pax_global_header00006660000000000000000000000064147663231530014524gustar00rootroot0000000000000052 comment=e6c2c2fd06d44240baa225cfd73a9116e9ea0027 ciftools-java-ciftools-java-7.0.1/000077500000000000000000000000001476632315300170315ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/.github/000077500000000000000000000000001476632315300203715ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/.github/workflows/000077500000000000000000000000001476632315300224265ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/.github/workflows/build.yml000066400000000000000000000023401476632315300242470ustar00rootroot00000000000000name: SonarCloud on: push: branches: - master pull_request: types: [opened, synchronize, reopened] jobs: build: name: Build and analyze runs-on: ubuntu-latest steps: - uses: actions/checkout@v3 with: fetch-depth: 0 # Shallow clones should be disabled for a better relevancy of analysis - name: Set up JDK 17 uses: actions/setup-java@v3 with: java-version: 17 distribution: 'zulu' # Alternative distribution options are available. - name: Cache SonarCloud packages uses: actions/cache@v3 with: path: ~/.sonar/cache key: ${{ runner.os }}-sonar restore-keys: ${{ runner.os }}-sonar - name: Cache Maven packages uses: actions/cache@v3 with: path: ~/.m2 key: ${{ runner.os }}-m2-${{ hashFiles('**/pom.xml') }} restore-keys: ${{ runner.os }}-m2 - name: Build and analyze env: GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }} # Needed to get PR information, if any SONAR_TOKEN: ${{ secrets.SONAR_TOKEN }} run: mvn -B verify org.sonarsource.scanner.maven:sonar-maven-plugin:sonar -Dsonar.projectKey=rcsb_ciftools-javaciftools-java-ciftools-java-7.0.1/.gitignore000066400000000000000000000002321476632315300210160ustar00rootroot00000000000000.idea/ target/ *.iml .DS_Store site/ /bin/ .classpath .project .metadata tmp/ *.tmp *.bak *.swp *~.nib local.properties .settings/ .loadpath .recommendersciftools-java-ciftools-java-7.0.1/CHANGELOG.md000066400000000000000000000226651476632315300206550ustar00rootroot00000000000000CIFTools Changelog ============= This project uses semantic versioning. Furthermore, this project provides code that was generated from schemata. Any schema change that introduces a breaking change in the generated code is considered as breaking for the whole project. Additional information is provided below when this occurs (named `Breaking schema changes`). Most of these occur in experimental categories and are unlikely to affect your code. `Breaking API changes` will be avoided starting with version 1.0.0. ciftools-java 7.0.1 - March 2025 ------------- * cache results of `DelegatingColumn#getArray()` to avoid performance penalty if schema type and actual data type differ (fixes #13) ciftools-java 7.0.0 - March 2025 ------------- ### Breaking schema changes * cif-core: * removal of `Atom`, `CifCore`, `Diffraction`, `DiffrnOrient`, `Display`, `Model`, `Publication`, `Structure`, and `Valence` categories ### General * dependency and schema updates ciftools-java 6.0.0 - March 2024 ------------- ### Breaking schema changes * cif-core: * renaming of `atom_site` tensors * `atom_type_scat_versus_stol_list` from float to String * drops `citation_author_key` * drops `citation_editor_id` * `journal_index_id` from int to String * `refln_f_complex_su` from float to String * mmCIF/ihm-extension: * drops `ihm_entry_collection_mapping.id` ciftools-java 5.0.2 - October 2023 ------------- ### Bug fixes * treat numbers that exceed `Integer.MAX_VALUE` as String ciftools-java 5.0.1 - May 2023 ------------- ### Bug fixes * harden detection of scientific notation in number type logic ciftools-java 5.0.0 - January 2023 ------------- ### Breaking schema changes * cif-core: * dropped `diffrn_standard` (duplicate of `diffrn_standards`) and renaming/retyping of several diffraction-related categories ciftools-java 4.0.5 - January 2023 ------------- ### Bug fixes * fix text writing when non-English number formats are used on the platform ciftools-java 4.0.4 - November 2022 ------------- ### Bug fixes * fix test failures on Java 17 (subtle gzip differences, #12) ciftools-java 4.0.3 - October 2022 ------------- ### General * schema update (mainly description in EM sub-schema) ciftools-java 4.0.2 - June 2022 ------------- ### Bug fixes * write `null` instead of empty map if all values are present and no mask is needed - otherwise other software might refuse to load files written by ciftools-java ciftools-java 4.0.1 - June 2022 ------------- ### Bug fixes * fix encoding classification when converting text to binary without schema ciftools-java 4.0.0 - May 2022 ------------- ### Bug fixes * update gson dependency to 2.8.9 ### Breaking schema changes * mmCIF/modelCIF: * `ma_protocol_step.method_type_other_details` -> `ma_protocol_step.details` * cif-core: * case changes for many column names, this affects Java access methods unless explicitly aliased by the dictionary * changes to handling of value ranges and standard uncertainty values (e.g. for melting points & temperature values in `chemical` category) * `citation_journal_issue` changed from int to String type * `citation_year` changes from String to int type ciftools-java 3.0.1 - November 2021 ------------- ### Bug fixes * proper handling of strings such as: `''cytochrome P450` ciftools-java 3.0.0 - September 2021 ------------- ### New features * add support for the CIF model extension (https://raw.githubusercontent.com/ihmwg/MA-dictionary/master/mmcif_ma.dic), relevant for AlphaFold models and other predicted structures ### Bug fixes * names in cifcore implementation now follow spec and are case-insensitive ### Breaking schema changes * mmCIF: * `em_focused_ion_beam.duration` changed from int to float type * `em_map.symmetry_space_group` changed from String to int type * `pdbx_struct_ncs_virus_gen.oper_id` changed from String to int type * `struct_ncs_ens_gen.oper_id` changed from String to int type * `struct_ncs_oper.id` changed from String to int type * cif-core: * case changes for many column names, this affects Java access methods unless explicitly aliased by the dictionary * `atom_type_scat_versus_stol_list` changed from String to float type * `model_site_adp_eigen_system` changed from String to `model_site_adp_eigenvalues` and `model_site_adp_eigenvectors` of float type ciftools-java 2.0.2 ------------- ### General * expose #getColumnNames for categories * minimized overhead by schema validation that implicitly happens when files are requested in a certain schema (previously validation would trigger decoding of all columns) ciftools-java 2.0.1 ------------- ### Bug fixes * overflow could result in allocation of arrays with negative size ciftools-java 2.0.0 ------------- ### Bug fixes * avoid enigmatic NullPointerException for #values() of empty columns - now returned Stream will be empty ### Breaking schema changes * mmCIF: changes to IHM, EM, and branched entities (see https://github.com/rcsb/ciftools-java/commit/caf1bd678dc89d73291e344e2c8ec999735ffc87) ciftools-java 1.0.0 ------------- ### General * stable release that targets Java 11 ciftools-java 0.10.1 ------------- ### New features * reintroduce Java 8 support ciftools-java 0.10.0 ------------- ### New features * schema now validates that it is compatible to the provided `CifFile` instance ### Breaking API changes * added `SchemaProvider#validate(CifFile)` that allows providers to set up hooks for validation * introduces custom exceptions * accessing an empty column throws `EmptyColumnException` * trying to apply an incorrect schema to a file throws `SchemaMismatchException` ciftools-java 0.9.1 ------------- ### Bug fixes * adds missing cifcore categories/columns ciftools-java 0.9.0 ------------- ### New features * access to (primitive) data array for all columns ### Breaking API changes * renames #getBinaryDataUnsafe to #getArray ciftools-java 0.8.0 ------------- ### New features * adds support for arbitrary schemata * clean mmCIF support * core-CIF support for CCDC files * schema support also during CifFile building ### Breaking API changes * not compatible with java 8 anymore * detaches CIF model from any schema - type-safe access now requires to specify SchemaProvider * several package and class names changed ciftools-java 0.7.1 ------------- ### New features * adds experimental support for CCDC files ciftools-java 0.7.0 ------------- ### New features * support for case insensitive handling of category and column names * `ProxyCategory` to delay class lookup for as long as possible * generic parsing option (`new CifOptions.CifOptionsBuilder().generic(true).build()`) that completely bypasses the schema * employs lazy loading of the class map used to instantiate categories and columns ### Breaking API changes * internal: use `Deque` to handle encoding chain - make @cleberecht proud * removes exposure of `LinkedHashMap` * removes UTF-8 support, CIF is assumed to be plain ASCII ### Bug fixes * updates fetch URL to RCSB ciftools-java 0.6.3 ------------- ### General * change BinaryCIF URL to RCSB resources ciftools-java 0.6.2 ------------- ### Bug fixes * avoids construction of `Gson` instance in `CifOptions` - thanks @BobHanson ciftools-java 0.6.1 ------------- ### Bug fixes * file format specification during reading is now honored correctly ciftools-java 0.6.0 ------------- ### New features * binaryCIF reading is now no-copy (i.e. the `InputStream` is directly consumed by readers/decoders rather than copied into a `byte[]`) ### Breaking API changes * changes (internal) reader classes to work on an `InputStream` rather than on `byte[]` * removes single-row encoding capabilities (performance was same but code complexity increased) ciftools-java 0.5.4 ------------- ### Bug fixes * writing of text CIF is now thread-safe ciftools-java 0.5.3 ------------- ### General * moving to Java 11 for development - build is still targeting Java 8 ciftools-java 0.5.2 ------------- ### Bug fixes * category builder keeps order of registered columns ciftools-java 0.5.1 ------------- ### New features * tweaks to builder * no explicit call to `leaveColumn()` required any more when `Column` was created via `enterColumn()` * binaryCIF now retains types for non-standard columns - text data still handles them as `StrColumn` in any case ### Bug fixes * stops leaking of GSON dependency to dependents ciftools-java 0.5.0 ------------- ### Breaking API changes * addresses flaw in API definition where invoking `build()` on `IntColumnBuilder`, `FloatColumnBuilder`, or `StrColumnBuilder` returned a generic `Column` rather than the concrete implementation ciftools-java 0.4.1 ------------- ### Bug fixes * fixed bug in IntervalQuantizationCodec ciftools-java 0.4.0 ------------- ### New features * GZIP support * automatic file type detection during reading: gzipped or plain, binary or text * several convenience methods provided by `CifIO` and `CifOptions` * support for other dictionary extensions: `chem_comp`, `entity_branch`, `ihm` * category and column filtering during writing of files ### Breaking API changes * merged `CifReader` and `CifWriter` into `CifIO` - e.g. `CifReader.readText(inputStream)` -> `CifIO.readFromInputStream(inputStream)` * drop single row behavior due to difficult detection and the risk of misinterpretation: there are rare cases where categories only having a single row in the dictionary contain multiple values in reality ### Bug fixes * removed instances of duplicated code * typos in documentation ciftools-java 0.3.0 ------------- ### General * initial release ciftools-java-ciftools-java-7.0.1/LICENSE.md000066400000000000000000000021011476632315300204270ustar00rootroot00000000000000The MIT License Copyright (c) 2019 - now, Sebastian Bittrich Permission is hereby granted, free of charge, to any person obtaining a copy of this software and associated documentation files (the "Software"), to deal in the Software without restriction, including without limitation the rights to use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies of the Software, and to permit persons to whom the Software is furnished to do so, subject to the following conditions: The above copyright notice and this permission notice shall be included in all copies or substantial portions of the Software. THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.ciftools-java-ciftools-java-7.0.1/README.md000066400000000000000000000215001476632315300203060ustar00rootroot00000000000000[![Maven Central](https://maven-badges.herokuapp.com/maven-central/org.rcsb/ciftools-java/badge.svg)](https://maven-badges.herokuapp.com/maven-central/org.rcsb/ciftools-java) [![Changelog](https://img.shields.io/badge/changelog--lightgrey.svg?style=flat)](https://github.com/rcsb/ciftools-java/blob/master/CHANGELOG.md) [![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.3948501.svg)](https://doi.org/10.5281/zenodo.3948501) # CIFTools CIFTools implements reading and writing of CIF files ([specification](http://www.iucr.org/resources/cif/spec/version1.1/cifsyntax)) as well as their efficiently encoded counterpart, called BinaryCIF. The idea is to have a robust, type-safe implementation for the handling of CIF files which does not care about the origin of the data: both conventional text-based and binary files should be handled the same way. ## Getting Started CIFTools is distributed by maven. To get started, append your `pom.xml` by: ```xml org.rcsb ciftools-java 7.0.0 ``` Requires Java 11. ## File Parsing Example ```Java class Demo { public static void main(String[] args) { String pdbId = "1acj"; boolean parseBinary = true; // CIF and BinaryCIF are stored in the same data structure // to access the data, it does not matter where and in which format the data came from // all relevant IO operations are exposed by the CifIO class CifFile cifFile; if (parseBinary) { // parse binary CIF from RCSB PDB cifFile = CifIO.readFromURL(new URL("https://models.rcsb.org/" + pdbId + ".bcif")); } else { // parse CIF from RCSB PDB cifFile = CifIO.readFromURL(new URL("https://files.rcsb.org/download/" + pdbId + ".cif")); } // fine-grained options are available in the CifOptions class // access can be generic or using a specified schema - currently supports MMCIF and CIF_CORE // you can even use a custom dictionary MmCifFile mmCifFile = cifFile.as(StandardSchemata.MMCIF); // get first block of CIF MmCifBlock data = mmCifFile.getFirstBlock(); // get category with name '_atom_site' from first block - access is type-safe, all categories // are inferred from the CIF schema AtomSite atomSite = data.getAtomSite(); FloatColumn cartnX = atomSite.getCartnX(); // obtain entry id String entryId = data.getEntry().getId().get(0); System.out.println(entryId); // calculate the average x-coordinate - #values() returns as DoubleStream as defined by the // schema for column 'Cartn_x' OptionalDouble averageCartnX = cartnX.values().average(); averageCartnX.ifPresent(System.out::println); // print the last residue sequence id - this time #values() returns an IntStream OptionalInt lastLabelSeqId = atomSite.getLabelSeqId().values().max(); lastLabelSeqId.ifPresent(System.out::println); // print record type - or #values() may be text Optional groupPdb = data.getAtomSite().getGroupPDB().values().findFirst(); groupPdb.ifPresent(System.out::println); } } ``` No difference exists in the API between text-based and binary CIF files. CIF files organize data in blocks, which contain categories (e.g. `AtomSite`), which contain columns (e.g. `CartnX`), which contain values of a particular type (e.g. `double` values representing x-coordinates of atoms). The correct names and types for all defined categories and column from the CIF dictionary are provided. Just as in Mol* implementation, all parsing and decoding is done as lazily as possible. This makes it cheap to acquire the data structure and hardly wastes any time on preparing information you will never access. In contrast to [MMTF](https://doi.org/10.1371/journal.pcbi.1005575), all data can be accessed if needed. ## Model Creation Example ```Java class Demo { public static void main(String[] args) { // all builder functionality is exposed by the CifBuilder class // again access can be generic or following a given schema MmCifFile cifFile = CifBuilder.enterFile(StandardSchemata.MMCIF) // create a block .enterBlock("1EXP") // create a category with name 'entry' .enterEntry() // set value of column 'id' .enterId() // to '1EXP' .add("1EXP") // leave current column .leaveColumn() // and category .leaveCategory() // create atom site category .enterAtomSite() // and specify some x-coordinates .enterCartnX() .add(1.0, -2.4, 4.5) // values can be unknown or not specified .markNextUnknown() .add(-3.14, 5.0) .leaveColumn() // after leaving, the builder is in AtomSite again and provides column names .enterCartnY() .add(0.0, -1.0, 2.72) .markNextNotPresent() .add(42, 100) .leaveColumn() // leaving the builder will release the CifFile instance .leaveCategory() .leaveBlock() .leaveFile(); // the created CifFile instance behaves like a parsed file and can be processed or written as needed System.out.println(new String(CifIO.writeText(cifFile))); System.out.println(cifFile.getFirstBlock().getEntry().getId().get(0)); cifFile.getFirstBlock() .getAtomSite() .getCartnX() .values() .forEach(System.out::println); } } ``` A step-wise builder is provided for the creation of `CifFile` instances. If a schema is provided, the builder is aware of category and column names and the corresponding type described by a column (e.g. the `add` function called above is not overloaded, but rather will only accept `String` values while in `entry.id` and only `double` values in `atom_site.Cartn_x`. ## Read AlphaFold Model & Convert to BinaryCIF ```Java class Demo { public static void main(String[] args) { String id = "AF-Q76EI6-F1-model_v4"; CifFile cifFile = CifIO.readFromURL(new URL("https://alphafold.ebi.ac.uk/files/" + id + ".cif")); MmCifFile mmCifFile = cifFile.as(StandardSchemata.MMCIF); // access to properties from the model-extension is provided // print average per-residue confidence score provided by AlphaFold System.out.println(mmCifFile.getFirstBlock() .getMaQaMetricLocal() .getMetricValue() .values() .average() .orElseThrow()); // convert to BinaryCIF representation byte[] output = CifIO.writeBinary(mmCifFile); } } ``` Computed structure models, e.g. from [AlphaFold](https://alphafold.ebi.ac.uk/), are supported. Access to categories and columns defined by the mmCIF model extension is provided. This includes e.g. quality/confidence scores of the prediction. Structure data can be converted to BinaryCIF files for more efficient storage & parsing of millions of files. ## Performance The implementation can read the full PDB archive (154,015 files) in little over 2 minutes. This is achieved by lazy decoding and parsing - all columns are decoded the first time when they are actually requested. Thus, the parsing overhead is kept minimal. Ciftools-java combines the compression and read performance of MMTF and the convenience of the CIF format. ![alt performance](https://raw.githubusercontent.com/rcsb/ciftools-java/master/performance.png) Handling gzipped files slows down parsing in most cases. The reduced files are either native MMTF files or contain a similar selection of CIF categories (i.e. they provide primarily atomic coordinates). ## Contributions & Related Projects - [molstar/ciftools](https://github.com/molstar/ciftools) a TypeScript/JavaScript implementation - [molstar/BinaryCIF](https://github.com/molstar/BinaryCIF) BinaryCIF format specification - [rcsb/py-mmcif](https://github.com/rcsb/py-mmcif) Python mmCIF Core Access Library The implementation is based on a number of other projects, namely: - [CIFtools.js](https://github.com/dsehnal/CIFTools.js) by David Sehnal - [Mol*](https://molstar.github.io) by Alexander Rose and David Sehnal - [MMTF](https://doi.org/10.1371/journal.pcbi.1005575) by RCSB ## References - Sehnal D, Bittrich S, Velankar S, Koča J, Svobodová R, Burley SK, Rose AS (2020) BinaryCIF and CIFTools—Lightweight, efficient and extensible macromolecular data management. 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"rrUX$9>$&M=op]JqxK^{ރ&d2yq"S"^= 8iƍ~6y?/dfp|ID?]׽6*Q.."u;::nBɘdTOU߃1w} \EdC&yckS'Z LBDDDDDDDDDDDDDDDDDDDDDD4oן%"-D.?ur=lӮ^y^S'g؎S>!Y34t…EvcM*)UB*jK{{{ZD>.[Sԉ0T]^9utt {FW=uF1 v8' "s]DunܸIUAmܸIykxx%hQu/<UN~6mچy~>=;SOc===' `zt"sqQHuhVU4]L&{+9q]]]Oxw)@qѮ>9T7h% att4CA*[.L&RD"c*٢E~cU=fʕ{aÆĩzi?縮{^{{{uQ2enͲ5@1_ٹsgkOOKaQS"u<7MDDDDDDDDDDD4u2mnnQ&9&"pm6mn>y/|N g|HDg2GN8("Uu/١Ϩ#6^߆juTSSS?=+;NdCmU)Ƙ}3 x݉~ڊ|^; h7H$6w_]---.TgPUϱc=G1Ẩ+Vص^U߄I,FDDDDDDDDDDDs;  [b*vC'+>c!A~ ИlH$")]E䴦c/pU0c]bEd׽OU/iooO昈v۷o2͹tIz[_IRp/Ív{H4tCDDDDDDDDDDDeDDDDDDDDDDDDDU y0Ɯ)T-o\c%KJW 9Bb cLs|zu. daùÓbq1xP_w`ߵ777ǿ_^ZH$:K+\WdY nDD>@sZZZ^]luގnWƘx7Y9u?H.v꿏51YAaGxkxvWϊW yIUO}% aۓ䝳9"""""""""""lD"q;;Sշp( x@?TWWrÆ /ވ^֭[p]CCÍ ,8bz0sEQUݨ vڠ)D"Դ*Brldmmm:VU5"rCkT"d29/7.F" tЎJF_d2OTWTuH$9!]d2\!8t X,H$5Y9u\ziz F!.]mux'y-"+8OT+ccc胈f=7VpIENDB`ciftools-java-ciftools-java-7.0.1/pom.xml000066400000000000000000000154451476632315300203570ustar00rootroot00000000000000 4.0.0 org.rcsb ciftools-java 7.0.1 jar A Java library for handling text and binary CIF files. ciftools-java https://github.com/rcsb/ciftools-java RCSB PDB https://www.rcsb.org/ MIT License https://www.opensource.org/licenses/mit-license.php Sebastian Bittrich sebastian.bittrich@rcsb.org RCSB PDB https://www.rcsb.org scm:git:git://github.com/rcsb/ciftools-java.git scm:git:git@github.com:rcsb/ciftools-java.git https://github.com/rcsb/ciftools-java ciftools-java-7.0.1 javax.annotation javax.annotation-api 1.3.2 com.google.code.gson gson 2.12.1 compile org.junit.jupiter junit-jupiter-api 5.12.0 test UTF-8 UTF-8 rcsb https://sonarcloud.io org.apache.maven.plugins maven-compiler-plugin 3.13.0 11 11 ossrh https://oss.sonatype.org/content/repositories/snapshots ossrh https://oss.sonatype.org/service/local/staging/deploy/maven2/ release org.sonatype.plugins nexus-staging-maven-plugin 1.7.0 true ossrh https://oss.sonatype.org/ true org.apache.maven.plugins maven-gpg-plugin 3.2.7 sign-artifacts verify sign --pinentry-mode loopback org.apache.maven.plugins maven-source-plugin 3.3.1 attach-sources jar-no-fork org.apache.maven.plugins maven-javadoc-plugin 3.11.2 11 attach-javadocs jar ciftools-java-ciftools-java-7.0.1/pom.xml.releaseBackup000066400000000000000000000154371476632315300231250ustar00rootroot00000000000000 4.0.0 org.rcsb ciftools-java 7.0.1-SNAPSHOT jar A Java library for handling text and binary CIF files. ciftools-java https://github.com/rcsb/ciftools-java RCSB PDB https://www.rcsb.org/ MIT License https://www.opensource.org/licenses/mit-license.php Sebastian Bittrich sebastian.bittrich@rcsb.org RCSB PDB https://www.rcsb.org scm:git:git://github.com/rcsb/ciftools-java.git scm:git:git@github.com:rcsb/ciftools-java.git https://github.com/rcsb/ciftools-java HEAD javax.annotation javax.annotation-api 1.3.2 com.google.code.gson gson 2.12.1 compile org.junit.jupiter junit-jupiter-api 5.12.0 test UTF-8 UTF-8 rcsb https://sonarcloud.io org.apache.maven.plugins maven-compiler-plugin 3.13.0 11 11 ossrh https://oss.sonatype.org/content/repositories/snapshots ossrh https://oss.sonatype.org/service/local/staging/deploy/maven2/ release org.sonatype.plugins nexus-staging-maven-plugin 1.7.0 true ossrh https://oss.sonatype.org/ true org.apache.maven.plugins maven-gpg-plugin 3.2.7 sign-artifacts verify sign --pinentry-mode loopback org.apache.maven.plugins maven-source-plugin 3.3.1 attach-sources jar-no-fork org.apache.maven.plugins maven-javadoc-plugin 3.11.2 11 attach-javadocs jar ciftools-java-ciftools-java-7.0.1/release.properties000066400000000000000000000024671476632315300226000ustar00rootroot00000000000000#release configuration #Tue Mar 18 09:58:37 PDT 2025 completedPhase=generate-release-poms exec.activateProfiles=release exec.pomFileName=pom.xml exec.snapshotReleasePluginAllowed=false pinExternals=false preparationGoals=clean verify project.dev.org.rcsb\:ciftools-java=7.0.2-SNAPSHOT project.rel.org.rcsb\:ciftools-java=7.0.1 project.scm.org.rcsb\:ciftools-java.connection=scm\:git\:git\://github.com/rcsb/ciftools-java.git project.scm.org.rcsb\:ciftools-java.developerConnection=scm\:git\:git@github.com\:rcsb/ciftools-java.git project.scm.org.rcsb\:ciftools-java.tag=HEAD project.scm.org.rcsb\:ciftools-java.url=https\://github.com/rcsb/ciftools-java projectVersionPolicyConfig=${projectVersionPolicyConfig}\n projectVersionPolicyId=default pushChanges=true releaseStrategyId=default remoteTagging=true scm.branchCommitComment=@{prefix} prepare branch @{releaseLabel} scm.commentPrefix=[maven-release-plugin] scm.developmentCommitComment=@{prefix} prepare for next development iteration scm.releaseCommitComment=@{prefix} prepare release @{releaseLabel} scm.rollbackCommitComment=@{prefix} rollback the release of @{releaseLabel} scm.tag=ciftools-java-7.0.1 scm.tagNameFormat=@{project.artifactId}-@{project.version} scm.url=scm\:git\:git@github.com\:rcsb/ciftools-java.git ciftools-java-ciftools-java-7.0.1/src/000077500000000000000000000000001476632315300176205ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/main/000077500000000000000000000000001476632315300205445ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/main/java/000077500000000000000000000000001476632315300214655ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/main/java/org/000077500000000000000000000000001476632315300222545ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/000077500000000000000000000000001476632315300232055ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/000077500000000000000000000000001476632315300237465ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/CifBuilder.java000066400000000000000000000021151476632315300266200ustar00rootroot00000000000000package org.rcsb.cif; import org.rcsb.cif.model.CifFile; import org.rcsb.cif.model.CifFileBuilder; import org.rcsb.cif.model.builder.CifFileBuilderImpl; import org.rcsb.cif.schema.SchemaProvider; import org.rcsb.cif.schema.StandardSchemata; /** * The entry point to create {@link CifFile} instances programmatically. */ public class CifBuilder { private CifBuilder() { // nothing here } /** * Start a new file without providing any schema. * @return a generic builder instance */ public static CifFileBuilder enterFile() { return new CifFileBuilderImpl(); } /** * Start a new file with a specified schema. * @param schemaProvider a provider of the desired schema - see {@link StandardSchemata} * @param the type of the file being created * @param the type of the builder being used * @return a schema-aware builder instance */ public static B enterFile(SchemaProvider schemaProvider) { return schemaProvider.createTypedBuilder(); } } ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/CifIO.java000066400000000000000000000333161476632315300255500ustar00rootroot00000000000000package org.rcsb.cif; import org.rcsb.cif.binary.BinaryCifReader; import org.rcsb.cif.binary.BinaryCifWriter; import org.rcsb.cif.model.CifFile; import org.rcsb.cif.text.TextCifReader; import org.rcsb.cif.text.TextCifWriter; import java.io.BufferedInputStream; import java.io.ByteArrayInputStream; import java.io.ByteArrayOutputStream; import java.io.IOException; import java.io.InputStream; import java.net.URL; import java.nio.file.Files; import java.nio.file.Path; import java.util.zip.GZIPInputStream; import java.util.zip.GZIPOutputStream; import java.util.zip.ZipException; /** * Collection of IO operations to retrieve, process, and write CIF files. All read and write operations are thread-safe. * The data model (i.e. {@link CifFile}, {@link org.rcsb.cif.model.Block}, {@link org.rcsb.cif.model.Category}, and * {@link org.rcsb.cif.model.Column}) is immutable to the user but maintains some internal state to improve performance. * Therefore, multi-threaded access to data of one {@link CifFile} is not safe and should be avoided. */ public class CifIO { private static final int BUFFER_SIZE = 65536; private static final CifOptions DEFAULT_OPTIONS = CifOptions.builder().build(); private CifIO() { // nothing here } /** * Read a {@link CifFile} from web. Refine the address via {@link CifOptions.CifOptionsBuilder#fetchUrl(String)}. Otherwise * binaryCIF will be loaded. * @param pdbId the pdbId which should be fetched from the web - the library will determine whether * the file is gzipped or plain information and whether it is in binary format (after resolving GZIP if * needed) or text the appropriate reader will be chosen automatically * @return a {@link CifFile} instance * @throws IOException thrown when reading fails */ public static CifFile readById(String pdbId) throws IOException { return readById(pdbId, DEFAULT_OPTIONS); } /** * Read a {@link CifFile} from web. Refine the address via {@link CifOptions.CifOptionsBuilder#fetchUrl(String)}. Otherwise * binaryCIF will be loaded. * @param pdbId the pdbId which should be fetched from the web - the library will determine whether * the file is gzipped or plain information and whether it is in binary format (after resolving GZIP if * needed) or text the appropriate reader will be chosen automatically * @param options {@link CifOptions} for the reading process * @return a {@link CifFile} instance * @throws IOException thrown when reading fails */ public static CifFile readById(String pdbId, CifOptions options) throws IOException { try { return readFromURL(new URL(String.format(options.getFetchUrl(), pdbId.toLowerCase())), options); } catch (ParsingException e) { throw new ParsingException("parsing failed - potentially wrong URL", e); } } /** * Read a {@link CifFile} from a given {@link URL}. * @param url the {@link URL} from which to read - the library will determine whether the file is gzipped or plain * information and whether it is in binary format (after resolving GZIP if needed) or text the * appropriate reader will be chosen automatically * @return a {@link CifFile} instance * @throws IOException thrown when reading fails */ public static CifFile readFromURL(URL url) throws IOException { return readFromURL(url, DEFAULT_OPTIONS); } /** * Read a {@link CifFile} from a given {@link URL}. * @param url the {@link URL} from which to read - the library will determine whether the file is gzipped or plain * information and whether it is in binary format (after resolving GZIP if needed) or text the * appropriate reader will be chosen automatically * @param options {@link CifOptions} for the reading process * @return a {@link CifFile} instance * @throws IOException thrown when reading fails */ public static CifFile readFromURL(URL url, CifOptions options) throws IOException { return readFromInputStream(url.openStream(), options); } /** * Read a {@link CifFile} from a given {@link Path}. * @param path the {@link Path} from which to read - the library will determine whether the file is gzipped or plain * information and whether it is in binary format (after resolving GZIP if needed) or text the * appropriate reader will be chosen automatically * @return a {@link CifFile} instance * @throws IOException thrown when reading fails */ public static CifFile readFromPath(Path path) throws IOException { return readFromPath(path, DEFAULT_OPTIONS); } /** * Read a {@link CifFile} from a given {@link Path}. * @param path the {@link Path} from which to read - the library will determine whether the file is gzipped or plain * information and whether it is in binary format (after resolving GZIP if needed) or text the * appropriate reader will be chosen automatically * @param options {@link CifOptions} for the reading process * @return a {@link CifFile} instance * @throws IOException thrown when reading fails */ public static CifFile readFromPath(Path path, CifOptions options) throws IOException { return readFromInputStream(Files.newInputStream(path), options); } /** * Read a {@link CifFile} from a given {@link InputStream}. * @param inputStream the {@link InputStream} to process - the library will determine whether the file is gzipped or * plain information and whether it is in binary format (after resolving GZIP if needed) or text * - the appropriate reader will be chosen automatically * @return a {@link CifFile} instance * @throws IOException thrown when reading fails */ public static CifFile readFromInputStream(InputStream inputStream) throws IOException { return readFromInputStream(inputStream, DEFAULT_OPTIONS); } /** * Read a {@link CifFile} from a given {@link InputStream}. * @param inputStream the {@link InputStream} to process - the library will determine whether the file is gzipped or * plain information and whether it is in binary format (after resolving GZIP if needed) or text * - the appropriate reader will be chosen automatically * @param options {@link CifOptions} for the reading process * @return a {@link CifFile} instance * @throws IOException thrown when reading fails */ public static CifFile readFromInputStream(InputStream inputStream, CifOptions options) throws IOException { // performance: explicitly buffer stream, increases performance drastically if (!(inputStream instanceof BufferedInputStream) && !(inputStream instanceof ByteArrayInputStream)) { inputStream = new BufferedInputStream(inputStream, BUFFER_SIZE); } CifOptions.CifOptionsBuilder.FileFormat fileFormat = options.getFileFormat(); if (fileFormat == null) { return readFromInputStreamByGuessingFileFormat(inputStream, options); } else { return readFromInputStreamWithSpecifiedFileFormat(inputStream, options, fileFormat); } } private static CifFile readFromInputStreamWithSpecifiedFileFormat(InputStream inputStream, CifOptions options, CifOptions.CifOptionsBuilder.FileFormat fileFormat) throws IOException { try { // handle compression if present if (fileFormat == CifOptions.CifOptionsBuilder.FileFormat.BCIF_GZIPPED || fileFormat == CifOptions.CifOptionsBuilder.FileFormat.CIF_GZIPPED) { inputStream = new GZIPInputStream(inputStream, BUFFER_SIZE); } } catch (ZipException e) { inputStream.close(); throw new ParsingException("Not in GZIP format", e); } if (fileFormat == CifOptions.CifOptionsBuilder.FileFormat.BCIF_GZIPPED || fileFormat == CifOptions.CifOptionsBuilder.FileFormat.BCIF_PLAIN) { return new BinaryCifReader(options).read(inputStream); } else { return new TextCifReader(options).read(inputStream); } } private static final int GZIP_MAGIC = 31; private static final int BINARY_MAGIC = 131; private static CifFile readFromInputStreamByGuessingFileFormat(InputStream inputStream, CifOptions options) throws IOException { // check if gzipped - mark this position - the mark will become invalid after 1 byte was read int magicNumber = readMagicNumber(inputStream); boolean gzipped = GZIP_MAGIC == magicNumber; // if gzipped, wrap stream in inflater if (gzipped) { return readFromInputStream(new GZIPInputStream(inputStream, BUFFER_SIZE), options); } // determine binary or text if (magicNumber == BINARY_MAGIC) { return new BinaryCifReader(options).read(inputStream); } else { return new TextCifReader(options).read(inputStream); } } private static int readMagicNumber(InputStream inputStream) throws IOException { inputStream.mark(1); int magicNumber = inputStream.read() & 0xFF; // move back to start of stream inputStream.reset(); return magicNumber; } /** * Write a binary {@link CifFile} to a given {@link Path}. * @param cifFile the {@link CifFile} to process * @param outputFile the {@link Path} where the content should be written * @throws IOException thrown when writing fails */ public static void writeBinary(CifFile cifFile, Path outputFile) throws IOException { writeBinary(cifFile, outputFile, DEFAULT_OPTIONS); } /** * Write a binary {@link CifFile} to a given {@link Path}. * @param cifFile the {@link CifFile} to process * @param outputFile the {@link Path} where the content should be written * @param options {@link CifOptions} for the writing process * @throws IOException thrown when writing fails */ public static void writeBinary(CifFile cifFile, Path outputFile, CifOptions options) throws IOException { Files.write(outputFile, writeBinary(cifFile, options)); } /** * Convert a {@link CifFile} to its binary byte[] representation. * @param cifFile the {@link CifFile} to process * @return a byte[] representing the information to write * @throws IOException thrown when writing fails */ public static byte[] writeBinary(CifFile cifFile) throws IOException { return writeBinary(cifFile, DEFAULT_OPTIONS); } /** * Convert a {@link CifFile} to its binary byte[] representation. * @param cifFile the {@link CifFile} to process * @param options {@link CifOptions} for the writing process * @return a byte[] representing the information to write * @throws IOException thrown when writing fails */ public static byte[] writeBinary(CifFile cifFile, CifOptions options) throws IOException { byte[] raw = new BinaryCifWriter(options).write(cifFile); return options.isGzip() ? compress(raw) : raw; } /** * Write a text {@link CifFile} to a given {@link Path}. * @param cifFile the {@link CifFile} to process * @param outputFile the {@link Path} where the content should be written * @throws IOException thrown when writing fails */ public static void writeText(CifFile cifFile, Path outputFile) throws IOException { writeText(cifFile, outputFile, DEFAULT_OPTIONS); } /** * Write a text {@link CifFile} to a given {@link Path}. * @param cifFile the {@link CifFile} to process * @param outputFile the {@link Path} where the content should be written * @param options {@link CifOptions} for the writing process * @throws IOException thrown when writing fails */ public static void writeText(CifFile cifFile, Path outputFile, CifOptions options) throws IOException { Files.write(outputFile, writeText(cifFile, options)); } /** * Convert a {@link CifFile} to its text byte[] representation. * @param cifFile the {@link CifFile} to process * @return a byte[] representing the information to write * @throws IOException thrown when conversion fails */ public static byte[] writeText(CifFile cifFile) throws IOException { return writeText(cifFile, DEFAULT_OPTIONS); } /** * Convert a {@link CifFile} to its text byte[] representation. * @param cifFile the {@link CifFile} to process * @param options {@link CifOptions} for the writing process * @return a byte[] representing the information to write * @throws IOException thrown when conversion fails */ public static byte[] writeText(CifFile cifFile, CifOptions options) throws IOException { byte[] raw = new TextCifWriter(options).write(cifFile); return options.isGzip() ? compress(raw) : raw; } /** * Use standard GZIP to compress data. * @param bytes the array of bytes to compress * @return a byte array containing the compressed data * @throws IOException failing */ private static byte[] compress(byte[] bytes) throws IOException { byte[] output; try (ByteArrayOutputStream byteStream = new ByteArrayOutputStream(bytes.length)) { try (GZIPOutputStream zipStream = new GZIPOutputStream(byteStream)) { zipStream.write(bytes); } output = byteStream.toByteArray(); } return output; } } ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/CifOptions.java000066400000000000000000000402251476632315300266710ustar00rootroot00000000000000package org.rcsb.cif; import com.google.gson.Gson; import com.google.gson.reflect.TypeToken; import org.rcsb.cif.binary.codec.BinaryCifCodec; import java.io.BufferedReader; import java.io.IOException; import java.io.UncheckedIOException; import java.lang.reflect.Type; import java.nio.file.Files; import java.nio.file.Path; import java.util.ArrayList; import java.util.Arrays; import java.util.List; import java.util.Optional; import java.util.stream.Collectors; /** *

Allows to set options for CIF writing. Acquire by calling {@link CifOptions#builder()}. Pass into {@link CifIO} * functions. Use white- and blacklist functions to select a subset of categories and/or columns to write. If a value is * present in both white- and blacklist, the blacklist values will trump the whitelist.

* *

For now only writer classes will respect these options. They can be passed to reader classes as well, however * there are currently no relevant options for CIF reading.

*/ public class CifOptions { private final boolean gzip; private final String encoder; private final String fetchUrl; private final List categoryWhitelist; private final List categoryBlacklist; private final List columnWhitelist; private final List columnBlacklist; private final List encodingStrategyHints; private final CifOptionsBuilder.FileFormat fileFormat; private CifOptions(CifOptionsBuilder builder) { this.gzip = builder.gzip; this.encoder = builder.encoder; this.fetchUrl = builder.fetchUrl; this.categoryWhitelist = builder.categoryWhitelist; this.categoryBlacklist = builder.categoryBlacklist; this.columnWhitelist = builder.columnWhitelist; this.columnBlacklist = builder.columnBlacklist; this.fileFormat = builder.fileFormat; // ensure that column whitelist to propagated to categories List categoriesToAdd = columnWhitelist.stream() .map(fullColumnName -> fullColumnName.split("\\.")[0]) .distinct() .filter(categoryName -> !columnWhitelist.contains(categoryName)) .collect(Collectors.toList()); categoryWhitelist.addAll(categoriesToAdd); this.encodingStrategyHints = builder.encodingStrategyHints; } /** * Allows for downstream GZIP operations. * @return true if the output should be gzipped */ public boolean isGzip() { return gzip; } /** * The name of the encoder which should be written to files. * @return a String representing the encoder name */ public String getEncoder() { return encoder; } /** * The URL from which files should be fetched - must follow the pattern: www.source.com/%s.cif, where * %s represents the pdbId to be inserted into the URL to fetch the correct file. * @return the specified fetch URL */ public String getFetchUrl() { return fetchUrl; } /** * Checks whether this category should be written to output files. Specify via the white- and blacklists. * @param categoryName the category name to check * @return true if this category should be written to output files * @see CifOptions.CifOptionsBuilder#categoryWhitelist(String...) * @see CifOptions.CifOptionsBuilder#categoryBlacklist(String...) */ public boolean filterCategory(String categoryName) { if (categoryBlacklist.contains(categoryName)) { return false; } else return categoryWhitelist.isEmpty() || categoryWhitelist.contains(categoryName); } /** * Checks whether this column should be written to output files. Specify via the white- and blacklists. * @param categoryName the category name to check * @param columnName the column name to check * @return true if this column should be written to output files * @see CifOptions.CifOptionsBuilder#columnWhitelist(String...) * @see CifOptions.CifOptionsBuilder#columnBlacklist(String...) */ public boolean filterColumn(String categoryName, String columnName) { String fullColumnName = categoryName + "." + columnName; if (columnBlacklist.contains(fullColumnName)) { return false; } else return columnWhitelist.stream().noneMatch(fcn -> fcn.split("\\.")[0].equals(categoryName)) || columnWhitelist.contains(fullColumnName); } /** * Reports whether a particular encoding or floating-point precision is specified for this particular column. * @param categoryName the category name to check * @param columnName the column name to check * @return an optional wrapping an {@link EncodingStrategyHint} */ public Optional getEncodingStrategyHint(String categoryName, String columnName) { return encodingStrategyHints.stream() .filter(encodingStrategyHint -> encodingStrategyHint.getCategoryName().equals(categoryName) && encodingStrategyHint.getColumnName().equals(columnName)) .findFirst(); } /** * Reports if the input file format was specified for reading. * @return the {@link CifOptionsBuilder.FileFormat} if set and null otherwise */ public CifOptionsBuilder.FileFormat getFileFormat() { return fileFormat; } /** * Acquire the actual builder instance. * @return a {@link CifOptionsBuilder} */ public static CifOptionsBuilder builder() { return new CifOptionsBuilder(); } /** * Internal class to handle the option building process. */ public static class CifOptionsBuilder { private static final String FETCH_URL = "https://models.rcsb.org/%s.bcif"; private boolean gzip = false; private String encoder = BinaryCifCodec.CODEC_NAME; private String fetchUrl = FETCH_URL; private final List categoryWhitelist = new ArrayList<>(); private final List categoryBlacklist = new ArrayList<>(); private final List columnWhitelist = new ArrayList<>(); private final List columnBlacklist = new ArrayList<>(); private final List encodingStrategyHints = new ArrayList<>(); private FileFormat fileFormat; /** * Allows for downstream GZIP operations. * @param gzip true if the output should be gzipped * @return this builder instance */ public CifOptionsBuilder gzip(boolean gzip) { this.gzip = gzip; return this; } /** * The name of the encoder which should be written to files. * @param encoder String representing the encoder name * @return this builder instance */ public CifOptionsBuilder encoder(String encoder) { this.encoder = encoder; return this; } /** * The URL from which files should be fetched - must follow the pattern: www.source.com/%s.cif, * where %s represents the pdbId to be inserted into the URL to fetch the correct file. * @param fetchUrl the specified fetch URL * @return this builder instance */ public CifOptionsBuilder fetchUrl(String fetchUrl) { this.fetchUrl = fetchUrl; return this; } /** * Add entries to the category whitelist. If the whitelist has any entries, the category must be explicitly * contained for the category to appear in the output. * @param categoryWhitelist a collection of String values to explicitly include in the output, all other * possible entries will be implicitly excluded * @return this builder instance */ public CifOptionsBuilder categoryWhitelist(String... categoryWhitelist) { return categoryWhitelist(Arrays.asList(categoryWhitelist)); } /** * Add entries to the category whitelist. If the whitelist has any entries, the category must be explicitly * contained for the category to appear in the output. * @param categoryWhitelist a collection of String values to explicitly include in the output, all other * possible entries will be implicitly excluded * @return this builder instance */ public CifOptionsBuilder categoryWhitelist(List categoryWhitelist) { this.categoryWhitelist.addAll(categoryWhitelist); return this; } /** * Add entries to the category blacklist. Any entries will be ignored when composing the output. * @param categoryBlacklist a collection of String values to explicitly exclude from the output, all other * possible entries will be implicitly included * @return this builder instance */ public CifOptionsBuilder categoryBlacklist(String... categoryBlacklist) { return categoryBlacklist(Arrays.asList(categoryBlacklist)); } /** * Add entries to the category blacklist. Any entries will be ignored when composing the output. * @param categoryBlacklist a collection of String values to explicitly exclude from the output, all other * possible entries will be implicitly included * @return this builder instance */ public CifOptionsBuilder categoryBlacklist(List categoryBlacklist) { this.categoryBlacklist.addAll(categoryBlacklist); return this; } /** * Add entries to the column whitelist. If the whitelist has any entries, the column must be explicitly * contained for the column to appear in the output. Names follow the pattern * category_name.column_name. * @param columnWhitelist a collection of String values to explicitly include in the output, all other * possible entries will be implicitly excluded * @return this builder instance */ public CifOptionsBuilder columnWhitelist(String... columnWhitelist) { return columnWhitelist(Arrays.asList(columnWhitelist)); } /** * Add entries to the column whitelist. If the whitelist has any entries, the column must be explicitly * contained for the column to appear in the output. Names follow the pattern * category_name.column_name. * @param columnWhitelist a collection of String values to explicitly include in the output, all other * possible entries will be implicitly excluded * @return this builder instance */ public CifOptionsBuilder columnWhitelist(List columnWhitelist) { this.columnWhitelist.addAll(columnWhitelist); return this; } /** * Add entries to the column blacklist. Any entries will be ignored when composing the output. Names follow the * pattern category_name.column_name. * @param columnBlacklist a collection of String values to explicitly exclude from the output, all other * possible entries will be implicitly included * @return this builder instance */ public CifOptionsBuilder columnBlacklist(String... columnBlacklist) { return columnBlacklist(Arrays.asList(columnBlacklist)); } /** * Add entries to the column blacklist. Any entries will be ignored when composing the output. Names follow the * pattern category_name.column_name. * @param columnBlacklist a collection of String values to explicitly exclude from the output, all other * possible entries will be implicitly included * @return this builder instance */ public CifOptionsBuilder columnBlacklist(List columnBlacklist) { this.columnBlacklist.addAll(columnBlacklist); return this; } // Lazy initialization if no JSON is desired static class GsonHolder { static final Gson instance = new Gson(); } static class ListTypeHolder { static final Type instance = new TypeToken>(){}.getType(); } /** * Read {@link EncodingStrategyHint} data from a JSON file. * @param path the file to read * @return this builder instance */ public CifOptionsBuilder encodingStrategyHint(Path path) { try (BufferedReader bufferedReader = Files.newBufferedReader(path)) { return encodingStrategyHint(bufferedReader.lines().collect(Collectors.joining())); } catch (IOException e) { throw new UncheckedIOException(e); } } /** * Read {@link EncodingStrategyHint} data from a JSON string. * @param json the string to read * @return this builder instance */ public CifOptionsBuilder encodingStrategyHint(String json) { this.encodingStrategyHints.addAll(GsonHolder.instance.fromJson(json, ListTypeHolder.instance)); return this; } /** * Manually specify encoding strategy and precision for a column. * @param categoryName the category name * @param columnName the column name * @param encoding the encoding to employ: "pack" | "rle" | "delta" | "delta-rle" * @param precision the number of decimal places to keep during {@link org.rcsb.cif.binary.encoding.FixedPointEncoding} * @return this builder instance */ public CifOptionsBuilder encodingStrategyHint(String categoryName, String columnName, String encoding, int precision) { this.encodingStrategyHints.add(new EncodingStrategyHint(categoryName, columnName, encoding, precision)); return this; } /** * Manually specify encoding strategy and precision for a column. * @param encodingStrategyHints the hints to process * @return this builder instance */ public CifOptionsBuilder encodingStrategyHint(EncodingStrategyHint... encodingStrategyHints) { return encodingStrategyHint(Arrays.asList(encodingStrategyHints)); } /** * Manually specify encoding strategy and precision for a column. * @param encodingStrategyHints the hints to process * @return this builder instance */ public CifOptionsBuilder encodingStrategyHint(List encodingStrategyHints) { this.encodingStrategyHints.addAll(encodingStrategyHints); return this; } /** * Supported file formats. */ public enum FileFormat { /** * .bcif */ BCIF_PLAIN, /** * .bcif.gz */ BCIF_GZIPPED, /** * .cif */ CIF_PLAIN, /** * .cif.gz */ CIF_GZIPPED } /** * The library can automatically detect compression and file format. This involves some guessing and can be * omitted by specifying the format explicitly. This may increase performance and will improve safety when * malformed or unexpected files are handled. * @param fileFormat an instance of the supported file formats * @return this builder instance */ public CifOptionsBuilder fileFormatHint(FileFormat fileFormat) { this.fileFormat = fileFormat; return this; } /** * Exit this builder and retrieve the actual, immutable {@link CifOptions} instance. * @return a {@link CifOptions} instance */ public CifOptions build() { return new CifOptions(this); } } } ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/Demo.java000066400000000000000000000123011476632315300254720ustar00rootroot00000000000000package org.rcsb.cif; import org.rcsb.cif.model.CifFile; import org.rcsb.cif.model.FloatColumn; import org.rcsb.cif.schema.StandardSchemata; import org.rcsb.cif.schema.mm.AtomSite; import org.rcsb.cif.schema.mm.MmCifBlock; import org.rcsb.cif.schema.mm.MmCifFile; import java.io.IOException; import java.net.URL; import java.util.Optional; import java.util.OptionalDouble; import java.util.OptionalInt; class Demo { public static void main(String[] args) throws IOException { parseFile(); System.out.println(); buildModel(); System.out.println(); convertAlphaFold(); } private static void parseFile() throws IOException { String pdbId = "1acj"; boolean parseBinary = true; // CIF and BinaryCIF are stored in the same data structure // to access the data, it does not matter where and in which format the data came from // all relevant IO operations are exposed by the CifIO class CifFile cifFile; if (parseBinary) { // parse binary CIF from RCSB PDB cifFile = CifIO.readFromURL(new URL("https://models.rcsb.org/" + pdbId + ".bcif")); } else { // parse CIF from RCSB PDB cifFile = CifIO.readFromURL(new URL("https://files.rcsb.org/download/" + pdbId + ".cif")); } // fine-grained options are available in the CifOptions class // access can be generic or using a specified schema - currently supports MMCIF and CIF_CORE // you can even use a custom dictionary MmCifFile mmCifFile = cifFile.as(StandardSchemata.MMCIF); // get first block of CIF MmCifBlock data = mmCifFile.getFirstBlock(); // get category with name '_atom_site' from first block - access is type-safe, all categories // are inferred from the CIF schema AtomSite atomSite = data.getAtomSite(); FloatColumn cartnX = atomSite.getCartnX(); // obtain entry id String entryId = data.getEntry().getId().get(0); System.out.println(entryId); // calculate the average x-coordinate - #values() returns as DoubleStream as defined by the // schema for column 'Cartn_x' OptionalDouble averageCartnX = cartnX.values().average(); averageCartnX.ifPresent(System.out::println); // print the last residue sequence id - this time #values() returns an IntStream OptionalInt lastLabelSeqId = atomSite.getLabelSeqId().values().max(); lastLabelSeqId.ifPresent(System.out::println); // print record type - or #values() may be text Optional groupPdb = data.getAtomSite().getGroupPDB().values().findFirst(); groupPdb.ifPresent(System.out::println); } private static void buildModel() throws IOException { // all builder functionality is exposed by the CifBuilder class // again access can be generic or following a given schema MmCifFile cifFile = CifBuilder.enterFile(StandardSchemata.MMCIF) // create a block .enterBlock("1EXP") // create a category with name 'entry' .enterEntry() // set value of column 'id' .enterId() // to '1EXP' .add("1EXP") // leave current column .leaveColumn() // and category .leaveCategory() // create atom site category .enterAtomSite() // and specify some x-coordinates .enterCartnX() .add(1.0, -2.4, 4.5) // values can be unknown or not specified .markNextUnknown() .add(-3.14, 5.0) .leaveColumn() // after leaving, the builder is in AtomSite again and provides column names .enterCartnY() .add(0.0, -1.0, 2.72) .markNextNotPresent() .add(42, 100) .leaveColumn() // leaving the builder will release the CifFile instance .leaveCategory() .leaveBlock() .leaveFile(); // the created CifFile instance behaves like a parsed file and can be processed or written as needed System.out.println(new String(CifIO.writeText(cifFile))); System.out.println(cifFile.getFirstBlock().getEntry().getId().get(0)); cifFile.getFirstBlock() .getAtomSite() .getCartnX() .values() .forEach(System.out::println); } private static void convertAlphaFold() throws IOException { String id = "AF-Q76EI6-F1-model_v4"; CifFile cifFile = CifIO.readFromURL(new URL("https://alphafold.ebi.ac.uk/files/" + id + ".cif")); MmCifFile mmCifFile = cifFile.as(StandardSchemata.MMCIF); // print average quality score System.out.println(mmCifFile.getFirstBlock() .getMaQaMetricLocal() .getMetricValue() .values() .average() .orElseThrow()); // convert to BinaryCIF representation byte[] output = CifIO.writeBinary(mmCifFile); } } ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/EmptyColumnException.java000066400000000000000000000003501476632315300307420ustar00rootroot00000000000000package org.rcsb.cif; /** * Indicates that data for an empty column was requested. */ public class EmptyColumnException extends RuntimeException { public EmptyColumnException(String message) { super(message); } } ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/EncodingException.java000066400000000000000000000003751476632315300302230ustar00rootroot00000000000000package org.rcsb.cif; public class EncodingException extends RuntimeException { public EncodingException(String message) { super(message); } public EncodingException(String message, Exception e) { super(message, e); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/EncodingStrategyHint.java000066400000000000000000000046651476632315300307200ustar00rootroot00000000000000package org.rcsb.cif; /** * Encoding hints can be used to specify the encoding and/or precision for particular columns in the data structure. * If not provided, the library will find the most efficient encoding automatically. */ public class EncodingStrategyHint { private String categoryName; private String columnName; private String encoding; private Integer precision; public EncodingStrategyHint() { } /** * Construct a hint from scratch. * @param categoryName the category referenced * @param columnName the column reference * @param encoding the encoding to employ * @param precision the precision (number of decimal places to keep) */ public EncodingStrategyHint(String categoryName, String columnName, String encoding, Integer precision) { this.categoryName = categoryName; this.columnName = columnName; this.encoding = encoding; this.precision = precision; } /** * The category this hint refers to. * @return a string */ public String getCategoryName() { return categoryName; } /** * Change the category this hint refers to. * @param categoryName the new category name */ public void setCategoryName(String categoryName) { this.categoryName = categoryName; } /** * The column this hint refers to. * @return a string */ public String getColumnName() { return columnName; } /** * Change the column this hint refers to. * @param columnName the new column name */ public void setColumnName(String columnName) { this.columnName = columnName; } /** * Report the encoding strategy to employ. * @return a string of "pack" | "rle" | "delta" | "delta-rle" */ public String getEncoding() { return encoding; } /** * Change the encoding strategy to employ. * @param encoding "pack" | "rle" | "delta" | "delta-rle" */ public void setEncoding(String encoding) { this.encoding = encoding; } /** * Report the precision to honor. * @return an int */ public Integer getPrecision() { return precision; } /** * Specify the precision for this column. * @param precision the number of decimal places to keep during encoding */ public void setPrecision(Integer precision) { this.precision = precision; } } ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/ParsingException.java000066400000000000000000000006241476632315300300750ustar00rootroot00000000000000package org.rcsb.cif; /** * Indicates that Cif parsing failed. */ public class ParsingException extends RuntimeException { public ParsingException(String message) { super(message); } public ParsingException(String message, int line) { super(message + " [" + line + "]"); } public ParsingException(String message, Exception e) { super(message, e); } } ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/SchemaMismatchException.java000066400000000000000000000005371476632315300313630ustar00rootroot00000000000000package org.rcsb.cif; /** * Indicates potential schema validations by using incorrect schemata. */ public class SchemaMismatchException extends RuntimeException { public SchemaMismatchException(String message) { super(message); } public SchemaMismatchException(String message, Exception e) { super(message, e); } } ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/binary/000077500000000000000000000000001476632315300252325ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/binary/BinaryCifReader.java000066400000000000000000000062501476632315300310710ustar00rootroot00000000000000package org.rcsb.cif.binary; import org.rcsb.cif.CifOptions; import org.rcsb.cif.ParsingException; import org.rcsb.cif.binary.codec.BinaryCifCodec; import org.rcsb.cif.binary.codec.MessagePackCodec; import org.rcsb.cif.model.Block; import org.rcsb.cif.model.Category; import org.rcsb.cif.model.CifFile; import org.rcsb.cif.model.LinkedCaseInsensitiveMap; import org.rcsb.cif.model.binary.BinaryBlock; import org.rcsb.cif.model.binary.BinaryCategory; import org.rcsb.cif.model.binary.BinaryFile; import java.io.InputStream; import java.util.ArrayList; import java.util.Collections; import java.util.List; import java.util.Map; public class BinaryCifReader { public BinaryCifReader(CifOptions options) { } @SuppressWarnings("unchecked") public CifFile read(InputStream inputStream) throws ParsingException { Map unpacked; try (inputStream) { unpacked = MessagePackCodec.decode(inputStream); } catch (ClassCastException e) { throw new ParsingException("File seems to not be in binary CIF format. Encountered unexpected cast.", e); } catch (Exception e) { throw new ParsingException("Parsing failed.", e); } String versionString = (String) unpacked.get("version"); if (!versionString.startsWith(BinaryCifCodec.MIN_VERSION)) { throw new ParsingException("Unsupported format version. Current " + versionString + ", required " + BinaryCifCodec.MIN_VERSION + "."); } String encoder = (String) unpacked.get("encoder"); Object[] rawBlocks = (Object[]) unpacked.get("dataBlocks"); List dataBlocks = new ArrayList<>(rawBlocks.length); for (Object rawBlock : rawBlocks) { Map map = (Map) rawBlock; String header = (String) map.get("header"); Map categories = new LinkedCaseInsensitiveMap<>(); try { for (Object o : (Object[]) map.get("categories")) { Map cat = (Map) o; String name = (String) cat.get("name"); categories.put(name.substring(1), createBinaryCategory(cat)); } dataBlocks.add(new BinaryBlock(categories, header)); } catch (NullPointerException e) { // don't really need this but the parser may be tricked by malformed files into exploring data and dying with NPE dataBlocks.add(new BinaryBlock(Collections.emptyMap(), header)); } } return new BinaryFile(dataBlocks, versionString, encoder); } private Category createBinaryCategory(Map encodedCategory) { // if rowCount ever throws NPEs again: the problem is a wrongly parsed map length in MessagePackCodec String name = ((String) encodedCategory.get("name")).substring(1); Object rawColumns = encodedCategory.get("columns"); int rowCount = (int) encodedCategory.get("rowCount"); Object[] encodedFields = (Object[]) rawColumns; return new BinaryCategory(name, rowCount, encodedFields); } } ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/binary/BinaryCifWriter.java000066400000000000000000000306761476632315300311540ustar00rootroot00000000000000package org.rcsb.cif.binary; import org.rcsb.cif.CifOptions; import org.rcsb.cif.EncodingStrategyHint; import org.rcsb.cif.binary.codec.BinaryCifCodec; import org.rcsb.cif.binary.codec.MessagePackCodec; import org.rcsb.cif.binary.data.ByteArray; import org.rcsb.cif.binary.data.Float64Array; import org.rcsb.cif.binary.data.Int32Array; import org.rcsb.cif.binary.data.StringArray; import org.rcsb.cif.binary.data.Uint8Array; import org.rcsb.cif.binary.encoding.ByteArrayEncoding; import org.rcsb.cif.binary.encoding.Encoding; import org.rcsb.cif.binary.encoding.FixedPointEncoding; import org.rcsb.cif.binary.encoding.RunLengthEncoding; import org.rcsb.cif.binary.encoding.StringArrayEncoding; import org.rcsb.cif.model.Block; import org.rcsb.cif.model.Category; import org.rcsb.cif.model.CifFile; import org.rcsb.cif.model.Column; import org.rcsb.cif.model.FloatColumn; import org.rcsb.cif.model.IntColumn; import org.rcsb.cif.model.StrColumn; import org.rcsb.cif.model.ValueKind; import java.util.LinkedHashMap; import java.util.List; import java.util.Map; import java.util.stream.Collectors; public class BinaryCifWriter { private final CifOptions options; public BinaryCifWriter(CifOptions options) { this.options = options; } public byte[] write(CifFile cifFile) { Map file = encodeFile(cifFile); return MessagePackCodec.encode(file); } private Map encodeFile(CifFile cifFile) { // naming: uses cifEntity for original model and entity for the map representation ready for MessagePack Map file = new LinkedHashMap<>(); file.put("encoder", options.getEncoder()); file.put("version", BinaryCifCodec.VERSION); Object[] blocks = new Object[cifFile.getBlocks().size()]; int blockCount = 0; file.put("dataBlocks", blocks); for (Block cifBlock : cifFile.getBlocks()) { Map block = new LinkedHashMap<>(); String blockHeader = cifBlock.getBlockHeader(); String header = blockHeader != null ? blockHeader.replaceAll("[ \n\t]", "").toUpperCase() : "UNKNOWN"; block.put("header", header); // filter category names List filteredCategories = cifBlock.categories() .filter(category -> options.filterCategory(category.getCategoryName())) .collect(Collectors.toList()); Object[] categories = new Object[filteredCategories.size()]; int categoryCount = 0; block.put("categories", categories); blocks[blockCount++] = block; for (Category category : filteredCategories) { String categoryName = category.getCategoryName(); int rowCount = category.getRowCount(); if (rowCount == 0) { continue; } Map categoryMap = new LinkedHashMap<>(); categoryMap.put("name", "_" + category.getCategoryName()); Object[] columns = category.columns() .filter(column -> options.filterColumn(categoryName, column.getColumnName())) .map(column -> encodeColumn(categoryName, column)) .toArray(); categoryMap.put("columns", columns); categoryMap.put("rowCount", rowCount); categories[categoryCount++] = categoryMap; } } return file; } private ByteArray encodeFloatArray(Float64Array column, EncodingStrategyHint optional) { // if no hint given, classify column EncodingStrategyHint hint = optional != null ? optional : Classifier.classify(column); if (hint.getEncoding() == null) { hint.setEncoding(Classifier.classify(column).getEncoding()); } if ("byte".equals(hint.getEncoding())) { return column.encode(); } if (hint.getPrecision() == null) { hint.setPrecision(Classifier.classify(column).getPrecision()); } int multiplier = getMultiplier(hint.getPrecision()); Int32Array fixedPoint = column.encode(new FixedPointEncoding(multiplier)); return Classifier.encode(fixedPoint, hint.getEncoding()); } private static int getMultiplier(int mantissaDigits) { int m = 1; for (int i = 0; i < mantissaDigits; i++) { m *= 10; } return m; } private ByteArray encodeIntArray(Int32Array column, EncodingStrategyHint optional) { // if no hint given, classify column String encoding = optional != null && optional.getEncoding() != null ? optional.getEncoding() : Classifier.classify(column).getEncoding(); return Classifier.encode(column, encoding); } private Map encodeColumn(String categoryName, Column cifColumn) { // TODO encoding provider support and/or make auto-classify configurable EncodingStrategyHint optional = options.getEncodingStrategyHint(categoryName, cifColumn.getColumnName()).orElse(null); ColumnType type = ColumnType.of(cifColumn); switch (type) { case Str: return encodeStr(cifColumn); case Float: return encodeFloat(cifColumn, optional); case Int: return encodeInt(cifColumn, optional); default: throw new UnsupportedOperationException(type + " not handled"); } } private Map encodeStr(Column cifColumn) { String[] array = cifColumn instanceof StrColumn ? ((StrColumn) cifColumn).getArray() : cifColumn.stringData().toArray(String[]::new); ByteArray byteArray = new StringArray(array).encode(new StringArrayEncoding()); return encodeColumnUsingByteArray(cifColumn, byteArray); } private Map encodeFloat(Column cifColumn, EncodingStrategyHint optional) { double[] array = cifColumn instanceof FloatColumn ? ((FloatColumn) cifColumn).getArray() : cifColumn.stringData().mapToDouble(FloatColumn::parseFloat).toArray(); ByteArray byteArray = encodeFloatArray(new Float64Array(array), optional); return encodeColumnUsingByteArray(cifColumn, byteArray); } private Map encodeInt(Column cifColumn, EncodingStrategyHint optional) { int[] array = cifColumn instanceof IntColumn ? ((IntColumn) cifColumn).getArray() : cifColumn.stringData().mapToInt(IntColumn::parseInt).toArray(); ByteArray byteArray = encodeIntArray(new Int32Array(array), optional); return encodeColumnUsingByteArray(cifColumn, byteArray); } enum ColumnType { Int, Float, Str; static ColumnType of(Column column) { int floatCount = 0; boolean hasStringOrScientific = false; int undefinedCount = 0; for (int i = 0; i < column.getRowCount(); i++) { ValueKind valueKind = column.getValueKind(i); if (valueKind != ValueKind.PRESENT) { undefinedCount++; continue; } NumberType type = NumberType.of(column.getStringData(i)); if (type == NumberType.Int) { continue; } else if (type == NumberType.Float) { floatCount++; } else { hasStringOrScientific = true; break; } } if (hasStringOrScientific || undefinedCount == column.getRowCount()) { return Str; } if (floatCount > 0) { return Float; } return Int; } } enum NumberType { Int, Float, Scientific, NaN; static NumberType of(String v) { int start = 0; int end = v.length(); if (v.charAt(start) == '-') { start++; } if (v.charAt(start) == '.' && end - start == 1) { return NaN; } while (start < end) { int c = v.charAt(start); if (c >= '0' && c < ':') { start++; } else if (c == '.') { start++; boolean hasDigit = false; while (start < end) { c = v.charAt(start); if (c >= '0' && c < ':') { hasDigit = true; start++; } else if (c == 'e' || c == 'E') { return getNumberTypeScientific(v, start + 1, end); } else { return NaN; } } return hasDigit ? Float : Int; } else if (c == 'e' || c == 'E') { if (start == 0 || start == 1 && v.charAt(0) == '-') { return NaN; } return getNumberTypeScientific(v, start + 1, end); } else { break; } } // long sequences of numbers might exceed what can actually be stored as int if (end >= 10) { try { // 'expensive' check to see whether some String fits into 32 bit Integer.parseInt(v); } catch (NumberFormatException e) { return NaN; } } return start == end ? Int : NaN; } // check for "scientific integers?" static NumberType getNumberTypeScientific(String v, int start, int end) { if (start >= v.length()) return NaN; // might happen to end with e/E // handle + in '1e+1' separately. if (v.charAt(start) == '+') start++; return isInt(v, start, end) ? NumberType.Scientific : NumberType.NaN; } static boolean isInt(String v, int start, int end) { if (v.charAt(start) == '-') { start++; } for (; start < end; start++) { int c = v.charAt(start) - '0'; if (c > 9 || c < 0) return false; } return true; } } private Map encodeColumnUsingByteArray(Column cifField, ByteArray byteArray) { String name = cifField.getColumnName(); // handle ValueKind and if needed create mask int[] maskArray = new int[cifField.getRowCount()]; Uint8Array mask = new Uint8Array(maskArray); boolean allPresent = true; for (int row = 0; row < maskArray.length; row++) { ValueKind kind = cifField.getValueKind(row); if (kind != ValueKind.PRESENT) { maskArray[row] = (byte) kind.ordinal(); allPresent = false; } else { maskArray[row] = (byte) ValueKind.PRESENT.ordinal(); } } // default encoding Map encodedMap = new LinkedHashMap<>(); encodedMap.put("encoding", byteArray.getEncoding() .stream() .map(Encoding::getMapRepresentation) .toArray(Map[]::new)); encodedMap.put("data", byteArray.getData()); // encode mask Map maskData = null; if (!allPresent) { maskData = new LinkedHashMap<>(); ByteArray maskRLE = mask.encode(new RunLengthEncoding()).encode(); if (maskRLE.getData().length < mask.getData().length) { RunLengthEncoding rle = (RunLengthEncoding) maskRLE.getEncoding().getFirst(); maskData.put("encoding", new Object[] { rle.getMapRepresentation(), ByteArrayEncoding.INT32.getMapRepresentation() }); maskData.put("data", maskRLE.getData()); } else { ByteArray encodedMask = mask.encode(); maskData.put("encoding", new Object[] { ByteArrayEncoding.UINT8.getMapRepresentation() }); maskData.put("data", encodedMask.getData()); } } Map map = new LinkedHashMap<>(); map.put("name", name); map.put("data", encodedMap); map.put("mask", maskData); return map; } } ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/binary/Classifier.java000066400000000000000000000260251476632315300301660ustar00rootroot00000000000000package org.rcsb.cif.binary; import org.rcsb.cif.EncodingStrategyHint; import org.rcsb.cif.binary.data.ByteArray; import org.rcsb.cif.binary.data.Float64Array; import org.rcsb.cif.binary.data.FloatArray; import org.rcsb.cif.binary.data.Int32Array; import org.rcsb.cif.binary.encoding.DeltaEncoding; import org.rcsb.cif.binary.encoding.FixedPointEncoding; import org.rcsb.cif.binary.encoding.IntegerPackingEncoding; import org.rcsb.cif.binary.encoding.RunLengthEncoding; import java.util.Comparator; import java.util.NoSuchElementException; import java.util.stream.Stream; /** * Classifies {@link Int32Array} and {@link Float64Array} instances, i.e. for the given information find the most * efficient encoding strategy which results in the most compact storage of the data. */ public class Classifier { private Classifier() { // nothing here } /** * Auto-encodes this {@link Int32Array} by the encoding strategy with the minimal size. * @param data the data to encode * @return the {@link EncodingStrategyHint} instance which provides all information needed to encode/decode it */ public static EncodingStrategyHint classify(Int32Array data) { EncodingStrategyHint hint = new EncodingStrategyHint(); int[] d = data.getData(); if (d.length < 2) { hint.setEncoding("byte"); return hint; } EncodingSize size = getSize(d); hint.setEncoding(size.kind); return hint; } private static int packSize(int value, int upperLimit) { return (int) Math.ceil((value + 1) / (double) (value >= 0 ? upperLimit : -upperLimit - 1)); } /** * Encode an {@link Int32Array} using the given encoding strategy. * @param column the data to encode * @param encoding how to encode * @return encoded data */ public static ByteArray encode(Int32Array column, String encoding) { switch (encoding) { case "byte": return column.encode(); case "pack": return column.encode(new IntegerPackingEncoding()) .encode(); case "rle": return column.encode(new RunLengthEncoding()) .encode(new IntegerPackingEncoding()) .encode(); case "delta": return column.encode(new DeltaEncoding<>()) .encode(new IntegerPackingEncoding()) .encode(); case "delta-rle": return column.encode(new DeltaEncoding<>()) .encode(new RunLengthEncoding()) .encode(new IntegerPackingEncoding()) .encode(); default: throw new IllegalArgumentException("Determined encoding type is unknown. " + encoding); } } static class SizeInfo { int pack8; int pack16; int count; } private static void incSize(IntColumnInfo intColumnInfo, SizeInfo sizeInfo, int value) { sizeInfo.pack8 += packSize(value, intColumnInfo.limit8); sizeInfo.pack16 += packSize(value, intColumnInfo.limit16); sizeInfo.count += 1; } private static void incSizeSigned(SizeInfo sizeInfo, int value) { sizeInfo.pack8 += packSize(value, 0x7F); sizeInfo.pack16 += packSize(value, 0x7FFF); sizeInfo.count += 1; } static class ByteSize { final int length; final int elem; ByteSize(int length, int elem) { this.length = length; this.elem = elem; } } private static ByteSize byteSize(SizeInfo sizeInfo) { if (sizeInfo.count * 4 < sizeInfo.pack16 * 2) { return new ByteSize(sizeInfo.count * 4, 4); } else if (sizeInfo.pack16 * 2 < sizeInfo.pack8) { return new ByteSize(sizeInfo.pack16 * 2, 2); } else { return new ByteSize(sizeInfo.pack8, 1); } } static class EncodingSize extends ByteSize { final String kind; EncodingSize(ByteSize byteSize, String kind) { super(byteSize.length, byteSize.elem); this.kind = kind; } @Override public String toString() { return "{" + "kind='" + kind + "', " + "length=" + length + '}'; } } private static EncodingSize packingSize(int[] data, IntColumnInfo info) { SizeInfo size = new SizeInfo(); for (int datum : data) { incSize(info, size, datum); } return new EncodingSize(byteSize(size), "pack"); } private static EncodingSize deltaSize(int[] data) { SizeInfo size = new SizeInfo(); int prev = data[0]; for (int i = 1; i < data.length; i++) { incSizeSigned(size, data[i] - prev); prev = data[i]; } return new EncodingSize(byteSize(size), "delta"); } private static EncodingSize rleSize(int[] data, IntColumnInfo info) { SizeInfo size = new SizeInfo(); int run = 1; for (int i = 1; i < data.length; i++) { if (data[i - 1] != data[i]) { incSize(info, size, data[i - 1]); incSize(info, size, run); run = 1; } else { run++; } } incSize(info, size, data[data.length - 1]); incSize(info, size, run); return new EncodingSize(byteSize(size), "rle"); } private static EncodingSize deltaRleSize(int[] data) { SizeInfo size = new SizeInfo(); int run = 1; int prev = 0; int prevValue = 0; for (int i = 1; i < data.length; i++) { int v = data[i] - prev; if (prevValue != v) { incSizeSigned(size, prevValue); incSizeSigned(size, run); run = 1; } else { run++; } prevValue = v; prev = data[i]; } incSizeSigned(size, prevValue); incSizeSigned(size, run); return new EncodingSize(byteSize(size), "delta-rle"); } private static IntColumnInfo getInfo(int[] data) { boolean signed = false; // can't rely on NumberArray#isSigned here as storage type doesn't necessarily reflect actual data for (int d : data) { if (d < 0) { signed = true; break; } } return signed ? IntColumnInfo.SIGNED_INFO : IntColumnInfo.UNSIGNED_INFO; } static class IntColumnInfo { static final IntColumnInfo SIGNED_INFO = new IntColumnInfo(true, 0x7F, 0x7FFF); static final IntColumnInfo UNSIGNED_INFO = new IntColumnInfo(false, 0xFF, 0xFFFF); final boolean signed; final int limit8; final int limit16; IntColumnInfo(boolean signed, int limit8, int limit16) { this.signed = signed; this.limit8 = limit8; this.limit16 = limit16; } } private static EncodingSize getSize(int[] data) { return getSize(data, getInfo(data)); } private static EncodingSize getSize(int[] array, IntColumnInfo info) { return Stream.of(packingSize(array, info), rleSize(array, info), deltaSize(array), deltaRleSize(array)) .min(Comparator.comparingInt(encoding -> encoding.length)) .orElseThrow(NoSuchElementException::new); } private static final double DELTA = 1e-6; /** * Auto-encodes this {@link FloatArray} by the encoding strategy with the minimal size. All {@link Float64Array} * instances are encoded as {@link Int32Array} after finding a reasonable {@link FixedPointEncoding}. * @param data the data to encode * @return the {@link EncodingStrategyHint} providing all information needed to encode/decode it */ public static EncodingStrategyHint classify(Float64Array data) { EncodingStrategyHint hint = classifyPrecision(data); if ("byte".equals(hint.getEncoding())) { return hint; } int multiplier = getMultiplier(hint.getPrecision()); double[] doubles = data.getData(); int[] intArray = new int[doubles.length]; for (int i = 0; i < doubles.length; i++) { intArray[i] = (int) Math.round(doubles[i] * multiplier); } EncodingSize size = getSize(intArray); hint.setEncoding(size.kind); return hint; } /** * Determines the precision needed to encode this column in a lossless fashion. * @param data the data to handle * @return an {@link EncodingStrategyHint} instance with the determined precision stored in the precision field */ public static EncodingStrategyHint classifyPrecision(Float64Array data) { EncodingStrategyHint hint = new EncodingStrategyHint(); int maxDigits = 4; int[] arrayDigitCount = getArrayDigitCount(data.getData(), maxDigits); int mantissaDigits = arrayDigitCount[0]; int integerDigits = arrayDigitCount[1]; if (mantissaDigits < 0 || mantissaDigits + integerDigits > 10) { hint.setEncoding("byte"); return hint; } if (mantissaDigits == 0) { throw new UnsupportedOperationException("cannot handle yet, impl me"); } hint.setPrecision(mantissaDigits); return hint; } private static int getMultiplier(int mantissaDigits) { int m = 1; for (int i = 0; i < mantissaDigits; i++) { m *= 10; } return m; } /** * Determine the maximum number of digits in a floating point data. * Find a number M such that round(M * v) - M * v <= delta. * If no such M exists, return -1. */ private static int[] getArrayDigitCount(double[] xs, int maxDigits) { int mantissaDigits = 1; int integerDigits = 0; for (double x : xs) { if (mantissaDigits >= 0) { final int t = getMantissaMultiplier(x, maxDigits); if (t < 0) { mantissaDigits = -1; } else if (t > mantissaDigits) { mantissaDigits = t; } } double abs = Math.abs(x); if (abs > DELTA) { int d = (int) (Math.floor(Math.log10(Math.abs(abs))) + 1); if (d > integerDigits) { integerDigits = d; } } } return new int[] { mantissaDigits, integerDigits }; } /** * Determine the number of digits in a floating point number * Find a number M such that round(M * v) - M * v <= delta. * If no such M exists, return -1. */ private static int getMantissaMultiplier(double v, int maxDigits) { int m = 1; for (int i = 0; i < maxDigits; i++) { double mv = m * v; if (Math.abs(Math.round(mv) - mv) <= DELTA) { return i; } m *= 10; } return -1; } } ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/binary/codec/000077500000000000000000000000001476632315300263075ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/binary/codec/BinaryCifCodec.java000066400000000000000000000151441476632315300317630ustar00rootroot00000000000000package org.rcsb.cif.binary.codec; import org.rcsb.cif.binary.data.ByteArray; import org.rcsb.cif.binary.data.EncodedData; import org.rcsb.cif.binary.encoding.ByteArrayEncoding; import org.rcsb.cif.binary.encoding.DeltaEncoding; import org.rcsb.cif.binary.encoding.Encoding; import org.rcsb.cif.binary.encoding.FixedPointEncoding; import org.rcsb.cif.binary.encoding.IntegerPackingEncoding; import org.rcsb.cif.binary.encoding.IntervalQuantizationEncoding; import org.rcsb.cif.binary.encoding.RunLengthEncoding; import org.rcsb.cif.binary.encoding.StringArrayEncoding; import java.nio.ByteOrder; import java.util.ArrayDeque; import java.util.Deque; import java.util.Map; /** * A library of codec implementations and provider to codec-specific constants such as encoder name, version, and * minimal version of the data to decode. */ public class BinaryCifCodec { public static final String CODEC_NAME = "ciftools-java"; public static final String VERSION = "0.3.0"; public static final String MIN_VERSION = "0.3"; public static final boolean IS_NATIVE_LITTLE_ENDIAN = ByteOrder.nativeOrder().equals(ByteOrder.LITTLE_ENDIAN); private BinaryCifCodec() { // nothing here } /** * Request decoding of this {@link EncodedData} instance. Will automatically resolve its decoding chain, starting * from a ByteArray until 'raw' data represented by Int32Array, Float64Array, or StringArray classes is achieved * which is then ready to use. * @param data what to decode * @return the decoded data */ @SuppressWarnings({"unchecked", "rawtypes"}) public static EncodedData decode(EncodedData data) { EncodedData current = data; while (current.hasNextDecodingStep()) { // pop the last element of this encoding chain, do so until chain is completely resolved Encoding encoding = current.getEncoding().removeLast(); current = encoding.decode(current); } return current; } /** * Decode an instance of {@link EncodedData} by traversing its encoding chain until the original data is restored. * @param encodedData the map of data to decode * @return the decoded data */ @SuppressWarnings({"unchecked", "rawtypes"}) public static Object decode(Map encodedData) { EncodedData current = new ByteArray((byte[]) encodedData.get("data")); Object[] encodingMaps = (Object[]) encodedData.get("encoding"); for (int i = encodingMaps.length - 1; i >= 0; i--) { Map map = (Map) encodingMaps[i]; Encoding encoding = deserializeEncodingMap(map); current = encoding.decode(current); } return current.getData(); } /** * Convert a map representation of an encoding to a Java object. * @param encoding map representation of encoding * @return the concrete Encoding instance */ private static Encoding deserializeEncodingMap(Map encoding) { String kind = (String) encoding.get("kind"); switch (kind) { case "ByteArray": int type = (int) encoding.get("type"); switch (type) { case 1: return ByteArrayEncoding.INT8; case 2: return ByteArrayEncoding.INT16; case 3: return ByteArrayEncoding.INT32; case 4: return ByteArrayEncoding.UINT8; case 5: return ByteArrayEncoding.UINT16; case 6: return ByteArrayEncoding.UINT32; case 32: return ByteArrayEncoding.FLOAT32; case 33: return ByteArrayEncoding.FLOAT64; default: throw new UnsupportedOperationException("cannot handle byte array encoding type " + type); } case "FixedPoint": { int factor = (int) encoding.get("factor"); int srcType = (int) encoding.get("srcType"); return new FixedPointEncoding(factor, srcType); } case "IntervalQuantization": { int min = (int) encoding.get("min"); int max = (int) encoding.get("max"); int numSteps = (int) encoding.get("numSteps"); int srcType = (int) encoding.get("srcType"); return new IntervalQuantizationEncoding(min, max, numSteps, srcType); } case "RunLength": { int srcType = (int) encoding.get("srcType"); int srcSize = (int) encoding.get("srcSize"); return new RunLengthEncoding(srcType, srcSize); } case "Delta": { int origin = (int) encoding.get("origin"); int srcType = (int) encoding.get("srcType"); return new DeltaEncoding<>(origin, srcType); } case "IntegerPacking": { int byteCount = (int) encoding.get("byteCount"); boolean isUnsigned = (boolean) encoding.get("isUnsigned"); int srcSize = (int) encoding.get("srcSize"); return new IntegerPackingEncoding(byteCount, isUnsigned, srcSize); } case "StringArray": { String stringData = (String) encoding.get("stringData"); byte[] offsets = (byte[]) encoding.get("offsets"); Deque> outputEncoding = deserializeEncodingDeque(encoding.get("dataEncoding")); Deque> offsetEncoding = deserializeEncodingDeque(encoding.get("offsetEncoding")); return new StringArrayEncoding(stringData, offsets, outputEncoding, offsetEncoding); } default: throw new IllegalArgumentException("Unsupported Encoding kind: " + kind); } } /** * Convert a array representation of an encoding chain to a Java object. * @param encoding array representation of encoding chain * @return a deque representing the encoding chain */ @SuppressWarnings("unchecked") private static Deque> deserializeEncodingDeque(Object encoding) { Object[] encodingArray = (Object[]) encoding; Deque> encodings = new ArrayDeque<>(); for (Object o : encodingArray) { encodings.add(deserializeEncodingMap((Map) o)); } return encodings; } } ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/binary/codec/MessagePackCodec.java000066400000000000000000000244221476632315300322770ustar00rootroot00000000000000package org.rcsb.cif.binary.codec; import java.io.ByteArrayOutputStream; import java.io.DataInputStream; import java.io.DataOutputStream; import java.io.IOException; import java.io.InputStream; import java.io.UncheckedIOException; import java.nio.charset.StandardCharsets; import java.util.LinkedHashMap; import java.util.Map; /** * Decodes and encodes MessagePack data. Exists isolated from other codec implementations for simplicity and due to * subtle differences such as byte order in MessagePack being big-endian as opposed to binary CIF codecs which require * little-endian order. Regarding primitive number data types, only int and double are * considered. */ public class MessagePackCodec { private MessagePackCodec() { // nothing here } public static byte[] encode(Map input) { try { ByteArrayOutputStream byteArrayOutputStream = new ByteArrayOutputStream(); DataOutputStream dataOutputStream = new DataOutputStream(byteArrayOutputStream); encodeInternal(input, dataOutputStream); dataOutputStream.flush(); dataOutputStream.close(); return byteArrayOutputStream.toByteArray(); } catch (IOException e) { throw new UncheckedIOException(e); } } private static void encodeInternal(Object input, DataOutputStream stream) throws IOException { // string bytes if (input instanceof String) { String value = (String) input; int length = value.length(); // fix str if (length < 0x20) { stream.writeByte(length | 0xA0); // str 8 } else if (length < 0x100) { stream.writeByte(0xD9); stream.writeByte(length); // str 16 } else if (length < 0x10000) { stream.writeByte(0xDA); stream.writeShort(length); // str 32 } else { stream.writeByte(0xDB); stream.writeInt(length); } stream.write(value.getBytes(StandardCharsets.US_ASCII)); return; } // byte arrays if (input instanceof byte[]) { byte[] value = (byte[]) input; int length = value.length; // bin 8 if (length < 0x100) { stream.writeByte(0xC4); stream.writeByte(length); // bin 16 } else if (length < 0x10000) { stream.writeByte(0xC5); stream.writeShort(length); // bin 32 } else { stream.writeByte(0xC6); stream.writeInt(length); } stream.write(value); return; } // numbers if (input instanceof Integer || input instanceof Double) { if (input instanceof Double && Double.isInfinite((double) input)) { throw new IllegalArgumentException("Number not finite: " + input); } // double if (input instanceof Double) { double value = (double) input; stream.writeByte(0xCB); stream.writeDouble(value); return; } // int int value = (int) input; if (value >= 0) { // positive fixnum if (value < 0x80) { stream.writeByte(value); // uint 8 } else if (value < 0x100) { stream.writeByte(0xCC); stream.writeByte(value); // uint 16 } else if (value < 0x10000) { stream.writeByte(0xCD); stream.writeShort(value); // uint 32 } else { stream.writeByte(0xCE); stream.writeInt(value); } return; } // negative fixnum if (value >= -0x20) { stream.writeByte(value); // int 8 } else if (value >= -0x80) { stream.writeByte(0xD0); stream.writeByte(value); // int 16 } else if (value >= -0x8000) { stream.writeByte(0xD1); stream.writeShort(value); // int 32 } else { stream.writeByte(0xD2); stream.writeInt(value); } return; } // null if (input == null) { stream.writeByte(0xC0); return; } // boolean if (input instanceof Boolean) { boolean value = (boolean) input; stream.writeByte(value ? 0xC3 : 0xC2); return; } // Container Types int length; boolean isArray = input.getClass().isArray(); if (isArray) { length = ((Object[]) input).length; } else { length = ((Map) input).size(); } if (length < 0x10) { stream.writeByte(length | (isArray ? 0x90 : 0x80)); } else if (length < 0x10000) { stream.writeByte(isArray ? 0xDC : 0xDE); stream.writeShort(length); } else { stream.writeByte(isArray ? 0xDD : 0xDF); stream.writeInt(length); } if (isArray) { Object[] value = (Object[]) input; for (Object object : value) { encodeInternal(object, stream); } } else { Map value = (Map) input; for (Map.Entry entry : value.entrySet()) { encodeInternal(entry.getKey(), stream); encodeInternal(entry.getValue(), stream); } } } @SuppressWarnings("unchecked") public static Map decode(InputStream inputStream) throws IOException { DataInputStream dataInputStream = new DataInputStream(inputStream); Map map = (Map) decodeInternal(dataInputStream); dataInputStream.close(); return map; } private static Object decodeInternal(DataInputStream inputStream) throws IOException { final int int8 = inputStream.readByte(); final int type = int8 & 0xFF; // positive FixInt if ((type & 0x80) == 0x00) { return type; } // FixMap if ((type & 0xF0) == 0x80) { return map(inputStream, type & 0x0F); } // FixArray if ((type & 0xF0) == 0x90) { return array(inputStream, type & 0x0F); } // FixStr if ((type & 0xE0) == 0xA0) { return str(inputStream, type & 0x1F); } // negative FixInt if ((type & 0xE0) == 0xE0) { return int8; } switch (type) { // null case 0xC0: return null; // false case 0xC2: return false; // true case 0xC3: return true; // bin8 case 0xC4: return bin(inputStream, inputStream.read() & 0xFF); // bin16 case 0xC5: return bin(inputStream, inputStream.readShort() & 0xFFFF); // bin32 case 0xC6: return bin(inputStream, readUnsignedInt(inputStream)); // float32 case 0xCA: return (double) inputStream.readFloat(); // float64 case 0xCB: return inputStream.readDouble(); // uint8 case 0xCC: return inputStream.readByte() & 0xFF; // uint16 case 0xCD: return inputStream.readShort() & 0xFFFF; // uint32 case 0xCE: return readUnsignedInt(inputStream); // int8 case 0xD0: return (int) inputStream.readByte(); // int16 case 0xD1: return (int) inputStream.readShort(); // int32 case 0xD2: return inputStream.readInt(); // str8 case 0xD9: return str(inputStream, inputStream.readByte() & 0xFF); // str16 case 0xDA: return str(inputStream, inputStream.readShort() & 0xFFFF); // str32 case 0xDB: return str(inputStream, readUnsignedInt(inputStream)); // array16 case 0xDC: return array(inputStream, inputStream.readShort() & 0xFFFF); // array32 case 0xDD: return array(inputStream, readUnsignedInt(inputStream)); // map16 case 0xDE: return map(inputStream, inputStream.readShort() & 0xFFFF); // map32 case 0xDF: return map(inputStream, readUnsignedInt(inputStream)); default: throw new IllegalArgumentException("Unknown MessagePack type 0x" + type); } } private static int readUnsignedInt(DataInputStream inputStream) throws IOException { return (int) (inputStream.readInt() & 0xFFFFFFFFL); } private static Map map(DataInputStream inputStream, int length) throws IOException { Map value = new LinkedHashMap<>(); for (int i = 0; i < length; i++) { value.put((String) decodeInternal(inputStream), decodeInternal(inputStream)); } return value; } private static byte[] bin(DataInputStream inputStream, int length) throws IOException { byte[] tmp = new byte[length]; inputStream.readFully(tmp); return tmp; } private static String str(DataInputStream inputStream, int length) throws IOException { return new String(bin(inputStream, length), StandardCharsets.US_ASCII); } private static Object[] array(DataInputStream inputStream, int length) throws IOException { final Object[] value = new Object[length]; for (int i = 0; i < length; i++) { value[i] = decodeInternal(inputStream); } return value; } } ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/binary/data/000077500000000000000000000000001476632315300261435ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/binary/data/AbstractEncodedData.java000066400000000000000000000014531476632315300326300ustar00rootroot00000000000000package org.rcsb.cif.binary.data; import org.rcsb.cif.binary.encoding.Encoding; import java.util.Deque; /** * Shared functionality between {@link EncodedData} implementations. * @param the data array wrapped */ abstract class AbstractEncodedData implements EncodedData { final Object data; private Deque> encoding; AbstractEncodedData(Object data, Deque> encoding) { this.data = data; this.encoding = encoding; } @Override public Deque> getEncoding() { return encoding; } @Override public void setEncoding(Deque> encoding) { this.encoding = encoding; } @Override public boolean hasNextDecodingStep() { return !getEncoding().isEmpty(); } } ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/binary/data/ByteArray.java000066400000000000000000000021031476632315300307040ustar00rootroot00000000000000package org.rcsb.cif.binary.data; import org.rcsb.cif.binary.encoding.ByteArrayEncoding; import org.rcsb.cif.binary.encoding.Encoding; import org.rcsb.cif.binary.encoding.StringArrayEncoding; import java.util.ArrayDeque; import java.util.Arrays; import java.util.Deque; /** * The abstraction of binary data. */ public class ByteArray extends AbstractEncodedData { public ByteArray(byte[] data) { this(data, new ArrayDeque<>()); } public ByteArray(byte[] data, Deque> encoding) { super(data, encoding); } @Override public byte[] getData() { return (byte[]) data; } @Override public int length() { return getData().length; } @Override public String toString() { return getClass().getSimpleName() + ": " + Arrays.toString(getData()); } public > T decode(ByteArrayEncoding encoding) { return encoding.decode(this); } public StringArray decode(StringArrayEncoding encoding) { return encoding.decode(this); } } ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/binary/data/EncodedData.java000066400000000000000000000030061476632315300311400ustar00rootroot00000000000000package org.rcsb.cif.binary.data; import org.rcsb.cif.binary.codec.BinaryCifCodec; import org.rcsb.cif.binary.encoding.Encoding; import java.util.Deque; /** * Data is always bundled with encoding information to handle de- and encoding. * @param the array type this class wraps */ public interface EncodedData { /** * Access to the underlying array of information. * @return an int[], double[], byte[], or String[] */ D getData(); /** * The number of elements in the wrapped array. * @return results of array.length */ int length(); /** * All encodings registered for this piece of EncodedData. May be empty. May contain only partial data: e.g. adding * a ByteArrayEncoding to the list will request encoding by ByteArrayCodec, this method call will subsequently fill * all fields of the requested Encoding to allow for decoding. * @return all associated Encoding instances */ Deque> getEncoding(); default EncodedData decode() { return BinaryCifCodec.decode(this); } /** * Replace this encoding chain with a different one. * @param encoding the new encoding chain for this instance */ void setEncoding(Deque> encoding); /** * Convenience method to state whether the List returned by {@link #getEncoding()} is not empty. * @return true if encoding steps are registered and need to be resolved to access decoded data */ boolean hasNextDecodingStep(); } ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/binary/data/Float32Array.java000066400000000000000000000036671476632315300312330ustar00rootroot00000000000000package org.rcsb.cif.binary.data; import org.rcsb.cif.binary.encoding.ByteArrayEncoding; import org.rcsb.cif.binary.encoding.Encoding; import java.nio.ByteBuffer; import java.nio.ByteOrder; import java.util.ArrayDeque; import java.util.Arrays; import java.util.Deque; /** * An array of floating point numbers using 32 bit to store each value. */ public class Float32Array extends AbstractEncodedData implements FloatArray { private static final int NUMBER_OF_BYTES = 4; private static final int TYPE = 32; public Float32Array(double[] data) { this(data, new ArrayDeque<>()); } public Float32Array(double[] data, Deque> encoding) { super(data, encoding); } public Float32Array(ByteArray array) { super(formArray(array.getData()), array.getEncoding()); } private static double[] formArray(byte[] array) { double[] doubles = new double[array.length / NUMBER_OF_BYTES]; ByteBuffer byteBuffer = ByteBuffer.wrap(array).order(ByteOrder.LITTLE_ENDIAN); for (int i = 0; i < doubles.length; i++) { doubles[i] = byteBuffer.getFloat(); } return doubles; } @Override public double[] getData() { return (double[]) data; } @Override public byte[] toByteArray() { ByteBuffer buffer = ByteBuffer.allocate(length() * NUMBER_OF_BYTES); buffer.order(ByteOrder.LITTLE_ENDIAN); for (double d : getData()) { buffer.putFloat((float) d); } return buffer.array(); } @Override public int getNumberOfBytes() { return NUMBER_OF_BYTES; } @Override public int getType() { return TYPE; } @Override public ByteArray encode() { return ByteArrayEncoding.FLOAT32.encode(this); } @Override public String toString() { return getClass().getSimpleName() + ": " + Arrays.toString(getData()); } } ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/binary/data/Float64Array.java000066400000000000000000000036611476632315300312320ustar00rootroot00000000000000package org.rcsb.cif.binary.data; import org.rcsb.cif.binary.encoding.ByteArrayEncoding; import org.rcsb.cif.binary.encoding.Encoding; import java.nio.ByteBuffer; import java.nio.ByteOrder; import java.util.ArrayDeque; import java.util.Arrays; import java.util.Deque; /** * An array of floating point numbers using 64 bit to store each value. */ public class Float64Array extends AbstractEncodedData implements FloatArray { private static final int NUMBER_OF_BYTES = 8; private static final int TYPE = 33; public Float64Array(double[] data) { this(data, new ArrayDeque<>()); } public Float64Array(double[] data, Deque> encoding) { super(data, encoding); } public Float64Array(ByteArray array) { super(formArray(array.getData()), array.getEncoding()); } private static double[] formArray(byte[] array) { double[] doubles = new double[array.length / NUMBER_OF_BYTES]; ByteBuffer byteBuffer = ByteBuffer.wrap(array).order(ByteOrder.LITTLE_ENDIAN); for (int i = 0; i < doubles.length; i++) { doubles[i] = byteBuffer.getDouble(); } return doubles; } @Override public double[] getData() { return (double[]) data; } @Override public byte[] toByteArray() { ByteBuffer buffer = ByteBuffer.allocate(length() * NUMBER_OF_BYTES); buffer.order(ByteOrder.LITTLE_ENDIAN); for (double d : getData()) { buffer.putDouble(d); } return buffer.array(); } @Override public int getNumberOfBytes() { return NUMBER_OF_BYTES; } @Override public int getType() { return TYPE; } @Override public ByteArray encode() { return ByteArrayEncoding.FLOAT64.encode(this); } @Override public String toString() { return getClass().getSimpleName() + ": " + Arrays.toString(getData()); } } ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/binary/data/FloatArray.java000066400000000000000000000006161476632315300310550ustar00rootroot00000000000000package org.rcsb.cif.binary.data; import org.rcsb.cif.binary.encoding.FixedPointEncoding; /** * An array of floating point numbers. */ public interface FloatArray extends NumberArray { double[] getData(); default int length() { return getData().length; } default Int32Array encode(FixedPointEncoding encoding) { return encoding.encode(this); } } ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/binary/data/Int16Array.java000066400000000000000000000045571476632315300307210ustar00rootroot00000000000000package org.rcsb.cif.binary.data; import org.rcsb.cif.binary.encoding.ByteArrayEncoding; import org.rcsb.cif.binary.encoding.DeltaEncoding; import org.rcsb.cif.binary.encoding.Encoding; import java.nio.ByteBuffer; import java.nio.ByteOrder; import java.util.ArrayDeque; import java.util.Arrays; import java.util.Deque; /** * An array of (signed) integer numbers using 16 bit to store each value. */ public class Int16Array extends AbstractEncodedData implements SignedIntArray { private static final int NUMBER_OF_BYTES = 2; static final int TYPE = 2; public Int16Array(int[] data) { this(data, new ArrayDeque<>()); } public Int16Array(int[] data, Deque> encoding) { super(data, encoding); } public Int16Array(ByteArray array) { super(formArray(array.getData()), array.getEncoding()); } private static int[] formArray(byte[] array) { int[] ints = new int[array.length / NUMBER_OF_BYTES]; ByteBuffer byteBuffer = ByteBuffer.wrap(array).order(ByteOrder.LITTLE_ENDIAN); for (int i = 0; i < ints.length; i++) { ints[i] = byteBuffer.getShort(); } return ints; } @Override public int[] getData() { return (int[]) data; } @Override public int length() { return getData().length; } @Override public byte[] toByteArray() { return int16ToByteArray(getData()); } static byte[] int16ToByteArray(int[] data) { ByteBuffer buffer = ByteBuffer.allocate(data.length * NUMBER_OF_BYTES); buffer.order(ByteOrder.LITTLE_ENDIAN); for (int i : data) { buffer.putShort((short) i); } return buffer.array(); } @Override public int getNumberOfBytes() { return NUMBER_OF_BYTES; } @Override public int getType() { return TYPE; } @Override public String toString() { return getClass().getSimpleName() + ": " + Arrays.toString(getData()); } @Override public Int16Array encode(DeltaEncoding encoding) { return encoding.encode(this); } @Override public ByteArray encode() { return ByteArrayEncoding.INT16.encode(this); } @Override public Int16Array decode(DeltaEncoding encoding) { return encoding.decode(this); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/binary/data/Int32Array.java000066400000000000000000000055101476632315300307050ustar00rootroot00000000000000package org.rcsb.cif.binary.data; import org.rcsb.cif.binary.encoding.ByteArrayEncoding; import org.rcsb.cif.binary.encoding.DeltaEncoding; import org.rcsb.cif.binary.encoding.Encoding; import org.rcsb.cif.binary.encoding.FixedPointEncoding; import org.rcsb.cif.binary.encoding.IntegerPackingEncoding; import org.rcsb.cif.binary.encoding.RunLengthEncoding; import java.nio.ByteBuffer; import java.nio.ByteOrder; import java.util.ArrayDeque; import java.util.Arrays; import java.util.Deque; /** * An array of (signed) integer numbers using 32 bit to store each value. */ public class Int32Array extends AbstractEncodedData implements SignedIntArray { private static final int NUMBER_OF_BYTES = 4; static final int TYPE = 3; public Int32Array(int[] data) { this(data, new ArrayDeque<>()); } public Int32Array(int[] data, Deque> encoding) { super(data, encoding); } public Int32Array(ByteArray array) { super(formArray(array.getData()), array.getEncoding()); } private static int[] formArray(byte[] array) { int[] ints = new int[array.length / NUMBER_OF_BYTES]; ByteBuffer byteBuffer = ByteBuffer.wrap(array).order(ByteOrder.LITTLE_ENDIAN); for (int i = 0; i < ints.length; i++) { ints[i] = byteBuffer.getInt(); } return ints; } @Override public int[] getData() { return (int[]) data; } @Override public int length() { return getData().length; } @Override public byte[] toByteArray() { return int32ToByteArray(getData()); } static byte[] int32ToByteArray(int[] data) { ByteBuffer buffer = ByteBuffer.allocate(data.length * NUMBER_OF_BYTES); buffer.order(ByteOrder.LITTLE_ENDIAN); for (int i : data) { buffer.putInt(i); } return buffer.array(); } @Override public int getNumberOfBytes() { return NUMBER_OF_BYTES; } @Override public int getType() { return TYPE; } @Override public String toString() { return getClass().getSimpleName() + ": " + Arrays.toString(getData()); } public IntArray encode(IntegerPackingEncoding encoding) { return encoding.encode(this); } @Override public Int32Array encode(DeltaEncoding encoding) { return encoding.encode(this); } @Override public ByteArray encode() { return ByteArrayEncoding.INT32.encode(this); } @Override public Int32Array decode(DeltaEncoding encoding) { return encoding.decode(this); } public FloatArray decode(FixedPointEncoding encoding) { return encoding.decode(this); } public IntArray decode(RunLengthEncoding encoding) { return encoding.decode(this); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/binary/data/Int8Array.java000066400000000000000000000043131476632315300306300ustar00rootroot00000000000000package org.rcsb.cif.binary.data; import org.rcsb.cif.binary.encoding.ByteArrayEncoding; import org.rcsb.cif.binary.encoding.DeltaEncoding; import org.rcsb.cif.binary.encoding.Encoding; import java.nio.ByteBuffer; import java.util.ArrayDeque; import java.util.Arrays; import java.util.Deque; /** * An array of (signed) integer numbers using 8 bit to store each value. */ public class Int8Array extends AbstractEncodedData implements SignedIntArray { private static final int NUMBER_OF_BYTES = 1; static final int TYPE = 1; public Int8Array(int[] data) { this(data, new ArrayDeque<>()); } public Int8Array(int[] data, Deque> encoding) { super(data, encoding); } public Int8Array(ByteArray array) { super(formArray(array.getData()), array.getEncoding()); } private static int[] formArray(byte[] array) { int[] ints = new int[array.length]; ByteBuffer byteBuffer = ByteBuffer.wrap(array); for (int i = 0; i < ints.length; i++) { ints[i] = byteBuffer.get(); } return ints; } @Override public int[] getData() { return (int[]) data; } @Override public int length() { return getData().length; } @Override public byte[] toByteArray() { return int8ToByteArray(getData()); } static byte[] int8ToByteArray(int[] data) { ByteBuffer buffer = ByteBuffer.allocate(data.length); for (int i : data) { buffer.put((byte) i); } return buffer.array(); } @Override public int getNumberOfBytes() { return NUMBER_OF_BYTES; } @Override public int getType() { return TYPE; } @Override public String toString() { return getClass().getSimpleName() + ": " + Arrays.toString(getData()); } @Override public Int8Array encode(DeltaEncoding encoding) { return encoding.encode(this); } @Override public ByteArray encode() { return ByteArrayEncoding.INT8.encode(this); } @Override public Int8Array decode(DeltaEncoding encoding) { return encoding.decode(this); } } ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/binary/data/IntArray.java000066400000000000000000000024051476632315300305400ustar00rootroot00000000000000package org.rcsb.cif.binary.data; import org.rcsb.cif.binary.encoding.IntegerPackingEncoding; import org.rcsb.cif.binary.encoding.RunLengthEncoding; /** * An array of integer numbers. */ public interface IntArray extends NumberArray { int[] getData(); default int length() { return getData().length; } boolean isSigned(); default Int32Array encode(RunLengthEncoding encoding) { return encoding.encode(this); } default Int32Array decode(IntegerPackingEncoding encoding) { return encoding.decode(this); } static IntArray create(int type, int size) { int[] data = new int[size]; switch (type) { case Int8Array.TYPE: return new Int8Array(data); case Int16Array.TYPE: return new Int16Array(data); case Int32Array.TYPE: return new Int32Array(data); case Uint8Array.TYPE: return new Uint8Array(data); case Uint16Array.TYPE: return new Uint16Array(data); case Uint32Array.TYPE: return new Uint32Array(data); default: throw new IllegalArgumentException("Unknown IntArray type " + type); } } } ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/binary/data/NumberArray.java000066400000000000000000000024651476632315300312440ustar00rootroot00000000000000package org.rcsb.cif.binary.data; /** * An array of numbers. * @param the type of number array wrapped (int[] or double[]) */ public interface NumberArray extends EncodedData { /** * Converts this number array to its binary representation. * @return a byte[] */ byte[] toByteArray(); /** * The number of bytes used in this representation to describe a single value (e.g. 1 for {@link Int8Array} and up * to 8 for {@link Float64Array}). * @return a number between 1 and 8 */ int getNumberOfBytes(); /** * Report the type of this number array. *
    *
  • 1 for {@link Int8Array}
  • *
  • 2 for {@link Int16Array}
  • *
  • 3 for {@link Int32Array}
  • *
  • 4 for {@link Uint8Array}
  • *
  • 5 for {@link Uint16Array}
  • *
  • 6 for {@link Uint32Array}
  • *
  • 32 for {@link Float32Array}
  • *
  • 33 for {@link Float64Array}
  • *
* @return 1, 2, 3, 4, 5, 6, 32, 33 */ int getType(); /** * Encode this array of numbers directly as binary data (useful for single values that won't benefit from more * elaborate encoding chains). * @return a {@link ByteArray} with a single encoding step */ ByteArray encode(); } ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/binary/data/SignedIntArray.java000066400000000000000000000005501476632315300316710ustar00rootroot00000000000000package org.rcsb.cif.binary.data; import org.rcsb.cif.binary.encoding.DeltaEncoding; /** * An array of signed integer numbers. */ public interface SignedIntArray> extends IntArray { default boolean isSigned() { return true; } T encode(DeltaEncoding encoding); T decode(DeltaEncoding encoding); } ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/binary/data/StringArray.java000066400000000000000000000017751476632315300312650ustar00rootroot00000000000000package org.rcsb.cif.binary.data; import org.rcsb.cif.binary.encoding.Encoding; import org.rcsb.cif.binary.encoding.StringArrayEncoding; import java.util.ArrayDeque; import java.util.Arrays; import java.util.Deque; /** * An array of String values. */ public class StringArray extends AbstractEncodedData { public StringArray(Object data, Deque> encoding) { super(data, encoding); } public StringArray(String[] data) { this(data, new ArrayDeque<>()); } StringArray(String[] data, Deque> encoding) { super(data, encoding); } @Override public String[] getData() { return (String[]) data; } @Override public int length() { return getData().length; } @Override public String toString() { return getClass().getSimpleName() + ": " + Arrays.toString(getData()); } public ByteArray encode(StringArrayEncoding encoding) { return encoding.encode(this); } } ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/binary/data/Uint16Array.java000066400000000000000000000034521476632315300310770ustar00rootroot00000000000000package org.rcsb.cif.binary.data; import org.rcsb.cif.binary.encoding.ByteArrayEncoding; import org.rcsb.cif.binary.encoding.Encoding; import java.nio.ByteBuffer; import java.nio.ByteOrder; import java.util.ArrayDeque; import java.util.Arrays; import java.util.Deque; /** * An array of unsigned integer numbers using 16 bit to store each value. */ public class Uint16Array extends AbstractEncodedData implements UnsignedIntArray { private static final int NUMBER_OF_BYTES = 2; static final int TYPE = 5; public Uint16Array(int[] data) { this(data, new ArrayDeque<>()); } public Uint16Array(int[] data, Deque> encoding) { super(data, encoding); } public Uint16Array(ByteArray array) { super(formArray(array.getData()), array.getEncoding()); } private static int[] formArray(byte[] array) { int[] ints = new int[array.length / NUMBER_OF_BYTES]; ByteBuffer byteBuffer = ByteBuffer.wrap(array).order(ByteOrder.LITTLE_ENDIAN); for (int i = 0; i < ints.length; i++) { ints[i] = byteBuffer.getShort() & 0xFFFF; } return ints; } @Override public int[] getData() { return (int[]) data; } @Override public int length() { return getData().length; } @Override public byte[] toByteArray() { return Int16Array.int16ToByteArray(getData()); } @Override public int getNumberOfBytes() { return NUMBER_OF_BYTES; } @Override public int getType() { return TYPE; } @Override public ByteArray encode() { return ByteArrayEncoding.UINT16.encode(this); } @Override public String toString() { return getClass().getSimpleName() + ": " + Arrays.toString(getData()); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/binary/data/Uint32Array.java000066400000000000000000000034651476632315300311010ustar00rootroot00000000000000package org.rcsb.cif.binary.data; import org.rcsb.cif.binary.encoding.ByteArrayEncoding; import org.rcsb.cif.binary.encoding.Encoding; import java.nio.ByteBuffer; import java.nio.ByteOrder; import java.util.ArrayDeque; import java.util.Arrays; import java.util.Deque; /** * An array of unsigned integer numbers using 32 bit to store each value. */ public class Uint32Array extends AbstractEncodedData implements UnsignedIntArray { private static final int NUMBER_OF_BYTES = 4; static final int TYPE = 6; public Uint32Array(int[] data) { this(data, new ArrayDeque<>()); } public Uint32Array(int[] data, Deque> encoding) { super(data, encoding); } public Uint32Array(ByteArray array) { super(formArray(array.getData()), array.getEncoding()); } private static int[] formArray(byte[] array) { int[] ints = new int[array.length / NUMBER_OF_BYTES]; ByteBuffer byteBuffer = ByteBuffer.wrap(array).order(ByteOrder.LITTLE_ENDIAN); for (int i = 0; i < ints.length; i++) { ints[i] = (int) (byteBuffer.getInt() & 0xFFFFFFFFL); } return ints; } @Override public int[] getData() { return (int[]) data; } @Override public int length() { return getData().length; } @Override public byte[] toByteArray() { return Int32Array.int32ToByteArray(getData()); } @Override public int getNumberOfBytes() { return NUMBER_OF_BYTES; } @Override public int getType() { return TYPE; } @Override public ByteArray encode() { return ByteArrayEncoding.UINT32.encode(this); } @Override public String toString() { return getClass().getSimpleName() + ": " + Arrays.toString(getData()); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/binary/data/Uint8Array.java000066400000000000000000000033201476632315300310120ustar00rootroot00000000000000package org.rcsb.cif.binary.data; import org.rcsb.cif.binary.encoding.ByteArrayEncoding; import org.rcsb.cif.binary.encoding.Encoding; import java.nio.ByteBuffer; import java.util.ArrayDeque; import java.util.Arrays; import java.util.Deque; /** * An array of unsigned integer numbers using 8 bit to store each value. */ public class Uint8Array extends AbstractEncodedData implements UnsignedIntArray { private static final int NUMBER_OF_BYTES = 1; static final int TYPE = 4; public Uint8Array(int[] data) { this(data, new ArrayDeque<>()); } public Uint8Array(int[] data, Deque> encoding) { super(data, encoding); } public Uint8Array(ByteArray array) { super(formArray(array.getData()), array.getEncoding()); } private static int[] formArray(byte[] array) { int[] ints = new int[array.length]; ByteBuffer byteBuffer = ByteBuffer.wrap(array); for (int i = 0; i < ints.length; i++) { ints[i] = byteBuffer.get() & 0xFF; } return ints; } @Override public int[] getData() { return (int[]) data; } @Override public int length() { return getData().length; } @Override public byte[] toByteArray() { return Int8Array.int8ToByteArray(getData()); } @Override public int getNumberOfBytes() { return NUMBER_OF_BYTES; } @Override public int getType() { return TYPE; } @Override public ByteArray encode() { return ByteArrayEncoding.UINT8.encode(this); } @Override public String toString() { return getClass().getSimpleName() + ": " + Arrays.toString(getData()); } } ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/binary/data/UnsignedIntArray.java000066400000000000000000000006641476632315300322420ustar00rootroot00000000000000package org.rcsb.cif.binary.data; /** * A subset of data arrays is unsigned. This information is valuable and necessary for de- and encoding. */ public interface UnsignedIntArray extends IntArray { /** * States whether this {@link IntArray} contains signed elements. * @return true for {@link Int8Array}, {@link Int16Array}, and {@link Int32Array} */ default boolean isSigned() { return false; } } ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/binary/encoding/000077500000000000000000000000001476632315300270205ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/binary/encoding/ByteArrayEncoding.java000066400000000000000000000106621476632315300332410ustar00rootroot00000000000000package org.rcsb.cif.binary.encoding; import org.rcsb.cif.binary.codec.BinaryCifCodec; import org.rcsb.cif.binary.data.ByteArray; import org.rcsb.cif.binary.data.Float32Array; import org.rcsb.cif.binary.data.Float64Array; import org.rcsb.cif.binary.data.Int16Array; import org.rcsb.cif.binary.data.Int32Array; import org.rcsb.cif.binary.data.Int8Array; import org.rcsb.cif.binary.data.NumberArray; import org.rcsb.cif.binary.data.Uint16Array; import org.rcsb.cif.binary.data.Uint32Array; import org.rcsb.cif.binary.data.Uint8Array; import java.util.ArrayDeque; import java.util.Deque; import java.util.LinkedHashMap; import java.util.Map; /** *

Encodes an array of numbers of specified types as raw bytes. E.g. values in the range from 0...255 (i.e. an * {@link Uint8Array}) can be efficiently represented by single byte rather than int values which would require four * bytes.

* *
 * ByteArray {
 *     kind = "ByteArray"
 *     type: Int8Array | Int16Array | Int32Array | Uint8Array | Uint16Array | Uint32Array | Float32Array | Float64Array
 * }
 * 
*/ public abstract class ByteArrayEncoding> implements Encoding { private final Map map; private int type; private ByteArrayEncoding(Map map) { this.map = map; } private static Map createMap(int type) { Map map = new LinkedHashMap<>(); map.put("kind", "ByteArray"); map.put("type", type); return map; } public static final ByteArrayEncoding INT8 = new ByteArrayEncoding<>(createMap(1)) { @Override public Int8Array decode(ByteArray data) { return new Int8Array(data); } }; public static final ByteArrayEncoding INT16 = new ByteArrayEncoding<>(createMap(2)) { @Override public Int16Array decode(ByteArray data) { return new Int16Array(data); } }; public static final ByteArrayEncoding INT32 = new ByteArrayEncoding<>(createMap(3)) { @Override public Int32Array decode(ByteArray data) { return new Int32Array(data); } }; public static final ByteArrayEncoding UINT8 = new ByteArrayEncoding<>(createMap(4)) { @Override public Uint8Array decode(ByteArray data) { return new Uint8Array(data); } }; public static final ByteArrayEncoding UINT16 = new ByteArrayEncoding<>(createMap(5)) { @Override public Uint16Array decode(ByteArray data) { return new Uint16Array(data); } }; public static final ByteArrayEncoding UINT32 = new ByteArrayEncoding<>(createMap(6)) { @Override public Uint32Array decode(ByteArray data) { return new Uint32Array(data); } }; public static final ByteArrayEncoding FLOAT32 = new ByteArrayEncoding<>(createMap(32)) { @Override public Float32Array decode(ByteArray data) { return new Float32Array(data); } }; public static final ByteArrayEncoding FLOAT64 = new ByteArrayEncoding<>(createMap(33)) { @Override public Float64Array decode(ByteArray data) { return new Float64Array(data); } }; @Override public ByteArray encode(T data) { this.type = data.getType(); byte[] bytes = ensureOrder(data.toByteArray(), data.getNumberOfBytes()); Deque> enc = new ArrayDeque<>(data.getEncoding()); enc.add(this); return new ByteArray(bytes, enc); } @Override public Map getMapRepresentation() { return map; } private static byte[] flipByteOrder(byte[] data, int bytes) { byte[] buffer = new byte[data.length]; for (int i = 0, n = data.length; i < n; i += bytes) { for (int j = 0; j < bytes; j++) { buffer[i + bytes - j - 1] = data[i + j]; } } return buffer; } private static byte[] ensureOrder(byte[] bytes, int numberOfBytes) { if (!BinaryCifCodec.IS_NATIVE_LITTLE_ENDIAN) { bytes = flipByteOrder(bytes, numberOfBytes); } return bytes; } @Override public String toString() { return "ByteArrayEncoding{" + "type=" + type + '}'; } } ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/binary/encoding/DeltaEncoding.java000066400000000000000000000052631476632315300323710ustar00rootroot00000000000000package org.rcsb.cif.binary.encoding; import org.rcsb.cif.binary.data.IntArray; import org.rcsb.cif.binary.data.SignedIntArray; import java.util.ArrayDeque; import java.util.Deque; import java.util.LinkedHashMap; import java.util.Map; /** *

Stores the input integer array as an array of consecutive differences.

* *
 * Delta {
 *     kind = "Delta"
 *     origin: number
 *     srcType: int[]
 * }
 * 
*/ public class DeltaEncoding> implements Encoding { private int origin; private int srcType; public DeltaEncoding() { } public DeltaEncoding(int origin, int srcType) { this.origin = origin; this.srcType = srcType; } @Override public Map getMapRepresentation() { Map map = new LinkedHashMap<>(); map.put("kind", "Delta"); map.put("origin", origin); map.put("srcType", srcType); return map; } @Override @SuppressWarnings("unchecked") public T decode(T data) { int[] input = data.getData(); T output = (T) IntArray.create(data.getType(), input.length); output.setEncoding(data.getEncoding()); int n = input.length; if (n == 0) { return output; } int[] outputArray = output.getData(); outputArray[0] = input[0] + origin; for (int i = 1; i < n; ++i) { outputArray[i] = input[i] + outputArray[i - 1]; } return output; } @Override @SuppressWarnings("unchecked") public T encode(T data) { int srcType = data.getType(); int[] inputArray = data.getData(); if (inputArray.length == 0) { T output = (T) IntArray.create(srcType, 0); return create(data, srcType, output, 0); } T output = (T) IntArray.create(srcType, inputArray.length); int[] outputArray = output.getData(); int origin = inputArray[0]; outputArray[0] = inputArray[0]; for (int i = 1; i < inputArray.length; i++) { outputArray[i] = inputArray[i] - inputArray[i - 1]; } outputArray[0] = 0; return create(data, srcType, output, origin); } private T create(T data, int srcType, T output, int origin) { Deque> enc = new ArrayDeque<>(data.getEncoding()); this.origin = origin; this.srcType = srcType; enc.add(this); output.setEncoding(enc); return output; } @Override public String toString() { return "DeltaEncoding{" + "origin=" + origin + ", srcType=" + srcType + '}'; } } ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/binary/encoding/Encoding.java000066400000000000000000000021751476632315300314160ustar00rootroot00000000000000package org.rcsb.cif.binary.encoding; import org.rcsb.cif.binary.data.EncodedData; import java.util.Map; /** * Represents a single encoding or decoding step for a column. * @param the 'high'-level array of data (think {@link org.rcsb.cif.binary.data.StringArray}) * @param the 'low'-level array of data (think {@link org.rcsb.cif.binary.data.ByteArray}) */ public interface Encoding, L extends EncodedData> { /** * Move one step up the encoding deque. One step closer to the original representation of the data. * @param data the container to decode * @return the decoded information */ H decode(L data); /** * Move one step down the encoding deque. One step closer to a {@link org.rcsb.cif.binary.data.ByteArray} * representation. * @param data the container to encode * @return the decoded information */ L encode(H data); /** * Converts this encoding to its map representation that can be serialized as BinaryCif. * @return a Map that contains all encoding information */ Map getMapRepresentation(); }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/binary/encoding/FixedPointEncoding.java000066400000000000000000000045501476632315300334070ustar00rootroot00000000000000package org.rcsb.cif.binary.encoding; import org.rcsb.cif.binary.data.Float32Array; import org.rcsb.cif.binary.data.Float64Array; import org.rcsb.cif.binary.data.FloatArray; import org.rcsb.cif.binary.data.Int32Array; import java.util.ArrayDeque; import java.util.Deque; import java.util.LinkedHashMap; import java.util.Map; /** *

Converts an array of floating point numbers to a {@link Int32Array} multiplied by a given factor.

* *
 * FixedPoint {
 *     kind = "FixedPoint"
 *     factor: number
 *     srcType: Float32 | Float64
 * }
 * Example
 * [1.2, 1.23, 0.123]
 * ---FixedPoint--->
 * { factor = 100 } [120, 123, 12]
 * 
*/ public class FixedPointEncoding implements Encoding { private final int factor; private int srcType; public FixedPointEncoding(int factor) { this.factor = factor; } public FixedPointEncoding(int factor, int srcType) { this.factor = factor; this.srcType = srcType; } @Override public Map getMapRepresentation() { Map map = new LinkedHashMap<>(); map.put("kind", "FixedPoint"); map.put("factor", factor); map.put("srcType", srcType); return map; } @Override public FloatArray decode(Int32Array data) { double f = 1.0 / factor; int[] intData = data.getData(); double[] outputArray = new double[intData.length]; for (int i = 0; i < intData.length; i++) { outputArray[i] = intData[i] * f; } return srcType == 32 ? new Float32Array(outputArray, data.getEncoding()) : new Float64Array(outputArray, data.getEncoding()); } @Override public Int32Array encode(FloatArray data) { this.srcType = data.getType(); double[] floatData = data.getData(); int[] outputArray = new int[floatData.length]; for (int i = 0; i < floatData.length; i++) { outputArray[i] = (int) Math.round(floatData[i] * factor); } Deque> enc = new ArrayDeque<>(data.getEncoding()); enc.add(this); return new Int32Array(outputArray, enc); } @Override public String toString() { return "FixedPointEncoding{" + "factor=" + factor + ", srcType=" + srcType + '}'; } } IntegerPackingEncoding.java000066400000000000000000000154171476632315300341550ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/binary/encodingpackage org.rcsb.cif.binary.encoding; import org.rcsb.cif.EncodingException; import org.rcsb.cif.binary.data.Int16Array; import org.rcsb.cif.binary.data.Int32Array; import org.rcsb.cif.binary.data.Int8Array; import org.rcsb.cif.binary.data.IntArray; import org.rcsb.cif.binary.data.Uint16Array; import org.rcsb.cif.binary.data.Uint8Array; import java.util.ArrayDeque; import java.util.Deque; import java.util.LinkedHashMap; import java.util.Map; import java.util.stream.IntStream; /** *

Stores a {@link Int32Array} using 8- or 16-bit values. Includes the size of the input array for easier decoding. * The encoding is more effective when only unsigned values are provided.

* *
 * IntegerPacking {
 *     kind = "IntegerPacking"
 *     byteCount: number
 *     srcSize: number
 *     isUnsigned: boolean
 * }
 * Example
 * [1, 2, -3, 128]
 * ---IntegerPacking--->
 * { byteCount = 1, srcSize = 4, isUnsigned = false } [1, 2, -3, 127, 1]
 * 
*/ public class IntegerPackingEncoding implements Encoding { private int byteCount; private boolean isUnsigned; private int srcSize; public IntegerPackingEncoding() { } public IntegerPackingEncoding(int byteCount, boolean isUnsigned, int srcSize) { this.byteCount = byteCount; this.isUnsigned = isUnsigned; this.srcSize = srcSize; } @Override public Map getMapRepresentation() { Map map = new LinkedHashMap<>(); map.put("kind", "IntegerPacking"); map.put("byteCount", byteCount); map.put("isUnsigned", isUnsigned); map.put("srcSize", srcSize); return map; } @Override public Int32Array decode(IntArray data) { int[] input = data.getData(); boolean unsigned = this.isUnsigned; if (input.length == srcSize && byteCount == 4) { Int32Array output = new Int32Array(input, data.getEncoding()); output.setEncoding(data.getEncoding()); return output; } int upperLimit; int lowerLimit = 0; if (unsigned) { upperLimit = byteCount == 1 ? 0xFF : 0xFFFF; } else { upperLimit = byteCount == 1 ? 0x7F : 0x7FFF; lowerLimit = -upperLimit - 1; } int n = input.length; int[] output = new int[srcSize]; int i = 0; int j = 0; while (i < n) { int value = 0; int t = input[i]; while (unsigned ? t == upperLimit : t == upperLimit || t == lowerLimit) { value += t; i++; t = input[i]; } value += t; output[j] = value; i++; j++; } return new Int32Array(output, data.getEncoding()); } @Override public IntArray encode(Int32Array data) { int[] input = data.getData(); Packing packing = determinePacking(input); if (packing.bytesPerElement == 4) { Deque> enc = new ArrayDeque<>(data.getEncoding()); return new Int32Array(input, enc); } int upperLimit = packing.signed ? packing.bytesPerElement == 1 ? 0x7F : 0x7FFF : packing.bytesPerElement == 1 ? 0xFF : 0xFFFF; int lowerLimit = -upperLimit - 1; if (packing.size > Integer.MAX_VALUE) { throw new EncodingException("too much data - cannot allocate array large enough to encode " + data.length() + " elements"); } int[] outputArray = new int[(int) packing.size]; int j = 0; for (int i1 : input) { int value = i1; if (value >= 0) { while (value >= upperLimit) { outputArray[j] = upperLimit; ++j; value -= upperLimit; } } else { while (value <= lowerLimit) { outputArray[j] = lowerLimit; ++j; value -= lowerLimit; } } outputArray[j] = value; ++j; } IntArray output; if (packing.signed) { if (packing.bytesPerElement == 1) { output = new Int8Array(outputArray); } else { output = new Int16Array(outputArray); } } else { if (packing.bytesPerElement == 1) { output = new Uint8Array(outputArray); } else { output = new Uint16Array(outputArray); } } Deque> enc = new ArrayDeque<>(data.getEncoding()); this.byteCount = packing.bytesPerElement; this.isUnsigned = !packing.signed; this.srcSize = data.length(); enc.add(this); output.setEncoding(enc); return output; } static class Packing { final boolean signed; final long size; final int bytesPerElement; Packing(boolean signed, long size, int bytesPerElement) { this.signed = signed; this.size = size; this.bytesPerElement = bytesPerElement; } } private Packing determinePacking(int[] input) { boolean signed = IntStream.of(input).anyMatch(i -> i < 0); long size8 = packingSize(input, signed ? 0x7F : 0xFF); long size16 = packingSize(input, signed ? 0x7FFF : 0xFFFF); if (input.length * 4L < size16 * 2) { // 4 byte packing is the most effective return new Packing(signed, input.length, 4); } else if (size16 * 2 < size8) { // 2 byte packing is the most effective return new Packing(signed, size16, 2); } else { return new Packing(signed, size8, 1); } } private long packingSize(int[] input, int upperLimit) { int lowerLimit = -upperLimit - 1; long size = 0; for (int value : input) { if (value == 0) { size += 1; } else if (value > 0) { size += Math.ceil(value / (double) upperLimit); if (value % upperLimit == 0) { size += 1; } } else { size += Math.ceil(value / (double) lowerLimit); if (value % lowerLimit == 0) { size += 1; } } } // hard check for negative array sizes overflow if (size < 0) { return Long.MAX_VALUE; } return size; } @Override public String toString() { return "IntegerPackingEncoding{" + "byteCount=" + byteCount + ", isUnsigned=" + isUnsigned + ", srcSize=" + srcSize + '}'; } } IntervalQuantizationEncoding.java000066400000000000000000000070041476632315300354470ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/binary/encodingpackage org.rcsb.cif.binary.encoding; import org.rcsb.cif.binary.data.Float32Array; import org.rcsb.cif.binary.data.Float64Array; import org.rcsb.cif.binary.data.FloatArray; import org.rcsb.cif.binary.data.Int32Array; import java.util.ArrayDeque; import java.util.Deque; import java.util.LinkedHashMap; import java.util.Map; /** *

Converts an array of floating point numbers to a {@link Int32Array} where the values are quantized within a * given interval into specified number of discrete steps. Values lower than the minimum value or greater than the * maximum are represented by the respective boundary values.

* *
 * FixedPoint {
 *     kind = "IntervalQuantization"
 *     min: number,
 *     max: number,
 *     numSteps: number,
 *     srcType: Float32 | Float64
 * }
 * Example
 * [0.5, 1, 1.5, 2, 3, 1.345 ]
 * ---IntervalQuantization--->
 * { min = 1, max = 2, numSteps = 3 } [0, 0, 1, 2, 2, 1]
 * 
*/ public class IntervalQuantizationEncoding implements Encoding { private int min; private int max; private int numSteps; private int srcType; public IntervalQuantizationEncoding() { // need to constructor for future support } public IntervalQuantizationEncoding(int min, int max, int numSteps, int srcType) { this.min = min; this.max = max; this.numSteps = numSteps; this.srcType = srcType; } @Override public Map getMapRepresentation() { Map map = new LinkedHashMap<>(); map.put("kind", "IntervalQuantization"); map.put("min", min); map.put("max", max); map.put("numSteps", numSteps); map.put("srcType", srcType); return map; } @Override public FloatArray decode(Int32Array data) { double delta = (max - min) / (numSteps - 1.0); int[] intData = data.getData(); double[] output = new double[intData.length]; for (int i = 0; i < intData.length; i++) { output[i] = min + delta * intData[i]; } return srcType == 32 ? new Float32Array(output, data.getEncoding()) : new Float64Array(output, data.getEncoding()); } @Override public Int32Array encode(FloatArray data) { double[] input = data.getData(); this.srcType = data.getType(); if (input.length == 0) { Deque> enc = new ArrayDeque<>(data.getEncoding()); this.srcType = 3; enc.add(this); return new Int32Array(new int[0], enc); } if (max < min) { int t = min; min = max; max = t; } double delta = (max - min) / (numSteps - 1.0); int[] output = new int[input.length]; for (int i = 0; i < input.length; i++) { double v = input[i]; if (v <= min) { output[i] = 0; } else if (v >= max) { output[i] = numSteps - 1; } else { output[i] = delta == 0 ? 0 : (int) Math.round((v - min) / delta); } } Deque> enc = new ArrayDeque<>(data.getEncoding()); enc.add(this); return new Int32Array(output, enc); } @Override public String toString() { return "IntervalQuantizationEncoding{" + "min=" + min + ", max=" + max + ", numSteps=" + numSteps + ", srcType=" + srcType + '}'; } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/binary/encoding/RunLengthEncoding.java000066400000000000000000000065161476632315300332500ustar00rootroot00000000000000package org.rcsb.cif.binary.encoding; import org.rcsb.cif.binary.data.Int32Array; import org.rcsb.cif.binary.data.IntArray; import java.util.ArrayDeque; import java.util.Deque; import java.util.LinkedHashMap; import java.util.Map; /** *

Represents each integer value in the input as a pair of (value, number of repeats) and stores the result * sequentially as {@link Int32Array}. Additionally, stores the size of the original array to make decoding * easier.

* *
 * RunLength {
 *     kind = "RunLength"
 *     srcType: int[]
 *     srcSize: number
 * }
 * Example
 * [1, 1, 1, 2, 3, 3]
 * ---RunLength--->
 * { srcSize = 6 } [1, 3, 2, 1, 3, 2]
 * 
*/ public class RunLengthEncoding implements Encoding { private int srcType; private int srcSize; public RunLengthEncoding() { } public RunLengthEncoding(int srcType, int srcSize) { this.srcType = srcType; this.srcSize = srcSize; } @Override public Map getMapRepresentation() { Map map = new LinkedHashMap<>(); map.put("kind", "RunLength"); map.put("srcType", srcType); map.put("srcSize", srcSize); return map; } @Override public IntArray decode(Int32Array data) { int[] input = data.getData(); if (input.length == 0) { return data; } int dataOffset = 0; IntArray output = IntArray.create(srcType, srcSize); output.setEncoding(data.getEncoding()); int[] outputArray = output.getData(); for (int i = 0; i < data.length(); i += 2) { int value = input[i]; // value to be repeated int length = input[i + 1]; // number of repeats for (int j = 0; j < length; ++j) { outputArray[dataOffset++] = value; } } return output; } @Override public Int32Array encode(IntArray data) { int[] input = data.getData(); if (input.length == 0) { Deque> enc = new ArrayDeque<>(data.getEncoding()); this.srcType = 3; this.srcSize = 0; enc.add(this); return new Int32Array(new int[0], enc); } // calculate output size int fullLength = 2; for (int i = 1; i < input.length; i++) { if (input[i - 1] != input[i]) { fullLength += 2; } } int[] output = new int[fullLength]; int offset = 0; int runLength = 1; for (int i = 1; i < input.length; i++) { if (input[i - 1] != input[i]) { output[offset] = input[i - 1]; output[offset + 1] = runLength; runLength = 1; offset += 2; } else { ++runLength; } } output[offset] = input[input.length - 1]; output[offset + 1] = runLength; Deque> enc = new ArrayDeque<>(data.getEncoding()); this.srcType = 3; this.srcSize = input.length; enc.add(this); return new Int32Array(output, enc); } @Override public String toString() { return "RunLengthEncoding{" + "srcType=" + srcType + ", srcSize=" + srcSize + '}'; } } StringArrayEncoding.java000066400000000000000000000122411476632315300335200ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/binary/encodingpackage org.rcsb.cif.binary.encoding; import org.rcsb.cif.EncodingStrategyHint; import org.rcsb.cif.binary.Classifier; import org.rcsb.cif.binary.data.ByteArray; import org.rcsb.cif.binary.data.Int32Array; import org.rcsb.cif.binary.data.StringArray; import java.util.ArrayDeque; import java.util.ArrayList; import java.util.Arrays; import java.util.Deque; import java.util.HashMap; import java.util.LinkedHashMap; import java.util.List; import java.util.Map; /** *

Stores an array of strings as a concatenation of all unique strings, an array of offsets describing substrings, * and indices into the offset array. Indices to corresponding substrings.

* *
 * StringArray {
 *     kind = "StringArray"
 *     dataEncoding: Encoding[]
 *     stringData: string
 *     offsetEncoding: Encoding[]
 *     offsets: Uint8Array
 * }
 * Example
 * ['a','AB','a']
 * ---StringArray--->
 * { stringData = 'aAB', offsets = [0, 1, 3] } [0, 1, 0]
 * 
*/ public class StringArrayEncoding implements Encoding { private Deque> dataEncoding; private String stringData; private Deque> offsetEncoding; private byte[] offsets; public StringArrayEncoding() { } public StringArrayEncoding(String stringData, byte[] offsets, Deque> outputEncoding, Deque> offsetEncoding) { this.dataEncoding = outputEncoding; this.stringData = stringData; this.offsetEncoding = offsetEncoding; this.offsets = offsets; } @Override public Map getMapRepresentation() { Map map = new LinkedHashMap<>(); map.put("kind", "StringArray"); map.put("dataEncoding", toArray(dataEncoding)); map.put("stringData", stringData); map.put("offsetEncoding", toArray(offsetEncoding)); map.put("offsets", offsets); return map; } private Map[] toArray(Deque> deque) { return deque.stream() .map(Encoding::getMapRepresentation) .toArray(Map[]::new); } @Override public StringArray decode(ByteArray data) { int[] offsets = (int[]) new ByteArray(this.offsets, offsetEncoding) .decode() .getData(); data.setEncoding(dataEncoding); int[] indices = (int[]) data.decode().getData(); String[] strings = new String[offsets.length]; strings[0] = ""; for (int i = 1; i < offsets.length; i++) { strings[i] = stringData.substring(offsets[i - 1], offsets[i]); } int offset = 0; String[] result = new String[indices.length]; for (int index : indices) { result[offset++] = strings[index + 1]; } return new StringArray(result, data.getEncoding()); } @Override public ByteArray encode(StringArray data) { String[] input = data.getData(); Map map = new HashMap<>(); List strings = new ArrayList<>(); int[] outputArray = new int[input.length]; List offsetList = new ArrayList<>(); offsetList.add(0); int accLength = 0; int i = 0; for (String s : input) { // handle null strings if (s == null) { outputArray[i++] = -1; continue; } if (map.containsKey(s)) { int index = map.get(s); outputArray[i++] = index; } else { // increment the length accLength += s.length(); // store the string and index int index = strings.size(); strings.add(s); map.put(s, index); // store offset offsetList.add(accLength); outputArray[i++] = index; } } int[] offsetArray = new int[offsetList.size()]; for (int j = 0; j < offsetList.size(); j++) { offsetArray[j] = offsetList.get(j); } Int32Array offsetPlain = new Int32Array(offsetArray); EncodingStrategyHint offsetHint = Classifier.classify(offsetPlain); ByteArray offsets = Classifier.encode(offsetPlain, offsetHint.getEncoding()); Int32Array outputPlain = new Int32Array(outputArray); EncodingStrategyHint outputHint = Classifier.classify(outputPlain); ByteArray output = Classifier.encode(outputPlain, outputHint.getEncoding()); Deque> enc = new ArrayDeque<>(data.getEncoding()); this.offsets = offsets.getData(); this.offsetEncoding = offsets.getEncoding(); this.stringData = String.join("", strings); this.dataEncoding = output.getEncoding(); enc.add(this); return new ByteArray(output.getData(), enc); } @Override public String toString() { return "StringArrayEncoding{" + "dataEncoding=" + dataEncoding + ", stringData='" + stringData + '\'' + ", offsetEncoding=" + offsetEncoding + ", offsets=" + Arrays.toString(offsets) + '}'; } } ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/model/000077500000000000000000000000001476632315300250465ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/model/Block.java000066400000000000000000000050361476632315300267470ustar00rootroot00000000000000package org.rcsb.cif.model; import java.util.List; import java.util.Map; import java.util.function.Function; import java.util.stream.Stream; /** * Represents a {@link Block} in a {@link CifFile}. */ public interface Block { /** * The header of this {@link Block}. * @return String of the header */ String getBlockHeader(); /** * Retrieve a particular {@link Category} by name. * @param name the category name * @return the corresponding {@link Category}, if none exists a instance of {@link Category} is returned as * proxy */ Category getCategory(String name); /** * Retrieve a {@link Column} by name. This is relevant for CCDC files that identify columns by 'flat' names such as * "cell_length_a" * @param name the category name and column name, joined by an underscore * @return the corresponding {@link Column}, if none exists a instance of {@link Column} is returned as proxy */ default Column getColumn(String name) { Map categories = getCategories(); if (categories.containsKey(name)) { return categories.get(name).getColumn(""); } else { return Column.EmptyColumn.UNNAMED_COLUMN; } } /** * Access to the category map wrapped by this block. * @return a map with category names as keys and instances as values */ Map getCategories(); /** * Traverses all present categories. * @return a Stream of all {@link Category} instances */ default Stream categories() { return getCategories().values().stream(); } /** * All save frames associated to this {@link Block}. * @return collection of save frames */ List getSaveFrames(); /** * Convenience method to traverse all save frames. * @return a {@link Stream} of all save frames. */ default Stream saveFrames() { return getSaveFrames().stream(); } /** * 'Type-safe' access to arbitrary categories. * @param name the category name to retrieve * @param wrapper a mapping function that ensures that correct behavior of this category * @param the desired type * @return typed instance of the requested category */ default C getCategory(String name, Function wrapper) { Category category = getCategory(name); return wrapper.apply(category != null ? category : new Category.EmptyCategory(name)); } } ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/model/BlockBuilder.java000066400000000000000000000027631476632315300302620ustar00rootroot00000000000000package org.rcsb.cif.model; import java.util.Map; /** * The specification of a builder for generic {@link Block} instances. * @param

the parent builder type */ public interface BlockBuilder

{ /** * Descend 1 level and enter a new Category. * @param categoryName the name for this category * @return a parent-aware builder instance at category level */ CategoryBuilder, P> enterCategory(String categoryName); /** * The header of this block. * @return a String */ String getBlockHeader(); /** * The category map of this builder (and Block about to be created). * @return a map with category names as keys and Category instances as values */ Map getCategories(); /** * A hook to make this instance aware of the data in all child nodes. * @param categoryBuilder the child builder to digest */ void digest(CategoryBuilder, P> categoryBuilder); /** * Leave this block and move back to the parent builder at CifFile level. * @return the parent builder */ P leaveBlock(); /** * Build this block as a detached instance. * @return the Block described by this builder */ Block build(); /** * Add a category to this builder. * @param category some category with data * @return this builder instance */ BlockBuilder

addCategory(Category category); } ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/model/Category.java000066400000000000000000000057561476632315300275030ustar00rootroot00000000000000package org.rcsb.cif.model; import java.util.Collections; import java.util.List; import java.util.Map; import java.util.function.Function; import java.util.stream.Stream; /** * The base of all {@link Category} implementations. Provides access to child columns. */ public interface Category { /** * The name of this {@link Category}. * @return String of the name */ String getCategoryName(); /** * The number of rows in this {@link Category}. 0 for undefined categories. * @return the number of rows */ int getRowCount(); /** * Retrieve a specific {@link Column} by name. * @param name the column name * @return the {@link Column}, empty column if no column of that name exists */ Column getColumn(String name); /** * Retrieve the names of all columns. The use-case of this method is to inquire about present columns in an * efficient way: be aware that access via {@link Category#getColumns()} * @return an ordered set containing all registered columns */ List getColumnNames(); default > C getColumn(String name, Function, C> wrapper) { Column column = getColumn(name); return wrapper.apply(column != null ? column : new Column.EmptyColumn(name)); } /** * Access to all columns in this category. Invoking this method ensures that all binary columns are decoded. Call * this only if you are fine with this. Otherwise use {@link Category#getColumnNames()} to access registered columns * and {@link Category#getColumn(String)} to retrieve single columns efficiently. * @return a map of all columns (key: column_name, value: column). */ Map> getColumns(); /** * Traverse all present columns. * @return a {@link Stream} of all present columns */ default Stream> columns() { return getColumns().values().stream(); } /** * States whether this {@link Category} is defined. * @return true if this {@link Category} contains data */ default boolean isDefined() { return getRowCount() > 0; } /** * This dummy instance is created and returned if an absent Category is requested for a Block. */ class EmptyCategory implements Category { private final String name; public EmptyCategory(String name) { this.name = name; } @Override public String getCategoryName() { return name; } @Override public int getRowCount() { return 0; } @Override public Column getColumn(String name) { return new Column.EmptyColumn(name); } @Override public Map> getColumns() { return Collections.emptyMap(); } @Override public List getColumnNames() { return Collections.emptyList(); } } } ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/model/CategoryBuilder.java000066400000000000000000000115111476632315300307740ustar00rootroot00000000000000package org.rcsb.cif.model; import org.rcsb.cif.model.text.TextColumn; import org.rcsb.cif.schema.DelegatingFloatColumn; import org.rcsb.cif.schema.DelegatingIntColumn; import org.rcsb.cif.schema.DelegatingStrColumn; import java.util.List; import java.util.Map; /** * The specification of a builder for generic {@link Category} instances. * @param

the parent builder type (BlockBuilder) * @param the parent's parent builder type (CifFileBuilder) */ public interface CategoryBuilder

, PP extends CifFileBuilder> { /** * The name of this category. * @return a String */ String getCategoryName(); /** * The column map of this builder (and Category about to be created). * @return a map with column names as keys and Column instances as values */ Map> getColumns(); /** * Leave this category and move back to the parent builder at Block level. * @return the parent builder */ P leaveCategory(); /** * Build this category as a detached instance. * @return the Category described by this builder */ Category build(); /** * Add a column to this builder. * @param column some column with data * @return this builder instance */ CategoryBuilder addColumn(Column column); /** * A hook to make this instance aware of the data in all child nodes. * @param columnBuilder the child builder to digest */ void digest(IntColumnBuilder, P, PP> columnBuilder); /** * A hook to make this instance aware of the data in all child nodes. * @param columnBuilder the child builder to digest */ void digest(FloatColumnBuilder, P, PP> columnBuilder); /** * A hook to make this instance aware of the data in all child nodes. * @param columnBuilder the child builder to digest */ void digest(StrColumnBuilder, P, PP> columnBuilder); /** * Descend 1 level and enter a new IntColumn. * @param columnName the name for this column * @return a parent-aware builder instance at column level */ IntColumnBuilder, P, PP> enterIntColumn(String columnName); /** * Descend 1 level and enter a new FloatColumn. * @param columnName the name for this column * @return a parent-aware builder instance at column level */ FloatColumnBuilder, P, PP> enterFloatColumn(String columnName); /** * Descend 1 level and enter a new StrColumn. * @param columnName the name for this column * @return a parent-aware builder instance at column level */ StrColumnBuilder, P, PP> enterStrColumn(String columnName); /** * Make this builder aware of a child builder at column level. This allows for a somewhat more convenient way to * add columns to a category in a more concise fashion. * @param columnBuilder instance to register */ void registerChild(ColumnBuilder, P, PP> columnBuilder); /** * Convenience function to create Column instances from raw data. Everything is handled as text (but downstream * encoding as BinaryCIF can be requested). * @param columnName the column name * @param values a collection of all values to write * @param mask a collection of all ValueKind information * @param hint specifies the type (IntColumn, FloatColumn, StrColumn) * @param type parameter * @return a subclass of Column */ @SuppressWarnings("unchecked") static > C createColumnText(String columnName, List values, List mask, Class hint) { int length = values.size(); int[] startToken = new int[length]; int[] endToken = new int[length]; StringBuilder builder = new StringBuilder(); for (int i = 0; i < length; i++) { startToken[i] = builder.length(); String value = String.valueOf(values.get(i)); if (mask.get(i) == ValueKind.NOT_PRESENT) { value = "."; } else if (mask.get(i) == ValueKind.UNKNOWN) { value = "?"; } builder.append(value); endToken[i] = builder.length(); } String data = builder.toString(); int rowCount = startToken.length; TextColumn column = new TextColumn(columnName, rowCount, data, startToken, endToken); if (hint.equals(IntColumn.class)) { return (C) new DelegatingIntColumn(column); } else if (hint.equals(FloatColumn.class)) { return (C) new DelegatingFloatColumn(column); } else { return (C) new DelegatingStrColumn(column); } } } ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/model/CifFile.java000066400000000000000000000055201476632315300272140ustar00rootroot00000000000000package org.rcsb.cif.model; import org.rcsb.cif.SchemaMismatchException; import org.rcsb.cif.schema.SchemaProvider; import java.util.List; import java.util.stream.Stream; /** *

The instance of a parsed CifFile. No difference between binary and text files is exposed. This class does not * represent a parsed data model. Rather all source data is neatly wrapped into a type-safe hierarchy of {@link Block}, * {@link Category}, and {@link Column} entities. Parsing (for text data) or decoding (for binary data) is only done, * when the content of particular categories or columns is requested. Otherwise the goal is to keep interaction with the * source data to a bare minimum: just enough to provide this view of the data model.

* *

CifFiles have the following hierarchy:

*
    *
  • 1 CifFile contains 1...n Blocks
  • *
  • 1 Block contains 1...n Categories
  • *
  • 1 Category contains 1...n Columns
  • *
  • 1 Column contains 1...n rows of raw values (int, double, or String)
  • *
* *

Missing categories and columns will still be accessible, though the report being undefined and have a row count of * 0. Most values in the data structure will be available, but some are missing or unknown. This property of individual * values is reported by the {@link ValueKind} property of a {@link Column}.

*/ public interface CifFile { /** * Access to all blocks of this file. * @return a list of present blocks */ List getBlocks(); /** * Convenience method to access all blocks as Stream. * @return a Stream of all blocks */ default Stream blocks() { return getBlocks().stream(); } /** * Convenience method to access this file wrapped by a given schema. * @param schemaProvider the schema provider to enforce on this file * @param the file type * @param the builder type * @return this file, honoring a given schema * @throws SchemaMismatchException if schema is mismatching */ default F as(SchemaProvider schemaProvider) throws SchemaMismatchException { schemaProvider.validate(this); return asButWithoutValidation(schemaProvider); } /** * Convenience method to access this file wrapped by a given schema. Don't perform any checks whether the * {@link SchemaProvider} is appropriate for this file. * @param schemaProvider the schema provider to enforce on this file * @param the file type * @param the builder type * @return this file, honoring a given schema */ default F asButWithoutValidation(SchemaProvider schemaProvider) throws SchemaMismatchException { return schemaProvider.createTypedFile(this); } } ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/model/CifFileBuilder.java000066400000000000000000000032221476632315300305200ustar00rootroot00000000000000package org.rcsb.cif.model; import org.rcsb.cif.schema.SchemaProvider; import org.rcsb.cif.schema.StandardSchemata; /** * The specification of a builder for generic {@link CifFile} instances. */ public interface CifFileBuilder { /** * Descend 1 level and enter a new Block. * @param blockHeader the name for this block (usually the structure ID) * @return a parent-aware builder instance at block level */ BlockBuilder enterBlock(String blockHeader); /** * Leave this builder instance. As this is the top-level and no parent exists, return the finished CifFile instance. * @return a CifFile instance */ CifFile leaveFile(); /** * Build the file described by this builder. * @return a CifFile instance */ CifFile build(); /** * Add a block to this builder. * @param block some block with data * @return this builder instance */ CifFileBuilder addBlock(Block block); /** * A hook to make this instance aware of the data in all child nodes. * @param blockBuilder the child builder to digest */ void digest(BlockBuilder blockBuilder); /** * Specify a schema for this build operation. * @param schemaProvider the schema to use - see {@link StandardSchemata} * @param the type of file that is being build * @param the type of builder that does the work * @return a schema-aware builder instance */ default B as(SchemaProvider schemaProvider) { return schemaProvider.createTypedBuilder(); } } ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/model/Column.java000066400000000000000000000103761476632315300271550ustar00rootroot00000000000000package org.rcsb.cif.model; import org.rcsb.cif.EmptyColumnException; import java.util.stream.IntStream; import java.util.stream.Stream; /** * Represents a column of information in a {@link CifFile}, e.g. the coordinates in x-dimension of all atoms. * @param the array type of this column (int[], double[], String[]) */ public interface Column { /** * The name of this {@link Column}. * @return the String which is used to acquire this column from its parent {@link Category} */ String getColumnName(); /** * The number of rows in this {@link Column}. 0 indicates undefined a {@link Column}. * @return the length of this {@link Column} */ int getRowCount(); /** * Access to entries of this {@link Column} without any assumptions about the content type. No checks about the * validity of the row argument are made. Values smaller than 0 or larger or equal to the row count will raise * exceptions. * @param row index of the element to retrieve * @return the String representation of the corresponding row */ String getStringData(int row); /** * Access to all entries of this column as String values. * @return a {@link Stream} of all String values */ default Stream stringData() { return IntStream.range(0, getRowCount()) .mapToObj(this::getStringData); } /** * States the {@link ValueKind} for a particular row. Elements may either be 'present', 'not_specified' (.) or * 'unknown' (?). * @param row index of the element for which the {@link ValueKind} should be retrieved * @return the corresponding {@link ValueKind} enum entry */ ValueKind getValueKind(int row); /** * {@link Stream} of all {@link ValueKind} annotations. * @return a {@link Stream} with a number of ValueKinds equal to row count */ default Stream valueKinds() { return IntStream.range(0, getRowCount()) .mapToObj(this::getValueKind); } /** * Queries this column whether it is defined. To avoid {@link NullPointerException} being thrown left, right, and * center, categories and columns not present in a parsed file will be presented by an undefined state. * @return false if this {@link Column} has row count 0 and no data in it */ default boolean isDefined() { return getRowCount() > 0; } /** * Access to the underlying data array. Useful, when you are sure that your dealing with binary data and want the * most efficient access to all data in this column. For text data, this will be 'slow' as it requires the creation * of the requested array by parsing all data in this column. * @return an array of the appropriate type (int[], double[], String[]) */ T getArray(); /** * This dummy instance is created and returned if an absent Column is requested for a Category. */ class EmptyColumn implements Column { public static final EmptyColumn UNNAMED_COLUMN = new EmptyColumn("") { @Override public String getStringData(int row) { throw new EmptyColumnException("anonymous column is undefined"); } @Override public ValueKind getValueKind(int row) { throw new EmptyColumnException("anonymous column is undefined"); } }; private final String name; public EmptyColumn(String name) { this.name = name; } @Override public String getColumnName() { return name; } @Override public int getRowCount() { return 0; } @Override public String getStringData(int row) { throw new EmptyColumnException("column " + name + " is undefined"); } @Override public ValueKind getValueKind(int row) { throw new EmptyColumnException("column " + name + " is undefined"); } @Override public Stream valueKinds() { return Stream.empty(); } @Override public Void getArray() { return null; } } } ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/model/ColumnBuilder.java000066400000000000000000000026221476632315300304570ustar00rootroot00000000000000package org.rcsb.cif.model; import java.util.List; /** * Defines functionality of column building classes. All builders are aware of their parent instances in order to enforce * the schema. * @param

parent builder type (CategoryBuilder) * @param parent's parent builder type (BlockBuilder) * @param parent's parent's parent builder type (CifFileBuilder) */ public interface ColumnBuilder

, PP extends BlockBuilder, PPP extends CifFileBuilder> { /** * The name of the parent category. * @return a String */ String getCategoryName(); /** * The name of this column * @return a String */ String getColumnName(); /** * The registered mask data. * @return a List of ValueKind entries */ List getMask(); /** * Specify that the next value written is not present (aka undefined). * @return this builder instance */ ColumnBuilder markNextNotPresent(); /** * Specify that the next value written is unknown. * @return this builder instance */ ColumnBuilder markNextUnknown(); /** * Retrieve (detached) column describe by this builder. * @return this builder instance */ Column build(); /** * Leave this column. * @return the parent builder instance */ P leaveColumn(); } ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/model/FloatColumn.java000066400000000000000000000021631476632315300301360ustar00rootroot00000000000000package org.rcsb.cif.model; import java.util.Arrays; import java.util.stream.DoubleStream; /** * A column that provides float data. */ public interface FloatColumn extends Column { /** * Type-safe access to the native type of data stored in this column. * @param row the index to retrieve * @return an double value */ double get(int row); /** * A DoubleStream of all registered values. * @return doubles */ default DoubleStream values() { double[] array = getArray(); return array != null ? Arrays.stream(array) : DoubleStream.empty(); } /** * This is how all FloatColumns parse their data. * @param text the raw data * @return a double */ static double parseFloat(String text) { if (text.isEmpty() || ".".equals(text) || "?".equals(text)) { return 0; } // some formats specify uncertain decimal places like: 0.00012(3) - ignore them (in agreement with Mol*) int index = text.indexOf('('); return Double.parseDouble(index == -1 ? text : text.substring(0, index)); } } ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/model/FloatColumnBuilder.java000066400000000000000000000016071476632315300314470ustar00rootroot00000000000000package org.rcsb.cif.model; import java.util.List; /** * A builder instance for {@link FloatColumn} instances. * @param

parent builder type (CategoryBuilder) * @param parent's parent builder type (BlockBuilder) * @param parent's parent's parent builder type (CifFileBuilder) */ public interface FloatColumnBuilder

, PP extends BlockBuilder, PPP extends CifFileBuilder> extends ColumnBuilder { /** * Access to all stored values. * @return double values */ List getValues(); FloatColumn build(); FloatColumnBuilder markNextNotPresent(); FloatColumnBuilder markNextUnknown(); /** * Add new values to this column. * @param values double values * @return this builder instance */ FloatColumnBuilder add(double... values); } ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/model/IntColumn.java000066400000000000000000000021201476632315300276140ustar00rootroot00000000000000package org.rcsb.cif.model; import java.util.Arrays; import java.util.stream.IntStream; /** * A column that provides int data. */ public interface IntColumn extends Column { /** * Type-safe access to the native type of data stored in this column. * @param row the index to retrieve * @return an int value */ int get(int row); /** * An IntStream of all registered values. * @return ints */ default IntStream values() { int[] array = getArray(); return array != null ? Arrays.stream(array) : IntStream.empty(); } /** * This is how all IntColumns parse their data. * @param text the raw data * @return an int */ static int parseInt(String text) { if (text.isEmpty() || ".".equals(text) || "?".equals(text)) { return 0; } // some floats may omit decimal places and can be parsed as int: 88. - ignore the dot (in agreement with Mol*) int index = text.indexOf('.'); return Integer.parseInt(index == -1 ? text : text.substring(0, index)); } } ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/model/IntColumnBuilder.java000066400000000000000000000015631476632315300311350ustar00rootroot00000000000000package org.rcsb.cif.model; import java.util.List; /** * A builder instance for {@link IntColumn} instances. * @param

parent builder type (CategoryBuilder) * @param parent's parent builder type (BlockBuilder) * @param parent's parent's parent builder type (CifFileBuilder) */ public interface IntColumnBuilder

, PP extends BlockBuilder, PPP extends CifFileBuilder> extends ColumnBuilder { /** * Access to all stored values. * @return int values */ List getValues(); IntColumn build(); IntColumnBuilder markNextNotPresent(); IntColumnBuilder markNextUnknown(); /** * Add new values to this column. * @param values int values * @return this builder instance */ IntColumnBuilder add(int... values); } ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/model/LinkedCaseInsensitiveMap.java000066400000000000000000000361361476632315300326030ustar00rootroot00000000000000/* * Copyright 2002-2022 the original author or authors. * * Licensed under the Apache License, Version 2.0 (the "License"); * you may not use this file except in compliance with the License. * You may obtain a copy of the License at * * https://www.apache.org/licenses/LICENSE-2.0 * * Unless required by applicable law or agreed to in writing, software * distributed under the License is distributed on an "AS IS" BASIS, * WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. * See the License for the specific language governing permissions and * limitations under the License. */ package org.rcsb.cif.model; import java.io.Serializable; import java.util.AbstractCollection; import java.util.AbstractSet; import java.util.Collection; import java.util.HashMap; import java.util.Iterator; import java.util.LinkedHashMap; import java.util.Locale; import java.util.Map; import java.util.Set; import java.util.Spliterator; import java.util.function.Consumer; import java.util.function.Function; /** * {@link LinkedHashMap} variant that stores String keys in a case-insensitive * manner, for example for key-based access in a results table. * *

Preserves the original order as well as the original casing of keys, * while allowing for contains, get and remove calls with any case of key. * *

Does not support {@code null} keys. * * @author Juergen Hoeller * @author Phillip Webb * @since 3.0 * @param the value type */ public class LinkedCaseInsensitiveMap implements Map, Serializable, Cloneable { /** * Default load factor for {@link HashMap}/{@link LinkedHashMap} variants. */ private static final float DEFAULT_LOAD_FACTOR = 0.75f; private final LinkedHashMap targetMap; private final HashMap caseInsensitiveKeys; private final Locale locale; private transient volatile Set keySet; private transient volatile Collection values; private transient volatile Set> entrySet; /** * Create a new LinkedCaseInsensitiveMap that stores case-insensitive keys * according to the default Locale (by default in lower case). * @see #convertKey(String) */ public LinkedCaseInsensitiveMap() { this((Locale) null); } /** * Create a new LinkedCaseInsensitiveMap that stores case-insensitive keys * according to the given Locale (in lower case). * @param locale the Locale to use for case-insensitive key conversion * @see #convertKey(String) */ public LinkedCaseInsensitiveMap(Locale locale) { this(12, locale); // equivalent to LinkedHashMap's initial capacity of 16 } /** * Create a new LinkedCaseInsensitiveMap that wraps a {@link LinkedHashMap} * with an initial capacity that can accommodate the specified number of * elements without any immediate resize/rehash operations to be expected, * storing case-insensitive keys according to the default Locale (in lower case). * @param expectedSize the expected number of elements (with a corresponding * capacity to be derived so that no resize/rehash operations are needed) * @see #convertKey(String) */ public LinkedCaseInsensitiveMap(int expectedSize) { this(expectedSize, null); } /** * Create a new LinkedCaseInsensitiveMap that wraps a {@link LinkedHashMap} * with an initial capacity that can accommodate the specified number of * elements without any immediate resize/rehash operations to be expected, * storing case-insensitive keys according to the given Locale (in lower case). * @param expectedSize the expected number of elements (with a corresponding * capacity to be derived so that no resize/rehash operations are needed) * @param locale the Locale to use for case-insensitive key conversion * @see #convertKey(String) */ public LinkedCaseInsensitiveMap(int expectedSize, Locale locale) { this.targetMap = new LinkedHashMap<>( (int) (expectedSize / DEFAULT_LOAD_FACTOR), DEFAULT_LOAD_FACTOR) { @Override public boolean containsKey(Object key) { return LinkedCaseInsensitiveMap.this.containsKey(key); } @Override protected boolean removeEldestEntry(Map.Entry eldest) { boolean doRemove = LinkedCaseInsensitiveMap.this.removeEldestEntry(eldest); if (doRemove) { removeCaseInsensitiveKey(eldest.getKey()); } return doRemove; } }; this.caseInsensitiveKeys = new HashMap<>((int) (expectedSize / DEFAULT_LOAD_FACTOR), DEFAULT_LOAD_FACTOR); this.locale = (locale != null ? locale : Locale.getDefault()); } /** * Copy constructor. */ @SuppressWarnings("unchecked") private LinkedCaseInsensitiveMap(LinkedCaseInsensitiveMap other) { this.targetMap = (LinkedHashMap) other.targetMap.clone(); this.caseInsensitiveKeys = (HashMap) other.caseInsensitiveKeys.clone(); this.locale = other.locale; } // Implementation of java.util.Map @Override public int size() { return this.targetMap.size(); } @Override public boolean isEmpty() { return this.targetMap.isEmpty(); } @Override public boolean containsKey(Object key) { return (key instanceof String && this.caseInsensitiveKeys.containsKey(convertKey((String) key))); } @Override public boolean containsValue(Object value) { return this.targetMap.containsValue(value); } @Override public V get(Object key) { if (key instanceof String) { String caseInsensitiveKey = this.caseInsensitiveKeys.get(convertKey((String) key)); if (caseInsensitiveKey != null) { return this.targetMap.get(caseInsensitiveKey); } } return null; } @Override public V getOrDefault(Object key, V defaultValue) { if (key instanceof String) { String caseInsensitiveKey = this.caseInsensitiveKeys.get(convertKey((String) key)); if (caseInsensitiveKey != null) { return this.targetMap.get(caseInsensitiveKey); } } return defaultValue; } @Override public V put(String key, V value) { String oldKey = this.caseInsensitiveKeys.put(convertKey(key), key); V oldKeyValue = null; if (oldKey != null && !oldKey.equals(key)) { oldKeyValue = this.targetMap.remove(oldKey); } V oldValue = this.targetMap.put(key, value); return (oldKeyValue != null ? oldKeyValue : oldValue); } @Override public void putAll(Map map) { if (map.isEmpty()) { return; } map.forEach(this::put); } @Override public V putIfAbsent(String key, V value) { String oldKey = this.caseInsensitiveKeys.putIfAbsent(convertKey(key), key); if (oldKey != null) { V oldKeyValue = this.targetMap.get(oldKey); if (oldKeyValue != null) { return oldKeyValue; } else { key = oldKey; } } return this.targetMap.putIfAbsent(key, value); } @Override public V computeIfAbsent(String key, Function mappingFunction) { String oldKey = this.caseInsensitiveKeys.putIfAbsent(convertKey(key), key); if (oldKey != null) { V oldKeyValue = this.targetMap.get(oldKey); if (oldKeyValue != null) { return oldKeyValue; } else { key = oldKey; } } return this.targetMap.computeIfAbsent(key, mappingFunction); } @Override public V remove(Object key) { if (key instanceof String) { String caseInsensitiveKey = removeCaseInsensitiveKey((String) key); if (caseInsensitiveKey != null) { return this.targetMap.remove(caseInsensitiveKey); } } return null; } @Override public void clear() { this.caseInsensitiveKeys.clear(); this.targetMap.clear(); } @Override public Set keySet() { Set keySet = this.keySet; if (keySet == null) { keySet = new KeySet(this.targetMap.keySet()); this.keySet = keySet; } return keySet; } @Override public Collection values() { Collection values = this.values; if (values == null) { values = new Values(this.targetMap.values()); this.values = values; } return values; } @Override public Set> entrySet() { Set> entrySet = this.entrySet; if (entrySet == null) { entrySet = new EntrySet(this.targetMap.entrySet()); this.entrySet = entrySet; } return entrySet; } @Override public LinkedCaseInsensitiveMap clone() { return new LinkedCaseInsensitiveMap<>(this); } @Override public boolean equals(Object other) { return (this == other || this.targetMap.equals(other)); } @Override public int hashCode() { return this.targetMap.hashCode(); } @Override public String toString() { return this.targetMap.toString(); } // Specific to LinkedCaseInsensitiveMap /** * Return the locale used by this {@code LinkedCaseInsensitiveMap}. * Used for case-insensitive key conversion. * @since 4.3.10 * @see #LinkedCaseInsensitiveMap(Locale) * @see #convertKey(String) */ public Locale getLocale() { return this.locale; } /** * Convert the given key to a case-insensitive key. *

The default implementation converts the key * to lower-case according to this Map's Locale. * @param key the user-specified key * @return the key to use for storing * @see String#toLowerCase(Locale) */ protected String convertKey(String key) { return key.toLowerCase(getLocale()); } /** * Determine whether this map should remove the given eldest entry. * @param eldest the candidate entry * @return {@code true} for removing it, {@code false} for keeping it */ protected boolean removeEldestEntry(Map.Entry eldest) { return false; } private String removeCaseInsensitiveKey(String key) { return this.caseInsensitiveKeys.remove(convertKey(key)); } private class KeySet extends AbstractSet { private final Set delegate; KeySet(Set delegate) { this.delegate = delegate; } @Override public int size() { return this.delegate.size(); } @Override public boolean contains(Object o) { return this.delegate.contains(o); } @Override public Iterator iterator() { return new KeySetIterator(); } @Override public boolean remove(Object o) { return LinkedCaseInsensitiveMap.this.remove(o) != null; } @Override public void clear() { LinkedCaseInsensitiveMap.this.clear(); } @Override public Spliterator spliterator() { return this.delegate.spliterator(); } @Override public void forEach(Consumer action) { this.delegate.forEach(action); } } private class Values extends AbstractCollection { private final Collection delegate; Values(Collection delegate) { this.delegate = delegate; } @Override public int size() { return this.delegate.size(); } @Override public boolean contains(Object o) { return this.delegate.contains(o); } @Override public Iterator iterator() { return new ValuesIterator(); } @Override public void clear() { LinkedCaseInsensitiveMap.this.clear(); } @Override public Spliterator spliterator() { return this.delegate.spliterator(); } @Override public void forEach(Consumer action) { this.delegate.forEach(action); } } private class EntrySet extends AbstractSet> { private final Set> delegate; public EntrySet(Set> delegate) { this.delegate = delegate; } @Override public int size() { return this.delegate.size(); } @Override public boolean contains(Object o) { return this.delegate.contains(o); } @Override public Iterator> iterator() { return new EntrySetIterator(); } @Override @SuppressWarnings("unchecked") public boolean remove(Object o) { if (this.delegate.remove(o)) { removeCaseInsensitiveKey(((Map.Entry) o).getKey()); return true; } return false; } @Override public void clear() { this.delegate.clear(); caseInsensitiveKeys.clear(); } @Override public Spliterator> spliterator() { return this.delegate.spliterator(); } @Override public void forEach(Consumer> action) { this.delegate.forEach(action); } } private abstract class EntryIterator implements Iterator { private final Iterator> delegate; private Entry last; public EntryIterator() { this.delegate = targetMap.entrySet().iterator(); } protected Entry nextEntry() { Entry entry = this.delegate.next(); this.last = entry; return entry; } @Override public boolean hasNext() { return this.delegate.hasNext(); } @Override public void remove() { this.delegate.remove(); if (this.last != null) { removeCaseInsensitiveKey(this.last.getKey()); this.last = null; } } } private class KeySetIterator extends EntryIterator { @Override public String next() { return nextEntry().getKey(); } } private class ValuesIterator extends EntryIterator { @Override public V next() { return nextEntry().getValue(); } } private class EntrySetIterator extends EntryIterator> { @Override public Entry next() { return nextEntry(); } } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/model/StrColumn.java000066400000000000000000000011401476632315300276330ustar00rootroot00000000000000package org.rcsb.cif.model; import java.util.Arrays; import java.util.stream.Stream; /** * A column that provides String data. */ public interface StrColumn extends Column { /** * Type-safe access to the native type of data stored in this column. * @param row the index to retrieve * @return a String value */ String get(int row); /** * A Stream of all registered values. * @return Strings */ default Stream values() { String[] array = getArray(); return array != null ? Arrays.stream(array) : Stream.empty(); } } ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/model/StrColumnBuilder.java000066400000000000000000000015731476632315300311540ustar00rootroot00000000000000package org.rcsb.cif.model; import java.util.List; /** * A builder instance for {@link StrColumn} instances. * @param

parent builder type (CategoryBuilder) * @param parent's parent builder type (BlockBuilder) * @param parent's parent's parent builder type (CifFileBuilder) */ public interface StrColumnBuilder

, PP extends BlockBuilder, PPP extends CifFileBuilder> extends ColumnBuilder { /** * Access to all stored values. * @return String values */ List getValues(); StrColumn build(); StrColumnBuilder markNextNotPresent(); StrColumnBuilder markNextUnknown(); /** * Add new values to this column. * @param values String values * @return this builder instance */ StrColumnBuilder add(String... values); } ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/model/ValueKind.java000066400000000000000000000007531476632315300276000ustar00rootroot00000000000000package org.rcsb.cif.model; /** * Reports whether a certain row in a certain {@link Column} is present. */ public enum ValueKind { /** * The value is present. */ PRESENT, /** * The value is explicitly not present - . in CIF. String values will be empty, number values will be * 0. */ NOT_PRESENT, /** * The value is unknown - ? in CIF. String values will be empty, number values will be 0. */ UNKNOWN } ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/model/binary/000077500000000000000000000000001476632315300263325ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/model/binary/BinaryBlock.java000066400000000000000000000021311476632315300313710ustar00rootroot00000000000000package org.rcsb.cif.model.binary; import org.rcsb.cif.model.Block; import org.rcsb.cif.model.Category; import java.util.ArrayList; import java.util.List; import java.util.Map; public class BinaryBlock implements Block { private final Map categories; private final List saveFrames; private final String header; public BinaryBlock(Map categories, String header, List saveFrames) { this.categories = categories; this.saveFrames = saveFrames; this.header = header; } public BinaryBlock(Map categories, String header) { this(categories, header, new ArrayList<>()); } @Override public String getBlockHeader() { return header; } @Override public Category getCategory(String name) { return categories.computeIfAbsent(name, Category.EmptyCategory::new); } @Override public Map getCategories() { return categories; } @Override public List getSaveFrames() { return saveFrames; } } ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/model/binary/BinaryCategory.java000066400000000000000000000062421476632315300321230ustar00rootroot00000000000000package org.rcsb.cif.model.binary; import org.rcsb.cif.binary.codec.BinaryCifCodec; import org.rcsb.cif.model.Category; import org.rcsb.cif.model.Column; import org.rcsb.cif.model.LinkedCaseInsensitiveMap; import java.lang.reflect.Array; import java.util.List; import java.util.Map; import java.util.Optional; import java.util.stream.Collectors; import java.util.stream.Stream; public class BinaryCategory implements Category { private final String name; private final int rowCount; private final Object[] encodedColumns; private final Map> decodedColumns; private final List columnNames; @SuppressWarnings("unchecked") public BinaryCategory(String name, int rowCount, Object[] encodedColumns) { this.name = name; this.rowCount = rowCount; this.encodedColumns = encodedColumns; this.decodedColumns = new LinkedCaseInsensitiveMap<>(); this.columnNames = Stream.of(encodedColumns) .map(map -> ((Map) map).get("name")) .map(String.class::cast) .collect(Collectors.toList()); } @Override public String getCategoryName() { return name; } @Override public int getRowCount() { return rowCount; } @Override @SuppressWarnings("unchecked") public Column getColumn(String name) { Optional> optional = find(name); if (optional.isEmpty()) { return new Column.EmptyColumn(name); } // cache decoded fields to reuse them if applicable if (decodedColumns.containsKey(name)) { return decodedColumns.get(name); } Map encodedColumn = optional.get(); Object binaryData = BinaryCifCodec.decode((Map) encodedColumn.get("data")); int rowCount = Array.getLength(binaryData); Map maskMap = (Map) encodedColumn.get("mask"); int[] mask = (maskMap == null || maskMap.isEmpty() ? null : (int[]) BinaryCifCodec.decode(maskMap)); Column decodedColumn; if (binaryData instanceof int[]) { decodedColumn = new BinaryIntColumn(name, rowCount, (int[]) binaryData, mask); } else if (binaryData instanceof double[]) { decodedColumn = new BinaryFloatColumn(name, rowCount, (double[]) binaryData, mask); } else { decodedColumn = new BinaryStrColumn(name, rowCount, (String[]) binaryData, mask); } decodedColumns.put(name, decodedColumn); return decodedColumn; } @SuppressWarnings("unchecked") private Optional> find(String name) { return Stream.of(encodedColumns) .map(m -> (Map) m) .filter(m -> name.equalsIgnoreCase((String) m.get("name"))) .findFirst(); } @Override public Map> getColumns() { // touch every column to ensure decoding columnNames.forEach(this::getColumn); return decodedColumns; } @Override public List getColumnNames() { return columnNames; } } ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/model/binary/BinaryColumn.java000066400000000000000000000016201476632315300315760ustar00rootroot00000000000000package org.rcsb.cif.model.binary; import org.rcsb.cif.model.Column; import org.rcsb.cif.model.ValueKind; public abstract class BinaryColumn implements Column { private final String name; private final int rowCount; private final boolean hasMask; private final int[] mask; protected BinaryColumn(String name, int rowCount, int[] mask) { this.name = name; this.rowCount = rowCount; this.hasMask = mask != null && mask.length > 0; this.mask = mask; } @Override public String getColumnName() { return name; } @Override public int getRowCount() { return rowCount; } @Override public ValueKind getValueKind(int row) { if (!hasMask) { return ValueKind.PRESENT; } return ValueKind.values()[mask[row]]; } public int[] getMask() { return mask; } } ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/model/binary/BinaryFile.java000066400000000000000000000015661476632315300312310ustar00rootroot00000000000000package org.rcsb.cif.model.binary; import org.rcsb.cif.model.Block; import org.rcsb.cif.model.CifFile; import java.util.List; public class BinaryFile implements CifFile { private final List blocks; private final String version; private final String encoder; public BinaryFile(List blocks, String version, String encoder) { this.blocks = blocks; this.version = version; this.encoder = encoder; } @Override public List getBlocks() { return blocks; } /** * Reports the encoder version that was used to create this file. * @return a String */ public String getVersion() { return version; } /** * Reports the encoder name that was used to create this file. * @return a String */ public String getEncoder() { return encoder; } } ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/model/binary/BinaryFloatColumn.java000066400000000000000000000011461476632315300325670ustar00rootroot00000000000000package org.rcsb.cif.model.binary; import org.rcsb.cif.model.FloatColumn; public class BinaryFloatColumn extends BinaryColumn implements FloatColumn { private final double[] data; public BinaryFloatColumn(String name, int rowCount, double[] data, int[] mask) { super(name, rowCount, mask); this.data = data; } @Override public double get(int row) { return data[row]; } @Override public String getStringData(int row) { return Double.toString(data[row]); } @Override public double[] getArray() { return data; } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/model/binary/BinaryIntColumn.java000066400000000000000000000011211476632315300322450ustar00rootroot00000000000000package org.rcsb.cif.model.binary; import org.rcsb.cif.model.IntColumn; public class BinaryIntColumn extends BinaryColumn implements IntColumn { private final int[] data; public BinaryIntColumn(String name, int rowCount, int[] data, int[] mask) { super(name, rowCount, mask); this.data = data; } @Override public int get(int row) { return data[row]; } @Override public String getStringData(int row) { return Integer.toString(data[row]); } @Override public int[] getArray() { return data; } } ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/model/binary/BinaryStrColumn.java000066400000000000000000000013551476632315300322740ustar00rootroot00000000000000package org.rcsb.cif.model.binary; import org.rcsb.cif.model.StrColumn; public class BinaryStrColumn extends BinaryColumn implements StrColumn { private final String[] data; public BinaryStrColumn(String name, int rowCount, String[] data, int[] mask) { super(name, rowCount, mask); this.data = data; } @Override public String get(int row) { return honorValueKind(data[row]); } @Override public String getStringData(int row) { return honorValueKind(data[row]); } private String honorValueKind(String value) { return (".".equals(value) || "?".equals(value)) ? "" : value; } @Override public String[] getArray() { return data; } } ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/model/builder/000077500000000000000000000000001476632315300264745ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/model/builder/BlockBuilderImpl.java000066400000000000000000000035261476632315300325300ustar00rootroot00000000000000package org.rcsb.cif.model.builder; import org.rcsb.cif.model.Block; import org.rcsb.cif.model.BlockBuilder; import org.rcsb.cif.model.Category; import org.rcsb.cif.model.CategoryBuilder; import org.rcsb.cif.model.CifFileBuilder; import org.rcsb.cif.model.text.TextBlock; import org.rcsb.cif.model.text.TextCategory; import java.util.LinkedHashMap; import java.util.Map; public class BlockBuilderImpl

implements BlockBuilder

{ private final String blockName; protected final Map categories; protected final P parent; public BlockBuilderImpl(String blockName, P parent) { this.blockName = blockName; this.categories = new LinkedHashMap<>(); this.parent = parent; } @Override public CategoryBuilder, P> enterCategory(String categoryName) { return new CategoryBuilderImpl<>(categoryName, this); } @Override public String getBlockHeader() { return blockName; } @Override public Map getCategories() { return categories; } @Override public void digest(CategoryBuilder, P> builder) { Category category = new TextCategory(builder.getCategoryName(), builder.getColumns()); categories.put(builder.getCategoryName(), category); } @Override public P leaveBlock() { if (parent == null) { throw new IllegalStateException("cannot leave block with undefined parent file"); } parent.digest(this); return parent; } @Override public Block build() { return new TextBlock(categories, "unknown"); } @Override public BlockBuilder

addCategory(Category category) { categories.put(category.getCategoryName(), category); return this; } } ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/model/builder/CategoryBuilderImpl.java000066400000000000000000000114571476632315300332550ustar00rootroot00000000000000package org.rcsb.cif.model.builder; import org.rcsb.cif.model.BlockBuilder; import org.rcsb.cif.model.Category; import org.rcsb.cif.model.CategoryBuilder; import org.rcsb.cif.model.CifFileBuilder; import org.rcsb.cif.model.Column; import org.rcsb.cif.model.ColumnBuilder; import org.rcsb.cif.model.FloatColumn; import org.rcsb.cif.model.FloatColumnBuilder; import org.rcsb.cif.model.IntColumn; import org.rcsb.cif.model.IntColumnBuilder; import org.rcsb.cif.model.StrColumn; import org.rcsb.cif.model.StrColumnBuilder; import org.rcsb.cif.model.text.TextCategory; import java.util.ArrayList; import java.util.LinkedHashMap; import java.util.List; import java.util.Map; import static org.rcsb.cif.model.CategoryBuilder.createColumnText; public class CategoryBuilderImpl

, PP extends CifFileBuilder> implements CategoryBuilder { private final String categoryName; private final Map> columns; protected final P parent; private final List, P, PP>> pendingDigests; private final List, P, PP>> finishedDigests; public CategoryBuilderImpl(String categoryName, P parent) { this.categoryName = categoryName; this.columns = new LinkedHashMap<>(); this.parent = parent; this.pendingDigests = new ArrayList<>(); this.finishedDigests = new ArrayList<>(); } @Override public String getCategoryName() { return categoryName; } @Override public Map> getColumns() { return columns; } @SuppressWarnings("unchecked") @Override public P leaveCategory() { if (parent == null) { throw new IllegalStateException("cannot leave category with undefined parent block"); } // if children are not digested yet (what a sentence), do so pendingDigests.stream() .filter(child -> !finishedDigests.contains(child)) .forEach(child -> { if (child instanceof IntColumnBuilder) { digest((IntColumnBuilder, P, PP>) child); } else if (child instanceof FloatColumnBuilder) { digest((FloatColumnBuilder, P, PP>) child); } else { digest((StrColumnBuilder, P, PP>) child); } }); parent.digest(this); return parent; } @Override public Category build() { return new TextCategory(categoryName, columns); } @Override public CategoryBuilder addColumn(Column column) { columns.put(column.getColumnName(), column); return this; } @Override public void digest(IntColumnBuilder, P, PP> columnBuilder) { columns.put(columnBuilder.getColumnName(), createColumnText(columnBuilder.getColumnName(), columnBuilder.getValues(), columnBuilder.getMask(), IntColumn.class)); finishedDigests.add(columnBuilder); } @Override public void digest(FloatColumnBuilder, P, PP> columnBuilder) { columns.put(columnBuilder.getColumnName(), createColumnText(columnBuilder.getColumnName(), columnBuilder.getValues(), columnBuilder.getMask(), FloatColumn.class)); finishedDigests.add(columnBuilder); } @Override public void digest(StrColumnBuilder, P, PP> columnBuilder) { columns.put(columnBuilder.getColumnName(), createColumnText(columnBuilder.getColumnName(), columnBuilder.getValues(), columnBuilder.getMask(), StrColumn.class)); finishedDigests.add(columnBuilder); } @Override public IntColumnBuilder, P, PP> enterIntColumn(String columnName) { return new IntColumnBuilderImpl<>(getCategoryName(), columnName, this); } @Override public FloatColumnBuilder, P, PP> enterFloatColumn(String columnName) { return new FloatColumnBuilderImpl<>(getCategoryName(), columnName, this); } @Override public StrColumnBuilder, P, PP> enterStrColumn(String columnName) { return new StrColumnBuilderImpl<>(getCategoryName(), columnName, this); } @Override public void registerChild(ColumnBuilder, P, PP> builder) { pendingDigests.add(builder); } } ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/model/builder/CifFileBuilderImpl.java000066400000000000000000000023131476632315300327700ustar00rootroot00000000000000package org.rcsb.cif.model.builder; import org.rcsb.cif.model.Block; import org.rcsb.cif.model.BlockBuilder; import org.rcsb.cif.model.CifFile; import org.rcsb.cif.model.CifFileBuilder; import org.rcsb.cif.model.text.TextBlock; import org.rcsb.cif.model.text.TextFile; import java.util.ArrayList; import java.util.List; public class CifFileBuilderImpl implements CifFileBuilder { private final CifFile cifFile; private final List blocks; public CifFileBuilderImpl() { this.blocks = new ArrayList<>(); this.cifFile = new TextFile(blocks); } @Override public BlockBuilder enterBlock(String blockHeader) { return new BlockBuilderImpl<>(blockHeader, this); } @Override public void digest(BlockBuilder builder) { Block block = new TextBlock(builder.getCategories(), builder.getBlockHeader()); blocks.add(block); } @Override public CifFile leaveFile() { return build(); } @Override public CifFile build() { return cifFile; } @Override public CifFileBuilder addBlock(Block block) { blocks.add(block); return this; } } ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/model/builder/ColumnBuilderImpl.java000066400000000000000000000024121476632315300327240ustar00rootroot00000000000000package org.rcsb.cif.model.builder; import org.rcsb.cif.model.BlockBuilder; import org.rcsb.cif.model.CategoryBuilder; import org.rcsb.cif.model.CifFileBuilder; import org.rcsb.cif.model.ColumnBuilder; import org.rcsb.cif.model.ValueKind; import java.util.ArrayList; import java.util.List; public abstract class ColumnBuilderImpl

, PP extends BlockBuilder, PPP extends CifFileBuilder> implements ColumnBuilder { private final String categoryName; private final String columnName; final List mask; final P parent; ColumnBuilderImpl(String categoryName, String columnName, P parent) { this.categoryName = categoryName; this.columnName = columnName; this.mask = new ArrayList<>(); this.parent = parent; if (parent != null) { // make parent aware of its child, so that when parent category is closed, all child information can be collected this.parent.registerChild(this); } } @Override public String getCategoryName() { return categoryName; } @Override public String getColumnName() { return columnName; } @Override public List getMask() { return mask; } } FloatColumnBuilderImpl.java000066400000000000000000000036671476632315300336500ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/model/builderpackage org.rcsb.cif.model.builder; import org.rcsb.cif.model.BlockBuilder; import org.rcsb.cif.model.CategoryBuilder; import org.rcsb.cif.model.CifFileBuilder; import org.rcsb.cif.model.FloatColumn; import org.rcsb.cif.model.FloatColumnBuilder; import org.rcsb.cif.model.ValueKind; import java.util.ArrayList; import java.util.List; import java.util.stream.DoubleStream; import java.util.stream.IntStream; import static org.rcsb.cif.model.CategoryBuilder.createColumnText; public class FloatColumnBuilderImpl

, PP extends BlockBuilder, PPP extends CifFileBuilder> extends ColumnBuilderImpl implements FloatColumnBuilder { private final List values; public FloatColumnBuilderImpl(String categoryName, String columnName, P parent) { super(categoryName, columnName, parent); this.values = new ArrayList<>(); } @Override public List getValues() { return values; } @Override public FloatColumnBuilder markNextNotPresent() { values.add(0.0); mask.add(ValueKind.NOT_PRESENT); return this; } @Override public FloatColumnBuilder markNextUnknown() { values.add(0.0); mask.add(ValueKind.UNKNOWN); return this; } @Override public FloatColumn build() { return createColumnText(getColumnName(), values, mask, FloatColumn.class); } @Override public FloatColumnBuilder add(double... value) { DoubleStream.of(value).forEach(values::add); IntStream.range(0, value.length).mapToObj(i -> ValueKind.PRESENT).forEach(mask::add); return this; } @Override public P leaveColumn() { if (parent == null) { throw new IllegalStateException("cannot leave column with undefined parent category"); } parent.digest(this); return parent; } } ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/model/builder/IntColumnBuilderImpl.java000066400000000000000000000035751476632315300334120ustar00rootroot00000000000000package org.rcsb.cif.model.builder; import org.rcsb.cif.model.BlockBuilder; import org.rcsb.cif.model.CategoryBuilder; import org.rcsb.cif.model.CifFileBuilder; import org.rcsb.cif.model.IntColumn; import org.rcsb.cif.model.IntColumnBuilder; import org.rcsb.cif.model.ValueKind; import java.util.ArrayList; import java.util.List; import java.util.stream.IntStream; import static org.rcsb.cif.model.CategoryBuilder.createColumnText; public class IntColumnBuilderImpl

, PP extends BlockBuilder, PPP extends CifFileBuilder> extends ColumnBuilderImpl implements IntColumnBuilder { private final List values; public IntColumnBuilderImpl(String categoryName, String columnName, P parent) { super(categoryName, columnName, parent); this.values = new ArrayList<>(); } @Override public List getValues() { return values; } @Override public IntColumnBuilder markNextNotPresent() { values.add(0); mask.add(ValueKind.NOT_PRESENT); return this; } @Override public IntColumnBuilder markNextUnknown() { values.add(0); mask.add(ValueKind.UNKNOWN); return this; } @Override public IntColumn build() { return createColumnText(getColumnName(), values, mask, IntColumn.class); } @Override public IntColumnBuilder add(int... values) { IntStream.of(values).forEach(this.values::add); IntStream.range(0, values.length).mapToObj(i -> ValueKind.PRESENT).forEach(mask::add); return this; } @Override public P leaveColumn() { if (parent == null) { throw new IllegalStateException("cannot leave column with undefined parent category"); } parent.digest(this); return parent; } } ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/model/builder/StrColumnBuilderImpl.java000066400000000000000000000037721476632315300334270ustar00rootroot00000000000000package org.rcsb.cif.model.builder; import org.rcsb.cif.model.BlockBuilder; import org.rcsb.cif.model.CategoryBuilder; import org.rcsb.cif.model.CifFileBuilder; import org.rcsb.cif.model.StrColumn; import org.rcsb.cif.model.StrColumnBuilder; import org.rcsb.cif.model.ValueKind; import java.util.ArrayList; import java.util.List; import static org.rcsb.cif.model.CategoryBuilder.createColumnText; public class StrColumnBuilderImpl

, PP extends BlockBuilder, PPP extends CifFileBuilder> extends ColumnBuilderImpl implements StrColumnBuilder { private final List values; public StrColumnBuilderImpl(String categoryName, String columnName, P parent) { super(categoryName, columnName, parent); this.values = new ArrayList<>(); } @Override public List getValues() { return values; } @Override public StrColumnBuilder markNextNotPresent() { values.add("."); mask.add(ValueKind.NOT_PRESENT); return this; } @Override public StrColumnBuilder markNextUnknown() { values.add("?"); mask.add(ValueKind.UNKNOWN); return this; } @Override public StrColumn build() { return createColumnText(getColumnName(), values, mask, StrColumn.class); } @Override public StrColumnBuilder add(String... values) { for (String s : values) { if (".".equals(s)) { markNextNotPresent(); } else if ("?".equals(s)) { markNextUnknown(); } else { this.values.add(s); mask.add(ValueKind.PRESENT); } } return this; } @Override public P leaveColumn() { if (parent == null) { throw new IllegalStateException("cannot leave column with undefined parent category"); } parent.digest(this); return parent; } } ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/model/text/000077500000000000000000000000001476632315300260325ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/model/text/TextBlock.java000066400000000000000000000021211476632315300305700ustar00rootroot00000000000000package org.rcsb.cif.model.text; import org.rcsb.cif.model.Block; import org.rcsb.cif.model.Category; import java.util.ArrayList; import java.util.List; import java.util.Map; public class TextBlock implements Block { private final Map categories; private final List saveFrames; private final String header; public TextBlock(Map categories, String header, List saveFrames) { this.categories = categories; this.saveFrames = saveFrames; this.header = header; } public TextBlock(Map categories, String header) { this(categories, header, new ArrayList<>()); } @Override public String getBlockHeader() { return header; } @Override public Category getCategory(String name) { return categories.computeIfAbsent(name, Category.EmptyCategory::new); } @Override public Map getCategories() { return categories; } @Override public List getSaveFrames() { return saveFrames; } } ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/model/text/TextCategory.java000066400000000000000000000025371476632315300313260ustar00rootroot00000000000000package org.rcsb.cif.model.text; import org.rcsb.cif.model.Category; import org.rcsb.cif.model.Column; import java.util.ArrayList; import java.util.List; import java.util.Map; public class TextCategory implements Category { private final String name; private final int rowCount; private final Map> textFields; public TextCategory(String name, Map> textColumns) { this.name = name; this.rowCount = textColumns.values() .stream() .findFirst() .map(Column::getRowCount) .orElse(0); this.textFields = textColumns; } @Override public String getCategoryName() { return name; } @Override public int getRowCount() { return rowCount; } @Override public Column getColumn(String name) { // let's switch to getOrDefault to not introduce any meaningless columns when called for missing data return textFields.getOrDefault(name, new Column.EmptyColumn(name)); } @Override public Map> getColumns() { return textFields; } @Override public List getColumnNames() { // this could cause issues when users call getColumn and introduce empty columns return new ArrayList<>(textFields.keySet()); } } ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/model/text/TextColumn.java000066400000000000000000000035721476632315300310060ustar00rootroot00000000000000package org.rcsb.cif.model.text; import org.rcsb.cif.model.StrColumn; import org.rcsb.cif.model.ValueKind; import java.util.stream.IntStream; public class TextColumn implements StrColumn { private final String name; private final int rowCount; private final String textData; private final int[] startToken; private final int[] endToken; public TextColumn(String name, int rowCount, String textData, int[] startToken, int[] endToken) { this.name = name; this.rowCount = rowCount; this.textData = textData; this.startToken = startToken; this.endToken = endToken; } @Override public String getColumnName() { return name; } @Override public int getRowCount() { return rowCount; } @Override public String getStringData(int row) { return honorValueKind(textData.substring(startToken[row], endToken[row])); } private String honorValueKind(String value) { return (".".equals(value) || "?".equals(value)) ? "" : value; } @Override public ValueKind getValueKind(int row) { String value = textData.substring(startToken[row], endToken[row]); if (value.isEmpty() || ".".equals(value)) { return ValueKind.NOT_PRESENT; } else if ("?".equals(value)) { return ValueKind.UNKNOWN; } else { return ValueKind.PRESENT; } } /** * Explicitly creates this array by parsing all data in this text column. Don't use this function for text data - * returned array is not cached * @return the requested array */ @Override public String[] getArray() { return IntStream.range(0, rowCount) .mapToObj(this::get) .toArray(String[]::new); } @Override public String get(int row) { return getStringData(row); } } ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/model/text/TextFile.java000066400000000000000000000005621476632315300304240ustar00rootroot00000000000000package org.rcsb.cif.model.text; import org.rcsb.cif.model.Block; import org.rcsb.cif.model.CifFile; import java.util.List; public class TextFile implements CifFile { private final List blocks; public TextFile(List blocks) { this.blocks = blocks; } @Override public List getBlocks() { return blocks; } } ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/000077500000000000000000000000001476632315300252065ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/CifCoreSchemaProvider.java000066400000000000000000000023431476632315300322210ustar00rootroot00000000000000package org.rcsb.cif.schema; import org.rcsb.cif.SchemaMismatchException; import org.rcsb.cif.model.Category; import org.rcsb.cif.model.CifFile; import org.rcsb.cif.schema.core.CifCoreFile; import org.rcsb.cif.schema.core.CifCoreFileBuilder; /** * Provides schema support for cif-core files. */ public class CifCoreSchemaProvider implements SchemaProvider { @Override public CifCoreFile createTypedFile(CifFile cifFile) { return new CifCoreFile(cifFile); } @Override public CifCoreFileBuilder createTypedBuilder() { return new CifCoreFileBuilder(); } @Override public void validate(CifFile cifFile) throws SchemaMismatchException { // cif_core should contain columns with flat names boolean flatColumns = cifFile.getBlocks() .get(0) .getCategories() .values() .stream() .map(Category::getColumnNames) .allMatch(list -> list.size() == 1 && list.contains("")); if (!flatColumns) { throw new SchemaMismatchException("CIF_CORE schema should contain exclusively flat column names - format: category_name_column_name"); } } } ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/DelegatingBlock.java000066400000000000000000000022431476632315300310700ustar00rootroot00000000000000package org.rcsb.cif.schema; import org.rcsb.cif.model.Block; import org.rcsb.cif.model.Category; import org.rcsb.cif.model.LinkedCaseInsensitiveMap; import java.util.List; import java.util.Map; public abstract class DelegatingBlock implements Block { protected final Block delegate; protected DelegatingBlock(Block block) { this.delegate = block; } @Override public String getBlockHeader() { return delegate.getBlockHeader(); } @Override public Category getCategory(String name) { return getCategories().computeIfAbsent(name, Category.EmptyCategory::new); } @Override public Map getCategories() { Map categories = new LinkedCaseInsensitiveMap<>(); for (Map.Entry entry : delegate.getCategories().entrySet()) { categories.put(entry.getKey(), createDelegate(entry.getKey(), entry.getValue())); } return categories; } protected abstract Category createDelegate(String categoryName, Category category); @Override public List getSaveFrames() { return delegate.getSaveFrames(); } } ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/DelegatingCategory.java000066400000000000000000000067701476632315300316240ustar00rootroot00000000000000package org.rcsb.cif.schema; import org.rcsb.cif.model.Category; import org.rcsb.cif.model.Column; import org.rcsb.cif.model.LinkedCaseInsensitiveMap; import org.rcsb.cif.schema.core.CifCoreBlock; import java.util.List; import java.util.Map; import java.util.stream.Collectors; public class DelegatingCategory implements Category { protected final Category delegate; public DelegatingCategory(Category delegate) { this.delegate = delegate; } @Override public String getCategoryName() { return delegate.getCategoryName(); } @Override public int getRowCount() { return delegate.getRowCount(); } @Override public Column getColumn(String name) { return getColumns().computeIfAbsent(name, Column.EmptyColumn::new); } @Override public Map> getColumns() { Map> columns = new LinkedCaseInsensitiveMap<>(); for (Map.Entry> entry : delegate.getColumns().entrySet()) { Column column = entry.getValue(); if (column instanceof DelegatingColumn) { // happens when cifcore builder is at work columns.put(entry.getKey(), column); } else { // normal where we actually have to delegate columns.put(entry.getKey(), createDelegate(entry.getKey(), entry.getValue())); } } return columns; } @Override public List getColumnNames() { return delegate.getColumnNames(); } protected Column createDelegate(String columnName, Column column) { return new DelegatingColumn<>(column); } public static class DelegatingCifCoreCategory implements Category { private final String categoryName; protected final CifCoreBlock parentBlock; public DelegatingCifCoreCategory(String categoryName, CifCoreBlock parentBlock) { this.categoryName = categoryName; this.parentBlock = parentBlock; } @Override public String getCategoryName() { return categoryName; } @Override public int getRowCount() { return parentBlock.categories() .filter(category -> category.getCategoryName().startsWith(categoryName)) .findFirst() .map(Category::getRowCount) .orElse(0); } @Override public Column getColumn(String name) { return parentBlock.getColumn(categoryName + "_" + name); } @Override public Map> getColumns() { return parentBlock.categories() // the core-cif impl uses 'categoryName_columnName' to identify columns .filter(category -> category.getCategoryName().startsWith(categoryName)) // they are stored as categories with that name, those categories report a single column with an empty name .collect(Collectors.toMap(this::extractName, category -> category.getColumn(""), (i, j) -> i, LinkedCaseInsensitiveMap::new)); } private static final List CIF_CORE_COLUMN_NAMES = List.of(""); @Override public List getColumnNames() { return CIF_CORE_COLUMN_NAMES; } private String extractName(Category category) { return category.getCategoryName().replaceFirst(categoryName + "_", ""); } } } ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/DelegatingCifFile.java000066400000000000000000000037141476632315300313430ustar00rootroot00000000000000package org.rcsb.cif.schema; import org.rcsb.cif.model.Block; import org.rcsb.cif.model.CifFile; import java.util.List; import java.util.stream.Collectors; /** * The schema is implemented by wrapping a {@link CifFile} and all block, category, and column data therein in dedicated * classes that provide the schema (category names, column names, and column types) defined by some dictionary. * *

The implementation achieves this behavior by reimplementing all model interfaces ({@link CifFile}, {@link Block}, * {@link org.rcsb.cif.model.Category}, {@link org.rcsb.cif.model.Column}) using a delegating approach. Each * schema-supporting wraps a schema-unaware instance of the original data. Schemata subclass all model instances and * are than able to enumerate all child nodes in the data model and provide appropriate types by additional * schema-specific code. Code is generated by {@link org.rcsb.cif.schema.generator.SchemaGenerator} from dictionary files. * @param the type of Block instances according to this schema */ public abstract class DelegatingCifFile implements CifFile { protected final CifFile delegate; private final List blocks; protected DelegatingCifFile(CifFile delegate) { this.delegate = delegate; this.blocks = delegate.getBlocks() .stream() .map(this::getTypedBlock) .collect(Collectors.toList()); } @Override public List getBlocks() { return blocks; } /** * Convenience function to give access to all data in this file. {@link CifFile} does not provide this functionality * to give users a subtle indication whether a schema is in place or the model is accessed in the generic, * 'low-level' mode. * @return the typed block that wraps all data of this file */ public B getFirstBlock() { return blocks.get(0); } protected abstract B getTypedBlock(Block block); } ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/DelegatingColumn.java000066400000000000000000000060651476632315300313010ustar00rootroot00000000000000package org.rcsb.cif.schema; import org.rcsb.cif.model.Column; import org.rcsb.cif.model.FloatColumn; import org.rcsb.cif.model.IntColumn; import org.rcsb.cif.model.ValueKind; import java.util.Arrays; public class DelegatingColumn implements Column { protected final Column delegate; protected final Class type; protected T array; @SuppressWarnings("unchecked") public DelegatingColumn(Column delegate) { this(delegate, (Class) String[].class); } public DelegatingColumn(Column delegate, Class type) { this.delegate = delegate; this.type = type; } @Override public String getColumnName() { return delegate.getColumnName(); } @Override public int getRowCount() { return delegate.getRowCount(); } @Override public String getStringData(int row) { return delegate.getStringData(row); } @Override public ValueKind getValueKind(int row) { return delegate.getValueKind(row); } @SuppressWarnings("unchecked") @Override public T getArray() { if (array == null) { Object raw = delegate.getArray(); // 1st condition: type matches expectation, 2nd check: empty column? array = (type.isInstance(raw)) ? (T) raw : (raw != null) ? forceType(raw) : null; } return array; } @SuppressWarnings("unchecked") private T forceType(Object array) { if (type.equals(double[].class)) { return (T) forceFloatType(array); } else if (type.equals(int[].class)) { return (T) forceIntType(array); } else { return (T) forceStrType(array); } } private double[] forceFloatType(Object array) { if (array instanceof int[]) { int[] typed = (int[]) array; return Arrays.stream(typed) .mapToDouble(i -> i) .toArray(); } else { String[] typed = (String[]) array; return Arrays.stream(typed) .mapToDouble(FloatColumn::parseFloat) .toArray(); } } private int[] forceIntType(Object array) { if (array instanceof double[]) { double[] typed = (double[]) array; return Arrays.stream(typed) .mapToInt(d -> (int) d) .toArray(); } else { String[] typed = (String[]) array; return Arrays.stream(typed) .mapToInt(IntColumn::parseInt) .toArray(); } } private String[] forceStrType(Object array) { if (array instanceof int[]) { int[] typed = (int[]) array; return Arrays.stream(typed) .mapToObj(Integer::toString) .toArray(String[]::new); } else { double[] typed = (double[]) array; return Arrays.stream(typed) .mapToObj(Double::toString) .toArray(String[]::new); } } } ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/DelegatingFloatColumn.java000066400000000000000000000011131476632315300322540ustar00rootroot00000000000000package org.rcsb.cif.schema; import org.rcsb.cif.model.Column; import org.rcsb.cif.model.FloatColumn; import org.rcsb.cif.model.binary.BinaryColumn; public class DelegatingFloatColumn extends DelegatingColumn implements FloatColumn { public DelegatingFloatColumn(Column delegate) { super(delegate, double[].class); } @Override public double get(int row) { if (delegate instanceof BinaryColumn) { return getArray()[row]; } else { return FloatColumn.parseFloat(delegate.getStringData(row)); } } } ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/DelegatingIntColumn.java000066400000000000000000000010661476632315300317500ustar00rootroot00000000000000package org.rcsb.cif.schema; import org.rcsb.cif.model.Column; import org.rcsb.cif.model.IntColumn; import org.rcsb.cif.model.binary.BinaryColumn; public class DelegatingIntColumn extends DelegatingColumn implements IntColumn { public DelegatingIntColumn(Column delegate) { super(delegate, int[].class); } @Override public int get(int row) { if (delegate instanceof BinaryColumn) { return getArray()[row]; } else { return IntColumn.parseInt(delegate.getStringData(row)); } } } ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/DelegatingStrColumn.java000066400000000000000000000010531476632315300317620ustar00rootroot00000000000000package org.rcsb.cif.schema; import org.rcsb.cif.model.Column; import org.rcsb.cif.model.StrColumn; import org.rcsb.cif.model.binary.BinaryColumn; public class DelegatingStrColumn extends DelegatingColumn implements StrColumn { public DelegatingStrColumn(Column delegate) { super(delegate, String[].class); } @Override public String get(int row) { if (delegate instanceof BinaryColumn) { return getArray()[row]; } else { return delegate.getStringData(row); } } } ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/MmCifSchemaProvider.java000066400000000000000000000023031476632315300316760ustar00rootroot00000000000000package org.rcsb.cif.schema; import org.rcsb.cif.SchemaMismatchException; import org.rcsb.cif.model.Category; import org.rcsb.cif.model.CifFile; import org.rcsb.cif.schema.mm.MmCifFile; import org.rcsb.cif.schema.mm.MmCifFileBuilder; /** * Provides schema support for mmCIF files. */ public class MmCifSchemaProvider implements SchemaProvider { @Override public MmCifFile createTypedFile(CifFile cifFile) { return new MmCifFile(cifFile); } @Override public MmCifFileBuilder createTypedBuilder() { return new MmCifFileBuilder(); } @Override public void validate(CifFile cifFile) throws SchemaMismatchException { // mmCIF should not contain any columns with flat names boolean flatColumns = cifFile.getBlocks() .get(0) .getCategories() .values() .stream() .map(Category::getColumnNames) .anyMatch(list -> list.size() == 1 && list.contains("")); if (flatColumns) { throw new SchemaMismatchException("MMCIF schema should not contain flat column names - format: category_name.column_name"); } } } ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/SchemaProvider.java000066400000000000000000000021321476632315300307620ustar00rootroot00000000000000package org.rcsb.cif.schema; import org.rcsb.cif.SchemaMismatchException; import org.rcsb.cif.model.CifFile; import org.rcsb.cif.model.CifFileBuilder; /** * A SchemaProvides wraps {@link CifFile} and {@link CifFileBuilder} instances in their schema-aware subclass. * @param the type of files returned * @param the type of builder instances returned */ public interface SchemaProvider { /** * Wrap a {@link CifFile} in a schema-supporting implementation of the data model. * @param cifFile the generic file * @return a schema-aware cif file instance */ F createTypedFile(CifFile cifFile); /** * Create an instance of a schema-supporting builder. * @return a schema-aware builder instance */ B createTypedBuilder(); /** * Perform an optional check if the provided argument matches this schema. * @param cifFile the CifFile to check * @throws SchemaMismatchException if the argument fails this test */ default void validate(CifFile cifFile) throws SchemaMismatchException {} } ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/StandardSchemata.java000066400000000000000000000011661476632315300312630ustar00rootroot00000000000000package org.rcsb.cif.schema; import org.rcsb.cif.schema.core.CifCoreFileBuilder; import org.rcsb.cif.schema.core.CifCoreFile; import org.rcsb.cif.schema.mm.MmCifFileBuilder; import org.rcsb.cif.schema.mm.MmCifFile; /** * A collection of commonly used schemata (and their corresponding {@link SchemaProvider}). */ public class StandardSchemata { public static final SchemaProvider CIF_CORE = new CifCoreSchemaProvider(); public static final SchemaProvider MMCIF = new MmCifSchemaProvider(); private StandardSchemata() { // nothing here } } ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/core/000077500000000000000000000000001476632315300261365ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/core/AtomAnalytical.java000066400000000000000000000075431476632315300317140ustar00rootroot00000000000000package org.rcsb.cif.schema.core; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class AtomAnalytical extends DelegatingCategory.DelegatingCifCoreCategory { private static final String NAME = "atom_analytical"; public AtomAnalytical(CifCoreBlock parentBlock) { super(NAME, parentBlock); } /** * Symbol of the element for which a particular composition * refers to, as given by _atom_analytical.analyte_mass_percent. * @return StrColumn */ public StrColumn getAnalyte() { return new DelegatingStrColumn(parentBlock.getColumn("atom_analytical_analyte")); } /** * Mass percentage of the analyte element derived from elemental analysis. * @return FloatColumn */ public FloatColumn getAnalyteMassPercent() { return new DelegatingFloatColumn(parentBlock.getColumn("atom_analytical_analyte_mass_percent")); } /** * Standard uncertainty of _atom_analytical.analyte_mass_percent. * @return FloatColumn */ public FloatColumn getAnalyteMassPercentSu() { return new DelegatingFloatColumn(parentBlock.getColumn("atom_analytical_analyte_mass_percent_su")); } /** * Chemical formula of the species for which the corresponding * _atom_analytical.chemical_species_mass_percent refers. * * The following rules apply in the construction of the formula: * * 1. Only recognized element symbols may be used. * * 2. The first element corresponds to the analyte. The remaining * elements should be given in alphabetical order by symbol. * * 3. Each element symbol is followed by a 'count' number. A count of * '1' may be omitted. * * 4. A space or parenthesis must separate each cluster of (element * symbol + count). A formula cannot begin with a paranthesis. * * 5. Where a group of elements is enclosed in parentheses, the * multiplier for the group must follow the closing parentheses. * That is, all element and group multipliers are assumed to be * printed as subscripted numbers. * @return StrColumn */ public StrColumn getChemicalSpecies() { return new DelegatingStrColumn(parentBlock.getColumn("atom_analytical_chemical_species")); } /** * Mass percentage of the chemical species given in * _atom_analytical.chemical_species as derived from elemental analysis. * * This is most often used in elemental compositions determined by XRF, * where elements are reported as equivalent mass percentages of their * relevant oxide. For example: Al is reported as Al2O3, P is reported * as P2O5. * @return FloatColumn */ public FloatColumn getChemicalSpeciesMassPercent() { return new DelegatingFloatColumn(parentBlock.getColumn("atom_analytical_chemical_species_mass_percent")); } /** * Standard uncertainty of _atom_analytical.chemical_species_mass_percent. * @return FloatColumn */ public FloatColumn getChemicalSpeciesMassPercentSu() { return new DelegatingFloatColumn(parentBlock.getColumn("atom_analytical_chemical_species_mass_percent_su")); } /** * Arbitrary label uniquely identifying a single composition value. * @return StrColumn */ public StrColumn getId() { return new DelegatingStrColumn(parentBlock.getColumn("atom_analytical_id")); } /** * Arbitrary label identifying the source of an elemental composition. * This code must match the _atom_analytical_source.id of the associated * technique in the analytical source list. * @return StrColumn */ public StrColumn getMeasId() { return new DelegatingStrColumn(parentBlock.getColumn("atom_analytical_meas_id")); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/core/AtomAnalyticalMassLoss.java000066400000000000000000000063471476632315300334020ustar00rootroot00000000000000package org.rcsb.cif.schema.core; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class AtomAnalyticalMassLoss extends DelegatingCategory.DelegatingCifCoreCategory { private static final String NAME = "atom_analytical_mass_loss"; public AtomAnalyticalMassLoss(CifCoreBlock parentBlock) { super(NAME, parentBlock); } /** * Arbitrary label uniquely identifying the source of an elemental * composition value. This value is used by _atom_analytical.meas_id * to link individual composition values to their corresponding * technique of determination. * @return StrColumn */ public StrColumn getId() { return new DelegatingStrColumn(parentBlock.getColumn("atom_analytical_mass_loss_id")); } /** * Arbitrary label identifying the source of an elemental composition. * This code must match the _atom_analytical_source.id of the associated * technique in the analytical source list. * @return StrColumn */ public StrColumn getMeasId() { return new DelegatingStrColumn(parentBlock.getColumn("atom_analytical_mass_loss_meas_id")); } /** * Mass lost by the specimen during specimen preparation expressed * as a percentage. The temperature at which the mass loss was recorded * is given by _atom_analytical_mass_loss.temperature. A mass gain * is represented by a negative value. * * This data name would be used to record mass loss on drying, or mass * loss on ignition, during, for example, fusion bead preparation for * XRF analysis. * @return FloatColumn */ public FloatColumn getPercent() { return new DelegatingFloatColumn(parentBlock.getColumn("atom_analytical_mass_loss_percent")); } /** * Standard uncertainty of _atom_analytical_mass_loss.percent. * @return FloatColumn */ public FloatColumn getPercentSu() { return new DelegatingFloatColumn(parentBlock.getColumn("atom_analytical_mass_loss_percent_su")); } /** * Text describing the conditions under which the data were collected * that are not able to be captured using other data names * within the ATOM_ANALYTICAL_MASS_LOSS category. * @return StrColumn */ public StrColumn getSpecialDetails() { return new DelegatingStrColumn(parentBlock.getColumn("atom_analytical_mass_loss_special_details")); } /** * The temperature, in kelvin, at which the mass loss was recorded * as given by _atom_analytical_mass_loss.percent. * * This would be used to record the temperature of drying or ignition, * during, for example, fusion bead preparation for XRF analysis. * @return FloatColumn */ public FloatColumn getTemperature() { return new DelegatingFloatColumn(parentBlock.getColumn("atom_analytical_mass_loss_temperature")); } /** * Standard uncertainty of _atom_analytical_mass_loss.temperature. * @return FloatColumn */ public FloatColumn getTemperatureSu() { return new DelegatingFloatColumn(parentBlock.getColumn("atom_analytical_mass_loss_temperature_su")); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/core/AtomAnalyticalSource.java000066400000000000000000000040541476632315300330670ustar00rootroot00000000000000package org.rcsb.cif.schema.core; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class AtomAnalyticalSource extends DelegatingCategory.DelegatingCifCoreCategory { private static final String NAME = "atom_analytical_source"; public AtomAnalyticalSource(CifCoreBlock parentBlock) { super(NAME, parentBlock); } /** * The make, model or name of the equipment used to determine the * elemental composition. * @return StrColumn */ public StrColumn getEquipmentMake() { return new DelegatingStrColumn(parentBlock.getColumn("atom_analytical_source_equipment_make")); } /** * Arbitrary label uniquely identifying the source of an elemental * composition value. This value is used by _atom_analytical.meas_id * to link individual composition values to their corresponding * technique of determination. * @return StrColumn */ public StrColumn getId() { return new DelegatingStrColumn(parentBlock.getColumn("atom_analytical_source_id")); } /** * Text describing the equipment or conditions under which the * data were collected that are not able to be captured using * _atom_analytical_source.equipment_make or * _atom_analytical_source.technique. * @return StrColumn */ public StrColumn getSpecialDetails() { return new DelegatingStrColumn(parentBlock.getColumn("atom_analytical_source_special_details")); } /** * Succinct text or acronym describing the experimental technique used * to find the elemental composition. * * If further details are required to properly describe the experimental * technique, or the given acronym is not in common use, use * _atom_analytical_source.special_details. * @return StrColumn */ public StrColumn getTechnique() { return new DelegatingStrColumn(parentBlock.getColumn("atom_analytical_source_technique")); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/core/AtomScatVersusStol.java000066400000000000000000000032671476632315300325760ustar00rootroot00000000000000package org.rcsb.cif.schema.core; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class AtomScatVersusStol extends DelegatingCategory.DelegatingCifCoreCategory { private static final String NAME = "atom_scat_versus_stol"; public AtomScatVersusStol(CifCoreBlock parentBlock) { super(NAME, parentBlock); } /** * The identity of the atom specie(s) representing this atom type. * See _atom_type.symbol for further details. * @return StrColumn */ public StrColumn getAtomType() { return new DelegatingStrColumn(parentBlock.getColumn("atom_scat_versus_stol_atom_type")); } /** * The value of the scattering factor of a particular atom type at a particular * stol value. * @return FloatColumn */ public FloatColumn getScatValue() { return new DelegatingFloatColumn(parentBlock.getColumn("atom_scat_versus_stol_scat_value")); } /** * Standard uncertainty of _atom_scat_versus_stol.scat_value. * @return FloatColumn */ public FloatColumn getScatValueSu() { return new DelegatingFloatColumn(parentBlock.getColumn("atom_scat_versus_stol_scat_value_su")); } /** * The value of sin(θ)/λ (sin theta over lambda, stol) to which the * accompanying atom symbol and scattering factor value correspond to. * * A regularly spaced grid is strongly recommended. * @return FloatColumn */ public FloatColumn getStolValue() { return new DelegatingFloatColumn(parentBlock.getColumn("atom_scat_versus_stol_stol_value")); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/core/AtomSite.java000066400000000000000000002231521476632315300305330ustar00rootroot00000000000000package org.rcsb.cif.schema.core; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class AtomSite extends DelegatingCategory.DelegatingCifCoreCategory { private static final String NAME = "atom_site"; public AtomSite(CifCoreBlock parentBlock) { super(NAME, parentBlock); } /** * Number of hydrogen atoms attached to the atom at this site * excluding any H atoms for which coordinates (measured or calculated) * are given. * @return IntColumn */ public IntColumn getAttachedHydrogens() { return new DelegatingIntColumn(parentBlock.getColumn("atom_site_attached_hydrogens")); } /** * Equivalent isotropic atomic displacement parameter, B(equiv), * in angstroms squared, calculated as the geometric mean of * the anisotropic atomic displacement parameters. * * B(equiv) = (B~i~ B~j~ B~k~)^1/3^ * * B~n~ = the principal components of the orthogonalised B^ij^ * * The IUCr Commission on Nomenclature recommends against the use * of B for reporting atomic displacement parameters. U, being * directly proportional to B, is preferred. * @return FloatColumn */ public FloatColumn getBEquivGeomMean() { return new DelegatingFloatColumn(parentBlock.getColumn("atom_site_b_equiv_geom_mean")); } /** * Isotropic atomic displacement parameter, or equivalent isotropic * atomic displacement parameter, B(equiv), in angstroms squared, * calculated from anisotropic atomic displacement parameters. * * B(equiv) = (1/3) sum~i~[sum~j~(B^ij^ a*~i~ a*~j~ a~i~.a~j~)] * * a = the real-space cell vectors * a* = the reciprocal-space cell lengths * B^ij^ = 8 π^2^ U^ij^ * Ref: Fischer, R. X. & Tillmanns, E. (1988). Acta Cryst. C44, 775-776. * * The IUCr Commission on Nomenclature recommends against the use * of B for reporting atomic displacement parameters. U, being * directly proportional to B, is preferred. * @return FloatColumn */ public FloatColumn getBIsoOrEquiv() { return new DelegatingFloatColumn(parentBlock.getColumn("atom_site_b_iso_or_equiv")); } /** * The _atom_site.label of the atom site to which the 'geometry-calculated' * atom site is attached. * @return StrColumn */ public StrColumn getCalcAttachedAtom() { return new DelegatingStrColumn(parentBlock.getColumn("atom_site_calc_attached_atom")); } /** * A standard code to signal if the site coordinates have been * determined from the intensities or calculated from the geometry * of surrounding sites, or have been assigned dummy coordinates. * @return StrColumn */ public StrColumn getCalcFlag() { return new DelegatingStrColumn(parentBlock.getColumn("atom_site_calc_flag")); } /** * The atom site coordinates in angstroms specified according to a * set of orthogonal Cartesian axes related to the cell axes as * specified by the _atom_sites_Cartn_transform.axes description. * @return FloatColumn */ public FloatColumn getCartnX() { return new DelegatingFloatColumn(parentBlock.getColumn("atom_site_cartn_x")); } /** * Vector of Cartesian (orthogonal angstrom) atom site coordinates. * @return FloatColumn */ public FloatColumn getCartnXyz() { return new DelegatingFloatColumn(parentBlock.getColumn("atom_site_cartn_xyz")); } /** * Standard uncertainty of _atom_site.Cartn_xyz. * @return FloatColumn */ public FloatColumn getCartnXyzSu() { return new DelegatingFloatColumn(parentBlock.getColumn("atom_site_cartn_xyz_su")); } /** * The atom site coordinates in angstroms specified according to a * set of orthogonal Cartesian axes related to the cell axes as * specified by the _atom_sites_Cartn_transform.axes description. * @return FloatColumn */ public FloatColumn getCartnY() { return new DelegatingFloatColumn(parentBlock.getColumn("atom_site_cartn_y")); } /** * The atom site coordinates in angstroms specified according to a * set of orthogonal Cartesian axes related to the cell axes as * specified by the _atom_sites_Cartn_transform.axes description. * @return FloatColumn */ public FloatColumn getCartnZ() { return new DelegatingFloatColumn(parentBlock.getColumn("atom_site_cartn_z")); } /** * This number links an atom site to the chemical connectivity list. * It must match a number specified by _chemical_conn_atom.number. * @return IntColumn */ public IntColumn getChemicalConnNumber() { return new DelegatingIntColumn(parentBlock.getColumn("atom_site_chemical_conn_number")); } /** * A description of the constraints applied to parameters at this * site during refinement. See also _atom_site.refinement_flags_* * and _refine_ls.number_constraints. * @return StrColumn */ public StrColumn getConstraints() { return new DelegatingStrColumn(parentBlock.getColumn("atom_site_constraints")); } /** * A code which identifies a cluster of atoms that show long range disorder * but are locally ordered. Within each such cluster of atoms, * _atom_site.disorder_group is used to identify the sites that are * simultaneously occupied. This field is only needed if there is more than * one cluster of disordered atoms showing independent local order. * @return StrColumn */ public StrColumn getDisorderAssembly() { return new DelegatingStrColumn(parentBlock.getColumn("atom_site_disorder_assembly")); } /** * A code that identifies a group of disordered atom sites that are locally * simultaneously occupied. Atoms that are positionally disordered over two or * more sites (e.g. the H atoms of a methyl group that exists in two * orientations) should be assigned to two or more groups. Similarly, atoms * that describe a specific alternative composition of a compositionally * disordered site should be assigned to a distinct disorder group (e.g. a site * that is partially occupied by Mg and Mn atoms should be described by * assigning the Mg atom to one group and the Mn atom to another group). Sites * belonging to the same group are simultaneously occupied, but those belonging * to different groups are not. A minus prefix (e.g. "-1") is used to indicate * sites disordered about a special position. * @return StrColumn */ public StrColumn getDisorderGroup() { return new DelegatingStrColumn(parentBlock.getColumn("atom_site_disorder_group")); } /** * A symbolic expression that indicates the symmetry-restricted form of the * components of the positional coordinates of an atom. * @return StrColumn */ public StrColumn getFractSymmform() { return new DelegatingStrColumn(parentBlock.getColumn("atom_site_fract_symmform")); } /** * Atom site coordinates as fractions of the cell length values. * @return FloatColumn */ public FloatColumn getFractX() { return new DelegatingFloatColumn(parentBlock.getColumn("atom_site_fract_x")); } /** * Vector of atom site coordinates projected onto the crystal unit * cell as fractions of the cell lengths. * @return FloatColumn */ public FloatColumn getFractXyz() { return new DelegatingFloatColumn(parentBlock.getColumn("atom_site_fract_xyz")); } /** * Standard uncertainty of _atom_site.fract_xyz. * @return FloatColumn */ public FloatColumn getFractXyzSu() { return new DelegatingFloatColumn(parentBlock.getColumn("atom_site_fract_xyz_su")); } /** * Atom site coordinates as fractions of the cell length values. * @return FloatColumn */ public FloatColumn getFractY() { return new DelegatingFloatColumn(parentBlock.getColumn("atom_site_fract_y")); } /** * Atom site coordinates as fractions of the cell length values. * @return FloatColumn */ public FloatColumn getFractZ() { return new DelegatingFloatColumn(parentBlock.getColumn("atom_site_fract_z")); } /** * Component_0 is normally a code which matches identically with * one of the _atom_type.symbol codes. If this is the case then the * rules governing the _atom_type.symbol code apply. If, however, * the data item _atom_site.type_symbol is also specified in the * atom site list, component 0 need not match this symbol or adhere * to any of the _atom_type.symbol rules. * Component_1 is referred to as the "atom number". When component 0 * is the atom type code, it is used to number the sites with the * same atom type. This component code must start with at least one * digit which is not followed by a + or - sign (to distinguish it * from the component 0 rules). * Components_2 to 6 contain the identifier, residue, sequence, * asymmetry identifier and alternate codes, respectively. These * codes may be composed of any characters except an underline. * @return StrColumn */ public StrColumn getLabelComponent0() { return new DelegatingStrColumn(parentBlock.getColumn("atom_site_label_component_0")); } /** * See label_component_0 description. * @return StrColumn */ public StrColumn getLabelComponent1() { return new DelegatingStrColumn(parentBlock.getColumn("atom_site_label_component_1")); } /** * See label_component_0 description. * @return StrColumn */ public StrColumn getLabelComponent2() { return new DelegatingStrColumn(parentBlock.getColumn("atom_site_label_component_2")); } /** * See label_component_0 description. * @return StrColumn */ public StrColumn getLabelComponent3() { return new DelegatingStrColumn(parentBlock.getColumn("atom_site_label_component_3")); } /** * See label_component_0 description. * @return StrColumn */ public StrColumn getLabelComponent4() { return new DelegatingStrColumn(parentBlock.getColumn("atom_site_label_component_4")); } /** * See label_component_0 description. * @return StrColumn */ public StrColumn getLabelComponent5() { return new DelegatingStrColumn(parentBlock.getColumn("atom_site_label_component_5")); } /** * See label_component_0 description. * @return StrColumn */ public StrColumn getLabelComponent6() { return new DelegatingStrColumn(parentBlock.getColumn("atom_site_label_component_6")); } /** * The fraction of the atom type present at this site. * The sum of the occupancies of all the atom types at this site * may not significantly exceed 1.0 unless it is a dummy site. The * value must lie in the 99.97% Gaussian confidence interval * -3u =< x =< 1 + 3u. The _enumeration.range of 0.0:1.0 is thus * correctly interpreted as meaning (0.0 - 3u) =< x =< (1.0 + 3u). * @return FloatColumn */ public FloatColumn getOccupancy() { return new DelegatingFloatColumn(parentBlock.getColumn("atom_site_occupancy")); } /** * A concatenated series of single-letter codes which indicate the * refinement restraints or constraints applied to this site. This * item should not be used. It has been replaced by * _atom_site.refinement_flags_posn, _ADP and _occupancy. It is * retained in this dictionary only to provide compatibility with * legacy CIFs. * @return StrColumn */ public StrColumn getRefinementFlags() { return new DelegatingStrColumn(parentBlock.getColumn("atom_site_refinement_flags")); } /** * A code which indicates the refinement restraints or constraints * applied to the atomic displacement parameters of this site. * @return StrColumn */ public StrColumn getRefinementFlagsAdp() { return new DelegatingStrColumn(parentBlock.getColumn("atom_site_refinement_flags_adp")); } /** * A code which indicates the refinement restraints or constraints * applied to the occupancy of this site. * @return StrColumn */ public StrColumn getRefinementFlagsOccupancy() { return new DelegatingStrColumn(parentBlock.getColumn("atom_site_refinement_flags_occupancy")); } /** * A code which indicates the refinement restraints or constraints * applied to the positional coordinates of this site. * @return StrColumn */ public StrColumn getRefinementFlagsPosn() { return new DelegatingStrColumn(parentBlock.getColumn("atom_site_refinement_flags_posn")); } /** * A description of restraints applied to specific parameters at * this site during refinement. See also _atom_site.refinement_flags_* * and _refine_ls.number_restraints. * @return StrColumn */ public StrColumn getRestraints() { return new DelegatingStrColumn(parentBlock.getColumn("atom_site_restraints")); } /** * The number of times application of the crystallographic symmetry * to the coordinates for this site generates the same coordinates. * That is: * multiplicity of the general position * ------------------------------------ * _atom_site.site_symmetry_multiplicity * @return IntColumn */ public IntColumn getSiteSymmetryOrder() { return new DelegatingIntColumn(parentBlock.getColumn("atom_site_site_symmetry_order")); } /** * A code to identify the atom specie(s) occupying this site. * This code must match a corresponding _atom_type.symbol. The * specification of this code is optional if component_0 of the * _atom_site.label is used for this purpose. See _atom_type.symbol. * @return StrColumn */ public StrColumn getTypeSymbol() { return new DelegatingStrColumn(parentBlock.getColumn("atom_site_type_symbol")); } /** * Equivalent isotropic atomic displacement parameter, U(equiv), * in angstroms squared, calculated as the geometric mean of * the anisotropic atomic displacement parameters. * * U(equiv) = (U~i~ U~j~ U~k~)^1/3^ * * U~n~ = the principal components of the orthogonalised U^ij^ * @return FloatColumn */ public FloatColumn getUEquivGeomMean() { return new DelegatingFloatColumn(parentBlock.getColumn("atom_site_u_equiv_geom_mean")); } /** * Isotropic atomic displacement parameter, or equivalent isotropic * atomic displacement parameter, U(equiv), in angstroms squared, * calculated from anisotropic atomic displacement parameters. * * U(equiv) = (1/3) sum~i~[sum~j~(U^ij^ a*~i~ a*~j~ a~i~.a~j~)] * * a = the real-space cell vectors * a* = the reciprocal-space cell lengths * Ref: Fischer, R. X. & Tillmanns, E. (1988). Acta Cryst. C44, 775-776. * @return FloatColumn */ public FloatColumn getUIsoOrEquiv() { return new DelegatingFloatColumn(parentBlock.getColumn("atom_site_u_iso_or_equiv")); } /** * The Wyckoff symbol (letter) as listed in the space-group section * of International Tables for Crystallography, Vol. A (1987). * @return StrColumn */ public StrColumn getWyckoffSymbol() { return new DelegatingStrColumn(parentBlock.getColumn("atom_site_wyckoff_symbol")); } /** * Code for type of atomic displacement parameters used for the site. * @return StrColumn */ public StrColumn getThermalDisplaceType() { return new DelegatingStrColumn(parentBlock.getAliasedColumn("atom_site_thermal_displace_type", "atom_site_adp_type")); } /** * Code for type of atomic displacement parameters used for the site. * @return StrColumn */ public StrColumn getAdpType() { return new DelegatingStrColumn(parentBlock.getAliasedColumn("atom_site_thermal_displace_type", "atom_site_adp_type")); } /** * Standard uncertainty of _atom_site.B_equiv_geom_mean. * @return FloatColumn */ public FloatColumn getBEquivGeomMeanEsd() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_B_equiv_geom_mean_esd", "atom_site_b_equiv_geom_mean_su")); } /** * Standard uncertainty of _atom_site.B_equiv_geom_mean. * @return FloatColumn */ public FloatColumn getBEquivGeomMeanSu() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_B_equiv_geom_mean_esd", "atom_site_b_equiv_geom_mean_su")); } /** * Standard uncertainty of _atom_site.B_iso_or_equiv. * @return FloatColumn */ public FloatColumn getBIsoOrEquivEsd() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_B_iso_or_equiv_esd", "atom_site_b_iso_or_equiv_su")); } /** * Standard uncertainty of _atom_site.B_iso_or_equiv. * @return FloatColumn */ public FloatColumn getBIsoOrEquivSu() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_B_iso_or_equiv_esd", "atom_site_b_iso_or_equiv_su")); } /** * Standard uncertainty values of the atom site coordinates * in angstroms specified according to a * set of orthogonal Cartesian axes related to the cell axes as * specified by the _atom_sites_Cartn_transform.axes description. * @return FloatColumn */ public FloatColumn getCartnXEsd() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_Cartn_x_esd", "atom_site_cartn_x_su")); } /** * Standard uncertainty values of the atom site coordinates * in angstroms specified according to a * set of orthogonal Cartesian axes related to the cell axes as * specified by the _atom_sites_Cartn_transform.axes description. * @return FloatColumn */ public FloatColumn getCartnXSu() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_Cartn_x_esd", "atom_site_cartn_x_su")); } /** * Standard uncertainty values of the atom site coordinates * in angstroms specified according to a * set of orthogonal Cartesian axes related to the cell axes as * specified by the _atom_sites_Cartn_transform.axes description. * @return FloatColumn */ public FloatColumn getCartnYEsd() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_Cartn_y_esd", "atom_site_cartn_y_su")); } /** * Standard uncertainty values of the atom site coordinates * in angstroms specified according to a * set of orthogonal Cartesian axes related to the cell axes as * specified by the _atom_sites_Cartn_transform.axes description. * @return FloatColumn */ public FloatColumn getCartnYSu() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_Cartn_y_esd", "atom_site_cartn_y_su")); } /** * Standard uncertainty values of the atom site coordinates * in angstroms specified according to a * set of orthogonal Cartesian axes related to the cell axes as * specified by the _atom_sites_Cartn_transform.axes description. * @return FloatColumn */ public FloatColumn getCartnZEsd() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_Cartn_z_esd", "atom_site_cartn_z_su")); } /** * Standard uncertainty values of the atom site coordinates * in angstroms specified according to a * set of orthogonal Cartesian axes related to the cell axes as * specified by the _atom_sites_Cartn_transform.axes description. * @return FloatColumn */ public FloatColumn getCartnZSu() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_Cartn_z_esd", "atom_site_cartn_z_su")); } /** * A description of special aspects of this site. See also * _atom_site.refinement_flags_*. * @return StrColumn */ public StrColumn getDetails() { return new DelegatingStrColumn(parentBlock.getAliasedColumn("atom_site_details", "atom_site_description")); } /** * A description of special aspects of this site. See also * _atom_site.refinement_flags_*. * @return StrColumn */ public StrColumn getDescription() { return new DelegatingStrColumn(parentBlock.getAliasedColumn("atom_site_details", "atom_site_description")); } /** * Standard uncertainty value of the atom site coordinates * as fractions of the cell length values. * @return FloatColumn */ public FloatColumn getFractXEsd() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_fract_x_esd", "atom_site_fract_x_su")); } /** * Standard uncertainty value of the atom site coordinates * as fractions of the cell length values. * @return FloatColumn */ public FloatColumn getFractXSu() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_fract_x_esd", "atom_site_fract_x_su")); } /** * Standard uncertainty value of the atom site coordinates * as fractions of the cell length values. * @return FloatColumn */ public FloatColumn getFractYEsd() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_fract_y_esd", "atom_site_fract_y_su")); } /** * Standard uncertainty value of the atom site coordinates * as fractions of the cell length values. * @return FloatColumn */ public FloatColumn getFractYSu() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_fract_y_esd", "atom_site_fract_y_su")); } /** * Standard uncertainty value of the atom site coordinates * as fractions of the cell length values. * @return FloatColumn */ public FloatColumn getFractZEsd() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_fract_z_esd", "atom_site_fract_z_su")); } /** * Standard uncertainty value of the atom site coordinates * as fractions of the cell length values. * @return FloatColumn */ public FloatColumn getFractZSu() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_fract_z_esd", "atom_site_fract_z_su")); } /** * This label is a unique identifier for a particular site in the * asymmetric unit of the crystal unit cell. It is made up of * components, _atom_site.label_component_0 to *_6, which may be * specified as separate data items. Component 0 usually matches one * of the specified _atom_type.symbol codes. This is not mandatory * if an _atom_site.type_symbol item is included in the atom site * list. The _atom_site.type_symbol always takes precedence over * an _atom_site.label in the identification of the atom type. The * label components 1 to 6 are optional, and normally only * components 0 and 1 are used. Note that components 0 and 1 are * concatenated, while all other components, if specified, are * separated by an underline character. Underline separators are * only used if higher-order components exist. If an intermediate * component is not used it may be omitted provided the underline * separators are inserted. For example the label 'C233__ggg' is * acceptable and represents the components C, 233, '', and ggg. * Each label may have a different number of components. * @return StrColumn */ public StrColumn getId() { return new DelegatingStrColumn(parentBlock.getAliasedColumn("atom_site_id", "atom_site_label")); } /** * This label is a unique identifier for a particular site in the * asymmetric unit of the crystal unit cell. It is made up of * components, _atom_site.label_component_0 to *_6, which may be * specified as separate data items. Component 0 usually matches one * of the specified _atom_type.symbol codes. This is not mandatory * if an _atom_site.type_symbol item is included in the atom site * list. The _atom_site.type_symbol always takes precedence over * an _atom_site.label in the identification of the atom type. The * label components 1 to 6 are optional, and normally only * components 0 and 1 are used. Note that components 0 and 1 are * concatenated, while all other components, if specified, are * separated by an underline character. Underline separators are * only used if higher-order components exist. If an intermediate * component is not used it may be omitted provided the underline * separators are inserted. For example the label 'C233__ggg' is * acceptable and represents the components C, 233, '', and ggg. * Each label may have a different number of components. * @return StrColumn */ public StrColumn getLabel() { return new DelegatingStrColumn(parentBlock.getAliasedColumn("atom_site_id", "atom_site_label")); } /** * Standard uncertainty of _atom_site.occupancy. * @return FloatColumn */ public FloatColumn getOccupancyEsd() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_occupancy_esd", "atom_site_occupancy_su")); } /** * Standard uncertainty of _atom_site.occupancy. * @return FloatColumn */ public FloatColumn getOccupancySu() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_occupancy_esd", "atom_site_occupancy_su")); } /** * The number of different sites that are generated by the * application of the space-group symmetry to the coordinates * given for this site. It is equal to the multiplicity given * for this Wyckoff site in International Tables for Cryst. * Vol. A (2002). It is equal to the multiplicity of the general * position divided by the order of the site symmetry given in * _atom_site.site_symmetry_order. * * The _atom_site_symmetry_multiplicity form of this data name is * deprecated because of historical inconsistencies in practice among * structure refinement software packages and should not be used. * @return IntColumn */ public IntColumn getSymmetryMultiplicity() { return new DelegatingIntColumn(parentBlock.getAliasedColumn("atom_site_symmetry_multiplicity", "atom_site_site_symmetry_multiplicity")); } /** * The number of different sites that are generated by the * application of the space-group symmetry to the coordinates * given for this site. It is equal to the multiplicity given * for this Wyckoff site in International Tables for Cryst. * Vol. A (2002). It is equal to the multiplicity of the general * position divided by the order of the site symmetry given in * _atom_site.site_symmetry_order. * * The _atom_site_symmetry_multiplicity form of this data name is * deprecated because of historical inconsistencies in practice among * structure refinement software packages and should not be used. * @return IntColumn */ public IntColumn getSiteSymmetryMultiplicity() { return new DelegatingIntColumn(parentBlock.getAliasedColumn("atom_site_symmetry_multiplicity", "atom_site_site_symmetry_multiplicity")); } /** * Standard uncertainty of _atom_site.U_equiv_geom_mean. * @return FloatColumn */ public FloatColumn getUEquivGeomMeanEsd() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_U_equiv_geom_mean_esd", "atom_site_u_equiv_geom_mean_su")); } /** * Standard uncertainty of _atom_site.U_equiv_geom_mean. * @return FloatColumn */ public FloatColumn getUEquivGeomMeanSu() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_U_equiv_geom_mean_esd", "atom_site_u_equiv_geom_mean_su")); } /** * Standard uncertainty of _atom_site.U_iso_or_equiv. * @return FloatColumn */ public FloatColumn getUIsoOrEquivEsd() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_U_iso_or_equiv_esd", "atom_site_u_iso_or_equiv_su")); } /** * Standard uncertainty of _atom_site.U_iso_or_equiv. * @return FloatColumn */ public FloatColumn getUIsoOrEquivSu() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_U_iso_or_equiv_esd", "atom_site_u_iso_or_equiv_su")); } /** * These are the standard anisotropic atomic displacement components, in * angstroms squared, which appear in the structure factor term: * * T = exp{-1/4 sum~i~ [ sum~j~ (B^ij^ h~i~ h~j~ a*~i~ a*~j~) ] } * * h = the Miller indices * a* = the reciprocal-space cell lengths * * The unique elements of the real symmetric matrix are entered by row. * * The IUCr Commission on Nomenclature recommends against the use of B for * reporting atomic displacement parameters. U, being directly proportional * to B, is preferred . * * Note that U^ij^ = β^ij^/(2 π^2^ a*~i~ a*~j~) = B^ij^/(8 π^2^) . * * Trueblood, K. N. et al. (1996). Acta Crystallogr. A52(5), 770-781. * @return FloatColumn */ public FloatColumn getAnisoB11() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_B[1][1]", "atom_site_anisotrop_B[1][1]", "atom_site_aniso_b_11")); } /** * These are the standard anisotropic atomic displacement components, in * angstroms squared, which appear in the structure factor term: * * T = exp{-1/4 sum~i~ [ sum~j~ (B^ij^ h~i~ h~j~ a*~i~ a*~j~) ] } * * h = the Miller indices * a* = the reciprocal-space cell lengths * * The unique elements of the real symmetric matrix are entered by row. * * The IUCr Commission on Nomenclature recommends against the use of B for * reporting atomic displacement parameters. U, being directly proportional * to B, is preferred . * * Note that U^ij^ = β^ij^/(2 π^2^ a*~i~ a*~j~) = B^ij^/(8 π^2^) . * * Trueblood, K. N. et al. (1996). Acta Crystallogr. A52(5), 770-781. * @return FloatColumn */ public FloatColumn getB11() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_B[1][1]", "atom_site_anisotrop_B[1][1]", "atom_site_aniso_b_11")); } /** * These are the standard uncertainty values (SU) for the standard * form of the B^ij^ anisotropic atomic displacement components (see * aniso_BIJ). Because these values are TYPE measurand, the su values * may in practice be auto generated as part of the B^ij^ calculation. * @return FloatColumn */ public FloatColumn getAnisoB11Esd() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_B[1][1]_esd", "atom_site_anisotrop_B[1][1]_esd", "atom_site_aniso_b_11_su")); } /** * These are the standard uncertainty values (SU) for the standard * form of the B^ij^ anisotropic atomic displacement components (see * aniso_BIJ). Because these values are TYPE measurand, the su values * may in practice be auto generated as part of the B^ij^ calculation. * @return FloatColumn */ public FloatColumn getB11Esd() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_B[1][1]_esd", "atom_site_anisotrop_B[1][1]_esd", "atom_site_aniso_b_11_su")); } /** * These are the standard uncertainty values (SU) for the standard * form of the B^ij^ anisotropic atomic displacement components (see * aniso_BIJ). Because these values are TYPE measurand, the su values * may in practice be auto generated as part of the B^ij^ calculation. * @return FloatColumn */ public FloatColumn getB11Su() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_B[1][1]_esd", "atom_site_anisotrop_B[1][1]_esd", "atom_site_aniso_b_11_su")); } /** * These are the standard anisotropic atomic displacement components, in * angstroms squared, which appear in the structure factor term: * * T = exp{-1/4 sum~i~ [ sum~j~ (B^ij^ h~i~ h~j~ a*~i~ a*~j~) ] } * * h = the Miller indices * a* = the reciprocal-space cell lengths * * The unique elements of the real symmetric matrix are entered by row. * * The IUCr Commission on Nomenclature recommends against the use of B for * reporting atomic displacement parameters. U, being directly proportional * to B, is preferred . * * Note that U^ij^ = β^ij^/(2 π^2^ a*~i~ a*~j~) = B^ij^/(8 π^2^) . * * Trueblood, K. N. et al. (1996). Acta Crystallogr. A52(5), 770-781. * @return FloatColumn */ public FloatColumn getAnisoB12() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_B[1][2]", "atom_site_anisotrop_B[1][2]", "atom_site_aniso_b_12")); } /** * These are the standard anisotropic atomic displacement components, in * angstroms squared, which appear in the structure factor term: * * T = exp{-1/4 sum~i~ [ sum~j~ (B^ij^ h~i~ h~j~ a*~i~ a*~j~) ] } * * h = the Miller indices * a* = the reciprocal-space cell lengths * * The unique elements of the real symmetric matrix are entered by row. * * The IUCr Commission on Nomenclature recommends against the use of B for * reporting atomic displacement parameters. U, being directly proportional * to B, is preferred . * * Note that U^ij^ = β^ij^/(2 π^2^ a*~i~ a*~j~) = B^ij^/(8 π^2^) . * * Trueblood, K. N. et al. (1996). Acta Crystallogr. A52(5), 770-781. * @return FloatColumn */ public FloatColumn getB12() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_B[1][2]", "atom_site_anisotrop_B[1][2]", "atom_site_aniso_b_12")); } /** * These are the standard uncertainty values (SU) for the standard * form of the B^ij^ anisotropic atomic displacement components (see * aniso_BIJ). Because these values are TYPE measurand, the su values * may in practice be auto generated as part of the B^ij^ calculation. * @return FloatColumn */ public FloatColumn getAnisoB12Esd() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_B[1][2]_esd", "atom_site_anisotrop_B[1][2]_esd", "atom_site_aniso_b_12_su")); } /** * These are the standard uncertainty values (SU) for the standard * form of the B^ij^ anisotropic atomic displacement components (see * aniso_BIJ). Because these values are TYPE measurand, the su values * may in practice be auto generated as part of the B^ij^ calculation. * @return FloatColumn */ public FloatColumn getB12Esd() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_B[1][2]_esd", "atom_site_anisotrop_B[1][2]_esd", "atom_site_aniso_b_12_su")); } /** * These are the standard uncertainty values (SU) for the standard * form of the B^ij^ anisotropic atomic displacement components (see * aniso_BIJ). Because these values are TYPE measurand, the su values * may in practice be auto generated as part of the B^ij^ calculation. * @return FloatColumn */ public FloatColumn getB12Su() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_B[1][2]_esd", "atom_site_anisotrop_B[1][2]_esd", "atom_site_aniso_b_12_su")); } /** * These are the standard anisotropic atomic displacement components, in * angstroms squared, which appear in the structure factor term: * * T = exp{-1/4 sum~i~ [ sum~j~ (B^ij^ h~i~ h~j~ a*~i~ a*~j~) ] } * * h = the Miller indices * a* = the reciprocal-space cell lengths * * The unique elements of the real symmetric matrix are entered by row. * * The IUCr Commission on Nomenclature recommends against the use of B for * reporting atomic displacement parameters. U, being directly proportional * to B, is preferred . * * Note that U^ij^ = β^ij^/(2 π^2^ a*~i~ a*~j~) = B^ij^/(8 π^2^) . * * Trueblood, K. N. et al. (1996). Acta Crystallogr. A52(5), 770-781. * @return FloatColumn */ public FloatColumn getAnisoB13() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_B[1][3]", "atom_site_anisotrop_B[1][3]", "atom_site_aniso_b_13")); } /** * These are the standard anisotropic atomic displacement components, in * angstroms squared, which appear in the structure factor term: * * T = exp{-1/4 sum~i~ [ sum~j~ (B^ij^ h~i~ h~j~ a*~i~ a*~j~) ] } * * h = the Miller indices * a* = the reciprocal-space cell lengths * * The unique elements of the real symmetric matrix are entered by row. * * The IUCr Commission on Nomenclature recommends against the use of B for * reporting atomic displacement parameters. U, being directly proportional * to B, is preferred . * * Note that U^ij^ = β^ij^/(2 π^2^ a*~i~ a*~j~) = B^ij^/(8 π^2^) . * * Trueblood, K. N. et al. (1996). Acta Crystallogr. A52(5), 770-781. * @return FloatColumn */ public FloatColumn getB13() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_B[1][3]", "atom_site_anisotrop_B[1][3]", "atom_site_aniso_b_13")); } /** * These are the standard uncertainty values (SU) for the standard * form of the B^ij^ anisotropic atomic displacement components (see * aniso_BIJ). Because these values are TYPE measurand, the su values * may in practice be auto generated as part of the B^ij^ calculation. * @return FloatColumn */ public FloatColumn getAnisoB13Esd() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_B[1][3]_esd", "atom_site_anisotrop_B[1][3]_esd", "atom_site_aniso_b_13_su")); } /** * These are the standard uncertainty values (SU) for the standard * form of the B^ij^ anisotropic atomic displacement components (see * aniso_BIJ). Because these values are TYPE measurand, the su values * may in practice be auto generated as part of the B^ij^ calculation. * @return FloatColumn */ public FloatColumn getB13Esd() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_B[1][3]_esd", "atom_site_anisotrop_B[1][3]_esd", "atom_site_aniso_b_13_su")); } /** * These are the standard uncertainty values (SU) for the standard * form of the B^ij^ anisotropic atomic displacement components (see * aniso_BIJ). Because these values are TYPE measurand, the su values * may in practice be auto generated as part of the B^ij^ calculation. * @return FloatColumn */ public FloatColumn getB13Su() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_B[1][3]_esd", "atom_site_anisotrop_B[1][3]_esd", "atom_site_aniso_b_13_su")); } /** * These are the standard anisotropic atomic displacement components, in * angstroms squared, which appear in the structure factor term: * * T = exp{-1/4 sum~i~ [ sum~j~ (B^ij^ h~i~ h~j~ a*~i~ a*~j~) ] } * * h = the Miller indices * a* = the reciprocal-space cell lengths * * The unique elements of the real symmetric matrix are entered by row. * * The IUCr Commission on Nomenclature recommends against the use of B for * reporting atomic displacement parameters. U, being directly proportional * to B, is preferred . * * Note that U^ij^ = β^ij^/(2 π^2^ a*~i~ a*~j~) = B^ij^/(8 π^2^) . * * Trueblood, K. N. et al. (1996). Acta Crystallogr. A52(5), 770-781. * @return FloatColumn */ public FloatColumn getAnisoB22() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_B[2][2]", "atom_site_anisotrop_B[2][2]", "atom_site_aniso_b_22")); } /** * These are the standard anisotropic atomic displacement components, in * angstroms squared, which appear in the structure factor term: * * T = exp{-1/4 sum~i~ [ sum~j~ (B^ij^ h~i~ h~j~ a*~i~ a*~j~) ] } * * h = the Miller indices * a* = the reciprocal-space cell lengths * * The unique elements of the real symmetric matrix are entered by row. * * The IUCr Commission on Nomenclature recommends against the use of B for * reporting atomic displacement parameters. U, being directly proportional * to B, is preferred . * * Note that U^ij^ = β^ij^/(2 π^2^ a*~i~ a*~j~) = B^ij^/(8 π^2^) . * * Trueblood, K. N. et al. (1996). Acta Crystallogr. A52(5), 770-781. * @return FloatColumn */ public FloatColumn getB22() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_B[2][2]", "atom_site_anisotrop_B[2][2]", "atom_site_aniso_b_22")); } /** * These are the standard uncertainty values (SU) for the standard * form of the B^ij^ anisotropic atomic displacement components (see * aniso_BIJ). Because these values are TYPE measurand, the su values * may in practice be auto generated as part of the B^ij^ calculation. * @return FloatColumn */ public FloatColumn getAnisoB22Esd() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_B[2][2]_esd", "atom_site_anisotrop_B[2][2]_esd", "atom_site_aniso_b_22_su")); } /** * These are the standard uncertainty values (SU) for the standard * form of the B^ij^ anisotropic atomic displacement components (see * aniso_BIJ). Because these values are TYPE measurand, the su values * may in practice be auto generated as part of the B^ij^ calculation. * @return FloatColumn */ public FloatColumn getB22Esd() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_B[2][2]_esd", "atom_site_anisotrop_B[2][2]_esd", "atom_site_aniso_b_22_su")); } /** * These are the standard uncertainty values (SU) for the standard * form of the B^ij^ anisotropic atomic displacement components (see * aniso_BIJ). Because these values are TYPE measurand, the su values * may in practice be auto generated as part of the B^ij^ calculation. * @return FloatColumn */ public FloatColumn getB22Su() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_B[2][2]_esd", "atom_site_anisotrop_B[2][2]_esd", "atom_site_aniso_b_22_su")); } /** * These are the standard anisotropic atomic displacement components, in * angstroms squared, which appear in the structure factor term: * * T = exp{-1/4 sum~i~ [ sum~j~ (B^ij^ h~i~ h~j~ a*~i~ a*~j~) ] } * * h = the Miller indices * a* = the reciprocal-space cell lengths * * The unique elements of the real symmetric matrix are entered by row. * * The IUCr Commission on Nomenclature recommends against the use of B for * reporting atomic displacement parameters. U, being directly proportional * to B, is preferred . * * Note that U^ij^ = β^ij^/(2 π^2^ a*~i~ a*~j~) = B^ij^/(8 π^2^) . * * Trueblood, K. N. et al. (1996). Acta Crystallogr. A52(5), 770-781. * @return FloatColumn */ public FloatColumn getAnisoB23() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_B[2][3]", "atom_site_anisotrop_B[2][3]", "atom_site_aniso_b_23")); } /** * These are the standard anisotropic atomic displacement components, in * angstroms squared, which appear in the structure factor term: * * T = exp{-1/4 sum~i~ [ sum~j~ (B^ij^ h~i~ h~j~ a*~i~ a*~j~) ] } * * h = the Miller indices * a* = the reciprocal-space cell lengths * * The unique elements of the real symmetric matrix are entered by row. * * The IUCr Commission on Nomenclature recommends against the use of B for * reporting atomic displacement parameters. U, being directly proportional * to B, is preferred . * * Note that U^ij^ = β^ij^/(2 π^2^ a*~i~ a*~j~) = B^ij^/(8 π^2^) . * * Trueblood, K. N. et al. (1996). Acta Crystallogr. A52(5), 770-781. * @return FloatColumn */ public FloatColumn getB23() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_B[2][3]", "atom_site_anisotrop_B[2][3]", "atom_site_aniso_b_23")); } /** * These are the standard uncertainty values (SU) for the standard * form of the B^ij^ anisotropic atomic displacement components (see * aniso_BIJ). Because these values are TYPE measurand, the su values * may in practice be auto generated as part of the B^ij^ calculation. * @return FloatColumn */ public FloatColumn getAnisoB23Esd() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_B[2][3]_esd", "atom_site_anisotrop_B[2][3]_esd", "atom_site_aniso_b_23_su")); } /** * These are the standard uncertainty values (SU) for the standard * form of the B^ij^ anisotropic atomic displacement components (see * aniso_BIJ). Because these values are TYPE measurand, the su values * may in practice be auto generated as part of the B^ij^ calculation. * @return FloatColumn */ public FloatColumn getB23Esd() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_B[2][3]_esd", "atom_site_anisotrop_B[2][3]_esd", "atom_site_aniso_b_23_su")); } /** * These are the standard uncertainty values (SU) for the standard * form of the B^ij^ anisotropic atomic displacement components (see * aniso_BIJ). Because these values are TYPE measurand, the su values * may in practice be auto generated as part of the B^ij^ calculation. * @return FloatColumn */ public FloatColumn getB23Su() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_B[2][3]_esd", "atom_site_anisotrop_B[2][3]_esd", "atom_site_aniso_b_23_su")); } /** * These are the standard anisotropic atomic displacement components, in * angstroms squared, which appear in the structure factor term: * * T = exp{-1/4 sum~i~ [ sum~j~ (B^ij^ h~i~ h~j~ a*~i~ a*~j~) ] } * * h = the Miller indices * a* = the reciprocal-space cell lengths * * The unique elements of the real symmetric matrix are entered by row. * * The IUCr Commission on Nomenclature recommends against the use of B for * reporting atomic displacement parameters. U, being directly proportional * to B, is preferred . * * Note that U^ij^ = β^ij^/(2 π^2^ a*~i~ a*~j~) = B^ij^/(8 π^2^) . * * Trueblood, K. N. et al. (1996). Acta Crystallogr. A52(5), 770-781. * @return FloatColumn */ public FloatColumn getAnisoB33() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_B[3][3]", "atom_site_anisotrop_B[3][3]", "atom_site_aniso_b_33")); } /** * These are the standard anisotropic atomic displacement components, in * angstroms squared, which appear in the structure factor term: * * T = exp{-1/4 sum~i~ [ sum~j~ (B^ij^ h~i~ h~j~ a*~i~ a*~j~) ] } * * h = the Miller indices * a* = the reciprocal-space cell lengths * * The unique elements of the real symmetric matrix are entered by row. * * The IUCr Commission on Nomenclature recommends against the use of B for * reporting atomic displacement parameters. U, being directly proportional * to B, is preferred . * * Note that U^ij^ = β^ij^/(2 π^2^ a*~i~ a*~j~) = B^ij^/(8 π^2^) . * * Trueblood, K. N. et al. (1996). Acta Crystallogr. A52(5), 770-781. * @return FloatColumn */ public FloatColumn getB33() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_B[3][3]", "atom_site_anisotrop_B[3][3]", "atom_site_aniso_b_33")); } /** * These are the standard uncertainty values (SU) for the standard * form of the B^ij^ anisotropic atomic displacement components (see * aniso_BIJ). Because these values are TYPE measurand, the su values * may in practice be auto generated as part of the B^ij^ calculation. * @return FloatColumn */ public FloatColumn getAnisoB33Esd() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_B[3][3]_esd", "atom_site_anisotrop_B[3][3]_esd", "atom_site_aniso_b_33_su")); } /** * These are the standard uncertainty values (SU) for the standard * form of the B^ij^ anisotropic atomic displacement components (see * aniso_BIJ). Because these values are TYPE measurand, the su values * may in practice be auto generated as part of the B^ij^ calculation. * @return FloatColumn */ public FloatColumn getB33Esd() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_B[3][3]_esd", "atom_site_anisotrop_B[3][3]_esd", "atom_site_aniso_b_33_su")); } /** * These are the standard uncertainty values (SU) for the standard * form of the B^ij^ anisotropic atomic displacement components (see * aniso_BIJ). Because these values are TYPE measurand, the su values * may in practice be auto generated as part of the B^ij^ calculation. * @return FloatColumn */ public FloatColumn getB33Su() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_B[3][3]_esd", "atom_site_anisotrop_B[3][3]_esd", "atom_site_aniso_b_33_su")); } /** * The symmetric anisotropic atomic displacement parameter (ADP) matrix, β, * which appears in a structure factor expression. * * The contribution of the ADPs to the calculation of the structure factor is * given as: * * T = exp(-1 * Sum(Sum(β^ij^ * h~i~ * h~j~, j=1:3), i=1:3)) * * where β^ij^ are the matrix elements, and h~m~ are the Miller indices. * * The ADP matrix β, is related to the ADP matrices U and B, as follows: * * |a~1~* 0 0 | |t^11^ t^12^ t^13^| |a~1~* 0 0 | * β = C * | 0 a~2~* 0 | * |t^12^ t^22^ t^23^| * | 0 a~2~* 0 | * | 0 0 a~3~*| |t^13^ t^23^ t^33^| | 0 0 a~3~*| * * where C is a constant (2 * π^2^ for U, and 0.25 for B), a~i~* is the * length of the respective reciprocal unit cell vector, and t represents * the individual anisotropic values, U^ij^ or B^ij^. * @return FloatColumn */ public FloatColumn getTensorBeta() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_tensor_beta", "atom_site_aniso_matrix_beta")); } /** * The symmetric anisotropic atomic displacement parameter (ADP) matrix, β, * which appears in a structure factor expression. * * The contribution of the ADPs to the calculation of the structure factor is * given as: * * T = exp(-1 * Sum(Sum(β^ij^ * h~i~ * h~j~, j=1:3), i=1:3)) * * where β^ij^ are the matrix elements, and h~m~ are the Miller indices. * * The ADP matrix β, is related to the ADP matrices U and B, as follows: * * |a~1~* 0 0 | |t^11^ t^12^ t^13^| |a~1~* 0 0 | * β = C * | 0 a~2~* 0 | * |t^12^ t^22^ t^23^| * | 0 a~2~* 0 | * | 0 0 a~3~*| |t^13^ t^23^ t^33^| | 0 0 a~3~*| * * where C is a constant (2 * π^2^ for U, and 0.25 for B), a~i~* is the * length of the respective reciprocal unit cell vector, and t represents * the individual anisotropic values, U^ij^ or B^ij^. * @return FloatColumn */ public FloatColumn getMatrixBeta() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_tensor_beta", "atom_site_aniso_matrix_beta")); } /** * Standard uncertainty of _atom_site_aniso.matrix_beta. * @return FloatColumn */ public FloatColumn getTensorBetaSu() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_tensor_beta_su", "atom_site_aniso_matrix_beta_su")); } /** * Standard uncertainty of _atom_site_aniso.matrix_beta. * @return FloatColumn */ public FloatColumn getMatrixBetaSu() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_tensor_beta_su", "atom_site_aniso_matrix_beta_su")); } /** * Ratio of the maximum to minimum eigenvalues of the atomic displacement * ellipsoids. * @return FloatColumn */ public FloatColumn getRatio() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_anisotrop_ratio", "atom_site_aniso_ratio")); } /** * Ratio of the maximum to minimum eigenvalues of the atomic displacement * ellipsoids. * @return FloatColumn */ public FloatColumn getAnisoRatio() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_anisotrop_ratio", "atom_site_aniso_ratio")); } /** * These are the standard anisotropic atomic displacement components, in * angstroms squared, which appear in the structure factor term: * * T = exp{ -2π^2^ sum~i~ [ sum~j~ (U^ij^ h~i~ h~j~ a*~i~ a*~j~) ] } * * h = the Miller indices * a* = the reciprocal-space cell lengths * * The unique elements of the real symmetric matrix are entered by row. * * The IUCr Commission on Nomenclature recommends the use of U for reporting * atomic displacement parameters . * * Note that U^ij^ = β^ij^/(2 π^2^ a*~i~ a*~j~) = B^ij^/(8 π^2^) . * * Trueblood, K. N. et al. (1996). Acta Crystallogr. A52(5), 770-781. * @return FloatColumn */ public FloatColumn getAnisoU11() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_U[1][1]", "atom_site_anisotrop_U[1][1]", "atom_site_aniso_u_11")); } /** * These are the standard anisotropic atomic displacement components, in * angstroms squared, which appear in the structure factor term: * * T = exp{ -2π^2^ sum~i~ [ sum~j~ (U^ij^ h~i~ h~j~ a*~i~ a*~j~) ] } * * h = the Miller indices * a* = the reciprocal-space cell lengths * * The unique elements of the real symmetric matrix are entered by row. * * The IUCr Commission on Nomenclature recommends the use of U for reporting * atomic displacement parameters . * * Note that U^ij^ = β^ij^/(2 π^2^ a*~i~ a*~j~) = B^ij^/(8 π^2^) . * * Trueblood, K. N. et al. (1996). Acta Crystallogr. A52(5), 770-781. * @return FloatColumn */ public FloatColumn getU11() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_U[1][1]", "atom_site_anisotrop_U[1][1]", "atom_site_aniso_u_11")); } /** * These are the standard uncertainty values (SU) for the standard * form of the U^ij^ anisotropic atomic displacement components (see * aniso_UIJ). Because these values are TYPE measurand, the su values * may in practice be auto generated as part of the U^ij^ calculation. * @return FloatColumn */ public FloatColumn getAnisoU11Esd() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_U[1][1]_esd", "atom_site_anisotrop_U[1][1]_esd", "atom_site_aniso_u_11_su")); } /** * These are the standard uncertainty values (SU) for the standard * form of the U^ij^ anisotropic atomic displacement components (see * aniso_UIJ). Because these values are TYPE measurand, the su values * may in practice be auto generated as part of the U^ij^ calculation. * @return FloatColumn */ public FloatColumn getU11Esd() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_U[1][1]_esd", "atom_site_anisotrop_U[1][1]_esd", "atom_site_aniso_u_11_su")); } /** * These are the standard uncertainty values (SU) for the standard * form of the U^ij^ anisotropic atomic displacement components (see * aniso_UIJ). Because these values are TYPE measurand, the su values * may in practice be auto generated as part of the U^ij^ calculation. * @return FloatColumn */ public FloatColumn getU11Su() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_U[1][1]_esd", "atom_site_anisotrop_U[1][1]_esd", "atom_site_aniso_u_11_su")); } /** * These are the standard anisotropic atomic displacement components, in * angstroms squared, which appear in the structure factor term: * * T = exp{ -2π^2^ sum~i~ [ sum~j~ (U^ij^ h~i~ h~j~ a*~i~ a*~j~) ] } * * h = the Miller indices * a* = the reciprocal-space cell lengths * * The unique elements of the real symmetric matrix are entered by row. * * The IUCr Commission on Nomenclature recommends the use of U for reporting * atomic displacement parameters . * * Note that U^ij^ = β^ij^/(2 π^2^ a*~i~ a*~j~) = B^ij^/(8 π^2^) . * * Trueblood, K. N. et al. (1996). Acta Crystallogr. A52(5), 770-781. * @return FloatColumn */ public FloatColumn getAnisoU12() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_U[1][2]", "atom_site_anisotrop_U[1][2]", "atom_site_aniso_u_12")); } /** * These are the standard anisotropic atomic displacement components, in * angstroms squared, which appear in the structure factor term: * * T = exp{ -2π^2^ sum~i~ [ sum~j~ (U^ij^ h~i~ h~j~ a*~i~ a*~j~) ] } * * h = the Miller indices * a* = the reciprocal-space cell lengths * * The unique elements of the real symmetric matrix are entered by row. * * The IUCr Commission on Nomenclature recommends the use of U for reporting * atomic displacement parameters . * * Note that U^ij^ = β^ij^/(2 π^2^ a*~i~ a*~j~) = B^ij^/(8 π^2^) . * * Trueblood, K. N. et al. (1996). Acta Crystallogr. A52(5), 770-781. * @return FloatColumn */ public FloatColumn getU12() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_U[1][2]", "atom_site_anisotrop_U[1][2]", "atom_site_aniso_u_12")); } /** * These are the standard uncertainty values (SU) for the standard * form of the U^ij^ anisotropic atomic displacement components (see * aniso_UIJ). Because these values are TYPE measurand, the su values * may in practice be auto generated as part of the U^ij^ calculation. * @return FloatColumn */ public FloatColumn getAnisoU12Esd() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_U[1][2]_esd", "atom_site_anisotrop_U[1][2]_esd", "atom_site_aniso_u_12_su")); } /** * These are the standard uncertainty values (SU) for the standard * form of the U^ij^ anisotropic atomic displacement components (see * aniso_UIJ). Because these values are TYPE measurand, the su values * may in practice be auto generated as part of the U^ij^ calculation. * @return FloatColumn */ public FloatColumn getU12Esd() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_U[1][2]_esd", "atom_site_anisotrop_U[1][2]_esd", "atom_site_aniso_u_12_su")); } /** * These are the standard uncertainty values (SU) for the standard * form of the U^ij^ anisotropic atomic displacement components (see * aniso_UIJ). Because these values are TYPE measurand, the su values * may in practice be auto generated as part of the U^ij^ calculation. * @return FloatColumn */ public FloatColumn getU12Su() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_U[1][2]_esd", "atom_site_anisotrop_U[1][2]_esd", "atom_site_aniso_u_12_su")); } /** * These are the standard anisotropic atomic displacement components, in * angstroms squared, which appear in the structure factor term: * * T = exp{ -2π^2^ sum~i~ [ sum~j~ (U^ij^ h~i~ h~j~ a*~i~ a*~j~) ] } * * h = the Miller indices * a* = the reciprocal-space cell lengths * * The unique elements of the real symmetric matrix are entered by row. * * The IUCr Commission on Nomenclature recommends the use of U for reporting * atomic displacement parameters . * * Note that U^ij^ = β^ij^/(2 π^2^ a*~i~ a*~j~) = B^ij^/(8 π^2^) . * * Trueblood, K. N. et al. (1996). Acta Crystallogr. A52(5), 770-781. * @return FloatColumn */ public FloatColumn getAnisoU13() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_U[1][3]", "atom_site_anisotrop_U[1][3]", "atom_site_aniso_u_13")); } /** * These are the standard anisotropic atomic displacement components, in * angstroms squared, which appear in the structure factor term: * * T = exp{ -2π^2^ sum~i~ [ sum~j~ (U^ij^ h~i~ h~j~ a*~i~ a*~j~) ] } * * h = the Miller indices * a* = the reciprocal-space cell lengths * * The unique elements of the real symmetric matrix are entered by row. * * The IUCr Commission on Nomenclature recommends the use of U for reporting * atomic displacement parameters . * * Note that U^ij^ = β^ij^/(2 π^2^ a*~i~ a*~j~) = B^ij^/(8 π^2^) . * * Trueblood, K. N. et al. (1996). Acta Crystallogr. A52(5), 770-781. * @return FloatColumn */ public FloatColumn getU13() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_U[1][3]", "atom_site_anisotrop_U[1][3]", "atom_site_aniso_u_13")); } /** * These are the standard uncertainty values (SU) for the standard * form of the U^ij^ anisotropic atomic displacement components (see * aniso_UIJ). Because these values are TYPE measurand, the su values * may in practice be auto generated as part of the U^ij^ calculation. * @return FloatColumn */ public FloatColumn getAnisoU13Esd() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_U[1][3]_esd", "atom_site_anisotrop_U[1][3]_esd", "atom_site_aniso_u_13_su")); } /** * These are the standard uncertainty values (SU) for the standard * form of the U^ij^ anisotropic atomic displacement components (see * aniso_UIJ). Because these values are TYPE measurand, the su values * may in practice be auto generated as part of the U^ij^ calculation. * @return FloatColumn */ public FloatColumn getU13Esd() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_U[1][3]_esd", "atom_site_anisotrop_U[1][3]_esd", "atom_site_aniso_u_13_su")); } /** * These are the standard uncertainty values (SU) for the standard * form of the U^ij^ anisotropic atomic displacement components (see * aniso_UIJ). Because these values are TYPE measurand, the su values * may in practice be auto generated as part of the U^ij^ calculation. * @return FloatColumn */ public FloatColumn getU13Su() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_U[1][3]_esd", "atom_site_anisotrop_U[1][3]_esd", "atom_site_aniso_u_13_su")); } /** * These are the standard anisotropic atomic displacement components, in * angstroms squared, which appear in the structure factor term: * * T = exp{ -2π^2^ sum~i~ [ sum~j~ (U^ij^ h~i~ h~j~ a*~i~ a*~j~) ] } * * h = the Miller indices * a* = the reciprocal-space cell lengths * * The unique elements of the real symmetric matrix are entered by row. * * The IUCr Commission on Nomenclature recommends the use of U for reporting * atomic displacement parameters . * * Note that U^ij^ = β^ij^/(2 π^2^ a*~i~ a*~j~) = B^ij^/(8 π^2^) . * * Trueblood, K. N. et al. (1996). Acta Crystallogr. A52(5), 770-781. * @return FloatColumn */ public FloatColumn getAnisoU22() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_U[2][2]", "atom_site_anisotrop_U[2][2]", "atom_site_aniso_u_22")); } /** * These are the standard anisotropic atomic displacement components, in * angstroms squared, which appear in the structure factor term: * * T = exp{ -2π^2^ sum~i~ [ sum~j~ (U^ij^ h~i~ h~j~ a*~i~ a*~j~) ] } * * h = the Miller indices * a* = the reciprocal-space cell lengths * * The unique elements of the real symmetric matrix are entered by row. * * The IUCr Commission on Nomenclature recommends the use of U for reporting * atomic displacement parameters . * * Note that U^ij^ = β^ij^/(2 π^2^ a*~i~ a*~j~) = B^ij^/(8 π^2^) . * * Trueblood, K. N. et al. (1996). Acta Crystallogr. A52(5), 770-781. * @return FloatColumn */ public FloatColumn getU22() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_U[2][2]", "atom_site_anisotrop_U[2][2]", "atom_site_aniso_u_22")); } /** * These are the standard uncertainty values (SU) for the standard * form of the U^ij^ anisotropic atomic displacement components (see * aniso_UIJ). Because these values are TYPE measurand, the su values * may in practice be auto generated as part of the U^ij^ calculation. * @return FloatColumn */ public FloatColumn getAnisoU22Esd() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_U[2][2]_esd", "atom_site_anisotrop_U[2][2]_esd", "atom_site_aniso_u_22_su")); } /** * These are the standard uncertainty values (SU) for the standard * form of the U^ij^ anisotropic atomic displacement components (see * aniso_UIJ). Because these values are TYPE measurand, the su values * may in practice be auto generated as part of the U^ij^ calculation. * @return FloatColumn */ public FloatColumn getU22Esd() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_U[2][2]_esd", "atom_site_anisotrop_U[2][2]_esd", "atom_site_aniso_u_22_su")); } /** * These are the standard uncertainty values (SU) for the standard * form of the U^ij^ anisotropic atomic displacement components (see * aniso_UIJ). Because these values are TYPE measurand, the su values * may in practice be auto generated as part of the U^ij^ calculation. * @return FloatColumn */ public FloatColumn getU22Su() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_U[2][2]_esd", "atom_site_anisotrop_U[2][2]_esd", "atom_site_aniso_u_22_su")); } /** * These are the standard anisotropic atomic displacement components, in * angstroms squared, which appear in the structure factor term: * * T = exp{ -2π^2^ sum~i~ [ sum~j~ (U^ij^ h~i~ h~j~ a*~i~ a*~j~) ] } * * h = the Miller indices * a* = the reciprocal-space cell lengths * * The unique elements of the real symmetric matrix are entered by row. * * The IUCr Commission on Nomenclature recommends the use of U for reporting * atomic displacement parameters . * * Note that U^ij^ = β^ij^/(2 π^2^ a*~i~ a*~j~) = B^ij^/(8 π^2^) . * * Trueblood, K. N. et al. (1996). Acta Crystallogr. A52(5), 770-781. * @return FloatColumn */ public FloatColumn getAnisoU23() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_U[2][3]", "atom_site_anisotrop_U[2][3]", "atom_site_aniso_u_23")); } /** * These are the standard anisotropic atomic displacement components, in * angstroms squared, which appear in the structure factor term: * * T = exp{ -2π^2^ sum~i~ [ sum~j~ (U^ij^ h~i~ h~j~ a*~i~ a*~j~) ] } * * h = the Miller indices * a* = the reciprocal-space cell lengths * * The unique elements of the real symmetric matrix are entered by row. * * The IUCr Commission on Nomenclature recommends the use of U for reporting * atomic displacement parameters . * * Note that U^ij^ = β^ij^/(2 π^2^ a*~i~ a*~j~) = B^ij^/(8 π^2^) . * * Trueblood, K. N. et al. (1996). Acta Crystallogr. A52(5), 770-781. * @return FloatColumn */ public FloatColumn getU23() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_U[2][3]", "atom_site_anisotrop_U[2][3]", "atom_site_aniso_u_23")); } /** * These are the standard uncertainty values (SU) for the standard * form of the U^ij^ anisotropic atomic displacement components (see * aniso_UIJ). Because these values are TYPE measurand, the su values * may in practice be auto generated as part of the U^ij^ calculation. * @return FloatColumn */ public FloatColumn getAnisoU23Esd() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_U[2][3]_esd", "atom_site_anisotrop_U[2][3]_esd", "atom_site_aniso_u_23_su")); } /** * These are the standard uncertainty values (SU) for the standard * form of the U^ij^ anisotropic atomic displacement components (see * aniso_UIJ). Because these values are TYPE measurand, the su values * may in practice be auto generated as part of the U^ij^ calculation. * @return FloatColumn */ public FloatColumn getU23Esd() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_U[2][3]_esd", "atom_site_anisotrop_U[2][3]_esd", "atom_site_aniso_u_23_su")); } /** * These are the standard uncertainty values (SU) for the standard * form of the U^ij^ anisotropic atomic displacement components (see * aniso_UIJ). Because these values are TYPE measurand, the su values * may in practice be auto generated as part of the U^ij^ calculation. * @return FloatColumn */ public FloatColumn getU23Su() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_U[2][3]_esd", "atom_site_anisotrop_U[2][3]_esd", "atom_site_aniso_u_23_su")); } /** * These are the standard anisotropic atomic displacement components, in * angstroms squared, which appear in the structure factor term: * * T = exp{ -2π^2^ sum~i~ [ sum~j~ (U^ij^ h~i~ h~j~ a*~i~ a*~j~) ] } * * h = the Miller indices * a* = the reciprocal-space cell lengths * * The unique elements of the real symmetric matrix are entered by row. * * The IUCr Commission on Nomenclature recommends the use of U for reporting * atomic displacement parameters . * * Note that U^ij^ = β^ij^/(2 π^2^ a*~i~ a*~j~) = B^ij^/(8 π^2^) . * * Trueblood, K. N. et al. (1996). Acta Crystallogr. A52(5), 770-781. * @return FloatColumn */ public FloatColumn getAnisoU33() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_U[3][3]", "atom_site_anisotrop_U[3][3]", "atom_site_aniso_u_33")); } /** * These are the standard anisotropic atomic displacement components, in * angstroms squared, which appear in the structure factor term: * * T = exp{ -2π^2^ sum~i~ [ sum~j~ (U^ij^ h~i~ h~j~ a*~i~ a*~j~) ] } * * h = the Miller indices * a* = the reciprocal-space cell lengths * * The unique elements of the real symmetric matrix are entered by row. * * The IUCr Commission on Nomenclature recommends the use of U for reporting * atomic displacement parameters . * * Note that U^ij^ = β^ij^/(2 π^2^ a*~i~ a*~j~) = B^ij^/(8 π^2^) . * * Trueblood, K. N. et al. (1996). Acta Crystallogr. A52(5), 770-781. * @return FloatColumn */ public FloatColumn getU33() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_U[3][3]", "atom_site_anisotrop_U[3][3]", "atom_site_aniso_u_33")); } /** * These are the standard uncertainty values (SU) for the standard * form of the U^ij^ anisotropic atomic displacement components (see * aniso_UIJ). Because these values are TYPE measurand, the su values * may in practice be auto generated as part of the U^ij^ calculation. * @return FloatColumn */ public FloatColumn getAnisoU33Esd() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_U[3][3]_esd", "atom_site_anisotrop_U[3][3]_esd", "atom_site_aniso_u_33_su")); } /** * These are the standard uncertainty values (SU) for the standard * form of the U^ij^ anisotropic atomic displacement components (see * aniso_UIJ). Because these values are TYPE measurand, the su values * may in practice be auto generated as part of the U^ij^ calculation. * @return FloatColumn */ public FloatColumn getU33Esd() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_U[3][3]_esd", "atom_site_anisotrop_U[3][3]_esd", "atom_site_aniso_u_33_su")); } /** * These are the standard uncertainty values (SU) for the standard * form of the U^ij^ anisotropic atomic displacement components (see * aniso_UIJ). Because these values are TYPE measurand, the su values * may in practice be auto generated as part of the U^ij^ calculation. * @return FloatColumn */ public FloatColumn getU33Su() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_U[3][3]_esd", "atom_site_anisotrop_U[3][3]_esd", "atom_site_aniso_u_33_su")); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/core/AtomSiteAniso.java000066400000000000000000001107641476632315300315310ustar00rootroot00000000000000package org.rcsb.cif.schema.core; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class AtomSiteAniso extends DelegatingCategory.DelegatingCifCoreCategory { private static final String NAME = "atom_site_aniso"; public AtomSiteAniso(CifCoreBlock parentBlock) { super(NAME, parentBlock); } /** * These are the standard unitless anisotropic atomic displacement components * which appear in the structure factor term: * * T = exp{-1 sum~i~ [ sum~j~ (β^ij^ h~i~ h~j~) ] } * * h = the Miller indices * * The unique elements of the real symmetric matrix are entered by row. * * The IUCr Commission on Nomenclature recommends against the use * of β for reporting atomic displacement parameters; U is preferred . * * Note that U^ij^ = β^ij^/(2 π^2^ a*~i~ a*~j~) = B^ij^/(8 π^2^) . * * Trueblood, K. N. et al. (1996). Acta Crystallogr. A52(5), 770-781. * @return FloatColumn */ public FloatColumn getBeta11() { return new DelegatingFloatColumn(parentBlock.getColumn("atom_site_aniso_beta_11")); } /** * These are the standard uncertainty values (SU) for the standard * form of the β^ij^ anisotropic atomic displacement components (see * aniso_betaIJ). Because these values are TYPE measurand, the su values * may in practice be auto generated as part of the β^ij^ calculation. * @return FloatColumn */ public FloatColumn getBeta11Su() { return new DelegatingFloatColumn(parentBlock.getColumn("atom_site_aniso_beta_11_su")); } /** * These are the standard unitless anisotropic atomic displacement components * which appear in the structure factor term: * * T = exp{-1 sum~i~ [ sum~j~ (β^ij^ h~i~ h~j~) ] } * * h = the Miller indices * * The unique elements of the real symmetric matrix are entered by row. * * The IUCr Commission on Nomenclature recommends against the use * of β for reporting atomic displacement parameters; U is preferred . * * Note that U^ij^ = β^ij^/(2 π^2^ a*~i~ a*~j~) = B^ij^/(8 π^2^) . * * Trueblood, K. N. et al. (1996). Acta Crystallogr. A52(5), 770-781. * @return FloatColumn */ public FloatColumn getBeta12() { return new DelegatingFloatColumn(parentBlock.getColumn("atom_site_aniso_beta_12")); } /** * These are the standard uncertainty values (SU) for the standard * form of the β^ij^ anisotropic atomic displacement components (see * aniso_betaIJ). Because these values are TYPE measurand, the su values * may in practice be auto generated as part of the β^ij^ calculation. * @return FloatColumn */ public FloatColumn getBeta12Su() { return new DelegatingFloatColumn(parentBlock.getColumn("atom_site_aniso_beta_12_su")); } /** * These are the standard unitless anisotropic atomic displacement components * which appear in the structure factor term: * * T = exp{-1 sum~i~ [ sum~j~ (β^ij^ h~i~ h~j~) ] } * * h = the Miller indices * * The unique elements of the real symmetric matrix are entered by row. * * The IUCr Commission on Nomenclature recommends against the use * of β for reporting atomic displacement parameters; U is preferred . * * Note that U^ij^ = β^ij^/(2 π^2^ a*~i~ a*~j~) = B^ij^/(8 π^2^) . * * Trueblood, K. N. et al. (1996). Acta Crystallogr. A52(5), 770-781. * @return FloatColumn */ public FloatColumn getBeta13() { return new DelegatingFloatColumn(parentBlock.getColumn("atom_site_aniso_beta_13")); } /** * These are the standard uncertainty values (SU) for the standard * form of the β^ij^ anisotropic atomic displacement components (see * aniso_betaIJ). Because these values are TYPE measurand, the su values * may in practice be auto generated as part of the β^ij^ calculation. * @return FloatColumn */ public FloatColumn getBeta13Su() { return new DelegatingFloatColumn(parentBlock.getColumn("atom_site_aniso_beta_13_su")); } /** * These are the standard unitless anisotropic atomic displacement components * which appear in the structure factor term: * * T = exp{-1 sum~i~ [ sum~j~ (β^ij^ h~i~ h~j~) ] } * * h = the Miller indices * * The unique elements of the real symmetric matrix are entered by row. * * The IUCr Commission on Nomenclature recommends against the use * of β for reporting atomic displacement parameters; U is preferred . * * Note that U^ij^ = β^ij^/(2 π^2^ a*~i~ a*~j~) = B^ij^/(8 π^2^) . * * Trueblood, K. N. et al. (1996). Acta Crystallogr. A52(5), 770-781. * @return FloatColumn */ public FloatColumn getBeta22() { return new DelegatingFloatColumn(parentBlock.getColumn("atom_site_aniso_beta_22")); } /** * These are the standard uncertainty values (SU) for the standard * form of the β^ij^ anisotropic atomic displacement components (see * aniso_betaIJ). Because these values are TYPE measurand, the su values * may in practice be auto generated as part of the β^ij^ calculation. * @return FloatColumn */ public FloatColumn getBeta22Su() { return new DelegatingFloatColumn(parentBlock.getColumn("atom_site_aniso_beta_22_su")); } /** * These are the standard unitless anisotropic atomic displacement components * which appear in the structure factor term: * * T = exp{-1 sum~i~ [ sum~j~ (β^ij^ h~i~ h~j~) ] } * * h = the Miller indices * * The unique elements of the real symmetric matrix are entered by row. * * The IUCr Commission on Nomenclature recommends against the use * of β for reporting atomic displacement parameters; U is preferred . * * Note that U^ij^ = β^ij^/(2 π^2^ a*~i~ a*~j~) = B^ij^/(8 π^2^) . * * Trueblood, K. N. et al. (1996). Acta Crystallogr. A52(5), 770-781. * @return FloatColumn */ public FloatColumn getBeta23() { return new DelegatingFloatColumn(parentBlock.getColumn("atom_site_aniso_beta_23")); } /** * These are the standard uncertainty values (SU) for the standard * form of the β^ij^ anisotropic atomic displacement components (see * aniso_betaIJ). Because these values are TYPE measurand, the su values * may in practice be auto generated as part of the β^ij^ calculation. * @return FloatColumn */ public FloatColumn getBeta23Su() { return new DelegatingFloatColumn(parentBlock.getColumn("atom_site_aniso_beta_23_su")); } /** * These are the standard unitless anisotropic atomic displacement components * which appear in the structure factor term: * * T = exp{-1 sum~i~ [ sum~j~ (β^ij^ h~i~ h~j~) ] } * * h = the Miller indices * * The unique elements of the real symmetric matrix are entered by row. * * The IUCr Commission on Nomenclature recommends against the use * of β for reporting atomic displacement parameters; U is preferred . * * Note that U^ij^ = β^ij^/(2 π^2^ a*~i~ a*~j~) = B^ij^/(8 π^2^) . * * Trueblood, K. N. et al. (1996). Acta Crystallogr. A52(5), 770-781. * @return FloatColumn */ public FloatColumn getBeta33() { return new DelegatingFloatColumn(parentBlock.getColumn("atom_site_aniso_beta_33")); } /** * These are the standard uncertainty values (SU) for the standard * form of the β^ij^ anisotropic atomic displacement components (see * aniso_betaIJ). Because these values are TYPE measurand, the su values * may in practice be auto generated as part of the β^ij^ calculation. * @return FloatColumn */ public FloatColumn getBeta33Su() { return new DelegatingFloatColumn(parentBlock.getColumn("atom_site_aniso_beta_33_su")); } /** * The symmetric anisotropic atomic displacement matrix B. * @return FloatColumn */ public FloatColumn getMatrixB() { return new DelegatingFloatColumn(parentBlock.getColumn("atom_site_aniso_matrix_b")); } /** * Standard uncertainty of _atom_site_aniso.matrix_B. * @return FloatColumn */ public FloatColumn getMatrixBSu() { return new DelegatingFloatColumn(parentBlock.getColumn("atom_site_aniso_matrix_b_su")); } /** * The symmetric anisotropic atomic displacement matrix U. * @return FloatColumn */ public FloatColumn getMatrixU() { return new DelegatingFloatColumn(parentBlock.getColumn("atom_site_aniso_matrix_u")); } /** * Standard uncertainty of _atom_site_aniso.matrix_U. * @return FloatColumn */ public FloatColumn getMatrixUSu() { return new DelegatingFloatColumn(parentBlock.getColumn("atom_site_aniso_matrix_u_su")); } /** * A symbolic expression that indicates the symmetry-restricted form of the * components of the anisotropic displacement parameters of an atom, where the * tensor components are ordered as A11, A22, A33, A23, A13, A12. * @return StrColumn */ public StrColumn getSymmform() { return new DelegatingStrColumn(parentBlock.getColumn("atom_site_aniso_symmform")); } /** * These are the standard anisotropic atomic displacement components, in * angstroms squared, which appear in the structure factor term: * * T = exp{-1/4 sum~i~ [ sum~j~ (B^ij^ h~i~ h~j~ a*~i~ a*~j~) ] } * * h = the Miller indices * a* = the reciprocal-space cell lengths * * The unique elements of the real symmetric matrix are entered by row. * * The IUCr Commission on Nomenclature recommends against the use of B for * reporting atomic displacement parameters. U, being directly proportional * to B, is preferred . * * Note that U^ij^ = β^ij^/(2 π^2^ a*~i~ a*~j~) = B^ij^/(8 π^2^) . * * Trueblood, K. N. et al. (1996). Acta Crystallogr. A52(5), 770-781. * @return FloatColumn */ public FloatColumn getB11() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_B[1][1]", "atom_site_anisotrop_B[1][1]", "atom_site_aniso_b_11")); } /** * These are the standard uncertainty values (SU) for the standard * form of the B^ij^ anisotropic atomic displacement components (see * aniso_BIJ). Because these values are TYPE measurand, the su values * may in practice be auto generated as part of the B^ij^ calculation. * @return FloatColumn */ public FloatColumn getB11Esd() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_B[1][1]_esd", "atom_site_anisotrop_B[1][1]_esd", "atom_site_aniso_b_11_su")); } /** * These are the standard uncertainty values (SU) for the standard * form of the B^ij^ anisotropic atomic displacement components (see * aniso_BIJ). Because these values are TYPE measurand, the su values * may in practice be auto generated as part of the B^ij^ calculation. * @return FloatColumn */ public FloatColumn getB11Su() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_B[1][1]_esd", "atom_site_anisotrop_B[1][1]_esd", "atom_site_aniso_b_11_su")); } /** * These are the standard anisotropic atomic displacement components, in * angstroms squared, which appear in the structure factor term: * * T = exp{-1/4 sum~i~ [ sum~j~ (B^ij^ h~i~ h~j~ a*~i~ a*~j~) ] } * * h = the Miller indices * a* = the reciprocal-space cell lengths * * The unique elements of the real symmetric matrix are entered by row. * * The IUCr Commission on Nomenclature recommends against the use of B for * reporting atomic displacement parameters. U, being directly proportional * to B, is preferred . * * Note that U^ij^ = β^ij^/(2 π^2^ a*~i~ a*~j~) = B^ij^/(8 π^2^) . * * Trueblood, K. N. et al. (1996). Acta Crystallogr. A52(5), 770-781. * @return FloatColumn */ public FloatColumn getB12() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_B[1][2]", "atom_site_anisotrop_B[1][2]", "atom_site_aniso_b_12")); } /** * These are the standard uncertainty values (SU) for the standard * form of the B^ij^ anisotropic atomic displacement components (see * aniso_BIJ). Because these values are TYPE measurand, the su values * may in practice be auto generated as part of the B^ij^ calculation. * @return FloatColumn */ public FloatColumn getB12Esd() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_B[1][2]_esd", "atom_site_anisotrop_B[1][2]_esd", "atom_site_aniso_b_12_su")); } /** * These are the standard uncertainty values (SU) for the standard * form of the B^ij^ anisotropic atomic displacement components (see * aniso_BIJ). Because these values are TYPE measurand, the su values * may in practice be auto generated as part of the B^ij^ calculation. * @return FloatColumn */ public FloatColumn getB12Su() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_B[1][2]_esd", "atom_site_anisotrop_B[1][2]_esd", "atom_site_aniso_b_12_su")); } /** * These are the standard anisotropic atomic displacement components, in * angstroms squared, which appear in the structure factor term: * * T = exp{-1/4 sum~i~ [ sum~j~ (B^ij^ h~i~ h~j~ a*~i~ a*~j~) ] } * * h = the Miller indices * a* = the reciprocal-space cell lengths * * The unique elements of the real symmetric matrix are entered by row. * * The IUCr Commission on Nomenclature recommends against the use of B for * reporting atomic displacement parameters. U, being directly proportional * to B, is preferred . * * Note that U^ij^ = β^ij^/(2 π^2^ a*~i~ a*~j~) = B^ij^/(8 π^2^) . * * Trueblood, K. N. et al. (1996). Acta Crystallogr. A52(5), 770-781. * @return FloatColumn */ public FloatColumn getB13() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_B[1][3]", "atom_site_anisotrop_B[1][3]", "atom_site_aniso_b_13")); } /** * These are the standard uncertainty values (SU) for the standard * form of the B^ij^ anisotropic atomic displacement components (see * aniso_BIJ). Because these values are TYPE measurand, the su values * may in practice be auto generated as part of the B^ij^ calculation. * @return FloatColumn */ public FloatColumn getB13Esd() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_B[1][3]_esd", "atom_site_anisotrop_B[1][3]_esd", "atom_site_aniso_b_13_su")); } /** * These are the standard uncertainty values (SU) for the standard * form of the B^ij^ anisotropic atomic displacement components (see * aniso_BIJ). Because these values are TYPE measurand, the su values * may in practice be auto generated as part of the B^ij^ calculation. * @return FloatColumn */ public FloatColumn getB13Su() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_B[1][3]_esd", "atom_site_anisotrop_B[1][3]_esd", "atom_site_aniso_b_13_su")); } /** * These are the standard anisotropic atomic displacement components, in * angstroms squared, which appear in the structure factor term: * * T = exp{-1/4 sum~i~ [ sum~j~ (B^ij^ h~i~ h~j~ a*~i~ a*~j~) ] } * * h = the Miller indices * a* = the reciprocal-space cell lengths * * The unique elements of the real symmetric matrix are entered by row. * * The IUCr Commission on Nomenclature recommends against the use of B for * reporting atomic displacement parameters. U, being directly proportional * to B, is preferred . * * Note that U^ij^ = β^ij^/(2 π^2^ a*~i~ a*~j~) = B^ij^/(8 π^2^) . * * Trueblood, K. N. et al. (1996). Acta Crystallogr. A52(5), 770-781. * @return FloatColumn */ public FloatColumn getB22() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_B[2][2]", "atom_site_anisotrop_B[2][2]", "atom_site_aniso_b_22")); } /** * These are the standard uncertainty values (SU) for the standard * form of the B^ij^ anisotropic atomic displacement components (see * aniso_BIJ). Because these values are TYPE measurand, the su values * may in practice be auto generated as part of the B^ij^ calculation. * @return FloatColumn */ public FloatColumn getB22Esd() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_B[2][2]_esd", "atom_site_anisotrop_B[2][2]_esd", "atom_site_aniso_b_22_su")); } /** * These are the standard uncertainty values (SU) for the standard * form of the B^ij^ anisotropic atomic displacement components (see * aniso_BIJ). Because these values are TYPE measurand, the su values * may in practice be auto generated as part of the B^ij^ calculation. * @return FloatColumn */ public FloatColumn getB22Su() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_B[2][2]_esd", "atom_site_anisotrop_B[2][2]_esd", "atom_site_aniso_b_22_su")); } /** * These are the standard anisotropic atomic displacement components, in * angstroms squared, which appear in the structure factor term: * * T = exp{-1/4 sum~i~ [ sum~j~ (B^ij^ h~i~ h~j~ a*~i~ a*~j~) ] } * * h = the Miller indices * a* = the reciprocal-space cell lengths * * The unique elements of the real symmetric matrix are entered by row. * * The IUCr Commission on Nomenclature recommends against the use of B for * reporting atomic displacement parameters. U, being directly proportional * to B, is preferred . * * Note that U^ij^ = β^ij^/(2 π^2^ a*~i~ a*~j~) = B^ij^/(8 π^2^) . * * Trueblood, K. N. et al. (1996). Acta Crystallogr. A52(5), 770-781. * @return FloatColumn */ public FloatColumn getB23() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_B[2][3]", "atom_site_anisotrop_B[2][3]", "atom_site_aniso_b_23")); } /** * These are the standard uncertainty values (SU) for the standard * form of the B^ij^ anisotropic atomic displacement components (see * aniso_BIJ). Because these values are TYPE measurand, the su values * may in practice be auto generated as part of the B^ij^ calculation. * @return FloatColumn */ public FloatColumn getB23Esd() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_B[2][3]_esd", "atom_site_anisotrop_B[2][3]_esd", "atom_site_aniso_b_23_su")); } /** * These are the standard uncertainty values (SU) for the standard * form of the B^ij^ anisotropic atomic displacement components (see * aniso_BIJ). Because these values are TYPE measurand, the su values * may in practice be auto generated as part of the B^ij^ calculation. * @return FloatColumn */ public FloatColumn getB23Su() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_B[2][3]_esd", "atom_site_anisotrop_B[2][3]_esd", "atom_site_aniso_b_23_su")); } /** * These are the standard anisotropic atomic displacement components, in * angstroms squared, which appear in the structure factor term: * * T = exp{-1/4 sum~i~ [ sum~j~ (B^ij^ h~i~ h~j~ a*~i~ a*~j~) ] } * * h = the Miller indices * a* = the reciprocal-space cell lengths * * The unique elements of the real symmetric matrix are entered by row. * * The IUCr Commission on Nomenclature recommends against the use of B for * reporting atomic displacement parameters. U, being directly proportional * to B, is preferred . * * Note that U^ij^ = β^ij^/(2 π^2^ a*~i~ a*~j~) = B^ij^/(8 π^2^) . * * Trueblood, K. N. et al. (1996). Acta Crystallogr. A52(5), 770-781. * @return FloatColumn */ public FloatColumn getB33() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_B[3][3]", "atom_site_anisotrop_B[3][3]", "atom_site_aniso_b_33")); } /** * These are the standard uncertainty values (SU) for the standard * form of the B^ij^ anisotropic atomic displacement components (see * aniso_BIJ). Because these values are TYPE measurand, the su values * may in practice be auto generated as part of the B^ij^ calculation. * @return FloatColumn */ public FloatColumn getB33Esd() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_B[3][3]_esd", "atom_site_anisotrop_B[3][3]_esd", "atom_site_aniso_b_33_su")); } /** * These are the standard uncertainty values (SU) for the standard * form of the B^ij^ anisotropic atomic displacement components (see * aniso_BIJ). Because these values are TYPE measurand, the su values * may in practice be auto generated as part of the B^ij^ calculation. * @return FloatColumn */ public FloatColumn getB33Su() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_B[3][3]_esd", "atom_site_anisotrop_B[3][3]_esd", "atom_site_aniso_b_33_su")); } /** * Anisotropic atomic displacement parameters are usually looped in * a separate list. If this is the case, this code must match the * _atom_site.label of the associated atom in the atom coordinate * list and conform with the same rules described in _atom_site.label. * @return StrColumn */ public StrColumn getId() { return new DelegatingStrColumn(parentBlock.getAliasedColumn("atom_site_anisotrop_id", "atom_site_aniso_label")); } /** * Anisotropic atomic displacement parameters are usually looped in * a separate list. If this is the case, this code must match the * _atom_site.label of the associated atom in the atom coordinate * list and conform with the same rules described in _atom_site.label. * @return StrColumn */ public StrColumn getLabel() { return new DelegatingStrColumn(parentBlock.getAliasedColumn("atom_site_anisotrop_id", "atom_site_aniso_label")); } /** * The symmetric anisotropic atomic displacement parameter (ADP) matrix, β, * which appears in a structure factor expression. * * The contribution of the ADPs to the calculation of the structure factor is * given as: * * T = exp(-1 * Sum(Sum(β^ij^ * h~i~ * h~j~, j=1:3), i=1:3)) * * where β^ij^ are the matrix elements, and h~m~ are the Miller indices. * * The ADP matrix β, is related to the ADP matrices U and B, as follows: * * |a~1~* 0 0 | |t^11^ t^12^ t^13^| |a~1~* 0 0 | * β = C * | 0 a~2~* 0 | * |t^12^ t^22^ t^23^| * | 0 a~2~* 0 | * | 0 0 a~3~*| |t^13^ t^23^ t^33^| | 0 0 a~3~*| * * where C is a constant (2 * π^2^ for U, and 0.25 for B), a~i~* is the * length of the respective reciprocal unit cell vector, and t represents * the individual anisotropic values, U^ij^ or B^ij^. * @return FloatColumn */ public FloatColumn getMatrixBeta() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_tensor_beta", "atom_site_aniso_matrix_beta")); } /** * Standard uncertainty of _atom_site_aniso.matrix_beta. * @return FloatColumn */ public FloatColumn getMatrixBetaSu() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_tensor_beta_su", "atom_site_aniso_matrix_beta_su")); } /** * Ratio of the maximum to minimum eigenvalues of the atomic displacement * ellipsoids. * @return FloatColumn */ public FloatColumn getRatio() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_anisotrop_ratio", "atom_site_aniso_ratio")); } /** * This _atom_type.symbol code links the anisotropic atomic displacement * parameters to the atom type data associated with this site and must match * one of the _atom_type.symbol codes in this list. * @return StrColumn */ public StrColumn getTypeSymbol() { return new DelegatingStrColumn(parentBlock.getAliasedColumn("atom_site_anisotrop_type_symbol", "atom_site_aniso_type_symbol")); } /** * These are the standard anisotropic atomic displacement components, in * angstroms squared, which appear in the structure factor term: * * T = exp{ -2π^2^ sum~i~ [ sum~j~ (U^ij^ h~i~ h~j~ a*~i~ a*~j~) ] } * * h = the Miller indices * a* = the reciprocal-space cell lengths * * The unique elements of the real symmetric matrix are entered by row. * * The IUCr Commission on Nomenclature recommends the use of U for reporting * atomic displacement parameters . * * Note that U^ij^ = β^ij^/(2 π^2^ a*~i~ a*~j~) = B^ij^/(8 π^2^) . * * Trueblood, K. N. et al. (1996). Acta Crystallogr. A52(5), 770-781. * @return FloatColumn */ public FloatColumn getU11() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_U[1][1]", "atom_site_anisotrop_U[1][1]", "atom_site_aniso_u_11")); } /** * These are the standard uncertainty values (SU) for the standard * form of the U^ij^ anisotropic atomic displacement components (see * aniso_UIJ). Because these values are TYPE measurand, the su values * may in practice be auto generated as part of the U^ij^ calculation. * @return FloatColumn */ public FloatColumn getU11Esd() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_U[1][1]_esd", "atom_site_anisotrop_U[1][1]_esd", "atom_site_aniso_u_11_su")); } /** * These are the standard uncertainty values (SU) for the standard * form of the U^ij^ anisotropic atomic displacement components (see * aniso_UIJ). Because these values are TYPE measurand, the su values * may in practice be auto generated as part of the U^ij^ calculation. * @return FloatColumn */ public FloatColumn getU11Su() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_U[1][1]_esd", "atom_site_anisotrop_U[1][1]_esd", "atom_site_aniso_u_11_su")); } /** * These are the standard anisotropic atomic displacement components, in * angstroms squared, which appear in the structure factor term: * * T = exp{ -2π^2^ sum~i~ [ sum~j~ (U^ij^ h~i~ h~j~ a*~i~ a*~j~) ] } * * h = the Miller indices * a* = the reciprocal-space cell lengths * * The unique elements of the real symmetric matrix are entered by row. * * The IUCr Commission on Nomenclature recommends the use of U for reporting * atomic displacement parameters . * * Note that U^ij^ = β^ij^/(2 π^2^ a*~i~ a*~j~) = B^ij^/(8 π^2^) . * * Trueblood, K. N. et al. (1996). Acta Crystallogr. A52(5), 770-781. * @return FloatColumn */ public FloatColumn getU12() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_U[1][2]", "atom_site_anisotrop_U[1][2]", "atom_site_aniso_u_12")); } /** * These are the standard uncertainty values (SU) for the standard * form of the U^ij^ anisotropic atomic displacement components (see * aniso_UIJ). Because these values are TYPE measurand, the su values * may in practice be auto generated as part of the U^ij^ calculation. * @return FloatColumn */ public FloatColumn getU12Esd() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_U[1][2]_esd", "atom_site_anisotrop_U[1][2]_esd", "atom_site_aniso_u_12_su")); } /** * These are the standard uncertainty values (SU) for the standard * form of the U^ij^ anisotropic atomic displacement components (see * aniso_UIJ). Because these values are TYPE measurand, the su values * may in practice be auto generated as part of the U^ij^ calculation. * @return FloatColumn */ public FloatColumn getU12Su() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_U[1][2]_esd", "atom_site_anisotrop_U[1][2]_esd", "atom_site_aniso_u_12_su")); } /** * These are the standard anisotropic atomic displacement components, in * angstroms squared, which appear in the structure factor term: * * T = exp{ -2π^2^ sum~i~ [ sum~j~ (U^ij^ h~i~ h~j~ a*~i~ a*~j~) ] } * * h = the Miller indices * a* = the reciprocal-space cell lengths * * The unique elements of the real symmetric matrix are entered by row. * * The IUCr Commission on Nomenclature recommends the use of U for reporting * atomic displacement parameters . * * Note that U^ij^ = β^ij^/(2 π^2^ a*~i~ a*~j~) = B^ij^/(8 π^2^) . * * Trueblood, K. N. et al. (1996). Acta Crystallogr. A52(5), 770-781. * @return FloatColumn */ public FloatColumn getU13() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_U[1][3]", "atom_site_anisotrop_U[1][3]", "atom_site_aniso_u_13")); } /** * These are the standard uncertainty values (SU) for the standard * form of the U^ij^ anisotropic atomic displacement components (see * aniso_UIJ). Because these values are TYPE measurand, the su values * may in practice be auto generated as part of the U^ij^ calculation. * @return FloatColumn */ public FloatColumn getU13Esd() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_U[1][3]_esd", "atom_site_anisotrop_U[1][3]_esd", "atom_site_aniso_u_13_su")); } /** * These are the standard uncertainty values (SU) for the standard * form of the U^ij^ anisotropic atomic displacement components (see * aniso_UIJ). Because these values are TYPE measurand, the su values * may in practice be auto generated as part of the U^ij^ calculation. * @return FloatColumn */ public FloatColumn getU13Su() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_U[1][3]_esd", "atom_site_anisotrop_U[1][3]_esd", "atom_site_aniso_u_13_su")); } /** * These are the standard anisotropic atomic displacement components, in * angstroms squared, which appear in the structure factor term: * * T = exp{ -2π^2^ sum~i~ [ sum~j~ (U^ij^ h~i~ h~j~ a*~i~ a*~j~) ] } * * h = the Miller indices * a* = the reciprocal-space cell lengths * * The unique elements of the real symmetric matrix are entered by row. * * The IUCr Commission on Nomenclature recommends the use of U for reporting * atomic displacement parameters . * * Note that U^ij^ = β^ij^/(2 π^2^ a*~i~ a*~j~) = B^ij^/(8 π^2^) . * * Trueblood, K. N. et al. (1996). Acta Crystallogr. A52(5), 770-781. * @return FloatColumn */ public FloatColumn getU22() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_U[2][2]", "atom_site_anisotrop_U[2][2]", "atom_site_aniso_u_22")); } /** * These are the standard uncertainty values (SU) for the standard * form of the U^ij^ anisotropic atomic displacement components (see * aniso_UIJ). Because these values are TYPE measurand, the su values * may in practice be auto generated as part of the U^ij^ calculation. * @return FloatColumn */ public FloatColumn getU22Esd() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_U[2][2]_esd", "atom_site_anisotrop_U[2][2]_esd", "atom_site_aniso_u_22_su")); } /** * These are the standard uncertainty values (SU) for the standard * form of the U^ij^ anisotropic atomic displacement components (see * aniso_UIJ). Because these values are TYPE measurand, the su values * may in practice be auto generated as part of the U^ij^ calculation. * @return FloatColumn */ public FloatColumn getU22Su() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_U[2][2]_esd", "atom_site_anisotrop_U[2][2]_esd", "atom_site_aniso_u_22_su")); } /** * These are the standard anisotropic atomic displacement components, in * angstroms squared, which appear in the structure factor term: * * T = exp{ -2π^2^ sum~i~ [ sum~j~ (U^ij^ h~i~ h~j~ a*~i~ a*~j~) ] } * * h = the Miller indices * a* = the reciprocal-space cell lengths * * The unique elements of the real symmetric matrix are entered by row. * * The IUCr Commission on Nomenclature recommends the use of U for reporting * atomic displacement parameters . * * Note that U^ij^ = β^ij^/(2 π^2^ a*~i~ a*~j~) = B^ij^/(8 π^2^) . * * Trueblood, K. N. et al. (1996). Acta Crystallogr. A52(5), 770-781. * @return FloatColumn */ public FloatColumn getU23() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_U[2][3]", "atom_site_anisotrop_U[2][3]", "atom_site_aniso_u_23")); } /** * These are the standard uncertainty values (SU) for the standard * form of the U^ij^ anisotropic atomic displacement components (see * aniso_UIJ). Because these values are TYPE measurand, the su values * may in practice be auto generated as part of the U^ij^ calculation. * @return FloatColumn */ public FloatColumn getU23Esd() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_U[2][3]_esd", "atom_site_anisotrop_U[2][3]_esd", "atom_site_aniso_u_23_su")); } /** * These are the standard uncertainty values (SU) for the standard * form of the U^ij^ anisotropic atomic displacement components (see * aniso_UIJ). Because these values are TYPE measurand, the su values * may in practice be auto generated as part of the U^ij^ calculation. * @return FloatColumn */ public FloatColumn getU23Su() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_U[2][3]_esd", "atom_site_anisotrop_U[2][3]_esd", "atom_site_aniso_u_23_su")); } /** * These are the standard anisotropic atomic displacement components, in * angstroms squared, which appear in the structure factor term: * * T = exp{ -2π^2^ sum~i~ [ sum~j~ (U^ij^ h~i~ h~j~ a*~i~ a*~j~) ] } * * h = the Miller indices * a* = the reciprocal-space cell lengths * * The unique elements of the real symmetric matrix are entered by row. * * The IUCr Commission on Nomenclature recommends the use of U for reporting * atomic displacement parameters . * * Note that U^ij^ = β^ij^/(2 π^2^ a*~i~ a*~j~) = B^ij^/(8 π^2^) . * * Trueblood, K. N. et al. (1996). Acta Crystallogr. A52(5), 770-781. * @return FloatColumn */ public FloatColumn getU33() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_U[3][3]", "atom_site_anisotrop_U[3][3]", "atom_site_aniso_u_33")); } /** * These are the standard uncertainty values (SU) for the standard * form of the U^ij^ anisotropic atomic displacement components (see * aniso_UIJ). Because these values are TYPE measurand, the su values * may in practice be auto generated as part of the U^ij^ calculation. * @return FloatColumn */ public FloatColumn getU33Esd() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_U[3][3]_esd", "atom_site_anisotrop_U[3][3]_esd", "atom_site_aniso_u_33_su")); } /** * These are the standard uncertainty values (SU) for the standard * form of the U^ij^ anisotropic atomic displacement components (see * aniso_UIJ). Because these values are TYPE measurand, the su values * may in practice be auto generated as part of the U^ij^ calculation. * @return FloatColumn */ public FloatColumn getU33Su() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_U[3][3]_esd", "atom_site_anisotrop_U[3][3]_esd", "atom_site_aniso_u_33_su")); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/core/AtomSiteAnisotrop.java000066400000000000000000000464241476632315300324370ustar00rootroot00000000000000package org.rcsb.cif.schema.core; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class AtomSiteAnisotrop extends DelegatingCategory.DelegatingCifCoreCategory { private static final String NAME = "atom_site_anisotrop"; public AtomSiteAnisotrop(CifCoreBlock parentBlock) { super(NAME, parentBlock); } /** * These are the standard anisotropic atomic displacement components, in * angstroms squared, which appear in the structure factor term: * * T = exp{-1/4 sum~i~ [ sum~j~ (B^ij^ h~i~ h~j~ a*~i~ a*~j~) ] } * * h = the Miller indices * a* = the reciprocal-space cell lengths * * The unique elements of the real symmetric matrix are entered by row. * * The IUCr Commission on Nomenclature recommends against the use of B for * reporting atomic displacement parameters. U, being directly proportional * to B, is preferred . * * Note that U^ij^ = β^ij^/(2 π^2^ a*~i~ a*~j~) = B^ij^/(8 π^2^) . * * Trueblood, K. N. et al. (1996). Acta Crystallogr. A52(5), 770-781. * @return FloatColumn */ public FloatColumn getB11() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_B[1][1]", "atom_site_anisotrop_B[1][1]", "atom_site_aniso_b_11")); } /** * These are the standard uncertainty values (SU) for the standard * form of the B^ij^ anisotropic atomic displacement components (see * aniso_BIJ). Because these values are TYPE measurand, the su values * may in practice be auto generated as part of the B^ij^ calculation. * @return FloatColumn */ public FloatColumn getB11Esd() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_B[1][1]_esd", "atom_site_anisotrop_B[1][1]_esd", "atom_site_aniso_b_11_su")); } /** * These are the standard anisotropic atomic displacement components, in * angstroms squared, which appear in the structure factor term: * * T = exp{-1/4 sum~i~ [ sum~j~ (B^ij^ h~i~ h~j~ a*~i~ a*~j~) ] } * * h = the Miller indices * a* = the reciprocal-space cell lengths * * The unique elements of the real symmetric matrix are entered by row. * * The IUCr Commission on Nomenclature recommends against the use of B for * reporting atomic displacement parameters. U, being directly proportional * to B, is preferred . * * Note that U^ij^ = β^ij^/(2 π^2^ a*~i~ a*~j~) = B^ij^/(8 π^2^) . * * Trueblood, K. N. et al. (1996). Acta Crystallogr. A52(5), 770-781. * @return FloatColumn */ public FloatColumn getB12() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_B[1][2]", "atom_site_anisotrop_B[1][2]", "atom_site_aniso_b_12")); } /** * These are the standard uncertainty values (SU) for the standard * form of the B^ij^ anisotropic atomic displacement components (see * aniso_BIJ). Because these values are TYPE measurand, the su values * may in practice be auto generated as part of the B^ij^ calculation. * @return FloatColumn */ public FloatColumn getB12Esd() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_B[1][2]_esd", "atom_site_anisotrop_B[1][2]_esd", "atom_site_aniso_b_12_su")); } /** * These are the standard anisotropic atomic displacement components, in * angstroms squared, which appear in the structure factor term: * * T = exp{-1/4 sum~i~ [ sum~j~ (B^ij^ h~i~ h~j~ a*~i~ a*~j~) ] } * * h = the Miller indices * a* = the reciprocal-space cell lengths * * The unique elements of the real symmetric matrix are entered by row. * * The IUCr Commission on Nomenclature recommends against the use of B for * reporting atomic displacement parameters. U, being directly proportional * to B, is preferred . * * Note that U^ij^ = β^ij^/(2 π^2^ a*~i~ a*~j~) = B^ij^/(8 π^2^) . * * Trueblood, K. N. et al. (1996). Acta Crystallogr. A52(5), 770-781. * @return FloatColumn */ public FloatColumn getB13() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_B[1][3]", "atom_site_anisotrop_B[1][3]", "atom_site_aniso_b_13")); } /** * These are the standard uncertainty values (SU) for the standard * form of the B^ij^ anisotropic atomic displacement components (see * aniso_BIJ). Because these values are TYPE measurand, the su values * may in practice be auto generated as part of the B^ij^ calculation. * @return FloatColumn */ public FloatColumn getB13Esd() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_B[1][3]_esd", "atom_site_anisotrop_B[1][3]_esd", "atom_site_aniso_b_13_su")); } /** * These are the standard anisotropic atomic displacement components, in * angstroms squared, which appear in the structure factor term: * * T = exp{-1/4 sum~i~ [ sum~j~ (B^ij^ h~i~ h~j~ a*~i~ a*~j~) ] } * * h = the Miller indices * a* = the reciprocal-space cell lengths * * The unique elements of the real symmetric matrix are entered by row. * * The IUCr Commission on Nomenclature recommends against the use of B for * reporting atomic displacement parameters. U, being directly proportional * to B, is preferred . * * Note that U^ij^ = β^ij^/(2 π^2^ a*~i~ a*~j~) = B^ij^/(8 π^2^) . * * Trueblood, K. N. et al. (1996). Acta Crystallogr. A52(5), 770-781. * @return FloatColumn */ public FloatColumn getB22() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_B[2][2]", "atom_site_anisotrop_B[2][2]", "atom_site_aniso_b_22")); } /** * These are the standard uncertainty values (SU) for the standard * form of the B^ij^ anisotropic atomic displacement components (see * aniso_BIJ). Because these values are TYPE measurand, the su values * may in practice be auto generated as part of the B^ij^ calculation. * @return FloatColumn */ public FloatColumn getB22Esd() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_B[2][2]_esd", "atom_site_anisotrop_B[2][2]_esd", "atom_site_aniso_b_22_su")); } /** * These are the standard anisotropic atomic displacement components, in * angstroms squared, which appear in the structure factor term: * * T = exp{-1/4 sum~i~ [ sum~j~ (B^ij^ h~i~ h~j~ a*~i~ a*~j~) ] } * * h = the Miller indices * a* = the reciprocal-space cell lengths * * The unique elements of the real symmetric matrix are entered by row. * * The IUCr Commission on Nomenclature recommends against the use of B for * reporting atomic displacement parameters. U, being directly proportional * to B, is preferred . * * Note that U^ij^ = β^ij^/(2 π^2^ a*~i~ a*~j~) = B^ij^/(8 π^2^) . * * Trueblood, K. N. et al. (1996). Acta Crystallogr. A52(5), 770-781. * @return FloatColumn */ public FloatColumn getB23() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_B[2][3]", "atom_site_anisotrop_B[2][3]", "atom_site_aniso_b_23")); } /** * These are the standard uncertainty values (SU) for the standard * form of the B^ij^ anisotropic atomic displacement components (see * aniso_BIJ). Because these values are TYPE measurand, the su values * may in practice be auto generated as part of the B^ij^ calculation. * @return FloatColumn */ public FloatColumn getB23Esd() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_B[2][3]_esd", "atom_site_anisotrop_B[2][3]_esd", "atom_site_aniso_b_23_su")); } /** * These are the standard anisotropic atomic displacement components, in * angstroms squared, which appear in the structure factor term: * * T = exp{-1/4 sum~i~ [ sum~j~ (B^ij^ h~i~ h~j~ a*~i~ a*~j~) ] } * * h = the Miller indices * a* = the reciprocal-space cell lengths * * The unique elements of the real symmetric matrix are entered by row. * * The IUCr Commission on Nomenclature recommends against the use of B for * reporting atomic displacement parameters. U, being directly proportional * to B, is preferred . * * Note that U^ij^ = β^ij^/(2 π^2^ a*~i~ a*~j~) = B^ij^/(8 π^2^) . * * Trueblood, K. N. et al. (1996). Acta Crystallogr. A52(5), 770-781. * @return FloatColumn */ public FloatColumn getB33() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_B[3][3]", "atom_site_anisotrop_B[3][3]", "atom_site_aniso_b_33")); } /** * These are the standard uncertainty values (SU) for the standard * form of the B^ij^ anisotropic atomic displacement components (see * aniso_BIJ). Because these values are TYPE measurand, the su values * may in practice be auto generated as part of the B^ij^ calculation. * @return FloatColumn */ public FloatColumn getB33Esd() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_B[3][3]_esd", "atom_site_anisotrop_B[3][3]_esd", "atom_site_aniso_b_33_su")); } /** * Anisotropic atomic displacement parameters are usually looped in * a separate list. If this is the case, this code must match the * _atom_site.label of the associated atom in the atom coordinate * list and conform with the same rules described in _atom_site.label. * @return StrColumn */ public StrColumn getId() { return new DelegatingStrColumn(parentBlock.getAliasedColumn("atom_site_anisotrop_id", "atom_site_aniso_label")); } /** * Ratio of the maximum to minimum eigenvalues of the atomic displacement * ellipsoids. * @return FloatColumn */ public FloatColumn getRatio() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_anisotrop_ratio", "atom_site_aniso_ratio")); } /** * This _atom_type.symbol code links the anisotropic atomic displacement * parameters to the atom type data associated with this site and must match * one of the _atom_type.symbol codes in this list. * @return StrColumn */ public StrColumn getTypeSymbol() { return new DelegatingStrColumn(parentBlock.getAliasedColumn("atom_site_anisotrop_type_symbol", "atom_site_aniso_type_symbol")); } /** * These are the standard anisotropic atomic displacement components, in * angstroms squared, which appear in the structure factor term: * * T = exp{ -2π^2^ sum~i~ [ sum~j~ (U^ij^ h~i~ h~j~ a*~i~ a*~j~) ] } * * h = the Miller indices * a* = the reciprocal-space cell lengths * * The unique elements of the real symmetric matrix are entered by row. * * The IUCr Commission on Nomenclature recommends the use of U for reporting * atomic displacement parameters . * * Note that U^ij^ = β^ij^/(2 π^2^ a*~i~ a*~j~) = B^ij^/(8 π^2^) . * * Trueblood, K. N. et al. (1996). Acta Crystallogr. A52(5), 770-781. * @return FloatColumn */ public FloatColumn getU11() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_U[1][1]", "atom_site_anisotrop_U[1][1]", "atom_site_aniso_u_11")); } /** * These are the standard uncertainty values (SU) for the standard * form of the U^ij^ anisotropic atomic displacement components (see * aniso_UIJ). Because these values are TYPE measurand, the su values * may in practice be auto generated as part of the U^ij^ calculation. * @return FloatColumn */ public FloatColumn getU11Esd() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_U[1][1]_esd", "atom_site_anisotrop_U[1][1]_esd", "atom_site_aniso_u_11_su")); } /** * These are the standard anisotropic atomic displacement components, in * angstroms squared, which appear in the structure factor term: * * T = exp{ -2π^2^ sum~i~ [ sum~j~ (U^ij^ h~i~ h~j~ a*~i~ a*~j~) ] } * * h = the Miller indices * a* = the reciprocal-space cell lengths * * The unique elements of the real symmetric matrix are entered by row. * * The IUCr Commission on Nomenclature recommends the use of U for reporting * atomic displacement parameters . * * Note that U^ij^ = β^ij^/(2 π^2^ a*~i~ a*~j~) = B^ij^/(8 π^2^) . * * Trueblood, K. N. et al. (1996). Acta Crystallogr. A52(5), 770-781. * @return FloatColumn */ public FloatColumn getU12() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_U[1][2]", "atom_site_anisotrop_U[1][2]", "atom_site_aniso_u_12")); } /** * These are the standard uncertainty values (SU) for the standard * form of the U^ij^ anisotropic atomic displacement components (see * aniso_UIJ). Because these values are TYPE measurand, the su values * may in practice be auto generated as part of the U^ij^ calculation. * @return FloatColumn */ public FloatColumn getU12Esd() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_U[1][2]_esd", "atom_site_anisotrop_U[1][2]_esd", "atom_site_aniso_u_12_su")); } /** * These are the standard anisotropic atomic displacement components, in * angstroms squared, which appear in the structure factor term: * * T = exp{ -2π^2^ sum~i~ [ sum~j~ (U^ij^ h~i~ h~j~ a*~i~ a*~j~) ] } * * h = the Miller indices * a* = the reciprocal-space cell lengths * * The unique elements of the real symmetric matrix are entered by row. * * The IUCr Commission on Nomenclature recommends the use of U for reporting * atomic displacement parameters . * * Note that U^ij^ = β^ij^/(2 π^2^ a*~i~ a*~j~) = B^ij^/(8 π^2^) . * * Trueblood, K. N. et al. (1996). Acta Crystallogr. A52(5), 770-781. * @return FloatColumn */ public FloatColumn getU13() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_U[1][3]", "atom_site_anisotrop_U[1][3]", "atom_site_aniso_u_13")); } /** * These are the standard uncertainty values (SU) for the standard * form of the U^ij^ anisotropic atomic displacement components (see * aniso_UIJ). Because these values are TYPE measurand, the su values * may in practice be auto generated as part of the U^ij^ calculation. * @return FloatColumn */ public FloatColumn getU13Esd() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_U[1][3]_esd", "atom_site_anisotrop_U[1][3]_esd", "atom_site_aniso_u_13_su")); } /** * These are the standard anisotropic atomic displacement components, in * angstroms squared, which appear in the structure factor term: * * T = exp{ -2π^2^ sum~i~ [ sum~j~ (U^ij^ h~i~ h~j~ a*~i~ a*~j~) ] } * * h = the Miller indices * a* = the reciprocal-space cell lengths * * The unique elements of the real symmetric matrix are entered by row. * * The IUCr Commission on Nomenclature recommends the use of U for reporting * atomic displacement parameters . * * Note that U^ij^ = β^ij^/(2 π^2^ a*~i~ a*~j~) = B^ij^/(8 π^2^) . * * Trueblood, K. N. et al. (1996). Acta Crystallogr. A52(5), 770-781. * @return FloatColumn */ public FloatColumn getU22() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_U[2][2]", "atom_site_anisotrop_U[2][2]", "atom_site_aniso_u_22")); } /** * These are the standard uncertainty values (SU) for the standard * form of the U^ij^ anisotropic atomic displacement components (see * aniso_UIJ). Because these values are TYPE measurand, the su values * may in practice be auto generated as part of the U^ij^ calculation. * @return FloatColumn */ public FloatColumn getU22Esd() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_U[2][2]_esd", "atom_site_anisotrop_U[2][2]_esd", "atom_site_aniso_u_22_su")); } /** * These are the standard anisotropic atomic displacement components, in * angstroms squared, which appear in the structure factor term: * * T = exp{ -2π^2^ sum~i~ [ sum~j~ (U^ij^ h~i~ h~j~ a*~i~ a*~j~) ] } * * h = the Miller indices * a* = the reciprocal-space cell lengths * * The unique elements of the real symmetric matrix are entered by row. * * The IUCr Commission on Nomenclature recommends the use of U for reporting * atomic displacement parameters . * * Note that U^ij^ = β^ij^/(2 π^2^ a*~i~ a*~j~) = B^ij^/(8 π^2^) . * * Trueblood, K. N. et al. (1996). Acta Crystallogr. A52(5), 770-781. * @return FloatColumn */ public FloatColumn getU23() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_U[2][3]", "atom_site_anisotrop_U[2][3]", "atom_site_aniso_u_23")); } /** * These are the standard uncertainty values (SU) for the standard * form of the U^ij^ anisotropic atomic displacement components (see * aniso_UIJ). Because these values are TYPE measurand, the su values * may in practice be auto generated as part of the U^ij^ calculation. * @return FloatColumn */ public FloatColumn getU23Esd() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_U[2][3]_esd", "atom_site_anisotrop_U[2][3]_esd", "atom_site_aniso_u_23_su")); } /** * These are the standard anisotropic atomic displacement components, in * angstroms squared, which appear in the structure factor term: * * T = exp{ -2π^2^ sum~i~ [ sum~j~ (U^ij^ h~i~ h~j~ a*~i~ a*~j~) ] } * * h = the Miller indices * a* = the reciprocal-space cell lengths * * The unique elements of the real symmetric matrix are entered by row. * * The IUCr Commission on Nomenclature recommends the use of U for reporting * atomic displacement parameters . * * Note that U^ij^ = β^ij^/(2 π^2^ a*~i~ a*~j~) = B^ij^/(8 π^2^) . * * Trueblood, K. N. et al. (1996). Acta Crystallogr. A52(5), 770-781. * @return FloatColumn */ public FloatColumn getU33() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_U[3][3]", "atom_site_anisotrop_U[3][3]", "atom_site_aniso_u_33")); } /** * These are the standard uncertainty values (SU) for the standard * form of the U^ij^ anisotropic atomic displacement components (see * aniso_UIJ). Because these values are TYPE measurand, the su values * may in practice be auto generated as part of the U^ij^ calculation. * @return FloatColumn */ public FloatColumn getU33Esd() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_U[3][3]_esd", "atom_site_anisotrop_U[3][3]_esd", "atom_site_aniso_u_33_su")); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/core/AtomSites.java000066400000000000000000001032261476632315300307150ustar00rootroot00000000000000package org.rcsb.cif.schema.core; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class AtomSites extends DelegatingCategory.DelegatingCifCoreCategory { private static final String NAME = "atom_sites"; public AtomSites(CifCoreBlock parentBlock) { super(NAME, parentBlock); } /** * Codes which identify the methods used to locate the initial * atom sites. The *_primary code identifies how the first * atom sites were determined; the *_secondary code identifies * how the remaining non-hydrogen sites were located; and the * *_hydrogens code identifies how the hydrogen sites were located. * * Ref: Sheldrick, G. M., Hauptman, H. A., Weeks, C. M., * Miller, R. and Usón, I. (2001). Ab initio phasing. * In International Tables for Crystallography, * Vol. F. Crystallography of biological macromolecules, * edited by M. G. Rossmann and E. Arnold, ch. 16.1. * Dordrecht: Kluwer Academic Publishers. * @return StrColumn */ public StrColumn getSolutionHydrogens() { return new DelegatingStrColumn(parentBlock.getColumn("atom_sites_solution_hydrogens")); } /** * Codes which identify the methods used to locate the initial * atom sites. The *_primary code identifies how the first * atom sites were determined; the *_secondary code identifies * how the remaining non-hydrogen sites were located; and the * *_hydrogens code identifies how the hydrogen sites were located. * * Ref: Sheldrick, G. M., Hauptman, H. A., Weeks, C. M., * Miller, R. and Usón, I. (2001). Ab initio phasing. * In International Tables for Crystallography, * Vol. F. Crystallography of biological macromolecules, * edited by M. G. Rossmann and E. Arnold, ch. 16.1. * Dordrecht: Kluwer Academic Publishers. * @return StrColumn */ public StrColumn getSolutionPrimary() { return new DelegatingStrColumn(parentBlock.getColumn("atom_sites_solution_primary")); } /** * Codes which identify the methods used to locate the initial * atom sites. The *_primary code identifies how the first * atom sites were determined; the *_secondary code identifies * how the remaining non-hydrogen sites were located; and the * *_hydrogens code identifies how the hydrogen sites were located. * * Ref: Sheldrick, G. M., Hauptman, H. A., Weeks, C. M., * Miller, R. and Usón, I. (2001). Ab initio phasing. * In International Tables for Crystallography, * Vol. F. Crystallography of biological macromolecules, * edited by M. G. Rossmann and E. Arnold, ch. 16.1. * Dordrecht: Kluwer Academic Publishers. * @return StrColumn */ public StrColumn getSolutionSecondary() { return new DelegatingStrColumn(parentBlock.getColumn("atom_sites_solution_secondary")); } /** * Information about atomic coordinates not coded elsewhere in the CIF. * @return StrColumn */ public StrColumn getSpecialDetails() { return new DelegatingStrColumn(parentBlock.getColumn("atom_sites_special_details")); } /** * Description of the relative alignment of the crystal cell axes to the * Cartesian orthogonal axes as applied in the transformation matrix * _atom_sites_Cartn_transform.matrix. * @return StrColumn */ public StrColumn getCartnTransformAxes() { return new DelegatingStrColumn(parentBlock.getAliasedColumn("atom_sites_Cartn_transform_axes", "atom_sites_cartn_transform_axes")); } /** * Description of the relative alignment of the crystal cell axes to the * Cartesian orthogonal axes as applied in the transformation matrix * _atom_sites_Cartn_transform.matrix. * @return StrColumn */ public StrColumn getAxes() { return new DelegatingStrColumn(parentBlock.getAliasedColumn("atom_sites_Cartn_transform_axes", "atom_sites_cartn_transform_axes")); } /** * Matrix used to transform fractional coordinates in the ATOM_SITE category * to Cartesian coordinates. The axial alignments of this transformation are * described in _atom_sites_Cartn_transform.axes. The 3x1 translation is * defined in _atom_sites_Cartn_transform.vector. * * x' |11 12 13| x | 1 | * ( y' )Cartesian = mat|21 22 23| * ( y )fractional + vec| 2 | * z' |31 32 33| z | 3 | * * The default transformation matrix uses Rollet's axial assignments with * cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and * b in plane YZ. * @return FloatColumn */ public FloatColumn getCartnTransfMatrix11() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_sites_Cartn_transf_matrix[1][1]", "atom_sites_cartn_transform_mat_11")); } /** * Matrix used to transform fractional coordinates in the ATOM_SITE category * to Cartesian coordinates. The axial alignments of this transformation are * described in _atom_sites_Cartn_transform.axes. The 3x1 translation is * defined in _atom_sites_Cartn_transform.vector. * * x' |11 12 13| x | 1 | * ( y' )Cartesian = mat|21 22 23| * ( y )fractional + vec| 2 | * z' |31 32 33| z | 3 | * * The default transformation matrix uses Rollet's axial assignments with * cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and * b in plane YZ. * @return FloatColumn */ public FloatColumn getMat11() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_sites_Cartn_transf_matrix[1][1]", "atom_sites_cartn_transform_mat_11")); } /** * Matrix used to transform fractional coordinates in the ATOM_SITE category * to Cartesian coordinates. The axial alignments of this transformation are * described in _atom_sites_Cartn_transform.axes. The 3x1 translation is * defined in _atom_sites_Cartn_transform.vector. * * x' |11 12 13| x | 1 | * ( y' )Cartesian = mat|21 22 23| * ( y )fractional + vec| 2 | * z' |31 32 33| z | 3 | * * The default transformation matrix uses Rollet's axial assignments with * cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and * b in plane YZ. * @return FloatColumn */ public FloatColumn getCartnTransfMatrix12() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_sites_Cartn_transf_matrix[1][2]", "atom_sites_cartn_transform_mat_12")); } /** * Matrix used to transform fractional coordinates in the ATOM_SITE category * to Cartesian coordinates. The axial alignments of this transformation are * described in _atom_sites_Cartn_transform.axes. The 3x1 translation is * defined in _atom_sites_Cartn_transform.vector. * * x' |11 12 13| x | 1 | * ( y' )Cartesian = mat|21 22 23| * ( y )fractional + vec| 2 | * z' |31 32 33| z | 3 | * * The default transformation matrix uses Rollet's axial assignments with * cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and * b in plane YZ. * @return FloatColumn */ public FloatColumn getMat12() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_sites_Cartn_transf_matrix[1][2]", "atom_sites_cartn_transform_mat_12")); } /** * Matrix used to transform fractional coordinates in the ATOM_SITE category * to Cartesian coordinates. The axial alignments of this transformation are * described in _atom_sites_Cartn_transform.axes. The 3x1 translation is * defined in _atom_sites_Cartn_transform.vector. * * x' |11 12 13| x | 1 | * ( y' )Cartesian = mat|21 22 23| * ( y )fractional + vec| 2 | * z' |31 32 33| z | 3 | * * The default transformation matrix uses Rollet's axial assignments with * cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and * b in plane YZ. * @return FloatColumn */ public FloatColumn getCartnTransfMatrix13() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_sites_Cartn_transf_matrix[1][3]", "atom_sites_cartn_transform_mat_13")); } /** * Matrix used to transform fractional coordinates in the ATOM_SITE category * to Cartesian coordinates. The axial alignments of this transformation are * described in _atom_sites_Cartn_transform.axes. The 3x1 translation is * defined in _atom_sites_Cartn_transform.vector. * * x' |11 12 13| x | 1 | * ( y' )Cartesian = mat|21 22 23| * ( y )fractional + vec| 2 | * z' |31 32 33| z | 3 | * * The default transformation matrix uses Rollet's axial assignments with * cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and * b in plane YZ. * @return FloatColumn */ public FloatColumn getMat13() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_sites_Cartn_transf_matrix[1][3]", "atom_sites_cartn_transform_mat_13")); } /** * Matrix used to transform fractional coordinates in the ATOM_SITE category * to Cartesian coordinates. The axial alignments of this transformation are * described in _atom_sites_Cartn_transform.axes. The 3x1 translation is * defined in _atom_sites_Cartn_transform.vector. * * x' |11 12 13| x | 1 | * ( y' )Cartesian = mat|21 22 23| * ( y )fractional + vec| 2 | * z' |31 32 33| z | 3 | * * The default transformation matrix uses Rollet's axial assignments with * cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and * b in plane YZ. * @return FloatColumn */ public FloatColumn getCartnTransfMatrix21() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_sites_Cartn_transf_matrix[2][1]", "atom_sites_cartn_transform_mat_21")); } /** * Matrix used to transform fractional coordinates in the ATOM_SITE category * to Cartesian coordinates. The axial alignments of this transformation are * described in _atom_sites_Cartn_transform.axes. The 3x1 translation is * defined in _atom_sites_Cartn_transform.vector. * * x' |11 12 13| x | 1 | * ( y' )Cartesian = mat|21 22 23| * ( y )fractional + vec| 2 | * z' |31 32 33| z | 3 | * * The default transformation matrix uses Rollet's axial assignments with * cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and * b in plane YZ. * @return FloatColumn */ public FloatColumn getMat21() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_sites_Cartn_transf_matrix[2][1]", "atom_sites_cartn_transform_mat_21")); } /** * Matrix used to transform fractional coordinates in the ATOM_SITE category * to Cartesian coordinates. The axial alignments of this transformation are * described in _atom_sites_Cartn_transform.axes. The 3x1 translation is * defined in _atom_sites_Cartn_transform.vector. * * x' |11 12 13| x | 1 | * ( y' )Cartesian = mat|21 22 23| * ( y )fractional + vec| 2 | * z' |31 32 33| z | 3 | * * The default transformation matrix uses Rollet's axial assignments with * cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and * b in plane YZ. * @return FloatColumn */ public FloatColumn getCartnTransfMatrix22() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_sites_Cartn_transf_matrix[2][2]", "atom_sites_cartn_transform_mat_22")); } /** * Matrix used to transform fractional coordinates in the ATOM_SITE category * to Cartesian coordinates. The axial alignments of this transformation are * described in _atom_sites_Cartn_transform.axes. The 3x1 translation is * defined in _atom_sites_Cartn_transform.vector. * * x' |11 12 13| x | 1 | * ( y' )Cartesian = mat|21 22 23| * ( y )fractional + vec| 2 | * z' |31 32 33| z | 3 | * * The default transformation matrix uses Rollet's axial assignments with * cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and * b in plane YZ. * @return FloatColumn */ public FloatColumn getMat22() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_sites_Cartn_transf_matrix[2][2]", "atom_sites_cartn_transform_mat_22")); } /** * Matrix used to transform fractional coordinates in the ATOM_SITE category * to Cartesian coordinates. The axial alignments of this transformation are * described in _atom_sites_Cartn_transform.axes. The 3x1 translation is * defined in _atom_sites_Cartn_transform.vector. * * x' |11 12 13| x | 1 | * ( y' )Cartesian = mat|21 22 23| * ( y )fractional + vec| 2 | * z' |31 32 33| z | 3 | * * The default transformation matrix uses Rollet's axial assignments with * cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and * b in plane YZ. * @return FloatColumn */ public FloatColumn getCartnTransfMatrix23() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_sites_Cartn_transf_matrix[2][3]", "atom_sites_cartn_transform_mat_23")); } /** * Matrix used to transform fractional coordinates in the ATOM_SITE category * to Cartesian coordinates. The axial alignments of this transformation are * described in _atom_sites_Cartn_transform.axes. The 3x1 translation is * defined in _atom_sites_Cartn_transform.vector. * * x' |11 12 13| x | 1 | * ( y' )Cartesian = mat|21 22 23| * ( y )fractional + vec| 2 | * z' |31 32 33| z | 3 | * * The default transformation matrix uses Rollet's axial assignments with * cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and * b in plane YZ. * @return FloatColumn */ public FloatColumn getMat23() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_sites_Cartn_transf_matrix[2][3]", "atom_sites_cartn_transform_mat_23")); } /** * Matrix used to transform fractional coordinates in the ATOM_SITE category * to Cartesian coordinates. The axial alignments of this transformation are * described in _atom_sites_Cartn_transform.axes. The 3x1 translation is * defined in _atom_sites_Cartn_transform.vector. * * x' |11 12 13| x | 1 | * ( y' )Cartesian = mat|21 22 23| * ( y )fractional + vec| 2 | * z' |31 32 33| z | 3 | * * The default transformation matrix uses Rollet's axial assignments with * cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and * b in plane YZ. * @return FloatColumn */ public FloatColumn getCartnTransfMatrix31() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_sites_Cartn_transf_matrix[3][1]", "atom_sites_cartn_transform_mat_31")); } /** * Matrix used to transform fractional coordinates in the ATOM_SITE category * to Cartesian coordinates. The axial alignments of this transformation are * described in _atom_sites_Cartn_transform.axes. The 3x1 translation is * defined in _atom_sites_Cartn_transform.vector. * * x' |11 12 13| x | 1 | * ( y' )Cartesian = mat|21 22 23| * ( y )fractional + vec| 2 | * z' |31 32 33| z | 3 | * * The default transformation matrix uses Rollet's axial assignments with * cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and * b in plane YZ. * @return FloatColumn */ public FloatColumn getMat31() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_sites_Cartn_transf_matrix[3][1]", "atom_sites_cartn_transform_mat_31")); } /** * Matrix used to transform fractional coordinates in the ATOM_SITE category * to Cartesian coordinates. The axial alignments of this transformation are * described in _atom_sites_Cartn_transform.axes. The 3x1 translation is * defined in _atom_sites_Cartn_transform.vector. * * x' |11 12 13| x | 1 | * ( y' )Cartesian = mat|21 22 23| * ( y )fractional + vec| 2 | * z' |31 32 33| z | 3 | * * The default transformation matrix uses Rollet's axial assignments with * cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and * b in plane YZ. * @return FloatColumn */ public FloatColumn getCartnTransfMatrix32() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_sites_Cartn_transf_matrix[3][2]", "atom_sites_cartn_transform_mat_32")); } /** * Matrix used to transform fractional coordinates in the ATOM_SITE category * to Cartesian coordinates. The axial alignments of this transformation are * described in _atom_sites_Cartn_transform.axes. The 3x1 translation is * defined in _atom_sites_Cartn_transform.vector. * * x' |11 12 13| x | 1 | * ( y' )Cartesian = mat|21 22 23| * ( y )fractional + vec| 2 | * z' |31 32 33| z | 3 | * * The default transformation matrix uses Rollet's axial assignments with * cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and * b in plane YZ. * @return FloatColumn */ public FloatColumn getMat32() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_sites_Cartn_transf_matrix[3][2]", "atom_sites_cartn_transform_mat_32")); } /** * Matrix used to transform fractional coordinates in the ATOM_SITE category * to Cartesian coordinates. The axial alignments of this transformation are * described in _atom_sites_Cartn_transform.axes. The 3x1 translation is * defined in _atom_sites_Cartn_transform.vector. * * x' |11 12 13| x | 1 | * ( y' )Cartesian = mat|21 22 23| * ( y )fractional + vec| 2 | * z' |31 32 33| z | 3 | * * The default transformation matrix uses Rollet's axial assignments with * cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and * b in plane YZ. * @return FloatColumn */ public FloatColumn getCartnTransfMatrix33() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_sites_Cartn_transf_matrix[3][3]", "atom_sites_cartn_transform_mat_33")); } /** * Matrix used to transform fractional coordinates in the ATOM_SITE category * to Cartesian coordinates. The axial alignments of this transformation are * described in _atom_sites_Cartn_transform.axes. The 3x1 translation is * defined in _atom_sites_Cartn_transform.vector. * * x' |11 12 13| x | 1 | * ( y' )Cartesian = mat|21 22 23| * ( y )fractional + vec| 2 | * z' |31 32 33| z | 3 | * * The default transformation matrix uses Rollet's axial assignments with * cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and * b in plane YZ. * @return FloatColumn */ public FloatColumn getMat33() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_sites_Cartn_transf_matrix[3][3]", "atom_sites_cartn_transform_mat_33")); } /** * The 3x1 translation that is used with _atom_sites_cartn_transform.matrix * to transform fractional coordinates in the ATOM_SITE category to Cartesian * coordinates. The axial alignments of this transformation are described * in _atom_sites_Cartn_transform.axes. * @return FloatColumn */ public FloatColumn getCartnTransfVector1() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_sites_Cartn_transf_vector[1]", "atom_sites_cartn_transform_vec_1")); } /** * The 3x1 translation that is used with _atom_sites_cartn_transform.matrix * to transform fractional coordinates in the ATOM_SITE category to Cartesian * coordinates. The axial alignments of this transformation are described * in _atom_sites_Cartn_transform.axes. * @return FloatColumn */ public FloatColumn getVec1() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_sites_Cartn_transf_vector[1]", "atom_sites_cartn_transform_vec_1")); } /** * The 3x1 translation that is used with _atom_sites_cartn_transform.matrix * to transform fractional coordinates in the ATOM_SITE category to Cartesian * coordinates. The axial alignments of this transformation are described * in _atom_sites_Cartn_transform.axes. * @return FloatColumn */ public FloatColumn getCartnTransfVector2() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_sites_Cartn_transf_vector[2]", "atom_sites_cartn_transform_vec_2")); } /** * The 3x1 translation that is used with _atom_sites_cartn_transform.matrix * to transform fractional coordinates in the ATOM_SITE category to Cartesian * coordinates. The axial alignments of this transformation are described * in _atom_sites_Cartn_transform.axes. * @return FloatColumn */ public FloatColumn getVec2() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_sites_Cartn_transf_vector[2]", "atom_sites_cartn_transform_vec_2")); } /** * The 3x1 translation that is used with _atom_sites_cartn_transform.matrix * to transform fractional coordinates in the ATOM_SITE category to Cartesian * coordinates. The axial alignments of this transformation are described * in _atom_sites_Cartn_transform.axes. * @return FloatColumn */ public FloatColumn getCartnTransfVector3() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_sites_Cartn_transf_vector[3]", "atom_sites_cartn_transform_vec_3")); } /** * The 3x1 translation that is used with _atom_sites_cartn_transform.matrix * to transform fractional coordinates in the ATOM_SITE category to Cartesian * coordinates. The axial alignments of this transformation are described * in _atom_sites_Cartn_transform.axes. * @return FloatColumn */ public FloatColumn getVec3() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_sites_Cartn_transf_vector[3]", "atom_sites_cartn_transform_vec_3")); } /** * Description of the relative alignment of the crystal cell axes to the * Cartesian orthogonal axes as applied in the transformation matrix * _atom_sites_fract_transform.matrix. * @return StrColumn */ public StrColumn getFractTransformAxes() { return new DelegatingStrColumn(parentBlock.getColumn("atom_sites_fract_transform_axes")); } /** * Matrix used to transform Cartesian coordinates in the ATOM_SITE category * to fractional coordinates. The axial alignments of this transformation are * described in _atom_sites_fract_transform.axes. The 3x1 translation is * defined in _atom_sites_fract_transform.vector. * * x' |11 12 13| x | 1 | * ( y' )fractional = mat|21 22 23| * ( y )Cartesian + vec| 2 | * z' |31 32 33| z | 3 | * * The default transformation matrix uses Rollet's axial assignments with * cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and * b in plane YZ. * @return FloatColumn */ public FloatColumn getFractTransfMatrix11() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_sites_fract_transf_matrix[1][1]", "atom_sites_fract_transform_mat_11")); } /** * Matrix used to transform Cartesian coordinates in the ATOM_SITE category * to fractional coordinates. The axial alignments of this transformation are * described in _atom_sites_fract_transform.axes. The 3x1 translation is * defined in _atom_sites_fract_transform.vector. * * x' |11 12 13| x | 1 | * ( y' )fractional = mat|21 22 23| * ( y )Cartesian + vec| 2 | * z' |31 32 33| z | 3 | * * The default transformation matrix uses Rollet's axial assignments with * cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and * b in plane YZ. * @return FloatColumn */ public FloatColumn getFractTransfMatrix12() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_sites_fract_transf_matrix[1][2]", "atom_sites_fract_transform_mat_12")); } /** * Matrix used to transform Cartesian coordinates in the ATOM_SITE category * to fractional coordinates. The axial alignments of this transformation are * described in _atom_sites_fract_transform.axes. The 3x1 translation is * defined in _atom_sites_fract_transform.vector. * * x' |11 12 13| x | 1 | * ( y' )fractional = mat|21 22 23| * ( y )Cartesian + vec| 2 | * z' |31 32 33| z | 3 | * * The default transformation matrix uses Rollet's axial assignments with * cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and * b in plane YZ. * @return FloatColumn */ public FloatColumn getFractTransfMatrix13() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_sites_fract_transf_matrix[1][3]", "atom_sites_fract_transform_mat_13")); } /** * Matrix used to transform Cartesian coordinates in the ATOM_SITE category * to fractional coordinates. The axial alignments of this transformation are * described in _atom_sites_fract_transform.axes. The 3x1 translation is * defined in _atom_sites_fract_transform.vector. * * x' |11 12 13| x | 1 | * ( y' )fractional = mat|21 22 23| * ( y )Cartesian + vec| 2 | * z' |31 32 33| z | 3 | * * The default transformation matrix uses Rollet's axial assignments with * cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and * b in plane YZ. * @return FloatColumn */ public FloatColumn getFractTransfMatrix21() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_sites_fract_transf_matrix[2][1]", "atom_sites_fract_transform_mat_21")); } /** * Matrix used to transform Cartesian coordinates in the ATOM_SITE category * to fractional coordinates. The axial alignments of this transformation are * described in _atom_sites_fract_transform.axes. The 3x1 translation is * defined in _atom_sites_fract_transform.vector. * * x' |11 12 13| x | 1 | * ( y' )fractional = mat|21 22 23| * ( y )Cartesian + vec| 2 | * z' |31 32 33| z | 3 | * * The default transformation matrix uses Rollet's axial assignments with * cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and * b in plane YZ. * @return FloatColumn */ public FloatColumn getFractTransfMatrix22() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_sites_fract_transf_matrix[2][2]", "atom_sites_fract_transform_mat_22")); } /** * Matrix used to transform Cartesian coordinates in the ATOM_SITE category * to fractional coordinates. The axial alignments of this transformation are * described in _atom_sites_fract_transform.axes. The 3x1 translation is * defined in _atom_sites_fract_transform.vector. * * x' |11 12 13| x | 1 | * ( y' )fractional = mat|21 22 23| * ( y )Cartesian + vec| 2 | * z' |31 32 33| z | 3 | * * The default transformation matrix uses Rollet's axial assignments with * cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and * b in plane YZ. * @return FloatColumn */ public FloatColumn getFractTransfMatrix23() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_sites_fract_transf_matrix[2][3]", "atom_sites_fract_transform_mat_23")); } /** * Matrix used to transform Cartesian coordinates in the ATOM_SITE category * to fractional coordinates. The axial alignments of this transformation are * described in _atom_sites_fract_transform.axes. The 3x1 translation is * defined in _atom_sites_fract_transform.vector. * * x' |11 12 13| x | 1 | * ( y' )fractional = mat|21 22 23| * ( y )Cartesian + vec| 2 | * z' |31 32 33| z | 3 | * * The default transformation matrix uses Rollet's axial assignments with * cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and * b in plane YZ. * @return FloatColumn */ public FloatColumn getFractTransfMatrix31() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_sites_fract_transf_matrix[3][1]", "atom_sites_fract_transform_mat_31")); } /** * Matrix used to transform Cartesian coordinates in the ATOM_SITE category * to fractional coordinates. The axial alignments of this transformation are * described in _atom_sites_fract_transform.axes. The 3x1 translation is * defined in _atom_sites_fract_transform.vector. * * x' |11 12 13| x | 1 | * ( y' )fractional = mat|21 22 23| * ( y )Cartesian + vec| 2 | * z' |31 32 33| z | 3 | * * The default transformation matrix uses Rollet's axial assignments with * cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and * b in plane YZ. * @return FloatColumn */ public FloatColumn getFractTransfMatrix32() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_sites_fract_transf_matrix[3][2]", "atom_sites_fract_transform_mat_32")); } /** * Matrix used to transform Cartesian coordinates in the ATOM_SITE category * to fractional coordinates. The axial alignments of this transformation are * described in _atom_sites_fract_transform.axes. The 3x1 translation is * defined in _atom_sites_fract_transform.vector. * * x' |11 12 13| x | 1 | * ( y' )fractional = mat|21 22 23| * ( y )Cartesian + vec| 2 | * z' |31 32 33| z | 3 | * * The default transformation matrix uses Rollet's axial assignments with * cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and * b in plane YZ. * @return FloatColumn */ public FloatColumn getFractTransfMatrix33() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_sites_fract_transf_matrix[3][3]", "atom_sites_fract_transform_mat_33")); } /** * The 3x1 translation that is used with _atom_sites_fract_transform.matrix * to transform Cartesian coordinates in the ATOM_SITE category to fractional * coordinates. The axial alignments of this transformation are described * in _atom_sites_fract_transform.axes. * @return FloatColumn */ public FloatColumn getFractTransfVector1() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_sites_fract_transf_vector[1]", "atom_sites_fract_transform_vec_1")); } /** * The 3x1 translation that is used with _atom_sites_fract_transform.matrix * to transform Cartesian coordinates in the ATOM_SITE category to fractional * coordinates. The axial alignments of this transformation are described * in _atom_sites_fract_transform.axes. * @return FloatColumn */ public FloatColumn getFractTransfVector2() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_sites_fract_transf_vector[2]", "atom_sites_fract_transform_vec_2")); } /** * The 3x1 translation that is used with _atom_sites_fract_transform.matrix * to transform Cartesian coordinates in the ATOM_SITE category to fractional * coordinates. The axial alignments of this transformation are described * in _atom_sites_fract_transform.axes. * @return FloatColumn */ public FloatColumn getFractTransfVector3() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_sites_fract_transf_vector[3]", "atom_sites_fract_transform_vec_3")); } }AtomSitesCartnTransform.java000066400000000000000000000365431476632315300335310ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/corepackage org.rcsb.cif.schema.core; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class AtomSitesCartnTransform extends DelegatingCategory.DelegatingCifCoreCategory { private static final String NAME = "atom_sites_cartn_transform"; public AtomSitesCartnTransform(CifCoreBlock parentBlock) { super(NAME, parentBlock); } /** * Standard uncertainty of _atom_sites_Cartn_transform.mat_11. * @return FloatColumn */ public FloatColumn getMat11Su() { return new DelegatingFloatColumn(parentBlock.getColumn("atom_sites_cartn_transform_mat_11_su")); } /** * Standard uncertainty of _atom_sites_Cartn_transform.mat_12. * @return FloatColumn */ public FloatColumn getMat12Su() { return new DelegatingFloatColumn(parentBlock.getColumn("atom_sites_cartn_transform_mat_12_su")); } /** * Standard uncertainty of _atom_sites_Cartn_transform.mat_13. * @return FloatColumn */ public FloatColumn getMat13Su() { return new DelegatingFloatColumn(parentBlock.getColumn("atom_sites_cartn_transform_mat_13_su")); } /** * Standard uncertainty of _atom_sites_Cartn_transform.mat_21. * @return FloatColumn */ public FloatColumn getMat21Su() { return new DelegatingFloatColumn(parentBlock.getColumn("atom_sites_cartn_transform_mat_21_su")); } /** * Standard uncertainty of _atom_sites_Cartn_transform.mat_22. * @return FloatColumn */ public FloatColumn getMat22Su() { return new DelegatingFloatColumn(parentBlock.getColumn("atom_sites_cartn_transform_mat_22_su")); } /** * Standard uncertainty of _atom_sites_Cartn_transform.mat_23. * @return FloatColumn */ public FloatColumn getMat23Su() { return new DelegatingFloatColumn(parentBlock.getColumn("atom_sites_cartn_transform_mat_23_su")); } /** * Standard uncertainty of _atom_sites_Cartn_transform.mat_31. * @return FloatColumn */ public FloatColumn getMat31Su() { return new DelegatingFloatColumn(parentBlock.getColumn("atom_sites_cartn_transform_mat_31_su")); } /** * Standard uncertainty of _atom_sites_Cartn_transform.mat_32. * @return FloatColumn */ public FloatColumn getMat32Su() { return new DelegatingFloatColumn(parentBlock.getColumn("atom_sites_cartn_transform_mat_32_su")); } /** * Standard uncertainty of _atom_sites_Cartn_transform.mat_33. * @return FloatColumn */ public FloatColumn getMat33Su() { return new DelegatingFloatColumn(parentBlock.getColumn("atom_sites_cartn_transform_mat_33_su")); } /** * Matrix used to transform fractional coordinates in the ATOM_SITE * category to Cartesian coordinates. The axial alignments of this * transformation are described in _atom_sites_Cartn_transform.axes. * The 3 x 1 translation is defined in _atom_sites_Cartn_transform.vector. * * x' |11 12 13| x | 1 | * ( y' ) Cartesian = |21 22 23| * ( y ) fractional + v| 2 | * z' |31 32 33| z | 3 | * * The default transformation matrix uses Rollet's axial * assignments with cell vectors a,b,c aligned with orthogonal * axes X,Y,Z so that c||Z and b in plane YZ. * @return FloatColumn */ public FloatColumn getMatrix() { return new DelegatingFloatColumn(parentBlock.getColumn("atom_sites_cartn_transform_matrix")); } /** * Standard uncertainty of _atom_sites_Cartn_transform.matrix. * @return FloatColumn */ public FloatColumn getMatrixSu() { return new DelegatingFloatColumn(parentBlock.getColumn("atom_sites_cartn_transform_matrix_su")); } /** * Standard uncertainty of _atom_sites_Cartn_transform.vec_1. * @return FloatColumn */ public FloatColumn getVec1Su() { return new DelegatingFloatColumn(parentBlock.getColumn("atom_sites_cartn_transform_vec_1_su")); } /** * Standard uncertainty of _atom_sites_Cartn_transform.vec_2. * @return FloatColumn */ public FloatColumn getVec2Su() { return new DelegatingFloatColumn(parentBlock.getColumn("atom_sites_cartn_transform_vec_2_su")); } /** * Standard uncertainty of _atom_sites_Cartn_transform.vec_3. * @return FloatColumn */ public FloatColumn getVec3Su() { return new DelegatingFloatColumn(parentBlock.getColumn("atom_sites_cartn_transform_vec_3_su")); } /** * The 3x1 translation is used with _atom_sites_Cartn_transform.matrix * used to transform fractional coordinates to Cartesian coordinates. * The axial alignments of this transformation are described in * _atom_sites_Cartn_transform.axes. * @return FloatColumn */ public FloatColumn getVector() { return new DelegatingFloatColumn(parentBlock.getColumn("atom_sites_cartn_transform_vector")); } /** * Standard uncertainty of _atom_sites_Cartn_transform.vector. * @return FloatColumn */ public FloatColumn getVectorSu() { return new DelegatingFloatColumn(parentBlock.getColumn("atom_sites_cartn_transform_vector_su")); } /** * Description of the relative alignment of the crystal cell axes to the * Cartesian orthogonal axes as applied in the transformation matrix * _atom_sites_Cartn_transform.matrix. * @return StrColumn */ public StrColumn getAxes() { return new DelegatingStrColumn(parentBlock.getAliasedColumn("atom_sites_Cartn_transform_axes", "atom_sites_cartn_transform_axes")); } /** * Matrix used to transform fractional coordinates in the ATOM_SITE category * to Cartesian coordinates. The axial alignments of this transformation are * described in _atom_sites_Cartn_transform.axes. The 3x1 translation is * defined in _atom_sites_Cartn_transform.vector. * * x' |11 12 13| x | 1 | * ( y' )Cartesian = mat|21 22 23| * ( y )fractional + vec| 2 | * z' |31 32 33| z | 3 | * * The default transformation matrix uses Rollet's axial assignments with * cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and * b in plane YZ. * @return FloatColumn */ public FloatColumn getMat11() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_sites_Cartn_transf_matrix[1][1]", "atom_sites_cartn_transform_mat_11")); } /** * Matrix used to transform fractional coordinates in the ATOM_SITE category * to Cartesian coordinates. The axial alignments of this transformation are * described in _atom_sites_Cartn_transform.axes. The 3x1 translation is * defined in _atom_sites_Cartn_transform.vector. * * x' |11 12 13| x | 1 | * ( y' )Cartesian = mat|21 22 23| * ( y )fractional + vec| 2 | * z' |31 32 33| z | 3 | * * The default transformation matrix uses Rollet's axial assignments with * cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and * b in plane YZ. * @return FloatColumn */ public FloatColumn getMat12() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_sites_Cartn_transf_matrix[1][2]", "atom_sites_cartn_transform_mat_12")); } /** * Matrix used to transform fractional coordinates in the ATOM_SITE category * to Cartesian coordinates. The axial alignments of this transformation are * described in _atom_sites_Cartn_transform.axes. The 3x1 translation is * defined in _atom_sites_Cartn_transform.vector. * * x' |11 12 13| x | 1 | * ( y' )Cartesian = mat|21 22 23| * ( y )fractional + vec| 2 | * z' |31 32 33| z | 3 | * * The default transformation matrix uses Rollet's axial assignments with * cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and * b in plane YZ. * @return FloatColumn */ public FloatColumn getMat13() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_sites_Cartn_transf_matrix[1][3]", "atom_sites_cartn_transform_mat_13")); } /** * Matrix used to transform fractional coordinates in the ATOM_SITE category * to Cartesian coordinates. The axial alignments of this transformation are * described in _atom_sites_Cartn_transform.axes. The 3x1 translation is * defined in _atom_sites_Cartn_transform.vector. * * x' |11 12 13| x | 1 | * ( y' )Cartesian = mat|21 22 23| * ( y )fractional + vec| 2 | * z' |31 32 33| z | 3 | * * The default transformation matrix uses Rollet's axial assignments with * cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and * b in plane YZ. * @return FloatColumn */ public FloatColumn getMat21() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_sites_Cartn_transf_matrix[2][1]", "atom_sites_cartn_transform_mat_21")); } /** * Matrix used to transform fractional coordinates in the ATOM_SITE category * to Cartesian coordinates. The axial alignments of this transformation are * described in _atom_sites_Cartn_transform.axes. The 3x1 translation is * defined in _atom_sites_Cartn_transform.vector. * * x' |11 12 13| x | 1 | * ( y' )Cartesian = mat|21 22 23| * ( y )fractional + vec| 2 | * z' |31 32 33| z | 3 | * * The default transformation matrix uses Rollet's axial assignments with * cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and * b in plane YZ. * @return FloatColumn */ public FloatColumn getMat22() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_sites_Cartn_transf_matrix[2][2]", "atom_sites_cartn_transform_mat_22")); } /** * Matrix used to transform fractional coordinates in the ATOM_SITE category * to Cartesian coordinates. The axial alignments of this transformation are * described in _atom_sites_Cartn_transform.axes. The 3x1 translation is * defined in _atom_sites_Cartn_transform.vector. * * x' |11 12 13| x | 1 | * ( y' )Cartesian = mat|21 22 23| * ( y )fractional + vec| 2 | * z' |31 32 33| z | 3 | * * The default transformation matrix uses Rollet's axial assignments with * cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and * b in plane YZ. * @return FloatColumn */ public FloatColumn getMat23() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_sites_Cartn_transf_matrix[2][3]", "atom_sites_cartn_transform_mat_23")); } /** * Matrix used to transform fractional coordinates in the ATOM_SITE category * to Cartesian coordinates. The axial alignments of this transformation are * described in _atom_sites_Cartn_transform.axes. The 3x1 translation is * defined in _atom_sites_Cartn_transform.vector. * * x' |11 12 13| x | 1 | * ( y' )Cartesian = mat|21 22 23| * ( y )fractional + vec| 2 | * z' |31 32 33| z | 3 | * * The default transformation matrix uses Rollet's axial assignments with * cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and * b in plane YZ. * @return FloatColumn */ public FloatColumn getMat31() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_sites_Cartn_transf_matrix[3][1]", "atom_sites_cartn_transform_mat_31")); } /** * Matrix used to transform fractional coordinates in the ATOM_SITE category * to Cartesian coordinates. The axial alignments of this transformation are * described in _atom_sites_Cartn_transform.axes. The 3x1 translation is * defined in _atom_sites_Cartn_transform.vector. * * x' |11 12 13| x | 1 | * ( y' )Cartesian = mat|21 22 23| * ( y )fractional + vec| 2 | * z' |31 32 33| z | 3 | * * The default transformation matrix uses Rollet's axial assignments with * cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and * b in plane YZ. * @return FloatColumn */ public FloatColumn getMat32() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_sites_Cartn_transf_matrix[3][2]", "atom_sites_cartn_transform_mat_32")); } /** * Matrix used to transform fractional coordinates in the ATOM_SITE category * to Cartesian coordinates. The axial alignments of this transformation are * described in _atom_sites_Cartn_transform.axes. The 3x1 translation is * defined in _atom_sites_Cartn_transform.vector. * * x' |11 12 13| x | 1 | * ( y' )Cartesian = mat|21 22 23| * ( y )fractional + vec| 2 | * z' |31 32 33| z | 3 | * * The default transformation matrix uses Rollet's axial assignments with * cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and * b in plane YZ. * @return FloatColumn */ public FloatColumn getMat33() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_sites_Cartn_transf_matrix[3][3]", "atom_sites_cartn_transform_mat_33")); } /** * The 3x1 translation that is used with _atom_sites_cartn_transform.matrix * to transform fractional coordinates in the ATOM_SITE category to Cartesian * coordinates. The axial alignments of this transformation are described * in _atom_sites_Cartn_transform.axes. * @return FloatColumn */ public FloatColumn getVec1() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_sites_Cartn_transf_vector[1]", "atom_sites_cartn_transform_vec_1")); } /** * The 3x1 translation that is used with _atom_sites_cartn_transform.matrix * to transform fractional coordinates in the ATOM_SITE category to Cartesian * coordinates. The axial alignments of this transformation are described * in _atom_sites_Cartn_transform.axes. * @return FloatColumn */ public FloatColumn getVec2() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_sites_Cartn_transf_vector[2]", "atom_sites_cartn_transform_vec_2")); } /** * The 3x1 translation that is used with _atom_sites_cartn_transform.matrix * to transform fractional coordinates in the ATOM_SITE category to Cartesian * coordinates. The axial alignments of this transformation are described * in _atom_sites_Cartn_transform.axes. * @return FloatColumn */ public FloatColumn getVec3() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_sites_Cartn_transf_vector[3]", "atom_sites_cartn_transform_vec_3")); } }AtomSitesFractTransform.java000066400000000000000000000364711476632315300335210ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/corepackage org.rcsb.cif.schema.core; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class AtomSitesFractTransform extends DelegatingCategory.DelegatingCifCoreCategory { private static final String NAME = "atom_sites_fract_transform"; public AtomSitesFractTransform(CifCoreBlock parentBlock) { super(NAME, parentBlock); } /** * Standard uncertainty of _atom_sites_fract_transform.mat_11. * @return FloatColumn */ public FloatColumn getMat11Su() { return new DelegatingFloatColumn(parentBlock.getColumn("atom_sites_fract_transform_mat_11_su")); } /** * Standard uncertainty of _atom_sites_fract_transform.mat_12. * @return FloatColumn */ public FloatColumn getMat12Su() { return new DelegatingFloatColumn(parentBlock.getColumn("atom_sites_fract_transform_mat_12_su")); } /** * Standard uncertainty of _atom_sites_fract_transform.mat_13. * @return FloatColumn */ public FloatColumn getMat13Su() { return new DelegatingFloatColumn(parentBlock.getColumn("atom_sites_fract_transform_mat_13_su")); } /** * Standard uncertainty of _atom_sites_fract_transform.mat_21. * @return FloatColumn */ public FloatColumn getMat21Su() { return new DelegatingFloatColumn(parentBlock.getColumn("atom_sites_fract_transform_mat_21_su")); } /** * Standard uncertainty of _atom_sites_fract_transform.mat_22. * @return FloatColumn */ public FloatColumn getMat22Su() { return new DelegatingFloatColumn(parentBlock.getColumn("atom_sites_fract_transform_mat_22_su")); } /** * Standard uncertainty of _atom_sites_fract_transform.mat_23. * @return FloatColumn */ public FloatColumn getMat23Su() { return new DelegatingFloatColumn(parentBlock.getColumn("atom_sites_fract_transform_mat_23_su")); } /** * Standard uncertainty of _atom_sites_fract_transform.mat_31. * @return FloatColumn */ public FloatColumn getMat31Su() { return new DelegatingFloatColumn(parentBlock.getColumn("atom_sites_fract_transform_mat_31_su")); } /** * Standard uncertainty of _atom_sites_fract_transform.mat_32. * @return FloatColumn */ public FloatColumn getMat32Su() { return new DelegatingFloatColumn(parentBlock.getColumn("atom_sites_fract_transform_mat_32_su")); } /** * Standard uncertainty of _atom_sites_fract_transform.mat_33. * @return FloatColumn */ public FloatColumn getMat33Su() { return new DelegatingFloatColumn(parentBlock.getColumn("atom_sites_fract_transform_mat_33_su")); } /** * Matrix used to transform Cartesian coordinates in the ATOM_SITE * category to fractional coordinates. The axial alignments of this * transformation are described in _atom_sites_fract_transform.axes. * The 3 x 1 translation is defined in _atom_sites_fract_transform.vector. * * x' |11 12 13| x | 1 | * ( y' )fractional = mat |21 22 23| * ( y ) Cartesian + vec| 2 | * z' |31 32 33| z | 3 | * * The default transformation matrix uses Rollet's axial * assignments with cell vectors a,b,c aligned with orthogonal * axes X,Y,Z so that c||Z and b in plane YZ. * @return FloatColumn */ public FloatColumn getMatrix() { return new DelegatingFloatColumn(parentBlock.getColumn("atom_sites_fract_transform_matrix")); } /** * Standard uncertainty of _atom_sites_fract_transform.matrix. * @return FloatColumn */ public FloatColumn getMatrixSu() { return new DelegatingFloatColumn(parentBlock.getColumn("atom_sites_fract_transform_matrix_su")); } /** * Standard uncertainty of _atom_sites_fract_transform.vec_1. * @return FloatColumn */ public FloatColumn getVec1Su() { return new DelegatingFloatColumn(parentBlock.getColumn("atom_sites_fract_transform_vec_1_su")); } /** * Standard uncertainty of _atom_sites_fract_transform.vec_2. * @return FloatColumn */ public FloatColumn getVec2Su() { return new DelegatingFloatColumn(parentBlock.getColumn("atom_sites_fract_transform_vec_2_su")); } /** * Standard uncertainty of _atom_sites_fract_transform.vec_3. * @return FloatColumn */ public FloatColumn getVec3Su() { return new DelegatingFloatColumn(parentBlock.getColumn("atom_sites_fract_transform_vec_3_su")); } /** * The 3x1 translation is used with _atom_sites_fract_transform.matrix * used to transform Cartesian coordinates to fractional coordinates. * The axial alignments of this transformation are described in * _atom_sites_fract_transform.axes. * @return FloatColumn */ public FloatColumn getVector() { return new DelegatingFloatColumn(parentBlock.getColumn("atom_sites_fract_transform_vector")); } /** * Standard uncertainty of _atom_sites_fract_transform.vector. * @return FloatColumn */ public FloatColumn getVectorSu() { return new DelegatingFloatColumn(parentBlock.getColumn("atom_sites_fract_transform_vector_su")); } /** * Description of the relative alignment of the crystal cell axes to the * Cartesian orthogonal axes as applied in the transformation matrix * _atom_sites_fract_transform.matrix. * @return StrColumn */ public StrColumn getAxes() { return new DelegatingStrColumn(parentBlock.getColumn("atom_sites_fract_transform_axes")); } /** * Matrix used to transform Cartesian coordinates in the ATOM_SITE category * to fractional coordinates. The axial alignments of this transformation are * described in _atom_sites_fract_transform.axes. The 3x1 translation is * defined in _atom_sites_fract_transform.vector. * * x' |11 12 13| x | 1 | * ( y' )fractional = mat|21 22 23| * ( y )Cartesian + vec| 2 | * z' |31 32 33| z | 3 | * * The default transformation matrix uses Rollet's axial assignments with * cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and * b in plane YZ. * @return FloatColumn */ public FloatColumn getMat11() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_sites_fract_transf_matrix[1][1]", "atom_sites_fract_transform_mat_11")); } /** * Matrix used to transform Cartesian coordinates in the ATOM_SITE category * to fractional coordinates. The axial alignments of this transformation are * described in _atom_sites_fract_transform.axes. The 3x1 translation is * defined in _atom_sites_fract_transform.vector. * * x' |11 12 13| x | 1 | * ( y' )fractional = mat|21 22 23| * ( y )Cartesian + vec| 2 | * z' |31 32 33| z | 3 | * * The default transformation matrix uses Rollet's axial assignments with * cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and * b in plane YZ. * @return FloatColumn */ public FloatColumn getMat12() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_sites_fract_transf_matrix[1][2]", "atom_sites_fract_transform_mat_12")); } /** * Matrix used to transform Cartesian coordinates in the ATOM_SITE category * to fractional coordinates. The axial alignments of this transformation are * described in _atom_sites_fract_transform.axes. The 3x1 translation is * defined in _atom_sites_fract_transform.vector. * * x' |11 12 13| x | 1 | * ( y' )fractional = mat|21 22 23| * ( y )Cartesian + vec| 2 | * z' |31 32 33| z | 3 | * * The default transformation matrix uses Rollet's axial assignments with * cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and * b in plane YZ. * @return FloatColumn */ public FloatColumn getMat13() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_sites_fract_transf_matrix[1][3]", "atom_sites_fract_transform_mat_13")); } /** * Matrix used to transform Cartesian coordinates in the ATOM_SITE category * to fractional coordinates. The axial alignments of this transformation are * described in _atom_sites_fract_transform.axes. The 3x1 translation is * defined in _atom_sites_fract_transform.vector. * * x' |11 12 13| x | 1 | * ( y' )fractional = mat|21 22 23| * ( y )Cartesian + vec| 2 | * z' |31 32 33| z | 3 | * * The default transformation matrix uses Rollet's axial assignments with * cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and * b in plane YZ. * @return FloatColumn */ public FloatColumn getMat21() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_sites_fract_transf_matrix[2][1]", "atom_sites_fract_transform_mat_21")); } /** * Matrix used to transform Cartesian coordinates in the ATOM_SITE category * to fractional coordinates. The axial alignments of this transformation are * described in _atom_sites_fract_transform.axes. The 3x1 translation is * defined in _atom_sites_fract_transform.vector. * * x' |11 12 13| x | 1 | * ( y' )fractional = mat|21 22 23| * ( y )Cartesian + vec| 2 | * z' |31 32 33| z | 3 | * * The default transformation matrix uses Rollet's axial assignments with * cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and * b in plane YZ. * @return FloatColumn */ public FloatColumn getMat22() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_sites_fract_transf_matrix[2][2]", "atom_sites_fract_transform_mat_22")); } /** * Matrix used to transform Cartesian coordinates in the ATOM_SITE category * to fractional coordinates. The axial alignments of this transformation are * described in _atom_sites_fract_transform.axes. The 3x1 translation is * defined in _atom_sites_fract_transform.vector. * * x' |11 12 13| x | 1 | * ( y' )fractional = mat|21 22 23| * ( y )Cartesian + vec| 2 | * z' |31 32 33| z | 3 | * * The default transformation matrix uses Rollet's axial assignments with * cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and * b in plane YZ. * @return FloatColumn */ public FloatColumn getMat23() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_sites_fract_transf_matrix[2][3]", "atom_sites_fract_transform_mat_23")); } /** * Matrix used to transform Cartesian coordinates in the ATOM_SITE category * to fractional coordinates. The axial alignments of this transformation are * described in _atom_sites_fract_transform.axes. The 3x1 translation is * defined in _atom_sites_fract_transform.vector. * * x' |11 12 13| x | 1 | * ( y' )fractional = mat|21 22 23| * ( y )Cartesian + vec| 2 | * z' |31 32 33| z | 3 | * * The default transformation matrix uses Rollet's axial assignments with * cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and * b in plane YZ. * @return FloatColumn */ public FloatColumn getMat31() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_sites_fract_transf_matrix[3][1]", "atom_sites_fract_transform_mat_31")); } /** * Matrix used to transform Cartesian coordinates in the ATOM_SITE category * to fractional coordinates. The axial alignments of this transformation are * described in _atom_sites_fract_transform.axes. The 3x1 translation is * defined in _atom_sites_fract_transform.vector. * * x' |11 12 13| x | 1 | * ( y' )fractional = mat|21 22 23| * ( y )Cartesian + vec| 2 | * z' |31 32 33| z | 3 | * * The default transformation matrix uses Rollet's axial assignments with * cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and * b in plane YZ. * @return FloatColumn */ public FloatColumn getMat32() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_sites_fract_transf_matrix[3][2]", "atom_sites_fract_transform_mat_32")); } /** * Matrix used to transform Cartesian coordinates in the ATOM_SITE category * to fractional coordinates. The axial alignments of this transformation are * described in _atom_sites_fract_transform.axes. The 3x1 translation is * defined in _atom_sites_fract_transform.vector. * * x' |11 12 13| x | 1 | * ( y' )fractional = mat|21 22 23| * ( y )Cartesian + vec| 2 | * z' |31 32 33| z | 3 | * * The default transformation matrix uses Rollet's axial assignments with * cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and * b in plane YZ. * @return FloatColumn */ public FloatColumn getMat33() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_sites_fract_transf_matrix[3][3]", "atom_sites_fract_transform_mat_33")); } /** * The 3x1 translation that is used with _atom_sites_fract_transform.matrix * to transform Cartesian coordinates in the ATOM_SITE category to fractional * coordinates. The axial alignments of this transformation are described * in _atom_sites_fract_transform.axes. * @return FloatColumn */ public FloatColumn getVec1() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_sites_fract_transf_vector[1]", "atom_sites_fract_transform_vec_1")); } /** * The 3x1 translation that is used with _atom_sites_fract_transform.matrix * to transform Cartesian coordinates in the ATOM_SITE category to fractional * coordinates. The axial alignments of this transformation are described * in _atom_sites_fract_transform.axes. * @return FloatColumn */ public FloatColumn getVec2() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_sites_fract_transf_vector[2]", "atom_sites_fract_transform_vec_2")); } /** * The 3x1 translation that is used with _atom_sites_fract_transform.matrix * to transform Cartesian coordinates in the ATOM_SITE category to fractional * coordinates. The axial alignments of this transformation are described * in _atom_sites_fract_transform.axes. * @return FloatColumn */ public FloatColumn getVec3() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_sites_fract_transf_vector[3]", "atom_sites_fract_transform_vec_3")); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/core/AtomType.java000066400000000000000000000562721476632315300305570ustar00rootroot00000000000000package org.rcsb.cif.schema.core; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class AtomType extends DelegatingCategory.DelegatingCifCoreCategory { private static final String NAME = "atom_type"; public AtomType(CifCoreBlock parentBlock) { super(NAME, parentBlock); } /** * Standard uncertainty of _atom_type.analytical_mass_percent. * @return FloatColumn */ public FloatColumn getAnalyticalMassPercentSu() { return new DelegatingFloatColumn(parentBlock.getColumn("atom_type_analytical_mass_percent_su")); } /** * Mass of this atom type. * @return FloatColumn */ public FloatColumn getAtomicMass() { return new DelegatingFloatColumn(parentBlock.getColumn("atom_type_atomic_mass")); } /** * Atomic number of this atom type. * @return IntColumn */ public IntColumn getAtomicNumber() { return new DelegatingIntColumn(parentBlock.getColumn("atom_type_atomic_number")); } /** * A description of the atom(s) designated by this atom type. In * most cases this will be the element name and oxidation state of * a single atom species. For disordered or nonstoichiometric * structures it will describe a combination of atom species. * @return StrColumn */ public StrColumn getDescription() { return new DelegatingStrColumn(parentBlock.getColumn("atom_type_description")); } /** * The display colour assigned to this atom type. Note that the * possible colours are enumerated in the DISPLAY_COLOUR list * category of items. * @return StrColumn */ public StrColumn getDisplayColour() { return new DelegatingStrColumn(parentBlock.getColumn("atom_type_display_colour")); } /** * Number of electrons in this atom type. * @return IntColumn */ public IntColumn getElectronCount() { return new DelegatingIntColumn(parentBlock.getColumn("atom_type_electron_count")); } /** * Element symbol for of this atom type. The default value is extracted * from the ion-to-element enumeration_default list using the index * value of _atom_type.symbol. * @return StrColumn */ public StrColumn getElementSymbol() { return new DelegatingStrColumn(parentBlock.getColumn("atom_type_element_symbol")); } /** * Value is a unique key to a set of ATOM_TYPE items * in a looped list. * @return StrColumn */ public StrColumn getKey() { return new DelegatingStrColumn(parentBlock.getColumn("atom_type_key")); } /** * Mass number of this atom type. * * Used to denote a specific isotope. Special value '.' indicates * that the element is present in natural isotopic abundance. * @return IntColumn */ public IntColumn getMassNumber() { return new DelegatingIntColumn(parentBlock.getColumn("atom_type_mass_number")); } /** * Total number of atoms of this atom type in the unit cell. * @return FloatColumn */ public FloatColumn getNumberInCell() { return new DelegatingFloatColumn(parentBlock.getColumn("atom_type_number_in_cell")); } /** * Formal oxidation state of this atom type in the structure. * @return IntColumn */ public IntColumn getOxidationNumber() { return new DelegatingIntColumn(parentBlock.getColumn("atom_type_oxidation_number")); } /** * The effective intra-molecular bonding radius of this atom type. * @return FloatColumn */ public FloatColumn getRadiusBond() { return new DelegatingFloatColumn(parentBlock.getColumn("atom_type_radius_bond")); } /** * The effective inter-molecular bonding radius of this atom type. * @return FloatColumn */ public FloatColumn getRadiusContact() { return new DelegatingFloatColumn(parentBlock.getColumn("atom_type_radius_contact")); } /** * The identity of the atom specie(s) representing this atom type. * Normally this code is the element symbol followed by the charge * if there is one. The symbol may be composed of any character except * an underline or a blank, with the proviso that digits designate an * oxidation state and must be followed by a + or - character. * @return StrColumn */ public StrColumn getSymbol() { return new DelegatingStrColumn(parentBlock.getColumn("atom_type_symbol")); } /** * Mass percentage of this atom type derived from chemical analysis. * @return FloatColumn */ public FloatColumn getAnalyticalMass() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_type_analytical_mass_%", "atom_type_analytical_mass_percent")); } /** * Mass percentage of this atom type derived from chemical analysis. * @return FloatColumn */ public FloatColumn getAnalyticalMassPercent() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_type_analytical_mass_%", "atom_type_analytical_mass_percent")); } /** * The set of data items used to define Cromer-Mann coefficients * for generation of (0.0 < s < 2.0 Å^-1^) X-ray scattering factors. * * f(s) = c + Sum(a~i~ * exp(-b~i~ * s^2^), i=1:4) * * where s = sin(θ)/λ and θ is the diffraction angle and λ is the wavelength * of the incident radiation in angstroms. * * Ref: International Tables for X-ray Crystallography, Vol. IV * (1974) Table 2.2B * or International Tables for Crystallography, Vol. C * (1991) Tables 6.1.1.4 and 6.1.1.5 * @return FloatColumn */ public FloatColumn getScatCromerMannA1() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_type_scat_Cromer_Mann_a1", "atom_type_scat_cromer_mann_a1")); } /** * The set of data items used to define Cromer-Mann coefficients * for generation of (0.0 < s < 2.0 Å^-1^) X-ray scattering factors. * * f(s) = c + Sum(a~i~ * exp(-b~i~ * s^2^), i=1:4) * * where s = sin(θ)/λ and θ is the diffraction angle and λ is the wavelength * of the incident radiation in angstroms. * * Ref: International Tables for X-ray Crystallography, Vol. IV * (1974) Table 2.2B * or International Tables for Crystallography, Vol. C * (1991) Tables 6.1.1.4 and 6.1.1.5 * @return FloatColumn */ public FloatColumn getCromerMannA1() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_type_scat_Cromer_Mann_a1", "atom_type_scat_cromer_mann_a1")); } /** * The set of data items used to define Cromer-Mann coefficients * for generation of (0.0 < s < 2.0 Å^-1^) X-ray scattering factors. * * f(s) = c + Sum(a~i~ * exp(-b~i~ * s^2^), i=1:4) * * where s = sin(θ)/λ and θ is the diffraction angle and λ is the wavelength * of the incident radiation in angstroms. * * Ref: International Tables for X-ray Crystallography, Vol. IV * (1974) Table 2.2B * or International Tables for Crystallography, Vol. C * (1991) Tables 6.1.1.4 and 6.1.1.5 * @return FloatColumn */ public FloatColumn getScatCromerMannA2() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_type_scat_Cromer_Mann_a2", "atom_type_scat_cromer_mann_a2")); } /** * The set of data items used to define Cromer-Mann coefficients * for generation of (0.0 < s < 2.0 Å^-1^) X-ray scattering factors. * * f(s) = c + Sum(a~i~ * exp(-b~i~ * s^2^), i=1:4) * * where s = sin(θ)/λ and θ is the diffraction angle and λ is the wavelength * of the incident radiation in angstroms. * * Ref: International Tables for X-ray Crystallography, Vol. IV * (1974) Table 2.2B * or International Tables for Crystallography, Vol. C * (1991) Tables 6.1.1.4 and 6.1.1.5 * @return FloatColumn */ public FloatColumn getCromerMannA2() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_type_scat_Cromer_Mann_a2", "atom_type_scat_cromer_mann_a2")); } /** * The set of data items used to define Cromer-Mann coefficients * for generation of (0.0 < s < 2.0 Å^-1^) X-ray scattering factors. * * f(s) = c + Sum(a~i~ * exp(-b~i~ * s^2^), i=1:4) * * where s = sin(θ)/λ and θ is the diffraction angle and λ is the wavelength * of the incident radiation in angstroms. * * Ref: International Tables for X-ray Crystallography, Vol. IV * (1974) Table 2.2B * or International Tables for Crystallography, Vol. C * (1991) Tables 6.1.1.4 and 6.1.1.5 * @return FloatColumn */ public FloatColumn getScatCromerMannA3() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_type_scat_Cromer_Mann_a3", "atom_type_scat_cromer_mann_a3")); } /** * The set of data items used to define Cromer-Mann coefficients * for generation of (0.0 < s < 2.0 Å^-1^) X-ray scattering factors. * * f(s) = c + Sum(a~i~ * exp(-b~i~ * s^2^), i=1:4) * * where s = sin(θ)/λ and θ is the diffraction angle and λ is the wavelength * of the incident radiation in angstroms. * * Ref: International Tables for X-ray Crystallography, Vol. IV * (1974) Table 2.2B * or International Tables for Crystallography, Vol. C * (1991) Tables 6.1.1.4 and 6.1.1.5 * @return FloatColumn */ public FloatColumn getCromerMannA3() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_type_scat_Cromer_Mann_a3", "atom_type_scat_cromer_mann_a3")); } /** * The set of data items used to define Cromer-Mann coefficients * for generation of (0.0 < s < 2.0 Å^-1^) X-ray scattering factors. * * f(s) = c + Sum(a~i~ * exp(-b~i~ * s^2^), i=1:4) * * where s = sin(θ)/λ and θ is the diffraction angle and λ is the wavelength * of the incident radiation in angstroms. * * Ref: International Tables for X-ray Crystallography, Vol. IV * (1974) Table 2.2B * or International Tables for Crystallography, Vol. C * (1991) Tables 6.1.1.4 and 6.1.1.5 * @return FloatColumn */ public FloatColumn getScatCromerMannA4() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_type_scat_Cromer_Mann_a4", "atom_type_scat_cromer_mann_a4")); } /** * The set of data items used to define Cromer-Mann coefficients * for generation of (0.0 < s < 2.0 Å^-1^) X-ray scattering factors. * * f(s) = c + Sum(a~i~ * exp(-b~i~ * s^2^), i=1:4) * * where s = sin(θ)/λ and θ is the diffraction angle and λ is the wavelength * of the incident radiation in angstroms. * * Ref: International Tables for X-ray Crystallography, Vol. IV * (1974) Table 2.2B * or International Tables for Crystallography, Vol. C * (1991) Tables 6.1.1.4 and 6.1.1.5 * @return FloatColumn */ public FloatColumn getCromerMannA4() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_type_scat_Cromer_Mann_a4", "atom_type_scat_cromer_mann_a4")); } /** * The set of data items used to define Cromer-Mann coefficients * for generation of (0.0 < s < 2.0 Å^-1^) X-ray scattering factors. * * f(s) = c + Sum(a~i~ * exp(-b~i~ * s^2^), i=1:4) * * where s = sin(θ)/λ and θ is the diffraction angle and λ is the wavelength * of the incident radiation in angstroms. * * Ref: International Tables for X-ray Crystallography, Vol. IV * (1974) Table 2.2B * or International Tables for Crystallography, Vol. C * (1991) Tables 6.1.1.4 and 6.1.1.5 * @return FloatColumn */ public FloatColumn getScatCromerMannB1() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_type_scat_Cromer_Mann_b1", "atom_type_scat_cromer_mann_b1")); } /** * The set of data items used to define Cromer-Mann coefficients * for generation of (0.0 < s < 2.0 Å^-1^) X-ray scattering factors. * * f(s) = c + Sum(a~i~ * exp(-b~i~ * s^2^), i=1:4) * * where s = sin(θ)/λ and θ is the diffraction angle and λ is the wavelength * of the incident radiation in angstroms. * * Ref: International Tables for X-ray Crystallography, Vol. IV * (1974) Table 2.2B * or International Tables for Crystallography, Vol. C * (1991) Tables 6.1.1.4 and 6.1.1.5 * @return FloatColumn */ public FloatColumn getCromerMannB1() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_type_scat_Cromer_Mann_b1", "atom_type_scat_cromer_mann_b1")); } /** * The set of data items used to define Cromer-Mann coefficients * for generation of (0.0 < s < 2.0 Å^-1^) X-ray scattering factors. * * f(s) = c + Sum(a~i~ * exp(-b~i~ * s^2^), i=1:4) * * where s = sin(θ)/λ and θ is the diffraction angle and λ is the wavelength * of the incident radiation in angstroms. * * Ref: International Tables for X-ray Crystallography, Vol. IV * (1974) Table 2.2B * or International Tables for Crystallography, Vol. C * (1991) Tables 6.1.1.4 and 6.1.1.5 * @return FloatColumn */ public FloatColumn getScatCromerMannB2() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_type_scat_Cromer_Mann_b2", "atom_type_scat_cromer_mann_b2")); } /** * The set of data items used to define Cromer-Mann coefficients * for generation of (0.0 < s < 2.0 Å^-1^) X-ray scattering factors. * * f(s) = c + Sum(a~i~ * exp(-b~i~ * s^2^), i=1:4) * * where s = sin(θ)/λ and θ is the diffraction angle and λ is the wavelength * of the incident radiation in angstroms. * * Ref: International Tables for X-ray Crystallography, Vol. IV * (1974) Table 2.2B * or International Tables for Crystallography, Vol. C * (1991) Tables 6.1.1.4 and 6.1.1.5 * @return FloatColumn */ public FloatColumn getCromerMannB2() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_type_scat_Cromer_Mann_b2", "atom_type_scat_cromer_mann_b2")); } /** * The set of data items used to define Cromer-Mann coefficients * for generation of (0.0 < s < 2.0 Å^-1^) X-ray scattering factors. * * f(s) = c + Sum(a~i~ * exp(-b~i~ * s^2^), i=1:4) * * where s = sin(θ)/λ and θ is the diffraction angle and λ is the wavelength * of the incident radiation in angstroms. * * Ref: International Tables for X-ray Crystallography, Vol. IV * (1974) Table 2.2B * or International Tables for Crystallography, Vol. C * (1991) Tables 6.1.1.4 and 6.1.1.5 * @return FloatColumn */ public FloatColumn getScatCromerMannB3() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_type_scat_Cromer_Mann_b3", "atom_type_scat_cromer_mann_b3")); } /** * The set of data items used to define Cromer-Mann coefficients * for generation of (0.0 < s < 2.0 Å^-1^) X-ray scattering factors. * * f(s) = c + Sum(a~i~ * exp(-b~i~ * s^2^), i=1:4) * * where s = sin(θ)/λ and θ is the diffraction angle and λ is the wavelength * of the incident radiation in angstroms. * * Ref: International Tables for X-ray Crystallography, Vol. IV * (1974) Table 2.2B * or International Tables for Crystallography, Vol. C * (1991) Tables 6.1.1.4 and 6.1.1.5 * @return FloatColumn */ public FloatColumn getCromerMannB3() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_type_scat_Cromer_Mann_b3", "atom_type_scat_cromer_mann_b3")); } /** * The set of data items used to define Cromer-Mann coefficients * for generation of (0.0 < s < 2.0 Å^-1^) X-ray scattering factors. * * f(s) = c + Sum(a~i~ * exp(-b~i~ * s^2^), i=1:4) * * where s = sin(θ)/λ and θ is the diffraction angle and λ is the wavelength * of the incident radiation in angstroms. * * Ref: International Tables for X-ray Crystallography, Vol. IV * (1974) Table 2.2B * or International Tables for Crystallography, Vol. C * (1991) Tables 6.1.1.4 and 6.1.1.5 * @return FloatColumn */ public FloatColumn getScatCromerMannB4() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_type_scat_Cromer_Mann_b4", "atom_type_scat_cromer_mann_b4")); } /** * The set of data items used to define Cromer-Mann coefficients * for generation of (0.0 < s < 2.0 Å^-1^) X-ray scattering factors. * * f(s) = c + Sum(a~i~ * exp(-b~i~ * s^2^), i=1:4) * * where s = sin(θ)/λ and θ is the diffraction angle and λ is the wavelength * of the incident radiation in angstroms. * * Ref: International Tables for X-ray Crystallography, Vol. IV * (1974) Table 2.2B * or International Tables for Crystallography, Vol. C * (1991) Tables 6.1.1.4 and 6.1.1.5 * @return FloatColumn */ public FloatColumn getCromerMannB4() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_type_scat_Cromer_Mann_b4", "atom_type_scat_cromer_mann_b4")); } /** * The set of data items used to define Cromer-Mann coefficients * for generation of (0.0 < s < 2.0 Å^-1^) X-ray scattering factors. * * f(s) = c + Sum(a~i~ * exp(-b~i~ * s^2^), i=1:4) * * where s = sin(θ)/λ and θ is the diffraction angle and λ is the wavelength * of the incident radiation in angstroms. * * Ref: International Tables for X-ray Crystallography, Vol. IV * (1974) Table 2.2B * or International Tables for Crystallography, Vol. C * (1991) Tables 6.1.1.4 and 6.1.1.5 * @return FloatColumn */ public FloatColumn getScatCromerMannC() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_type_scat_Cromer_Mann_c", "atom_type_scat_cromer_mann_c")); } /** * The set of data items used to define Cromer-Mann coefficients * for generation of (0.0 < s < 2.0 Å^-1^) X-ray scattering factors. * * f(s) = c + Sum(a~i~ * exp(-b~i~ * s^2^), i=1:4) * * where s = sin(θ)/λ and θ is the diffraction angle and λ is the wavelength * of the incident radiation in angstroms. * * Ref: International Tables for X-ray Crystallography, Vol. IV * (1974) Table 2.2B * or International Tables for Crystallography, Vol. C * (1991) Tables 6.1.1.4 and 6.1.1.5 * @return FloatColumn */ public FloatColumn getCromerMannC() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_type_scat_Cromer_Mann_c", "atom_type_scat_cromer_mann_c")); } /** * The imaginary component of the anomalous dispersion scattering factors * for this atom type and radiation by _diffrn_radiation_wavelength.value * @return FloatColumn */ public FloatColumn getScatDispersionImag() { return new DelegatingFloatColumn(parentBlock.getColumn("atom_type_scat_dispersion_imag")); } /** * The imaginary component of the anomalous dispersion scattering factors * for this atom type and radiation by _diffrn_radiation_wavelength.value * @return FloatColumn */ public FloatColumn getDispersionImag() { return new DelegatingFloatColumn(parentBlock.getColumn("atom_type_scat_dispersion_imag")); } /** * The real component of the anomalous dispersion scattering factors * for this atom type and radiation by _diffrn_radiation_wavelength.value * @return FloatColumn */ public FloatColumn getScatDispersionReal() { return new DelegatingFloatColumn(parentBlock.getColumn("atom_type_scat_dispersion_real")); } /** * The real component of the anomalous dispersion scattering factors * for this atom type and radiation by _diffrn_radiation_wavelength.value * @return FloatColumn */ public FloatColumn getDispersionReal() { return new DelegatingFloatColumn(parentBlock.getColumn("atom_type_scat_dispersion_real")); } /** * Reference to source of real and imaginary dispersion * corrections for scattering factors used for this atom type. * @return StrColumn */ public StrColumn getScatDispersionSource() { return new DelegatingStrColumn(parentBlock.getColumn("atom_type_scat_dispersion_source")); } /** * Reference to source of real and imaginary dispersion * corrections for scattering factors used for this atom type. * @return StrColumn */ public StrColumn getDispersionSource() { return new DelegatingStrColumn(parentBlock.getColumn("atom_type_scat_dispersion_source")); } /** * The bound coherent scattering length for the atom type at the * isotopic composition used for the diffraction experiment. * @return FloatColumn */ public FloatColumn getScatLengthNeutron() { return new DelegatingFloatColumn(parentBlock.getColumn("atom_type_scat_length_neutron")); } /** * The bound coherent scattering length for the atom type at the * isotopic composition used for the diffraction experiment. * @return FloatColumn */ public FloatColumn getLengthNeutron() { return new DelegatingFloatColumn(parentBlock.getColumn("atom_type_scat_length_neutron")); } /** * Reference to source of scattering factors used for this atom type. * @return StrColumn */ public StrColumn getScatSource() { return new DelegatingStrColumn(parentBlock.getColumn("atom_type_scat_source")); } /** * Reference to source of scattering factors used for this atom type. * @return StrColumn */ public StrColumn getSource() { return new DelegatingStrColumn(parentBlock.getColumn("atom_type_scat_source")); } /** * Deprecated. Data items from the ATOM_SCAT_VERSUS_STOL category should be * used instead of this item. * * A table of scattering factors as a function of sin(θ)/λ (sin theta over * lambda, stol). This table should be well-commented to indicate the items * present. Regularly formatted lists are strongly recommended. * @return StrColumn */ public StrColumn getScatVersusStolList() { return new DelegatingStrColumn(parentBlock.getColumn("atom_type_scat_versus_stol_list")); } /** * Deprecated. Data items from the ATOM_SCAT_VERSUS_STOL category should be * used instead of this item. * * A table of scattering factors as a function of sin(θ)/λ (sin theta over * lambda, stol). This table should be well-commented to indicate the items * present. Regularly formatted lists are strongly recommended. * @return StrColumn */ public StrColumn getVersusStolList() { return new DelegatingStrColumn(parentBlock.getColumn("atom_type_scat_versus_stol_list")); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/core/AtomTypeScat.java000066400000000000000000000465241476632315300313710ustar00rootroot00000000000000package org.rcsb.cif.schema.core; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class AtomTypeScat extends DelegatingCategory.DelegatingCifCoreCategory { private static final String NAME = "atom_type_scat"; public AtomTypeScat(CifCoreBlock parentBlock) { super(NAME, parentBlock); } /** * The set of Cromer-Mann coefficients for generating X-ray scattering * factors. [ c, a1, b1, a2, b2, a3, b3, a4, b4 ] * Ref: International Tables for Crystallography, Vol. C * (1991) Table 6.1.1.4 * @return FloatColumn */ public FloatColumn getCromerMannCoeffs() { return new DelegatingFloatColumn(parentBlock.getColumn("atom_type_scat_cromer_mann_coeffs")); } /** * The anomalous dispersion scattering factor in its complex form * for this atom type and radiation by _diffrn_radiation_wavelength.value * @return StrColumn */ public StrColumn getDispersion() { return new DelegatingStrColumn(parentBlock.getColumn("atom_type_scat_dispersion")); } /** * The imaginary component of the anomalous dispersion scattering factors * for this atom type and Cu Kα radiation. * @return FloatColumn */ public FloatColumn getDispersionImagCu() { return new DelegatingFloatColumn(parentBlock.getColumn("atom_type_scat_dispersion_imag_cu")); } /** * The imaginary component of the anomalous dispersion scattering factors * for this atom type and Mo Kα radiation. * @return FloatColumn */ public FloatColumn getDispersionImagMo() { return new DelegatingFloatColumn(parentBlock.getColumn("atom_type_scat_dispersion_imag_mo")); } /** * The real component of the anomalous dispersion scattering factors * for this atom type and Cu Kα radiation. * @return FloatColumn */ public FloatColumn getDispersionRealCu() { return new DelegatingFloatColumn(parentBlock.getColumn("atom_type_scat_dispersion_real_cu")); } /** * The real component of the anomalous dispersion scattering factors * for this atom type and Mo Kα radiation. * @return FloatColumn */ public FloatColumn getDispersionRealMo() { return new DelegatingFloatColumn(parentBlock.getColumn("atom_type_scat_dispersion_real_mo")); } /** * The set of polynomial coefficients for generating X-ray scattering factors: * [ a_0, a_1, ... , a_N ]. * * f(s; Z) = exp(Sum(a~i~ * s^i^), i=0:N) * * where s = sin(θ)/λ and θ is the diffraction angle and λ is the wavelength * of the incident radiation in angstroms. * @return FloatColumn */ public FloatColumn getExponentialPolynomialCoefs() { return new DelegatingFloatColumn(parentBlock.getColumn("atom_type_scat_exponential_polynomial_coefs")); } /** * Standard uncertainty of _atom_type_scat.exponential_polynomial_coefs. * @return FloatColumn */ public FloatColumn getExponentialPolynomialCoefsSu() { return new DelegatingFloatColumn(parentBlock.getColumn("atom_type_scat_exponential_polynomial_coefs_su")); } /** * The inclusive lower limit of s for which the corresponding exponential * polynomial coefficients are valid. * * See _atom_type_scat.exponential_polynomial_coefs. * @return FloatColumn */ public FloatColumn getExponentialPolynomialLowerLimit() { return new DelegatingFloatColumn(parentBlock.getColumn("atom_type_scat_exponential_polynomial_lower_limit")); } /** * The exclusive upper limit of s for which the corresponding exponential * polynomial coefficients are valid. * * See _atom_type_scat.exponential_polynomial_coefs. * @return FloatColumn */ public FloatColumn getExponentialPolynomialUpperLimit() { return new DelegatingFloatColumn(parentBlock.getColumn("atom_type_scat_exponential_polynomial_upper_limit")); } /** * The set of Gaussian coefficients for generating X-ray scattering factors: * [ c, a_1, b_1, a_2, b_2, ... , a_N, b_N ]. * * f(s; Z) = c + Sum(a~i~ * exp(-b~i~ * s^2^), i=1:N) * * where s = sin(θ)/λ and θ is the diffraction angle and λ is the wavelength * of the incident radiation in angstroms. * @return FloatColumn */ public FloatColumn getGaussianCoefs() { return new DelegatingFloatColumn(parentBlock.getColumn("atom_type_scat_gaussian_coefs")); } /** * Standard uncertainty of _atom_type_scat.Gaussian_coefs. * @return FloatColumn */ public FloatColumn getGaussianCoefsSu() { return new DelegatingFloatColumn(parentBlock.getColumn("atom_type_scat_gaussian_coefs_su")); } /** * The inclusive lower limit of s for which the corresponding Gaussian * coefficients are valid. * * See _atom_type_scat.Gaussian_coefs. * @return FloatColumn */ public FloatColumn getGaussianLowerLimit() { return new DelegatingFloatColumn(parentBlock.getColumn("atom_type_scat_gaussian_lower_limit")); } /** * The exclusive upper limit of s for which the corresponding Gaussian * coefficients are valid. * * See _atom_type_scat.Gaussian_coefs. * @return FloatColumn */ public FloatColumn getGaussianUpperLimit() { return new DelegatingFloatColumn(parentBlock.getColumn("atom_type_scat_gaussian_upper_limit")); } /** * The set of data items used to define Fox et al. coefficients * for generation of high angle (2.0 < s < 6.0 Å^-1^) X-ray scattering factors. * * f(s) = exp(Sum(c~i~ * s^i^, i=0:3)) * * where s = sin(θ)/λ and θ is the diffraction angle and λ is the wavelength * of the incident radiation in angstroms. * * Ref: International Tables for Crystallography, Vol. C * (1991) Table 6.1.1.5 * @return FloatColumn */ public FloatColumn getHiAngFoxC0() { return new DelegatingFloatColumn(parentBlock.getColumn("atom_type_scat_hi_ang_fox_c0")); } /** * The set of data items used to define Fox et al. coefficients * for generation of high angle (2.0 < s < 6.0 Å^-1^) X-ray scattering factors. * * f(s) = exp(Sum(c~i~ * s^i^, i=0:3)) * * where s = sin(θ)/λ and θ is the diffraction angle and λ is the wavelength * of the incident radiation in angstroms. * * Ref: International Tables for Crystallography, Vol. C * (1991) Table 6.1.1.5 * @return FloatColumn */ public FloatColumn getHiAngFoxC1() { return new DelegatingFloatColumn(parentBlock.getColumn("atom_type_scat_hi_ang_fox_c1")); } /** * The set of data items used to define Fox et al. coefficients * for generation of high angle (2.0 < s < 6.0 Å^-1^) X-ray scattering factors. * * f(s) = exp(Sum(c~i~ * s^i^, i=0:3)) * * where s = sin(θ)/λ and θ is the diffraction angle and λ is the wavelength * of the incident radiation in angstroms. * * Ref: International Tables for Crystallography, Vol. C * (1991) Table 6.1.1.5 * @return FloatColumn */ public FloatColumn getHiAngFoxC2() { return new DelegatingFloatColumn(parentBlock.getColumn("atom_type_scat_hi_ang_fox_c2")); } /** * The set of data items used to define Fox et al. coefficients * for generation of high angle (2.0 < s < 6.0 Å^-1^) X-ray scattering factors. * * f(s) = exp(Sum(c~i~ * s^i^, i=0:3)) * * where s = sin(θ)/λ and θ is the diffraction angle and λ is the wavelength * of the incident radiation in angstroms. * * Ref: International Tables for Crystallography, Vol. C * (1991) Table 6.1.1.5 * @return FloatColumn */ public FloatColumn getHiAngFoxC3() { return new DelegatingFloatColumn(parentBlock.getColumn("atom_type_scat_hi_ang_fox_c3")); } /** * The set of Fox et al. coefficients for generating high angle * X-ray scattering factors. [ c0, c1, c2, c3 ] * Ref: International Tables for Crystallography, Vol. C * (1991) Table 6.1.1.5 * @return FloatColumn */ public FloatColumn getHiAngFoxCoeffs() { return new DelegatingFloatColumn(parentBlock.getColumn("atom_type_scat_hi_ang_fox_coeffs")); } /** * The set of Gaussian coefficients for use in the inverse Mott-Bethe * relationship for generating X-ray scattering factors: * [ e, c_1, d_1, c_2, d_2, ... , c_N, d_N ]. * * f(s; Z) = * Z - 8π * a~0~ * s^2^ * (e + Sum( c~i~ * exp(-d~i~ * s^2^), i=1:N)) * * where s = sin(θ)/λ, a~0~ is the Bohr radius, and Z is the atomic number. * θ is the diffraction angle and λ is the wavelength of the incident * radiation in angstroms. * @return FloatColumn */ public FloatColumn getInvMottBetheCoefs() { return new DelegatingFloatColumn(parentBlock.getColumn("atom_type_scat_inv_mott_bethe_coefs")); } /** * Standard uncertainty of _atom_type_scat.inv_Mott_Bethe_coefs. * @return FloatColumn */ public FloatColumn getInvMottBetheCoefsSu() { return new DelegatingFloatColumn(parentBlock.getColumn("atom_type_scat_inv_mott_bethe_coefs_su")); } /** * The inclusive lower limit of s for which the corresponding Gaussian * coefficients are valid. * * See _atom_type_scat.inv_Mott_Bethe_coefs. * @return FloatColumn */ public FloatColumn getInvMottBetheLowerLimit() { return new DelegatingFloatColumn(parentBlock.getColumn("atom_type_scat_inv_mott_bethe_lower_limit")); } /** * The exclusive upper limit of s for which the corresponding Gaussian * coefficients are valid. * * See _atom_type_scat.inv_Mott_Bethe_coefs. * @return FloatColumn */ public FloatColumn getInvMottBetheUpperLimit() { return new DelegatingFloatColumn(parentBlock.getColumn("atom_type_scat_inv_mott_bethe_upper_limit")); } /** * The identity of the atom specie(s) representing this atom type. * See _atom_type.symbol for further details. * @return StrColumn */ public StrColumn getSymbol() { return new DelegatingStrColumn(parentBlock.getColumn("atom_type_scat_symbol")); } /** * The set of data items used to define Cromer-Mann coefficients * for generation of (0.0 < s < 2.0 Å^-1^) X-ray scattering factors. * * f(s) = c + Sum(a~i~ * exp(-b~i~ * s^2^), i=1:4) * * where s = sin(θ)/λ and θ is the diffraction angle and λ is the wavelength * of the incident radiation in angstroms. * * Ref: International Tables for X-ray Crystallography, Vol. IV * (1974) Table 2.2B * or International Tables for Crystallography, Vol. C * (1991) Tables 6.1.1.4 and 6.1.1.5 * @return FloatColumn */ public FloatColumn getCromerMannA1() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_type_scat_Cromer_Mann_a1", "atom_type_scat_cromer_mann_a1")); } /** * The set of data items used to define Cromer-Mann coefficients * for generation of (0.0 < s < 2.0 Å^-1^) X-ray scattering factors. * * f(s) = c + Sum(a~i~ * exp(-b~i~ * s^2^), i=1:4) * * where s = sin(θ)/λ and θ is the diffraction angle and λ is the wavelength * of the incident radiation in angstroms. * * Ref: International Tables for X-ray Crystallography, Vol. IV * (1974) Table 2.2B * or International Tables for Crystallography, Vol. C * (1991) Tables 6.1.1.4 and 6.1.1.5 * @return FloatColumn */ public FloatColumn getCromerMannA2() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_type_scat_Cromer_Mann_a2", "atom_type_scat_cromer_mann_a2")); } /** * The set of data items used to define Cromer-Mann coefficients * for generation of (0.0 < s < 2.0 Å^-1^) X-ray scattering factors. * * f(s) = c + Sum(a~i~ * exp(-b~i~ * s^2^), i=1:4) * * where s = sin(θ)/λ and θ is the diffraction angle and λ is the wavelength * of the incident radiation in angstroms. * * Ref: International Tables for X-ray Crystallography, Vol. IV * (1974) Table 2.2B * or International Tables for Crystallography, Vol. C * (1991) Tables 6.1.1.4 and 6.1.1.5 * @return FloatColumn */ public FloatColumn getCromerMannA3() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_type_scat_Cromer_Mann_a3", "atom_type_scat_cromer_mann_a3")); } /** * The set of data items used to define Cromer-Mann coefficients * for generation of (0.0 < s < 2.0 Å^-1^) X-ray scattering factors. * * f(s) = c + Sum(a~i~ * exp(-b~i~ * s^2^), i=1:4) * * where s = sin(θ)/λ and θ is the diffraction angle and λ is the wavelength * of the incident radiation in angstroms. * * Ref: International Tables for X-ray Crystallography, Vol. IV * (1974) Table 2.2B * or International Tables for Crystallography, Vol. C * (1991) Tables 6.1.1.4 and 6.1.1.5 * @return FloatColumn */ public FloatColumn getCromerMannA4() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_type_scat_Cromer_Mann_a4", "atom_type_scat_cromer_mann_a4")); } /** * The set of data items used to define Cromer-Mann coefficients * for generation of (0.0 < s < 2.0 Å^-1^) X-ray scattering factors. * * f(s) = c + Sum(a~i~ * exp(-b~i~ * s^2^), i=1:4) * * where s = sin(θ)/λ and θ is the diffraction angle and λ is the wavelength * of the incident radiation in angstroms. * * Ref: International Tables for X-ray Crystallography, Vol. IV * (1974) Table 2.2B * or International Tables for Crystallography, Vol. C * (1991) Tables 6.1.1.4 and 6.1.1.5 * @return FloatColumn */ public FloatColumn getCromerMannB1() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_type_scat_Cromer_Mann_b1", "atom_type_scat_cromer_mann_b1")); } /** * The set of data items used to define Cromer-Mann coefficients * for generation of (0.0 < s < 2.0 Å^-1^) X-ray scattering factors. * * f(s) = c + Sum(a~i~ * exp(-b~i~ * s^2^), i=1:4) * * where s = sin(θ)/λ and θ is the diffraction angle and λ is the wavelength * of the incident radiation in angstroms. * * Ref: International Tables for X-ray Crystallography, Vol. IV * (1974) Table 2.2B * or International Tables for Crystallography, Vol. C * (1991) Tables 6.1.1.4 and 6.1.1.5 * @return FloatColumn */ public FloatColumn getCromerMannB2() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_type_scat_Cromer_Mann_b2", "atom_type_scat_cromer_mann_b2")); } /** * The set of data items used to define Cromer-Mann coefficients * for generation of (0.0 < s < 2.0 Å^-1^) X-ray scattering factors. * * f(s) = c + Sum(a~i~ * exp(-b~i~ * s^2^), i=1:4) * * where s = sin(θ)/λ and θ is the diffraction angle and λ is the wavelength * of the incident radiation in angstroms. * * Ref: International Tables for X-ray Crystallography, Vol. IV * (1974) Table 2.2B * or International Tables for Crystallography, Vol. C * (1991) Tables 6.1.1.4 and 6.1.1.5 * @return FloatColumn */ public FloatColumn getCromerMannB3() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_type_scat_Cromer_Mann_b3", "atom_type_scat_cromer_mann_b3")); } /** * The set of data items used to define Cromer-Mann coefficients * for generation of (0.0 < s < 2.0 Å^-1^) X-ray scattering factors. * * f(s) = c + Sum(a~i~ * exp(-b~i~ * s^2^), i=1:4) * * where s = sin(θ)/λ and θ is the diffraction angle and λ is the wavelength * of the incident radiation in angstroms. * * Ref: International Tables for X-ray Crystallography, Vol. IV * (1974) Table 2.2B * or International Tables for Crystallography, Vol. C * (1991) Tables 6.1.1.4 and 6.1.1.5 * @return FloatColumn */ public FloatColumn getCromerMannB4() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_type_scat_Cromer_Mann_b4", "atom_type_scat_cromer_mann_b4")); } /** * The set of data items used to define Cromer-Mann coefficients * for generation of (0.0 < s < 2.0 Å^-1^) X-ray scattering factors. * * f(s) = c + Sum(a~i~ * exp(-b~i~ * s^2^), i=1:4) * * where s = sin(θ)/λ and θ is the diffraction angle and λ is the wavelength * of the incident radiation in angstroms. * * Ref: International Tables for X-ray Crystallography, Vol. IV * (1974) Table 2.2B * or International Tables for Crystallography, Vol. C * (1991) Tables 6.1.1.4 and 6.1.1.5 * @return FloatColumn */ public FloatColumn getCromerMannC() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_type_scat_Cromer_Mann_c", "atom_type_scat_cromer_mann_c")); } /** * The imaginary component of the anomalous dispersion scattering factors * for this atom type and radiation by _diffrn_radiation_wavelength.value * @return FloatColumn */ public FloatColumn getDispersionImag() { return new DelegatingFloatColumn(parentBlock.getColumn("atom_type_scat_dispersion_imag")); } /** * The real component of the anomalous dispersion scattering factors * for this atom type and radiation by _diffrn_radiation_wavelength.value * @return FloatColumn */ public FloatColumn getDispersionReal() { return new DelegatingFloatColumn(parentBlock.getColumn("atom_type_scat_dispersion_real")); } /** * Reference to source of real and imaginary dispersion * corrections for scattering factors used for this atom type. * @return StrColumn */ public StrColumn getDispersionSource() { return new DelegatingStrColumn(parentBlock.getColumn("atom_type_scat_dispersion_source")); } /** * The bound coherent scattering length for the atom type at the * isotopic composition used for the diffraction experiment. * @return FloatColumn */ public FloatColumn getLengthNeutron() { return new DelegatingFloatColumn(parentBlock.getColumn("atom_type_scat_length_neutron")); } /** * Reference to source of scattering factors used for this atom type. * @return StrColumn */ public StrColumn getSource() { return new DelegatingStrColumn(parentBlock.getColumn("atom_type_scat_source")); } /** * Deprecated. Data items from the ATOM_SCAT_VERSUS_STOL category should be * used instead of this item. * * A table of scattering factors as a function of sin(θ)/λ (sin theta over * lambda, stol). This table should be well-commented to indicate the items * present. Regularly formatted lists are strongly recommended. * @return StrColumn */ public StrColumn getVersusStolList() { return new DelegatingStrColumn(parentBlock.getColumn("atom_type_scat_versus_stol_list")); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/core/Audit.java000066400000000000000000000072711476632315300300560ustar00rootroot00000000000000package org.rcsb.cif.schema.core; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class Audit extends DelegatingCategory.DelegatingCifCoreCategory { private static final String NAME = "audit"; public Audit(CifCoreBlock parentBlock) { super(NAME, parentBlock); } /** * The digital object identifier (DOI) registered to identify * the data set publication represented by the current * data block. This can be used as a unique identifier for * the data block so long as the code used is a valid DOI * (i.e. begins with a valid publisher prefix assigned by a * Registration Agency and a suffix guaranteed to be unique * by the publisher) and has had its metadata deposited * with a DOI Registration Agency. * * A DOI is a unique character string identifying any * object of intellectual property. It provides a * persistent identifier for an object on a digital network * and permits the association of related current data in a * structured extensible way. A DOI is an implementation * of the Internet concepts of Uniform Resource Name and * Universal Resource Locator managed according to the * specifications of the International DOI Foundation * (see https://www.doi.org/). * @return StrColumn */ public StrColumn getBlockDoi() { return new DelegatingStrColumn(parentBlock.getColumn("audit_block_doi")); } /** * The timestamp of the data revision. * @return StrColumn */ public StrColumn getCreationDate() { return new DelegatingStrColumn(parentBlock.getColumn("audit_creation_date")); } /** * A description of how the revision was applied to the data. * @return StrColumn */ public StrColumn getCreationMethod() { return new DelegatingStrColumn(parentBlock.getColumn("audit_creation_method")); } /** * This data item identifies the type of information contained in the * data block. Software written for one schema will not, in general, * correctly interpret datafiles written against a different schema. * * Specifically, each value of _audit.schema corresponds to a list * of categories that were (potentially implicitly) restricted to a * single packet in the default Base schema, but which can contain * multiple packets in the specified schema. All categories * containing child keys of the listed categories may also contain * multiple packets and do not need to be listed. * * The category list for each schema may instead be determined from * examination of the dictionaries that this data block conforms to * (see _audit_conform.dict_name). * @return StrColumn */ public StrColumn getSchema() { return new DelegatingStrColumn(parentBlock.getColumn("audit_schema")); } /** * A description of the revision applied to the data. * @return StrColumn */ public StrColumn getUpdateRecord() { return new DelegatingStrColumn(parentBlock.getColumn("audit_update_record")); } /** * A unique block code identifier for each revision. * @return StrColumn */ public StrColumn getRevisionId() { return new DelegatingStrColumn(parentBlock.getAliasedColumn("audit_revision_id", "audit_block_code")); } /** * A unique block code identifier for each revision. * @return StrColumn */ public StrColumn getBlockCode() { return new DelegatingStrColumn(parentBlock.getAliasedColumn("audit_revision_id", "audit_block_code")); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/core/AuditAuthor.java000066400000000000000000000065541476632315300312440ustar00rootroot00000000000000package org.rcsb.cif.schema.core; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class AuditAuthor extends DelegatingCategory.DelegatingCifCoreCategory { private static final String NAME = "audit_author"; public AuditAuthor(CifCoreBlock parentBlock) { super(NAME, parentBlock); } /** * The address of an author of this data block. If there are * multiple authors, _audit_author.address is looped with * _audit_author.name. * @return StrColumn */ public StrColumn getAddress() { return new DelegatingStrColumn(parentBlock.getColumn("audit_author_address")); } /** * The electronic mail address of an author of the data block, in a form * recognizable to international networks. The format of e-mail addresses is * given in Section 3.4, Address Specification, of Internet Message Format, * RFC 2822, P. Resnick (Editor), Network Standards Group, April 2001. * @return StrColumn */ public StrColumn getEmail() { return new DelegatingStrColumn(parentBlock.getColumn("audit_author_email")); } /** * Facsimile telephone number of an author of the data block. * The recommended style is the international dialing prefix, followed * by the area code in parentheses, followed by the local number with * no spaces. The earlier convention of including the international * dialing prefix in parentheses is no longer recommended. * @return StrColumn */ public StrColumn getFax() { return new DelegatingStrColumn(parentBlock.getColumn("audit_author_fax")); } /** * Arbitrary identifier for this author. * @return StrColumn */ public StrColumn getId() { return new DelegatingStrColumn(parentBlock.getColumn("audit_author_id")); } /** * Identifier in the ORCID Registry of a publication * author. ORCID is an open, non-profit, community-driven * service to provide a registry of unique researcher * identifiers (https://orcid.org/). * @return StrColumn */ public StrColumn getIdOrcid() { return new DelegatingStrColumn(parentBlock.getColumn("audit_author_id_orcid")); } /** * The name of an author of this data block. If there are multiple * authors, _audit_author.name is looped with _audit_author.address. * The family name(s), followed by a comma and including any * dynastic components, precedes the first name(s) or initial(s). * For authors with only one name, provide the full name without * abbreviation. * @return StrColumn */ public StrColumn getName() { return new DelegatingStrColumn(parentBlock.getColumn("audit_author_name")); } /** * Telephone number of an author of the data block. * The recommended style is the international dialing prefix, * followed by the area code in parentheses, followed by the * local number and any extension number prefixed by 'x', with * no spaces. The earlier convention of including the international * dialing prefix in parentheses is no longer recommended. * @return StrColumn */ public StrColumn getPhone() { return new DelegatingStrColumn(parentBlock.getColumn("audit_author_phone")); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/core/AuditAuthorRole.java000066400000000000000000000027501476632315300320600ustar00rootroot00000000000000package org.rcsb.cif.schema.core; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class AuditAuthorRole extends DelegatingCategory.DelegatingCifCoreCategory { private static final String NAME = "audit_author_role"; public AuditAuthorRole(CifCoreBlock parentBlock) { super(NAME, parentBlock); } /** * Unique identifier for the author for whom a role is identified. * This may be repeated where an author took on multiple roles. * The identifier for the author is drawn from the list of authors * given in the AUDIT_AUTHOR category. * @return StrColumn */ public StrColumn getId() { return new DelegatingStrColumn(parentBlock.getColumn("audit_author_role_id")); } /** * The role taken by the author identified by _audit_author_role.id, * drawn from a predefined list. Additional details can be provided * in _audit_author_role.special_details * @return StrColumn */ public StrColumn getRole() { return new DelegatingStrColumn(parentBlock.getColumn("audit_author_role_role")); } /** * Description of the contribution of the author identified by * _audit_author_role.id. * @return StrColumn */ public StrColumn getSpecialDetails() { return new DelegatingStrColumn(parentBlock.getColumn("audit_author_role_special_details")); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/core/AuditConform.java000066400000000000000000000023671476632315300314030ustar00rootroot00000000000000package org.rcsb.cif.schema.core; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class AuditConform extends DelegatingCategory.DelegatingCifCoreCategory { private static final String NAME = "audit_conform"; public AuditConform(CifCoreBlock parentBlock) { super(NAME, parentBlock); } /** * File name or uniform resource locator (URL) where the * conformant data dictionary resides. * @return StrColumn */ public StrColumn getDictLocation() { return new DelegatingStrColumn(parentBlock.getColumn("audit_conform_dict_location")); } /** * Name identifying highest-level data dictionary defining * data names used in this file. * @return StrColumn */ public StrColumn getDictName() { return new DelegatingStrColumn(parentBlock.getColumn("audit_conform_dict_name")); } /** * Code for the version of data dictionary defining data names * used in this file. * @return StrColumn */ public StrColumn getDictVersion() { return new DelegatingStrColumn(parentBlock.getColumn("audit_conform_dict_version")); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/core/AuditContactAuthor.java000066400000000000000000000060711476632315300325520ustar00rootroot00000000000000package org.rcsb.cif.schema.core; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class AuditContactAuthor extends DelegatingCategory.DelegatingCifCoreCategory { private static final String NAME = "audit_contact_author"; public AuditContactAuthor(CifCoreBlock parentBlock) { super(NAME, parentBlock); } /** * The mailing address of the author of the data block to whom * correspondence should be addressed. * @return StrColumn */ public StrColumn getAddress() { return new DelegatingStrColumn(parentBlock.getColumn("audit_contact_author_address")); } /** * The electronic mail address of the author of the data block * to whom correspondence should be addressed, in a form * recognizable to international networks. The format of e-mail * addresses is given in Section 3.4, Address Specification, of * Internet Message Format, RFC 2822, P. Resnick (Editor), * Network Standards Group, April 2001. * @return StrColumn */ public StrColumn getEmail() { return new DelegatingStrColumn(parentBlock.getColumn("audit_contact_author_email")); } /** * Facsimile telephone number of the author submitting the manuscript * and data block. * The recommended style is the international dialing prefix, followed * by the area code in parentheses, followed by the local number with * no spaces. The earlier convention of including the international * dialing prefix in parentheses is no longer recommended. * @return StrColumn */ public StrColumn getFax() { return new DelegatingStrColumn(parentBlock.getColumn("audit_contact_author_fax")); } /** * Arbitrary identifier for this author. * @return StrColumn */ public StrColumn getId() { return new DelegatingStrColumn(parentBlock.getColumn("audit_contact_author_id")); } /** * The name of the author of the data block to whom correspondence * should be addressed. The family name(s), followed by a comma and * including any dynastic components, precedes the first name(s) or * initial(s). For authors with only one name, provide the full name * without abbreviation. * @return StrColumn */ public StrColumn getName() { return new DelegatingStrColumn(parentBlock.getColumn("audit_contact_author_name")); } /** * Telephone number of author submitting the manuscript and data block. * The recommended style is the international dialing prefix, * followed by the area code in parentheses, followed by the * local number and any extension number prefixed by 'x', with * no spaces. The earlier convention of including the international * dialing prefix in parentheses is no longer recommended. * @return StrColumn */ public StrColumn getPhone() { return new DelegatingStrColumn(parentBlock.getColumn("audit_contact_author_phone")); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/core/AuditLink.java000066400000000000000000000021311476632315300306620ustar00rootroot00000000000000package org.rcsb.cif.schema.core; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class AuditLink extends DelegatingCategory.DelegatingCifCoreCategory { private static final String NAME = "audit_link"; public AuditLink(CifCoreBlock parentBlock) { super(NAME, parentBlock); } /** * The value of _audit.block_code associated with a data block * in the current file related to the current data block. The * special value '.' may be used to refer to the current data * block for completeness. * @return StrColumn */ public StrColumn getBlockCode() { return new DelegatingStrColumn(parentBlock.getColumn("audit_link_block_code")); } /** * Description of the relationship of the referenced data block * to the current one. * @return StrColumn */ public StrColumn getBlockDescription() { return new DelegatingStrColumn(parentBlock.getColumn("audit_link_block_description")); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/core/AuditSupport.java000066400000000000000000000062031476632315300314450ustar00rootroot00000000000000package org.rcsb.cif.schema.core; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class AuditSupport extends DelegatingCategory.DelegatingCifCoreCategory { private static final String NAME = "audit_support"; public AuditSupport(CifCoreBlock parentBlock) { super(NAME, parentBlock); } /** * The award number associated with this source of support. * @return StrColumn */ public StrColumn getAwardNumber() { return new DelegatingStrColumn(parentBlock.getColumn("audit_support_award_number")); } /** * The recipient of the support. May be an * individual or institution. * @return StrColumn */ public StrColumn getAwardRecipient() { return new DelegatingStrColumn(parentBlock.getColumn("audit_support_award_recipient")); } /** * Type or kind of award. * @return StrColumn */ public StrColumn getAwardType() { return new DelegatingStrColumn(parentBlock.getColumn("audit_support_award_type")); } /** * The name of the organization providing funding support for * the data collected and analysed in the data block. The * recommended source for such names is the Open Funder Registry * (https://gitlab.com/crossref/open_funder_registry). * @return StrColumn */ public StrColumn getFundingOrganization() { return new DelegatingStrColumn(parentBlock.getColumn("audit_support_funding_organization")); } /** * The Digital Object Identifier (DOI) associated with the * Organization providing funding support for * the data collected and analysed in the data block. In * accordance with CrossRef guidelines, the full URI of * the resolved page describing the funding organization * should be given (i.e. including the https://doi.org/ * component). * @return StrColumn */ public StrColumn getFundingOrganizationDoi() { return new DelegatingStrColumn(parentBlock.getColumn("audit_support_funding_organization_doi")); } /** * The Uniform Resource Locator (URL) associated with the funding organisation. * * The _audit_support.funding_organization_DOI data item should be provided * alongside this item when possible. * @return StrColumn */ public StrColumn getFundingOrganizationUrl() { return new DelegatingStrColumn(parentBlock.getColumn("audit_support_funding_organization_url")); } /** * An arbitrary unique identifier for each source of support for * the data collected and analysed in the data block. * @return StrColumn */ public StrColumn getId() { return new DelegatingStrColumn(parentBlock.getColumn("audit_support_id")); } /** * Details of the funding support that cannot be specified by other data items * from the AUDIT_SUPPORT category. * @return StrColumn */ public StrColumn getSpecialDetails() { return new DelegatingStrColumn(parentBlock.getColumn("audit_support_special_details")); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/core/Cell.java000066400000000000000000000472461476632315300276750ustar00rootroot00000000000000package org.rcsb.cif.schema.core; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class Cell extends DelegatingCategory.DelegatingCifCoreCategory { private static final String NAME = "cell"; public Cell(CifCoreBlock parentBlock) { super(NAME, parentBlock); } /** * The angle between the bounding cell axes. * @return FloatColumn */ public FloatColumn getAngleAlpha() { return new DelegatingFloatColumn(parentBlock.getColumn("cell_angle_alpha")); } /** * The angle between the bounding cell axes. * @return FloatColumn */ public FloatColumn getAngleBeta() { return new DelegatingFloatColumn(parentBlock.getColumn("cell_angle_beta")); } /** * The angle between the bounding cell axes. * @return FloatColumn */ public FloatColumn getAngleGamma() { return new DelegatingFloatColumn(parentBlock.getColumn("cell_angle_gamma")); } /** * Atomic mass of the contents of the unit cell. This calculated * from the atom sites present in the ATOM_TYPE list, rather than * the ATOM_SITE lists of atoms in the refined model. * @return FloatColumn */ public FloatColumn getAtomicMass() { return new DelegatingFloatColumn(parentBlock.getColumn("cell_atomic_mass")); } /** * The reciprocal space matrix for converting the U(ij) matrix of * atomic displacement parameters to a dimensionless beta(IJ) matrix. * The ADP factor in a structure factor expression: * * t = exp - 2π^2^ ( U11 h h a* a* + ...... 2 U23 k l b* c* ) * t = exp - 0.25 ( B11 h h a* a* + ...... 2 B23 k l b* c* ) * = exp - ( β11 h h + ............ 2 β23 k l ) * * The conversion of the U or B matrices to the β matrix * * β = C U C = C B C /8π^2^ * * where C is conversion matrix defined here. * @return FloatColumn */ public FloatColumn getConvertUijToBetaij() { return new DelegatingFloatColumn(parentBlock.getColumn("cell_convert_uij_to_betaij")); } /** * Standard uncertainty of _cell.convert_Uij_to_betaij. * @return FloatColumn */ public FloatColumn getConvertUijToBetaijSu() { return new DelegatingFloatColumn(parentBlock.getColumn("cell_convert_uij_to_betaij_su")); } /** * The reciprocal space matrix for converting the isotropic Uiso * atomic displacement parameter to the anisotropic matrix Uij. * * | 1 cos(γ*) cos(β*) | * U[i,j] = Uiso * | cos(γ*) 1 cos(α*) | * | cos(β*) cos(α*) 1 | * @return FloatColumn */ public FloatColumn getConvertUisoToUij() { return new DelegatingFloatColumn(parentBlock.getColumn("cell_convert_uiso_to_uij")); } /** * Standard uncertainty of _cell.convert_Uiso_to_Uij. * @return FloatColumn */ public FloatColumn getConvertUisoToUijSu() { return new DelegatingFloatColumn(parentBlock.getColumn("cell_convert_uiso_to_uij_su")); } /** * A pointer to the diffraction conditions to which this cell has been applied, * for example, to locate and extract diffraction peaks. These will normally be * the same conditions as those under which the cell was measured, but some * legacy data sets may have used a cell measured under differing conditions, * in which case those conditions should be indicated using the * _cell_measurement.condition_id data item. * @return StrColumn */ public StrColumn getDiffrnId() { return new DelegatingStrColumn(parentBlock.getColumn("cell_diffrn_id")); } /** * The number of the formula units in the unit cell as specified * by _chemical_formula.structural, _chemical_formula.moiety or * _chemical_formula.sum. * @return IntColumn */ public IntColumn getFormulaUnitsZ() { return new DelegatingIntColumn(parentBlock.getColumn("cell_formula_units_z")); } /** * The length of each cell axis. * @return FloatColumn */ public FloatColumn getLengthA() { return new DelegatingFloatColumn(parentBlock.getColumn("cell_length_a")); } /** * The length of each cell axis. * @return FloatColumn */ public FloatColumn getLengthB() { return new DelegatingFloatColumn(parentBlock.getColumn("cell_length_b")); } /** * The length of each cell axis. * @return FloatColumn */ public FloatColumn getLengthC() { return new DelegatingFloatColumn(parentBlock.getColumn("cell_length_c")); } /** * The direct space (covariant) metric tensor used to transform * vectors and coordinates from real (direct) to reciprocal space. * @return FloatColumn */ public FloatColumn getMetricTensor() { return new DelegatingFloatColumn(parentBlock.getColumn("cell_metric_tensor")); } /** * Orthogonal matrix of the crystal unit cell. Definition uses * Rollet's axial assignments with cell vectors a,b,c aligned * with orthogonal axes X,Y,Z so that c||Z and b in plane YZ. * @return FloatColumn */ public FloatColumn getOrthogonalMatrix() { return new DelegatingFloatColumn(parentBlock.getColumn("cell_orthogonal_matrix")); } /** * Reciprocal of the angle between _cell.length_b and _cell.length_c. * Ref: Buerger, M. J. (1942). X-ray Crystallography, p. 360. * New York: John Wiley & Sons Inc. * @return FloatColumn */ public FloatColumn getReciprocalAngleAlpha() { return new DelegatingFloatColumn(parentBlock.getColumn("cell_reciprocal_angle_alpha")); } /** * Reciprocal of the angle between _cell.length_a and _cell.length_c. * Ref: Buerger, M. J. (1942). X-ray Crystallography, p. 360. * New York: John Wiley & Sons Inc. * @return FloatColumn */ public FloatColumn getReciprocalAngleBeta() { return new DelegatingFloatColumn(parentBlock.getColumn("cell_reciprocal_angle_beta")); } /** * Reciprocal of the angle between _cell.length_a and _cell.length_b. * Ref: Buerger, M. J. (1942). X-ray Crystallography, p. 360. * New York: John Wiley & Sons Inc. * @return FloatColumn */ public FloatColumn getReciprocalAngleGamma() { return new DelegatingFloatColumn(parentBlock.getColumn("cell_reciprocal_angle_gamma")); } /** * Reciprocal of the _cell.length_a. * @return FloatColumn */ public FloatColumn getReciprocalLengthA() { return new DelegatingFloatColumn(parentBlock.getColumn("cell_reciprocal_length_a")); } /** * Reciprocal of the _cell.length_b. * @return FloatColumn */ public FloatColumn getReciprocalLengthB() { return new DelegatingFloatColumn(parentBlock.getColumn("cell_reciprocal_length_b")); } /** * Reciprocal of the _cell.length_c. * @return FloatColumn */ public FloatColumn getReciprocalLengthC() { return new DelegatingFloatColumn(parentBlock.getColumn("cell_reciprocal_length_c")); } /** * The reciprocal (contravariant) metric tensor used to transform * vectors and coordinates from reciprocal space to real (direct) * space. * @return FloatColumn */ public FloatColumn getReciprocalMetricTensor() { return new DelegatingFloatColumn(parentBlock.getColumn("cell_reciprocal_metric_tensor")); } /** * Standard uncertainty of _cell.reciprocal_metric_tensor. * @return FloatColumn */ public FloatColumn getReciprocalMetricTensorSu() { return new DelegatingFloatColumn(parentBlock.getColumn("cell_reciprocal_metric_tensor_su")); } /** * Orthogonal matrix of the reciprocal space. The matrix may be * used to transform the non-orthogonal vector h = (h,k,l) into * the orthogonal indices p = (p,q,r) * * M h = p * @return FloatColumn */ public FloatColumn getReciprocalOrthogonalMatrix() { return new DelegatingFloatColumn(parentBlock.getColumn("cell_reciprocal_orthogonal_matrix")); } /** * Standard uncertainty of _cell.reciprocal_orthogonal_matrix. * @return FloatColumn */ public FloatColumn getReciprocalOrthogonalMatrixSu() { return new DelegatingFloatColumn(parentBlock.getColumn("cell_reciprocal_orthogonal_matrix_su")); } /** * Reciprocal of the _cell.vector_a. * @return FloatColumn */ public FloatColumn getReciprocalVectorA() { return new DelegatingFloatColumn(parentBlock.getColumn("cell_reciprocal_vector_a")); } /** * Standard uncertainty of _cell.reciprocal_vector_a. * @return FloatColumn */ public FloatColumn getReciprocalVectorASu() { return new DelegatingFloatColumn(parentBlock.getColumn("cell_reciprocal_vector_a_su")); } /** * Reciprocal of the _cell.vector_b. * @return FloatColumn */ public FloatColumn getReciprocalVectorB() { return new DelegatingFloatColumn(parentBlock.getColumn("cell_reciprocal_vector_b")); } /** * Standard uncertainty of _cell.reciprocal_vector_b. * @return FloatColumn */ public FloatColumn getReciprocalVectorBSu() { return new DelegatingFloatColumn(parentBlock.getColumn("cell_reciprocal_vector_b_su")); } /** * Reciprocal of the _cell.vector_c. * @return FloatColumn */ public FloatColumn getReciprocalVectorC() { return new DelegatingFloatColumn(parentBlock.getColumn("cell_reciprocal_vector_c")); } /** * Standard uncertainty of _cell.reciprocal_vector_c. * @return FloatColumn */ public FloatColumn getReciprocalVectorCSu() { return new DelegatingFloatColumn(parentBlock.getColumn("cell_reciprocal_vector_c_su")); } /** * The cell vector along the x axis. * @return FloatColumn */ public FloatColumn getVectorA() { return new DelegatingFloatColumn(parentBlock.getColumn("cell_vector_a")); } /** * Standard uncertainty of _cell.vector_a. * @return FloatColumn */ public FloatColumn getVectorASu() { return new DelegatingFloatColumn(parentBlock.getColumn("cell_vector_a_su")); } /** * The cell vector along the y axis. * @return FloatColumn */ public FloatColumn getVectorB() { return new DelegatingFloatColumn(parentBlock.getColumn("cell_vector_b")); } /** * Standard uncertainty of _cell.vector_b. * @return FloatColumn */ public FloatColumn getVectorBSu() { return new DelegatingFloatColumn(parentBlock.getColumn("cell_vector_b_su")); } /** * The cell vector along the z axis. * @return FloatColumn */ public FloatColumn getVectorC() { return new DelegatingFloatColumn(parentBlock.getColumn("cell_vector_c")); } /** * Standard uncertainty of _cell.vector_c. * @return FloatColumn */ public FloatColumn getVectorCSu() { return new DelegatingFloatColumn(parentBlock.getColumn("cell_vector_c_su")); } /** * Volume of the crystal unit cell. * @return FloatColumn */ public FloatColumn getVolume() { return new DelegatingFloatColumn(parentBlock.getColumn("cell_volume")); } /** * Standard uncertainty of the angle between the bounding cell axes. * @return FloatColumn */ public FloatColumn getAngleAlphaEsd() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("cell_angle_alpha_esd", "cell_angle_alpha_su")); } /** * Standard uncertainty of the angle between the bounding cell axes. * @return FloatColumn */ public FloatColumn getAngleAlphaSu() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("cell_angle_alpha_esd", "cell_angle_alpha_su")); } /** * Standard uncertainty of the angle between the bounding cell axes. * @return FloatColumn */ public FloatColumn getBetaSu() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("cell_angle_beta_su", "cell_angle_beta_esd")); } /** * Standard uncertainty of the angle between the bounding cell axes. * @return FloatColumn */ public FloatColumn getAngleBetaEsd() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("cell_angle_beta_su", "cell_angle_beta_esd")); } /** * Standard uncertainty of the angle between the bounding cell axes. * @return FloatColumn */ public FloatColumn getAngleBetaSu() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("cell_angle_beta_su", "cell_angle_beta_esd")); } /** * Standard uncertainty of the angle between the bounding cell axes. * @return FloatColumn */ public FloatColumn getGammaSu() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("cell_angle_gamma_su", "cell_angle_gamma_esd")); } /** * Standard uncertainty of the angle between the bounding cell axes. * @return FloatColumn */ public FloatColumn getAngleGammaEsd() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("cell_angle_gamma_su", "cell_angle_gamma_esd")); } /** * Standard uncertainty of the angle between the bounding cell axes. * @return FloatColumn */ public FloatColumn getAngleGammaSu() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("cell_angle_gamma_su", "cell_angle_gamma_esd")); } /** * Standard uncertainty of the length of each cell axis. * @return FloatColumn */ public FloatColumn getLengthAEsd() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("cell_length_a_esd", "cell_length_a_su")); } /** * Standard uncertainty of the length of each cell axis. * @return FloatColumn */ public FloatColumn getLengthASu() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("cell_length_a_esd", "cell_length_a_su")); } /** * Standard uncertainty of the length of each cell axis. * @return FloatColumn */ public FloatColumn getLengthBEsd() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("cell_length_b_esd", "cell_length_b_su")); } /** * Standard uncertainty of the length of each cell axis. * @return FloatColumn */ public FloatColumn getLengthBSu() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("cell_length_b_esd", "cell_length_b_su")); } /** * Standard uncertainty of the length of each cell axis. * @return FloatColumn */ public FloatColumn getLengthCEsd() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("cell_length_c_esd", "cell_length_c_su")); } /** * Standard uncertainty of the length of each cell axis. * @return FloatColumn */ public FloatColumn getLengthCSu() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("cell_length_c_esd", "cell_length_c_su")); } /** * Standard uncertainty of _cell.reciprocal_angle_alpha. * @return FloatColumn */ public FloatColumn getReciprocalAngleAlphaEsd() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("cell_reciprocal_angle_alpha_esd", "cell_reciprocal_angle_alpha_su")); } /** * Standard uncertainty of _cell.reciprocal_angle_alpha. * @return FloatColumn */ public FloatColumn getReciprocalAngleAlphaSu() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("cell_reciprocal_angle_alpha_esd", "cell_reciprocal_angle_alpha_su")); } /** * Standard uncertainty of _cell.reciprocal_angle_beta. * @return FloatColumn */ public FloatColumn getReciprocalAngleBetaEsd() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("cell_reciprocal_angle_beta_esd", "cell_reciprocal_angle_beta_su")); } /** * Standard uncertainty of _cell.reciprocal_angle_beta. * @return FloatColumn */ public FloatColumn getReciprocalAngleBetaSu() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("cell_reciprocal_angle_beta_esd", "cell_reciprocal_angle_beta_su")); } /** * Standard uncertainty of _cell.reciprocal_angle_gamma. * @return FloatColumn */ public FloatColumn getReciprocalAngleGammaEsd() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("cell_reciprocal_angle_gamma_esd", "cell_reciprocal_angle_gamma_su")); } /** * Standard uncertainty of _cell.reciprocal_angle_gamma. * @return FloatColumn */ public FloatColumn getReciprocalAngleGammaSu() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("cell_reciprocal_angle_gamma_esd", "cell_reciprocal_angle_gamma_su")); } /** * Standard uncertainty of _cell.reciprocal_length_a. * @return FloatColumn */ public FloatColumn getReciprocalLengthAEsd() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("cell_reciprocal_length_a_esd", "cell_reciprocal_length_a_su")); } /** * Standard uncertainty of _cell.reciprocal_length_a. * @return FloatColumn */ public FloatColumn getReciprocalLengthASu() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("cell_reciprocal_length_a_esd", "cell_reciprocal_length_a_su")); } /** * Standard uncertainty of _cell.reciprocal_length_b. * @return FloatColumn */ public FloatColumn getReciprocalLengthBEsd() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("cell_reciprocal_length_b_esd", "cell_reciprocal_length_b_su")); } /** * Standard uncertainty of _cell.reciprocal_length_b. * @return FloatColumn */ public FloatColumn getReciprocalLengthBSu() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("cell_reciprocal_length_b_esd", "cell_reciprocal_length_b_su")); } /** * Standard uncertainty of _cell.reciprocal_length_c. * @return FloatColumn */ public FloatColumn getReciprocalLengthCEsd() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("cell_reciprocal_length_c_esd", "cell_reciprocal_length_c_su")); } /** * Standard uncertainty of _cell.reciprocal_length_c. * @return FloatColumn */ public FloatColumn getReciprocalLengthCSu() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("cell_reciprocal_length_c_esd", "cell_reciprocal_length_c_su")); } /** * Description of special aspects of the cell choice, noting * possible alternative settings. * @return StrColumn */ public StrColumn getDetails() { return new DelegatingStrColumn(parentBlock.getAliasedColumn("cell_details", "cell_special_details")); } /** * Description of special aspects of the cell choice, noting * possible alternative settings. * @return StrColumn */ public StrColumn getSpecialDetails() { return new DelegatingStrColumn(parentBlock.getAliasedColumn("cell_details", "cell_special_details")); } /** * Standard uncertainty of _cell.volume. * @return FloatColumn */ public FloatColumn getVolumeEsd() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("cell_volume_esd", "cell_volume_su")); } /** * Standard uncertainty of _cell.volume. * @return FloatColumn */ public FloatColumn getVolumeSu() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("cell_volume_esd", "cell_volume_su")); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/core/CellAngle.java000066400000000000000000000017271476632315300306360ustar00rootroot00000000000000package org.rcsb.cif.schema.core; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class CellAngle extends DelegatingCategory.DelegatingCifCoreCategory { private static final String NAME = "cell_angle"; public CellAngle(CifCoreBlock parentBlock) { super(NAME, parentBlock); } /** * Standard uncertainty of the angle between the bounding cell axes. * @return FloatColumn */ public FloatColumn getBetaSu() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("cell_angle_beta_su", "cell_angle_beta_esd")); } /** * Standard uncertainty of the angle between the bounding cell axes. * @return FloatColumn */ public FloatColumn getGammaSu() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("cell_angle_gamma_su", "cell_angle_gamma_esd")); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/core/CellMeasurement.java000066400000000000000000000126341476632315300320740ustar00rootroot00000000000000package org.rcsb.cif.schema.core; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class CellMeasurement extends DelegatingCategory.DelegatingCifCoreCategory { private static final String NAME = "cell_measurement"; public CellMeasurement(CifCoreBlock parentBlock) { super(NAME, parentBlock); } /** * A pointer to the diffraction conditions used for cell measurement, * where different to the diffraction conditions used for data * collection. * @return StrColumn */ public StrColumn getConditionId() { return new DelegatingStrColumn(parentBlock.getColumn("cell_measurement_condition_id")); } /** * A pointer to the diffraction experiment to which the measured cell * has been applied. * @return StrColumn */ public StrColumn getDiffrnId() { return new DelegatingStrColumn(parentBlock.getColumn("cell_measurement_diffrn_id")); } /** * **DEPRECATED** * * The pressure at which the unit-cell parameters were measured * (not the pressure used to synthesize the sample). * Replaced by '_diffrn.ambient_pressure' * @return FloatColumn */ public FloatColumn getPressure() { return new DelegatingFloatColumn(parentBlock.getColumn("cell_measurement_pressure")); } /** * ** DEPRECATED ** * * Description of the radiation used to measure the unit-cell data. * Items from the DIFFRN_RADIATION category should be used instead * of this item. * @return StrColumn */ public StrColumn getRadiation() { return new DelegatingStrColumn(parentBlock.getColumn("cell_measurement_radiation")); } /** * Total number of reflections used to determine the unit cell. * The reflections may be specified as cell_measurement_refln items. * @return IntColumn */ public IntColumn getReflnsUsed() { return new DelegatingIntColumn(parentBlock.getColumn("cell_measurement_reflns_used")); } /** * Maximum θ scattering angle of reflections used to measure * the crystal unit cell. * @return FloatColumn */ public FloatColumn getThetaMax() { return new DelegatingFloatColumn(parentBlock.getColumn("cell_measurement_theta_max")); } /** * Minimum θ scattering angle of reflections used to measure * the crystal unit cell. * @return FloatColumn */ public FloatColumn getThetaMin() { return new DelegatingFloatColumn(parentBlock.getColumn("cell_measurement_theta_min")); } /** * ** DEPRECATED ** * * Wavelength of the radiation used to measure the unit cell. * Items from the DIFFRN_RADIATION_WAVELENGTH category should * be used instead of this item. * @return FloatColumn */ public FloatColumn getWavelength() { return new DelegatingFloatColumn(parentBlock.getColumn("cell_measurement_wavelength")); } /** * ** DEPRECATED ** * * Standard uncertainty of _cell_measurement.wavelength. * @return FloatColumn */ public FloatColumn getWavelengthSu() { return new DelegatingFloatColumn(parentBlock.getColumn("cell_measurement_wavelength_su")); } /** * ** DEPRECATED ** * * Standard uncertainty of _cell_measurement.pressure. * @return FloatColumn */ public FloatColumn getPressureEsd() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("cell_measurement_pressure_esd", "cell_measurement_pressure_su")); } /** * ** DEPRECATED ** * * Standard uncertainty of _cell_measurement.pressure. * @return FloatColumn */ public FloatColumn getPressureSu() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("cell_measurement_pressure_esd", "cell_measurement_pressure_su")); } /** * ** DEPRECATED ** * * The temperature at which the unit-cell parameters were measured * (not the temperature of synthesis). * _diffrn.ambient_temperature should be used instead of this item. * @return FloatColumn */ public FloatColumn getTemp() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("cell_measurement_temp", "cell_measurement_temperature")); } /** * ** DEPRECATED ** * * The temperature at which the unit-cell parameters were measured * (not the temperature of synthesis). * _diffrn.ambient_temperature should be used instead of this item. * @return FloatColumn */ public FloatColumn getTemperature() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("cell_measurement_temp", "cell_measurement_temperature")); } /** * ** DEPRECATED ** * * Standard uncertainty of _cell_measurement.temperature. * @return FloatColumn */ public FloatColumn getTempEsd() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("cell_measurement_temp_esd", "cell_measurement_temperature_su")); } /** * ** DEPRECATED ** * * Standard uncertainty of _cell_measurement.temperature. * @return FloatColumn */ public FloatColumn getTemperatureSu() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("cell_measurement_temp_esd", "cell_measurement_temperature_su")); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/core/CellMeasurementRefln.java000066400000000000000000000035401476632315300330570ustar00rootroot00000000000000package org.rcsb.cif.schema.core; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class CellMeasurementRefln extends DelegatingCategory.DelegatingCifCoreCategory { private static final String NAME = "cell_measurement_refln"; public CellMeasurementRefln(CifCoreBlock parentBlock) { super(NAME, parentBlock); } /** * Miller indices of a reflection used to measure the unit cell. * @return IntColumn */ public IntColumn getHkl() { return new DelegatingIntColumn(parentBlock.getColumn("cell_measurement_refln_hkl")); } /** * The index of a reciprocal space vector. * @return IntColumn */ public IntColumn getIndexH() { return new DelegatingIntColumn(parentBlock.getColumn("cell_measurement_refln_index_h")); } /** * The index of a reciprocal space vector. * @return IntColumn */ public IntColumn getIndexK() { return new DelegatingIntColumn(parentBlock.getColumn("cell_measurement_refln_index_k")); } /** * The index of a reciprocal space vector. * @return IntColumn */ public IntColumn getIndexL() { return new DelegatingIntColumn(parentBlock.getColumn("cell_measurement_refln_index_l")); } /** * Theta angle of reflection used to measure the crystal unit cell. * @return FloatColumn */ public FloatColumn getTheta() { return new DelegatingFloatColumn(parentBlock.getColumn("cell_measurement_refln_theta")); } /** * Standard uncertainty of _cell_measurement_refln.theta. * @return FloatColumn */ public FloatColumn getThetaSu() { return new DelegatingFloatColumn(parentBlock.getColumn("cell_measurement_refln_theta_su")); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/core/ChemCompBond.java000066400000000000000000000031231476632315300312760ustar00rootroot00000000000000package org.rcsb.cif.schema.core; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class ChemCompBond extends DelegatingCategory.DelegatingCifCoreCategory { private static final String NAME = "chem_comp_bond"; public ChemCompBond(CifCoreBlock parentBlock) { super(NAME, parentBlock); } /** * Index id of first atom in a bond connecting two atom sites. * @return IntColumn */ public IntColumn getAtomId1() { return new DelegatingIntColumn(parentBlock.getAliasedColumn("chem_comp_bond_atom_id_1", "chemical_conn_bond_atom_1")); } /** * Index id of second atom in a bond connecting two atom sites. * @return IntColumn */ public IntColumn getAtomId2() { return new DelegatingIntColumn(parentBlock.getAliasedColumn("chem_comp_bond_atom_id_2", "chemical_conn_bond_atom_2")); } /** * The value that should be taken as the target for the chemical * bond associated with the specified atoms, expressed as a * distance. * @return FloatColumn */ public FloatColumn getValueDist() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("chem_comp_bond_value_dist", "chemical_conn_bond_distance")); } /** * Code for the chemical bond type. * @return StrColumn */ public StrColumn getValueOrder() { return new DelegatingStrColumn(parentBlock.getAliasedColumn("chem_comp_bond_value_order", "chemical_conn_bond_type")); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/core/Chemical.java000066400000000000000000000276751476632315300305270ustar00rootroot00000000000000package org.rcsb.cif.schema.core; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class Chemical extends DelegatingCategory.DelegatingCifCoreCategory { private static final String NAME = "chemical"; public Chemical(CifCoreBlock parentBlock) { super(NAME, parentBlock); } /** * Necessary conditions for this assignment are given by * Flack, H. D. & Bernardinelli, G. (1999). Acta Cryst. A55, 908-915. * https://doi.org/10.1107/S0108767399004262 * https://www.iucr.org/paper?sh0129 * Flack, H. D. & Bernardinelli, G. (2000). J. Appl. Cryst. 33, 1143-1148. * https://doi.org/10.1107/S0021889800007184 * https://www.iucr.org/paper?ks0021 * @return StrColumn */ public StrColumn getAbsoluteConfiguration() { return new DelegatingStrColumn(parentBlock.getColumn("chemical_absolute_configuration")); } /** * Description of the source of the compound under study, or of the * parent molecule if a simple derivative is studied. This includes * the place of discovery for minerals or the actual source of a * natural product. * @return StrColumn */ public StrColumn getCompoundSource() { return new DelegatingStrColumn(parentBlock.getColumn("chemical_compound_source")); } /** * The enantioexcess of the bulk material from which the crystals * were grown. A value of 0.0 indicates the racemate. A value of * 1.0 indicates that the compound is enantiomerically pure. * Enantioexcess is defined in the IUPAC Recommendations * (Moss et al., 1996). The composition of the crystal * and bulk must be the same. * Ref: Moss G. P. et al. (1996). Basic Terminology of Stereochemistry. * Pure Appl. Chem., 68, 2193-2222. * https://doi.org/10.1351/pac199668122193 * https://iupac.qmul.ac.uk/stereo/ * @return FloatColumn */ public FloatColumn getEnantioexcessBulk() { return new DelegatingFloatColumn(parentBlock.getColumn("chemical_enantioexcess_bulk")); } /** * Standard uncertainty of _chemical.enantioexcess_bulk. * @return FloatColumn */ public FloatColumn getEnantioexcessBulkSu() { return new DelegatingFloatColumn(parentBlock.getColumn("chemical_enantioexcess_bulk_su")); } /** * Technique used to determine the enantioexcess of the bulk compound. * @return StrColumn */ public StrColumn getEnantioexcessBulkTechnique() { return new DelegatingStrColumn(parentBlock.getColumn("chemical_enantioexcess_bulk_technique")); } /** * The enantioexcess of the crystal used for the diffraction * study. A value of 0.0 indicates the racemate. A value of * 1.0 indicates that the crystal is enantiomerically pure. * Enantioexcess is defined in the IUPAC Recommendations * (Moss et al., 1996). * Ref: Moss G. P. et al. (1996). Basic Terminology of Stereochemistry. * Pure Appl. Chem., 68, 2193-2222. * https://doi.org/10.1351/pac199668122193 * https://iupac.qmul.ac.uk/stereo/ * @return FloatColumn */ public FloatColumn getEnantioexcessCrystal() { return new DelegatingFloatColumn(parentBlock.getColumn("chemical_enantioexcess_crystal")); } /** * Standard uncertainty of _chemical.enantioexcess_crystal. * @return FloatColumn */ public FloatColumn getEnantioexcessCrystalSu() { return new DelegatingFloatColumn(parentBlock.getColumn("chemical_enantioexcess_crystal_su")); } /** * Technique used to determine the enantioexcess of the crystal. * @return StrColumn */ public StrColumn getEnantioexcessCrystalTechnique() { return new DelegatingStrColumn(parentBlock.getColumn("chemical_enantioexcess_crystal_technique")); } /** * The IUPAC International Chemical Identifier (InChI) is a * textual identifier for chemical substances, designed to provide * a standard and human-readable way to encode molecular information * and to facilitate the search for such information in databases * and on the web. * Ref: McNaught, A. (2006). Chem. Int. (IUPAC), 28 (6), 12-14. * https://doi.org/10.1515/ci.2006.28.6.12 * https://www.iupac.org/inchi/ * @return StrColumn */ public StrColumn getIdentifierInchi() { return new DelegatingStrColumn(parentBlock.getColumn("chemical_identifier_inchi")); } /** * The InChIKey is a compact hashed version of the full InChI * (IUPAC International Chemical Identifier), designed to allow * for easy web searches of chemical compounds. See * https://www.iupac.org/inchi/ * @return StrColumn */ public StrColumn getIdentifierInchiKey() { return new DelegatingStrColumn(parentBlock.getColumn("chemical_identifier_inchi_key")); } /** * Version number of the InChI standard to which the associated * chemical identifier string applies. * @return StrColumn */ public StrColumn getIdentifierInchiVersion() { return new DelegatingStrColumn(parentBlock.getColumn("chemical_identifier_inchi_version")); } /** * The temperature at which a crystalline solid changes to a liquid. * @return FloatColumn */ public FloatColumn getMeltingPoint() { return new DelegatingFloatColumn(parentBlock.getColumn("chemical_melting_point")); } /** * Standard uncertainty of _chemical.melting_point. * @return FloatColumn */ public FloatColumn getMeltingPointSu() { return new DelegatingFloatColumn(parentBlock.getColumn("chemical_melting_point_su")); } /** * A temperature above which the melting point lies. * _chemical.melting_point should be used in preference where possible. * @return FloatColumn */ public FloatColumn getMeltingPointGt() { return new DelegatingFloatColumn(parentBlock.getColumn("chemical_melting_point_gt")); } /** * A temperature below which the melting point lies. * _chemical.melting_point should be used in preference where possible. * @return FloatColumn */ public FloatColumn getMeltingPointLt() { return new DelegatingFloatColumn(parentBlock.getColumn("chemical_melting_point_lt")); } /** * Trivial name by which the compound is commonly known. * @return StrColumn */ public StrColumn getNameCommon() { return new DelegatingStrColumn(parentBlock.getColumn("chemical_name_common")); } /** * Mineral name accepted by the International Mineralogical Association. * Use only for natural minerals. * @return StrColumn */ public StrColumn getNameMineral() { return new DelegatingStrColumn(parentBlock.getColumn("chemical_name_mineral")); } /** * Commonly used structure-type name. Usually only applied to * minerals or inorganic compounds. * @return StrColumn */ public StrColumn getNameStructureType() { return new DelegatingStrColumn(parentBlock.getColumn("chemical_name_structure_type")); } /** * IUPAC or Chemical Abstracts full name of compound. * @return StrColumn */ public StrColumn getNameSystematic() { return new DelegatingStrColumn(parentBlock.getColumn("chemical_name_systematic")); } /** * The optical rotation in solution of the compound is * specified in the following format: * * '[α]^TEMP^~WAVE~ = SORT (c = CONC, SOLV)' * * where: TEMP is the temperature of the measurement in degrees Celsius, * WAVE is an indication of the wavelength of the light * used for the measurement, * CONC is the concentration of the solution given as the * mass of the substance in g in 100 ml of solution, * SORT is the signed value (preceded by a + or a - sign) * of 100.α/(l.c), where α is the signed optical * rotation in degrees measured in a cell of length l in * dm and c is the value of CONC in g, and * SOLV is the chemical formula of the solvent. * @return StrColumn */ public StrColumn getOpticalRotation() { return new DelegatingStrColumn(parentBlock.getColumn("chemical_optical_rotation")); } /** * A description of the biological properties of the material. * @return StrColumn */ public StrColumn getPropertiesBiological() { return new DelegatingStrColumn(parentBlock.getColumn("chemical_properties_biological")); } /** * A description of the physical properties of the material. * @return StrColumn */ public StrColumn getPropertiesPhysical() { return new DelegatingStrColumn(parentBlock.getColumn("chemical_properties_physical")); } /** * The temperature at which a crystalline solid decomposes. * @return FloatColumn */ public FloatColumn getTemperatureDecomposition() { return new DelegatingFloatColumn(parentBlock.getColumn("chemical_temperature_decomposition")); } /** * The temperature above which a crystalline solid decomposes. * _chemical.temperature_decomposition should be used in preference. * @return FloatColumn */ public FloatColumn getTemperatureDecompositionGt() { return new DelegatingFloatColumn(parentBlock.getColumn("chemical_temperature_decomposition_gt")); } /** * The temperature below which a crystalline solid decomposes. * _chemical.temperature_decomposition should be used in preference. * @return FloatColumn */ public FloatColumn getTemperatureDecompositionLt() { return new DelegatingFloatColumn(parentBlock.getColumn("chemical_temperature_decomposition_lt")); } /** * The temperature at which a crystalline solid sublimates. * @return FloatColumn */ public FloatColumn getTemperatureSublimation() { return new DelegatingFloatColumn(parentBlock.getColumn("chemical_temperature_sublimation")); } /** * The temperature above which a crystalline solid sublimates. * _chemical.temperature_sublimation should be used in preference. * @return FloatColumn */ public FloatColumn getTemperatureSublimationGt() { return new DelegatingFloatColumn(parentBlock.getColumn("chemical_temperature_sublimation_gt")); } /** * The temperature below which a crystalline solid sublimates. * _chemical.temperature_sublimation should be used in preference. * @return FloatColumn */ public FloatColumn getTemperatureSublimationLt() { return new DelegatingFloatColumn(parentBlock.getColumn("chemical_temperature_sublimation_lt")); } /** * Standard uncertainty of _chemical.temperature_decomposition. * @return FloatColumn */ public FloatColumn getTemperatureDecompositionEsd() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("chemical_temperature_decomposition_esd", "chemical_temperature_decomposition_su")); } /** * Standard uncertainty of _chemical.temperature_decomposition. * @return FloatColumn */ public FloatColumn getTemperatureDecompositionSu() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("chemical_temperature_decomposition_esd", "chemical_temperature_decomposition_su")); } /** * Standard uncertainty of _chemical.temperature_sublimation. * @return FloatColumn */ public FloatColumn getTemperatureSublimationEsd() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("chemical_temperature_sublimation_esd", "chemical_temperature_sublimation_su")); } /** * Standard uncertainty of _chemical.temperature_sublimation. * @return FloatColumn */ public FloatColumn getTemperatureSublimationSu() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("chemical_temperature_sublimation_esd", "chemical_temperature_sublimation_su")); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/core/ChemicalConnAtom.java000066400000000000000000000050671476632315300321550ustar00rootroot00000000000000package org.rcsb.cif.schema.core; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class ChemicalConnAtom extends DelegatingCategory.DelegatingCifCoreCategory { private static final String NAME = "chemical_conn_atom"; public ChemicalConnAtom(CifCoreBlock parentBlock) { super(NAME, parentBlock); } /** * The net integer charge assigned to this atom. This is the * formal charge assignment normally found in chemical diagrams. * @return IntColumn */ public IntColumn getCharge() { return new DelegatingIntColumn(parentBlock.getColumn("chemical_conn_atom_charge")); } /** * Cartesian coordinate (x) of the atom site in a chemical diagram. The * coordinate origin is at the lower left corner, the x axis is horizontal. * @return FloatColumn */ public FloatColumn getDisplayX() { return new DelegatingFloatColumn(parentBlock.getColumn("chemical_conn_atom_display_x")); } /** * Cartesian coordinate (y) of the atom site in a chemical diagram. The * coordinate origin is at the lower left corner, the y axis is vertical. * @return FloatColumn */ public FloatColumn getDisplayY() { return new DelegatingFloatColumn(parentBlock.getColumn("chemical_conn_atom_display_y")); } /** * Total number of connected atoms excluding terminal hydrogen atoms. * @return IntColumn */ public IntColumn getNca() { return new DelegatingIntColumn(parentBlock.getColumn("chemical_conn_atom_nca")); } /** * Total number of hydrogen atoms attached to this atom, * regardless of whether they are included in the refinement or * the atom_site list. This number will be the same as * _atom_site.attached_hydrogens only if none of the hydrogen * atoms appear in the atom_site list. * @return IntColumn */ public IntColumn getNh() { return new DelegatingIntColumn(parentBlock.getColumn("chemical_conn_atom_nh")); } /** * The chemical sequence number to be associated with this atom. * @return IntColumn */ public IntColumn getNumber() { return new DelegatingIntColumn(parentBlock.getColumn("chemical_conn_atom_number")); } /** * A code identifying the atom type. * @return StrColumn */ public StrColumn getTypeSymbol() { return new DelegatingStrColumn(parentBlock.getColumn("chemical_conn_atom_type_symbol")); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/core/ChemicalConnBond.java000066400000000000000000000034421476632315300321320ustar00rootroot00000000000000package org.rcsb.cif.schema.core; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class ChemicalConnBond extends DelegatingCategory.DelegatingCifCoreCategory { private static final String NAME = "chemical_conn_bond"; public ChemicalConnBond(CifCoreBlock parentBlock) { super(NAME, parentBlock); } /** * Unique identifier for the bond. * @return StrColumn */ public StrColumn getId() { return new DelegatingStrColumn(parentBlock.getColumn("chemical_conn_bond_id")); } /** * Index id of first atom in a bond connecting two atom sites. * @return IntColumn */ public IntColumn getAtom1() { return new DelegatingIntColumn(parentBlock.getAliasedColumn("chem_comp_bond_atom_id_1", "chemical_conn_bond_atom_1")); } /** * Index id of second atom in a bond connecting two atom sites. * @return IntColumn */ public IntColumn getAtom2() { return new DelegatingIntColumn(parentBlock.getAliasedColumn("chem_comp_bond_atom_id_2", "chemical_conn_bond_atom_2")); } /** * The value that should be taken as the target for the chemical * bond associated with the specified atoms, expressed as a * distance. * @return FloatColumn */ public FloatColumn getDistance() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("chem_comp_bond_value_dist", "chemical_conn_bond_distance")); } /** * Code for the chemical bond type. * @return StrColumn */ public StrColumn getType() { return new DelegatingStrColumn(parentBlock.getAliasedColumn("chem_comp_bond_value_order", "chemical_conn_bond_type")); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/core/ChemicalFormula.java000066400000000000000000000111721476632315300320360ustar00rootroot00000000000000package org.rcsb.cif.schema.core; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class ChemicalFormula extends DelegatingCategory.DelegatingCifCoreCategory { private static final String NAME = "chemical_formula"; public ChemicalFormula(CifCoreBlock parentBlock) { super(NAME, parentBlock); } /** * Formula determined by standard chemical analysis including trace * elements. Parentheses are used only for standard uncertainties (su's). * @return StrColumn */ public StrColumn getAnalytical() { return new DelegatingStrColumn(parentBlock.getColumn("chemical_formula_analytical")); } /** * Formula expressed in conformance with IUPAC rules for inorganic * and metal-organic compounds where these conflict with the rules * for any other chemical_formula entries. Typically used for * formatting a formula in accordance with journal rules. This * should appear in the data block in addition to the most * appropriate of the other chemical_formula data names. * Ref: IUPAC (1990). Nomenclature of Inorganic Chemistry. * Oxford: Blackwell Scientific Publications. * @return StrColumn */ public StrColumn getIupac() { return new DelegatingStrColumn(parentBlock.getColumn("chemical_formula_iupac")); } /** * Formula with each discrete bonded residue or ion shown as a * separate moiety. See above CHEMICAL_FORMULA for rules * for writing chemical formulae. In addition to the general * formulae requirements, the following rules apply: * 1. Moieties are separated by commas ','. * 2. The order of elements within a moiety follows general rule * 5 in CHEMICAL_FORMULA. * 3. Parentheses are not used within moieties but may surround * a moiety. Parentheses may not be nested. * 4. Charges should be placed at the end of the moiety. The * Singlege '+' or '-' may be preceded by a numerical multiplier * and should be separated from the last (element symbol + * count) by a space. Pre- or post-multipliers may be used for * individual moieties. * @return StrColumn */ public StrColumn getMoiety() { return new DelegatingStrColumn(parentBlock.getColumn("chemical_formula_moiety")); } /** * This formula should correspond to the structure as reported, i.e. * trace elements not included in atom type and atom site lists should * not be included. See category description for the rules for writing * chemical formulae for inorganics, organometallics, metal complexes * etc., in which bonded groups are preserved as discrete entities * within parentheses, with post-multipliers as required. The order of * the elements should give as much information as possible about the * chemical structure. Parentheses may be used and nested as required. * This formula should correspond to the structure as actually reported, * i.e. trace elements not included in atom-type and atom-site lists * should not be included (see also _chemical_formula.analytical). * @return StrColumn */ public StrColumn getStructural() { return new DelegatingStrColumn(parentBlock.getColumn("chemical_formula_structural")); } /** * Chemical formulae in which all discrete bonded residues and ions are * summed over the constituent elements, following the ordering given * in rule 5 of the CATEGORY description. Parentheses normally not used. * @return StrColumn */ public StrColumn getSum() { return new DelegatingStrColumn(parentBlock.getColumn("chemical_formula_sum")); } /** * Mass corresponding to the formulae _chemical_formula.structural, * *_IUPAC, *_moiety or *_sum and, together with the Z value and cell * parameters yield the density given as _exptl_crystal.density_diffrn. * @return FloatColumn */ public FloatColumn getWeight() { return new DelegatingFloatColumn(parentBlock.getColumn("chemical_formula_weight")); } /** * Formula mass measured by a non-diffraction experiment. * @return FloatColumn */ public FloatColumn getWeightMeas() { return new DelegatingFloatColumn(parentBlock.getColumn("chemical_formula_weight_meas")); } /** * Standard uncertainty of _chemical_formula.weight_meas. * @return FloatColumn */ public FloatColumn getWeightMeasSu() { return new DelegatingFloatColumn(parentBlock.getColumn("chemical_formula_weight_meas_su")); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/core/CifCoreBlock.java000066400000000000000000000540271476632315300312760ustar00rootroot00000000000000package org.rcsb.cif.schema.core; import org.rcsb.cif.model.Block; import org.rcsb.cif.model.Category; import org.rcsb.cif.model.Column; import org.rcsb.cif.schema.DelegatingBlock; import org.rcsb.cif.schema.DelegatingCategory; import javax.annotation.Generated; import java.util.Arrays; import java.util.Optional; @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class CifCoreBlock extends DelegatingBlock { public CifCoreBlock(Block delegate) { super(delegate); } public Column getAliasedColumn(String... aliases) { Optional> optional = Arrays.stream(aliases) .filter(alias -> getCategories().containsKey(alias)) .findFirst() .map(alias -> getCategories().get(alias).getColumn("")); // compiler, please... return optional.orElse(Column.EmptyColumn.UNNAMED_COLUMN); } @Override protected Category createDelegate(String categoryName, Category category) { switch (categoryName) { case "diffrn": return getDiffrn(); case "cell": return getCell(); case "cell_measurement": return getCellMeasurement(); case "cell_measurement_refln": return getCellMeasurementRefln(); case "diffrn_attenuator": return getDiffrnAttenuator(); case "diffrn_detector": return getDiffrnDetector(); case "diffrn_measurement": return getDiffrnMeasurement(); case "diffrn_orient_matrix": return getDiffrnOrientMatrix(); case "diffrn_orient_refln": return getDiffrnOrientRefln(); case "diffrn_radiation": return getDiffrnRadiation(); case "diffrn_radiation_wavelength": return getDiffrnRadiationWavelength(); case "diffrn_refln": return getDiffrnRefln(); case "diffrn_reflns": return getDiffrnReflns(); case "diffrn_reflns_class": return getDiffrnReflnsClass(); case "diffrn_reflns_transf_matrix": return getDiffrnReflnsTransfMatrix(); case "diffrn_scale_group": return getDiffrnScaleGroup(); case "diffrn_source": return getDiffrnSource(); case "diffrn_standards": return getDiffrnStandards(); case "diffrn_standard_refln": return getDiffrnStandardRefln(); case "refln": return getRefln(); case "reflns": return getReflns(); case "reflns_class": return getReflnsClass(); case "reflns_scale": return getReflnsScale(); case "reflns_shell": return getReflnsShell(); case "exptl": return getExptl(); case "chemical": return getChemical(); case "chemical_conn_atom": return getChemicalConnAtom(); case "chemical_conn_bond": return getChemicalConnBond(); case "chemical_formula": return getChemicalFormula(); case "exptl_absorpt": return getExptlAbsorpt(); case "exptl_crystal": return getExptlCrystal(); case "exptl_crystal_appearance": return getExptlCrystalAppearance(); case "exptl_crystal_face": return getExptlCrystalFace(); case "space_group": return getSpaceGroup(); case "symmetry": return getSymmetry(); case "space_group_generator": return getSpaceGroupGenerator(); case "space_group_symop": return getSpaceGroupSymop(); case "space_group_wyckoff": return getSpaceGroupWyckoff(); case "geom": return getGeom(); case "geom_angle": return getGeomAngle(); case "geom_bond": return getGeomBond(); case "geom_contact": return getGeomContact(); case "geom_hbond": return getGeomHbond(); case "geom_torsion": return getGeomTorsion(); case "model_site": return getModelSite(); case "valence_param": return getValenceParam(); case "valence_ref": return getValenceRef(); case "audit": return getAudit(); case "audit_author": return getAuditAuthor(); case "audit_author_role": return getAuditAuthorRole(); case "audit_conform": return getAuditConform(); case "audit_contact_author": return getAuditContactAuthor(); case "audit_link": return getAuditLink(); case "audit_support": return getAuditSupport(); case "citation": return getCitation(); case "citation_author": return getCitationAuthor(); case "citation_editor": return getCitationEditor(); case "computing": return getComputing(); case "database": return getDatabase(); case "database_code": return getDatabaseCode(); case "database_related": return getDatabaseRelated(); case "display_colour": return getDisplayColour(); case "journal": return getJournal(); case "journal_coeditor": return getJournalCoeditor(); case "journal_date": return getJournalDate(); case "journal_index": return getJournalIndex(); case "journal_techeditor": return getJournalTecheditor(); case "publ": return getPubl(); case "publ_author": return getPublAuthor(); case "publ_body": return getPublBody(); case "publ_contact_author": return getPublContactAuthor(); case "publ_manuscript": return getPublManuscript(); case "publ_manuscript_incl_extra": return getPublManuscriptInclExtra(); case "publ_requested": return getPublRequested(); case "publ_section": return getPublSection(); case "atom_analytical": return getAtomAnalytical(); case "atom_analytical_mass_loss": return getAtomAnalyticalMassLoss(); case "atom_analytical_source": return getAtomAnalyticalSource(); case "atom_scat_versus_stol": return getAtomScatVersusStol(); case "atom_site": return getAtomSite(); case "atom_site_aniso": return getAtomSiteAniso(); case "atom_sites": return getAtomSites(); case "atom_sites_cartn_transform": return getAtomSitesCartnTransform(); case "atom_sites_fract_transform": return getAtomSitesFractTransform(); case "atom_type": return getAtomType(); case "atom_type_scat": return getAtomTypeScat(); case "refine": return getRefine(); case "refine_diff": return getRefineDiff(); case "refine_ls": return getRefineLs(); case "refine_ls_class": return getRefineLsClass(); case "function": return getFunction(); case "cell_angle": return getCellAngle(); case "chem_comp_bond": return getChemCompBond(); case "symmetry_equiv": return getSymmetryEquiv(); case "publ_manuscript_incl": return getPublManuscriptIncl(); case "atom_site_anisotrop": return getAtomSiteAnisotrop(); default: return new DelegatingCategory(category); } } /** * * @return Diffrn */ public Diffrn getDiffrn() { return new Diffrn(this); } /** * * @return Cell */ public Cell getCell() { return new Cell(this); } /** * * @return CellMeasurement */ public CellMeasurement getCellMeasurement() { return new CellMeasurement(this); } /** * * @return CellMeasurementRefln */ public CellMeasurementRefln getCellMeasurementRefln() { return new CellMeasurementRefln(this); } /** * * @return DiffrnAttenuator */ public DiffrnAttenuator getDiffrnAttenuator() { return new DiffrnAttenuator(this); } /** * * @return DiffrnDetector */ public DiffrnDetector getDiffrnDetector() { return new DiffrnDetector(this); } /** * * @return DiffrnMeasurement */ public DiffrnMeasurement getDiffrnMeasurement() { return new DiffrnMeasurement(this); } /** * * @return DiffrnOrientMatrix */ public DiffrnOrientMatrix getDiffrnOrientMatrix() { return new DiffrnOrientMatrix(this); } /** * * @return DiffrnOrientRefln */ public DiffrnOrientRefln getDiffrnOrientRefln() { return new DiffrnOrientRefln(this); } /** * * @return DiffrnRadiation */ public DiffrnRadiation getDiffrnRadiation() { return new DiffrnRadiation(this); } /** * * @return DiffrnRadiationWavelength */ public DiffrnRadiationWavelength getDiffrnRadiationWavelength() { return new DiffrnRadiationWavelength(this); } /** * * @return DiffrnRefln */ public DiffrnRefln getDiffrnRefln() { return new DiffrnRefln(this); } /** * * @return DiffrnReflns */ public DiffrnReflns getDiffrnReflns() { return new DiffrnReflns(this); } /** * * @return DiffrnReflnsClass */ public DiffrnReflnsClass getDiffrnReflnsClass() { return new DiffrnReflnsClass(this); } /** * * @return DiffrnReflnsTransfMatrix */ public DiffrnReflnsTransfMatrix getDiffrnReflnsTransfMatrix() { return new DiffrnReflnsTransfMatrix(this); } /** * * @return DiffrnScaleGroup */ public DiffrnScaleGroup getDiffrnScaleGroup() { return new DiffrnScaleGroup(this); } /** * * @return DiffrnSource */ public DiffrnSource getDiffrnSource() { return new DiffrnSource(this); } /** * * @return DiffrnStandards */ public DiffrnStandards getDiffrnStandards() { return new DiffrnStandards(this); } /** * * @return DiffrnStandardRefln */ public DiffrnStandardRefln getDiffrnStandardRefln() { return new DiffrnStandardRefln(this); } /** * * @return Refln */ public Refln getRefln() { return new Refln(this); } /** * * @return Reflns */ public Reflns getReflns() { return new Reflns(this); } /** * * @return ReflnsClass */ public ReflnsClass getReflnsClass() { return new ReflnsClass(this); } /** * * @return ReflnsScale */ public ReflnsScale getReflnsScale() { return new ReflnsScale(this); } /** * * @return ReflnsShell */ public ReflnsShell getReflnsShell() { return new ReflnsShell(this); } /** * * @return Exptl */ public Exptl getExptl() { return new Exptl(this); } /** * * @return Chemical */ public Chemical getChemical() { return new Chemical(this); } /** * * @return ChemicalConnAtom */ public ChemicalConnAtom getChemicalConnAtom() { return new ChemicalConnAtom(this); } /** * * @return ChemicalConnBond */ public ChemicalConnBond getChemicalConnBond() { return new ChemicalConnBond(this); } /** * * @return ChemicalFormula */ public ChemicalFormula getChemicalFormula() { return new ChemicalFormula(this); } /** * * @return ExptlAbsorpt */ public ExptlAbsorpt getExptlAbsorpt() { return new ExptlAbsorpt(this); } /** * * @return ExptlCrystal */ public ExptlCrystal getExptlCrystal() { return new ExptlCrystal(this); } /** * * @return ExptlCrystalAppearance */ public ExptlCrystalAppearance getExptlCrystalAppearance() { return new ExptlCrystalAppearance(this); } /** * * @return ExptlCrystalFace */ public ExptlCrystalFace getExptlCrystalFace() { return new ExptlCrystalFace(this); } /** * * @return SpaceGroup */ public SpaceGroup getSpaceGroup() { return new SpaceGroup(this); } /** * * @return Symmetry */ public Symmetry getSymmetry() { return new Symmetry(this); } /** * * @return SpaceGroupGenerator */ public SpaceGroupGenerator getSpaceGroupGenerator() { return new SpaceGroupGenerator(this); } /** * * @return SpaceGroupSymop */ public SpaceGroupSymop getSpaceGroupSymop() { return new SpaceGroupSymop(this); } /** * * @return SpaceGroupWyckoff */ public SpaceGroupWyckoff getSpaceGroupWyckoff() { return new SpaceGroupWyckoff(this); } /** * * @return Geom */ public Geom getGeom() { return new Geom(this); } /** * * @return GeomAngle */ public GeomAngle getGeomAngle() { return new GeomAngle(this); } /** * * @return GeomBond */ public GeomBond getGeomBond() { return new GeomBond(this); } /** * * @return GeomContact */ public GeomContact getGeomContact() { return new GeomContact(this); } /** * * @return GeomHbond */ public GeomHbond getGeomHbond() { return new GeomHbond(this); } /** * * @return GeomTorsion */ public GeomTorsion getGeomTorsion() { return new GeomTorsion(this); } /** * * @return ModelSite */ public ModelSite getModelSite() { return new ModelSite(this); } /** * * @return ValenceParam */ public ValenceParam getValenceParam() { return new ValenceParam(this); } /** * * @return ValenceRef */ public ValenceRef getValenceRef() { return new ValenceRef(this); } /** * * @return Audit */ public Audit getAudit() { return new Audit(this); } /** * * @return AuditAuthor */ public AuditAuthor getAuditAuthor() { return new AuditAuthor(this); } /** * * @return AuditAuthorRole */ public AuditAuthorRole getAuditAuthorRole() { return new AuditAuthorRole(this); } /** * * @return AuditConform */ public AuditConform getAuditConform() { return new AuditConform(this); } /** * * @return AuditContactAuthor */ public AuditContactAuthor getAuditContactAuthor() { return new AuditContactAuthor(this); } /** * * @return AuditLink */ public AuditLink getAuditLink() { return new AuditLink(this); } /** * * @return AuditSupport */ public AuditSupport getAuditSupport() { return new AuditSupport(this); } /** * * @return Citation */ public Citation getCitation() { return new Citation(this); } /** * * @return CitationAuthor */ public CitationAuthor getCitationAuthor() { return new CitationAuthor(this); } /** * * @return CitationEditor */ public CitationEditor getCitationEditor() { return new CitationEditor(this); } /** * * @return Computing */ public Computing getComputing() { return new Computing(this); } /** * * @return Database */ public Database getDatabase() { return new Database(this); } /** * * @return DatabaseCode */ public DatabaseCode getDatabaseCode() { return new DatabaseCode(this); } /** * * @return DatabaseRelated */ public DatabaseRelated getDatabaseRelated() { return new DatabaseRelated(this); } /** * * @return DisplayColour */ public DisplayColour getDisplayColour() { return new DisplayColour(this); } /** * * @return Journal */ public Journal getJournal() { return new Journal(this); } /** * * @return JournalCoeditor */ public JournalCoeditor getJournalCoeditor() { return new JournalCoeditor(this); } /** * * @return JournalDate */ public JournalDate getJournalDate() { return new JournalDate(this); } /** * * @return JournalIndex */ public JournalIndex getJournalIndex() { return new JournalIndex(this); } /** * * @return JournalTecheditor */ public JournalTecheditor getJournalTecheditor() { return new JournalTecheditor(this); } /** * * @return Publ */ public Publ getPubl() { return new Publ(this); } /** * * @return PublAuthor */ public PublAuthor getPublAuthor() { return new PublAuthor(this); } /** * * @return PublBody */ public PublBody getPublBody() { return new PublBody(this); } /** * * @return PublContactAuthor */ public PublContactAuthor getPublContactAuthor() { return new PublContactAuthor(this); } /** * * @return PublManuscript */ public PublManuscript getPublManuscript() { return new PublManuscript(this); } /** * * @return PublManuscriptInclExtra */ public PublManuscriptInclExtra getPublManuscriptInclExtra() { return new PublManuscriptInclExtra(this); } /** * * @return PublRequested */ public PublRequested getPublRequested() { return new PublRequested(this); } /** * * @return PublSection */ public PublSection getPublSection() { return new PublSection(this); } /** * * @return AtomAnalytical */ public AtomAnalytical getAtomAnalytical() { return new AtomAnalytical(this); } /** * * @return AtomAnalyticalMassLoss */ public AtomAnalyticalMassLoss getAtomAnalyticalMassLoss() { return new AtomAnalyticalMassLoss(this); } /** * * @return AtomAnalyticalSource */ public AtomAnalyticalSource getAtomAnalyticalSource() { return new AtomAnalyticalSource(this); } /** * * @return AtomScatVersusStol */ public AtomScatVersusStol getAtomScatVersusStol() { return new AtomScatVersusStol(this); } /** * * @return AtomSite */ public AtomSite getAtomSite() { return new AtomSite(this); } /** * * @return AtomSiteAniso */ public AtomSiteAniso getAtomSiteAniso() { return new AtomSiteAniso(this); } /** * * @return AtomSites */ public AtomSites getAtomSites() { return new AtomSites(this); } /** * * @return AtomSitesCartnTransform */ public AtomSitesCartnTransform getAtomSitesCartnTransform() { return new AtomSitesCartnTransform(this); } /** * * @return AtomSitesFractTransform */ public AtomSitesFractTransform getAtomSitesFractTransform() { return new AtomSitesFractTransform(this); } /** * * @return AtomType */ public AtomType getAtomType() { return new AtomType(this); } /** * * @return AtomTypeScat */ public AtomTypeScat getAtomTypeScat() { return new AtomTypeScat(this); } /** * * @return Refine */ public Refine getRefine() { return new Refine(this); } /** * * @return RefineDiff */ public RefineDiff getRefineDiff() { return new RefineDiff(this); } /** * * @return RefineLs */ public RefineLs getRefineLs() { return new RefineLs(this); } /** * * @return RefineLsClass */ public RefineLsClass getRefineLsClass() { return new RefineLsClass(this); } /** * * @return Function */ public Function getFunction() { return new Function(this); } /** * * @return CellAngle */ public CellAngle getCellAngle() { return new CellAngle(this); } /** * * @return ChemCompBond */ public ChemCompBond getChemCompBond() { return new ChemCompBond(this); } /** * * @return SymmetryEquiv */ public SymmetryEquiv getSymmetryEquiv() { return new SymmetryEquiv(this); } /** * * @return PublManuscriptIncl */ public PublManuscriptIncl getPublManuscriptIncl() { return new PublManuscriptIncl(this); } /** * * @return AtomSiteAnisotrop */ public AtomSiteAnisotrop getAtomSiteAnisotrop() { return new AtomSiteAnisotrop(this); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/core/CifCoreBlockBuilder.java000066400000000000000000000417461476632315300326110ustar00rootroot00000000000000package org.rcsb.cif.schema.core; import org.rcsb.cif.model.*; import org.rcsb.cif.model.builder.BlockBuilderImpl; import org.rcsb.cif.model.text.TextCategory; import javax.annotation.Generated; import java.util.Map; import static org.rcsb.cif.model.CategoryBuilder.createColumnText; @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class CifCoreBlockBuilder extends BlockBuilderImpl { public CifCoreBlockBuilder(String blockName, CifCoreFileBuilder parent) { super(blockName, parent); } @Override public CifCoreCategoryBuilder enterCategory(String categoryName) { return new CifCoreCategoryBuilder(categoryName, this); } @Override public CifCoreFileBuilder leaveBlock() { if (parent == null) { throw new IllegalStateException("cannot leave block with undefined parent file"); } parent.digest(this); return parent; } @Override public void digest(CategoryBuilder, CifCoreFileBuilder> builder) { // flat schema: block builder should digest columns directly - do nothing } public void digest(IntColumnBuilder, CifCoreBlockBuilder, CifCoreFileBuilder> builder) { String flatName = builder.getCategoryName() + "_" + builder.getColumnName(); Column column = createColumnText(builder.getColumnName(), builder.getValues(), builder.getMask(), IntColumn.class); categories.put(flatName, new TextCategory(flatName, Map.of("", column))); } public void digest(FloatColumnBuilder, CifCoreBlockBuilder, CifCoreFileBuilder> builder) { String flatName = builder.getCategoryName() + "_" + builder.getColumnName(); Column column = createColumnText(builder.getColumnName(), builder.getValues(), builder.getMask(), FloatColumn.class); categories.put(flatName, new TextCategory(flatName, Map.of("", column))); } public void digest(StrColumnBuilder, CifCoreBlockBuilder, CifCoreFileBuilder> builder) { String flatName = builder.getCategoryName() + "_" + builder.getColumnName(); Column column = createColumnText(builder.getColumnName(), builder.getValues(), builder.getMask(), StrColumn.class); categories.put(flatName, new TextCategory(flatName, Map.of("", column))); } public CifCoreCategoryBuilder.DiffrnBuilder enterDiffrn() { return new CifCoreCategoryBuilder.DiffrnBuilder(this); } public CifCoreCategoryBuilder.CellBuilder enterCell() { return new CifCoreCategoryBuilder.CellBuilder(this); } public CifCoreCategoryBuilder.CellMeasurementBuilder enterCellMeasurement() { return new CifCoreCategoryBuilder.CellMeasurementBuilder(this); } public CifCoreCategoryBuilder.CellMeasurementReflnBuilder enterCellMeasurementRefln() { return new CifCoreCategoryBuilder.CellMeasurementReflnBuilder(this); } public CifCoreCategoryBuilder.DiffrnAttenuatorBuilder enterDiffrnAttenuator() { return new CifCoreCategoryBuilder.DiffrnAttenuatorBuilder(this); } public CifCoreCategoryBuilder.DiffrnDetectorBuilder enterDiffrnDetector() { return new CifCoreCategoryBuilder.DiffrnDetectorBuilder(this); } public CifCoreCategoryBuilder.DiffrnMeasurementBuilder enterDiffrnMeasurement() { return new CifCoreCategoryBuilder.DiffrnMeasurementBuilder(this); } public CifCoreCategoryBuilder.DiffrnOrientMatrixBuilder enterDiffrnOrientMatrix() { return new CifCoreCategoryBuilder.DiffrnOrientMatrixBuilder(this); } public CifCoreCategoryBuilder.DiffrnOrientReflnBuilder enterDiffrnOrientRefln() { return new CifCoreCategoryBuilder.DiffrnOrientReflnBuilder(this); } public CifCoreCategoryBuilder.DiffrnRadiationBuilder enterDiffrnRadiation() { return new CifCoreCategoryBuilder.DiffrnRadiationBuilder(this); } public CifCoreCategoryBuilder.DiffrnRadiationWavelengthBuilder enterDiffrnRadiationWavelength() { return new CifCoreCategoryBuilder.DiffrnRadiationWavelengthBuilder(this); } public CifCoreCategoryBuilder.DiffrnReflnBuilder enterDiffrnRefln() { return new CifCoreCategoryBuilder.DiffrnReflnBuilder(this); } public CifCoreCategoryBuilder.DiffrnReflnsBuilder enterDiffrnReflns() { return new CifCoreCategoryBuilder.DiffrnReflnsBuilder(this); } public CifCoreCategoryBuilder.DiffrnReflnsClassBuilder enterDiffrnReflnsClass() { return new CifCoreCategoryBuilder.DiffrnReflnsClassBuilder(this); } public CifCoreCategoryBuilder.DiffrnReflnsTransfMatrixBuilder enterDiffrnReflnsTransfMatrix() { return new CifCoreCategoryBuilder.DiffrnReflnsTransfMatrixBuilder(this); } public CifCoreCategoryBuilder.DiffrnScaleGroupBuilder enterDiffrnScaleGroup() { return new CifCoreCategoryBuilder.DiffrnScaleGroupBuilder(this); } public CifCoreCategoryBuilder.DiffrnSourceBuilder enterDiffrnSource() { return new CifCoreCategoryBuilder.DiffrnSourceBuilder(this); } public CifCoreCategoryBuilder.DiffrnStandardsBuilder enterDiffrnStandards() { return new CifCoreCategoryBuilder.DiffrnStandardsBuilder(this); } public CifCoreCategoryBuilder.DiffrnStandardReflnBuilder enterDiffrnStandardRefln() { return new CifCoreCategoryBuilder.DiffrnStandardReflnBuilder(this); } public CifCoreCategoryBuilder.ReflnBuilder enterRefln() { return new CifCoreCategoryBuilder.ReflnBuilder(this); } public CifCoreCategoryBuilder.ReflnsBuilder enterReflns() { return new CifCoreCategoryBuilder.ReflnsBuilder(this); } public CifCoreCategoryBuilder.ReflnsClassBuilder enterReflnsClass() { return new CifCoreCategoryBuilder.ReflnsClassBuilder(this); } public CifCoreCategoryBuilder.ReflnsScaleBuilder enterReflnsScale() { return new CifCoreCategoryBuilder.ReflnsScaleBuilder(this); } public CifCoreCategoryBuilder.ReflnsShellBuilder enterReflnsShell() { return new CifCoreCategoryBuilder.ReflnsShellBuilder(this); } public CifCoreCategoryBuilder.ExptlBuilder enterExptl() { return new CifCoreCategoryBuilder.ExptlBuilder(this); } public CifCoreCategoryBuilder.ChemicalBuilder enterChemical() { return new CifCoreCategoryBuilder.ChemicalBuilder(this); } public CifCoreCategoryBuilder.ChemicalConnAtomBuilder enterChemicalConnAtom() { return new CifCoreCategoryBuilder.ChemicalConnAtomBuilder(this); } public CifCoreCategoryBuilder.ChemicalConnBondBuilder enterChemicalConnBond() { return new CifCoreCategoryBuilder.ChemicalConnBondBuilder(this); } public CifCoreCategoryBuilder.ChemicalFormulaBuilder enterChemicalFormula() { return new CifCoreCategoryBuilder.ChemicalFormulaBuilder(this); } public CifCoreCategoryBuilder.ExptlAbsorptBuilder enterExptlAbsorpt() { return new CifCoreCategoryBuilder.ExptlAbsorptBuilder(this); } public CifCoreCategoryBuilder.ExptlCrystalBuilder enterExptlCrystal() { return new CifCoreCategoryBuilder.ExptlCrystalBuilder(this); } public CifCoreCategoryBuilder.ExptlCrystalAppearanceBuilder enterExptlCrystalAppearance() { return new CifCoreCategoryBuilder.ExptlCrystalAppearanceBuilder(this); } public CifCoreCategoryBuilder.ExptlCrystalFaceBuilder enterExptlCrystalFace() { return new CifCoreCategoryBuilder.ExptlCrystalFaceBuilder(this); } public CifCoreCategoryBuilder.SpaceGroupBuilder enterSpaceGroup() { return new CifCoreCategoryBuilder.SpaceGroupBuilder(this); } public CifCoreCategoryBuilder.SymmetryBuilder enterSymmetry() { return new CifCoreCategoryBuilder.SymmetryBuilder(this); } public CifCoreCategoryBuilder.SpaceGroupGeneratorBuilder enterSpaceGroupGenerator() { return new CifCoreCategoryBuilder.SpaceGroupGeneratorBuilder(this); } public CifCoreCategoryBuilder.SpaceGroupSymopBuilder enterSpaceGroupSymop() { return new CifCoreCategoryBuilder.SpaceGroupSymopBuilder(this); } public CifCoreCategoryBuilder.SpaceGroupWyckoffBuilder enterSpaceGroupWyckoff() { return new CifCoreCategoryBuilder.SpaceGroupWyckoffBuilder(this); } public CifCoreCategoryBuilder.GeomBuilder enterGeom() { return new CifCoreCategoryBuilder.GeomBuilder(this); } public CifCoreCategoryBuilder.GeomAngleBuilder enterGeomAngle() { return new CifCoreCategoryBuilder.GeomAngleBuilder(this); } public CifCoreCategoryBuilder.GeomBondBuilder enterGeomBond() { return new CifCoreCategoryBuilder.GeomBondBuilder(this); } public CifCoreCategoryBuilder.GeomContactBuilder enterGeomContact() { return new CifCoreCategoryBuilder.GeomContactBuilder(this); } public CifCoreCategoryBuilder.GeomHbondBuilder enterGeomHbond() { return new CifCoreCategoryBuilder.GeomHbondBuilder(this); } public CifCoreCategoryBuilder.GeomTorsionBuilder enterGeomTorsion() { return new CifCoreCategoryBuilder.GeomTorsionBuilder(this); } public CifCoreCategoryBuilder.ModelSiteBuilder enterModelSite() { return new CifCoreCategoryBuilder.ModelSiteBuilder(this); } public CifCoreCategoryBuilder.ValenceParamBuilder enterValenceParam() { return new CifCoreCategoryBuilder.ValenceParamBuilder(this); } public CifCoreCategoryBuilder.ValenceRefBuilder enterValenceRef() { return new CifCoreCategoryBuilder.ValenceRefBuilder(this); } public CifCoreCategoryBuilder.AuditBuilder enterAudit() { return new CifCoreCategoryBuilder.AuditBuilder(this); } public CifCoreCategoryBuilder.AuditAuthorBuilder enterAuditAuthor() { return new CifCoreCategoryBuilder.AuditAuthorBuilder(this); } public CifCoreCategoryBuilder.AuditAuthorRoleBuilder enterAuditAuthorRole() { return new CifCoreCategoryBuilder.AuditAuthorRoleBuilder(this); } public CifCoreCategoryBuilder.AuditConformBuilder enterAuditConform() { return new CifCoreCategoryBuilder.AuditConformBuilder(this); } public CifCoreCategoryBuilder.AuditContactAuthorBuilder enterAuditContactAuthor() { return new CifCoreCategoryBuilder.AuditContactAuthorBuilder(this); } public CifCoreCategoryBuilder.AuditLinkBuilder enterAuditLink() { return new CifCoreCategoryBuilder.AuditLinkBuilder(this); } public CifCoreCategoryBuilder.AuditSupportBuilder enterAuditSupport() { return new CifCoreCategoryBuilder.AuditSupportBuilder(this); } public CifCoreCategoryBuilder.CitationBuilder enterCitation() { return new CifCoreCategoryBuilder.CitationBuilder(this); } public CifCoreCategoryBuilder.CitationAuthorBuilder enterCitationAuthor() { return new CifCoreCategoryBuilder.CitationAuthorBuilder(this); } public CifCoreCategoryBuilder.CitationEditorBuilder enterCitationEditor() { return new CifCoreCategoryBuilder.CitationEditorBuilder(this); } public CifCoreCategoryBuilder.ComputingBuilder enterComputing() { return new CifCoreCategoryBuilder.ComputingBuilder(this); } public CifCoreCategoryBuilder.DatabaseBuilder enterDatabase() { return new CifCoreCategoryBuilder.DatabaseBuilder(this); } public CifCoreCategoryBuilder.DatabaseCodeBuilder enterDatabaseCode() { return new CifCoreCategoryBuilder.DatabaseCodeBuilder(this); } public CifCoreCategoryBuilder.DatabaseRelatedBuilder enterDatabaseRelated() { return new CifCoreCategoryBuilder.DatabaseRelatedBuilder(this); } public CifCoreCategoryBuilder.DisplayColourBuilder enterDisplayColour() { return new CifCoreCategoryBuilder.DisplayColourBuilder(this); } public CifCoreCategoryBuilder.JournalBuilder enterJournal() { return new CifCoreCategoryBuilder.JournalBuilder(this); } public CifCoreCategoryBuilder.JournalCoeditorBuilder enterJournalCoeditor() { return new CifCoreCategoryBuilder.JournalCoeditorBuilder(this); } public CifCoreCategoryBuilder.JournalDateBuilder enterJournalDate() { return new CifCoreCategoryBuilder.JournalDateBuilder(this); } public CifCoreCategoryBuilder.JournalIndexBuilder enterJournalIndex() { return new CifCoreCategoryBuilder.JournalIndexBuilder(this); } public CifCoreCategoryBuilder.JournalTecheditorBuilder enterJournalTecheditor() { return new CifCoreCategoryBuilder.JournalTecheditorBuilder(this); } public CifCoreCategoryBuilder.PublBuilder enterPubl() { return new CifCoreCategoryBuilder.PublBuilder(this); } public CifCoreCategoryBuilder.PublAuthorBuilder enterPublAuthor() { return new CifCoreCategoryBuilder.PublAuthorBuilder(this); } public CifCoreCategoryBuilder.PublBodyBuilder enterPublBody() { return new CifCoreCategoryBuilder.PublBodyBuilder(this); } public CifCoreCategoryBuilder.PublContactAuthorBuilder enterPublContactAuthor() { return new CifCoreCategoryBuilder.PublContactAuthorBuilder(this); } public CifCoreCategoryBuilder.PublManuscriptBuilder enterPublManuscript() { return new CifCoreCategoryBuilder.PublManuscriptBuilder(this); } public CifCoreCategoryBuilder.PublManuscriptInclExtraBuilder enterPublManuscriptInclExtra() { return new CifCoreCategoryBuilder.PublManuscriptInclExtraBuilder(this); } public CifCoreCategoryBuilder.PublRequestedBuilder enterPublRequested() { return new CifCoreCategoryBuilder.PublRequestedBuilder(this); } public CifCoreCategoryBuilder.PublSectionBuilder enterPublSection() { return new CifCoreCategoryBuilder.PublSectionBuilder(this); } public CifCoreCategoryBuilder.AtomAnalyticalBuilder enterAtomAnalytical() { return new CifCoreCategoryBuilder.AtomAnalyticalBuilder(this); } public CifCoreCategoryBuilder.AtomAnalyticalMassLossBuilder enterAtomAnalyticalMassLoss() { return new CifCoreCategoryBuilder.AtomAnalyticalMassLossBuilder(this); } public CifCoreCategoryBuilder.AtomAnalyticalSourceBuilder enterAtomAnalyticalSource() { return new CifCoreCategoryBuilder.AtomAnalyticalSourceBuilder(this); } public CifCoreCategoryBuilder.AtomScatVersusStolBuilder enterAtomScatVersusStol() { return new CifCoreCategoryBuilder.AtomScatVersusStolBuilder(this); } public CifCoreCategoryBuilder.AtomSiteBuilder enterAtomSite() { return new CifCoreCategoryBuilder.AtomSiteBuilder(this); } public CifCoreCategoryBuilder.AtomSiteAnisoBuilder enterAtomSiteAniso() { return new CifCoreCategoryBuilder.AtomSiteAnisoBuilder(this); } public CifCoreCategoryBuilder.AtomSitesBuilder enterAtomSites() { return new CifCoreCategoryBuilder.AtomSitesBuilder(this); } public CifCoreCategoryBuilder.AtomSitesCartnTransformBuilder enterAtomSitesCartnTransform() { return new CifCoreCategoryBuilder.AtomSitesCartnTransformBuilder(this); } public CifCoreCategoryBuilder.AtomSitesFractTransformBuilder enterAtomSitesFractTransform() { return new CifCoreCategoryBuilder.AtomSitesFractTransformBuilder(this); } public CifCoreCategoryBuilder.AtomTypeBuilder enterAtomType() { return new CifCoreCategoryBuilder.AtomTypeBuilder(this); } public CifCoreCategoryBuilder.AtomTypeScatBuilder enterAtomTypeScat() { return new CifCoreCategoryBuilder.AtomTypeScatBuilder(this); } public CifCoreCategoryBuilder.RefineBuilder enterRefine() { return new CifCoreCategoryBuilder.RefineBuilder(this); } public CifCoreCategoryBuilder.RefineDiffBuilder enterRefineDiff() { return new CifCoreCategoryBuilder.RefineDiffBuilder(this); } public CifCoreCategoryBuilder.RefineLsBuilder enterRefineLs() { return new CifCoreCategoryBuilder.RefineLsBuilder(this); } public CifCoreCategoryBuilder.RefineLsClassBuilder enterRefineLsClass() { return new CifCoreCategoryBuilder.RefineLsClassBuilder(this); } public CifCoreCategoryBuilder.FunctionBuilder enterFunction() { return new CifCoreCategoryBuilder.FunctionBuilder(this); } public CifCoreCategoryBuilder.CellAngleBuilder enterCellAngle() { return new CifCoreCategoryBuilder.CellAngleBuilder(this); } public CifCoreCategoryBuilder.ChemCompBondBuilder enterChemCompBond() { return new CifCoreCategoryBuilder.ChemCompBondBuilder(this); } public CifCoreCategoryBuilder.SymmetryEquivBuilder enterSymmetryEquiv() { return new CifCoreCategoryBuilder.SymmetryEquivBuilder(this); } public CifCoreCategoryBuilder.PublManuscriptInclBuilder enterPublManuscriptIncl() { return new CifCoreCategoryBuilder.PublManuscriptInclBuilder(this); } public CifCoreCategoryBuilder.AtomSiteAnisotropBuilder enterAtomSiteAnisotrop() { return new CifCoreCategoryBuilder.AtomSiteAnisotropBuilder(this); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/core/CifCoreCategoryBuilder.java000066400000000000000000013527421476632315300333360ustar00rootroot00000000000000package org.rcsb.cif.schema.core; import org.rcsb.cif.model.CategoryBuilder; import org.rcsb.cif.model.FloatColumnBuilder; import org.rcsb.cif.model.IntColumnBuilder; import org.rcsb.cif.model.StrColumnBuilder; import org.rcsb.cif.model.builder.CategoryBuilderImpl; import org.rcsb.cif.model.builder.FloatColumnBuilderImpl; import org.rcsb.cif.model.builder.IntColumnBuilderImpl; import org.rcsb.cif.model.builder.StrColumnBuilderImpl; import javax.annotation.Generated; @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class CifCoreCategoryBuilder extends CategoryBuilderImpl { public CifCoreCategoryBuilder(String blockName, CifCoreBlockBuilder parent) { super(blockName, parent); } @Override public void digest(IntColumnBuilder, CifCoreBlockBuilder, CifCoreFileBuilder> columnBuilder) { parent.digest(columnBuilder); } @Override public void digest(FloatColumnBuilder, CifCoreBlockBuilder, CifCoreFileBuilder> columnBuilder) { parent.digest(columnBuilder); } @Override public void digest(StrColumnBuilder, CifCoreBlockBuilder, CifCoreFileBuilder> columnBuilder) { parent.digest(columnBuilder); } public static class DiffrnBuilder extends CifCoreCategoryBuilder { private static final String CATEGORY_NAME = "diffrn"; public DiffrnBuilder(CifCoreBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterAmbientEnvironment() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "ambient_environment", this); } public FloatColumnBuilder enterAmbientPressure() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "ambient_pressure", this); } public FloatColumnBuilder enterAmbientPressureGt() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "ambient_pressure_gt", this); } public FloatColumnBuilder enterAmbientPressureLt() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "ambient_pressure_lt", this); } public StrColumnBuilder enterCrystalId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "crystal_id", this); } public StrColumnBuilder enterCrystalSupport() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "crystal_support", this); } public StrColumnBuilder enterCrystalTreatment() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "crystal_treatment", this); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public FloatColumnBuilder enterMeasuredFractionThetaFull() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "measured_fraction_theta_full", this); } public FloatColumnBuilder enterMeasuredFractionThetaMax() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "measured_fraction_theta_max", this); } public StrColumnBuilder enterSymmetryDescription() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "symmetry_description", this); } public FloatColumnBuilder enterAmbientPressureEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "ambient_pressure_esd", this); } public FloatColumnBuilder enterAmbientPressureSu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "ambient_pressure_su", this); } public FloatColumnBuilder enterAmbientTemp() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "ambient_temp", this); } public FloatColumnBuilder enterAmbientTemperature() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "ambient_temperature", this); } public FloatColumnBuilder enterAmbientTempEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "ambient_temp_esd", this); } public FloatColumnBuilder enterAmbientTemperatureSu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "ambient_temperature_su", this); } public StrColumnBuilder enterAmbientTempDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "ambient_temp_details", this); } public StrColumnBuilder enterAmbientTemperatureDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "ambient_temperature_details", this); } public FloatColumnBuilder enterAmbientTempGt() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "ambient_temp_gt", this); } public FloatColumnBuilder enterAmbientTemperatureGt() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "ambient_temperature_gt", this); } public FloatColumnBuilder enterAmbientTempLt() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "ambient_temp_lt", this); } public FloatColumnBuilder enterAmbientTemperatureLt() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "ambient_temperature_lt", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } public StrColumnBuilder enterSpecialDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "special_details", this); } public StrColumnBuilder enterMeasurementDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "measurement_details", this); } public StrColumnBuilder enterMeasurementDeviceClass() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "measurement_device_class", this); } public StrColumnBuilder enterDevice() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "device", this); } public StrColumnBuilder enterDeviceClass() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "device_class", this); } public StrColumnBuilder enterMeasurementDeviceDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "measurement_device_details", this); } public StrColumnBuilder enterDeviceDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "device_details", this); } public StrColumnBuilder enterMeasurementDeviceMake() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "measurement_device_make", this); } public StrColumnBuilder enterDeviceType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "device_type", this); } public StrColumnBuilder enterDeviceMake() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "device_make", this); } public StrColumnBuilder enterMeasurementMethod() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "measurement_method", this); } public StrColumnBuilder enterMethod() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "method", this); } public StrColumnBuilder enterMeasurementSpecimenSupport() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "measurement_specimen_support", this); } public StrColumnBuilder enterSpecimenSupport() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "specimen_support", this); } } public static class CellBuilder extends CifCoreCategoryBuilder { private static final String CATEGORY_NAME = "cell"; public CellBuilder(CifCoreBlockBuilder parent) { super(CATEGORY_NAME, parent); } public FloatColumnBuilder enterAngleAlpha() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "angle_alpha", this); } public FloatColumnBuilder enterAngleBeta() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "angle_beta", this); } public FloatColumnBuilder enterAngleGamma() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "angle_gamma", this); } public FloatColumnBuilder enterAtomicMass() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "atomic_mass", this); } public FloatColumnBuilder enterConvertUijToBetaij() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "convert_uij_to_betaij", this); } public FloatColumnBuilder enterConvertUijToBetaijSu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "convert_uij_to_betaij_su", this); } public FloatColumnBuilder enterConvertUisoToUij() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "convert_uiso_to_uij", this); } public FloatColumnBuilder enterConvertUisoToUijSu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "convert_uiso_to_uij_su", this); } public StrColumnBuilder enterDiffrnId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "diffrn_id", this); } public IntColumnBuilder enterFormulaUnitsZ() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "formula_units_z", this); } public FloatColumnBuilder enterLengthA() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "length_a", this); } public FloatColumnBuilder enterLengthB() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "length_b", this); } public FloatColumnBuilder enterLengthC() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "length_c", this); } public FloatColumnBuilder enterMetricTensor() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "metric_tensor", this); } public FloatColumnBuilder enterOrthogonalMatrix() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "orthogonal_matrix", this); } public FloatColumnBuilder enterReciprocalAngleAlpha() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "reciprocal_angle_alpha", this); } public FloatColumnBuilder enterReciprocalAngleBeta() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "reciprocal_angle_beta", this); } public FloatColumnBuilder enterReciprocalAngleGamma() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "reciprocal_angle_gamma", this); } public FloatColumnBuilder enterReciprocalLengthA() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "reciprocal_length_a", this); } public FloatColumnBuilder enterReciprocalLengthB() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "reciprocal_length_b", this); } public FloatColumnBuilder enterReciprocalLengthC() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "reciprocal_length_c", this); } public FloatColumnBuilder enterReciprocalMetricTensor() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "reciprocal_metric_tensor", this); } public FloatColumnBuilder enterReciprocalMetricTensorSu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "reciprocal_metric_tensor_su", this); } public FloatColumnBuilder enterReciprocalOrthogonalMatrix() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "reciprocal_orthogonal_matrix", this); } public FloatColumnBuilder enterReciprocalOrthogonalMatrixSu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "reciprocal_orthogonal_matrix_su", this); } public FloatColumnBuilder enterReciprocalVectorA() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "reciprocal_vector_a", this); } public FloatColumnBuilder enterReciprocalVectorASu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "reciprocal_vector_a_su", this); } public FloatColumnBuilder enterReciprocalVectorB() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "reciprocal_vector_b", this); } public FloatColumnBuilder enterReciprocalVectorBSu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "reciprocal_vector_b_su", this); } public FloatColumnBuilder enterReciprocalVectorC() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "reciprocal_vector_c", this); } public FloatColumnBuilder enterReciprocalVectorCSu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "reciprocal_vector_c_su", this); } public FloatColumnBuilder enterVectorA() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "vector_a", this); } public FloatColumnBuilder enterVectorASu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "vector_a_su", this); } public FloatColumnBuilder enterVectorB() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "vector_b", this); } public FloatColumnBuilder enterVectorBSu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "vector_b_su", this); } public FloatColumnBuilder enterVectorC() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "vector_c", this); } public FloatColumnBuilder enterVectorCSu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "vector_c_su", this); } public FloatColumnBuilder enterVolume() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "volume", this); } public FloatColumnBuilder enterAngleAlphaEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "angle_alpha_esd", this); } public FloatColumnBuilder enterAngleAlphaSu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "angle_alpha_su", this); } public FloatColumnBuilder enterBetaSu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "beta_su", this); } public FloatColumnBuilder enterAngleBetaEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "angle_beta_esd", this); } public FloatColumnBuilder enterAngleBetaSu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "angle_beta_su", this); } public FloatColumnBuilder enterGammaSu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "gamma_su", this); } public FloatColumnBuilder enterAngleGammaEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "angle_gamma_esd", this); } public FloatColumnBuilder enterAngleGammaSu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "angle_gamma_su", this); } public FloatColumnBuilder enterLengthAEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "length_a_esd", this); } public FloatColumnBuilder enterLengthASu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "length_a_su", this); } public FloatColumnBuilder enterLengthBEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "length_b_esd", this); } public FloatColumnBuilder enterLengthBSu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "length_b_su", this); } public FloatColumnBuilder enterLengthCEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "length_c_esd", this); } public FloatColumnBuilder enterLengthCSu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "length_c_su", this); } public FloatColumnBuilder enterReciprocalAngleAlphaEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "reciprocal_angle_alpha_esd", this); } public FloatColumnBuilder enterReciprocalAngleAlphaSu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "reciprocal_angle_alpha_su", this); } public FloatColumnBuilder enterReciprocalAngleBetaEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "reciprocal_angle_beta_esd", this); } public FloatColumnBuilder enterReciprocalAngleBetaSu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "reciprocal_angle_beta_su", this); } public FloatColumnBuilder enterReciprocalAngleGammaEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "reciprocal_angle_gamma_esd", this); } public FloatColumnBuilder enterReciprocalAngleGammaSu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "reciprocal_angle_gamma_su", this); } public FloatColumnBuilder enterReciprocalLengthAEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "reciprocal_length_a_esd", this); } public FloatColumnBuilder enterReciprocalLengthASu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "reciprocal_length_a_su", this); } public FloatColumnBuilder enterReciprocalLengthBEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "reciprocal_length_b_esd", this); } public FloatColumnBuilder enterReciprocalLengthBSu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "reciprocal_length_b_su", this); } public FloatColumnBuilder enterReciprocalLengthCEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "reciprocal_length_c_esd", this); } public FloatColumnBuilder enterReciprocalLengthCSu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "reciprocal_length_c_su", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } public StrColumnBuilder enterSpecialDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "special_details", this); } public FloatColumnBuilder enterVolumeEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "volume_esd", this); } public FloatColumnBuilder enterVolumeSu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "volume_su", this); } } public static class CellMeasurementBuilder extends CifCoreCategoryBuilder { private static final String CATEGORY_NAME = "cell_measurement"; public CellMeasurementBuilder(CifCoreBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterConditionId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "condition_id", this); } public StrColumnBuilder enterDiffrnId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "diffrn_id", this); } public FloatColumnBuilder enterPressure() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pressure", this); } public StrColumnBuilder enterRadiation() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "radiation", this); } public IntColumnBuilder enterReflnsUsed() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "reflns_used", this); } public FloatColumnBuilder enterThetaMax() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "theta_max", this); } public FloatColumnBuilder enterThetaMin() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "theta_min", this); } public FloatColumnBuilder enterWavelength() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "wavelength", this); } public FloatColumnBuilder enterWavelengthSu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "wavelength_su", this); } public FloatColumnBuilder enterPressureEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pressure_esd", this); } public FloatColumnBuilder enterPressureSu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pressure_su", this); } public FloatColumnBuilder enterTemp() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "temp", this); } public FloatColumnBuilder enterTemperature() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "temperature", this); } public FloatColumnBuilder enterTempEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "temp_esd", this); } public FloatColumnBuilder enterTemperatureSu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "temperature_su", this); } } public static class CellMeasurementReflnBuilder extends CifCoreCategoryBuilder { private static final String CATEGORY_NAME = "cell_measurement_refln"; public CellMeasurementReflnBuilder(CifCoreBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterHkl() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "hkl", this); } public IntColumnBuilder enterIndexH() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "index_h", this); } public IntColumnBuilder enterIndexK() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "index_k", this); } public IntColumnBuilder enterIndexL() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "index_l", this); } public FloatColumnBuilder enterTheta() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "theta", this); } public FloatColumnBuilder enterThetaSu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "theta_su", this); } } public static class DiffrnAttenuatorBuilder extends CifCoreCategoryBuilder { private static final String CATEGORY_NAME = "diffrn_attenuator"; public DiffrnAttenuatorBuilder(CifCoreBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "code", this); } public StrColumnBuilder enterMaterial() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "material", this); } public FloatColumnBuilder enterScale() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "scale", this); } } public static class DiffrnDetectorBuilder extends CifCoreCategoryBuilder { private static final String CATEGORY_NAME = "diffrn_detector"; public DiffrnDetectorBuilder(CifCoreBlockBuilder parent) { super(CATEGORY_NAME, parent); } public FloatColumnBuilder enterAreaResolMean() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "area_resol_mean", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } public StrColumnBuilder enterDetector() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "detector", this); } public StrColumnBuilder enterDescription() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "description", this); } public FloatColumnBuilder enterDtime() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "dtime", this); } public StrColumnBuilder enterType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "type", this); } public StrColumnBuilder enterMake() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "make", this); } } public static class DiffrnMeasurementBuilder extends CifCoreCategoryBuilder { private static final String CATEGORY_NAME = "diffrn_measurement"; public DiffrnMeasurementBuilder(CifCoreBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterSpecimenAttachmentType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "specimen_attachment_type", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } public StrColumnBuilder enterDevice() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "device", this); } public StrColumnBuilder enterDeviceClass() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "device_class", this); } public StrColumnBuilder enterDeviceDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "device_details", this); } public StrColumnBuilder enterDeviceType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "device_type", this); } public StrColumnBuilder enterDeviceMake() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "device_make", this); } public StrColumnBuilder enterMethod() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "method", this); } public StrColumnBuilder enterSpecimenSupport() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "specimen_support", this); } } public static class DiffrnOrientMatrixBuilder extends CifCoreCategoryBuilder { private static final String CATEGORY_NAME = "diffrn_orient_matrix"; public DiffrnOrientMatrixBuilder(CifCoreBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "type", this); } public FloatColumnBuilder enterUbij() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "ubij", this); } public FloatColumnBuilder enterUB11() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "UB[1][1]", this); } public FloatColumnBuilder enterUb11() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "ub_11", this); } public FloatColumnBuilder enterUB12() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "UB[1][2]", this); } public FloatColumnBuilder enterUb12() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "ub_12", this); } public FloatColumnBuilder enterUB13() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "UB[1][3]", this); } public FloatColumnBuilder enterUb13() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "ub_13", this); } public FloatColumnBuilder enterUB21() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "UB[2][1]", this); } public FloatColumnBuilder enterUb21() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "ub_21", this); } public FloatColumnBuilder enterUB22() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "UB[2][2]", this); } public FloatColumnBuilder enterUb22() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "ub_22", this); } public FloatColumnBuilder enterUB23() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "UB[2][3]", this); } public FloatColumnBuilder enterUb23() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "ub_23", this); } public FloatColumnBuilder enterUB31() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "UB[3][1]", this); } public FloatColumnBuilder enterUb31() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "ub_31", this); } public FloatColumnBuilder enterUB32() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "UB[3][2]", this); } public FloatColumnBuilder enterUb32() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "ub_32", this); } public FloatColumnBuilder enterUB33() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "UB[3][3]", this); } public FloatColumnBuilder enterUb33() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "ub_33", this); } } public static class DiffrnOrientReflnBuilder extends CifCoreCategoryBuilder { private static final String CATEGORY_NAME = "diffrn_orient_refln"; public DiffrnOrientReflnBuilder(CifCoreBlockBuilder parent) { super(CATEGORY_NAME, parent); } public FloatColumnBuilder enterAngleChi() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "angle_chi", this); } public FloatColumnBuilder enterAngleChiSu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "angle_chi_su", this); } public FloatColumnBuilder enterAngleKappa() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "angle_kappa", this); } public FloatColumnBuilder enterAngleKappaSu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "angle_kappa_su", this); } public FloatColumnBuilder enterAngleOmega() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "angle_omega", this); } public FloatColumnBuilder enterAngleOmegaSu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "angle_omega_su", this); } public FloatColumnBuilder enterAnglePhi() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "angle_phi", this); } public FloatColumnBuilder enterAnglePhiSu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "angle_phi_su", this); } public FloatColumnBuilder enterAnglePsi() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "angle_psi", this); } public FloatColumnBuilder enterAnglePsiSu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "angle_psi_su", this); } public FloatColumnBuilder enterAngleTheta() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "angle_theta", this); } public FloatColumnBuilder enterAngleThetaSu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "angle_theta_su", this); } public IntColumnBuilder enterHkl() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "hkl", this); } public IntColumnBuilder enterIndexH() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "index_h", this); } public IntColumnBuilder enterIndexK() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "index_k", this); } public IntColumnBuilder enterIndexL() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "index_l", this); } } public static class DiffrnRadiationBuilder extends CifCoreCategoryBuilder { private static final String CATEGORY_NAME = "diffrn_radiation"; public DiffrnRadiationBuilder(CifCoreBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterCollimation() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "collimation", this); } public FloatColumnBuilder enterFilterEdge() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "filter_edge", this); } public FloatColumnBuilder enterInhomogeneity() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "inhomogeneity", this); } public StrColumnBuilder enterMonochromator() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "monochromator", this); } public FloatColumnBuilder enterPolarisnNorm() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "polarisn_norm", this); } public FloatColumnBuilder enterPolarisnRatio() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "polarisn_ratio", this); } public StrColumnBuilder enterProbe() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "probe", this); } public StrColumnBuilder enterType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "type", this); } public StrColumnBuilder enterXraySymbol() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "xray_symbol", this); } public FloatColumnBuilder enterDetectorDtime() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "detector_dtime", this); } public StrColumnBuilder enterWavelengthDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "wavelength_details", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } public StrColumnBuilder enterWavelengthDetermination() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "wavelength_determination", this); } public StrColumnBuilder enterDetermination() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "determination", this); } public StrColumnBuilder enterWavelengthId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "wavelength_id", this); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } } public static class DiffrnRadiationWavelengthBuilder extends CifCoreCategoryBuilder { private static final String CATEGORY_NAME = "diffrn_radiation_wavelength"; public DiffrnRadiationWavelengthBuilder(CifCoreBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "type", this); } public FloatColumnBuilder enterWt() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "wt", this); } public StrColumnBuilder enterXraySymbol() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "xray_symbol", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } public StrColumnBuilder enterDetermination() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "determination", this); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public FloatColumnBuilder enterWavelength() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "wavelength", this); } public FloatColumnBuilder enterValue() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "value", this); } public FloatColumnBuilder enterWavelengthSu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "wavelength_su", this); } public FloatColumnBuilder enterValueSu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "value_su", this); } } public static class DiffrnReflnBuilder extends CifCoreCategoryBuilder { private static final String CATEGORY_NAME = "diffrn_refln"; public DiffrnReflnBuilder(CifCoreBlockBuilder parent) { super(CATEGORY_NAME, parent); } public FloatColumnBuilder enterAngleChi() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "angle_chi", this); } public FloatColumnBuilder enterAngleKappa() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "angle_kappa", this); } public FloatColumnBuilder enterAngleOmega() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "angle_omega", this); } public FloatColumnBuilder enterAnglePhi() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "angle_phi", this); } public FloatColumnBuilder enterAnglePsi() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "angle_psi", this); } public FloatColumnBuilder enterAngleTheta() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "angle_theta", this); } public StrColumnBuilder enterAttenuatorCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "attenuator_code", this); } public StrColumnBuilder enterClassCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "class_code", this); } public IntColumnBuilder enterCountsBg1() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "counts_bg_1", this); } public IntColumnBuilder enterCountsBg2() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "counts_bg_2", this); } public FloatColumnBuilder enterCountsNet() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "counts_net", this); } public FloatColumnBuilder enterCountsNetSu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "counts_net_su", this); } public IntColumnBuilder enterCountsPeak() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "counts_peak", this); } public IntColumnBuilder enterCountsTotal() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "counts_total", this); } public FloatColumnBuilder enterDetectSlitHoriz() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "detect_slit_horiz", this); } public FloatColumnBuilder enterDetectSlitVert() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "detect_slit_vert", this); } public FloatColumnBuilder enterElapsedTime() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "elapsed_time", this); } public IntColumnBuilder enterHkl() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "hkl", this); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public IntColumnBuilder enterIndexH() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "index_h", this); } public IntColumnBuilder enterIndexK() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "index_k", this); } public IntColumnBuilder enterIndexL() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "index_l", this); } public FloatColumnBuilder enterIntensityBg1() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "intensity_bg_1", this); } public FloatColumnBuilder enterIntensityBg1Su() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "intensity_bg_1_su", this); } public FloatColumnBuilder enterIntensityBg2() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "intensity_bg_2", this); } public FloatColumnBuilder enterIntensityBg2Su() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "intensity_bg_2_su", this); } public FloatColumnBuilder enterIntensityNet() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "intensity_net", this); } public FloatColumnBuilder enterIntensityPeak() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "intensity_peak", this); } public FloatColumnBuilder enterIntensityPeakSu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "intensity_peak_su", this); } public FloatColumnBuilder enterIntensityTotal() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "intensity_total", this); } public FloatColumnBuilder enterIntensityTotalSu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "intensity_total_su", this); } public StrColumnBuilder enterScaleGroupCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "scale_group_code", this); } public StrColumnBuilder enterScanMode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "scan_mode", this); } public StrColumnBuilder enterScanModeBackgd() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "scan_mode_backgd", this); } public FloatColumnBuilder enterScanRate() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "scan_rate", this); } public FloatColumnBuilder enterScanTimeBackgd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "scan_time_backgd", this); } public FloatColumnBuilder enterScanWidth() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "scan_width", this); } public StrColumnBuilder enterStandardCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "standard_code", this); } public FloatColumnBuilder enterWavelength() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "wavelength", this); } public StrColumnBuilder enterWavelengthId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "wavelength_id", this); } public FloatColumnBuilder enterIntensitySigma() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "intensity_sigma", this); } public FloatColumnBuilder enterIntensityU() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "intensity_u", this); } public FloatColumnBuilder enterIntensityNetSu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "intensity_net_su", this); } public FloatColumnBuilder enterSintOverLambda() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "sint_over_lambda", this); } public FloatColumnBuilder enterSinThetaOverLambda() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "sin_theta_over_lambda", this); } } public static class DiffrnReflnsBuilder extends CifCoreCategoryBuilder { private static final String CATEGORY_NAME = "diffrn_reflns"; public DiffrnReflnsBuilder(CifCoreBlockBuilder parent) { super(CATEGORY_NAME, parent); } public FloatColumnBuilder enterAvREquivalents() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "av_r_equivalents", this); } public FloatColumnBuilder enterLaueMeasuredFractionFull() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "laue_measured_fraction_full", this); } public FloatColumnBuilder enterLaueMeasuredFractionMax() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "laue_measured_fraction_max", this); } public IntColumnBuilder enterLimitHMax() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "limit_h_max", this); } public IntColumnBuilder enterLimitHMin() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "limit_h_min", this); } public IntColumnBuilder enterLimitKMax() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "limit_k_max", this); } public IntColumnBuilder enterLimitKMin() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "limit_k_min", this); } public IntColumnBuilder enterLimitLMax() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "limit_l_max", this); } public IntColumnBuilder enterLimitLMin() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "limit_l_min", this); } public IntColumnBuilder enterLimitMax() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "limit_max", this); } public IntColumnBuilder enterLimitMin() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "limit_min", this); } public IntColumnBuilder enterNumber() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "number", this); } public FloatColumnBuilder enterPointMeasuredFractionFull() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "point_measured_fraction_full", this); } public FloatColumnBuilder enterPointMeasuredFractionMax() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "point_measured_fraction_max", this); } public StrColumnBuilder enterReductionProcess() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "reduction_process", this); } public FloatColumnBuilder enterResolutionFull() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "resolution_full", this); } public FloatColumnBuilder enterResolutionMax() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "resolution_max", this); } public FloatColumnBuilder enterThetaFull() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "theta_full", this); } public FloatColumnBuilder enterThetaMax() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "theta_max", this); } public FloatColumnBuilder enterThetaMin() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "theta_min", this); } public FloatColumnBuilder enterAvUnetI_netI() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "av_unetI/netI", this); } public FloatColumnBuilder enterAvSigmaIOverNetI() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "av_sigmaI_over_netI", this); } public FloatColumnBuilder enterAvSunetiOverNeti() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "av_suneti_over_neti", this); } public FloatColumnBuilder enterTransfMatrix11() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "transf_matrix[1][1]", this); } public FloatColumnBuilder enter_11() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "11", this); } public FloatColumnBuilder enterTransfMatrix12() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "transf_matrix[1][2]", this); } public FloatColumnBuilder enter_12() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "12", this); } public FloatColumnBuilder enterTransfMatrix13() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "transf_matrix[1][3]", this); } public FloatColumnBuilder enter_13() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "13", this); } public FloatColumnBuilder enterTransfMatrix21() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "transf_matrix[2][1]", this); } public FloatColumnBuilder enter_21() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "21", this); } public FloatColumnBuilder enterTransfMatrix22() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "transf_matrix[2][2]", this); } public FloatColumnBuilder enter_22() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "22", this); } public FloatColumnBuilder enterTransfMatrix23() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "transf_matrix[2][3]", this); } public FloatColumnBuilder enter_23() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "23", this); } public FloatColumnBuilder enterTransfMatrix31() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "transf_matrix[3][1]", this); } public FloatColumnBuilder enter_31() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "31", this); } public FloatColumnBuilder enterTransfMatrix32() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "transf_matrix[3][2]", this); } public FloatColumnBuilder enter_32() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "32", this); } public FloatColumnBuilder enterTransfMatrix33() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "transf_matrix[3][3]", this); } public FloatColumnBuilder enter_33() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "33", this); } } public static class DiffrnReflnsClassBuilder extends CifCoreCategoryBuilder { private static final String CATEGORY_NAME = "diffrn_reflns_class"; public DiffrnReflnsClassBuilder(CifCoreBlockBuilder parent) { super(CATEGORY_NAME, parent); } public FloatColumnBuilder enterAvREq() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "av_r_eq", this); } public StrColumnBuilder enterCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "code", this); } public FloatColumnBuilder enterDResHigh() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "d_res_high", this); } public FloatColumnBuilder enterDResLow() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "d_res_low", this); } public StrColumnBuilder enterDescription() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "description", this); } public IntColumnBuilder enterNumber() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "number", this); } public FloatColumnBuilder enterAvUI_I() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "av_uI/I", this); } public FloatColumnBuilder enterAvSgI_I() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "av_sgI/I", this); } public FloatColumnBuilder enterAvSuiOverI() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "av_sui_over_i", this); } } public static class DiffrnReflnsTransfMatrixBuilder extends CifCoreCategoryBuilder { private static final String CATEGORY_NAME = "diffrn_reflns_transf_matrix"; public DiffrnReflnsTransfMatrixBuilder(CifCoreBlockBuilder parent) { super(CATEGORY_NAME, parent); } public FloatColumnBuilder enterTij() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "tij", this); } public FloatColumnBuilder enter_11() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "11", this); } public FloatColumnBuilder enter_12() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "12", this); } public FloatColumnBuilder enter_13() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "13", this); } public FloatColumnBuilder enter_21() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "21", this); } public FloatColumnBuilder enter_22() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "22", this); } public FloatColumnBuilder enter_23() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "23", this); } public FloatColumnBuilder enter_31() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "31", this); } public FloatColumnBuilder enter_32() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "32", this); } public FloatColumnBuilder enter_33() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "33", this); } } public static class DiffrnScaleGroupBuilder extends CifCoreCategoryBuilder { private static final String CATEGORY_NAME = "diffrn_scale_group"; public DiffrnScaleGroupBuilder(CifCoreBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "code", this); } public FloatColumnBuilder enterINet() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "i_net", this); } public FloatColumnBuilder enterINetSu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "i_net_su", this); } } public static class DiffrnSourceBuilder extends CifCoreCategoryBuilder { private static final String CATEGORY_NAME = "diffrn_source"; public DiffrnSourceBuilder(CifCoreBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterBeamline() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "beamline", this); } public FloatColumnBuilder enterCurrent() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "current", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } public StrColumnBuilder enterDevice() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "device", this); } public StrColumnBuilder enterFacility() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "facility", this); } public FloatColumnBuilder enterPower() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "power", this); } public StrColumnBuilder enterSize() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "size", this); } public StrColumnBuilder enterTarget() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "target", this); } public FloatColumnBuilder enterVoltage() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "voltage", this); } public StrColumnBuilder enterSource() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "source", this); } public StrColumnBuilder enterDescription() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "description", this); } public StrColumnBuilder enterType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "type", this); } public StrColumnBuilder enterMake() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "make", this); } public FloatColumnBuilder enterTake_offAngle() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "take-off_angle", this); } public FloatColumnBuilder enterTakeOffAngle() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "take_off_angle", this); } } public static class DiffrnStandardsBuilder extends CifCoreCategoryBuilder { private static final String CATEGORY_NAME = "diffrn_standards"; public DiffrnStandardsBuilder(CifCoreBlockBuilder parent) { super(CATEGORY_NAME, parent); } public FloatColumnBuilder enterDecayPercentSu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "decay_percent_su", this); } public IntColumnBuilder enterIntervalCount() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "interval_count", this); } public FloatColumnBuilder enterIntervalTime() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "interval_time", this); } public IntColumnBuilder enterNumber() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "number", this); } public FloatColumnBuilder enterScaleSuAverageSu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "scale_su_average_su", this); } public FloatColumnBuilder enterDecay() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "decay_%", this); } public FloatColumnBuilder enterDecayPercent() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "decay_percent", this); } public FloatColumnBuilder enterScaleSigma() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "scale_sigma", this); } public FloatColumnBuilder enterScaleU() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "scale_u", this); } public FloatColumnBuilder enterScaleSuAverage() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "scale_su_average", this); } } public static class DiffrnStandardReflnBuilder extends CifCoreCategoryBuilder { private static final String CATEGORY_NAME = "diffrn_standard_refln"; public DiffrnStandardReflnBuilder(CifCoreBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterHkl() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "hkl", this); } public IntColumnBuilder enterIndexH() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "index_h", this); } public IntColumnBuilder enterIndexK() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "index_k", this); } public IntColumnBuilder enterIndexL() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "index_l", this); } public StrColumnBuilder enterDiffrnId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "diffrn_id", this); } public StrColumnBuilder enterCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "code", this); } } public static class ReflnBuilder extends CifCoreCategoryBuilder { private static final String CATEGORY_NAME = "refln"; public ReflnBuilder(CifCoreBlockBuilder parent) { super(CATEGORY_NAME, parent); } public FloatColumnBuilder enterACalc() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "a_calc", this); } public FloatColumnBuilder enterACalcSu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "a_calc_su", this); } public FloatColumnBuilder enterAMeas() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "a_meas", this); } public FloatColumnBuilder enterAMeasSu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "a_meas_su", this); } public FloatColumnBuilder enterBCalc() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "b_calc", this); } public FloatColumnBuilder enterBCalcSu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "b_calc_su", this); } public FloatColumnBuilder enterBMeas() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "b_meas", this); } public FloatColumnBuilder enterBMeasSu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "b_meas_su", this); } public StrColumnBuilder enterClassCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "class_code", this); } public FloatColumnBuilder enterDSpacing() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "d_spacing", this); } public FloatColumnBuilder enterFCalc() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "f_calc", this); } public FloatColumnBuilder enterFCalcSu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "f_calc_su", this); } public StrColumnBuilder enterFComplex() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "f_complex", this); } public StrColumnBuilder enterFComplexSu() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "f_complex_su", this); } public FloatColumnBuilder enterFMeas() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "f_meas", this); } public FloatColumnBuilder enterFSquaredCalc() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "f_squared_calc", this); } public FloatColumnBuilder enterFSquaredCalcSu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "f_squared_calc_su", this); } public FloatColumnBuilder enterFSquaredMeas() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "f_squared_meas", this); } public FloatColumnBuilder enterFom() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "fom", this); } public FloatColumnBuilder enterFormFactorTable() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "form_factor_table", this); } public IntColumnBuilder enterHkl() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "hkl", this); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public IntColumnBuilder enterIndexH() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "index_h", this); } public IntColumnBuilder enterIndexK() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "index_k", this); } public IntColumnBuilder enterIndexL() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "index_l", this); } public FloatColumnBuilder enterIntensityCalc() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "intensity_calc", this); } public FloatColumnBuilder enterIntensityCalcSu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "intensity_calc_su", this); } public FloatColumnBuilder enterIntensityMeas() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "intensity_meas", this); } public FloatColumnBuilder enterLpFactor() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "lp_factor", this); } public FloatColumnBuilder enterMeanPathLengthTbar() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "mean_path_length_tbar", this); } public FloatColumnBuilder enterPhaseCalc() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "phase_calc", this); } public FloatColumnBuilder enterPhaseCalcSu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "phase_calc_su", this); } public FloatColumnBuilder enterPhaseMeas() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "phase_meas", this); } public FloatColumnBuilder enterPhaseMeasSu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "phase_meas_su", this); } public StrColumnBuilder enterRefinementStatus() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "refinement_status", this); } public StrColumnBuilder enterScaleGroupCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "scale_group_code", this); } public IntColumnBuilder enterSymmetryEpsilon() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "symmetry_epsilon", this); } public IntColumnBuilder enterSymmetryMultiplicity() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "symmetry_multiplicity", this); } public FloatColumnBuilder enterWavelength() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "wavelength", this); } public StrColumnBuilder enterWavelengthId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "wavelength_id", this); } public FloatColumnBuilder enterFMeasSigma() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "F_meas_sigma", this); } public FloatColumnBuilder enterFMeasSu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "f_meas_su", this); } public FloatColumnBuilder enterFSquaredSigma() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "F_squared_sigma", this); } public FloatColumnBuilder enterFSquaredMeasSu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "f_squared_meas_su", this); } public StrColumnBuilder enterObservedStatus() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "observed_status", this); } public StrColumnBuilder enterStatus() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "status", this); } public StrColumnBuilder enterIncludeStatus() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "include_status", this); } public FloatColumnBuilder enterIntensitySigma() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "intensity_sigma", this); } public FloatColumnBuilder enterIntensityMeasSu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "intensity_meas_su", this); } public FloatColumnBuilder enterSintOverLambda() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "sint_over_lambda", this); } public FloatColumnBuilder enterSinThetaOverLambda() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "sin_theta_over_lambda", this); } } public static class ReflnsBuilder extends CifCoreCategoryBuilder { private static final String CATEGORY_NAME = "reflns"; public ReflnsBuilder(CifCoreBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterApplyDispersionToFcalc() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "apply_dispersion_to_fcalc", this); } public FloatColumnBuilder enterDResolutionHigh() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "d_resolution_high", this); } public FloatColumnBuilder enterDResolutionLow() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "d_resolution_low", this); } public FloatColumnBuilder enterFriedelCoverage() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "friedel_coverage", this); } public FloatColumnBuilder enterFriedelFractionFull() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "friedel_fraction_full", this); } public FloatColumnBuilder enterFriedelFractionMax() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "friedel_fraction_max", this); } public IntColumnBuilder enterLimitHMax() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "limit_h_max", this); } public IntColumnBuilder enterLimitHMin() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "limit_h_min", this); } public IntColumnBuilder enterLimitKMax() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "limit_k_max", this); } public IntColumnBuilder enterLimitKMin() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "limit_k_min", this); } public IntColumnBuilder enterLimitLMax() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "limit_l_max", this); } public IntColumnBuilder enterLimitLMin() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "limit_l_min", this); } public FloatColumnBuilder enterLimitMax() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "limit_max", this); } public IntColumnBuilder enterLimitMin() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "limit_min", this); } public IntColumnBuilder enterNumberObs() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "number_obs", this); } public IntColumnBuilder enterNumberGt() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "number_gt", this); } public IntColumnBuilder enterNumberAll() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "number_all", this); } public IntColumnBuilder enterNumberTotal() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "number_total", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } public StrColumnBuilder enterSpecialDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "special_details", this); } public StrColumnBuilder enterObservedCriterion() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "observed_criterion", this); } public StrColumnBuilder enterThresholdExpression() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "threshold_expression", this); } } public static class ReflnsClassBuilder extends CifCoreCategoryBuilder { private static final String CATEGORY_NAME = "reflns_class"; public ReflnsClassBuilder(CifCoreBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "code", this); } public FloatColumnBuilder enterDResHigh() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "d_res_high", this); } public FloatColumnBuilder enterDResLow() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "d_res_low", this); } public StrColumnBuilder enterDescription() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "description", this); } public IntColumnBuilder enterNumberGt() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "number_gt", this); } public IntColumnBuilder enterNumberTotal() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "number_total", this); } public FloatColumnBuilder enterRFactorAll() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "r_factor_all", this); } public FloatColumnBuilder enterRFactorGt() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "r_factor_gt", this); } public FloatColumnBuilder enterRFsqdFactor() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "r_fsqd_factor", this); } public FloatColumnBuilder enterRIFactor() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "r_i_factor", this); } public FloatColumnBuilder enterWrFactorAll() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "wr_factor_all", this); } } public static class ReflnsScaleBuilder extends CifCoreCategoryBuilder { private static final String CATEGORY_NAME = "reflns_scale"; public ReflnsScaleBuilder(CifCoreBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterGroupCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "group_code", this); } public FloatColumnBuilder enterMeasF() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "meas_f", this); } public FloatColumnBuilder enterMeasFSu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "meas_f_su", this); } public FloatColumnBuilder enterMeasFSquared() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "meas_f_squared", this); } public FloatColumnBuilder enterMeasFSquaredSu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "meas_f_squared_su", this); } public FloatColumnBuilder enterMeasIntensity() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "meas_intensity", this); } public FloatColumnBuilder enterMeasIntensitySu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "meas_intensity_su", this); } } public static class ReflnsShellBuilder extends CifCoreCategoryBuilder { private static final String CATEGORY_NAME = "reflns_shell"; public ReflnsShellBuilder(CifCoreBlockBuilder parent) { super(CATEGORY_NAME, parent); } public FloatColumnBuilder enterDResHigh() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "d_res_high", this); } public FloatColumnBuilder enterDResLimits() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "d_res_limits", this); } public FloatColumnBuilder enterDResLow() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "d_res_low", this); } public IntColumnBuilder enterNumberMeasuredAll() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "number_measured_all", this); } public IntColumnBuilder enterNumberUniqueAll() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "number_unique_all", this); } public FloatColumnBuilder enterPercentPossibleAll() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "percent_possible_all", this); } public FloatColumnBuilder enterRmergeFAll() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "rmerge_f_all", this); } public FloatColumnBuilder enterRmergeIAll() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "rmerge_i_all", this); } public FloatColumnBuilder enterMeanIOverSigIAll() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "meanI_over_sigI_all", this); } public FloatColumnBuilder enterMeanIOverUIAll() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "meanI_over_uI_all", this); } public FloatColumnBuilder enterMeaniOverSuiAll() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "meani_over_sui_all", this); } public FloatColumnBuilder enterMeanIOverSigIObs() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "meanI_over_sigI_obs", this); } public FloatColumnBuilder enterMeanIOverSigIGt() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "meanI_over_sigI_gt", this); } public FloatColumnBuilder enterMeanIOverUIGt() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "meanI_over_uI_gt", this); } public FloatColumnBuilder enterMeaniOverSuiGt() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "meani_over_sui_gt", this); } public IntColumnBuilder enterNumberMeasuredObs() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "number_measured_obs", this); } public IntColumnBuilder enterNumberMeasuredGt() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "number_measured_gt", this); } public IntColumnBuilder enterNumberPossibleAll() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "number_possible_all", this); } public IntColumnBuilder enterNumberPossible() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "number_possible", this); } public IntColumnBuilder enterNumberUniqueObs() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "number_unique_obs", this); } public IntColumnBuilder enterNumberUniqueGt() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "number_unique_gt", this); } public FloatColumnBuilder enterPercentPossibleObs() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "percent_possible_obs", this); } public FloatColumnBuilder enterPercentPossibleGt() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "percent_possible_gt", this); } public FloatColumnBuilder enterRmergeFObs() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "Rmerge_F_obs", this); } public FloatColumnBuilder enterRmergeFGt() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "rmerge_f_gt", this); } public FloatColumnBuilder enterRmergeIObs() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "Rmerge_I_obs", this); } public FloatColumnBuilder enterRmergeIGt() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "rmerge_i_gt", this); } } public static class ExptlBuilder extends CifCoreCategoryBuilder { private static final String CATEGORY_NAME = "exptl"; public ExptlBuilder(CifCoreBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterCrystalsNumber() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "crystals_number", this); } public StrColumnBuilder enterMethod() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "method", this); } public StrColumnBuilder enterMethodDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "method_details", this); } public FloatColumnBuilder enterTransmissionFactorMax() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "transmission_factor_max", this); } public FloatColumnBuilder enterTransmissionFactorMaxSu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "transmission_factor_max_su", this); } public FloatColumnBuilder enterTransmissionFactorMin() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "transmission_factor_min", this); } public FloatColumnBuilder enterTransmissionFactorMinSu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "transmission_factor_min_su", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } public StrColumnBuilder enterSpecialDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "special_details", this); } public FloatColumnBuilder enterAbsorptCoefficientMu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "absorpt_coefficient_mu", this); } public FloatColumnBuilder enterCoefficientMu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "coefficient_mu", this); } public FloatColumnBuilder enterAbsorptCorrectionTMax() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "absorpt_correction_T_max", this); } public FloatColumnBuilder enterCorrectionTMax() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "correction_t_max", this); } public FloatColumnBuilder enterAbsorptCorrectionTMin() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "absorpt_correction_T_min", this); } public FloatColumnBuilder enterCorrectionTMin() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "correction_t_min", this); } public StrColumnBuilder enterAbsorptCorrectionType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "absorpt_correction_type", this); } public StrColumnBuilder enterCorrectionType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "correction_type", this); } public StrColumnBuilder enterAbsorptProcessDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "absorpt_process_details", this); } public StrColumnBuilder enterProcessDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "process_details", this); } } public static class ChemicalBuilder extends CifCoreCategoryBuilder { private static final String CATEGORY_NAME = "chemical"; public ChemicalBuilder(CifCoreBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterAbsoluteConfiguration() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "absolute_configuration", this); } public StrColumnBuilder enterCompoundSource() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "compound_source", this); } public FloatColumnBuilder enterEnantioexcessBulk() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "enantioexcess_bulk", this); } public FloatColumnBuilder enterEnantioexcessBulkSu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "enantioexcess_bulk_su", this); } public StrColumnBuilder enterEnantioexcessBulkTechnique() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "enantioexcess_bulk_technique", this); } public FloatColumnBuilder enterEnantioexcessCrystal() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "enantioexcess_crystal", this); } public FloatColumnBuilder enterEnantioexcessCrystalSu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "enantioexcess_crystal_su", this); } public StrColumnBuilder enterEnantioexcessCrystalTechnique() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "enantioexcess_crystal_technique", this); } public StrColumnBuilder enterIdentifierInchi() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "identifier_inchi", this); } public StrColumnBuilder enterIdentifierInchiKey() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "identifier_inchi_key", this); } public StrColumnBuilder enterIdentifierInchiVersion() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "identifier_inchi_version", this); } public FloatColumnBuilder enterMeltingPoint() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "melting_point", this); } public FloatColumnBuilder enterMeltingPointSu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "melting_point_su", this); } public FloatColumnBuilder enterMeltingPointGt() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "melting_point_gt", this); } public FloatColumnBuilder enterMeltingPointLt() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "melting_point_lt", this); } public StrColumnBuilder enterNameCommon() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "name_common", this); } public StrColumnBuilder enterNameMineral() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "name_mineral", this); } public StrColumnBuilder enterNameStructureType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "name_structure_type", this); } public StrColumnBuilder enterNameSystematic() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "name_systematic", this); } public StrColumnBuilder enterOpticalRotation() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "optical_rotation", this); } public StrColumnBuilder enterPropertiesBiological() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "properties_biological", this); } public StrColumnBuilder enterPropertiesPhysical() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "properties_physical", this); } public FloatColumnBuilder enterTemperatureDecomposition() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "temperature_decomposition", this); } public FloatColumnBuilder enterTemperatureDecompositionGt() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "temperature_decomposition_gt", this); } public FloatColumnBuilder enterTemperatureDecompositionLt() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "temperature_decomposition_lt", this); } public FloatColumnBuilder enterTemperatureSublimation() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "temperature_sublimation", this); } public FloatColumnBuilder enterTemperatureSublimationGt() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "temperature_sublimation_gt", this); } public FloatColumnBuilder enterTemperatureSublimationLt() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "temperature_sublimation_lt", this); } public FloatColumnBuilder enterTemperatureDecompositionEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "temperature_decomposition_esd", this); } public FloatColumnBuilder enterTemperatureDecompositionSu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "temperature_decomposition_su", this); } public FloatColumnBuilder enterTemperatureSublimationEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "temperature_sublimation_esd", this); } public FloatColumnBuilder enterTemperatureSublimationSu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "temperature_sublimation_su", this); } } public static class ChemicalConnAtomBuilder extends CifCoreCategoryBuilder { private static final String CATEGORY_NAME = "chemical_conn_atom"; public ChemicalConnAtomBuilder(CifCoreBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterCharge() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "charge", this); } public FloatColumnBuilder enterDisplayX() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "display_x", this); } public FloatColumnBuilder enterDisplayY() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "display_y", this); } public IntColumnBuilder enterNca() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "nca", this); } public IntColumnBuilder enterNh() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "nh", this); } public IntColumnBuilder enterNumber() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "number", this); } public StrColumnBuilder enterTypeSymbol() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "type_symbol", this); } } public static class ChemicalConnBondBuilder extends CifCoreCategoryBuilder { private static final String CATEGORY_NAME = "chemical_conn_bond"; public ChemicalConnBondBuilder(CifCoreBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public IntColumnBuilder enterAtom1() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "atom_1", this); } public IntColumnBuilder enterAtom2() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "atom_2", this); } public FloatColumnBuilder enterDistance() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "distance", this); } public StrColumnBuilder enterType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "type", this); } } public static class ChemicalFormulaBuilder extends CifCoreCategoryBuilder { private static final String CATEGORY_NAME = "chemical_formula"; public ChemicalFormulaBuilder(CifCoreBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterAnalytical() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "analytical", this); } public StrColumnBuilder enterIupac() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "iupac", this); } public StrColumnBuilder enterMoiety() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "moiety", this); } public StrColumnBuilder enterStructural() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "structural", this); } public StrColumnBuilder enterSum() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "sum", this); } public FloatColumnBuilder enterWeight() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "weight", this); } public FloatColumnBuilder enterWeightMeas() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "weight_meas", this); } public FloatColumnBuilder enterWeightMeasSu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "weight_meas_su", this); } } public static class ExptlAbsorptBuilder extends CifCoreCategoryBuilder { private static final String CATEGORY_NAME = "exptl_absorpt"; public ExptlAbsorptBuilder(CifCoreBlockBuilder parent) { super(CATEGORY_NAME, parent); } public FloatColumnBuilder enterCoefficientMuSu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "coefficient_mu_su", this); } public StrColumnBuilder enterSpecialDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "special_details", this); } public FloatColumnBuilder enterCoefficientMu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "coefficient_mu", this); } public FloatColumnBuilder enterCorrectionTMax() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "correction_t_max", this); } public FloatColumnBuilder enterCorrectionTMin() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "correction_t_min", this); } public StrColumnBuilder enterCorrectionType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "correction_type", this); } public StrColumnBuilder enterProcessDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "process_details", this); } } public static class ExptlCrystalBuilder extends CifCoreCategoryBuilder { private static final String CATEGORY_NAME = "exptl_crystal"; public ExptlCrystalBuilder(CifCoreBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterColour() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "colour", this); } public FloatColumnBuilder enterDensityDiffrn() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "density_diffrn", this); } public FloatColumnBuilder enterDensityDiffrnSu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "density_diffrn_su", this); } public FloatColumnBuilder enterDensityMeas() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "density_meas", this); } public FloatColumnBuilder enterDensityMeasGt() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "density_meas_gt", this); } public FloatColumnBuilder enterDensityMeasLt() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "density_meas_lt", this); } public FloatColumnBuilder enterDensityMeasTemp() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "density_meas_temp", this); } public FloatColumnBuilder enterDensityMeasTempGt() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "density_meas_temp_gt", this); } public FloatColumnBuilder enterDensityMeasTempLt() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "density_meas_temp_lt", this); } public StrColumnBuilder enterDensityMethod() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "density_method", this); } public StrColumnBuilder enterDescription() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "description", this); } public FloatColumnBuilder enterF000() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "f_000", this); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterPreparation() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "preparation", this); } public StrColumnBuilder enterPressureHistory() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pressure_history", this); } public StrColumnBuilder enterRecrystallizationMethod() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "recrystallization_method", this); } public FloatColumnBuilder enterSizeLength() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "size_length", this); } public FloatColumnBuilder enterSizeLengthSu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "size_length_su", this); } public FloatColumnBuilder enterSizeMax() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "size_max", this); } public FloatColumnBuilder enterSizeMaxSu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "size_max_su", this); } public FloatColumnBuilder enterSizeMid() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "size_mid", this); } public FloatColumnBuilder enterSizeMidSu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "size_mid_su", this); } public FloatColumnBuilder enterSizeMin() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "size_min", this); } public FloatColumnBuilder enterSizeMinSu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "size_min_su", this); } public FloatColumnBuilder enterSizeRad() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "size_rad", this); } public FloatColumnBuilder enterSizeRadSu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "size_rad_su", this); } public StrColumnBuilder enterThermalHistory() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "thermal_history", this); } public FloatColumnBuilder enterDensityMeasEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "density_meas_esd", this); } public FloatColumnBuilder enterDensityMeasSu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "density_meas_su", this); } public FloatColumnBuilder enterDensityMeasTempEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "density_meas_temp_esd", this); } public FloatColumnBuilder enterDensityMeasTempSu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "density_meas_temp_su", this); } public StrColumnBuilder enterColourLustre() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "colour_lustre", this); } public StrColumnBuilder enterGeneral() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "general", this); } public StrColumnBuilder enterColourPrimary() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "colour_primary", this); } public StrColumnBuilder enterHue() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "hue", this); } public StrColumnBuilder enterColourModifier() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "colour_modifier", this); } public StrColumnBuilder enterIntensity() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "intensity", this); } } public static class ExptlCrystalAppearanceBuilder extends CifCoreCategoryBuilder { private static final String CATEGORY_NAME = "exptl_crystal_appearance"; public ExptlCrystalAppearanceBuilder(CifCoreBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterGeneral() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "general", this); } public StrColumnBuilder enterHue() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "hue", this); } public StrColumnBuilder enterIntensity() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "intensity", this); } } public static class ExptlCrystalFaceBuilder extends CifCoreCategoryBuilder { private static final String CATEGORY_NAME = "exptl_crystal_face"; public ExptlCrystalFaceBuilder(CifCoreBlockBuilder parent) { super(CATEGORY_NAME, parent); } public FloatColumnBuilder enterDiffrChi() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "diffr_chi", this); } public FloatColumnBuilder enterDiffrChiSu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "diffr_chi_su", this); } public FloatColumnBuilder enterDiffrKappa() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "diffr_kappa", this); } public FloatColumnBuilder enterDiffrKappaSu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "diffr_kappa_su", this); } public FloatColumnBuilder enterDiffrPhi() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "diffr_phi", this); } public FloatColumnBuilder enterDiffrPhiSu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "diffr_phi_su", this); } public FloatColumnBuilder enterDiffrPsi() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "diffr_psi", this); } public FloatColumnBuilder enterDiffrPsiSu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "diffr_psi_su", this); } public IntColumnBuilder enterHkl() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "hkl", this); } public IntColumnBuilder enterIndexH() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "index_h", this); } public IntColumnBuilder enterIndexK() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "index_k", this); } public IntColumnBuilder enterIndexL() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "index_l", this); } public FloatColumnBuilder enterPerpDist() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "perp_dist", this); } public FloatColumnBuilder enterPerpDistSu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "perp_dist_su", this); } } public static class SpaceGroupBuilder extends CifCoreCategoryBuilder { private static final String CATEGORY_NAME = "space_group"; public SpaceGroupBuilder(CifCoreBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterBravaisType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "bravais_type", this); } public StrColumnBuilder enterCentringType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "centring_type", this); } public StrColumnBuilder enterCrystalSystem() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "crystal_system", this); } public StrColumnBuilder enterItCoordinateSystemCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "it_coordinate_system_code", this); } public StrColumnBuilder enterLaueClass() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "laue_class", this); } public IntColumnBuilder enterMultiplicity() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "multiplicity", this); } public StrColumnBuilder enterNameH_mAlt() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "name_h-m_alt", this); } public StrColumnBuilder enterNameH_mAltDescription() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "name_h-m_alt_description", this); } public StrColumnBuilder enterNameH_mRef() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "name_h-m_ref", this); } public StrColumnBuilder enterNameSchoenflies() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "name_schoenflies", this); } public StrColumnBuilder enterPattersonNameH_m() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "patterson_name_h-m", this); } public StrColumnBuilder enterPointGroupH_m() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "point_group_h-m", this); } public IntColumnBuilder enterItNumber() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "it_number", this); } public StrColumnBuilder enterNameH_mFull() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "name_h-m_full", this); } public StrColumnBuilder enterNameHall() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "name_hall", this); } } public static class SymmetryBuilder extends CifCoreCategoryBuilder { private static final String CATEGORY_NAME = "symmetry"; public SymmetryBuilder(CifCoreBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterCellSetting() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "cell_setting", this); } public IntColumnBuilder enterIntTablesNumber() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "Int_Tables_number", this); } public StrColumnBuilder enterSpaceGroupNameH_M() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "space_group_name_H-M", this); } public StrColumnBuilder enterSpaceGroupNameHall() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "space_group_name_Hall", this); } } public static class SpaceGroupGeneratorBuilder extends CifCoreCategoryBuilder { private static final String CATEGORY_NAME = "space_group_generator"; public SpaceGroupGeneratorBuilder(CifCoreBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterKey() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "key", this); } public StrColumnBuilder enterXyz() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "xyz", this); } } public static class SpaceGroupSymopBuilder extends CifCoreCategoryBuilder { private static final String CATEGORY_NAME = "space_group_symop"; public SpaceGroupSymopBuilder(CifCoreBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterOperationDescription() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "operation_description", this); } public FloatColumnBuilder enterR() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "r", this); } public FloatColumnBuilder enterRt() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "rt", this); } public FloatColumnBuilder enterSeitzMatrix() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "seitz_matrix", this); } public FloatColumnBuilder enterT() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "t", this); } public IntColumnBuilder enterId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterOperationXyz() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "operation_xyz", this); } } public static class SpaceGroupWyckoffBuilder extends CifCoreCategoryBuilder { private static final String CATEGORY_NAME = "space_group_wyckoff"; public SpaceGroupWyckoffBuilder(CifCoreBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterCoordsXyz() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "coords_xyz", this); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterLetter() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "letter", this); } public IntColumnBuilder enterMultiplicity() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "multiplicity", this); } public StrColumnBuilder enterSiteSymmetry() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "site_symmetry", this); } } public static class GeomBuilder extends CifCoreCategoryBuilder { private static final String CATEGORY_NAME = "geom"; public GeomBuilder(CifCoreBlockBuilder parent) { super(CATEGORY_NAME, parent); } public FloatColumnBuilder enterBondDistanceIncr() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "bond_distance_incr", this); } public FloatColumnBuilder enterBondDistanceMin() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "bond_distance_min", this); } public FloatColumnBuilder enterContactDistanceIncr() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "contact_distance_incr", this); } public FloatColumnBuilder enterContactDistanceMin() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "contact_distance_min", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } public StrColumnBuilder enterSpecialDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "special_details", this); } } public static class GeomAngleBuilder extends CifCoreCategoryBuilder { private static final String CATEGORY_NAME = "geom_angle"; public GeomAngleBuilder(CifCoreBlockBuilder parent) { super(CATEGORY_NAME, parent); } public FloatColumnBuilder enterDistances() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "distances", this); } public FloatColumnBuilder enterDistancesSu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "distances_su", this); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterPublFlag() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "publ_flag", this); } public StrColumnBuilder enterSiteSymmetry1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "site_symmetry_1", this); } public StrColumnBuilder enterSiteSymmetry2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "site_symmetry_2", this); } public StrColumnBuilder enterSiteSymmetry3() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "site_symmetry_3", this); } public FloatColumnBuilder enterValue() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "value", this); } public StrColumnBuilder enterAtomSiteId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_id_1", this); } public StrColumnBuilder enterAtomSiteLabel1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_label_1", this); } public StrColumnBuilder enterAtomSiteId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_id_2", this); } public StrColumnBuilder enterAtomSiteLabel2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_label_2", this); } public StrColumnBuilder enterAtomSiteId3() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_id_3", this); } public StrColumnBuilder enterAtomSiteLabel3() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_label_3", this); } public FloatColumnBuilder enterValueEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "value_esd", this); } public FloatColumnBuilder enterValueSu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "value_su", this); } } public static class GeomBondBuilder extends CifCoreCategoryBuilder { private static final String CATEGORY_NAME = "geom_bond"; public GeomBondBuilder(CifCoreBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public IntColumnBuilder enterMultiplicity() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "multiplicity", this); } public StrColumnBuilder enterPublFlag() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "publ_flag", this); } public StrColumnBuilder enterSiteSymmetry1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "site_symmetry_1", this); } public StrColumnBuilder enterSiteSymmetry2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "site_symmetry_2", this); } public FloatColumnBuilder enterValence() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "valence", this); } public FloatColumnBuilder enterValenceSu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "valence_su", this); } public StrColumnBuilder enterAtomSiteId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_id_1", this); } public StrColumnBuilder enterAtomSiteLabel1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_label_1", this); } public StrColumnBuilder enterAtomSiteId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_id_2", this); } public StrColumnBuilder enterAtomSiteLabel2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_label_2", this); } public FloatColumnBuilder enterDist() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "dist", this); } public FloatColumnBuilder enterDistance() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "distance", this); } public FloatColumnBuilder enterDistEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "dist_esd", this); } public FloatColumnBuilder enterDistanceSu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "distance_su", this); } } public static class GeomContactBuilder extends CifCoreCategoryBuilder { private static final String CATEGORY_NAME = "geom_contact"; public GeomContactBuilder(CifCoreBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterPublFlag() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "publ_flag", this); } public StrColumnBuilder enterSiteSymmetry1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "site_symmetry_1", this); } public StrColumnBuilder enterSiteSymmetry2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "site_symmetry_2", this); } public StrColumnBuilder enterAtomSiteId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_id_1", this); } public StrColumnBuilder enterAtomSiteLabel1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_label_1", this); } public StrColumnBuilder enterAtomSiteId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_id_2", this); } public StrColumnBuilder enterAtomSiteLabel2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_label_2", this); } public FloatColumnBuilder enterDist() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "dist", this); } public FloatColumnBuilder enterDistance() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "distance", this); } public FloatColumnBuilder enterDistEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "dist_esd", this); } public FloatColumnBuilder enterDistanceSu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "distance_su", this); } } public static class GeomHbondBuilder extends CifCoreCategoryBuilder { private static final String CATEGORY_NAME = "geom_hbond"; public GeomHbondBuilder(CifCoreBlockBuilder parent) { super(CATEGORY_NAME, parent); } public FloatColumnBuilder enterAngleDha() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "angle_dha", this); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterPublFlag() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "publ_flag", this); } public StrColumnBuilder enterSiteSymmetryA() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "site_symmetry_a", this); } public StrColumnBuilder enterSiteSymmetryD() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "site_symmetry_d", this); } public StrColumnBuilder enterSiteSymmetryH() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "site_symmetry_h", this); } public FloatColumnBuilder enterAngleDHAEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "angle_DHA_esd", this); } public FloatColumnBuilder enterAngleDhaSu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "angle_dha_su", this); } public StrColumnBuilder enterAtomSiteIdA() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_id_A", this); } public StrColumnBuilder enterAtomSiteLabelA() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_label_a", this); } public StrColumnBuilder enterAtomSiteIdD() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_id_D", this); } public StrColumnBuilder enterAtomSiteLabelD() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_label_d", this); } public StrColumnBuilder enterAtomSiteIdH() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_id_H", this); } public StrColumnBuilder enterAtomSiteLabelH() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_label_h", this); } public FloatColumnBuilder enterDistDA() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "dist_DA", this); } public FloatColumnBuilder enterDistanceDa() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "distance_da", this); } public FloatColumnBuilder enterDistDAEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "dist_DA_esd", this); } public FloatColumnBuilder enterDistanceDaSu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "distance_da_su", this); } public FloatColumnBuilder enterDistDH() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "dist_DH", this); } public FloatColumnBuilder enterDistanceDh() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "distance_dh", this); } public FloatColumnBuilder enterDistDHEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "dist_DH_esd", this); } public FloatColumnBuilder enterDistanceDhSu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "distance_dh_su", this); } public FloatColumnBuilder enterDistHA() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "dist_HA", this); } public FloatColumnBuilder enterDistanceHa() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "distance_ha", this); } public FloatColumnBuilder enterDistHAEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "dist_HA_esd", this); } public FloatColumnBuilder enterDistanceHaSu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "distance_ha_su", this); } } public static class GeomTorsionBuilder extends CifCoreCategoryBuilder { private static final String CATEGORY_NAME = "geom_torsion"; public GeomTorsionBuilder(CifCoreBlockBuilder parent) { super(CATEGORY_NAME, parent); } public FloatColumnBuilder enterDistances() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "distances", this); } public FloatColumnBuilder enterDistancesSu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "distances_su", this); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterPublFlag() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "publ_flag", this); } public StrColumnBuilder enterSiteSymmetry1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "site_symmetry_1", this); } public StrColumnBuilder enterSiteSymmetry2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "site_symmetry_2", this); } public StrColumnBuilder enterSiteSymmetry3() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "site_symmetry_3", this); } public StrColumnBuilder enterSiteSymmetry4() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "site_symmetry_4", this); } public FloatColumnBuilder enterValue() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "value", this); } public FloatColumnBuilder enterAngle() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "angle", this); } public FloatColumnBuilder enterValueEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "value_esd", this); } public FloatColumnBuilder enterAngleSu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "angle_su", this); } public StrColumnBuilder enterAtomSiteId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_id_1", this); } public StrColumnBuilder enterAtomSiteLabel1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_label_1", this); } public StrColumnBuilder enterAtomSiteId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_id_2", this); } public StrColumnBuilder enterAtomSiteLabel2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_label_2", this); } public StrColumnBuilder enterAtomSiteId3() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_id_3", this); } public StrColumnBuilder enterAtomSiteLabel3() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_label_3", this); } public StrColumnBuilder enterAtomSiteId4() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_id_4", this); } public StrColumnBuilder enterAtomSiteLabel4() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_label_4", this); } } public static class ModelSiteBuilder extends CifCoreCategoryBuilder { private static final String CATEGORY_NAME = "model_site"; public ModelSiteBuilder(CifCoreBlockBuilder parent) { super(CATEGORY_NAME, parent); } public FloatColumnBuilder enterAdpEigenvalues() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "adp_eigenvalues", this); } public FloatColumnBuilder enterAdpEigenvaluesSu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "adp_eigenvalues_su", this); } public FloatColumnBuilder enterAdpEigenvectors() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "adp_eigenvectors", this); } public FloatColumnBuilder enterAdpEigenvectorsSu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "adp_eigenvectors_su", this); } public FloatColumnBuilder enterAdpMatrixBeta() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "adp_matrix_beta", this); } public FloatColumnBuilder enterAdpMatrixBetaSu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "adp_matrix_beta_su", this); } public FloatColumnBuilder enterCartnXyz() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "cartn_xyz", this); } public FloatColumnBuilder enterCartnXyzSu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "cartn_xyz_su", this); } public StrColumnBuilder enterDisplayColour() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "display_colour", this); } public FloatColumnBuilder enterFractXyz() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "fract_xyz", this); } public FloatColumnBuilder enterFractXyzSu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "fract_xyz_su", this); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public IntColumnBuilder enterIndex() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "index", this); } public StrColumnBuilder enterLabel() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label", this); } public IntColumnBuilder enterMoleIndex() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "mole_index", this); } public FloatColumnBuilder enterRadiusBond() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "radius_bond", this); } public FloatColumnBuilder enterRadiusContact() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "radius_contact", this); } public StrColumnBuilder enterSymop() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "symop", this); } public StrColumnBuilder enterTypeSymbol() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "type_symbol", this); } } public static class ValenceParamBuilder extends CifCoreCategoryBuilder { private static final String CATEGORY_NAME = "valence_param"; public ValenceParamBuilder(CifCoreBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterAtom1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_1", this); } public FloatColumnBuilder enterAtom1Valence() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "atom_1_valence", this); } public StrColumnBuilder enterAtom2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_2", this); } public FloatColumnBuilder enterAtom2Valence() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "atom_2_valence", this); } public FloatColumnBuilder enterB() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "b", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } public IntColumnBuilder enterId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterRefId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "ref_id", this); } public FloatColumnBuilder enterRo() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "ro", this); } } public static class ValenceRefBuilder extends CifCoreCategoryBuilder { private static final String CATEGORY_NAME = "valence_ref"; public ValenceRefBuilder(CifCoreBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterReference() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "reference", this); } } public static class AuditBuilder extends CifCoreCategoryBuilder { private static final String CATEGORY_NAME = "audit"; public AuditBuilder(CifCoreBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterBlockDoi() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "block_doi", this); } public StrColumnBuilder enterCreationDate() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "creation_date", this); } public StrColumnBuilder enterCreationMethod() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "creation_method", this); } public StrColumnBuilder enterSchema() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "schema", this); } public StrColumnBuilder enterUpdateRecord() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "update_record", this); } public StrColumnBuilder enterRevisionId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "revision_id", this); } public StrColumnBuilder enterBlockCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "block_code", this); } } public static class AuditAuthorBuilder extends CifCoreCategoryBuilder { private static final String CATEGORY_NAME = "audit_author"; public AuditAuthorBuilder(CifCoreBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterAddress() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "address", this); } public StrColumnBuilder enterEmail() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "email", this); } public StrColumnBuilder enterFax() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "fax", this); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterIdOrcid() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id_orcid", this); } public StrColumnBuilder enterName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "name", this); } public StrColumnBuilder enterPhone() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "phone", this); } } public static class AuditAuthorRoleBuilder extends CifCoreCategoryBuilder { private static final String CATEGORY_NAME = "audit_author_role"; public AuditAuthorRoleBuilder(CifCoreBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterRole() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "role", this); } public StrColumnBuilder enterSpecialDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "special_details", this); } } public static class AuditConformBuilder extends CifCoreCategoryBuilder { private static final String CATEGORY_NAME = "audit_conform"; public AuditConformBuilder(CifCoreBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterDictLocation() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "dict_location", this); } public StrColumnBuilder enterDictName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "dict_name", this); } public StrColumnBuilder enterDictVersion() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "dict_version", this); } } public static class AuditContactAuthorBuilder extends CifCoreCategoryBuilder { private static final String CATEGORY_NAME = "audit_contact_author"; public AuditContactAuthorBuilder(CifCoreBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterAddress() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "address", this); } public StrColumnBuilder enterEmail() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "email", this); } public StrColumnBuilder enterFax() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "fax", this); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "name", this); } public StrColumnBuilder enterPhone() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "phone", this); } } public static class AuditLinkBuilder extends CifCoreCategoryBuilder { private static final String CATEGORY_NAME = "audit_link"; public AuditLinkBuilder(CifCoreBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterBlockCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "block_code", this); } public StrColumnBuilder enterBlockDescription() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "block_description", this); } } public static class AuditSupportBuilder extends CifCoreCategoryBuilder { private static final String CATEGORY_NAME = "audit_support"; public AuditSupportBuilder(CifCoreBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterAwardNumber() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "award_number", this); } public StrColumnBuilder enterAwardRecipient() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "award_recipient", this); } public StrColumnBuilder enterAwardType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "award_type", this); } public StrColumnBuilder enterFundingOrganization() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "funding_organization", this); } public StrColumnBuilder enterFundingOrganizationDoi() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "funding_organization_doi", this); } public StrColumnBuilder enterFundingOrganizationUrl() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "funding_organization_url", this); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterSpecialDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "special_details", this); } } public static class CitationBuilder extends CifCoreCategoryBuilder { private static final String CATEGORY_NAME = "citation"; public CitationBuilder(CifCoreBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterAbstract() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "abstract", this); } public StrColumnBuilder enterAbstractIdCas() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "abstract_id_cas", this); } public StrColumnBuilder enterBookIdIsbn() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "book_id_isbn", this); } public StrColumnBuilder enterBookPublisher() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "book_publisher", this); } public StrColumnBuilder enterBookPublisherCity() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "book_publisher_city", this); } public StrColumnBuilder enterBookTitle() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "book_title", this); } public StrColumnBuilder enterCoordinateLinkage() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "coordinate_linkage", this); } public StrColumnBuilder enterCountry() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "country", this); } public StrColumnBuilder enterDatabaseIdCsd() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "database_id_csd", this); } public StrColumnBuilder enterDatabaseIdMedline() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "database_id_medline", this); } public StrColumnBuilder enterDoi() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "doi", this); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterJournalAbbrev() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "journal_abbrev", this); } public StrColumnBuilder enterJournalFull() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "journal_full", this); } public StrColumnBuilder enterJournalIdAstm() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "journal_id_astm", this); } public StrColumnBuilder enterJournalIdCsd() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "journal_id_csd", this); } public StrColumnBuilder enterJournalIdIssn() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "journal_id_issn", this); } public StrColumnBuilder enterJournalIssue() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "journal_issue", this); } public IntColumnBuilder enterJournalVolume() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "journal_volume", this); } public StrColumnBuilder enterLanguage() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "language", this); } public StrColumnBuilder enterPageFirst() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "page_first", this); } public StrColumnBuilder enterPageLast() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "page_last", this); } public StrColumnBuilder enterPublisher() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "publisher", this); } public StrColumnBuilder enterTitle() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "title", this); } public StrColumnBuilder enterUrl() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "url", this); } public IntColumnBuilder enterYear() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "year", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } public StrColumnBuilder enterSpecialDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "special_details", this); } } public static class CitationAuthorBuilder extends CifCoreCategoryBuilder { private static final String CATEGORY_NAME = "citation_author"; public CitationAuthorBuilder(CifCoreBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterCitationId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "citation_id", this); } public StrColumnBuilder enterName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "name", this); } public IntColumnBuilder enterOrdinal() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "ordinal", this); } } public static class CitationEditorBuilder extends CifCoreCategoryBuilder { private static final String CATEGORY_NAME = "citation_editor"; public CitationEditorBuilder(CifCoreBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterCitationId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "citation_id", this); } public StrColumnBuilder enterName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "name", this); } public IntColumnBuilder enterOrdinal() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "ordinal", this); } } public static class ComputingBuilder extends CifCoreCategoryBuilder { private static final String CATEGORY_NAME = "computing"; public ComputingBuilder(CifCoreBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterCellRefinement() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "cell_refinement", this); } public StrColumnBuilder enterMolecularGraphics() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "molecular_graphics", this); } public StrColumnBuilder enterPublicationMaterial() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "publication_material", this); } public StrColumnBuilder enterStructureRefinement() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "structure_refinement", this); } public StrColumnBuilder enterStructureSolution() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "structure_solution", this); } public StrColumnBuilder enterDataCollection() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "data_collection", this); } public StrColumnBuilder enterDiffrnCollection() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "diffrn_collection", this); } public StrColumnBuilder enterDataReduction() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "data_reduction", this); } public StrColumnBuilder enterDiffrnReduction() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "diffrn_reduction", this); } } public static class DatabaseBuilder extends CifCoreCategoryBuilder { private static final String CATEGORY_NAME = "database"; public DatabaseBuilder(CifCoreBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterCsdHistory() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "csd_history", this); } public StrColumnBuilder enterDatasetDoi() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "dataset_doi", this); } public StrColumnBuilder enterJournalAstm() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "journal_astm", this); } public StrColumnBuilder enterJournalCsd() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "journal_csd", this); } public StrColumnBuilder enterCodeCAS() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "code_CAS", this); } public StrColumnBuilder enterCas() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "cas", this); } public StrColumnBuilder enterCodeCOD() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "code_COD", this); } public StrColumnBuilder enterCod() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "cod", this); } public StrColumnBuilder enterCodeCSD() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "code_CSD", this); } public StrColumnBuilder enterCsd() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "csd", this); } public StrColumnBuilder enterCodeDepnumCCDCArchive() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "code_depnum_CCDC_archive", this); } public StrColumnBuilder enterDepnumCcdcArchive() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "depnum_ccdc_archive", this); } public StrColumnBuilder enterCodeDepnumCCDCFiz() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "code_depnum_CCDC_fiz", this); } public StrColumnBuilder enterDepnumCcdcFiz() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "depnum_ccdc_fiz", this); } public StrColumnBuilder enterCodeDepnumCCDCJournal() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "code_depnum_CCDC_journal", this); } public StrColumnBuilder enterDepnumCcdcJournal() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "depnum_ccdc_journal", this); } public StrColumnBuilder enterCodeICSD() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "code_ICSD", this); } public StrColumnBuilder enterIcsd() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "icsd", this); } public StrColumnBuilder enterCodeMDF() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "code_MDF", this); } public StrColumnBuilder enterMdf() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "mdf", this); } public StrColumnBuilder enterCodeNBS() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "code_NBS", this); } public StrColumnBuilder enterNbs() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "nbs", this); } public StrColumnBuilder enterCodePDB() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "code_PDB", this); } public StrColumnBuilder enterPdb() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdb", this); } public StrColumnBuilder enterCodePDF() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "code_PDF", this); } public StrColumnBuilder enterPdf() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdf", this); } } public static class DatabaseCodeBuilder extends CifCoreCategoryBuilder { private static final String CATEGORY_NAME = "database_code"; public DatabaseCodeBuilder(CifCoreBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterBincstrdb() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "bincstrdb", this); } public StrColumnBuilder enterCas() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "cas", this); } public StrColumnBuilder enterCod() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "cod", this); } public StrColumnBuilder enterCsd() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "csd", this); } public StrColumnBuilder enterDepnumCcdcArchive() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "depnum_ccdc_archive", this); } public StrColumnBuilder enterDepnumCcdcFiz() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "depnum_ccdc_fiz", this); } public StrColumnBuilder enterDepnumCcdcJournal() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "depnum_ccdc_journal", this); } public StrColumnBuilder enterIcsd() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "icsd", this); } public StrColumnBuilder enterMdf() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "mdf", this); } public StrColumnBuilder enterNbs() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "nbs", this); } public StrColumnBuilder enterPdb() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdb", this); } public StrColumnBuilder enterPdf() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdf", this); } } public static class DatabaseRelatedBuilder extends CifCoreCategoryBuilder { private static final String CATEGORY_NAME = "database_related"; public DatabaseRelatedBuilder(CifCoreBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterDatabaseId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "database_id", this); } public StrColumnBuilder enterEntryCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entry_code", this); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterRelation() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "relation", this); } public StrColumnBuilder enterSpecialDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "special_details", this); } } public static class DisplayColourBuilder extends CifCoreCategoryBuilder { private static final String CATEGORY_NAME = "display_colour"; public DisplayColourBuilder(CifCoreBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterBlue() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "blue", this); } public IntColumnBuilder enterGreen() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "green", this); } public StrColumnBuilder enterHue() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "hue", this); } public IntColumnBuilder enterRed() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "red", this); } public IntColumnBuilder enterRgb() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "rgb", this); } } public static class JournalBuilder extends CifCoreCategoryBuilder { private static final String CATEGORY_NAME = "journal"; public JournalBuilder(CifCoreBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterCodenAstm() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "coden_astm", this); } public StrColumnBuilder enterCodenCambridge() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "coden_cambridge", this); } public StrColumnBuilder enterDataValidationNumber() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "data_validation_number", this); } public StrColumnBuilder enterIssue() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "issue", this); } public StrColumnBuilder enterLanguage() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "language", this); } public StrColumnBuilder enterNameFull() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "name_full", this); } public StrColumnBuilder enterPageFirst() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "page_first", this); } public StrColumnBuilder enterPageLast() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "page_last", this); } public StrColumnBuilder enterPaperCategory() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "paper_category", this); } public StrColumnBuilder enterPaperDoi() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "paper_doi", this); } public StrColumnBuilder enterPaperNumber() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "paper_number", this); } public IntColumnBuilder enterPaperPages() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "paper_pages", this); } public StrColumnBuilder enterPaperUrl() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "paper_url", this); } public StrColumnBuilder enterSupplPublNumber() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "suppl_publ_number", this); } public IntColumnBuilder enterSupplPublPages() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "suppl_publ_pages", this); } public StrColumnBuilder enterValidationNumber() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "validation_number", this); } public IntColumnBuilder enterVolume() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "volume", this); } public IntColumnBuilder enterYear() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "year", this); } public StrColumnBuilder enterCoeditorAddress() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "coeditor_address", this); } public StrColumnBuilder enterAddress() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "address", this); } public StrColumnBuilder enterCoeditorCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "coeditor_code", this); } public StrColumnBuilder enterCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "code", this); } public StrColumnBuilder enterCoeditorEmail() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "coeditor_email", this); } public StrColumnBuilder enterEmail() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "email", this); } public StrColumnBuilder enterCoeditorFax() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "coeditor_fax", this); } public StrColumnBuilder enterFax() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "fax", this); } public StrColumnBuilder enterCoeditorName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "coeditor_name", this); } public StrColumnBuilder enterName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "name", this); } public StrColumnBuilder enterCoeditorNotes() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "coeditor_notes", this); } public StrColumnBuilder enterNotes() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "notes", this); } public StrColumnBuilder enterCoeditorPhone() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "coeditor_phone", this); } public StrColumnBuilder enterPhone() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "phone", this); } public StrColumnBuilder enterDateAccepted() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "date_accepted", this); } public StrColumnBuilder enterAccepted() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "accepted", this); } public StrColumnBuilder enterDateFromCoeditor() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "date_from_coeditor", this); } public StrColumnBuilder enterFromCoeditor() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "from_coeditor", this); } public StrColumnBuilder enterDatePrintersFinal() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "date_printers_final", this); } public StrColumnBuilder enterPrintersFinal() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "printers_final", this); } public StrColumnBuilder enterDatePrintersFirst() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "date_printers_first", this); } public StrColumnBuilder enterPrintersFirst() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "printers_first", this); } public StrColumnBuilder enterDateProofsIn() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "date_proofs_in", this); } public StrColumnBuilder enterProofsIn() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "proofs_in", this); } public StrColumnBuilder enterDateProofsOut() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "date_proofs_out", this); } public StrColumnBuilder enterProofsOut() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "proofs_out", this); } public StrColumnBuilder enterDateRecdCopyright() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "date_recd_copyright", this); } public StrColumnBuilder enterRecdCopyright() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "recd_copyright", this); } public StrColumnBuilder enterDateRecdElectronic() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "date_recd_electronic", this); } public StrColumnBuilder enterRecdElectronic() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "recd_electronic", this); } public StrColumnBuilder enterDateRecdHardCopy() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "date_recd_hard_copy", this); } public StrColumnBuilder enterRecdHardCopy() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "recd_hard_copy", this); } public StrColumnBuilder enterDateToCoeditor() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "date_to_coeditor", this); } public StrColumnBuilder enterToCoeditor() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "to_coeditor", this); } public StrColumnBuilder enterTecheditorAddress() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "techeditor_address", this); } public StrColumnBuilder enterTecheditorCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "techeditor_code", this); } public StrColumnBuilder enterTecheditorEmail() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "techeditor_email", this); } public StrColumnBuilder enterTecheditorFax() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "techeditor_fax", this); } public StrColumnBuilder enterTecheditorName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "techeditor_name", this); } public StrColumnBuilder enterTecheditorNotes() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "techeditor_notes", this); } public StrColumnBuilder enterTecheditorPhone() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "techeditor_phone", this); } } public static class JournalCoeditorBuilder extends CifCoreCategoryBuilder { private static final String CATEGORY_NAME = "journal_coeditor"; public JournalCoeditorBuilder(CifCoreBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterAddress() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "address", this); } public StrColumnBuilder enterCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "code", this); } public StrColumnBuilder enterEmail() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "email", this); } public StrColumnBuilder enterFax() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "fax", this); } public StrColumnBuilder enterName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "name", this); } public StrColumnBuilder enterNotes() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "notes", this); } public StrColumnBuilder enterPhone() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "phone", this); } } public static class JournalDateBuilder extends CifCoreCategoryBuilder { private static final String CATEGORY_NAME = "journal_date"; public JournalDateBuilder(CifCoreBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterAccepted() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "accepted", this); } public StrColumnBuilder enterFromCoeditor() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "from_coeditor", this); } public StrColumnBuilder enterPrintersFinal() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "printers_final", this); } public StrColumnBuilder enterPrintersFirst() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "printers_first", this); } public StrColumnBuilder enterProofsIn() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "proofs_in", this); } public StrColumnBuilder enterProofsOut() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "proofs_out", this); } public StrColumnBuilder enterRecdCopyright() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "recd_copyright", this); } public StrColumnBuilder enterRecdElectronic() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "recd_electronic", this); } public StrColumnBuilder enterRecdHardCopy() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "recd_hard_copy", this); } public StrColumnBuilder enterToCoeditor() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "to_coeditor", this); } } public static class JournalIndexBuilder extends CifCoreCategoryBuilder { private static final String CATEGORY_NAME = "journal_index"; public JournalIndexBuilder(CifCoreBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterSubterm() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "subterm", this); } public StrColumnBuilder enterTerm() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "term", this); } public StrColumnBuilder enterType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "type", this); } } public static class JournalTecheditorBuilder extends CifCoreCategoryBuilder { private static final String CATEGORY_NAME = "journal_techeditor"; public JournalTecheditorBuilder(CifCoreBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterAddress() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "address", this); } public StrColumnBuilder enterCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "code", this); } public StrColumnBuilder enterEmail() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "email", this); } public StrColumnBuilder enterFax() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "fax", this); } public StrColumnBuilder enterName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "name", this); } public StrColumnBuilder enterNotes() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "notes", this); } public StrColumnBuilder enterPhone() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "phone", this); } } public static class PublBuilder extends CifCoreCategoryBuilder { private static final String CATEGORY_NAME = "publ"; public PublBuilder(CifCoreBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterContactLetter() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "contact_letter", this); } public StrColumnBuilder enterContactAuthorAddress() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "contact_author_address", this); } public StrColumnBuilder enterAddress() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "address", this); } public StrColumnBuilder enterContactAuthor() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "contact_author", this); } public StrColumnBuilder enterContactDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "contact_details", this); } public StrColumnBuilder enterContactAuthorEmail() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "contact_author_email", this); } public StrColumnBuilder enterEmail() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "email", this); } public StrColumnBuilder enterContactAuthorFax() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "contact_author_fax", this); } public StrColumnBuilder enterFax() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "fax", this); } public StrColumnBuilder enterContactAuthorName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "contact_author_name", this); } public StrColumnBuilder enterName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "name", this); } public StrColumnBuilder enterContactAuthorPhone() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "contact_author_phone", this); } public StrColumnBuilder enterPhone() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "phone", this); } public StrColumnBuilder enterManuscriptCreation() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "manuscript_creation", this); } public StrColumnBuilder enterCreation() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "creation", this); } public StrColumnBuilder enterManuscriptProcessed() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "manuscript_processed", this); } public StrColumnBuilder enterProcessed() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "processed", this); } public StrColumnBuilder enterManuscriptText() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "manuscript_text", this); } public StrColumnBuilder enterText() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "text", this); } public StrColumnBuilder enterRequestedCategory() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "requested_category", this); } public StrColumnBuilder enterCategory() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "category", this); } public StrColumnBuilder enterRequestedCoeditorName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "requested_coeditor_name", this); } public StrColumnBuilder enterCoeditorName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "coeditor_name", this); } public StrColumnBuilder enterRequestedJournal() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "requested_journal", this); } public StrColumnBuilder enterJournal() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "journal", this); } public StrColumnBuilder enterSectionAbstract() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "section_abstract", this); } public StrColumnBuilder enterAbstract() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "abstract", this); } public StrColumnBuilder enterSectionAcknowledgements() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "section_acknowledgements", this); } public StrColumnBuilder enterAcknowledgements() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "acknowledgements", this); } public StrColumnBuilder enterSectionComment() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "section_comment", this); } public StrColumnBuilder enterComment() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "comment", this); } public StrColumnBuilder enterSectionDiscussion() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "section_discussion", this); } public StrColumnBuilder enterDiscussion() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "discussion", this); } public StrColumnBuilder enterSectionExperimental() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "section_experimental", this); } public StrColumnBuilder enterExperimental() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "experimental", this); } public StrColumnBuilder enterSectionExptlPrep() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "section_exptl_prep", this); } public StrColumnBuilder enterExptlPrep() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "exptl_prep", this); } public StrColumnBuilder enterSectionExptlRefinement() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "section_exptl_refinement", this); } public StrColumnBuilder enterExptlRefinement() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "exptl_refinement", this); } public StrColumnBuilder enterSectionExptlSolution() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "section_exptl_solution", this); } public StrColumnBuilder enterExptlSolution() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "exptl_solution", this); } public StrColumnBuilder enterSectionFigureCaptions() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "section_figure_captions", this); } public StrColumnBuilder enterFigureCaptions() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "figure_captions", this); } public StrColumnBuilder enterSectionIntroduction() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "section_introduction", this); } public StrColumnBuilder enterIntroduction() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "introduction", this); } public StrColumnBuilder enterSectionKeywords() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "section_keywords", this); } public StrColumnBuilder enterKeywords() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "keywords", this); } public StrColumnBuilder enterSectionReferences() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "section_references", this); } public StrColumnBuilder enterReferences() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "references", this); } public StrColumnBuilder enterSectionRelatedLiterature() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "section_related_literature", this); } public StrColumnBuilder enterRelatedLiterature() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "related_literature", this); } public StrColumnBuilder enterSectionSynopsis() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "section_synopsis", this); } public StrColumnBuilder enterSynopsis() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "synopsis", this); } public StrColumnBuilder enterSectionTableLegends() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "section_table_legends", this); } public StrColumnBuilder enterTableLegends() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "table_legends", this); } public StrColumnBuilder enterSectionTitle() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "section_title", this); } public StrColumnBuilder enterTitle() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "title", this); } public StrColumnBuilder enterSectionTitleFootnote() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "section_title_footnote", this); } public StrColumnBuilder enterTitleFootnote() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "title_footnote", this); } } public static class PublAuthorBuilder extends CifCoreCategoryBuilder { private static final String CATEGORY_NAME = "publ_author"; public PublAuthorBuilder(CifCoreBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterAddress() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "address", this); } public StrColumnBuilder enterEmail() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "email", this); } public StrColumnBuilder enterFootnote() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "footnote", this); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterIdAudit() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id_audit", this); } public StrColumnBuilder enterIdIucr() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id_iucr", this); } public StrColumnBuilder enterIdOrcid() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id_orcid", this); } public StrColumnBuilder enterName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "name", this); } public StrColumnBuilder enterPhone() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "phone", this); } } public static class PublBodyBuilder extends CifCoreCategoryBuilder { private static final String CATEGORY_NAME = "publ_body"; public PublBodyBuilder(CifCoreBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterContents() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "contents", this); } public StrColumnBuilder enterElement() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "element", this); } public StrColumnBuilder enterFormat() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "format", this); } public StrColumnBuilder enterLabel() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label", this); } public StrColumnBuilder enterTitle() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "title", this); } } public static class PublContactAuthorBuilder extends CifCoreCategoryBuilder { private static final String CATEGORY_NAME = "publ_contact_author"; public PublContactAuthorBuilder(CifCoreBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterIdIucr() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id_iucr", this); } public StrColumnBuilder enterIdOrcid() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id_orcid", this); } public StrColumnBuilder enterAddress() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "address", this); } public StrColumnBuilder enterContactDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "contact_details", this); } public StrColumnBuilder enterEmail() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "email", this); } public StrColumnBuilder enterFax() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "fax", this); } public StrColumnBuilder enterName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "name", this); } public StrColumnBuilder enterPhone() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "phone", this); } } public static class PublManuscriptBuilder extends CifCoreCategoryBuilder { private static final String CATEGORY_NAME = "publ_manuscript"; public PublManuscriptBuilder(CifCoreBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterCreation() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "creation", this); } public StrColumnBuilder enterProcessed() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "processed", this); } public StrColumnBuilder enterText() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "text", this); } } public static class PublManuscriptInclExtraBuilder extends CifCoreCategoryBuilder { private static final String CATEGORY_NAME = "publ_manuscript_incl_extra"; public PublManuscriptInclExtraBuilder(CifCoreBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterDefn() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "defn", this); } public StrColumnBuilder enterInfo() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "info", this); } public StrColumnBuilder enterItem() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "item", this); } } public static class PublRequestedBuilder extends CifCoreCategoryBuilder { private static final String CATEGORY_NAME = "publ_requested"; public PublRequestedBuilder(CifCoreBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterCategory() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "category", this); } public StrColumnBuilder enterCoeditorName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "coeditor_name", this); } public StrColumnBuilder enterJournal() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "journal", this); } } public static class PublSectionBuilder extends CifCoreCategoryBuilder { private static final String CATEGORY_NAME = "publ_section"; public PublSectionBuilder(CifCoreBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterAbstract() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "abstract", this); } public StrColumnBuilder enterAcknowledgements() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "acknowledgements", this); } public StrColumnBuilder enterComment() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "comment", this); } public StrColumnBuilder enterDiscussion() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "discussion", this); } public StrColumnBuilder enterExperimental() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "experimental", this); } public StrColumnBuilder enterExptlPrep() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "exptl_prep", this); } public StrColumnBuilder enterExptlRefinement() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "exptl_refinement", this); } public StrColumnBuilder enterExptlSolution() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "exptl_solution", this); } public StrColumnBuilder enterFigureCaptions() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "figure_captions", this); } public StrColumnBuilder enterIntroduction() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "introduction", this); } public StrColumnBuilder enterKeywords() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "keywords", this); } public StrColumnBuilder enterReferences() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "references", this); } public StrColumnBuilder enterRelatedLiterature() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "related_literature", this); } public StrColumnBuilder enterSynopsis() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "synopsis", this); } public StrColumnBuilder enterTableLegends() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "table_legends", this); } public StrColumnBuilder enterTitle() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "title", this); } public StrColumnBuilder enterTitleFootnote() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "title_footnote", this); } } public static class AtomAnalyticalBuilder extends CifCoreCategoryBuilder { private static final String CATEGORY_NAME = "atom_analytical"; public AtomAnalyticalBuilder(CifCoreBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterAnalyte() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "analyte", this); } public FloatColumnBuilder enterAnalyteMassPercent() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "analyte_mass_percent", this); } public FloatColumnBuilder enterAnalyteMassPercentSu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "analyte_mass_percent_su", this); } public StrColumnBuilder enterChemicalSpecies() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "chemical_species", this); } public FloatColumnBuilder enterChemicalSpeciesMassPercent() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "chemical_species_mass_percent", this); } public FloatColumnBuilder enterChemicalSpeciesMassPercentSu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "chemical_species_mass_percent_su", this); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterMeasId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "meas_id", this); } } public static class AtomAnalyticalMassLossBuilder extends CifCoreCategoryBuilder { private static final String CATEGORY_NAME = "atom_analytical_mass_loss"; public AtomAnalyticalMassLossBuilder(CifCoreBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterMeasId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "meas_id", this); } public FloatColumnBuilder enterPercent() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "percent", this); } public FloatColumnBuilder enterPercentSu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "percent_su", this); } public StrColumnBuilder enterSpecialDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "special_details", this); } public FloatColumnBuilder enterTemperature() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "temperature", this); } public FloatColumnBuilder enterTemperatureSu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "temperature_su", this); } } public static class AtomAnalyticalSourceBuilder extends CifCoreCategoryBuilder { private static final String CATEGORY_NAME = "atom_analytical_source"; public AtomAnalyticalSourceBuilder(CifCoreBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterEquipmentMake() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "equipment_make", this); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterSpecialDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "special_details", this); } public StrColumnBuilder enterTechnique() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "technique", this); } } public static class AtomScatVersusStolBuilder extends CifCoreCategoryBuilder { private static final String CATEGORY_NAME = "atom_scat_versus_stol"; public AtomScatVersusStolBuilder(CifCoreBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterAtomType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_type", this); } public FloatColumnBuilder enterScatValue() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "scat_value", this); } public FloatColumnBuilder enterScatValueSu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "scat_value_su", this); } public FloatColumnBuilder enterStolValue() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "stol_value", this); } } public static class AtomSiteBuilder extends CifCoreCategoryBuilder { private static final String CATEGORY_NAME = "atom_site"; public AtomSiteBuilder(CifCoreBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterAttachedHydrogens() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "attached_hydrogens", this); } public FloatColumnBuilder enterBEquivGeomMean() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "b_equiv_geom_mean", this); } public FloatColumnBuilder enterBIsoOrEquiv() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "b_iso_or_equiv", this); } public StrColumnBuilder enterCalcAttachedAtom() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "calc_attached_atom", this); } public StrColumnBuilder enterCalcFlag() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "calc_flag", this); } public FloatColumnBuilder enterCartnX() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "cartn_x", this); } public FloatColumnBuilder enterCartnXyz() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "cartn_xyz", this); } public FloatColumnBuilder enterCartnXyzSu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "cartn_xyz_su", this); } public FloatColumnBuilder enterCartnY() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "cartn_y", this); } public FloatColumnBuilder enterCartnZ() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "cartn_z", this); } public IntColumnBuilder enterChemicalConnNumber() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "chemical_conn_number", this); } public StrColumnBuilder enterConstraints() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "constraints", this); } public StrColumnBuilder enterDisorderAssembly() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "disorder_assembly", this); } public StrColumnBuilder enterDisorderGroup() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "disorder_group", this); } public StrColumnBuilder enterFractSymmform() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "fract_symmform", this); } public FloatColumnBuilder enterFractX() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "fract_x", this); } public FloatColumnBuilder enterFractXyz() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "fract_xyz", this); } public FloatColumnBuilder enterFractXyzSu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "fract_xyz_su", this); } public FloatColumnBuilder enterFractY() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "fract_y", this); } public FloatColumnBuilder enterFractZ() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "fract_z", this); } public StrColumnBuilder enterLabelComponent0() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label_component_0", this); } public StrColumnBuilder enterLabelComponent1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label_component_1", this); } public StrColumnBuilder enterLabelComponent2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label_component_2", this); } public StrColumnBuilder enterLabelComponent3() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label_component_3", this); } public StrColumnBuilder enterLabelComponent4() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label_component_4", this); } public StrColumnBuilder enterLabelComponent5() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label_component_5", this); } public StrColumnBuilder enterLabelComponent6() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label_component_6", this); } public FloatColumnBuilder enterOccupancy() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "occupancy", this); } public StrColumnBuilder enterRefinementFlags() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "refinement_flags", this); } public StrColumnBuilder enterRefinementFlagsAdp() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "refinement_flags_adp", this); } public StrColumnBuilder enterRefinementFlagsOccupancy() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "refinement_flags_occupancy", this); } public StrColumnBuilder enterRefinementFlagsPosn() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "refinement_flags_posn", this); } public StrColumnBuilder enterRestraints() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "restraints", this); } public IntColumnBuilder enterSiteSymmetryOrder() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "site_symmetry_order", this); } public StrColumnBuilder enterTypeSymbol() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "type_symbol", this); } public FloatColumnBuilder enterUEquivGeomMean() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "u_equiv_geom_mean", this); } public FloatColumnBuilder enterUIsoOrEquiv() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "u_iso_or_equiv", this); } public StrColumnBuilder enterWyckoffSymbol() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "wyckoff_symbol", this); } public StrColumnBuilder enterThermalDisplaceType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "thermal_displace_type", this); } public StrColumnBuilder enterAdpType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "adp_type", this); } public FloatColumnBuilder enterBEquivGeomMeanEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "B_equiv_geom_mean_esd", this); } public FloatColumnBuilder enterBEquivGeomMeanSu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "b_equiv_geom_mean_su", this); } public FloatColumnBuilder enterBIsoOrEquivEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "B_iso_or_equiv_esd", this); } public FloatColumnBuilder enterBIsoOrEquivSu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "b_iso_or_equiv_su", this); } public FloatColumnBuilder enterCartnXEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "Cartn_x_esd", this); } public FloatColumnBuilder enterCartnXSu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "cartn_x_su", this); } public FloatColumnBuilder enterCartnYEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "Cartn_y_esd", this); } public FloatColumnBuilder enterCartnYSu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "cartn_y_su", this); } public FloatColumnBuilder enterCartnZEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "Cartn_z_esd", this); } public FloatColumnBuilder enterCartnZSu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "cartn_z_su", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } public StrColumnBuilder enterDescription() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "description", this); } public FloatColumnBuilder enterFractXEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "fract_x_esd", this); } public FloatColumnBuilder enterFractXSu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "fract_x_su", this); } public FloatColumnBuilder enterFractYEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "fract_y_esd", this); } public FloatColumnBuilder enterFractYSu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "fract_y_su", this); } public FloatColumnBuilder enterFractZEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "fract_z_esd", this); } public FloatColumnBuilder enterFractZSu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "fract_z_su", this); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterLabel() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label", this); } public FloatColumnBuilder enterOccupancyEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "occupancy_esd", this); } public FloatColumnBuilder enterOccupancySu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "occupancy_su", this); } public IntColumnBuilder enterSymmetryMultiplicity() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "symmetry_multiplicity", this); } public IntColumnBuilder enterSiteSymmetryMultiplicity() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "site_symmetry_multiplicity", this); } public FloatColumnBuilder enterUEquivGeomMeanEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "U_equiv_geom_mean_esd", this); } public FloatColumnBuilder enterUEquivGeomMeanSu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "u_equiv_geom_mean_su", this); } public FloatColumnBuilder enterUIsoOrEquivEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "U_iso_or_equiv_esd", this); } public FloatColumnBuilder enterUIsoOrEquivSu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "u_iso_or_equiv_su", this); } public FloatColumnBuilder enterAnisoB11() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "aniso_B[1][1]", this); } public FloatColumnBuilder enterB11() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "B[1][1]", this); } public FloatColumnBuilder enterAnisoB11Esd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "aniso_B[1][1]_esd", this); } public FloatColumnBuilder enterB11Esd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "B[1][1]_esd", this); } public FloatColumnBuilder enterB11Su() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "b_11_su", this); } public FloatColumnBuilder enterAnisoB12() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "aniso_B[1][2]", this); } public FloatColumnBuilder enterB12() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "B[1][2]", this); } public FloatColumnBuilder enterAnisoB12Esd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "aniso_B[1][2]_esd", this); } public FloatColumnBuilder enterB12Esd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "B[1][2]_esd", this); } public FloatColumnBuilder enterB12Su() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "b_12_su", this); } public FloatColumnBuilder enterAnisoB13() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "aniso_B[1][3]", this); } public FloatColumnBuilder enterB13() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "B[1][3]", this); } public FloatColumnBuilder enterAnisoB13Esd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "aniso_B[1][3]_esd", this); } public FloatColumnBuilder enterB13Esd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "B[1][3]_esd", this); } public FloatColumnBuilder enterB13Su() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "b_13_su", this); } public FloatColumnBuilder enterAnisoB22() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "aniso_B[2][2]", this); } public FloatColumnBuilder enterB22() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "B[2][2]", this); } public FloatColumnBuilder enterAnisoB22Esd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "aniso_B[2][2]_esd", this); } public FloatColumnBuilder enterB22Esd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "B[2][2]_esd", this); } public FloatColumnBuilder enterB22Su() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "b_22_su", this); } public FloatColumnBuilder enterAnisoB23() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "aniso_B[2][3]", this); } public FloatColumnBuilder enterB23() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "B[2][3]", this); } public FloatColumnBuilder enterAnisoB23Esd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "aniso_B[2][3]_esd", this); } public FloatColumnBuilder enterB23Esd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "B[2][3]_esd", this); } public FloatColumnBuilder enterB23Su() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "b_23_su", this); } public FloatColumnBuilder enterAnisoB33() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "aniso_B[3][3]", this); } public FloatColumnBuilder enterB33() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "B[3][3]", this); } public FloatColumnBuilder enterAnisoB33Esd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "aniso_B[3][3]_esd", this); } public FloatColumnBuilder enterB33Esd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "B[3][3]_esd", this); } public FloatColumnBuilder enterB33Su() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "b_33_su", this); } public FloatColumnBuilder enterTensorBeta() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "tensor_beta", this); } public FloatColumnBuilder enterMatrixBeta() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "matrix_beta", this); } public FloatColumnBuilder enterTensorBetaSu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "tensor_beta_su", this); } public FloatColumnBuilder enterMatrixBetaSu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "matrix_beta_su", this); } public FloatColumnBuilder enterRatio() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "ratio", this); } public FloatColumnBuilder enterAnisoRatio() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "aniso_ratio", this); } public FloatColumnBuilder enterAnisoU11() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "aniso_U[1][1]", this); } public FloatColumnBuilder enterU11() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "U[1][1]", this); } public FloatColumnBuilder enterAnisoU11Esd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "aniso_U[1][1]_esd", this); } public FloatColumnBuilder enterU11Esd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "U[1][1]_esd", this); } public FloatColumnBuilder enterU11Su() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "u_11_su", this); } public FloatColumnBuilder enterAnisoU12() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "aniso_U[1][2]", this); } public FloatColumnBuilder enterU12() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "U[1][2]", this); } public FloatColumnBuilder enterAnisoU12Esd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "aniso_U[1][2]_esd", this); } public FloatColumnBuilder enterU12Esd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "U[1][2]_esd", this); } public FloatColumnBuilder enterU12Su() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "u_12_su", this); } public FloatColumnBuilder enterAnisoU13() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "aniso_U[1][3]", this); } public FloatColumnBuilder enterU13() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "U[1][3]", this); } public FloatColumnBuilder enterAnisoU13Esd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "aniso_U[1][3]_esd", this); } public FloatColumnBuilder enterU13Esd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "U[1][3]_esd", this); } public FloatColumnBuilder enterU13Su() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "u_13_su", this); } public FloatColumnBuilder enterAnisoU22() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "aniso_U[2][2]", this); } public FloatColumnBuilder enterU22() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "U[2][2]", this); } public FloatColumnBuilder enterAnisoU22Esd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "aniso_U[2][2]_esd", this); } public FloatColumnBuilder enterU22Esd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "U[2][2]_esd", this); } public FloatColumnBuilder enterU22Su() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "u_22_su", this); } public FloatColumnBuilder enterAnisoU23() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "aniso_U[2][3]", this); } public FloatColumnBuilder enterU23() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "U[2][3]", this); } public FloatColumnBuilder enterAnisoU23Esd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "aniso_U[2][3]_esd", this); } public FloatColumnBuilder enterU23Esd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "U[2][3]_esd", this); } public FloatColumnBuilder enterU23Su() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "u_23_su", this); } public FloatColumnBuilder enterAnisoU33() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "aniso_U[3][3]", this); } public FloatColumnBuilder enterU33() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "U[3][3]", this); } public FloatColumnBuilder enterAnisoU33Esd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "aniso_U[3][3]_esd", this); } public FloatColumnBuilder enterU33Esd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "U[3][3]_esd", this); } public FloatColumnBuilder enterU33Su() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "u_33_su", this); } } public static class AtomSiteAnisoBuilder extends CifCoreCategoryBuilder { private static final String CATEGORY_NAME = "atom_site_aniso"; public AtomSiteAnisoBuilder(CifCoreBlockBuilder parent) { super(CATEGORY_NAME, parent); } public FloatColumnBuilder enterBeta11() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "beta_11", this); } public FloatColumnBuilder enterBeta11Su() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "beta_11_su", this); } public FloatColumnBuilder enterBeta12() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "beta_12", this); } public FloatColumnBuilder enterBeta12Su() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "beta_12_su", this); } public FloatColumnBuilder enterBeta13() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "beta_13", this); } public FloatColumnBuilder enterBeta13Su() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "beta_13_su", this); } public FloatColumnBuilder enterBeta22() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "beta_22", this); } public FloatColumnBuilder enterBeta22Su() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "beta_22_su", this); } public FloatColumnBuilder enterBeta23() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "beta_23", this); } public FloatColumnBuilder enterBeta23Su() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "beta_23_su", this); } public FloatColumnBuilder enterBeta33() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "beta_33", this); } public FloatColumnBuilder enterBeta33Su() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "beta_33_su", this); } public FloatColumnBuilder enterMatrixB() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "matrix_b", this); } public FloatColumnBuilder enterMatrixBSu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "matrix_b_su", this); } public FloatColumnBuilder enterMatrixU() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "matrix_u", this); } public FloatColumnBuilder enterMatrixUSu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "matrix_u_su", this); } public StrColumnBuilder enterSymmform() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "symmform", this); } public FloatColumnBuilder enterB11() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "B[1][1]", this); } public FloatColumnBuilder enterB11Esd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "B[1][1]_esd", this); } public FloatColumnBuilder enterB11Su() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "b_11_su", this); } public FloatColumnBuilder enterB12() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "B[1][2]", this); } public FloatColumnBuilder enterB12Esd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "B[1][2]_esd", this); } public FloatColumnBuilder enterB12Su() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "b_12_su", this); } public FloatColumnBuilder enterB13() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "B[1][3]", this); } public FloatColumnBuilder enterB13Esd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "B[1][3]_esd", this); } public FloatColumnBuilder enterB13Su() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "b_13_su", this); } public FloatColumnBuilder enterB22() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "B[2][2]", this); } public FloatColumnBuilder enterB22Esd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "B[2][2]_esd", this); } public FloatColumnBuilder enterB22Su() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "b_22_su", this); } public FloatColumnBuilder enterB23() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "B[2][3]", this); } public FloatColumnBuilder enterB23Esd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "B[2][3]_esd", this); } public FloatColumnBuilder enterB23Su() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "b_23_su", this); } public FloatColumnBuilder enterB33() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "B[3][3]", this); } public FloatColumnBuilder enterB33Esd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "B[3][3]_esd", this); } public FloatColumnBuilder enterB33Su() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "b_33_su", this); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterLabel() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label", this); } public FloatColumnBuilder enterMatrixBeta() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "matrix_beta", this); } public FloatColumnBuilder enterMatrixBetaSu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "matrix_beta_su", this); } public FloatColumnBuilder enterRatio() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "ratio", this); } public StrColumnBuilder enterTypeSymbol() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "type_symbol", this); } public FloatColumnBuilder enterU11() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "U[1][1]", this); } public FloatColumnBuilder enterU11Esd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "U[1][1]_esd", this); } public FloatColumnBuilder enterU11Su() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "u_11_su", this); } public FloatColumnBuilder enterU12() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "U[1][2]", this); } public FloatColumnBuilder enterU12Esd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "U[1][2]_esd", this); } public FloatColumnBuilder enterU12Su() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "u_12_su", this); } public FloatColumnBuilder enterU13() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "U[1][3]", this); } public FloatColumnBuilder enterU13Esd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "U[1][3]_esd", this); } public FloatColumnBuilder enterU13Su() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "u_13_su", this); } public FloatColumnBuilder enterU22() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "U[2][2]", this); } public FloatColumnBuilder enterU22Esd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "U[2][2]_esd", this); } public FloatColumnBuilder enterU22Su() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "u_22_su", this); } public FloatColumnBuilder enterU23() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "U[2][3]", this); } public FloatColumnBuilder enterU23Esd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "U[2][3]_esd", this); } public FloatColumnBuilder enterU23Su() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "u_23_su", this); } public FloatColumnBuilder enterU33() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "U[3][3]", this); } public FloatColumnBuilder enterU33Esd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "U[3][3]_esd", this); } public FloatColumnBuilder enterU33Su() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "u_33_su", this); } } public static class AtomSitesBuilder extends CifCoreCategoryBuilder { private static final String CATEGORY_NAME = "atom_sites"; public AtomSitesBuilder(CifCoreBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterSolutionHydrogens() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "solution_hydrogens", this); } public StrColumnBuilder enterSolutionPrimary() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "solution_primary", this); } public StrColumnBuilder enterSolutionSecondary() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "solution_secondary", this); } public StrColumnBuilder enterSpecialDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "special_details", this); } public StrColumnBuilder enterCartnTransformAxes() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "Cartn_transform_axes", this); } public StrColumnBuilder enterAxes() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "axes", this); } public FloatColumnBuilder enterCartnTransfMatrix11() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "Cartn_transf_matrix[1][1]", this); } public FloatColumnBuilder enterMat11() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "mat_11", this); } public FloatColumnBuilder enterCartnTransfMatrix12() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "Cartn_transf_matrix[1][2]", this); } public FloatColumnBuilder enterMat12() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "mat_12", this); } public FloatColumnBuilder enterCartnTransfMatrix13() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "Cartn_transf_matrix[1][3]", this); } public FloatColumnBuilder enterMat13() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "mat_13", this); } public FloatColumnBuilder enterCartnTransfMatrix21() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "Cartn_transf_matrix[2][1]", this); } public FloatColumnBuilder enterMat21() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "mat_21", this); } public FloatColumnBuilder enterCartnTransfMatrix22() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "Cartn_transf_matrix[2][2]", this); } public FloatColumnBuilder enterMat22() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "mat_22", this); } public FloatColumnBuilder enterCartnTransfMatrix23() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "Cartn_transf_matrix[2][3]", this); } public FloatColumnBuilder enterMat23() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "mat_23", this); } public FloatColumnBuilder enterCartnTransfMatrix31() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "Cartn_transf_matrix[3][1]", this); } public FloatColumnBuilder enterMat31() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "mat_31", this); } public FloatColumnBuilder enterCartnTransfMatrix32() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "Cartn_transf_matrix[3][2]", this); } public FloatColumnBuilder enterMat32() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "mat_32", this); } public FloatColumnBuilder enterCartnTransfMatrix33() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "Cartn_transf_matrix[3][3]", this); } public FloatColumnBuilder enterMat33() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "mat_33", this); } public FloatColumnBuilder enterCartnTransfVector1() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "Cartn_transf_vector[1]", this); } public FloatColumnBuilder enterVec1() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "vec_1", this); } public FloatColumnBuilder enterCartnTransfVector2() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "Cartn_transf_vector[2]", this); } public FloatColumnBuilder enterVec2() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "vec_2", this); } public FloatColumnBuilder enterCartnTransfVector3() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "Cartn_transf_vector[3]", this); } public FloatColumnBuilder enterVec3() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "vec_3", this); } public StrColumnBuilder enterFractTransformAxes() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "fract_transform_axes", this); } public FloatColumnBuilder enterFractTransfMatrix11() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "fract_transf_matrix[1][1]", this); } public FloatColumnBuilder enterFractTransfMatrix12() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "fract_transf_matrix[1][2]", this); } public FloatColumnBuilder enterFractTransfMatrix13() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "fract_transf_matrix[1][3]", this); } public FloatColumnBuilder enterFractTransfMatrix21() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "fract_transf_matrix[2][1]", this); } public FloatColumnBuilder enterFractTransfMatrix22() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "fract_transf_matrix[2][2]", this); } public FloatColumnBuilder enterFractTransfMatrix23() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "fract_transf_matrix[2][3]", this); } public FloatColumnBuilder enterFractTransfMatrix31() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "fract_transf_matrix[3][1]", this); } public FloatColumnBuilder enterFractTransfMatrix32() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "fract_transf_matrix[3][2]", this); } public FloatColumnBuilder enterFractTransfMatrix33() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "fract_transf_matrix[3][3]", this); } public FloatColumnBuilder enterFractTransfVector1() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "fract_transf_vector[1]", this); } public FloatColumnBuilder enterFractTransfVector2() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "fract_transf_vector[2]", this); } public FloatColumnBuilder enterFractTransfVector3() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "fract_transf_vector[3]", this); } } public static class AtomSitesCartnTransformBuilder extends CifCoreCategoryBuilder { private static final String CATEGORY_NAME = "atom_sites_cartn_transform"; public AtomSitesCartnTransformBuilder(CifCoreBlockBuilder parent) { super(CATEGORY_NAME, parent); } public FloatColumnBuilder enterMat11Su() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "mat_11_su", this); } public FloatColumnBuilder enterMat12Su() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "mat_12_su", this); } public FloatColumnBuilder enterMat13Su() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "mat_13_su", this); } public FloatColumnBuilder enterMat21Su() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "mat_21_su", this); } public FloatColumnBuilder enterMat22Su() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "mat_22_su", this); } public FloatColumnBuilder enterMat23Su() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "mat_23_su", this); } public FloatColumnBuilder enterMat31Su() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "mat_31_su", this); } public FloatColumnBuilder enterMat32Su() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "mat_32_su", this); } public FloatColumnBuilder enterMat33Su() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "mat_33_su", this); } public FloatColumnBuilder enterMatrix() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "matrix", this); } public FloatColumnBuilder enterMatrixSu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "matrix_su", this); } public FloatColumnBuilder enterVec1Su() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "vec_1_su", this); } public FloatColumnBuilder enterVec2Su() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "vec_2_su", this); } public FloatColumnBuilder enterVec3Su() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "vec_3_su", this); } public FloatColumnBuilder enterVector() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "vector", this); } public FloatColumnBuilder enterVectorSu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "vector_su", this); } public StrColumnBuilder enterAxes() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "axes", this); } public FloatColumnBuilder enterMat11() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "mat_11", this); } public FloatColumnBuilder enterMat12() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "mat_12", this); } public FloatColumnBuilder enterMat13() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "mat_13", this); } public FloatColumnBuilder enterMat21() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "mat_21", this); } public FloatColumnBuilder enterMat22() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "mat_22", this); } public FloatColumnBuilder enterMat23() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "mat_23", this); } public FloatColumnBuilder enterMat31() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "mat_31", this); } public FloatColumnBuilder enterMat32() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "mat_32", this); } public FloatColumnBuilder enterMat33() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "mat_33", this); } public FloatColumnBuilder enterVec1() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "vec_1", this); } public FloatColumnBuilder enterVec2() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "vec_2", this); } public FloatColumnBuilder enterVec3() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "vec_3", this); } } public static class AtomSitesFractTransformBuilder extends CifCoreCategoryBuilder { private static final String CATEGORY_NAME = "atom_sites_fract_transform"; public AtomSitesFractTransformBuilder(CifCoreBlockBuilder parent) { super(CATEGORY_NAME, parent); } public FloatColumnBuilder enterMat11Su() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "mat_11_su", this); } public FloatColumnBuilder enterMat12Su() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "mat_12_su", this); } public FloatColumnBuilder enterMat13Su() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "mat_13_su", this); } public FloatColumnBuilder enterMat21Su() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "mat_21_su", this); } public FloatColumnBuilder enterMat22Su() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "mat_22_su", this); } public FloatColumnBuilder enterMat23Su() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "mat_23_su", this); } public FloatColumnBuilder enterMat31Su() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "mat_31_su", this); } public FloatColumnBuilder enterMat32Su() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "mat_32_su", this); } public FloatColumnBuilder enterMat33Su() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "mat_33_su", this); } public FloatColumnBuilder enterMatrix() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "matrix", this); } public FloatColumnBuilder enterMatrixSu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "matrix_su", this); } public FloatColumnBuilder enterVec1Su() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "vec_1_su", this); } public FloatColumnBuilder enterVec2Su() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "vec_2_su", this); } public FloatColumnBuilder enterVec3Su() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "vec_3_su", this); } public FloatColumnBuilder enterVector() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "vector", this); } public FloatColumnBuilder enterVectorSu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "vector_su", this); } public StrColumnBuilder enterAxes() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "axes", this); } public FloatColumnBuilder enterMat11() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "mat_11", this); } public FloatColumnBuilder enterMat12() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "mat_12", this); } public FloatColumnBuilder enterMat13() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "mat_13", this); } public FloatColumnBuilder enterMat21() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "mat_21", this); } public FloatColumnBuilder enterMat22() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "mat_22", this); } public FloatColumnBuilder enterMat23() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "mat_23", this); } public FloatColumnBuilder enterMat31() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "mat_31", this); } public FloatColumnBuilder enterMat32() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "mat_32", this); } public FloatColumnBuilder enterMat33() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "mat_33", this); } public FloatColumnBuilder enterVec1() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "vec_1", this); } public FloatColumnBuilder enterVec2() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "vec_2", this); } public FloatColumnBuilder enterVec3() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "vec_3", this); } } public static class AtomTypeBuilder extends CifCoreCategoryBuilder { private static final String CATEGORY_NAME = "atom_type"; public AtomTypeBuilder(CifCoreBlockBuilder parent) { super(CATEGORY_NAME, parent); } public FloatColumnBuilder enterAnalyticalMassPercentSu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "analytical_mass_percent_su", this); } public FloatColumnBuilder enterAtomicMass() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "atomic_mass", this); } public IntColumnBuilder enterAtomicNumber() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "atomic_number", this); } public StrColumnBuilder enterDescription() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "description", this); } public StrColumnBuilder enterDisplayColour() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "display_colour", this); } public IntColumnBuilder enterElectronCount() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "electron_count", this); } public StrColumnBuilder enterElementSymbol() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "element_symbol", this); } public StrColumnBuilder enterKey() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "key", this); } public IntColumnBuilder enterMassNumber() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "mass_number", this); } public FloatColumnBuilder enterNumberInCell() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "number_in_cell", this); } public IntColumnBuilder enterOxidationNumber() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "oxidation_number", this); } public FloatColumnBuilder enterRadiusBond() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "radius_bond", this); } public FloatColumnBuilder enterRadiusContact() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "radius_contact", this); } public StrColumnBuilder enterSymbol() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "symbol", this); } public FloatColumnBuilder enterAnalyticalMass() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "analytical_mass_%", this); } public FloatColumnBuilder enterAnalyticalMassPercent() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "analytical_mass_percent", this); } public FloatColumnBuilder enterScatCromerMannA1() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "scat_Cromer_Mann_a1", this); } public FloatColumnBuilder enterCromerMannA1() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "cromer_mann_a1", this); } public FloatColumnBuilder enterScatCromerMannA2() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "scat_Cromer_Mann_a2", this); } public FloatColumnBuilder enterCromerMannA2() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "cromer_mann_a2", this); } public FloatColumnBuilder enterScatCromerMannA3() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "scat_Cromer_Mann_a3", this); } public FloatColumnBuilder enterCromerMannA3() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "cromer_mann_a3", this); } public FloatColumnBuilder enterScatCromerMannA4() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "scat_Cromer_Mann_a4", this); } public FloatColumnBuilder enterCromerMannA4() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "cromer_mann_a4", this); } public FloatColumnBuilder enterScatCromerMannB1() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "scat_Cromer_Mann_b1", this); } public FloatColumnBuilder enterCromerMannB1() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "cromer_mann_b1", this); } public FloatColumnBuilder enterScatCromerMannB2() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "scat_Cromer_Mann_b2", this); } public FloatColumnBuilder enterCromerMannB2() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "cromer_mann_b2", this); } public FloatColumnBuilder enterScatCromerMannB3() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "scat_Cromer_Mann_b3", this); } public FloatColumnBuilder enterCromerMannB3() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "cromer_mann_b3", this); } public FloatColumnBuilder enterScatCromerMannB4() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "scat_Cromer_Mann_b4", this); } public FloatColumnBuilder enterCromerMannB4() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "cromer_mann_b4", this); } public FloatColumnBuilder enterScatCromerMannC() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "scat_Cromer_Mann_c", this); } public FloatColumnBuilder enterCromerMannC() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "cromer_mann_c", this); } public FloatColumnBuilder enterScatDispersionImag() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "scat_dispersion_imag", this); } public FloatColumnBuilder enterDispersionImag() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "dispersion_imag", this); } public FloatColumnBuilder enterScatDispersionReal() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "scat_dispersion_real", this); } public FloatColumnBuilder enterDispersionReal() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "dispersion_real", this); } public StrColumnBuilder enterScatDispersionSource() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "scat_dispersion_source", this); } public StrColumnBuilder enterDispersionSource() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "dispersion_source", this); } public FloatColumnBuilder enterScatLengthNeutron() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "scat_length_neutron", this); } public FloatColumnBuilder enterLengthNeutron() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "length_neutron", this); } public StrColumnBuilder enterScatSource() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "scat_source", this); } public StrColumnBuilder enterSource() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "source", this); } public StrColumnBuilder enterScatVersusStolList() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "scat_versus_stol_list", this); } public StrColumnBuilder enterVersusStolList() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "versus_stol_list", this); } } public static class AtomTypeScatBuilder extends CifCoreCategoryBuilder { private static final String CATEGORY_NAME = "atom_type_scat"; public AtomTypeScatBuilder(CifCoreBlockBuilder parent) { super(CATEGORY_NAME, parent); } public FloatColumnBuilder enterCromerMannCoeffs() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "cromer_mann_coeffs", this); } public StrColumnBuilder enterDispersion() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "dispersion", this); } public FloatColumnBuilder enterDispersionImagCu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "dispersion_imag_cu", this); } public FloatColumnBuilder enterDispersionImagMo() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "dispersion_imag_mo", this); } public FloatColumnBuilder enterDispersionRealCu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "dispersion_real_cu", this); } public FloatColumnBuilder enterDispersionRealMo() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "dispersion_real_mo", this); } public FloatColumnBuilder enterExponentialPolynomialCoefs() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "exponential_polynomial_coefs", this); } public FloatColumnBuilder enterExponentialPolynomialCoefsSu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "exponential_polynomial_coefs_su", this); } public FloatColumnBuilder enterExponentialPolynomialLowerLimit() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "exponential_polynomial_lower_limit", this); } public FloatColumnBuilder enterExponentialPolynomialUpperLimit() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "exponential_polynomial_upper_limit", this); } public FloatColumnBuilder enterGaussianCoefs() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "gaussian_coefs", this); } public FloatColumnBuilder enterGaussianCoefsSu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "gaussian_coefs_su", this); } public FloatColumnBuilder enterGaussianLowerLimit() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "gaussian_lower_limit", this); } public FloatColumnBuilder enterGaussianUpperLimit() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "gaussian_upper_limit", this); } public FloatColumnBuilder enterHiAngFoxC0() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "hi_ang_fox_c0", this); } public FloatColumnBuilder enterHiAngFoxC1() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "hi_ang_fox_c1", this); } public FloatColumnBuilder enterHiAngFoxC2() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "hi_ang_fox_c2", this); } public FloatColumnBuilder enterHiAngFoxC3() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "hi_ang_fox_c3", this); } public FloatColumnBuilder enterHiAngFoxCoeffs() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "hi_ang_fox_coeffs", this); } public FloatColumnBuilder enterInvMottBetheCoefs() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "inv_mott_bethe_coefs", this); } public FloatColumnBuilder enterInvMottBetheCoefsSu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "inv_mott_bethe_coefs_su", this); } public FloatColumnBuilder enterInvMottBetheLowerLimit() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "inv_mott_bethe_lower_limit", this); } public FloatColumnBuilder enterInvMottBetheUpperLimit() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "inv_mott_bethe_upper_limit", this); } public StrColumnBuilder enterSymbol() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "symbol", this); } public FloatColumnBuilder enterCromerMannA1() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "cromer_mann_a1", this); } public FloatColumnBuilder enterCromerMannA2() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "cromer_mann_a2", this); } public FloatColumnBuilder enterCromerMannA3() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "cromer_mann_a3", this); } public FloatColumnBuilder enterCromerMannA4() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "cromer_mann_a4", this); } public FloatColumnBuilder enterCromerMannB1() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "cromer_mann_b1", this); } public FloatColumnBuilder enterCromerMannB2() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "cromer_mann_b2", this); } public FloatColumnBuilder enterCromerMannB3() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "cromer_mann_b3", this); } public FloatColumnBuilder enterCromerMannB4() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "cromer_mann_b4", this); } public FloatColumnBuilder enterCromerMannC() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "cromer_mann_c", this); } public FloatColumnBuilder enterDispersionImag() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "dispersion_imag", this); } public FloatColumnBuilder enterDispersionReal() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "dispersion_real", this); } public StrColumnBuilder enterDispersionSource() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "dispersion_source", this); } public FloatColumnBuilder enterLengthNeutron() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "length_neutron", this); } public StrColumnBuilder enterSource() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "source", this); } public StrColumnBuilder enterVersusStolList() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "versus_stol_list", this); } } public static class RefineBuilder extends CifCoreCategoryBuilder { private static final String CATEGORY_NAME = "refine"; public RefineBuilder(CifCoreBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } public StrColumnBuilder enterSpecialDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "special_details", this); } public FloatColumnBuilder enterDiffDensityMax() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "diff_density_max", this); } public FloatColumnBuilder enterDensityMax() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "density_max", this); } public FloatColumnBuilder enterDiffDensityMaxEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "diff_density_max_esd", this); } public FloatColumnBuilder enterDensityMaxSu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "density_max_su", this); } public FloatColumnBuilder enterDiffDensityMin() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "diff_density_min", this); } public FloatColumnBuilder enterDensityMin() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "density_min", this); } public FloatColumnBuilder enterDiffDensityMinEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "diff_density_min_esd", this); } public FloatColumnBuilder enterDensityMinSu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "density_min_su", this); } public FloatColumnBuilder enterDiffDensityRMS() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "diff_density_RMS", this); } public FloatColumnBuilder enterDensityRms() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "density_rms", this); } public FloatColumnBuilder enterDiffDensityRMSEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "diff_density_RMS_esd", this); } public FloatColumnBuilder enterDensityRmsSu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "density_rms_su", this); } public StrColumnBuilder enterLsAbsStructureDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "ls_abs_structure_details", this); } public StrColumnBuilder enterAbsStructureDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "abs_structure_details", this); } public FloatColumnBuilder enterLsAbsStructureFlack() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "ls_abs_structure_Flack", this); } public FloatColumnBuilder enterAbsStructureFlack() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "abs_structure_flack", this); } public FloatColumnBuilder enterLsAbsStructureFlackEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "ls_abs_structure_Flack_esd", this); } public FloatColumnBuilder enterAbsStructureFlackSu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "abs_structure_flack_su", this); } public FloatColumnBuilder enterLsAbsStructureRogers() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "ls_abs_structure_Rogers", this); } public FloatColumnBuilder enterAbsStructureRogers() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "abs_structure_rogers", this); } public FloatColumnBuilder enterLsAbsStructureRogersEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "ls_abs_structure_Rogers_esd", this); } public FloatColumnBuilder enterAbsStructureRogersSu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "abs_structure_rogers_su", this); } public FloatColumnBuilder enterLsDResHigh() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "ls_d_res_high", this); } public FloatColumnBuilder enterDResHigh() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "d_res_high", this); } public FloatColumnBuilder enterLsDResLow() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "ls_d_res_low", this); } public FloatColumnBuilder enterDResLow() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "d_res_low", this); } public FloatColumnBuilder enterLsExtinctionCoef() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "ls_extinction_coef", this); } public FloatColumnBuilder enterExtinctionCoef() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "extinction_coef", this); } public FloatColumnBuilder enterLsExtinctionCoefEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "ls_extinction_coef_esd", this); } public FloatColumnBuilder enterExtinctionCoefSu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "extinction_coef_su", this); } public StrColumnBuilder enterLsExtinctionExpression() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "ls_extinction_expression", this); } public StrColumnBuilder enterExtinctionExpression() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "extinction_expression", this); } public StrColumnBuilder enterLsExtinctionMethod() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "ls_extinction_method", this); } public StrColumnBuilder enterExtinctionMethod() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "extinction_method", this); } public FloatColumnBuilder enterLsGoodnessOfFitAll() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "ls_goodness_of_fit_all", this); } public FloatColumnBuilder enterGoodnessOfFitAll() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "goodness_of_fit_all", this); } public FloatColumnBuilder enterLsGoodnessOfFitAllEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "ls_goodness_of_fit_all_esd", this); } public FloatColumnBuilder enterGoodnessOfFitAllSu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "goodness_of_fit_all_su", this); } public FloatColumnBuilder enterLsGoodnessOfFitObs() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "ls_goodness_of_fit_obs", this); } public FloatColumnBuilder enterLsGoodnessOfFitGt() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "ls_goodness_of_fit_gt", this); } public FloatColumnBuilder enterGoodnessOfFitGt() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "goodness_of_fit_gt", this); } public FloatColumnBuilder enterLsGoodnessOfFitGtEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "ls_goodness_of_fit_gt_esd", this); } public FloatColumnBuilder enterLsGoodnessOfFitObsEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "ls_goodness_of_fit_obs_esd", this); } public FloatColumnBuilder enterGoodnessOfFitGtSu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "goodness_of_fit_gt_su", this); } public FloatColumnBuilder enterLsGoodnessOfFitRef() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "ls_goodness_of_fit_ref", this); } public FloatColumnBuilder enterGoodnessOfFitRef() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "goodness_of_fit_ref", this); } public StrColumnBuilder enterLsHydrogenTreatment() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "ls_hydrogen_treatment", this); } public StrColumnBuilder enterHydrogenTreatment() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "hydrogen_treatment", this); } public StrColumnBuilder enterLsMatrixType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "ls_matrix_type", this); } public StrColumnBuilder enterMatrixType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "matrix_type", this); } public IntColumnBuilder enterLsNumberConstraints() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "ls_number_constraints", this); } public IntColumnBuilder enterNumberConstraints() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "number_constraints", this); } public IntColumnBuilder enterLsNumberParameters() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "ls_number_parameters", this); } public IntColumnBuilder enterNumberParameters() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "number_parameters", this); } public IntColumnBuilder enterLsNumberReflnsAll() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "ls_number_reflns_all", this); } public IntColumnBuilder enterNumberReflns() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "number_reflns", this); } public IntColumnBuilder enterLsNumberReflnsObs() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "ls_number_reflns_obs", this); } public IntColumnBuilder enterNumberReflnsGt() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "number_reflns_gt", this); } public IntColumnBuilder enterLsNumberRestraints() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "ls_number_restraints", this); } public IntColumnBuilder enterNumberRestraints() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "number_restraints", this); } public FloatColumnBuilder enterLsRFactorAll() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "ls_R_factor_all", this); } public FloatColumnBuilder enterRFactorAll() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "r_factor_all", this); } public FloatColumnBuilder enterLsRFactorObs() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "ls_R_factor_obs", this); } public FloatColumnBuilder enterLsRFactorGt() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "ls_R_factor_gt", this); } public FloatColumnBuilder enterRFactorGt() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "r_factor_gt", this); } public FloatColumnBuilder enterLsRFsqdFactorObs() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "ls_R_Fsqd_factor_obs", this); } public FloatColumnBuilder enterRFsqdFactor() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "r_fsqd_factor", this); } public FloatColumnBuilder enterLsRIFactorObs() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "ls_R_I_factor_obs", this); } public FloatColumnBuilder enterRIFactor() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "r_i_factor", this); } public FloatColumnBuilder enterLsRestrainedSAll() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "ls_restrained_S_all", this); } public FloatColumnBuilder enterRestrainedSAll() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "restrained_s_all", this); } public FloatColumnBuilder enterLsRestrainedSObs() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "ls_restrained_S_obs", this); } public FloatColumnBuilder enterRestrainedSGt() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "restrained_s_gt", this); } public FloatColumnBuilder enterLsShiftOverEsdMax() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "ls_shift_over_esd_max", this); } public FloatColumnBuilder enterLsShiftOverSuMax() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "ls_shift_over_su_max", this); } public FloatColumnBuilder enterShiftOverSuMax() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "shift_over_su_max", this); } public FloatColumnBuilder enterLsShiftOverSuMaxLt() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "ls_shift_over_su_max_lt", this); } public FloatColumnBuilder enterShiftOverSuMaxLt() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "shift_over_su_max_lt", this); } public FloatColumnBuilder enterLsShiftOverEsdMean() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "ls_shift_over_esd_mean", this); } public FloatColumnBuilder enterLsShiftOverSuMean() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "ls_shift_over_su_mean", this); } public FloatColumnBuilder enterShiftOverSuMean() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "shift_over_su_mean", this); } public FloatColumnBuilder enterLsShiftOverSuMeanLt() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "ls_shift_over_su_mean_lt", this); } public FloatColumnBuilder enterShiftOverSuMeanLt() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "shift_over_su_mean_lt", this); } public StrColumnBuilder enterLsStructureFactorCoef() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "ls_structure_factor_coef", this); } public StrColumnBuilder enterStructureFactorCoef() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "structure_factor_coef", this); } public StrColumnBuilder enterLsWeightingDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "ls_weighting_details", this); } public StrColumnBuilder enterWeightingDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "weighting_details", this); } public StrColumnBuilder enterLsWeightingScheme() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "ls_weighting_scheme", this); } public StrColumnBuilder enterWeightingScheme() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "weighting_scheme", this); } public FloatColumnBuilder enterLsWRFactorAll() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "ls_wR_factor_all", this); } public FloatColumnBuilder enterWrFactorAll() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "wr_factor_all", this); } public FloatColumnBuilder enterLsWRFactorObs() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "ls_wR_factor_obs", this); } public FloatColumnBuilder enterWrFactorGt() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "wr_factor_gt", this); } } public static class RefineDiffBuilder extends CifCoreCategoryBuilder { private static final String CATEGORY_NAME = "refine_diff"; public RefineDiffBuilder(CifCoreBlockBuilder parent) { super(CATEGORY_NAME, parent); } public FloatColumnBuilder enterDensityMax() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "density_max", this); } public FloatColumnBuilder enterDensityMaxSu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "density_max_su", this); } public FloatColumnBuilder enterDensityMin() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "density_min", this); } public FloatColumnBuilder enterDensityMinSu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "density_min_su", this); } public FloatColumnBuilder enterDensityRms() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "density_rms", this); } public FloatColumnBuilder enterDensityRmsSu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "density_rms_su", this); } } public static class RefineLsBuilder extends CifCoreCategoryBuilder { private static final String CATEGORY_NAME = "refine_ls"; public RefineLsBuilder(CifCoreBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterFCalcDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "f_calc_details", this); } public StrColumnBuilder enterFCalcFormula() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "f_calc_formula", this); } public FloatColumnBuilder enterFCalcPrecision() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "f_calc_precision", this); } public FloatColumnBuilder enterFCalcPrecisionSu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "f_calc_precision_su", this); } public FloatColumnBuilder enterGoodnessOfFitRefSu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "goodness_of_fit_ref_su", this); } public FloatColumnBuilder enterRestrainedSAllSu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "restrained_s_all_su", this); } public FloatColumnBuilder enterRestrainedSGtSu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "restrained_s_gt_su", this); } public FloatColumnBuilder enterWrFactorRef() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "wr_factor_ref", this); } public StrColumnBuilder enterAbsStructureDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "abs_structure_details", this); } public FloatColumnBuilder enterAbsStructureFlack() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "abs_structure_flack", this); } public FloatColumnBuilder enterAbsStructureFlackSu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "abs_structure_flack_su", this); } public FloatColumnBuilder enterAbsStructureRogers() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "abs_structure_rogers", this); } public FloatColumnBuilder enterAbsStructureRogersSu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "abs_structure_rogers_su", this); } public FloatColumnBuilder enterDResHigh() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "d_res_high", this); } public FloatColumnBuilder enterDResLow() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "d_res_low", this); } public FloatColumnBuilder enterExtinctionCoef() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "extinction_coef", this); } public FloatColumnBuilder enterExtinctionCoefSu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "extinction_coef_su", this); } public StrColumnBuilder enterExtinctionExpression() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "extinction_expression", this); } public StrColumnBuilder enterExtinctionMethod() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "extinction_method", this); } public FloatColumnBuilder enterGoodnessOfFitAll() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "goodness_of_fit_all", this); } public FloatColumnBuilder enterGoodnessOfFitAllSu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "goodness_of_fit_all_su", this); } public FloatColumnBuilder enterGoodnessOfFitGt() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "goodness_of_fit_gt", this); } public FloatColumnBuilder enterGoodnessOfFitGtSu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "goodness_of_fit_gt_su", this); } public FloatColumnBuilder enterGoodnessOfFitRef() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "goodness_of_fit_ref", this); } public StrColumnBuilder enterHydrogenTreatment() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "hydrogen_treatment", this); } public StrColumnBuilder enterMatrixType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "matrix_type", this); } public IntColumnBuilder enterNumberConstraints() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "number_constraints", this); } public IntColumnBuilder enterNumberParameters() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "number_parameters", this); } public IntColumnBuilder enterNumberReflns() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "number_reflns", this); } public IntColumnBuilder enterNumberReflnsGt() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "number_reflns_gt", this); } public IntColumnBuilder enterNumberRestraints() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "number_restraints", this); } public FloatColumnBuilder enterRFactorAll() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "r_factor_all", this); } public FloatColumnBuilder enterRFactorGt() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "r_factor_gt", this); } public FloatColumnBuilder enterRFsqdFactor() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "r_fsqd_factor", this); } public FloatColumnBuilder enterRIFactor() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "r_i_factor", this); } public FloatColumnBuilder enterRestrainedSAll() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "restrained_s_all", this); } public FloatColumnBuilder enterRestrainedSGt() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "restrained_s_gt", this); } public FloatColumnBuilder enterShiftOverSuMax() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "shift_over_su_max", this); } public FloatColumnBuilder enterShiftOverSuMaxLt() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "shift_over_su_max_lt", this); } public FloatColumnBuilder enterShiftOverSuMean() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "shift_over_su_mean", this); } public FloatColumnBuilder enterShiftOverSuMeanLt() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "shift_over_su_mean_lt", this); } public StrColumnBuilder enterStructureFactorCoef() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "structure_factor_coef", this); } public StrColumnBuilder enterWeightingDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "weighting_details", this); } public StrColumnBuilder enterWeightingScheme() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "weighting_scheme", this); } public FloatColumnBuilder enterWrFactorAll() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "wr_factor_all", this); } public FloatColumnBuilder enterWrFactorGt() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "wr_factor_gt", this); } } public static class RefineLsClassBuilder extends CifCoreCategoryBuilder { private static final String CATEGORY_NAME = "refine_ls_class"; public RefineLsClassBuilder(CifCoreBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "code", this); } public FloatColumnBuilder enterDResHigh() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "d_res_high", this); } public FloatColumnBuilder enterDResLow() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "d_res_low", this); } public FloatColumnBuilder enterRFactorAll() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "r_factor_all", this); } public FloatColumnBuilder enterRFactorGt() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "r_factor_gt", this); } public FloatColumnBuilder enterRFsqdFactor() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "r_fsqd_factor", this); } public FloatColumnBuilder enterRIFactor() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "r_i_factor", this); } public FloatColumnBuilder enterWrFactorAll() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "wr_factor_all", this); } } public static class FunctionBuilder extends CifCoreCategoryBuilder { private static final String CATEGORY_NAME = "function"; public FunctionBuilder(CifCoreBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterAtomtype() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atomtype", this); } public FloatColumnBuilder enterClosest() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "closest", this); } public FloatColumnBuilder enterSeitzfromjones() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "seitzfromjones", this); } public FloatColumnBuilder enterSymequiv() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "symequiv", this); } public IntColumnBuilder enterSymkey() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "symkey", this); } public IntColumnBuilder enterSymlat() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "symlat", this); } public StrColumnBuilder enterSymop() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "symop", this); } } public static class CellAngleBuilder extends CifCoreCategoryBuilder { private static final String CATEGORY_NAME = "cell_angle"; public CellAngleBuilder(CifCoreBlockBuilder parent) { super(CATEGORY_NAME, parent); } public FloatColumnBuilder enterBetaSu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "beta_su", this); } public FloatColumnBuilder enterGammaSu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "gamma_su", this); } } public static class ChemCompBondBuilder extends CifCoreCategoryBuilder { private static final String CATEGORY_NAME = "chem_comp_bond"; public ChemCompBondBuilder(CifCoreBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterAtomId1() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "atom_id_1", this); } public IntColumnBuilder enterAtomId2() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "atom_id_2", this); } public FloatColumnBuilder enterValueDist() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "value_dist", this); } public StrColumnBuilder enterValueOrder() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "value_order", this); } } public static class SymmetryEquivBuilder extends CifCoreCategoryBuilder { private static final String CATEGORY_NAME = "symmetry_equiv"; public SymmetryEquivBuilder(CifCoreBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterPosSiteId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "pos_site_id", this); } public StrColumnBuilder enterPosAsXyz() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pos_as_xyz", this); } } public static class PublManuscriptInclBuilder extends CifCoreCategoryBuilder { private static final String CATEGORY_NAME = "publ_manuscript_incl"; public PublManuscriptInclBuilder(CifCoreBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterExtraDefn() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "extra_defn", this); } public StrColumnBuilder enterDefn() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "defn", this); } public StrColumnBuilder enterExtraInfo() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "extra_info", this); } public StrColumnBuilder enterInfo() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "info", this); } public StrColumnBuilder enterExtraItem() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "extra_item", this); } public StrColumnBuilder enterItem() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "item", this); } } public static class AtomSiteAnisotropBuilder extends CifCoreCategoryBuilder { private static final String CATEGORY_NAME = "atom_site_anisotrop"; public AtomSiteAnisotropBuilder(CifCoreBlockBuilder parent) { super(CATEGORY_NAME, parent); } public FloatColumnBuilder enterB11() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "B[1][1]", this); } public FloatColumnBuilder enterB11Esd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "B[1][1]_esd", this); } public FloatColumnBuilder enterB12() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "B[1][2]", this); } public FloatColumnBuilder enterB12Esd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "B[1][2]_esd", this); } public FloatColumnBuilder enterB13() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "B[1][3]", this); } public FloatColumnBuilder enterB13Esd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "B[1][3]_esd", this); } public FloatColumnBuilder enterB22() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "B[2][2]", this); } public FloatColumnBuilder enterB22Esd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "B[2][2]_esd", this); } public FloatColumnBuilder enterB23() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "B[2][3]", this); } public FloatColumnBuilder enterB23Esd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "B[2][3]_esd", this); } public FloatColumnBuilder enterB33() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "B[3][3]", this); } public FloatColumnBuilder enterB33Esd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "B[3][3]_esd", this); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public FloatColumnBuilder enterRatio() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "ratio", this); } public StrColumnBuilder enterTypeSymbol() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "type_symbol", this); } public FloatColumnBuilder enterU11() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "U[1][1]", this); } public FloatColumnBuilder enterU11Esd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "U[1][1]_esd", this); } public FloatColumnBuilder enterU12() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "U[1][2]", this); } public FloatColumnBuilder enterU12Esd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "U[1][2]_esd", this); } public FloatColumnBuilder enterU13() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "U[1][3]", this); } public FloatColumnBuilder enterU13Esd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "U[1][3]_esd", this); } public FloatColumnBuilder enterU22() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "U[2][2]", this); } public FloatColumnBuilder enterU22Esd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "U[2][2]_esd", this); } public FloatColumnBuilder enterU23() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "U[2][3]", this); } public FloatColumnBuilder enterU23Esd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "U[2][3]_esd", this); } public FloatColumnBuilder enterU33() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "U[3][3]", this); } public FloatColumnBuilder enterU33Esd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "U[3][3]_esd", this); } } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/core/CifCoreFile.java000066400000000000000000000007711476632315300311200ustar00rootroot00000000000000package org.rcsb.cif.schema.core; import org.rcsb.cif.model.Block; import org.rcsb.cif.model.CifFile; import org.rcsb.cif.schema.DelegatingCifFile; import javax.annotation.Generated; @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class CifCoreFile extends DelegatingCifFile { public CifCoreFile(CifFile delegate) { super(delegate); } @Override protected CifCoreBlock getTypedBlock(Block block) { return new CifCoreBlock(block); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/core/CifCoreFileBuilder.java000066400000000000000000000011701476632315300324210ustar00rootroot00000000000000package org.rcsb.cif.schema.core; import org.rcsb.cif.model.builder.CifFileBuilderImpl; import org.rcsb.cif.schema.StandardSchemata; import javax.annotation.Generated; @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class CifCoreFileBuilder extends CifFileBuilderImpl { @Override public CifCoreBlockBuilder enterBlock(String blockHeader) { return new CifCoreBlockBuilder(blockHeader, this); } @Override public CifCoreFile leaveFile() { return build(); } @Override public CifCoreFile build() { return super.build().as(StandardSchemata.CIF_CORE); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/core/Citation.java000066400000000000000000000217411476632315300305600ustar00rootroot00000000000000package org.rcsb.cif.schema.core; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class Citation extends DelegatingCategory.DelegatingCifCoreCategory { private static final String NAME = "citation"; public Citation(CifCoreBlock parentBlock) { super(NAME, parentBlock); } /** * Abstract for the citation. This is used most when the * citation is extracted from a bibliographic database that * contains full text or abstract information. * @return StrColumn */ public StrColumn getAbstract() { return new DelegatingStrColumn(parentBlock.getColumn("citation_abstract")); } /** * Chemical Abstracts Service (CAS) abstract identifier. * @return StrColumn */ public StrColumn getAbstractIdCas() { return new DelegatingStrColumn(parentBlock.getColumn("citation_abstract_id_cas")); } /** * International Standard Book Number (ISBN) for book chapter cited. * @return StrColumn */ public StrColumn getBookIdIsbn() { return new DelegatingStrColumn(parentBlock.getColumn("citation_book_id_isbn")); } /** * Publisher of the citation; relevant for book chapters. * @return StrColumn */ public StrColumn getBookPublisher() { return new DelegatingStrColumn(parentBlock.getColumn("citation_book_publisher")); } /** * Location of publisher of the citation; relevant for book chapters. * @return StrColumn */ public StrColumn getBookPublisherCity() { return new DelegatingStrColumn(parentBlock.getColumn("citation_book_publisher_city")); } /** * Title of the book in which the citation appeared. * @return StrColumn */ public StrColumn getBookTitle() { return new DelegatingStrColumn(parentBlock.getColumn("citation_book_title")); } /** * Code specifies whether this citation is concerned with precisely * the set of coordinates given in the data block. If, for instance, * the publication described the same structure, but the coordinates * had undergone further refinement prior to creation of the data * block, the value of this data item would be 'no'. * @return StrColumn */ public StrColumn getCoordinateLinkage() { return new DelegatingStrColumn(parentBlock.getColumn("citation_coordinate_linkage")); } /** * Country of publication; for journal articles and book chapters. * @return StrColumn */ public StrColumn getCountry() { return new DelegatingStrColumn(parentBlock.getColumn("citation_country")); } /** * Identifier ('refcode') of the database record in the Cambridge * Structural Database containing details of the cited structure. * @return StrColumn */ public StrColumn getDatabaseIdCsd() { return new DelegatingStrColumn(parentBlock.getColumn("citation_database_id_csd")); } /** * MEDLINE accession number categorizing a bibliographic entry. * @return StrColumn */ public StrColumn getDatabaseIdMedline() { return new DelegatingStrColumn(parentBlock.getColumn("citation_database_id_medline")); } /** * The Digital Object Identifier (DOI) of the cited work. * * A DOI is a unique character string identifying any * object of intellectual property. It provides a * persistent identifier for an object on a digital network * and permits the association of related current data in a * structured extensible way. A DOI is an implementation * of the Internet concepts of Uniform Resource Name and * Universal Resource Locator managed according to the * specifications of the International DOI Foundation * (see https://www.doi.org/). * @return StrColumn */ public StrColumn getDoi() { return new DelegatingStrColumn(parentBlock.getColumn("citation_doi")); } /** * Unique identifier to the CITATION list. A value of 'primary' * should be used to indicate the citation that the author(s) * consider to be the most pertinent to the contents of the data * block. Note that this item need not be a number; it can be * any unique identifier. * @return StrColumn */ public StrColumn getId() { return new DelegatingStrColumn(parentBlock.getColumn("citation_id")); } /** * Abbreviated name of the journal cited as given in the Chemical * Abstracts Service Source Index. * @return StrColumn */ public StrColumn getJournalAbbrev() { return new DelegatingStrColumn(parentBlock.getColumn("citation_journal_abbrev")); } /** * Full name of the journal cited; relevant for journal articles. * @return StrColumn */ public StrColumn getJournalFull() { return new DelegatingStrColumn(parentBlock.getColumn("citation_journal_full")); } /** * American Society for the Testing of Materials (ASTM) code assigned * to the journal cited (also referred to as the CODEN designator of * the Chemical Abstracts Service); relevant for journal articles. * @return StrColumn */ public StrColumn getJournalIdAstm() { return new DelegatingStrColumn(parentBlock.getColumn("citation_journal_id_astm")); } /** * The Cambridge Structural Database (CSD) code assigned to the * journal cited; relevant for journal articles. This is also the * system used at the Protein Data Bank (PDB). * @return StrColumn */ public StrColumn getJournalIdCsd() { return new DelegatingStrColumn(parentBlock.getColumn("citation_journal_id_csd")); } /** * The International Standard Serial Number (ISSN) code assigned to * the journal cited. Relevant for journal articles. * @return StrColumn */ public StrColumn getJournalIdIssn() { return new DelegatingStrColumn(parentBlock.getColumn("citation_journal_id_issn")); } /** * Issue identifier of the journal cited; relevant for articles. * @return StrColumn */ public StrColumn getJournalIssue() { return new DelegatingStrColumn(parentBlock.getColumn("citation_journal_issue")); } /** * Volume number of the journal cited; relevant for articles. * @return IntColumn */ public IntColumn getJournalVolume() { return new DelegatingIntColumn(parentBlock.getColumn("citation_journal_volume")); } /** * Language in which the citation appears. * @return StrColumn */ public StrColumn getLanguage() { return new DelegatingStrColumn(parentBlock.getColumn("citation_language")); } /** * First page of citation; relevant for articles and book chapters. * @return StrColumn */ public StrColumn getPageFirst() { return new DelegatingStrColumn(parentBlock.getColumn("citation_page_first")); } /** * Last page of citation; relevant for articles and book chapters. * @return StrColumn */ public StrColumn getPageLast() { return new DelegatingStrColumn(parentBlock.getColumn("citation_page_last")); } /** * The name of the publisher of the cited work. This should be used * for citations of journal articles or datasets (in the latter case * the publisher could be a curated database). For books or book chapters * use _citation.book_publisher. * @return StrColumn */ public StrColumn getPublisher() { return new DelegatingStrColumn(parentBlock.getColumn("citation_publisher")); } /** * Title of citation; relevant for articles and book chapters. * @return StrColumn */ public StrColumn getTitle() { return new DelegatingStrColumn(parentBlock.getColumn("citation_title")); } /** * The Uniform Resource Locator (URL) of the cited work. * * The _citation.DOI data item should be used in preference to this item when * possible. * @return StrColumn */ public StrColumn getUrl() { return new DelegatingStrColumn(parentBlock.getColumn("citation_url")); } /** * Year of citation; relevant for articles and book chapters. * @return IntColumn */ public IntColumn getYear() { return new DelegatingIntColumn(parentBlock.getColumn("citation_year")); } /** * Special aspects of the relationship of the data block contents * to the literature item cited. * @return StrColumn */ public StrColumn getDetails() { return new DelegatingStrColumn(parentBlock.getAliasedColumn("citation_details", "citation_special_details")); } /** * Special aspects of the relationship of the data block contents * to the literature item cited. * @return StrColumn */ public StrColumn getSpecialDetails() { return new DelegatingStrColumn(parentBlock.getAliasedColumn("citation_details", "citation_special_details")); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/core/CitationAuthor.java000066400000000000000000000027311476632315300317410ustar00rootroot00000000000000package org.rcsb.cif.schema.core; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class CitationAuthor extends DelegatingCategory.DelegatingCifCoreCategory { private static final String NAME = "citation_author"; public CitationAuthor(CifCoreBlock parentBlock) { super(NAME, parentBlock); } /** * Code identifier in the CITATION data list. The value of must match * an identifier specified in the CITATION list. * @return StrColumn */ public StrColumn getCitationId() { return new DelegatingStrColumn(parentBlock.getColumn("citation_author_citation_id")); } /** * Name of citation author; relevant for articles and book chapters. * The family name(s), followed by a comma and including any * dynastic components, precedes the first name(s) or initial(s). * For authors with only one name, provide the full name without * abbreviation. * @return StrColumn */ public StrColumn getName() { return new DelegatingStrColumn(parentBlock.getColumn("citation_author_name")); } /** * Ordinal code specifies the order of the author's name in the list * of authors of the citation. * @return IntColumn */ public IntColumn getOrdinal() { return new DelegatingIntColumn(parentBlock.getColumn("citation_author_ordinal")); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/core/CitationEditor.java000066400000000000000000000025701476632315300317260ustar00rootroot00000000000000package org.rcsb.cif.schema.core; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class CitationEditor extends DelegatingCategory.DelegatingCifCoreCategory { private static final String NAME = "citation_editor"; public CitationEditor(CifCoreBlock parentBlock) { super(NAME, parentBlock); } /** * Code identifier in the CITATION list. The value must match an * identifier specified by _citation.id in the CITATION list. * @return StrColumn */ public StrColumn getCitationId() { return new DelegatingStrColumn(parentBlock.getColumn("citation_editor_citation_id")); } /** * Name of citation editor; relevant for book chapters. * The family name(s), followed by a comma and including any * dynastic components, precedes the first name(s) or initial(s). * @return StrColumn */ public StrColumn getName() { return new DelegatingStrColumn(parentBlock.getColumn("citation_editor_name")); } /** * This data item defines the order of the editor's name in the * list of editors of a citation. * @return IntColumn */ public IntColumn getOrdinal() { return new DelegatingIntColumn(parentBlock.getColumn("citation_editor_ordinal")); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/core/Computing.java000066400000000000000000000055471476632315300307610ustar00rootroot00000000000000package org.rcsb.cif.schema.core; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class Computing extends DelegatingCategory.DelegatingCifCoreCategory { private static final String NAME = "computing"; public Computing(CifCoreBlock parentBlock) { super(NAME, parentBlock); } /** * Brief description of software used for cell refinement. * @return StrColumn */ public StrColumn getCellRefinement() { return new DelegatingStrColumn(parentBlock.getColumn("computing_cell_refinement")); } /** * Brief description of software used for molecular graphics. * @return StrColumn */ public StrColumn getMolecularGraphics() { return new DelegatingStrColumn(parentBlock.getColumn("computing_molecular_graphics")); } /** * Brief description of software used for publication material. * @return StrColumn */ public StrColumn getPublicationMaterial() { return new DelegatingStrColumn(parentBlock.getColumn("computing_publication_material")); } /** * Brief description of software used for structure refinement. * @return StrColumn */ public StrColumn getStructureRefinement() { return new DelegatingStrColumn(parentBlock.getColumn("computing_structure_refinement")); } /** * Brief description of software used for structure solution. * @return StrColumn */ public StrColumn getStructureSolution() { return new DelegatingStrColumn(parentBlock.getColumn("computing_structure_solution")); } /** * Description of software used to measure diffraction data. * @return StrColumn */ public StrColumn getDataCollection() { return new DelegatingStrColumn(parentBlock.getAliasedColumn("computing_data_collection", "computing_diffrn_collection")); } /** * Description of software used to measure diffraction data. * @return StrColumn */ public StrColumn getDiffrnCollection() { return new DelegatingStrColumn(parentBlock.getAliasedColumn("computing_data_collection", "computing_diffrn_collection")); } /** * Description of software used to convert diffraction data * to measured structure factors. * @return StrColumn */ public StrColumn getDataReduction() { return new DelegatingStrColumn(parentBlock.getAliasedColumn("computing_data_reduction", "computing_diffrn_reduction")); } /** * Description of software used to convert diffraction data * to measured structure factors. * @return StrColumn */ public StrColumn getDiffrnReduction() { return new DelegatingStrColumn(parentBlock.getAliasedColumn("computing_data_reduction", "computing_diffrn_reduction")); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/core/Database.java000066400000000000000000000211221476632315300305030ustar00rootroot00000000000000package org.rcsb.cif.schema.core; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class Database extends DelegatingCategory.DelegatingCifCoreCategory { private static final String NAME = "database"; public Database(CifCoreBlock parentBlock) { super(NAME, parentBlock); } /** * The history of changes made by the Cambridge Crystallographic Data * Centre and incorporated into the Cambridge Structural Database (CSD). * @return StrColumn */ public StrColumn getCsdHistory() { return new DelegatingStrColumn(parentBlock.getColumn("database_csd_history")); } /** * The digital object identifier (DOI) registered to identify * a data set publication associated with the structure * described in the current data block. This should be used * for a dataset obtained from a curated database such as * CSD or PDB. * * A DOI is a unique character string identifying any * object of intellectual property. It provides a * persistent identifier for an object on a digital network * and permits the association of related current data in a * structured extensible way. A DOI is an implementation * of the Internet concepts of Uniform Resource Name and * Universal Resource Locator managed according to the * specifications of the International DOI Foundation * (see https://www.doi.org/). * @return StrColumn */ public StrColumn getDatasetDoi() { return new DelegatingStrColumn(parentBlock.getColumn("database_dataset_doi")); } /** * ASTM CODEN designator for a journal as given in the Chemical * Source List maintained by the Chemical Abstracts Service. * @return StrColumn */ public StrColumn getJournalAstm() { return new DelegatingStrColumn(parentBlock.getColumn("database_journal_astm")); } /** * The journal code used in the Cambridge Structural Database. * @return StrColumn */ public StrColumn getJournalCsd() { return new DelegatingStrColumn(parentBlock.getColumn("database_journal_csd")); } /** * Code assigned by the Chemical Abstracts Service. * @return StrColumn */ public StrColumn getCodeCAS() { return new DelegatingStrColumn(parentBlock.getAliasedColumn("database_code_CAS", "database_code_cas")); } /** * Code assigned by the Chemical Abstracts Service. * @return StrColumn */ public StrColumn getCas() { return new DelegatingStrColumn(parentBlock.getAliasedColumn("database_code_CAS", "database_code_cas")); } /** * Code assigned by the Crystallography Open Database (COD). * @return StrColumn */ public StrColumn getCodeCOD() { return new DelegatingStrColumn(parentBlock.getAliasedColumn("database_code_COD", "database_code_cod")); } /** * Code assigned by the Crystallography Open Database (COD). * @return StrColumn */ public StrColumn getCod() { return new DelegatingStrColumn(parentBlock.getAliasedColumn("database_code_COD", "database_code_cod")); } /** * Code assigned by the Cambridge Structural Database. * @return StrColumn */ public StrColumn getCodeCSD() { return new DelegatingStrColumn(parentBlock.getAliasedColumn("database_code_CSD", "database_code_csd")); } /** * Code assigned by the Cambridge Structural Database. * @return StrColumn */ public StrColumn getCsd() { return new DelegatingStrColumn(parentBlock.getAliasedColumn("database_code_CSD", "database_code_csd")); } /** * Deposition numbers assigned by the Cambridge Crystallographic * Data Centre (CCDC) to files containing structural information * archived by the CCDC. * @return StrColumn */ public StrColumn getCodeDepnumCCDCArchive() { return new DelegatingStrColumn(parentBlock.getAliasedColumn("database_code_depnum_CCDC_archive", "database_code_depnum_ccdc_archive")); } /** * Deposition numbers assigned by the Cambridge Crystallographic * Data Centre (CCDC) to files containing structural information * archived by the CCDC. * @return StrColumn */ public StrColumn getDepnumCcdcArchive() { return new DelegatingStrColumn(parentBlock.getAliasedColumn("database_code_depnum_CCDC_archive", "database_code_depnum_ccdc_archive")); } /** * Deposition numbers assigned by the Fachinformationszentrum * Karlsruhe (FIZ) to files containing structural information * archived by the Cambridge Crystallographic Data Centre (CCDC). * @return StrColumn */ public StrColumn getCodeDepnumCCDCFiz() { return new DelegatingStrColumn(parentBlock.getAliasedColumn("database_code_depnum_CCDC_fiz", "database_code_depnum_ccdc_fiz")); } /** * Deposition numbers assigned by the Fachinformationszentrum * Karlsruhe (FIZ) to files containing structural information * archived by the Cambridge Crystallographic Data Centre (CCDC). * @return StrColumn */ public StrColumn getDepnumCcdcFiz() { return new DelegatingStrColumn(parentBlock.getAliasedColumn("database_code_depnum_CCDC_fiz", "database_code_depnum_ccdc_fiz")); } /** * Deposition numbers assigned by various journals to files * containing structural information archived by the Cambridge * Crystallographic Data Centre (CCDC). * @return StrColumn */ public StrColumn getCodeDepnumCCDCJournal() { return new DelegatingStrColumn(parentBlock.getAliasedColumn("database_code_depnum_CCDC_journal", "database_code_depnum_ccdc_journal")); } /** * Deposition numbers assigned by various journals to files * containing structural information archived by the Cambridge * Crystallographic Data Centre (CCDC). * @return StrColumn */ public StrColumn getDepnumCcdcJournal() { return new DelegatingStrColumn(parentBlock.getAliasedColumn("database_code_depnum_CCDC_journal", "database_code_depnum_ccdc_journal")); } /** * Code assigned by the Inorganic Crystal Structure Database. * @return StrColumn */ public StrColumn getCodeICSD() { return new DelegatingStrColumn(parentBlock.getAliasedColumn("database_code_ICSD", "database_code_icsd")); } /** * Code assigned by the Inorganic Crystal Structure Database. * @return StrColumn */ public StrColumn getIcsd() { return new DelegatingStrColumn(parentBlock.getAliasedColumn("database_code_ICSD", "database_code_icsd")); } /** * Code assigned in the Metals Data File. * @return StrColumn */ public StrColumn getCodeMDF() { return new DelegatingStrColumn(parentBlock.getAliasedColumn("database_code_MDF", "database_code_mdf")); } /** * Code assigned in the Metals Data File. * @return StrColumn */ public StrColumn getMdf() { return new DelegatingStrColumn(parentBlock.getAliasedColumn("database_code_MDF", "database_code_mdf")); } /** * Code assigned by the NBS (NIST) Crystal Data Database. * @return StrColumn */ public StrColumn getCodeNBS() { return new DelegatingStrColumn(parentBlock.getAliasedColumn("database_code_NBS", "database_code_nbs")); } /** * Code assigned by the NBS (NIST) Crystal Data Database. * @return StrColumn */ public StrColumn getNbs() { return new DelegatingStrColumn(parentBlock.getAliasedColumn("database_code_NBS", "database_code_nbs")); } /** * Code assigned by the Protein Data Bank. * @return StrColumn */ public StrColumn getCodePDB() { return new DelegatingStrColumn(parentBlock.getAliasedColumn("database_code_PDB", "database_code_pdb")); } /** * Code assigned by the Protein Data Bank. * @return StrColumn */ public StrColumn getPdb() { return new DelegatingStrColumn(parentBlock.getAliasedColumn("database_code_PDB", "database_code_pdb")); } /** * Code assigned in the Powder Diffraction File. * @return StrColumn */ public StrColumn getCodePDF() { return new DelegatingStrColumn(parentBlock.getAliasedColumn("database_code_PDF", "database_code_pdf")); } /** * Code assigned in the Powder Diffraction File. * @return StrColumn */ public StrColumn getPdf() { return new DelegatingStrColumn(parentBlock.getAliasedColumn("database_code_PDF", "database_code_pdf")); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/core/DatabaseCode.java000066400000000000000000000075401476632315300313060ustar00rootroot00000000000000package org.rcsb.cif.schema.core; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class DatabaseCode extends DelegatingCategory.DelegatingCifCoreCategory { private static final String NAME = "database_code"; public DatabaseCode(CifCoreBlock parentBlock) { super(NAME, parentBlock); } /** * Code assigned by the Bilbao Modulated Structures Database * (B-IncStrDB). * @return StrColumn */ public StrColumn getBincstrdb() { return new DelegatingStrColumn(parentBlock.getColumn("database_code_bincstrdb")); } /** * Code assigned by the Chemical Abstracts Service. * @return StrColumn */ public StrColumn getCas() { return new DelegatingStrColumn(parentBlock.getAliasedColumn("database_code_CAS", "database_code_cas")); } /** * Code assigned by the Crystallography Open Database (COD). * @return StrColumn */ public StrColumn getCod() { return new DelegatingStrColumn(parentBlock.getAliasedColumn("database_code_COD", "database_code_cod")); } /** * Code assigned by the Cambridge Structural Database. * @return StrColumn */ public StrColumn getCsd() { return new DelegatingStrColumn(parentBlock.getAliasedColumn("database_code_CSD", "database_code_csd")); } /** * Deposition numbers assigned by the Cambridge Crystallographic * Data Centre (CCDC) to files containing structural information * archived by the CCDC. * @return StrColumn */ public StrColumn getDepnumCcdcArchive() { return new DelegatingStrColumn(parentBlock.getAliasedColumn("database_code_depnum_CCDC_archive", "database_code_depnum_ccdc_archive")); } /** * Deposition numbers assigned by the Fachinformationszentrum * Karlsruhe (FIZ) to files containing structural information * archived by the Cambridge Crystallographic Data Centre (CCDC). * @return StrColumn */ public StrColumn getDepnumCcdcFiz() { return new DelegatingStrColumn(parentBlock.getAliasedColumn("database_code_depnum_CCDC_fiz", "database_code_depnum_ccdc_fiz")); } /** * Deposition numbers assigned by various journals to files * containing structural information archived by the Cambridge * Crystallographic Data Centre (CCDC). * @return StrColumn */ public StrColumn getDepnumCcdcJournal() { return new DelegatingStrColumn(parentBlock.getAliasedColumn("database_code_depnum_CCDC_journal", "database_code_depnum_ccdc_journal")); } /** * Code assigned by the Inorganic Crystal Structure Database. * @return StrColumn */ public StrColumn getIcsd() { return new DelegatingStrColumn(parentBlock.getAliasedColumn("database_code_ICSD", "database_code_icsd")); } /** * Code assigned in the Metals Data File. * @return StrColumn */ public StrColumn getMdf() { return new DelegatingStrColumn(parentBlock.getAliasedColumn("database_code_MDF", "database_code_mdf")); } /** * Code assigned by the NBS (NIST) Crystal Data Database. * @return StrColumn */ public StrColumn getNbs() { return new DelegatingStrColumn(parentBlock.getAliasedColumn("database_code_NBS", "database_code_nbs")); } /** * Code assigned by the Protein Data Bank. * @return StrColumn */ public StrColumn getPdb() { return new DelegatingStrColumn(parentBlock.getAliasedColumn("database_code_PDB", "database_code_pdb")); } /** * Code assigned in the Powder Diffraction File. * @return StrColumn */ public StrColumn getPdf() { return new DelegatingStrColumn(parentBlock.getAliasedColumn("database_code_PDF", "database_code_pdf")); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/core/DatabaseRelated.java000066400000000000000000000034041476632315300320070ustar00rootroot00000000000000package org.rcsb.cif.schema.core; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class DatabaseRelated extends DelegatingCategory.DelegatingCifCoreCategory { private static final String NAME = "database_related"; public DatabaseRelated(CifCoreBlock parentBlock) { super(NAME, parentBlock); } /** * An identifier for the database that contains the related dataset. * @return StrColumn */ public StrColumn getDatabaseId() { return new DelegatingStrColumn(parentBlock.getColumn("database_related_database_id")); } /** * The code used by the database referred to in * _database_related.database_id to identify the * related dataset. * @return StrColumn */ public StrColumn getEntryCode() { return new DelegatingStrColumn(parentBlock.getColumn("database_related_entry_code")); } /** * An identifier for this database reference. * @return StrColumn */ public StrColumn getId() { return new DelegatingStrColumn(parentBlock.getColumn("database_related_id")); } /** * The general relationship of the data in the data block * to the dataset referred to in the database. * @return StrColumn */ public StrColumn getRelation() { return new DelegatingStrColumn(parentBlock.getColumn("database_related_relation")); } /** * Information about the external dataset and relationship not encoded * elsewhere. * @return StrColumn */ public StrColumn getSpecialDetails() { return new DelegatingStrColumn(parentBlock.getColumn("database_related_special_details")); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/core/Diffrn.java000066400000000000000000000302311476632315300302100ustar00rootroot00000000000000package org.rcsb.cif.schema.core; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class Diffrn extends DelegatingCategory.DelegatingCifCoreCategory { private static final String NAME = "diffrn"; public Diffrn(CifCoreBlock parentBlock) { super(NAME, parentBlock); } /** * The gas or liquid environment of the crystal sample, if not air. * @return StrColumn */ public StrColumn getAmbientEnvironment() { return new DelegatingStrColumn(parentBlock.getColumn("diffrn_ambient_environment")); } /** * Mean hydrostatic pressure at which intensities were measured. * @return FloatColumn */ public FloatColumn getAmbientPressure() { return new DelegatingFloatColumn(parentBlock.getColumn("diffrn_ambient_pressure")); } /** * Mean hydrostatic pressure above which intensities were measured. * These items allow for a pressure range to be given. * _diffrn.ambient_pressure should be used in preference to this * item when possible. * @return FloatColumn */ public FloatColumn getAmbientPressureGt() { return new DelegatingFloatColumn(parentBlock.getColumn("diffrn_ambient_pressure_gt")); } /** * Mean hydrostatic pressure below which intensities were measured. * These items allow for a pressure range to be given. * _diffrn.ambient_pressure should be used in preference to this * item when possible. * @return FloatColumn */ public FloatColumn getAmbientPressureLt() { return new DelegatingFloatColumn(parentBlock.getColumn("diffrn_ambient_pressure_lt")); } /** * Identifier for the crystal from which diffraction data were * collected. This is a pointer to _exptl_crystal.id. * @return StrColumn */ public StrColumn getCrystalId() { return new DelegatingStrColumn(parentBlock.getColumn("diffrn_crystal_id")); } /** * The physical device used to support the crystal during data * collection. * @return StrColumn */ public StrColumn getCrystalSupport() { return new DelegatingStrColumn(parentBlock.getColumn("diffrn_crystal_support")); } /** * Remarks about how the crystal was treated prior to intensity measurement. * Particularly relevant when intensities were measured at low temperature. * @return StrColumn */ public StrColumn getCrystalTreatment() { return new DelegatingStrColumn(parentBlock.getColumn("diffrn_crystal_treatment")); } /** * Unique identifier for a diffraction data set collected under * particular diffraction conditions. * @return StrColumn */ public StrColumn getId() { return new DelegatingStrColumn(parentBlock.getColumn("diffrn_id")); } /** * Fraction of unique (symmetry-independent) reflections measured * out to _diffrn_reflns.theta_full. * @return FloatColumn */ public FloatColumn getMeasuredFractionThetaFull() { return new DelegatingFloatColumn(parentBlock.getColumn("diffrn_measured_fraction_theta_full")); } /** * Fraction of unique (symmetry-independent) reflections measured * out to _diffrn_reflns.theta_max. * @return FloatColumn */ public FloatColumn getMeasuredFractionThetaMax() { return new DelegatingFloatColumn(parentBlock.getColumn("diffrn_measured_fraction_theta_max")); } /** * Recorded diffraction point symmetry, systematic absences and possible * space group(s) or superspace group(s) compatible with these. * @return StrColumn */ public StrColumn getSymmetryDescription() { return new DelegatingStrColumn(parentBlock.getColumn("diffrn_symmetry_description")); } /** * Standard uncertainty of _diffrn.ambient_pressure. * @return FloatColumn */ public FloatColumn getAmbientPressureEsd() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("diffrn_ambient_pressure_esd", "diffrn_ambient_pressure_su")); } /** * Standard uncertainty of _diffrn.ambient_pressure. * @return FloatColumn */ public FloatColumn getAmbientPressureSu() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("diffrn_ambient_pressure_esd", "diffrn_ambient_pressure_su")); } /** * Mean temperature at which intensities were measured. * @return FloatColumn */ public FloatColumn getAmbientTemp() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("diffrn_ambient_temp", "diffrn_ambient_temperature")); } /** * Mean temperature at which intensities were measured. * @return FloatColumn */ public FloatColumn getAmbientTemperature() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("diffrn_ambient_temp", "diffrn_ambient_temperature")); } /** * Standard uncertainty of _diffrn.ambient_temperature. * @return FloatColumn */ public FloatColumn getAmbientTempEsd() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("diffrn_ambient_temp_esd", "diffrn_ambient_temperature_su")); } /** * Standard uncertainty of _diffrn.ambient_temperature. * @return FloatColumn */ public FloatColumn getAmbientTemperatureSu() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("diffrn_ambient_temp_esd", "diffrn_ambient_temperature_su")); } /** * A description of special aspects of temperature control during * data collection. * @return StrColumn */ public StrColumn getAmbientTempDetails() { return new DelegatingStrColumn(parentBlock.getAliasedColumn("diffrn_ambient_temp_details", "diffrn_ambient_temperature_details")); } /** * A description of special aspects of temperature control during * data collection. * @return StrColumn */ public StrColumn getAmbientTemperatureDetails() { return new DelegatingStrColumn(parentBlock.getAliasedColumn("diffrn_ambient_temp_details", "diffrn_ambient_temperature_details")); } /** * Mean temperature above which intensities were measured. * These items allow for a temperature range to be given. * _diffrn.ambient_temperature should be used in preference to * this item when possible. * @return FloatColumn */ public FloatColumn getAmbientTempGt() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("diffrn_ambient_temp_gt", "diffrn_ambient_temperature_gt")); } /** * Mean temperature above which intensities were measured. * These items allow for a temperature range to be given. * _diffrn.ambient_temperature should be used in preference to * this item when possible. * @return FloatColumn */ public FloatColumn getAmbientTemperatureGt() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("diffrn_ambient_temp_gt", "diffrn_ambient_temperature_gt")); } /** * Mean temperature below which intensities were measured. * These items allow for a temperature range to be given. * _diffrn.ambient_temperature should be used in preference to * this item when possible. * @return FloatColumn */ public FloatColumn getAmbientTempLt() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("diffrn_ambient_temp_lt", "diffrn_ambient_temperature_lt")); } /** * Mean temperature below which intensities were measured. * These items allow for a temperature range to be given. * _diffrn.ambient_temperature should be used in preference to * this item when possible. * @return FloatColumn */ public FloatColumn getAmbientTemperatureLt() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("diffrn_ambient_temp_lt", "diffrn_ambient_temperature_lt")); } /** * Special details of the diffraction measurement process. Should include * information about source instability, crystal motion, degradation, etc. * @return StrColumn */ public StrColumn getDetails() { return new DelegatingStrColumn(parentBlock.getAliasedColumn("diffrn_details", "diffrn_special_details")); } /** * Special details of the diffraction measurement process. Should include * information about source instability, crystal motion, degradation, etc. * @return StrColumn */ public StrColumn getSpecialDetails() { return new DelegatingStrColumn(parentBlock.getAliasedColumn("diffrn_details", "diffrn_special_details")); } /** * Description of special aspects of the diffraction measurement. * @return StrColumn */ public StrColumn getMeasurementDetails() { return new DelegatingStrColumn(parentBlock.getColumn("diffrn_measurement_details")); } /** * Type of goniometer device used to mount and orient the specimen. * @return StrColumn */ public StrColumn getMeasurementDeviceClass() { return new DelegatingStrColumn(parentBlock.getAliasedColumn("diffrn_measurement_device_class", "diffrn_measurement_device")); } /** * Type of goniometer device used to mount and orient the specimen. * @return StrColumn */ public StrColumn getDevice() { return new DelegatingStrColumn(parentBlock.getAliasedColumn("diffrn_measurement_device_class", "diffrn_measurement_device")); } /** * Type of goniometer device used to mount and orient the specimen. * @return StrColumn */ public StrColumn getDeviceClass() { return new DelegatingStrColumn(parentBlock.getAliasedColumn("diffrn_measurement_device_class", "diffrn_measurement_device")); } /** * Details of the goniometer device used in the diffraction experiment. * @return StrColumn */ public StrColumn getMeasurementDeviceDetails() { return new DelegatingStrColumn(parentBlock.getColumn("diffrn_measurement_device_details")); } /** * Details of the goniometer device used in the diffraction experiment. * @return StrColumn */ public StrColumn getDeviceDetails() { return new DelegatingStrColumn(parentBlock.getColumn("diffrn_measurement_device_details")); } /** * The make, model or name of the goniometer device used. * @return StrColumn */ public StrColumn getMeasurementDeviceMake() { return new DelegatingStrColumn(parentBlock.getAliasedColumn("diffrn_measurement_device_make", "diffrn_measurement_device_type")); } /** * The make, model or name of the goniometer device used. * @return StrColumn */ public StrColumn getDeviceType() { return new DelegatingStrColumn(parentBlock.getAliasedColumn("diffrn_measurement_device_make", "diffrn_measurement_device_type")); } /** * The make, model or name of the goniometer device used. * @return StrColumn */ public StrColumn getDeviceMake() { return new DelegatingStrColumn(parentBlock.getAliasedColumn("diffrn_measurement_device_make", "diffrn_measurement_device_type")); } /** * Description of scan method used to measure diffraction intensities. * @return StrColumn */ public StrColumn getMeasurementMethod() { return new DelegatingStrColumn(parentBlock.getColumn("diffrn_measurement_method")); } /** * Description of scan method used to measure diffraction intensities. * @return StrColumn */ public StrColumn getMethod() { return new DelegatingStrColumn(parentBlock.getColumn("diffrn_measurement_method")); } /** * Mounting method for the crystal specimen during data collection. * @return StrColumn */ public StrColumn getMeasurementSpecimenSupport() { return new DelegatingStrColumn(parentBlock.getColumn("diffrn_measurement_specimen_support")); } /** * Mounting method for the crystal specimen during data collection. * @return StrColumn */ public StrColumn getSpecimenSupport() { return new DelegatingStrColumn(parentBlock.getColumn("diffrn_measurement_specimen_support")); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/core/DiffrnAttenuator.java000066400000000000000000000024611476632315300322630ustar00rootroot00000000000000package org.rcsb.cif.schema.core; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class DiffrnAttenuator extends DelegatingCategory.DelegatingCifCoreCategory { private static final String NAME = "diffrn_attenuator"; public DiffrnAttenuator(CifCoreBlock parentBlock) { super(NAME, parentBlock); } /** * Code identifying a particular attenuator setting; referenced by the * _diffrn_refln.attenuator_code which is stored with the intensities. * @return StrColumn */ public StrColumn getCode() { return new DelegatingStrColumn(parentBlock.getColumn("diffrn_attenuator_code")); } /** * Description of the material from which the attenuator is made. * @return StrColumn */ public StrColumn getMaterial() { return new DelegatingStrColumn(parentBlock.getColumn("diffrn_attenuator_material")); } /** * The scale factor applied to a measured intensity if it is reduced by * an attenuator identified by _diffrn_attenuator.code. * @return FloatColumn */ public FloatColumn getScale() { return new DelegatingFloatColumn(parentBlock.getColumn("diffrn_attenuator_scale")); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/core/DiffrnDetector.java000066400000000000000000000044461476632315300317130ustar00rootroot00000000000000package org.rcsb.cif.schema.core; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class DiffrnDetector extends DelegatingCategory.DelegatingCifCoreCategory { private static final String NAME = "diffrn_detector"; public DiffrnDetector(CifCoreBlock parentBlock) { super(NAME, parentBlock); } /** * The resolution limit of an area diffraction radiation detector. * @return FloatColumn */ public FloatColumn getAreaResolMean() { return new DelegatingFloatColumn(parentBlock.getColumn("diffrn_detector_area_resol_mean")); } /** * Description of special aspects of the radiation detector. * @return StrColumn */ public StrColumn getDetails() { return new DelegatingStrColumn(parentBlock.getColumn("diffrn_detector_details")); } /** * Description of the type of diffraction radiation detector. * @return StrColumn */ public StrColumn getDetector() { return new DelegatingStrColumn(parentBlock.getAliasedColumn("diffrn_detector_detector", "diffrn_detector_description")); } /** * Description of the type of diffraction radiation detector. * @return StrColumn */ public StrColumn getDescription() { return new DelegatingStrColumn(parentBlock.getAliasedColumn("diffrn_detector_detector", "diffrn_detector_description")); } /** * The maximum time between two detector signals that cannot be resolved. * @return FloatColumn */ public FloatColumn getDtime() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("diffrn_radiation_detector_dtime", "diffrn_detector_dtime")); } /** * The make, model or name of the diffraction radiation detector. * @return StrColumn */ public StrColumn getType() { return new DelegatingStrColumn(parentBlock.getAliasedColumn("diffrn_detector_type", "diffrn_detector_make")); } /** * The make, model or name of the diffraction radiation detector. * @return StrColumn */ public StrColumn getMake() { return new DelegatingStrColumn(parentBlock.getAliasedColumn("diffrn_detector_type", "diffrn_detector_make")); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/core/DiffrnMeasurement.java000066400000000000000000000063271476632315300324270ustar00rootroot00000000000000package org.rcsb.cif.schema.core; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class DiffrnMeasurement extends DelegatingCategory.DelegatingCifCoreCategory { private static final String NAME = "diffrn_measurement"; public DiffrnMeasurement(CifCoreBlock parentBlock) { super(NAME, parentBlock); } /** * The way in which the sample is attached to the sample holder, * including the type of adhesive material used if relevant. The sample * holder is usually wholly outside the beam, whereas the attachment * method may cause non-sample material to be illuminated. If the * attachment method is not included in the list below, 'other' should be * chosen and details provided in _diffrn_measurement.specimen_support. * @return StrColumn */ public StrColumn getSpecimenAttachmentType() { return new DelegatingStrColumn(parentBlock.getColumn("diffrn_measurement_specimen_attachment_type")); } /** * Description of special aspects of the diffraction measurement. * @return StrColumn */ public StrColumn getDetails() { return new DelegatingStrColumn(parentBlock.getColumn("diffrn_measurement_details")); } /** * Type of goniometer device used to mount and orient the specimen. * @return StrColumn */ public StrColumn getDevice() { return new DelegatingStrColumn(parentBlock.getAliasedColumn("diffrn_measurement_device_class", "diffrn_measurement_device")); } /** * Type of goniometer device used to mount and orient the specimen. * @return StrColumn */ public StrColumn getDeviceClass() { return new DelegatingStrColumn(parentBlock.getAliasedColumn("diffrn_measurement_device_class", "diffrn_measurement_device")); } /** * Details of the goniometer device used in the diffraction experiment. * @return StrColumn */ public StrColumn getDeviceDetails() { return new DelegatingStrColumn(parentBlock.getColumn("diffrn_measurement_device_details")); } /** * The make, model or name of the goniometer device used. * @return StrColumn */ public StrColumn getDeviceType() { return new DelegatingStrColumn(parentBlock.getAliasedColumn("diffrn_measurement_device_make", "diffrn_measurement_device_type")); } /** * The make, model or name of the goniometer device used. * @return StrColumn */ public StrColumn getDeviceMake() { return new DelegatingStrColumn(parentBlock.getAliasedColumn("diffrn_measurement_device_make", "diffrn_measurement_device_type")); } /** * Description of scan method used to measure diffraction intensities. * @return StrColumn */ public StrColumn getMethod() { return new DelegatingStrColumn(parentBlock.getColumn("diffrn_measurement_method")); } /** * Mounting method for the crystal specimen during data collection. * @return StrColumn */ public StrColumn getSpecimenSupport() { return new DelegatingStrColumn(parentBlock.getColumn("diffrn_measurement_specimen_support")); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/core/DiffrnOrientMatrix.java000066400000000000000000000170711476632315300325650ustar00rootroot00000000000000package org.rcsb.cif.schema.core; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class DiffrnOrientMatrix extends DelegatingCategory.DelegatingCifCoreCategory { private static final String NAME = "diffrn_orient_matrix"; public DiffrnOrientMatrix(CifCoreBlock parentBlock) { super(NAME, parentBlock); } /** * Description of orientation matrix and how it should be applied to define * the orientation of the crystal with respect to the diffractometer axes. * @return StrColumn */ public StrColumn getType() { return new DelegatingStrColumn(parentBlock.getColumn("diffrn_orient_matrix_type")); } /** * The 3x3 matrix specifying the orientation of the crystal with * respect to the diffractometer axes. * @return FloatColumn */ public FloatColumn getUbij() { return new DelegatingFloatColumn(parentBlock.getColumn("diffrn_orient_matrix_ubij")); } /** * The set of data items which specify the elements of the matrix of * the orientation of the crystal axes to the diffractometer goniometer. * @return FloatColumn */ public FloatColumn getUB11() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("diffrn_orient_matrix_UB[1][1]", "diffrn_orient_matrix_ub_11")); } /** * The set of data items which specify the elements of the matrix of * the orientation of the crystal axes to the diffractometer goniometer. * @return FloatColumn */ public FloatColumn getUb11() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("diffrn_orient_matrix_UB[1][1]", "diffrn_orient_matrix_ub_11")); } /** * The set of data items which specify the elements of the matrix of * the orientation of the crystal axes to the diffractometer goniometer. * @return FloatColumn */ public FloatColumn getUB12() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("diffrn_orient_matrix_UB[1][2]", "diffrn_orient_matrix_ub_12")); } /** * The set of data items which specify the elements of the matrix of * the orientation of the crystal axes to the diffractometer goniometer. * @return FloatColumn */ public FloatColumn getUb12() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("diffrn_orient_matrix_UB[1][2]", "diffrn_orient_matrix_ub_12")); } /** * The set of data items which specify the elements of the matrix of * the orientation of the crystal axes to the diffractometer goniometer. * @return FloatColumn */ public FloatColumn getUB13() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("diffrn_orient_matrix_UB[1][3]", "diffrn_orient_matrix_ub_13")); } /** * The set of data items which specify the elements of the matrix of * the orientation of the crystal axes to the diffractometer goniometer. * @return FloatColumn */ public FloatColumn getUb13() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("diffrn_orient_matrix_UB[1][3]", "diffrn_orient_matrix_ub_13")); } /** * The set of data items which specify the elements of the matrix of * the orientation of the crystal axes to the diffractometer goniometer. * @return FloatColumn */ public FloatColumn getUB21() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("diffrn_orient_matrix_UB[2][1]", "diffrn_orient_matrix_ub_21")); } /** * The set of data items which specify the elements of the matrix of * the orientation of the crystal axes to the diffractometer goniometer. * @return FloatColumn */ public FloatColumn getUb21() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("diffrn_orient_matrix_UB[2][1]", "diffrn_orient_matrix_ub_21")); } /** * The set of data items which specify the elements of the matrix of * the orientation of the crystal axes to the diffractometer goniometer. * @return FloatColumn */ public FloatColumn getUB22() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("diffrn_orient_matrix_UB[2][2]", "diffrn_orient_matrix_ub_22")); } /** * The set of data items which specify the elements of the matrix of * the orientation of the crystal axes to the diffractometer goniometer. * @return FloatColumn */ public FloatColumn getUb22() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("diffrn_orient_matrix_UB[2][2]", "diffrn_orient_matrix_ub_22")); } /** * The set of data items which specify the elements of the matrix of * the orientation of the crystal axes to the diffractometer goniometer. * @return FloatColumn */ public FloatColumn getUB23() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("diffrn_orient_matrix_UB[2][3]", "diffrn_orient_matrix_ub_23")); } /** * The set of data items which specify the elements of the matrix of * the orientation of the crystal axes to the diffractometer goniometer. * @return FloatColumn */ public FloatColumn getUb23() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("diffrn_orient_matrix_UB[2][3]", "diffrn_orient_matrix_ub_23")); } /** * The set of data items which specify the elements of the matrix of * the orientation of the crystal axes to the diffractometer goniometer. * @return FloatColumn */ public FloatColumn getUB31() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("diffrn_orient_matrix_UB[3][1]", "diffrn_orient_matrix_ub_31")); } /** * The set of data items which specify the elements of the matrix of * the orientation of the crystal axes to the diffractometer goniometer. * @return FloatColumn */ public FloatColumn getUb31() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("diffrn_orient_matrix_UB[3][1]", "diffrn_orient_matrix_ub_31")); } /** * The set of data items which specify the elements of the matrix of * the orientation of the crystal axes to the diffractometer goniometer. * @return FloatColumn */ public FloatColumn getUB32() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("diffrn_orient_matrix_UB[3][2]", "diffrn_orient_matrix_ub_32")); } /** * The set of data items which specify the elements of the matrix of * the orientation of the crystal axes to the diffractometer goniometer. * @return FloatColumn */ public FloatColumn getUb32() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("diffrn_orient_matrix_UB[3][2]", "diffrn_orient_matrix_ub_32")); } /** * The set of data items which specify the elements of the matrix of * the orientation of the crystal axes to the diffractometer goniometer. * @return FloatColumn */ public FloatColumn getUB33() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("diffrn_orient_matrix_UB[3][3]", "diffrn_orient_matrix_ub_33")); } /** * The set of data items which specify the elements of the matrix of * the orientation of the crystal axes to the diffractometer goniometer. * @return FloatColumn */ public FloatColumn getUb33() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("diffrn_orient_matrix_UB[3][3]", "diffrn_orient_matrix_ub_33")); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/core/DiffrnOrientRefln.java000066400000000000000000000115141476632315300323630ustar00rootroot00000000000000package org.rcsb.cif.schema.core; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class DiffrnOrientRefln extends DelegatingCategory.DelegatingCifCoreCategory { private static final String NAME = "diffrn_orient_refln"; public DiffrnOrientRefln(CifCoreBlock parentBlock) { super(NAME, parentBlock); } /** * Diffractometer angle of a reflection measured at the centre of the * diffraction peak and used to determine _diffrn_orient_matrix.UBIJ. * @return FloatColumn */ public FloatColumn getAngleChi() { return new DelegatingFloatColumn(parentBlock.getColumn("diffrn_orient_refln_angle_chi")); } /** * Standard uncertainty of _diffrn_orient_refln.angle_chi. * @return FloatColumn */ public FloatColumn getAngleChiSu() { return new DelegatingFloatColumn(parentBlock.getColumn("diffrn_orient_refln_angle_chi_su")); } /** * Diffractometer angle of a reflection measured at the centre of the * diffraction peak and used to determine _diffrn_orient_matrix.UBIJ. * @return FloatColumn */ public FloatColumn getAngleKappa() { return new DelegatingFloatColumn(parentBlock.getColumn("diffrn_orient_refln_angle_kappa")); } /** * Standard uncertainty of _diffrn_orient_refln.angle_kappa. * @return FloatColumn */ public FloatColumn getAngleKappaSu() { return new DelegatingFloatColumn(parentBlock.getColumn("diffrn_orient_refln_angle_kappa_su")); } /** * Diffractometer angle of a reflection measured at the centre of the * diffraction peak and used to determine _diffrn_orient_matrix.UBIJ. * @return FloatColumn */ public FloatColumn getAngleOmega() { return new DelegatingFloatColumn(parentBlock.getColumn("diffrn_orient_refln_angle_omega")); } /** * Standard uncertainty of _diffrn_orient_refln.angle_omega. * @return FloatColumn */ public FloatColumn getAngleOmegaSu() { return new DelegatingFloatColumn(parentBlock.getColumn("diffrn_orient_refln_angle_omega_su")); } /** * Diffractometer angle of a reflection measured at the centre of the * diffraction peak and used to determine _diffrn_orient_matrix.UBIJ. * @return FloatColumn */ public FloatColumn getAnglePhi() { return new DelegatingFloatColumn(parentBlock.getColumn("diffrn_orient_refln_angle_phi")); } /** * Standard uncertainty of _diffrn_orient_refln.angle_phi. * @return FloatColumn */ public FloatColumn getAnglePhiSu() { return new DelegatingFloatColumn(parentBlock.getColumn("diffrn_orient_refln_angle_phi_su")); } /** * Diffractometer angle of a reflection measured at the centre of the * diffraction peak and used to determine _diffrn_orient_matrix.UBIJ. * @return FloatColumn */ public FloatColumn getAnglePsi() { return new DelegatingFloatColumn(parentBlock.getColumn("diffrn_orient_refln_angle_psi")); } /** * Standard uncertainty of _diffrn_orient_refln.angle_psi. * @return FloatColumn */ public FloatColumn getAnglePsiSu() { return new DelegatingFloatColumn(parentBlock.getColumn("diffrn_orient_refln_angle_psi_su")); } /** * Diffractometer angle of a reflection measured at the centre of the * diffraction peak and used to determine _diffrn_orient_matrix.UBIJ. * @return FloatColumn */ public FloatColumn getAngleTheta() { return new DelegatingFloatColumn(parentBlock.getColumn("diffrn_orient_refln_angle_theta")); } /** * Standard uncertainty of _diffrn_orient_refln.angle_theta. * @return FloatColumn */ public FloatColumn getAngleThetaSu() { return new DelegatingFloatColumn(parentBlock.getColumn("diffrn_orient_refln_angle_theta_su")); } /** * Miller indices of a reflection used to define the orientation matrix. * @return IntColumn */ public IntColumn getHkl() { return new DelegatingIntColumn(parentBlock.getColumn("diffrn_orient_refln_hkl")); } /** * The index of a reciprocal space vector. * @return IntColumn */ public IntColumn getIndexH() { return new DelegatingIntColumn(parentBlock.getColumn("diffrn_orient_refln_index_h")); } /** * The index of a reciprocal space vector. * @return IntColumn */ public IntColumn getIndexK() { return new DelegatingIntColumn(parentBlock.getColumn("diffrn_orient_refln_index_k")); } /** * The index of a reciprocal space vector. * @return IntColumn */ public IntColumn getIndexL() { return new DelegatingIntColumn(parentBlock.getColumn("diffrn_orient_refln_index_l")); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/core/DiffrnRadiation.java000066400000000000000000000131421476632315300320450ustar00rootroot00000000000000package org.rcsb.cif.schema.core; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class DiffrnRadiation extends DelegatingCategory.DelegatingCifCoreCategory { private static final String NAME = "diffrn_radiation"; public DiffrnRadiation(CifCoreBlock parentBlock) { super(NAME, parentBlock); } /** * Description of the collimation or focusing applied to the radiation. * @return StrColumn */ public StrColumn getCollimation() { return new DelegatingStrColumn(parentBlock.getColumn("diffrn_radiation_collimation")); } /** * Absorption edge of the radiation filter used. * @return FloatColumn */ public FloatColumn getFilterEdge() { return new DelegatingFloatColumn(parentBlock.getColumn("diffrn_radiation_filter_edge")); } /** * Half-width of the incident beam perpendicular to the diffraction plane. * @return FloatColumn */ public FloatColumn getInhomogeneity() { return new DelegatingFloatColumn(parentBlock.getColumn("diffrn_radiation_inhomogeneity")); } /** * Description of the method used to obtain monochromatic radiation. * If a monochromator crystal is used the material and the indices of * the Bragg reflection are specified. * @return StrColumn */ public StrColumn getMonochromator() { return new DelegatingStrColumn(parentBlock.getColumn("diffrn_radiation_monochromator")); } /** * The angle, as viewed from the specimen, between the perpendicular * component of the polarisation and the diffraction plane. * @return FloatColumn */ public FloatColumn getPolarisnNorm() { return new DelegatingFloatColumn(parentBlock.getColumn("diffrn_radiation_polarisn_norm")); } /** * Polarisation ratio of the diffraction beam incident on the crystal. * It is the ratio of the perpendicularly polarised to the parallel * polarised component of the radiation. The perpendicular component * forms an angle of _diffrn_radiation.polarisn_norm to the normal to * the diffraction plane of the sample (i.e. the plane containing the * incident and reflected beams). * @return FloatColumn */ public FloatColumn getPolarisnRatio() { return new DelegatingFloatColumn(parentBlock.getColumn("diffrn_radiation_polarisn_ratio")); } /** * Enumerated code for the nature of radiation used (i.e. name of * subatomic particle or region of the electromagnetic spectrum). * @return StrColumn */ public StrColumn getProbe() { return new DelegatingStrColumn(parentBlock.getColumn("diffrn_radiation_probe")); } /** * DEPRECATED. Use _diffrn_radiation_wavelength.type. Details of the * radiation source or energy spectrum. * @return StrColumn */ public StrColumn getType() { return new DelegatingStrColumn(parentBlock.getColumn("diffrn_radiation_type")); } /** * DEPRECATED. Use _diffrn_radiation_wavelength.xray_symbol. IUPAC * symbol for the X-ray wavelength for probe radiation. * @return StrColumn */ public StrColumn getXraySymbol() { return new DelegatingStrColumn(parentBlock.getColumn("diffrn_radiation_xray_symbol")); } /** * The maximum time between two detector signals that cannot be resolved. * @return FloatColumn */ public FloatColumn getDetectorDtime() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("diffrn_radiation_detector_dtime", "diffrn_detector_dtime")); } /** * Information about the determination of the radiation * diffrn_radiation_wavelength that is not conveyed completely by an * enumerated value of _diffrn_radiation_wavelength.determination. * @return StrColumn */ public StrColumn getWavelengthDetails() { return new DelegatingStrColumn(parentBlock.getColumn("diffrn_radiation_wavelength_details")); } /** * Information about the determination of the radiation * diffrn_radiation_wavelength that is not conveyed completely by an * enumerated value of _diffrn_radiation_wavelength.determination. * @return StrColumn */ public StrColumn getDetails() { return new DelegatingStrColumn(parentBlock.getColumn("diffrn_radiation_wavelength_details")); } /** * Method by which the radiation wavelength was determined. * @return StrColumn */ public StrColumn getWavelengthDetermination() { return new DelegatingStrColumn(parentBlock.getColumn("diffrn_radiation_wavelength_determination")); } /** * Method by which the radiation wavelength was determined. * @return StrColumn */ public StrColumn getDetermination() { return new DelegatingStrColumn(parentBlock.getColumn("diffrn_radiation_wavelength_determination")); } /** * Code identifying the radiation used in the diffraction measurements. * This is linked to _diffrn_refln.wavelength_id and _refln.wavelength_id * @return StrColumn */ public StrColumn getWavelengthId() { return new DelegatingStrColumn(parentBlock.getColumn("diffrn_radiation_wavelength_id")); } /** * Code identifying the radiation used in the diffraction measurements. * This is linked to _diffrn_refln.wavelength_id and _refln.wavelength_id * @return StrColumn */ public StrColumn getId() { return new DelegatingStrColumn(parentBlock.getColumn("diffrn_radiation_wavelength_id")); } }DiffrnRadiationWavelength.java000066400000000000000000000065761476632315300340300ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/corepackage org.rcsb.cif.schema.core; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class DiffrnRadiationWavelength extends DelegatingCategory.DelegatingCifCoreCategory { private static final String NAME = "diffrn_radiation_wavelength"; public DiffrnRadiationWavelength(CifCoreBlock parentBlock) { super(NAME, parentBlock); } /** * Details of the radiation source or energy spectrum. * @return StrColumn */ public StrColumn getType() { return new DelegatingStrColumn(parentBlock.getColumn("diffrn_radiation_wavelength_type")); } /** * Relative intensity of a radiation used in the diffraction measurements. * @return FloatColumn */ public FloatColumn getWt() { return new DelegatingFloatColumn(parentBlock.getColumn("diffrn_radiation_wavelength_wt")); } /** * IUPAC symbol for the X-ray wavelength for probe radiation. * @return StrColumn */ public StrColumn getXraySymbol() { return new DelegatingStrColumn(parentBlock.getColumn("diffrn_radiation_wavelength_xray_symbol")); } /** * Information about the determination of the radiation * diffrn_radiation_wavelength that is not conveyed completely by an * enumerated value of _diffrn_radiation_wavelength.determination. * @return StrColumn */ public StrColumn getDetails() { return new DelegatingStrColumn(parentBlock.getColumn("diffrn_radiation_wavelength_details")); } /** * Method by which the radiation wavelength was determined. * @return StrColumn */ public StrColumn getDetermination() { return new DelegatingStrColumn(parentBlock.getColumn("diffrn_radiation_wavelength_determination")); } /** * Code identifying the radiation used in the diffraction measurements. * This is linked to _diffrn_refln.wavelength_id and _refln.wavelength_id * @return StrColumn */ public StrColumn getId() { return new DelegatingStrColumn(parentBlock.getColumn("diffrn_radiation_wavelength_id")); } /** * Wavelength of radiation used in diffraction measurements. * @return FloatColumn */ public FloatColumn getWavelength() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("diffrn_radiation_wavelength_wavelength", "diffrn_radiation_wavelength_value")); } /** * Wavelength of radiation used in diffraction measurements. * @return FloatColumn */ public FloatColumn getValue() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("diffrn_radiation_wavelength_wavelength", "diffrn_radiation_wavelength_value")); } /** * Standard uncertainty of _diffrn_radiation_wavelength.value. * @return FloatColumn */ public FloatColumn getWavelengthSu() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("diffrn_radiation_wavelength_wavelength_su", "diffrn_radiation_wavelength_value_su")); } /** * Standard uncertainty of _diffrn_radiation_wavelength.value. * @return FloatColumn */ public FloatColumn getValueSu() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("diffrn_radiation_wavelength_wavelength_su", "diffrn_radiation_wavelength_value_su")); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/core/DiffrnRefln.java000066400000000000000000000410071476632315300312020ustar00rootroot00000000000000package org.rcsb.cif.schema.core; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class DiffrnRefln extends DelegatingCategory.DelegatingCifCoreCategory { private static final String NAME = "diffrn_refln"; public DiffrnRefln(CifCoreBlock parentBlock) { super(NAME, parentBlock); } /** * Diffractometer angle at which the intensity is measured. This was * calculated from the specified orientation matrix and the original * measured cell dimensions before any subsequent transformations. * @return FloatColumn */ public FloatColumn getAngleChi() { return new DelegatingFloatColumn(parentBlock.getColumn("diffrn_refln_angle_chi")); } /** * Diffractometer angle at which the intensity is measured. This was * calculated from the specified orientation matrix and the original * measured cell dimensions before any subsequent transformations. * @return FloatColumn */ public FloatColumn getAngleKappa() { return new DelegatingFloatColumn(parentBlock.getColumn("diffrn_refln_angle_kappa")); } /** * Diffractometer angle at which the intensity is measured. This was * calculated from the specified orientation matrix and the original * measured cell dimensions before any subsequent transformations. * @return FloatColumn */ public FloatColumn getAngleOmega() { return new DelegatingFloatColumn(parentBlock.getColumn("diffrn_refln_angle_omega")); } /** * Diffractometer angle at which the intensity is measured. This was * calculated from the specified orientation matrix and the original * measured cell dimensions before any subsequent transformations. * @return FloatColumn */ public FloatColumn getAnglePhi() { return new DelegatingFloatColumn(parentBlock.getColumn("diffrn_refln_angle_phi")); } /** * Diffractometer angle at which the intensity is measured. This was * calculated from the specified orientation matrix and the original * measured cell dimensions before any subsequent transformations. * @return FloatColumn */ public FloatColumn getAnglePsi() { return new DelegatingFloatColumn(parentBlock.getColumn("diffrn_refln_angle_psi")); } /** * Diffractometer angle at which the intensity is measured. This was * calculated from the specified orientation matrix and the original * measured cell dimensions before any subsequent transformations. * @return FloatColumn */ public FloatColumn getAngleTheta() { return new DelegatingFloatColumn(parentBlock.getColumn("diffrn_refln_angle_theta")); } /** * Code identifying any attenuator setting for this reflection. * @return StrColumn */ public StrColumn getAttenuatorCode() { return new DelegatingStrColumn(parentBlock.getColumn("diffrn_refln_attenuator_code")); } /** * Code for reflection class, if assigned. e.g. modulated structures * @return StrColumn */ public StrColumn getClassCode() { return new DelegatingStrColumn(parentBlock.getColumn("diffrn_refln_class_code")); } /** * The measured background scattering on one side of a diffraction * peak when measuring using a point detector. * * Note that counts-per-second values should be converted to * total counts. * * Standard uncertainties should not be quoted for these values. * If the standard uncertainties differ from the square root of * the number of counts, _diffrn_refln.intensity_* should be used. * @return IntColumn */ public IntColumn getCountsBg1() { return new DelegatingIntColumn(parentBlock.getColumn("diffrn_refln_counts_bg_1")); } /** * The measured background counts on the other side of the * peak to the measurement of _diffrn_refln.counts_bg_1 * when measuring using a point detector. * * Note that counts-per-second values should be converted to * total counts. * * Standard uncertainties should not be quoted for these values. * If the standard uncertainties differ from the square root of * the number of counts, _diffrn_refln.intensity_* should be used. * @return IntColumn */ public IntColumn getCountsBg2() { return new DelegatingIntColumn(parentBlock.getColumn("diffrn_refln_counts_bg_2")); } /** * Counts measured in the reflection peak after background * subtraction. If background and peak counts were collected * for different times, the background counts must be scaled to * the peak counts prior to subtraction. * * Note that counts-per-second values should be converted to * total counts. * * The value for this data item must be derived from count values. * If not, _diffrn_refln.intensity_* should be used. * @return FloatColumn */ public FloatColumn getCountsNet() { return new DelegatingFloatColumn(parentBlock.getColumn("diffrn_refln_counts_net")); } /** * Standard uncertainty of _diffrn_refln.counts_net. * @return FloatColumn */ public FloatColumn getCountsNetSu() { return new DelegatingFloatColumn(parentBlock.getColumn("diffrn_refln_counts_net_su")); } /** * Counts measured in the reflection peak before background * subtraction. That is, the region of interest consists of * only the diffraction peak. * * Note that counts-per-second values should be converted to * total counts. * * Standard uncertainties should not be quoted for these values. * If the standard uncertainties differ from the square root of * the number of counts, _diffrn_refln.intensity_* should be used. * @return IntColumn */ public IntColumn getCountsPeak() { return new DelegatingIntColumn(parentBlock.getColumn("diffrn_refln_counts_peak")); } /** * Counts measured in the total reflection including background * and peak regions. That is, the region of interest consists of the * diffraction peak and an area of background immediately surrounding * the peak of interest. * * Note that counts-per-second values should be converted to * total counts. * * Standard uncertainties should not be quoted for these values. * If the standard uncertainties differ from the square root of * the number of counts, _diffrn_refln.intensity_* should be used. * @return IntColumn */ public IntColumn getCountsTotal() { return new DelegatingIntColumn(parentBlock.getColumn("diffrn_refln_counts_total")); } /** * Total slit aperture angle in the diffraction plane. * @return FloatColumn */ public FloatColumn getDetectSlitHoriz() { return new DelegatingFloatColumn(parentBlock.getColumn("diffrn_refln_detect_slit_horiz")); } /** * Total slit aperture angle perpendicular to the diffraction plane. * @return FloatColumn */ public FloatColumn getDetectSlitVert() { return new DelegatingFloatColumn(parentBlock.getColumn("diffrn_refln_detect_slit_vert")); } /** * Elapsed time from the start to the end of the intensity measurement. * @return FloatColumn */ public FloatColumn getElapsedTime() { return new DelegatingFloatColumn(parentBlock.getColumn("diffrn_refln_elapsed_time")); } /** * Miller indices of a measured reflection. These need not match the * _refln.hkl values if a transformation of the original measured * cell has taken place. * @return IntColumn */ public IntColumn getHkl() { return new DelegatingIntColumn(parentBlock.getColumn("diffrn_refln_hkl")); } /** * _diffrn_refln.id must uniquely identify the reflection. * * Note that this item need not be a number; it can be any unique * identifier. * @return StrColumn */ public StrColumn getId() { return new DelegatingStrColumn(parentBlock.getColumn("diffrn_refln_id")); } /** * The index of a reciprocal space vector. * @return IntColumn */ public IntColumn getIndexH() { return new DelegatingIntColumn(parentBlock.getColumn("diffrn_refln_index_h")); } /** * The index of a reciprocal space vector. * @return IntColumn */ public IntColumn getIndexK() { return new DelegatingIntColumn(parentBlock.getColumn("diffrn_refln_index_k")); } /** * The index of a reciprocal space vector. * @return IntColumn */ public IntColumn getIndexL() { return new DelegatingIntColumn(parentBlock.getColumn("diffrn_refln_index_l")); } /** * The measured background intensity on one side of a diffraction * peak when measuring using a point detector. * * Use these entries for measurements where intensity values are not * counts (use _diffrn_refln.counts_* for event-counting measurements * where the standard uncertainty is estimated as the square root of * the number of counts). * @return FloatColumn */ public FloatColumn getIntensityBg1() { return new DelegatingFloatColumn(parentBlock.getColumn("diffrn_refln_intensity_bg_1")); } /** * Standard uncertainty of _diffrn_refln.intensity_bg_1. * @return FloatColumn */ public FloatColumn getIntensityBg1Su() { return new DelegatingFloatColumn(parentBlock.getColumn("diffrn_refln_intensity_bg_1_su")); } /** * The measured background counts on the other side of the * peak to the measurement of _diffrn_refln.intensity_bg_1 * when measuring using a point detector. * * Use these entries for measurements where intensity values are not * counts (use _diffrn_refln.counts_* for event-counting measurements * where the standard uncertainty is estimated as the square root of * the number of counts). * @return FloatColumn */ public FloatColumn getIntensityBg2() { return new DelegatingFloatColumn(parentBlock.getColumn("diffrn_refln_intensity_bg_2")); } /** * Standard uncertainty of _diffrn_refln.intensity_bg_2. * @return FloatColumn */ public FloatColumn getIntensityBg2Su() { return new DelegatingFloatColumn(parentBlock.getColumn("diffrn_refln_intensity_bg_2_su")); } /** * Net intensity in the reflection peak calculated from the * diffraction counts after the attenuator and standard scales * have been applied. * @return FloatColumn */ public FloatColumn getIntensityNet() { return new DelegatingFloatColumn(parentBlock.getColumn("diffrn_refln_intensity_net")); } /** * Intensity measured in the reflection peak before background * subtraction. That is, the region of interest consists of * only the diffraction peak. * * Use these entries for measurements where intensity values are not * counts (use _diffrn_refln.counts_* for event-counting measurements * where the standard uncertainty is estimated as the square root of * the number of counts). * @return FloatColumn */ public FloatColumn getIntensityPeak() { return new DelegatingFloatColumn(parentBlock.getColumn("diffrn_refln_intensity_peak")); } /** * Standard uncertainty of _diffrn_refln.intensity_peak. * @return FloatColumn */ public FloatColumn getIntensityPeakSu() { return new DelegatingFloatColumn(parentBlock.getColumn("diffrn_refln_intensity_peak_su")); } /** * Intensity measured in the total reflection including background * and peak regions. That is, the region of interest consists of the * diffraction peak and an area of background immediately surrounding * the peak of interest. * * Use these entries for measurements where intensity values are not * counts (use _diffrn_refln.counts_* for event-counting measurements * where the standard uncertainty is estimated as the square root of * the number of counts). * @return FloatColumn */ public FloatColumn getIntensityTotal() { return new DelegatingFloatColumn(parentBlock.getColumn("diffrn_refln_intensity_total")); } /** * Standard uncertainty of _diffrn_refln.intensity_total. * @return FloatColumn */ public FloatColumn getIntensityTotalSu() { return new DelegatingFloatColumn(parentBlock.getColumn("diffrn_refln_intensity_total_su")); } /** * Code identifying the scale applying to this reflection. The code must match * a _diffrn_scale_group.code in the DIFFRN_SCALE_GROUP list. * @return StrColumn */ public StrColumn getScaleGroupCode() { return new DelegatingStrColumn(parentBlock.getColumn("diffrn_refln_scale_group_code")); } /** * Code identifying the mode of scanning with a diffractometer. * See also _diffrn_refln.scan_width and _diffrn_refln.scan_mode_backgd. * @return StrColumn */ public StrColumn getScanMode() { return new DelegatingStrColumn(parentBlock.getColumn("diffrn_refln_scan_mode")); } /** * Code identifying mode of scanning to measure the background intensity. * @return StrColumn */ public StrColumn getScanModeBackgd() { return new DelegatingStrColumn(parentBlock.getColumn("diffrn_refln_scan_mode_backgd")); } /** * Angular rate of scanning a reflection to measure the intensity. * @return FloatColumn */ public FloatColumn getScanRate() { return new DelegatingFloatColumn(parentBlock.getColumn("diffrn_refln_scan_rate")); } /** * Time spent measuring background counts. * @return FloatColumn */ public FloatColumn getScanTimeBackgd() { return new DelegatingFloatColumn(parentBlock.getColumn("diffrn_refln_scan_time_backgd")); } /** * Angular scan width when measuring the peak intensity. * @return FloatColumn */ public FloatColumn getScanWidth() { return new DelegatingFloatColumn(parentBlock.getColumn("diffrn_refln_scan_width")); } /** * Code identifying reflections measured repeated as standard intensity. * Must match a _diffrn_standard_refln.code value or set to '.' if * it was not used as an intensity standard. * @return StrColumn */ public StrColumn getStandardCode() { return new DelegatingStrColumn(parentBlock.getColumn("diffrn_refln_standard_code")); } /** * Mean wavelength of radiation used to measure this intensity. * @return FloatColumn */ public FloatColumn getWavelength() { return new DelegatingFloatColumn(parentBlock.getColumn("diffrn_refln_wavelength")); } /** * Code identifying the wavelength in the diffrn_radiation_wavelength list. * @return StrColumn */ public StrColumn getWavelengthId() { return new DelegatingStrColumn(parentBlock.getColumn("diffrn_refln_wavelength_id")); } /** * Standard uncertainty of _diffrn_refln.intensity_net. * @return FloatColumn */ public FloatColumn getIntensitySigma() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("diffrn_refln_intensity_sigma", "diffrn_refln_intensity_u", "diffrn_refln_intensity_net_su")); } /** * Standard uncertainty of _diffrn_refln.intensity_net. * @return FloatColumn */ public FloatColumn getIntensityU() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("diffrn_refln_intensity_sigma", "diffrn_refln_intensity_u", "diffrn_refln_intensity_net_su")); } /** * Standard uncertainty of _diffrn_refln.intensity_net. * @return FloatColumn */ public FloatColumn getIntensityNetSu() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("diffrn_refln_intensity_sigma", "diffrn_refln_intensity_u", "diffrn_refln_intensity_net_su")); } /** * sin(θ)/λ value for this reflection. * @return FloatColumn */ public FloatColumn getSintOverLambda() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("diffrn_refln_sint_over_lambda", "diffrn_refln_sin_theta_over_lambda")); } /** * sin(θ)/λ value for this reflection. * @return FloatColumn */ public FloatColumn getSinThetaOverLambda() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("diffrn_refln_sint_over_lambda", "diffrn_refln_sin_theta_over_lambda")); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/core/DiffrnReflns.java000066400000000000000000000367741476632315300314040ustar00rootroot00000000000000package org.rcsb.cif.schema.core; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class DiffrnReflns extends DelegatingCategory.DelegatingCifCoreCategory { private static final String NAME = "diffrn_reflns"; public DiffrnReflns(CifCoreBlock parentBlock) { super(NAME, parentBlock); } /** * The residual [sum av|del(I)| / sum |av(I)|] for symmetry-equivalent * reflections used to calculate the average intensity av(I). The * av|del(I)| term is the average absolute difference between av(I) and * the individual symmetry-equivalent intensities. * @return FloatColumn */ public FloatColumn getAvREquivalents() { return new DelegatingFloatColumn(parentBlock.getColumn("diffrn_reflns_av_r_equivalents")); } /** * Fraction of Laue group unique reflections (symmetry-independent in * the Laue group) measured out to the resolution given in * _diffrn_reflns.resolution_full or _diffrn_reflns.theta_full. * The Laue group always contains a centre of symmetry so that * the reflection h,k,l is always equivalent to the reflection * -h,-k,-l even in space groups without a centre of symmetry. * This number should not be less than 0.95, since it represents * the fraction of reflections measured in the part of the * diffraction pattern that is essentially complete. * @return FloatColumn */ public FloatColumn getLaueMeasuredFractionFull() { return new DelegatingFloatColumn(parentBlock.getColumn("diffrn_reflns_laue_measured_fraction_full")); } /** * Fraction of Laue group unique reflections (symmetry-independent in * the Laue group) measured out to the resolution given in * _diffrn_reflns.resolution_max or _diffrn_reflns.theta_max. * The Laue group always contains a centre of symmetry so that the * reflection h,k,l is always equivalent to the reflection -h,-k,-l * even in space groups without a centre of symmetry. * @return FloatColumn */ public FloatColumn getLaueMeasuredFractionMax() { return new DelegatingFloatColumn(parentBlock.getColumn("diffrn_reflns_laue_measured_fraction_max")); } /** * The index of a reciprocal space vector. * @return IntColumn */ public IntColumn getLimitHMax() { return new DelegatingIntColumn(parentBlock.getColumn("diffrn_reflns_limit_h_max")); } /** * The index of a reciprocal space vector. * @return IntColumn */ public IntColumn getLimitHMin() { return new DelegatingIntColumn(parentBlock.getColumn("diffrn_reflns_limit_h_min")); } /** * The index of a reciprocal space vector. * @return IntColumn */ public IntColumn getLimitKMax() { return new DelegatingIntColumn(parentBlock.getColumn("diffrn_reflns_limit_k_max")); } /** * The index of a reciprocal space vector. * @return IntColumn */ public IntColumn getLimitKMin() { return new DelegatingIntColumn(parentBlock.getColumn("diffrn_reflns_limit_k_min")); } /** * The index of a reciprocal space vector. * @return IntColumn */ public IntColumn getLimitLMax() { return new DelegatingIntColumn(parentBlock.getColumn("diffrn_reflns_limit_l_max")); } /** * The index of a reciprocal space vector. * @return IntColumn */ public IntColumn getLimitLMin() { return new DelegatingIntColumn(parentBlock.getColumn("diffrn_reflns_limit_l_min")); } /** * Maximum Miller indices of measured diffraction reflections. * @return IntColumn */ public IntColumn getLimitMax() { return new DelegatingIntColumn(parentBlock.getColumn("diffrn_reflns_limit_max")); } /** * Minimum Miller indices of measured diffraction reflections. * @return IntColumn */ public IntColumn getLimitMin() { return new DelegatingIntColumn(parentBlock.getColumn("diffrn_reflns_limit_min")); } /** * Total number of measured intensities, excluding reflections that are * classed as systematically absent arising from translational symmetry * in the crystal unit cell. * @return IntColumn */ public IntColumn getNumber() { return new DelegatingIntColumn(parentBlock.getColumn("diffrn_reflns_number")); } /** * Fraction of crystal point-group unique reflections (i.e. * symmetry-independent in the crystal point group) measured * out to the resolution given in _diffrn_reflns.resolution_full * or _diffrn_reflns.theta_full. For space groups that do not * contain a centre of symmetry the reflections h,k,l and * -h,-k,-l are independent. This number should not be less * than 0.95, since it represents the fraction of reflections * measured in the part of the diffraction pattern that is * essentially complete. * @return FloatColumn */ public FloatColumn getPointMeasuredFractionFull() { return new DelegatingFloatColumn(parentBlock.getColumn("diffrn_reflns_point_measured_fraction_full")); } /** * Fraction of crystal point-group unique reflections (i.e. * symmetry-independent in the crystal point group) measured * out to the resolution given in _diffrn_reflns.resolution_max * or _diffrn_reflns.theta_max. For space groups that do not * contain a centre of symmetry the reflections h,k,l and * -h,-k,-l are independent. * @return FloatColumn */ public FloatColumn getPointMeasuredFractionMax() { return new DelegatingFloatColumn(parentBlock.getColumn("diffrn_reflns_point_measured_fraction_max")); } /** * How intensities were reduced to structure-factor magnitudes. * @return StrColumn */ public StrColumn getReductionProcess() { return new DelegatingStrColumn(parentBlock.getColumn("diffrn_reflns_reduction_process")); } /** * The resolution at which the measured reflection count is close * to complete. The fraction of unique reflections measured out * to this angle is given by _diffrn.measured_fraction_theta_full. * @return FloatColumn */ public FloatColumn getResolutionFull() { return new DelegatingFloatColumn(parentBlock.getColumn("diffrn_reflns_resolution_full")); } /** * Maximum resolution of the measured diffraction pattern. * The fraction of unique reflections measured out to this angle * is given by _diffrn.measured_fraction_theta_max. * @return FloatColumn */ public FloatColumn getResolutionMax() { return new DelegatingFloatColumn(parentBlock.getColumn("diffrn_reflns_resolution_max")); } /** * Theta angle at which the count of measured reflections is almost * complete. The fraction of unique reflections measured out to * this angle is given by _diffrn.measured_fraction_theta_full. * @return FloatColumn */ public FloatColumn getThetaFull() { return new DelegatingFloatColumn(parentBlock.getColumn("diffrn_reflns_theta_full")); } /** * Maximum θ angle of the measured reflections. * @return FloatColumn */ public FloatColumn getThetaMax() { return new DelegatingFloatColumn(parentBlock.getColumn("diffrn_reflns_theta_max")); } /** * Minimum θ angle of the measured reflections. * @return FloatColumn */ public FloatColumn getThetaMin() { return new DelegatingFloatColumn(parentBlock.getColumn("diffrn_reflns_theta_min")); } /** * Recorded [sum |su(netI)| / sum |netI|] for all measured reflections. * @return FloatColumn */ public FloatColumn getAvUnetI_netI() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("diffrn_reflns_av_unetI/netI", "diffrn_reflns_av_sigmaI_over_netI", "diffrn_reflns_av_suneti_over_neti")); } /** * Recorded [sum |su(netI)| / sum |netI|] for all measured reflections. * @return FloatColumn */ public FloatColumn getAvSigmaIOverNetI() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("diffrn_reflns_av_unetI/netI", "diffrn_reflns_av_sigmaI_over_netI", "diffrn_reflns_av_suneti_over_neti")); } /** * Recorded [sum |su(netI)| / sum |netI|] for all measured reflections. * @return FloatColumn */ public FloatColumn getAvSunetiOverNeti() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("diffrn_reflns_av_unetI/netI", "diffrn_reflns_av_sigmaI_over_netI", "diffrn_reflns_av_suneti_over_neti")); } /** * The set of data items which specify the elements of the matrix * used to transform the reflection indices _diffrn_refln.hkl * into _refln.hkl. * @return FloatColumn */ public FloatColumn getTransfMatrix11() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("diffrn_reflns_transf_matrix[1][1]", "diffrn_reflns_transf_matrix_11")); } /** * The set of data items which specify the elements of the matrix * used to transform the reflection indices _diffrn_refln.hkl * into _refln.hkl. * @return FloatColumn */ public FloatColumn get_11() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("diffrn_reflns_transf_matrix[1][1]", "diffrn_reflns_transf_matrix_11")); } /** * The set of data items which specify the elements of the matrix * used to transform the reflection indices _diffrn_refln.hkl * into _refln.hkl. * @return FloatColumn */ public FloatColumn getTransfMatrix12() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("diffrn_reflns_transf_matrix[1][2]", "diffrn_reflns_transf_matrix_12")); } /** * The set of data items which specify the elements of the matrix * used to transform the reflection indices _diffrn_refln.hkl * into _refln.hkl. * @return FloatColumn */ public FloatColumn get_12() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("diffrn_reflns_transf_matrix[1][2]", "diffrn_reflns_transf_matrix_12")); } /** * The set of data items which specify the elements of the matrix * used to transform the reflection indices _diffrn_refln.hkl * into _refln.hkl. * @return FloatColumn */ public FloatColumn getTransfMatrix13() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("diffrn_reflns_transf_matrix[1][3]", "diffrn_reflns_transf_matrix_13")); } /** * The set of data items which specify the elements of the matrix * used to transform the reflection indices _diffrn_refln.hkl * into _refln.hkl. * @return FloatColumn */ public FloatColumn get_13() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("diffrn_reflns_transf_matrix[1][3]", "diffrn_reflns_transf_matrix_13")); } /** * The set of data items which specify the elements of the matrix * used to transform the reflection indices _diffrn_refln.hkl * into _refln.hkl. * @return FloatColumn */ public FloatColumn getTransfMatrix21() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("diffrn_reflns_transf_matrix[2][1]", "diffrn_reflns_transf_matrix_21")); } /** * The set of data items which specify the elements of the matrix * used to transform the reflection indices _diffrn_refln.hkl * into _refln.hkl. * @return FloatColumn */ public FloatColumn get_21() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("diffrn_reflns_transf_matrix[2][1]", "diffrn_reflns_transf_matrix_21")); } /** * The set of data items which specify the elements of the matrix * used to transform the reflection indices _diffrn_refln.hkl * into _refln.hkl. * @return FloatColumn */ public FloatColumn getTransfMatrix22() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("diffrn_reflns_transf_matrix[2][2]", "diffrn_reflns_transf_matrix_22")); } /** * The set of data items which specify the elements of the matrix * used to transform the reflection indices _diffrn_refln.hkl * into _refln.hkl. * @return FloatColumn */ public FloatColumn get_22() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("diffrn_reflns_transf_matrix[2][2]", "diffrn_reflns_transf_matrix_22")); } /** * The set of data items which specify the elements of the matrix * used to transform the reflection indices _diffrn_refln.hkl * into _refln.hkl. * @return FloatColumn */ public FloatColumn getTransfMatrix23() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("diffrn_reflns_transf_matrix[2][3]", "diffrn_reflns_transf_matrix_23")); } /** * The set of data items which specify the elements of the matrix * used to transform the reflection indices _diffrn_refln.hkl * into _refln.hkl. * @return FloatColumn */ public FloatColumn get_23() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("diffrn_reflns_transf_matrix[2][3]", "diffrn_reflns_transf_matrix_23")); } /** * The set of data items which specify the elements of the matrix * used to transform the reflection indices _diffrn_refln.hkl * into _refln.hkl. * @return FloatColumn */ public FloatColumn getTransfMatrix31() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("diffrn_reflns_transf_matrix[3][1]", "diffrn_reflns_transf_matrix_31")); } /** * The set of data items which specify the elements of the matrix * used to transform the reflection indices _diffrn_refln.hkl * into _refln.hkl. * @return FloatColumn */ public FloatColumn get_31() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("diffrn_reflns_transf_matrix[3][1]", "diffrn_reflns_transf_matrix_31")); } /** * The set of data items which specify the elements of the matrix * used to transform the reflection indices _diffrn_refln.hkl * into _refln.hkl. * @return FloatColumn */ public FloatColumn getTransfMatrix32() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("diffrn_reflns_transf_matrix[3][2]", "diffrn_reflns_transf_matrix_32")); } /** * The set of data items which specify the elements of the matrix * used to transform the reflection indices _diffrn_refln.hkl * into _refln.hkl. * @return FloatColumn */ public FloatColumn get_32() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("diffrn_reflns_transf_matrix[3][2]", "diffrn_reflns_transf_matrix_32")); } /** * The set of data items which specify the elements of the matrix * used to transform the reflection indices _diffrn_refln.hkl * into _refln.hkl. * @return FloatColumn */ public FloatColumn getTransfMatrix33() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("diffrn_reflns_transf_matrix[3][3]", "diffrn_reflns_transf_matrix_33")); } /** * The set of data items which specify the elements of the matrix * used to transform the reflection indices _diffrn_refln.hkl * into _refln.hkl. * @return FloatColumn */ public FloatColumn get_33() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("diffrn_reflns_transf_matrix[3][3]", "diffrn_reflns_transf_matrix_33")); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/core/DiffrnReflnsClass.java000066400000000000000000000061201476632315300323500ustar00rootroot00000000000000package org.rcsb.cif.schema.core; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class DiffrnReflnsClass extends DelegatingCategory.DelegatingCifCoreCategory { private static final String NAME = "diffrn_reflns_class"; public DiffrnReflnsClass(CifCoreBlock parentBlock) { super(NAME, parentBlock); } /** * Residual [sum av|del(I)|/sum|av(I)|] for symmetry-equivalent * reflections used to calculate the average intensity av(I). * The av|del(I)| term is the average absolute difference * between av(I) and the individual intensities. * @return FloatColumn */ public FloatColumn getAvREq() { return new DelegatingFloatColumn(parentBlock.getColumn("diffrn_reflns_class_av_r_eq")); } /** * Code identifying a reflection class. * @return StrColumn */ public StrColumn getCode() { return new DelegatingStrColumn(parentBlock.getColumn("diffrn_reflns_class_code")); } /** * Highest resolution in reflection class i.e. smallest d value in class. * @return FloatColumn */ public FloatColumn getDResHigh() { return new DelegatingFloatColumn(parentBlock.getColumn("diffrn_reflns_class_d_res_high")); } /** * Lowest resolution in reflection class i.e. largest d value in class. * @return FloatColumn */ public FloatColumn getDResLow() { return new DelegatingFloatColumn(parentBlock.getColumn("diffrn_reflns_class_d_res_low")); } /** * Description of a reflection class. * @return StrColumn */ public StrColumn getDescription() { return new DelegatingStrColumn(parentBlock.getColumn("diffrn_reflns_class_description")); } /** * Number of measured intensities for a reflection class, excluding * the systematic absences arising from centring translations. * @return IntColumn */ public IntColumn getNumber() { return new DelegatingIntColumn(parentBlock.getColumn("diffrn_reflns_class_number")); } /** * Recorded [sum|su(net I)|/sum|net I|] in a reflection class. * @return FloatColumn */ public FloatColumn getAvUI_I() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("diffrn_reflns_class_av_uI/I", "diffrn_reflns_class_av_sgI/I", "diffrn_reflns_class_av_sui_over_i")); } /** * Recorded [sum|su(net I)|/sum|net I|] in a reflection class. * @return FloatColumn */ public FloatColumn getAvSgI_I() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("diffrn_reflns_class_av_uI/I", "diffrn_reflns_class_av_sgI/I", "diffrn_reflns_class_av_sui_over_i")); } /** * Recorded [sum|su(net I)|/sum|net I|] in a reflection class. * @return FloatColumn */ public FloatColumn getAvSuiOverI() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("diffrn_reflns_class_av_uI/I", "diffrn_reflns_class_av_sgI/I", "diffrn_reflns_class_av_sui_over_i")); } }DiffrnReflnsTransfMatrix.java000066400000000000000000000104171476632315300336520ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/corepackage org.rcsb.cif.schema.core; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class DiffrnReflnsTransfMatrix extends DelegatingCategory.DelegatingCifCoreCategory { private static final String NAME = "diffrn_reflns_transf_matrix"; public DiffrnReflnsTransfMatrix(CifCoreBlock parentBlock) { super(NAME, parentBlock); } /** * Elements of the matrix used to transform the diffraction reflection * indices _diffrn_refln.hkl into the _refln.hkl indices. * |11 12 13| * (h k l) diffraction |21 22 23| = (h' k' l') * |31 32 33| * @return FloatColumn */ public FloatColumn getTij() { return new DelegatingFloatColumn(parentBlock.getColumn("diffrn_reflns_transf_matrix_tij")); } /** * The set of data items which specify the elements of the matrix * used to transform the reflection indices _diffrn_refln.hkl * into _refln.hkl. * @return FloatColumn */ public FloatColumn get_11() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("diffrn_reflns_transf_matrix[1][1]", "diffrn_reflns_transf_matrix_11")); } /** * The set of data items which specify the elements of the matrix * used to transform the reflection indices _diffrn_refln.hkl * into _refln.hkl. * @return FloatColumn */ public FloatColumn get_12() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("diffrn_reflns_transf_matrix[1][2]", "diffrn_reflns_transf_matrix_12")); } /** * The set of data items which specify the elements of the matrix * used to transform the reflection indices _diffrn_refln.hkl * into _refln.hkl. * @return FloatColumn */ public FloatColumn get_13() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("diffrn_reflns_transf_matrix[1][3]", "diffrn_reflns_transf_matrix_13")); } /** * The set of data items which specify the elements of the matrix * used to transform the reflection indices _diffrn_refln.hkl * into _refln.hkl. * @return FloatColumn */ public FloatColumn get_21() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("diffrn_reflns_transf_matrix[2][1]", "diffrn_reflns_transf_matrix_21")); } /** * The set of data items which specify the elements of the matrix * used to transform the reflection indices _diffrn_refln.hkl * into _refln.hkl. * @return FloatColumn */ public FloatColumn get_22() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("diffrn_reflns_transf_matrix[2][2]", "diffrn_reflns_transf_matrix_22")); } /** * The set of data items which specify the elements of the matrix * used to transform the reflection indices _diffrn_refln.hkl * into _refln.hkl. * @return FloatColumn */ public FloatColumn get_23() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("diffrn_reflns_transf_matrix[2][3]", "diffrn_reflns_transf_matrix_23")); } /** * The set of data items which specify the elements of the matrix * used to transform the reflection indices _diffrn_refln.hkl * into _refln.hkl. * @return FloatColumn */ public FloatColumn get_31() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("diffrn_reflns_transf_matrix[3][1]", "diffrn_reflns_transf_matrix_31")); } /** * The set of data items which specify the elements of the matrix * used to transform the reflection indices _diffrn_refln.hkl * into _refln.hkl. * @return FloatColumn */ public FloatColumn get_32() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("diffrn_reflns_transf_matrix[3][2]", "diffrn_reflns_transf_matrix_32")); } /** * The set of data items which specify the elements of the matrix * used to transform the reflection indices _diffrn_refln.hkl * into _refln.hkl. * @return FloatColumn */ public FloatColumn get_33() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("diffrn_reflns_transf_matrix[3][3]", "diffrn_reflns_transf_matrix_33")); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/core/DiffrnScaleGroup.java000066400000000000000000000024261476632315300322020ustar00rootroot00000000000000package org.rcsb.cif.schema.core; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class DiffrnScaleGroup extends DelegatingCategory.DelegatingCifCoreCategory { private static final String NAME = "diffrn_scale_group"; public DiffrnScaleGroup(CifCoreBlock parentBlock) { super(NAME, parentBlock); } /** * Code identifying a specific scale group of reflections (e.g. for * multi-film or multi-crystal data). * @return StrColumn */ public StrColumn getCode() { return new DelegatingStrColumn(parentBlock.getColumn("diffrn_scale_group_code")); } /** * Scale for a specific measurement group of reflections. Is multiplied * with the net intensity to place all intensities on a common scale. * @return FloatColumn */ public FloatColumn getINet() { return new DelegatingFloatColumn(parentBlock.getColumn("diffrn_scale_group_i_net")); } /** * Standard uncertainty of _diffrn_scale_group.I_net. * @return FloatColumn */ public FloatColumn getINetSu() { return new DelegatingFloatColumn(parentBlock.getColumn("diffrn_scale_group_i_net_su")); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/core/DiffrnSource.java000066400000000000000000000124271476632315300314000ustar00rootroot00000000000000package org.rcsb.cif.schema.core; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class DiffrnSource extends DelegatingCategory.DelegatingCifCoreCategory { private static final String NAME = "diffrn_source"; public DiffrnSource(CifCoreBlock parentBlock) { super(NAME, parentBlock); } /** * The name of the beamline at the synchrotron or other * large-scale experimental facility at which the experiment * was conducted. * @return StrColumn */ public StrColumn getBeamline() { return new DelegatingStrColumn(parentBlock.getColumn("diffrn_source_beamline")); } /** * Generator current at which the radiation source device was operated. * @return FloatColumn */ public FloatColumn getCurrent() { return new DelegatingFloatColumn(parentBlock.getColumn("diffrn_source_current")); } /** * A description of special aspects of the source not covered by * other data items. * @return StrColumn */ public StrColumn getDetails() { return new DelegatingStrColumn(parentBlock.getColumn("diffrn_source_details")); } /** * Enumerated code for the device providing the source of radiation. * @return StrColumn */ public StrColumn getDevice() { return new DelegatingStrColumn(parentBlock.getColumn("diffrn_source_device")); } /** * The name of the synchrotron or other large-scale * experimental facility at which the experiment was * conducted. Names should conform to the spelling and * format used in the 'Light Sources of the World' listing * of lightsources.org * (https://lightsources.org/lightsources-of-the-world/) * @return StrColumn */ public StrColumn getFacility() { return new DelegatingStrColumn(parentBlock.getColumn("diffrn_source_facility")); } /** * Generator power at which the radiation source device was operated. * @return FloatColumn */ public FloatColumn getPower() { return new DelegatingFloatColumn(parentBlock.getColumn("diffrn_source_power")); } /** * Description of the collimated source beam as viewed from the sample. * @return StrColumn */ public StrColumn getSize() { return new DelegatingStrColumn(parentBlock.getColumn("diffrn_source_size")); } /** * Chemical element symbol for the radiation source target (usually * the anode). This can be used also for spallation sources. * @return StrColumn */ public StrColumn getTarget() { return new DelegatingStrColumn(parentBlock.getColumn("diffrn_source_target")); } /** * Generator voltage at which the radiation source device was operated. * @return FloatColumn */ public FloatColumn getVoltage() { return new DelegatingFloatColumn(parentBlock.getColumn("diffrn_source_voltage")); } /** * The general class of the source of radiation. This is deprecated. * Use _diffrn_source.device and _diffrn_source.details. * @return StrColumn */ public StrColumn getSource() { return new DelegatingStrColumn(parentBlock.getAliasedColumn("diffrn_source_source", "diffrn_source_description")); } /** * The general class of the source of radiation. This is deprecated. * Use _diffrn_source.device and _diffrn_source.details. * @return StrColumn */ public StrColumn getDescription() { return new DelegatingStrColumn(parentBlock.getAliasedColumn("diffrn_source_source", "diffrn_source_description")); } /** * Description of the make, model or name of the source device. * Large scale facilities should use _diffrn_source.facility and * _diffrn_source.beamline to identify the source of radiation. * @return StrColumn */ public StrColumn getType() { return new DelegatingStrColumn(parentBlock.getAliasedColumn("diffrn_source_type", "diffrn_source_make")); } /** * Description of the make, model or name of the source device. * Large scale facilities should use _diffrn_source.facility and * _diffrn_source.beamline to identify the source of radiation. * @return StrColumn */ public StrColumn getMake() { return new DelegatingStrColumn(parentBlock.getAliasedColumn("diffrn_source_type", "diffrn_source_make")); } /** * The complement of the angle in degrees between the normal * to the surface of the X-ray tube target and the primary * X-ray beam for beams generated by traditional X-ray tubes. * @return FloatColumn */ public FloatColumn getTake_offAngle() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("diffrn_source_take-off_angle", "diffrn_source_take_off_angle")); } /** * The complement of the angle in degrees between the normal * to the surface of the X-ray tube target and the primary * X-ray beam for beams generated by traditional X-ray tubes. * @return FloatColumn */ public FloatColumn getTakeOffAngle() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("diffrn_source_take-off_angle", "diffrn_source_take_off_angle")); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/core/DiffrnStandardRefln.java000066400000000000000000000041051476632315300326610ustar00rootroot00000000000000package org.rcsb.cif.schema.core; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class DiffrnStandardRefln extends DelegatingCategory.DelegatingCifCoreCategory { private static final String NAME = "diffrn_standard_refln"; public DiffrnStandardRefln(CifCoreBlock parentBlock) { super(NAME, parentBlock); } /** * Miller indices of a standard reflection. * @return IntColumn */ public IntColumn getHkl() { return new DelegatingIntColumn(parentBlock.getColumn("diffrn_standard_refln_hkl")); } /** * The index of a reciprocal space vector. * @return IntColumn */ public IntColumn getIndexH() { return new DelegatingIntColumn(parentBlock.getColumn("diffrn_standard_refln_index_h")); } /** * The index of a reciprocal space vector. * @return IntColumn */ public IntColumn getIndexK() { return new DelegatingIntColumn(parentBlock.getColumn("diffrn_standard_refln_index_k")); } /** * The index of a reciprocal space vector. * @return IntColumn */ public IntColumn getIndexL() { return new DelegatingIntColumn(parentBlock.getColumn("diffrn_standard_refln_index_l")); } /** * Code identifying a standard reflection used to monitor source * intensity variations or crystal degradation or movement during * data collection. * @return StrColumn */ public StrColumn getDiffrnId() { return new DelegatingStrColumn(parentBlock.getAliasedColumn("diffrn_standard_refln_diffrn_id", "diffrn_standard_refln_code")); } /** * Code identifying a standard reflection used to monitor source * intensity variations or crystal degradation or movement during * data collection. * @return StrColumn */ public StrColumn getCode() { return new DelegatingStrColumn(parentBlock.getAliasedColumn("diffrn_standard_refln_diffrn_id", "diffrn_standard_refln_code")); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/core/DiffrnStandards.java000066400000000000000000000111231476632315300320530ustar00rootroot00000000000000package org.rcsb.cif.schema.core; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class DiffrnStandards extends DelegatingCategory.DelegatingCifCoreCategory { private static final String NAME = "diffrn_standards"; public DiffrnStandards(CifCoreBlock parentBlock) { super(NAME, parentBlock); } /** * Standard uncertainty of _diffrn_standards.decay_percent. * @return FloatColumn */ public FloatColumn getDecayPercentSu() { return new DelegatingFloatColumn(parentBlock.getColumn("diffrn_standards_decay_percent_su")); } /** * Reflection count between the standard reflection measurements. * @return IntColumn */ public IntColumn getIntervalCount() { return new DelegatingIntColumn(parentBlock.getColumn("diffrn_standards_interval_count")); } /** * Time between the standard reflection measurements. * @return FloatColumn */ public FloatColumn getIntervalTime() { return new DelegatingFloatColumn(parentBlock.getColumn("diffrn_standards_interval_time")); } /** * Number of unique standard reflections used in measurements. * @return IntColumn */ public IntColumn getNumber() { return new DelegatingIntColumn(parentBlock.getColumn("diffrn_standards_number")); } /** * Standard uncertainty of _diffrn_standards.scale_su_average. * @return FloatColumn */ public FloatColumn getScaleSuAverageSu() { return new DelegatingFloatColumn(parentBlock.getColumn("diffrn_standards_scale_su_average_su")); } /** * The percentage decrease in the mean of the intensities for the * standard reflections at the start to the finish of the measurement * process. This value affords a measure of the overall decay in * crystal quality during measurement. Negative values only occur in * exceptional instances where the final intensities are greater than * the initial ones. If no measurable decay has occurred, the * standard uncertainty should be quoted to indicate the maximum * possible value the decay might have. A range of 3 standard * uncertainties is considered possible. Thus 0.0(1) would indicate * a decay of less than 0.3% or an enhancement of less than 0.3%. * @return FloatColumn */ public FloatColumn getDecay() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("diffrn_standards_decay_%", "diffrn_standards_decay_percent")); } /** * The percentage decrease in the mean of the intensities for the * standard reflections at the start to the finish of the measurement * process. This value affords a measure of the overall decay in * crystal quality during measurement. Negative values only occur in * exceptional instances where the final intensities are greater than * the initial ones. If no measurable decay has occurred, the * standard uncertainty should be quoted to indicate the maximum * possible value the decay might have. A range of 3 standard * uncertainties is considered possible. Thus 0.0(1) would indicate * a decay of less than 0.3% or an enhancement of less than 0.3%. * @return FloatColumn */ public FloatColumn getDecayPercent() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("diffrn_standards_decay_%", "diffrn_standards_decay_percent")); } /** * The average standard uncertainty of the individual standard scales * applied to the intensity data. * @return FloatColumn */ public FloatColumn getScaleSigma() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("diffrn_standards_scale_sigma", "diffrn_standards_scale_u", "diffrn_standards_scale_su_average")); } /** * The average standard uncertainty of the individual standard scales * applied to the intensity data. * @return FloatColumn */ public FloatColumn getScaleU() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("diffrn_standards_scale_sigma", "diffrn_standards_scale_u", "diffrn_standards_scale_su_average")); } /** * The average standard uncertainty of the individual standard scales * applied to the intensity data. * @return FloatColumn */ public FloatColumn getScaleSuAverage() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("diffrn_standards_scale_sigma", "diffrn_standards_scale_u", "diffrn_standards_scale_su_average")); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/core/DisplayColour.java000066400000000000000000000035031476632315300315730ustar00rootroot00000000000000package org.rcsb.cif.schema.core; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class DisplayColour extends DelegatingCategory.DelegatingCifCoreCategory { private static final String NAME = "display_colour"; public DisplayColour(CifCoreBlock parentBlock) { super(NAME, parentBlock); } /** * Integer value between 0 and 255 giving the intensity of a * specific colour component (red, green or blue) for the RGB * display colour code. * @return IntColumn */ public IntColumn getBlue() { return new DelegatingIntColumn(parentBlock.getColumn("display_colour_blue")); } /** * Integer value between 0 and 255 giving the intensity of a * specific colour component (red, green or blue) for the RGB * display colour code. * @return IntColumn */ public IntColumn getGreen() { return new DelegatingIntColumn(parentBlock.getColumn("display_colour_green")); } /** * Colour hue as an enumerated code. * @return StrColumn */ public StrColumn getHue() { return new DelegatingStrColumn(parentBlock.getColumn("display_colour_hue")); } /** * Integer value between 0 and 255 giving the intensity of a * specific colour component (red, green or blue) for the RGB * display colour code. * @return IntColumn */ public IntColumn getRed() { return new DelegatingIntColumn(parentBlock.getColumn("display_colour_red")); } /** * The red-green-blue intensities, bases 256, for each colour code. * @return IntColumn */ public IntColumn getRgb() { return new DelegatingIntColumn(parentBlock.getColumn("display_colour_rgb")); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/core/Exptl.java000066400000000000000000000207111476632315300300760ustar00rootroot00000000000000package org.rcsb.cif.schema.core; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class Exptl extends DelegatingCategory.DelegatingCifCoreCategory { private static final String NAME = "exptl"; public Exptl(CifCoreBlock parentBlock) { super(NAME, parentBlock); } /** * Total number of crystals used in the measurement of intensities. * @return IntColumn */ public IntColumn getCrystalsNumber() { return new DelegatingIntColumn(parentBlock.getColumn("exptl_crystals_number")); } /** * The method used in the experiment. * @return StrColumn */ public StrColumn getMethod() { return new DelegatingStrColumn(parentBlock.getColumn("exptl_method")); } /** * A description of special aspects of the experimental method. * @return StrColumn */ public StrColumn getMethodDetails() { return new DelegatingStrColumn(parentBlock.getColumn("exptl_method_details")); } /** * The calculated maximum value of the transmission factor for * the specimen. Its value does not include the effects of * absorption in the specimen mount. The presence of this * item does not imply that the structure factors have been * corrected for absorption. For the applied correction see * _exptl_absorpt.correction_T_max. * @return FloatColumn */ public FloatColumn getTransmissionFactorMax() { return new DelegatingFloatColumn(parentBlock.getColumn("exptl_transmission_factor_max")); } /** * Standard uncertainty of _exptl.transmission_factor_max. * @return FloatColumn */ public FloatColumn getTransmissionFactorMaxSu() { return new DelegatingFloatColumn(parentBlock.getColumn("exptl_transmission_factor_max_su")); } /** * The calculated minimum value of the transmission factor for * the specimen. Its value does not include the effects of * absorption in the specimen mount. The presence of this * item does not imply that the structure factors have been * corrected for absorption. For the applied correction see * _exptl_absorpt.correction_T_min. * @return FloatColumn */ public FloatColumn getTransmissionFactorMin() { return new DelegatingFloatColumn(parentBlock.getColumn("exptl_transmission_factor_min")); } /** * Standard uncertainty of _exptl.transmission_factor_min. * @return FloatColumn */ public FloatColumn getTransmissionFactorMinSu() { return new DelegatingFloatColumn(parentBlock.getColumn("exptl_transmission_factor_min_su")); } /** * Details of the experiment prior to intensity measurement. * See also _exptl_crystal.preparation * @return StrColumn */ public StrColumn getDetails() { return new DelegatingStrColumn(parentBlock.getAliasedColumn("exptl_details", "exptl_special_details")); } /** * Details of the experiment prior to intensity measurement. * See also _exptl_crystal.preparation * @return StrColumn */ public StrColumn getSpecialDetails() { return new DelegatingStrColumn(parentBlock.getAliasedColumn("exptl_details", "exptl_special_details")); } /** * Linear absorption coefficient, μ, calculated from the atomic content of * the cell, the density and the radiation wavelength. * @return FloatColumn */ public FloatColumn getAbsorptCoefficientMu() { return new DelegatingFloatColumn(parentBlock.getColumn("exptl_absorpt_coefficient_mu")); } /** * Linear absorption coefficient, μ, calculated from the atomic content of * the cell, the density and the radiation wavelength. * @return FloatColumn */ public FloatColumn getCoefficientMu() { return new DelegatingFloatColumn(parentBlock.getColumn("exptl_absorpt_coefficient_mu")); } /** * Maximum transmission factor for the crystal and radiation applied * to the measured intensities, it includes the correction for * absorption by the specimen mount and diffractometer as well * as by the specimen itself. These values give the transmission (T) * factor by which measured intensities have been REDUCED due to * absorption. Sometimes referred to as absorption correction A or * 1/A* (see "Crystal Structure Analysis for Chemists and Biologists" * by J.P. Glusker et al., Wiley) * @return FloatColumn */ public FloatColumn getAbsorptCorrectionTMax() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("exptl_absorpt_correction_T_max", "exptl_absorpt_correction_t_max")); } /** * Maximum transmission factor for the crystal and radiation applied * to the measured intensities, it includes the correction for * absorption by the specimen mount and diffractometer as well * as by the specimen itself. These values give the transmission (T) * factor by which measured intensities have been REDUCED due to * absorption. Sometimes referred to as absorption correction A or * 1/A* (see "Crystal Structure Analysis for Chemists and Biologists" * by J.P. Glusker et al., Wiley) * @return FloatColumn */ public FloatColumn getCorrectionTMax() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("exptl_absorpt_correction_T_max", "exptl_absorpt_correction_t_max")); } /** * Minimum transmission factor for the crystal and radiation applied * to the measured intensities, it includes the correction for * absorption by the specimen mount and diffractometer as well * as by the specimen itself. These values give the transmission (T) * factor by which measured intensities have been REDUCED due to * absorption. Sometimes referred to as absorption correction A or * 1/A* (see "Crystal Structure Analysis for Chemists and Biologists" * by J.P. Glusker et al., Wiley) * @return FloatColumn */ public FloatColumn getAbsorptCorrectionTMin() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("exptl_absorpt_correction_T_min", "exptl_absorpt_correction_t_min")); } /** * Minimum transmission factor for the crystal and radiation applied * to the measured intensities, it includes the correction for * absorption by the specimen mount and diffractometer as well * as by the specimen itself. These values give the transmission (T) * factor by which measured intensities have been REDUCED due to * absorption. Sometimes referred to as absorption correction A or * 1/A* (see "Crystal Structure Analysis for Chemists and Biologists" * by J.P. Glusker et al., Wiley) * @return FloatColumn */ public FloatColumn getCorrectionTMin() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("exptl_absorpt_correction_T_min", "exptl_absorpt_correction_t_min")); } /** * Code identifying the absorption correction type and method. * The 'empirical' approach should NOT be used if more detailed * information on the crystal shape is available. * @return StrColumn */ public StrColumn getAbsorptCorrectionType() { return new DelegatingStrColumn(parentBlock.getColumn("exptl_absorpt_correction_type")); } /** * Code identifying the absorption correction type and method. * The 'empirical' approach should NOT be used if more detailed * information on the crystal shape is available. * @return StrColumn */ public StrColumn getCorrectionType() { return new DelegatingStrColumn(parentBlock.getColumn("exptl_absorpt_correction_type")); } /** * Description of the absorption correction process applied to the * measured intensities. A literature reference should be supplied * for psi-scan or multi-scan techniques. * @return StrColumn */ public StrColumn getAbsorptProcessDetails() { return new DelegatingStrColumn(parentBlock.getColumn("exptl_absorpt_process_details")); } /** * Description of the absorption correction process applied to the * measured intensities. A literature reference should be supplied * for psi-scan or multi-scan techniques. * @return StrColumn */ public StrColumn getProcessDetails() { return new DelegatingStrColumn(parentBlock.getColumn("exptl_absorpt_process_details")); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/core/ExptlAbsorpt.java000066400000000000000000000071441476632315300314360ustar00rootroot00000000000000package org.rcsb.cif.schema.core; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class ExptlAbsorpt extends DelegatingCategory.DelegatingCifCoreCategory { private static final String NAME = "exptl_absorpt"; public ExptlAbsorpt(CifCoreBlock parentBlock) { super(NAME, parentBlock); } /** * Standard uncertainty of _exptl_absorpt.coefficient_mu. * @return FloatColumn */ public FloatColumn getCoefficientMuSu() { return new DelegatingFloatColumn(parentBlock.getColumn("exptl_absorpt_coefficient_mu_su")); } /** * Details of the absorption correction process applied to the * measured intensities that cannot otherwise be given using * other data items from the EXPTL_ABSORPT category. * @return StrColumn */ public StrColumn getSpecialDetails() { return new DelegatingStrColumn(parentBlock.getColumn("exptl_absorpt_special_details")); } /** * Linear absorption coefficient, μ, calculated from the atomic content of * the cell, the density and the radiation wavelength. * @return FloatColumn */ public FloatColumn getCoefficientMu() { return new DelegatingFloatColumn(parentBlock.getColumn("exptl_absorpt_coefficient_mu")); } /** * Maximum transmission factor for the crystal and radiation applied * to the measured intensities, it includes the correction for * absorption by the specimen mount and diffractometer as well * as by the specimen itself. These values give the transmission (T) * factor by which measured intensities have been REDUCED due to * absorption. Sometimes referred to as absorption correction A or * 1/A* (see "Crystal Structure Analysis for Chemists and Biologists" * by J.P. Glusker et al., Wiley) * @return FloatColumn */ public FloatColumn getCorrectionTMax() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("exptl_absorpt_correction_T_max", "exptl_absorpt_correction_t_max")); } /** * Minimum transmission factor for the crystal and radiation applied * to the measured intensities, it includes the correction for * absorption by the specimen mount and diffractometer as well * as by the specimen itself. These values give the transmission (T) * factor by which measured intensities have been REDUCED due to * absorption. Sometimes referred to as absorption correction A or * 1/A* (see "Crystal Structure Analysis for Chemists and Biologists" * by J.P. Glusker et al., Wiley) * @return FloatColumn */ public FloatColumn getCorrectionTMin() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("exptl_absorpt_correction_T_min", "exptl_absorpt_correction_t_min")); } /** * Code identifying the absorption correction type and method. * The 'empirical' approach should NOT be used if more detailed * information on the crystal shape is available. * @return StrColumn */ public StrColumn getCorrectionType() { return new DelegatingStrColumn(parentBlock.getColumn("exptl_absorpt_correction_type")); } /** * Description of the absorption correction process applied to the * measured intensities. A literature reference should be supplied * for psi-scan or multi-scan techniques. * @return StrColumn */ public StrColumn getProcessDetails() { return new DelegatingStrColumn(parentBlock.getColumn("exptl_absorpt_process_details")); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/core/ExptlCrystal.java000066400000000000000000000276461476632315300314560ustar00rootroot00000000000000package org.rcsb.cif.schema.core; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class ExptlCrystal extends DelegatingCategory.DelegatingCifCoreCategory { private static final String NAME = "exptl_crystal"; public ExptlCrystal(CifCoreBlock parentBlock) { super(NAME, parentBlock); } /** * Colour description of the crystal. * * Data items from EXPTL_CRYSTAL_APPEARANCE category should be used in * preference to this item when possible. * @return StrColumn */ public StrColumn getColour() { return new DelegatingStrColumn(parentBlock.getColumn("exptl_crystal_colour")); } /** * Crystal density calculated from crystal unit cell and atomic content. * @return FloatColumn */ public FloatColumn getDensityDiffrn() { return new DelegatingFloatColumn(parentBlock.getColumn("exptl_crystal_density_diffrn")); } /** * Standard uncertainty of _exptl_crystal.density_diffrn. * @return FloatColumn */ public FloatColumn getDensityDiffrnSu() { return new DelegatingFloatColumn(parentBlock.getColumn("exptl_crystal_density_diffrn_su")); } /** * Crystal density measured using standard chemical and physical methods. * @return FloatColumn */ public FloatColumn getDensityMeas() { return new DelegatingFloatColumn(parentBlock.getColumn("exptl_crystal_density_meas")); } /** * The value above which the density measured using standard * chemical and physical methods lies. This item is used only * when _exptl_crystal.density_meas cannot be employed. It is * intended for use in reporting information in databases and * archives which would be misleading if reported otherwise. * @return FloatColumn */ public FloatColumn getDensityMeasGt() { return new DelegatingFloatColumn(parentBlock.getColumn("exptl_crystal_density_meas_gt")); } /** * The value below which the density measured using standard * chemical and physical methods lies. This item is used only * when _exptl_crystal.density_meas cannot be employed. It is * intended for use in reporting information in databases and * archives which would be misleading if reported otherwise. * @return FloatColumn */ public FloatColumn getDensityMeasLt() { return new DelegatingFloatColumn(parentBlock.getColumn("exptl_crystal_density_meas_lt")); } /** * Temperature at which _exptl_crystal.density_meas was determined. * @return FloatColumn */ public FloatColumn getDensityMeasTemp() { return new DelegatingFloatColumn(parentBlock.getColumn("exptl_crystal_density_meas_temp")); } /** * Temperature above which the measured density was determined. * This item is used only when _exptl_crystal.density_meas_temp * cannot be employed. It is intended for use in reporting values * from databases which would be misleading if reported otherwise. * @return FloatColumn */ public FloatColumn getDensityMeasTempGt() { return new DelegatingFloatColumn(parentBlock.getColumn("exptl_crystal_density_meas_temp_gt")); } /** * Temperature below which the measured density was determined. * This item is used only when _exptl_crystal.density_meas_temp * cannot be employed. It is intended for use in reporting values * from databases which would be misleading if reported otherwise. * @return FloatColumn */ public FloatColumn getDensityMeasTempLt() { return new DelegatingFloatColumn(parentBlock.getColumn("exptl_crystal_density_meas_temp_lt")); } /** * Description of method used to measure _exptl_crystal.density_meas. * @return StrColumn */ public StrColumn getDensityMethod() { return new DelegatingStrColumn(parentBlock.getColumn("exptl_crystal_density_method")); } /** * Description of the quality and habit of the crystal. The crystal * dimensions should be provided using the exptl_crystal.size_* data items. * @return StrColumn */ public StrColumn getDescription() { return new DelegatingStrColumn(parentBlock.getColumn("exptl_crystal_description")); } /** * Number of electrons in the crystal unit cell contributing to F(000). * It may contain dispersion contributions, and is calculated as * * F(000) = [ (sum f~r~)^2^ + (sum f~i~)^2^ ]^1/2^ * * f~r~ = real part of the scattering factors at θ = 0 * f~i~ = imaginary part of the scattering factors at θ = 0 * * the sum is taken over each atom in the unit cell * * For X-rays, non-dispersive F(000) is a positive number and counts * the effective number of electrons in the unit cell; for neutrons, * non-dispersive F(000) (which may be negative) counts the total * nuclear scattering power in the unit cell. See * https://dictionary.iucr.org/F(000) * @return FloatColumn */ public FloatColumn getF000() { return new DelegatingFloatColumn(parentBlock.getColumn("exptl_crystal_f_000")); } /** * Code identifying a crystal. * @return StrColumn */ public StrColumn getId() { return new DelegatingStrColumn(parentBlock.getColumn("exptl_crystal_id")); } /** * Details of crystal growth and preparation of the crystals * (e.g. mounting) prior to the intensity measurements. * @return StrColumn */ public StrColumn getPreparation() { return new DelegatingStrColumn(parentBlock.getColumn("exptl_crystal_preparation")); } /** * Details concerning the pressure history of the crystals. * @return StrColumn */ public StrColumn getPressureHistory() { return new DelegatingStrColumn(parentBlock.getColumn("exptl_crystal_pressure_history")); } /** * Method used to recrystallize the sample. Sufficient details should * be given for the procedure to be repeated. Temperatures, solvents, * flux or carrier gases with concentrations or pressures and ambient * atmosphere details should be given. * @return StrColumn */ public StrColumn getRecrystallizationMethod() { return new DelegatingStrColumn(parentBlock.getColumn("exptl_crystal_recrystallization_method")); } /** * The length of needle/cylindrical crystals. * @return FloatColumn */ public FloatColumn getSizeLength() { return new DelegatingFloatColumn(parentBlock.getColumn("exptl_crystal_size_length")); } /** * Standard uncertainty of _exptl_crystal.size_length. * @return FloatColumn */ public FloatColumn getSizeLengthSu() { return new DelegatingFloatColumn(parentBlock.getColumn("exptl_crystal_size_length_su")); } /** * The maximum dimension of a crystal. * @return FloatColumn */ public FloatColumn getSizeMax() { return new DelegatingFloatColumn(parentBlock.getColumn("exptl_crystal_size_max")); } /** * Standard uncertainty of _exptl_crystal.size_max. * @return FloatColumn */ public FloatColumn getSizeMaxSu() { return new DelegatingFloatColumn(parentBlock.getColumn("exptl_crystal_size_max_su")); } /** * The medial dimension of a crystal. * @return FloatColumn */ public FloatColumn getSizeMid() { return new DelegatingFloatColumn(parentBlock.getColumn("exptl_crystal_size_mid")); } /** * Standard uncertainty of _exptl_crystal.size_mid. * @return FloatColumn */ public FloatColumn getSizeMidSu() { return new DelegatingFloatColumn(parentBlock.getColumn("exptl_crystal_size_mid_su")); } /** * The minimum dimension of a crystal. * @return FloatColumn */ public FloatColumn getSizeMin() { return new DelegatingFloatColumn(parentBlock.getColumn("exptl_crystal_size_min")); } /** * Standard uncertainty of _exptl_crystal.size_min. * @return FloatColumn */ public FloatColumn getSizeMinSu() { return new DelegatingFloatColumn(parentBlock.getColumn("exptl_crystal_size_min_su")); } /** * The radius of a spherical or cylindrical crystal. * @return FloatColumn */ public FloatColumn getSizeRad() { return new DelegatingFloatColumn(parentBlock.getColumn("exptl_crystal_size_rad")); } /** * Standard uncertainty of _exptl_crystal.size_rad. * @return FloatColumn */ public FloatColumn getSizeRadSu() { return new DelegatingFloatColumn(parentBlock.getColumn("exptl_crystal_size_rad_su")); } /** * Details concerning the thermal history of the crystals. * @return StrColumn */ public StrColumn getThermalHistory() { return new DelegatingStrColumn(parentBlock.getColumn("exptl_crystal_thermal_history")); } /** * Standard uncertainty of _exptl_crystal.density_meas. * @return FloatColumn */ public FloatColumn getDensityMeasEsd() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("exptl_crystal_density_meas_esd", "exptl_crystal_density_meas_su")); } /** * Standard uncertainty of _exptl_crystal.density_meas. * @return FloatColumn */ public FloatColumn getDensityMeasSu() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("exptl_crystal_density_meas_esd", "exptl_crystal_density_meas_su")); } /** * Standard uncertainty of _exptl_crystal.density_meas_temp. * @return FloatColumn */ public FloatColumn getDensityMeasTempEsd() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("exptl_crystal_density_meas_temp_esd", "exptl_crystal_density_meas_temp_su")); } /** * Standard uncertainty of _exptl_crystal.density_meas_temp. * @return FloatColumn */ public FloatColumn getDensityMeasTempSu() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("exptl_crystal_density_meas_temp_esd", "exptl_crystal_density_meas_temp_su")); } /** * Appearance of the crystal as prescribed state codes. Note that 'dull' * and 'clear' should no longer be used. * @return StrColumn */ public StrColumn getColourLustre() { return new DelegatingStrColumn(parentBlock.getAliasedColumn("exptl_crystal_colour_lustre", "exptl_crystal_appearance_general")); } /** * Appearance of the crystal as prescribed state codes. Note that 'dull' * and 'clear' should no longer be used. * @return StrColumn */ public StrColumn getGeneral() { return new DelegatingStrColumn(parentBlock.getAliasedColumn("exptl_crystal_colour_lustre", "exptl_crystal_appearance_general")); } /** * Colour hue of the crystals as prescribed state codes. * @return StrColumn */ public StrColumn getColourPrimary() { return new DelegatingStrColumn(parentBlock.getAliasedColumn("exptl_crystal_colour_primary", "exptl_crystal_appearance_hue")); } /** * Colour hue of the crystals as prescribed state codes. * @return StrColumn */ public StrColumn getHue() { return new DelegatingStrColumn(parentBlock.getAliasedColumn("exptl_crystal_colour_primary", "exptl_crystal_appearance_hue")); } /** * Colour intensity of the crystal as prescribed state codes. * @return StrColumn */ public StrColumn getColourModifier() { return new DelegatingStrColumn(parentBlock.getAliasedColumn("exptl_crystal_colour_modifier", "exptl_crystal_appearance_intensity")); } /** * Colour intensity of the crystal as prescribed state codes. * @return StrColumn */ public StrColumn getIntensity() { return new DelegatingStrColumn(parentBlock.getAliasedColumn("exptl_crystal_colour_modifier", "exptl_crystal_appearance_intensity")); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/core/ExptlCrystalAppearance.java000066400000000000000000000025411476632315300334210ustar00rootroot00000000000000package org.rcsb.cif.schema.core; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class ExptlCrystalAppearance extends DelegatingCategory.DelegatingCifCoreCategory { private static final String NAME = "exptl_crystal_appearance"; public ExptlCrystalAppearance(CifCoreBlock parentBlock) { super(NAME, parentBlock); } /** * Appearance of the crystal as prescribed state codes. Note that 'dull' * and 'clear' should no longer be used. * @return StrColumn */ public StrColumn getGeneral() { return new DelegatingStrColumn(parentBlock.getAliasedColumn("exptl_crystal_colour_lustre", "exptl_crystal_appearance_general")); } /** * Colour hue of the crystals as prescribed state codes. * @return StrColumn */ public StrColumn getHue() { return new DelegatingStrColumn(parentBlock.getAliasedColumn("exptl_crystal_colour_primary", "exptl_crystal_appearance_hue")); } /** * Colour intensity of the crystal as prescribed state codes. * @return StrColumn */ public StrColumn getIntensity() { return new DelegatingStrColumn(parentBlock.getAliasedColumn("exptl_crystal_colour_modifier", "exptl_crystal_appearance_intensity")); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/core/ExptlCrystalFace.java000066400000000000000000000106321476632315300322200ustar00rootroot00000000000000package org.rcsb.cif.schema.core; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class ExptlCrystalFace extends DelegatingCategory.DelegatingCifCoreCategory { private static final String NAME = "exptl_crystal_face"; public ExptlCrystalFace(CifCoreBlock parentBlock) { super(NAME, parentBlock); } /** * Diffractometer angle setting when the perpendicular to the specified * crystal face is aligned along a specified direction (e.g. the * bisector of the incident and reflected beams in an optical goniometer. * @return FloatColumn */ public FloatColumn getDiffrChi() { return new DelegatingFloatColumn(parentBlock.getColumn("exptl_crystal_face_diffr_chi")); } /** * Standard uncertainty of _exptl_crystal_face.diffr_chi. * @return FloatColumn */ public FloatColumn getDiffrChiSu() { return new DelegatingFloatColumn(parentBlock.getColumn("exptl_crystal_face_diffr_chi_su")); } /** * Diffractometer angle setting when the perpendicular to the specified * crystal face is aligned along a specified direction (e.g. the * bisector of the incident and reflected beams in an optical goniometer. * @return FloatColumn */ public FloatColumn getDiffrKappa() { return new DelegatingFloatColumn(parentBlock.getColumn("exptl_crystal_face_diffr_kappa")); } /** * Standard uncertainty of _exptl_crystal_face.diffr_kappa. * @return FloatColumn */ public FloatColumn getDiffrKappaSu() { return new DelegatingFloatColumn(parentBlock.getColumn("exptl_crystal_face_diffr_kappa_su")); } /** * Diffractometer angle setting when the perpendicular to the specified * crystal face is aligned along a specified direction (e.g. the * bisector of the incident and reflected beams in an optical goniometer. * @return FloatColumn */ public FloatColumn getDiffrPhi() { return new DelegatingFloatColumn(parentBlock.getColumn("exptl_crystal_face_diffr_phi")); } /** * Standard uncertainty of _exptl_crystal_face.diffr_phi. * @return FloatColumn */ public FloatColumn getDiffrPhiSu() { return new DelegatingFloatColumn(parentBlock.getColumn("exptl_crystal_face_diffr_phi_su")); } /** * Diffractometer angle setting when the perpendicular to the specified * crystal face is aligned along a specified direction (e.g. the * bisector of the incident and reflected beams in an optical goniometer. * @return FloatColumn */ public FloatColumn getDiffrPsi() { return new DelegatingFloatColumn(parentBlock.getColumn("exptl_crystal_face_diffr_psi")); } /** * Standard uncertainty of _exptl_crystal_face.diffr_psi. * @return FloatColumn */ public FloatColumn getDiffrPsiSu() { return new DelegatingFloatColumn(parentBlock.getColumn("exptl_crystal_face_diffr_psi_su")); } /** * Miller indices of the crystal face. * @return IntColumn */ public IntColumn getHkl() { return new DelegatingIntColumn(parentBlock.getColumn("exptl_crystal_face_hkl")); } /** * The index of a reciprocal space vector. * @return IntColumn */ public IntColumn getIndexH() { return new DelegatingIntColumn(parentBlock.getColumn("exptl_crystal_face_index_h")); } /** * The index of a reciprocal space vector. * @return IntColumn */ public IntColumn getIndexK() { return new DelegatingIntColumn(parentBlock.getColumn("exptl_crystal_face_index_k")); } /** * The index of a reciprocal space vector. * @return IntColumn */ public IntColumn getIndexL() { return new DelegatingIntColumn(parentBlock.getColumn("exptl_crystal_face_index_l")); } /** * Perpendicular distance of face to the centre of rotation of the crystal. * @return FloatColumn */ public FloatColumn getPerpDist() { return new DelegatingFloatColumn(parentBlock.getColumn("exptl_crystal_face_perp_dist")); } /** * Standard uncertainty of _exptl_crystal_face.perp_dist. * @return FloatColumn */ public FloatColumn getPerpDistSu() { return new DelegatingFloatColumn(parentBlock.getColumn("exptl_crystal_face_perp_dist_su")); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/core/Function.java000066400000000000000000000057441476632315300306000ustar00rootroot00000000000000package org.rcsb.cif.schema.core; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class Function extends DelegatingCategory.DelegatingCifCoreCategory { private static final String NAME = "function"; public Function(CifCoreBlock parentBlock) { super(NAME, parentBlock); } /** * The function * r = AtomType( s ) * * returns an atom type symbol (element name) from the atom site label. * @return StrColumn */ public StrColumn getAtomtype() { return new DelegatingStrColumn(parentBlock.getColumn("function_atomtype")); } /** * The function * d = Closest( v, w ) * * returns the cell translation vector required to obtain the * closest cell-translated occurrence of the vector V to the vector * W. * @return FloatColumn */ public FloatColumn getClosest() { return new DelegatingFloatColumn(parentBlock.getColumn("function_closest")); } /** * The function * s = SeitzFromJones( j ) * * returns a 4x4 Seitz matrix from the Jones faithful representation of * the equivalent position which is a character string e.g. 1/2+x,-x,z. * @return FloatColumn */ public FloatColumn getSeitzfromjones() { return new DelegatingFloatColumn(parentBlock.getColumn("function_seitzfromjones")); } /** * The function * xyz' = SymEquiv( symop, xyz ) * * returns a fractional coordinate vector xyz' which is input vector * xyz transformed by the input symop 'n_pqr' applied to the symmetry * equivalent matrix extracted from the category SPACE_GROUP_SYMOP. * @return FloatColumn */ public FloatColumn getSymequiv() { return new DelegatingFloatColumn(parentBlock.getColumn("function_symequiv")); } /** * The function * m = SymKey( s ) * * returns an integer index to the Seitz matrices from the character * string of the form 'n_pqr'. * @return IntColumn */ public IntColumn getSymkey() { return new DelegatingIntColumn(parentBlock.getColumn("function_symkey")); } /** * The function * v = SymLat( s ) * * returns a vector of the cell translations applied to the coordinates * from the character string of the form 'n_pqr'. i.e. p-5, q-5, r-5. * @return IntColumn */ public IntColumn getSymlat() { return new DelegatingIntColumn(parentBlock.getColumn("function_symlat")); } /** * The function * s = Symop( n, t ) * * returns a character string of the form 'n_pqr' where n is the * symmetry equivalent site number and [p,q,r] is the cell translation * vector PLUS [5,5,5]. * @return StrColumn */ public StrColumn getSymop() { return new DelegatingStrColumn(parentBlock.getColumn("function_symop")); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/core/Geom.java000066400000000000000000000044331476632315300276740ustar00rootroot00000000000000package org.rcsb.cif.schema.core; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class Geom extends DelegatingCategory.DelegatingCifCoreCategory { private static final String NAME = "geom"; public Geom(CifCoreBlock parentBlock) { super(NAME, parentBlock); } /** * Increment added to the bond radii for the atomic species to * specify the maximum permitted "bonded" distance between two * atom sites. * @return FloatColumn */ public FloatColumn getBondDistanceIncr() { return new DelegatingFloatColumn(parentBlock.getColumn("geom_bond_distance_incr")); } /** * Minimum permitted "bonded" distance between two atom sites. * @return FloatColumn */ public FloatColumn getBondDistanceMin() { return new DelegatingFloatColumn(parentBlock.getColumn("geom_bond_distance_min")); } /** * Increment added to the bond radii for the atomic species to * specify the maximum permitted "contact" distance between two * "non-bonded" atom sites. * @return FloatColumn */ public FloatColumn getContactDistanceIncr() { return new DelegatingFloatColumn(parentBlock.getColumn("geom_contact_distance_incr")); } /** * Minimum permitted "contact" distance between two "non-bonded" atom sites. * @return FloatColumn */ public FloatColumn getContactDistanceMin() { return new DelegatingFloatColumn(parentBlock.getColumn("geom_contact_distance_min")); } /** * Description of geometry information not covered by the existing data * names in the geometry categories, such as least-squares planes. * @return StrColumn */ public StrColumn getDetails() { return new DelegatingStrColumn(parentBlock.getAliasedColumn("geom_details", "geom_special_details")); } /** * Description of geometry information not covered by the existing data * names in the geometry categories, such as least-squares planes. * @return StrColumn */ public StrColumn getSpecialDetails() { return new DelegatingStrColumn(parentBlock.getAliasedColumn("geom_details", "geom_special_details")); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/core/GeomAngle.java000066400000000000000000000170011476632315300306360ustar00rootroot00000000000000package org.rcsb.cif.schema.core; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class GeomAngle extends DelegatingCategory.DelegatingCifCoreCategory { private static final String NAME = "geom_angle"; public GeomAngle(CifCoreBlock parentBlock) { super(NAME, parentBlock); } /** * The pair of distances between sites 1 - 2 and 2 - 3. * @return FloatColumn */ public FloatColumn getDistances() { return new DelegatingFloatColumn(parentBlock.getColumn("geom_angle_distances")); } /** * Standard uncertainty of _geom_angle.distances. * @return FloatColumn */ public FloatColumn getDistancesSu() { return new DelegatingFloatColumn(parentBlock.getColumn("geom_angle_distances_su")); } /** * An arbitrary, unique identifier for the angle formed by the three atoms. * @return StrColumn */ public StrColumn getId() { return new DelegatingStrColumn(parentBlock.getColumn("geom_angle_id")); } /** * Code signals if the angle is referred to in a publication or * should be placed in a table of significant angles. * @return StrColumn */ public StrColumn getPublFlag() { return new DelegatingStrColumn(parentBlock.getColumn("geom_angle_publ_flag")); } /** * Data item specifying the symmetry operation codes applied to the atom * sites involved in a specific geometric configuration. * * The symmetry code of each atom site as the symmetry-equivalent position * number 'n' and the cell translation number 'pqr'. These numbers are * combined to form the code 'n pqr' or n_pqr. * * The character string n_pqr is composed as follows: * * n refers to the symmetry operation that is applied to the * coordinates stored in _atom_site.fract_xyz. It must match * a number given in _space_group_symop.id (or one of its * aliases, such as _symmetry_equiv_pos_site_id). * * p, q and r refer to the translations that are subsequently * applied to the symmetry transformed coordinates to generate * the atom used in calculating the angle. These translations * (x,y,z) are related to (p,q,r) by the relations * p = 5 + x * q = 5 + y * r = 5 + z * @return StrColumn */ public StrColumn getSiteSymmetry1() { return new DelegatingStrColumn(parentBlock.getColumn("geom_angle_site_symmetry_1")); } /** * Data item specifying the symmetry operation codes applied to the atom * sites involved in a specific geometric configuration. * * The symmetry code of each atom site as the symmetry-equivalent position * number 'n' and the cell translation number 'pqr'. These numbers are * combined to form the code 'n pqr' or n_pqr. * * The character string n_pqr is composed as follows: * * n refers to the symmetry operation that is applied to the * coordinates stored in _atom_site.fract_xyz. It must match * a number given in _space_group_symop.id (or one of its * aliases, such as _symmetry_equiv_pos_site_id). * * p, q and r refer to the translations that are subsequently * applied to the symmetry transformed coordinates to generate * the atom used in calculating the angle. These translations * (x,y,z) are related to (p,q,r) by the relations * p = 5 + x * q = 5 + y * r = 5 + z * @return StrColumn */ public StrColumn getSiteSymmetry2() { return new DelegatingStrColumn(parentBlock.getColumn("geom_angle_site_symmetry_2")); } /** * Data item specifying the symmetry operation codes applied to the atom * sites involved in a specific geometric configuration. * * The symmetry code of each atom site as the symmetry-equivalent position * number 'n' and the cell translation number 'pqr'. These numbers are * combined to form the code 'n pqr' or n_pqr. * * The character string n_pqr is composed as follows: * * n refers to the symmetry operation that is applied to the * coordinates stored in _atom_site.fract_xyz. It must match * a number given in _space_group_symop.id (or one of its * aliases, such as _symmetry_equiv_pos_site_id). * * p, q and r refer to the translations that are subsequently * applied to the symmetry transformed coordinates to generate * the atom used in calculating the angle. These translations * (x,y,z) are related to (p,q,r) by the relations * p = 5 + x * q = 5 + y * r = 5 + z * @return StrColumn */ public StrColumn getSiteSymmetry3() { return new DelegatingStrColumn(parentBlock.getColumn("geom_angle_site_symmetry_3")); } /** * Angle defined by the atoms located at atom_site_x/site_symmetry_x for * x = 1,2,3. The vertex atom is at site x = 2. * @return FloatColumn */ public FloatColumn getValue() { return new DelegatingFloatColumn(parentBlock.getColumn("geom_angle_value")); } /** * This label is a unique identifier for a particular site in the * asymmetric unit of the crystal unit cell. * @return StrColumn */ public StrColumn getAtomSiteId1() { return new DelegatingStrColumn(parentBlock.getAliasedColumn("geom_angle_atom_site_id_1", "geom_angle_atom_site_label_1")); } /** * This label is a unique identifier for a particular site in the * asymmetric unit of the crystal unit cell. * @return StrColumn */ public StrColumn getAtomSiteLabel1() { return new DelegatingStrColumn(parentBlock.getAliasedColumn("geom_angle_atom_site_id_1", "geom_angle_atom_site_label_1")); } /** * The unique identifier for the vertex atom of the angle. * @return StrColumn */ public StrColumn getAtomSiteId2() { return new DelegatingStrColumn(parentBlock.getAliasedColumn("geom_angle_atom_site_id_2", "geom_angle_atom_site_label_2")); } /** * The unique identifier for the vertex atom of the angle. * @return StrColumn */ public StrColumn getAtomSiteLabel2() { return new DelegatingStrColumn(parentBlock.getAliasedColumn("geom_angle_atom_site_id_2", "geom_angle_atom_site_label_2")); } /** * This label is a unique identifier for a particular site in the * asymmetric unit of the crystal unit cell. * @return StrColumn */ public StrColumn getAtomSiteId3() { return new DelegatingStrColumn(parentBlock.getAliasedColumn("geom_angle_atom_site_id_3", "geom_angle_atom_site_label_3")); } /** * This label is a unique identifier for a particular site in the * asymmetric unit of the crystal unit cell. * @return StrColumn */ public StrColumn getAtomSiteLabel3() { return new DelegatingStrColumn(parentBlock.getAliasedColumn("geom_angle_atom_site_id_3", "geom_angle_atom_site_label_3")); } /** * Standard uncertainty of _geom_angle.value. * @return FloatColumn */ public FloatColumn getValueEsd() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("geom_angle_value_esd", "geom_angle_value_su")); } /** * Standard uncertainty of _geom_angle.value. * @return FloatColumn */ public FloatColumn getValueSu() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("geom_angle_value_esd", "geom_angle_value_su")); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/core/GeomBond.java000066400000000000000000000150131476632315300304730ustar00rootroot00000000000000package org.rcsb.cif.schema.core; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class GeomBond extends DelegatingCategory.DelegatingCifCoreCategory { private static final String NAME = "geom_bond"; public GeomBond(CifCoreBlock parentBlock) { super(NAME, parentBlock); } /** * Unique identifier for the bond. * @return StrColumn */ public StrColumn getId() { return new DelegatingStrColumn(parentBlock.getColumn("geom_bond_id")); } /** * The number of times the given bond appears in the environment * of the atoms labelled _geom_bond.atom_site_label_1. In cases * where the full list of bonds is given, one of the series of * equivalent bonds may be assigned the appropriate multiplicity * while the others are assigned a value of 0. * @return IntColumn */ public IntColumn getMultiplicity() { return new DelegatingIntColumn(parentBlock.getColumn("geom_bond_multiplicity")); } /** * This code signals whether the angle is referred to in a * publication or should be placed in a table of significant angles. * @return StrColumn */ public StrColumn getPublFlag() { return new DelegatingStrColumn(parentBlock.getColumn("geom_bond_publ_flag")); } /** * Data item specifying the symmetry operation codes applied to the atom * sites involved in a specific geometric configuration. * * The symmetry code of each atom site as the symmetry-equivalent position * number 'n' and the cell translation number 'pqr'. These numbers are * combined to form the code 'n pqr' or n_pqr. * * The character string n_pqr is composed as follows: * * n refers to the symmetry operation that is applied to the * coordinates stored in _atom_site.fract_xyz. It must match * a number given in _space_group_symop.id (or one of its * aliases, such as _symmetry_equiv_pos_site_id). * * p, q and r refer to the translations that are subsequently * applied to the symmetry transformed coordinates to generate * the atom used in calculating the angle. These translations * (x,y,z) are related to (p,q,r) by the relations * p = 5 + x * q = 5 + y * r = 5 + z * @return StrColumn */ public StrColumn getSiteSymmetry1() { return new DelegatingStrColumn(parentBlock.getColumn("geom_bond_site_symmetry_1")); } /** * Data item specifying the symmetry operation codes applied to the atom * sites involved in a specific geometric configuration. * * The symmetry code of each atom site as the symmetry-equivalent position * number 'n' and the cell translation number 'pqr'. These numbers are * combined to form the code 'n pqr' or n_pqr. * * The character string n_pqr is composed as follows: * * n refers to the symmetry operation that is applied to the * coordinates stored in _atom_site.fract_xyz. It must match * a number given in _space_group_symop.id (or one of its * aliases, such as _symmetry_equiv_pos_site_id). * * p, q and r refer to the translations that are subsequently * applied to the symmetry transformed coordinates to generate * the atom used in calculating the angle. These translations * (x,y,z) are related to (p,q,r) by the relations * p = 5 + x * q = 5 + y * r = 5 + z * @return StrColumn */ public StrColumn getSiteSymmetry2() { return new DelegatingStrColumn(parentBlock.getColumn("geom_bond_site_symmetry_2")); } /** * Bond valence calculated from the bond distance. * @return FloatColumn */ public FloatColumn getValence() { return new DelegatingFloatColumn(parentBlock.getColumn("geom_bond_valence")); } /** * Standard uncertainty of _geom_bond.valence. * @return FloatColumn */ public FloatColumn getValenceSu() { return new DelegatingFloatColumn(parentBlock.getColumn("geom_bond_valence_su")); } /** * This label is a unique identifier for a particular site in the * asymmetric unit of the crystal unit cell. * @return StrColumn */ public StrColumn getAtomSiteId1() { return new DelegatingStrColumn(parentBlock.getAliasedColumn("geom_bond_atom_site_id_1", "geom_bond_atom_site_label_1")); } /** * This label is a unique identifier for a particular site in the * asymmetric unit of the crystal unit cell. * @return StrColumn */ public StrColumn getAtomSiteLabel1() { return new DelegatingStrColumn(parentBlock.getAliasedColumn("geom_bond_atom_site_id_1", "geom_bond_atom_site_label_1")); } /** * This label is a unique identifier for a particular site in the * asymmetric unit of the crystal unit cell. * @return StrColumn */ public StrColumn getAtomSiteId2() { return new DelegatingStrColumn(parentBlock.getAliasedColumn("geom_bond_atom_site_id_2", "geom_bond_atom_site_label_2")); } /** * This label is a unique identifier for a particular site in the * asymmetric unit of the crystal unit cell. * @return StrColumn */ public StrColumn getAtomSiteLabel2() { return new DelegatingStrColumn(parentBlock.getAliasedColumn("geom_bond_atom_site_id_2", "geom_bond_atom_site_label_2")); } /** * Intramolecular bond distance between the sites identified * by _geom_bond.id * @return FloatColumn */ public FloatColumn getDist() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("geom_bond_dist", "geom_bond_distance")); } /** * Intramolecular bond distance between the sites identified * by _geom_bond.id * @return FloatColumn */ public FloatColumn getDistance() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("geom_bond_dist", "geom_bond_distance")); } /** * Standard uncertainty of _geom_bond.distance. * @return FloatColumn */ public FloatColumn getDistEsd() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("geom_bond_dist_esd", "geom_bond_distance_su")); } /** * Standard uncertainty of _geom_bond.distance. * @return FloatColumn */ public FloatColumn getDistanceSu() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("geom_bond_dist_esd", "geom_bond_distance_su")); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/core/GeomContact.java000066400000000000000000000133311476632315300312050ustar00rootroot00000000000000package org.rcsb.cif.schema.core; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class GeomContact extends DelegatingCategory.DelegatingCifCoreCategory { private static final String NAME = "geom_contact"; public GeomContact(CifCoreBlock parentBlock) { super(NAME, parentBlock); } /** * An identifier for the contact that is unique within the loop. * @return StrColumn */ public StrColumn getId() { return new DelegatingStrColumn(parentBlock.getColumn("geom_contact_id")); } /** * This code signals whether the contact distance is referred to * in a publication or should be placed in a list of significant * contact distances. * @return StrColumn */ public StrColumn getPublFlag() { return new DelegatingStrColumn(parentBlock.getColumn("geom_contact_publ_flag")); } /** * Data item specifying the symmetry operation codes applied to the atom * sites involved in a specific geometric configuration. * * The symmetry code of each atom site as the symmetry-equivalent position * number 'n' and the cell translation number 'pqr'. These numbers are * combined to form the code 'n pqr' or n_pqr. * * The character string n_pqr is composed as follows: * * n refers to the symmetry operation that is applied to the * coordinates stored in _atom_site.fract_xyz. It must match * a number given in _space_group_symop.id (or one of its * aliases, such as _symmetry_equiv_pos_site_id). * * p, q and r refer to the translations that are subsequently * applied to the symmetry transformed coordinates to generate * the atom used in calculating the angle. These translations * (x,y,z) are related to (p,q,r) by the relations * p = 5 + x * q = 5 + y * r = 5 + z * @return StrColumn */ public StrColumn getSiteSymmetry1() { return new DelegatingStrColumn(parentBlock.getColumn("geom_contact_site_symmetry_1")); } /** * Data item specifying the symmetry operation codes applied to the atom * sites involved in a specific geometric configuration. * * The symmetry code of each atom site as the symmetry-equivalent position * number 'n' and the cell translation number 'pqr'. These numbers are * combined to form the code 'n pqr' or n_pqr. * * The character string n_pqr is composed as follows: * * n refers to the symmetry operation that is applied to the * coordinates stored in _atom_site.fract_xyz. It must match * a number given in _space_group_symop.id (or one of its * aliases, such as _symmetry_equiv_pos_site_id). * * p, q and r refer to the translations that are subsequently * applied to the symmetry transformed coordinates to generate * the atom used in calculating the angle. These translations * (x,y,z) are related to (p,q,r) by the relations * p = 5 + x * q = 5 + y * r = 5 + z * @return StrColumn */ public StrColumn getSiteSymmetry2() { return new DelegatingStrColumn(parentBlock.getColumn("geom_contact_site_symmetry_2")); } /** * This label is a unique identifier for a particular site in the * asymmetric unit of the crystal unit cell. * @return StrColumn */ public StrColumn getAtomSiteId1() { return new DelegatingStrColumn(parentBlock.getAliasedColumn("geom_contact_atom_site_id_1", "geom_contact_atom_site_label_1")); } /** * This label is a unique identifier for a particular site in the * asymmetric unit of the crystal unit cell. * @return StrColumn */ public StrColumn getAtomSiteLabel1() { return new DelegatingStrColumn(parentBlock.getAliasedColumn("geom_contact_atom_site_id_1", "geom_contact_atom_site_label_1")); } /** * This label is a unique identifier for a particular site in the * asymmetric unit of the crystal unit cell. * @return StrColumn */ public StrColumn getAtomSiteId2() { return new DelegatingStrColumn(parentBlock.getAliasedColumn("geom_contact_atom_site_id_2", "geom_contact_atom_site_label_2")); } /** * This label is a unique identifier for a particular site in the * asymmetric unit of the crystal unit cell. * @return StrColumn */ public StrColumn getAtomSiteLabel2() { return new DelegatingStrColumn(parentBlock.getAliasedColumn("geom_contact_atom_site_id_2", "geom_contact_atom_site_label_2")); } /** * Intermolecular distance between the atomic sites identified * by _geom_contact.id * @return FloatColumn */ public FloatColumn getDist() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("geom_contact_dist", "geom_contact_distance")); } /** * Intermolecular distance between the atomic sites identified * by _geom_contact.id * @return FloatColumn */ public FloatColumn getDistance() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("geom_contact_dist", "geom_contact_distance")); } /** * Standard uncertainty of _geom_contact.distance. * @return FloatColumn */ public FloatColumn getDistEsd() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("geom_contact_dist_esd", "geom_contact_distance_su")); } /** * Standard uncertainty of _geom_contact.distance. * @return FloatColumn */ public FloatColumn getDistanceSu() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("geom_contact_dist_esd", "geom_contact_distance_su")); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/core/GeomHbond.java000066400000000000000000000254261476632315300306540ustar00rootroot00000000000000package org.rcsb.cif.schema.core; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class GeomHbond extends DelegatingCategory.DelegatingCifCoreCategory { private static final String NAME = "geom_hbond"; public GeomHbond(CifCoreBlock parentBlock) { super(NAME, parentBlock); } /** * Angle subtended by the sites identified by _geom_hbond.id. * The hydrogen at site H is at the apex of the angle. * @return FloatColumn */ public FloatColumn getAngleDha() { return new DelegatingFloatColumn(parentBlock.getColumn("geom_hbond_angle_dha")); } /** * An identifier for the hydrogen bond that is unique within the loop. * @return StrColumn */ public StrColumn getId() { return new DelegatingStrColumn(parentBlock.getColumn("geom_hbond_id")); } /** * This code signals whether the hydrogen-bond information * is referred to in a publication or should be placed in a * table of significant hydrogen-bond geometry. * @return StrColumn */ public StrColumn getPublFlag() { return new DelegatingStrColumn(parentBlock.getColumn("geom_hbond_publ_flag")); } /** * Data item specifying the symmetry operation codes applied to the atom * sites involved in a specific geometric configuration. * * The symmetry code of each atom site as the symmetry-equivalent position * number 'n' and the cell translation number 'pqr'. These numbers are * combined to form the code 'n pqr' or n_pqr. * * The character string n_pqr is composed as follows: * * n refers to the symmetry operation that is applied to the * coordinates stored in _atom_site.fract_xyz. It must match * a number given in _space_group_symop.id (or one of its * aliases, such as _symmetry_equiv_pos_site_id). * * p, q and r refer to the translations that are subsequently * applied to the symmetry transformed coordinates to generate * the atom used in calculating the angle. These translations * (x,y,z) are related to (p,q,r) by the relations * p = 5 + x * q = 5 + y * r = 5 + z * @return StrColumn */ public StrColumn getSiteSymmetryA() { return new DelegatingStrColumn(parentBlock.getColumn("geom_hbond_site_symmetry_a")); } /** * Data item specifying the symmetry operation codes applied to the atom * sites involved in a specific geometric configuration. * * The symmetry code of each atom site as the symmetry-equivalent position * number 'n' and the cell translation number 'pqr'. These numbers are * combined to form the code 'n pqr' or n_pqr. * * The character string n_pqr is composed as follows: * * n refers to the symmetry operation that is applied to the * coordinates stored in _atom_site.fract_xyz. It must match * a number given in _space_group_symop.id (or one of its * aliases, such as _symmetry_equiv_pos_site_id). * * p, q and r refer to the translations that are subsequently * applied to the symmetry transformed coordinates to generate * the atom used in calculating the angle. These translations * (x,y,z) are related to (p,q,r) by the relations * p = 5 + x * q = 5 + y * r = 5 + z * @return StrColumn */ public StrColumn getSiteSymmetryD() { return new DelegatingStrColumn(parentBlock.getColumn("geom_hbond_site_symmetry_d")); } /** * Data item specifying the symmetry operation codes applied to the atom * sites involved in a specific geometric configuration. * * The symmetry code of each atom site as the symmetry-equivalent position * number 'n' and the cell translation number 'pqr'. These numbers are * combined to form the code 'n pqr' or n_pqr. * * The character string n_pqr is composed as follows: * * n refers to the symmetry operation that is applied to the * coordinates stored in _atom_site.fract_xyz. It must match * a number given in _space_group_symop.id (or one of its * aliases, such as _symmetry_equiv_pos_site_id). * * p, q and r refer to the translations that are subsequently * applied to the symmetry transformed coordinates to generate * the atom used in calculating the angle. These translations * (x,y,z) are related to (p,q,r) by the relations * p = 5 + x * q = 5 + y * r = 5 + z * @return StrColumn */ public StrColumn getSiteSymmetryH() { return new DelegatingStrColumn(parentBlock.getColumn("geom_hbond_site_symmetry_h")); } /** * Standard uncertainty of _geom_hbond.angle_DHA. * @return FloatColumn */ public FloatColumn getAngleDHAEsd() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("geom_hbond_angle_DHA_esd", "geom_hbond_angle_dha_su")); } /** * Standard uncertainty of _geom_hbond.angle_DHA. * @return FloatColumn */ public FloatColumn getAngleDhaSu() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("geom_hbond_angle_DHA_esd", "geom_hbond_angle_dha_su")); } /** * This label is a unique identifier for a particular site in the * asymmetric unit of the crystal unit cell. * @return StrColumn */ public StrColumn getAtomSiteIdA() { return new DelegatingStrColumn(parentBlock.getAliasedColumn("geom_hbond_atom_site_id_A", "geom_hbond_atom_site_label_a")); } /** * This label is a unique identifier for a particular site in the * asymmetric unit of the crystal unit cell. * @return StrColumn */ public StrColumn getAtomSiteLabelA() { return new DelegatingStrColumn(parentBlock.getAliasedColumn("geom_hbond_atom_site_id_A", "geom_hbond_atom_site_label_a")); } /** * This label is a unique identifier for a particular site in the * asymmetric unit of the crystal unit cell. * @return StrColumn */ public StrColumn getAtomSiteIdD() { return new DelegatingStrColumn(parentBlock.getAliasedColumn("geom_hbond_atom_site_id_D", "geom_hbond_atom_site_label_d")); } /** * This label is a unique identifier for a particular site in the * asymmetric unit of the crystal unit cell. * @return StrColumn */ public StrColumn getAtomSiteLabelD() { return new DelegatingStrColumn(parentBlock.getAliasedColumn("geom_hbond_atom_site_id_D", "geom_hbond_atom_site_label_d")); } /** * This label is a unique identifier for a particular site in the * asymmetric unit of the crystal unit cell. * @return StrColumn */ public StrColumn getAtomSiteIdH() { return new DelegatingStrColumn(parentBlock.getAliasedColumn("geom_hbond_atom_site_id_H", "geom_hbond_atom_site_label_h")); } /** * This label is a unique identifier for a particular site in the * asymmetric unit of the crystal unit cell. * @return StrColumn */ public StrColumn getAtomSiteLabelH() { return new DelegatingStrColumn(parentBlock.getAliasedColumn("geom_hbond_atom_site_id_H", "geom_hbond_atom_site_label_h")); } /** * The set of data items which specify the distance between the * three atom sites identified by _geom_hbond.id. * @return FloatColumn */ public FloatColumn getDistDA() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("geom_hbond_dist_DA", "geom_hbond_distance_da")); } /** * The set of data items which specify the distance between the * three atom sites identified by _geom_hbond.id. * @return FloatColumn */ public FloatColumn getDistanceDa() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("geom_hbond_dist_DA", "geom_hbond_distance_da")); } /** * Standard uncertainty of _geom_hbond.distance_DA. * @return FloatColumn */ public FloatColumn getDistDAEsd() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("geom_hbond_dist_DA_esd", "geom_hbond_distance_da_su")); } /** * Standard uncertainty of _geom_hbond.distance_DA. * @return FloatColumn */ public FloatColumn getDistanceDaSu() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("geom_hbond_dist_DA_esd", "geom_hbond_distance_da_su")); } /** * The set of data items which specify the distance between the * three atom sites identified by _geom_hbond.id. * @return FloatColumn */ public FloatColumn getDistDH() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("geom_hbond_dist_DH", "geom_hbond_distance_dh")); } /** * The set of data items which specify the distance between the * three atom sites identified by _geom_hbond.id. * @return FloatColumn */ public FloatColumn getDistanceDh() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("geom_hbond_dist_DH", "geom_hbond_distance_dh")); } /** * Standard uncertainty of _geom_hbond.distance_DH. * @return FloatColumn */ public FloatColumn getDistDHEsd() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("geom_hbond_dist_DH_esd", "geom_hbond_distance_dh_su")); } /** * Standard uncertainty of _geom_hbond.distance_DH. * @return FloatColumn */ public FloatColumn getDistanceDhSu() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("geom_hbond_dist_DH_esd", "geom_hbond_distance_dh_su")); } /** * The set of data items which specify the distance between the * three atom sites identified by _geom_hbond.id. * @return FloatColumn */ public FloatColumn getDistHA() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("geom_hbond_dist_HA", "geom_hbond_distance_ha")); } /** * The set of data items which specify the distance between the * three atom sites identified by _geom_hbond.id. * @return FloatColumn */ public FloatColumn getDistanceHa() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("geom_hbond_dist_HA", "geom_hbond_distance_ha")); } /** * Standard uncertainty of _geom_hbond.distance_HA. * @return FloatColumn */ public FloatColumn getDistHAEsd() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("geom_hbond_dist_HA_esd", "geom_hbond_distance_ha_su")); } /** * Standard uncertainty of _geom_hbond.distance_HA. * @return FloatColumn */ public FloatColumn getDistanceHaSu() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("geom_hbond_dist_HA_esd", "geom_hbond_distance_ha_su")); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/core/GeomTorsion.java000066400000000000000000000252231476632315300312520ustar00rootroot00000000000000package org.rcsb.cif.schema.core; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class GeomTorsion extends DelegatingCategory.DelegatingCifCoreCategory { private static final String NAME = "geom_torsion"; public GeomTorsion(CifCoreBlock parentBlock) { super(NAME, parentBlock); } /** * Distances between sites 1 - 2, 2 - 3 and 3 - 4. * @return FloatColumn */ public FloatColumn getDistances() { return new DelegatingFloatColumn(parentBlock.getColumn("geom_torsion_distances")); } /** * Standard uncertainty of _geom_torsion.distances. * @return FloatColumn */ public FloatColumn getDistancesSu() { return new DelegatingFloatColumn(parentBlock.getColumn("geom_torsion_distances_su")); } /** * An identifier for the torsion angle that is unique within its loop. * @return StrColumn */ public StrColumn getId() { return new DelegatingStrColumn(parentBlock.getColumn("geom_torsion_id")); } /** * Code signals if the torsion angle is required for publication. * @return StrColumn */ public StrColumn getPublFlag() { return new DelegatingStrColumn(parentBlock.getColumn("geom_torsion_publ_flag")); } /** * Data item specifying the symmetry operation codes applied to the atom * sites involved in a specific geometric configuration. * * The symmetry code of each atom site as the symmetry-equivalent position * number 'n' and the cell translation number 'pqr'. These numbers are * combined to form the code 'n pqr' or n_pqr. * * The character string n_pqr is composed as follows: * * n refers to the symmetry operation that is applied to the * coordinates stored in _atom_site.fract_xyz. It must match * a number given in _space_group_symop.id (or one of its * aliases, such as _symmetry_equiv_pos_site_id). * * p, q and r refer to the translations that are subsequently * applied to the symmetry transformed coordinates to generate * the atom used in calculating the angle. These translations * (x,y,z) are related to (p,q,r) by the relations * p = 5 + x * q = 5 + y * r = 5 + z * @return StrColumn */ public StrColumn getSiteSymmetry1() { return new DelegatingStrColumn(parentBlock.getColumn("geom_torsion_site_symmetry_1")); } /** * Data item specifying the symmetry operation codes applied to the atom * sites involved in a specific geometric configuration. * * The symmetry code of each atom site as the symmetry-equivalent position * number 'n' and the cell translation number 'pqr'. These numbers are * combined to form the code 'n pqr' or n_pqr. * * The character string n_pqr is composed as follows: * * n refers to the symmetry operation that is applied to the * coordinates stored in _atom_site.fract_xyz. It must match * a number given in _space_group_symop.id (or one of its * aliases, such as _symmetry_equiv_pos_site_id). * * p, q and r refer to the translations that are subsequently * applied to the symmetry transformed coordinates to generate * the atom used in calculating the angle. These translations * (x,y,z) are related to (p,q,r) by the relations * p = 5 + x * q = 5 + y * r = 5 + z * @return StrColumn */ public StrColumn getSiteSymmetry2() { return new DelegatingStrColumn(parentBlock.getColumn("geom_torsion_site_symmetry_2")); } /** * Data item specifying the symmetry operation codes applied to the atom * sites involved in a specific geometric configuration. * * The symmetry code of each atom site as the symmetry-equivalent position * number 'n' and the cell translation number 'pqr'. These numbers are * combined to form the code 'n pqr' or n_pqr. * * The character string n_pqr is composed as follows: * * n refers to the symmetry operation that is applied to the * coordinates stored in _atom_site.fract_xyz. It must match * a number given in _space_group_symop.id (or one of its * aliases, such as _symmetry_equiv_pos_site_id). * * p, q and r refer to the translations that are subsequently * applied to the symmetry transformed coordinates to generate * the atom used in calculating the angle. These translations * (x,y,z) are related to (p,q,r) by the relations * p = 5 + x * q = 5 + y * r = 5 + z * @return StrColumn */ public StrColumn getSiteSymmetry3() { return new DelegatingStrColumn(parentBlock.getColumn("geom_torsion_site_symmetry_3")); } /** * Data item specifying the symmetry operation codes applied to the atom * sites involved in a specific geometric configuration. * * The symmetry code of each atom site as the symmetry-equivalent position * number 'n' and the cell translation number 'pqr'. These numbers are * combined to form the code 'n pqr' or n_pqr. * * The character string n_pqr is composed as follows: * * n refers to the symmetry operation that is applied to the * coordinates stored in _atom_site.fract_xyz. It must match * a number given in _space_group_symop.id (or one of its * aliases, such as _symmetry_equiv_pos_site_id). * * p, q and r refer to the translations that are subsequently * applied to the symmetry transformed coordinates to generate * the atom used in calculating the angle. These translations * (x,y,z) are related to (p,q,r) by the relations * p = 5 + x * q = 5 + y * r = 5 + z * @return StrColumn */ public StrColumn getSiteSymmetry4() { return new DelegatingStrColumn(parentBlock.getColumn("geom_torsion_site_symmetry_4")); } /** * Angle defined by the sites identified by _geom_torsion.id. * The torsion-angle definition should be that of Klyne and Prelog. * The vector direction *_label_2 to *_label_3 is the viewing * direction, and the torsion angle is the angle of twist required * to superimpose the projection of the vector between site 2 and * site 1 onto the projection of the vector between site 3 and * site 4. Clockwise torsions are positive, anticlockwise torsions * are negative. * Ref: Klyne, W. & Prelog, V. (1960). Experientia, 16, 521-523. * @return FloatColumn */ public FloatColumn getValue() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("geom_torsion_value", "geom_torsion_angle")); } /** * Angle defined by the sites identified by _geom_torsion.id. * The torsion-angle definition should be that of Klyne and Prelog. * The vector direction *_label_2 to *_label_3 is the viewing * direction, and the torsion angle is the angle of twist required * to superimpose the projection of the vector between site 2 and * site 1 onto the projection of the vector between site 3 and * site 4. Clockwise torsions are positive, anticlockwise torsions * are negative. * Ref: Klyne, W. & Prelog, V. (1960). Experientia, 16, 521-523. * @return FloatColumn */ public FloatColumn getAngle() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("geom_torsion_value", "geom_torsion_angle")); } /** * Standard uncertainty of _geom_torsion.angle. * @return FloatColumn */ public FloatColumn getValueEsd() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("geom_torsion_value_esd", "geom_torsion_angle_su")); } /** * Standard uncertainty of _geom_torsion.angle. * @return FloatColumn */ public FloatColumn getAngleSu() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("geom_torsion_value_esd", "geom_torsion_angle_su")); } /** * This label is a unique identifier for a particular site in the * asymmetric unit of the crystal unit cell. * @return StrColumn */ public StrColumn getAtomSiteId1() { return new DelegatingStrColumn(parentBlock.getAliasedColumn("geom_torsion_atom_site_id_1", "geom_torsion_atom_site_label_1")); } /** * This label is a unique identifier for a particular site in the * asymmetric unit of the crystal unit cell. * @return StrColumn */ public StrColumn getAtomSiteLabel1() { return new DelegatingStrColumn(parentBlock.getAliasedColumn("geom_torsion_atom_site_id_1", "geom_torsion_atom_site_label_1")); } /** * This label is a unique identifier for a particular site in the * asymmetric unit of the crystal unit cell. * @return StrColumn */ public StrColumn getAtomSiteId2() { return new DelegatingStrColumn(parentBlock.getAliasedColumn("geom_torsion_atom_site_id_2", "geom_torsion_atom_site_label_2")); } /** * This label is a unique identifier for a particular site in the * asymmetric unit of the crystal unit cell. * @return StrColumn */ public StrColumn getAtomSiteLabel2() { return new DelegatingStrColumn(parentBlock.getAliasedColumn("geom_torsion_atom_site_id_2", "geom_torsion_atom_site_label_2")); } /** * This label is a unique identifier for a particular site in the * asymmetric unit of the crystal unit cell. * @return StrColumn */ public StrColumn getAtomSiteId3() { return new DelegatingStrColumn(parentBlock.getAliasedColumn("geom_torsion_atom_site_id_3", "geom_torsion_atom_site_label_3")); } /** * This label is a unique identifier for a particular site in the * asymmetric unit of the crystal unit cell. * @return StrColumn */ public StrColumn getAtomSiteLabel3() { return new DelegatingStrColumn(parentBlock.getAliasedColumn("geom_torsion_atom_site_id_3", "geom_torsion_atom_site_label_3")); } /** * This label is a unique identifier for a particular site in the * asymmetric unit of the crystal unit cell. * @return StrColumn */ public StrColumn getAtomSiteId4() { return new DelegatingStrColumn(parentBlock.getAliasedColumn("geom_torsion_atom_site_id_4", "geom_torsion_atom_site_label_4")); } /** * This label is a unique identifier for a particular site in the * asymmetric unit of the crystal unit cell. * @return StrColumn */ public StrColumn getAtomSiteLabel4() { return new DelegatingStrColumn(parentBlock.getAliasedColumn("geom_torsion_atom_site_id_4", "geom_torsion_atom_site_label_4")); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/core/Journal.java000066400000000000000000000335151476632315300304220ustar00rootroot00000000000000package org.rcsb.cif.schema.core; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class Journal extends DelegatingCategory.DelegatingCifCoreCategory { private static final String NAME = "journal"; public Journal(CifCoreBlock parentBlock) { super(NAME, parentBlock); } /** * ASTM code assigned to journal. * @return StrColumn */ public StrColumn getCodenAstm() { return new DelegatingStrColumn(parentBlock.getColumn("journal_coden_astm")); } /** * Cambridge Cryst. Data Centre code assigned to journal. * @return StrColumn */ public StrColumn getCodenCambridge() { return new DelegatingStrColumn(parentBlock.getColumn("journal_coden_cambridge")); } /** * Journal data items are defined by the journal staff. * @return StrColumn */ public StrColumn getDataValidationNumber() { return new DelegatingStrColumn(parentBlock.getColumn("journal_data_validation_number")); } /** * Issue identifier within the journal. * @return StrColumn */ public StrColumn getIssue() { return new DelegatingStrColumn(parentBlock.getColumn("journal_issue")); } /** * Language of the publication. * @return StrColumn */ public StrColumn getLanguage() { return new DelegatingStrColumn(parentBlock.getColumn("journal_language")); } /** * Full name of the journal. * @return StrColumn */ public StrColumn getNameFull() { return new DelegatingStrColumn(parentBlock.getColumn("journal_name_full")); } /** * First page of the publication in the journal. * @return StrColumn */ public StrColumn getPageFirst() { return new DelegatingStrColumn(parentBlock.getColumn("journal_page_first")); } /** * Last page of the publication in the journal. * @return StrColumn */ public StrColumn getPageLast() { return new DelegatingStrColumn(parentBlock.getColumn("journal_page_last")); } /** * Category of the publication in the journal. * @return StrColumn */ public StrColumn getPaperCategory() { return new DelegatingStrColumn(parentBlock.getColumn("journal_paper_category")); } /** * DOI of the publication in the journal. * @return StrColumn */ public StrColumn getPaperDoi() { return new DelegatingStrColumn(parentBlock.getColumn("journal_paper_doi")); } /** * Article number that is used by some journals instead of a page range. * Usually applies to electronic-only journals. * @return StrColumn */ public StrColumn getPaperNumber() { return new DelegatingStrColumn(parentBlock.getColumn("journal_paper_number")); } /** * Number of pages in the journal article. * @return IntColumn */ public IntColumn getPaperPages() { return new DelegatingIntColumn(parentBlock.getColumn("journal_paper_pages")); } /** * The Uniform Resource Locator (URL) of the publication. * * The _journal.paper_DOI data item should be used in preference to this item * when possible. * @return StrColumn */ public StrColumn getPaperUrl() { return new DelegatingStrColumn(parentBlock.getColumn("journal_paper_url")); } /** * Number of the supplementary publication. * @return StrColumn */ public StrColumn getSupplPublNumber() { return new DelegatingStrColumn(parentBlock.getColumn("journal_suppl_publ_number")); } /** * Number of pages in the supplementary publication. * @return IntColumn */ public IntColumn getSupplPublPages() { return new DelegatingIntColumn(parentBlock.getColumn("journal_suppl_publ_pages")); } /** * Data validation number assigned to journal. * @return StrColumn */ public StrColumn getValidationNumber() { return new DelegatingStrColumn(parentBlock.getColumn("journal_validation_number")); } /** * Volume number of the publication. * @return IntColumn */ public IntColumn getVolume() { return new DelegatingIntColumn(parentBlock.getColumn("journal_volume")); } /** * Year of the publication. * @return IntColumn */ public IntColumn getYear() { return new DelegatingIntColumn(parentBlock.getColumn("journal_year")); } /** * The postal address of the coeditor. * @return StrColumn */ public StrColumn getCoeditorAddress() { return new DelegatingStrColumn(parentBlock.getColumn("journal_coeditor_address")); } /** * The postal address of the coeditor. * @return StrColumn */ public StrColumn getAddress() { return new DelegatingStrColumn(parentBlock.getColumn("journal_coeditor_address")); } /** * The coeditor identifier. * @return StrColumn */ public StrColumn getCoeditorCode() { return new DelegatingStrColumn(parentBlock.getColumn("journal_coeditor_code")); } /** * The coeditor identifier. * @return StrColumn */ public StrColumn getCode() { return new DelegatingStrColumn(parentBlock.getColumn("journal_coeditor_code")); } /** * The email address of the coeditor. * @return StrColumn */ public StrColumn getCoeditorEmail() { return new DelegatingStrColumn(parentBlock.getColumn("journal_coeditor_email")); } /** * The email address of the coeditor. * @return StrColumn */ public StrColumn getEmail() { return new DelegatingStrColumn(parentBlock.getColumn("journal_coeditor_email")); } /** * The fax number of the coeditor. * @return StrColumn */ public StrColumn getCoeditorFax() { return new DelegatingStrColumn(parentBlock.getColumn("journal_coeditor_fax")); } /** * The fax number of the coeditor. * @return StrColumn */ public StrColumn getFax() { return new DelegatingStrColumn(parentBlock.getColumn("journal_coeditor_fax")); } /** * The name of the coeditor. * @return StrColumn */ public StrColumn getCoeditorName() { return new DelegatingStrColumn(parentBlock.getColumn("journal_coeditor_name")); } /** * The name of the coeditor. * @return StrColumn */ public StrColumn getName() { return new DelegatingStrColumn(parentBlock.getColumn("journal_coeditor_name")); } /** * Notes on coeditor interaction wrt this publication. * @return StrColumn */ public StrColumn getCoeditorNotes() { return new DelegatingStrColumn(parentBlock.getColumn("journal_coeditor_notes")); } /** * Notes on coeditor interaction wrt this publication. * @return StrColumn */ public StrColumn getNotes() { return new DelegatingStrColumn(parentBlock.getColumn("journal_coeditor_notes")); } /** * The phone number of the coeditor. * @return StrColumn */ public StrColumn getCoeditorPhone() { return new DelegatingStrColumn(parentBlock.getColumn("journal_coeditor_phone")); } /** * The phone number of the coeditor. * @return StrColumn */ public StrColumn getPhone() { return new DelegatingStrColumn(parentBlock.getColumn("journal_coeditor_phone")); } /** * Date when the publication was accepted. * @return StrColumn */ public StrColumn getDateAccepted() { return new DelegatingStrColumn(parentBlock.getColumn("journal_date_accepted")); } /** * Date when the publication was accepted. * @return StrColumn */ public StrColumn getAccepted() { return new DelegatingStrColumn(parentBlock.getColumn("journal_date_accepted")); } /** * Date when the publication was received from the coeditor. * @return StrColumn */ public StrColumn getDateFromCoeditor() { return new DelegatingStrColumn(parentBlock.getColumn("journal_date_from_coeditor")); } /** * Date when the publication was received from the coeditor. * @return StrColumn */ public StrColumn getFromCoeditor() { return new DelegatingStrColumn(parentBlock.getColumn("journal_date_from_coeditor")); } /** * Date when the publication was last sent to the printers. * @return StrColumn */ public StrColumn getDatePrintersFinal() { return new DelegatingStrColumn(parentBlock.getColumn("journal_date_printers_final")); } /** * Date when the publication was last sent to the printers. * @return StrColumn */ public StrColumn getPrintersFinal() { return new DelegatingStrColumn(parentBlock.getColumn("journal_date_printers_final")); } /** * Date when the publication was first sent to the printers. * @return StrColumn */ public StrColumn getDatePrintersFirst() { return new DelegatingStrColumn(parentBlock.getColumn("journal_date_printers_first")); } /** * Date when the publication was first sent to the printers. * @return StrColumn */ public StrColumn getPrintersFirst() { return new DelegatingStrColumn(parentBlock.getColumn("journal_date_printers_first")); } /** * Date when the publication proofs were received. * @return StrColumn */ public StrColumn getDateProofsIn() { return new DelegatingStrColumn(parentBlock.getColumn("journal_date_proofs_in")); } /** * Date when the publication proofs were received. * @return StrColumn */ public StrColumn getProofsIn() { return new DelegatingStrColumn(parentBlock.getColumn("journal_date_proofs_in")); } /** * Date when the publication proofs were sent out. * @return StrColumn */ public StrColumn getDateProofsOut() { return new DelegatingStrColumn(parentBlock.getColumn("journal_date_proofs_out")); } /** * Date when the publication proofs were sent out. * @return StrColumn */ public StrColumn getProofsOut() { return new DelegatingStrColumn(parentBlock.getColumn("journal_date_proofs_out")); } /** * Date when the completed copyright was received. * @return StrColumn */ public StrColumn getDateRecdCopyright() { return new DelegatingStrColumn(parentBlock.getColumn("journal_date_recd_copyright")); } /** * Date when the completed copyright was received. * @return StrColumn */ public StrColumn getRecdCopyright() { return new DelegatingStrColumn(parentBlock.getColumn("journal_date_recd_copyright")); } /** * Date when the publication was received electronically. * @return StrColumn */ public StrColumn getDateRecdElectronic() { return new DelegatingStrColumn(parentBlock.getColumn("journal_date_recd_electronic")); } /** * Date when the publication was received electronically. * @return StrColumn */ public StrColumn getRecdElectronic() { return new DelegatingStrColumn(parentBlock.getColumn("journal_date_recd_electronic")); } /** * Date when the publication was received as hard copy. * @return StrColumn */ public StrColumn getDateRecdHardCopy() { return new DelegatingStrColumn(parentBlock.getColumn("journal_date_recd_hard_copy")); } /** * Date when the publication was received as hard copy. * @return StrColumn */ public StrColumn getRecdHardCopy() { return new DelegatingStrColumn(parentBlock.getColumn("journal_date_recd_hard_copy")); } /** * Date when the publication was sent to the coeditor. * @return StrColumn */ public StrColumn getDateToCoeditor() { return new DelegatingStrColumn(parentBlock.getColumn("journal_date_to_coeditor")); } /** * Date when the publication was sent to the coeditor. * @return StrColumn */ public StrColumn getToCoeditor() { return new DelegatingStrColumn(parentBlock.getColumn("journal_date_to_coeditor")); } /** * Postal address of the technical editor for this publication. * @return StrColumn */ public StrColumn getTecheditorAddress() { return new DelegatingStrColumn(parentBlock.getColumn("journal_techeditor_address")); } /** * Code of the technical editor for this publication. * @return StrColumn */ public StrColumn getTecheditorCode() { return new DelegatingStrColumn(parentBlock.getColumn("journal_techeditor_code")); } /** * Email address of the technical editor for this publication. * @return StrColumn */ public StrColumn getTecheditorEmail() { return new DelegatingStrColumn(parentBlock.getColumn("journal_techeditor_email")); } /** * Fax number of the technical editor for this publication. * @return StrColumn */ public StrColumn getTecheditorFax() { return new DelegatingStrColumn(parentBlock.getColumn("journal_techeditor_fax")); } /** * Name of the technical editor for this publication. * @return StrColumn */ public StrColumn getTecheditorName() { return new DelegatingStrColumn(parentBlock.getColumn("journal_techeditor_name")); } /** * Notes of the technical editor for this publication. * @return StrColumn */ public StrColumn getTecheditorNotes() { return new DelegatingStrColumn(parentBlock.getColumn("journal_techeditor_notes")); } /** * Phone number of the technical editor for this publication. * @return StrColumn */ public StrColumn getTecheditorPhone() { return new DelegatingStrColumn(parentBlock.getColumn("journal_techeditor_phone")); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/core/JournalCoeditor.java000066400000000000000000000036061476632315300321110ustar00rootroot00000000000000package org.rcsb.cif.schema.core; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class JournalCoeditor extends DelegatingCategory.DelegatingCifCoreCategory { private static final String NAME = "journal_coeditor"; public JournalCoeditor(CifCoreBlock parentBlock) { super(NAME, parentBlock); } /** * The postal address of the coeditor. * @return StrColumn */ public StrColumn getAddress() { return new DelegatingStrColumn(parentBlock.getColumn("journal_coeditor_address")); } /** * The coeditor identifier. * @return StrColumn */ public StrColumn getCode() { return new DelegatingStrColumn(parentBlock.getColumn("journal_coeditor_code")); } /** * The email address of the coeditor. * @return StrColumn */ public StrColumn getEmail() { return new DelegatingStrColumn(parentBlock.getColumn("journal_coeditor_email")); } /** * The fax number of the coeditor. * @return StrColumn */ public StrColumn getFax() { return new DelegatingStrColumn(parentBlock.getColumn("journal_coeditor_fax")); } /** * The name of the coeditor. * @return StrColumn */ public StrColumn getName() { return new DelegatingStrColumn(parentBlock.getColumn("journal_coeditor_name")); } /** * Notes on coeditor interaction wrt this publication. * @return StrColumn */ public StrColumn getNotes() { return new DelegatingStrColumn(parentBlock.getColumn("journal_coeditor_notes")); } /** * The phone number of the coeditor. * @return StrColumn */ public StrColumn getPhone() { return new DelegatingStrColumn(parentBlock.getColumn("journal_coeditor_phone")); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/core/JournalDate.java000066400000000000000000000054071476632315300312170ustar00rootroot00000000000000package org.rcsb.cif.schema.core; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class JournalDate extends DelegatingCategory.DelegatingCifCoreCategory { private static final String NAME = "journal_date"; public JournalDate(CifCoreBlock parentBlock) { super(NAME, parentBlock); } /** * Date when the publication was accepted. * @return StrColumn */ public StrColumn getAccepted() { return new DelegatingStrColumn(parentBlock.getColumn("journal_date_accepted")); } /** * Date when the publication was received from the coeditor. * @return StrColumn */ public StrColumn getFromCoeditor() { return new DelegatingStrColumn(parentBlock.getColumn("journal_date_from_coeditor")); } /** * Date when the publication was last sent to the printers. * @return StrColumn */ public StrColumn getPrintersFinal() { return new DelegatingStrColumn(parentBlock.getColumn("journal_date_printers_final")); } /** * Date when the publication was first sent to the printers. * @return StrColumn */ public StrColumn getPrintersFirst() { return new DelegatingStrColumn(parentBlock.getColumn("journal_date_printers_first")); } /** * Date when the publication proofs were received. * @return StrColumn */ public StrColumn getProofsIn() { return new DelegatingStrColumn(parentBlock.getColumn("journal_date_proofs_in")); } /** * Date when the publication proofs were sent out. * @return StrColumn */ public StrColumn getProofsOut() { return new DelegatingStrColumn(parentBlock.getColumn("journal_date_proofs_out")); } /** * Date when the completed copyright was received. * @return StrColumn */ public StrColumn getRecdCopyright() { return new DelegatingStrColumn(parentBlock.getColumn("journal_date_recd_copyright")); } /** * Date when the publication was received electronically. * @return StrColumn */ public StrColumn getRecdElectronic() { return new DelegatingStrColumn(parentBlock.getColumn("journal_date_recd_electronic")); } /** * Date when the publication was received as hard copy. * @return StrColumn */ public StrColumn getRecdHardCopy() { return new DelegatingStrColumn(parentBlock.getColumn("journal_date_recd_hard_copy")); } /** * Date when the publication was sent to the coeditor. * @return StrColumn */ public StrColumn getToCoeditor() { return new DelegatingStrColumn(parentBlock.getColumn("journal_date_to_coeditor")); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/core/JournalIndex.java000066400000000000000000000024301476632315300314020ustar00rootroot00000000000000package org.rcsb.cif.schema.core; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class JournalIndex extends DelegatingCategory.DelegatingCifCoreCategory { private static final String NAME = "journal_index"; public JournalIndex(CifCoreBlock parentBlock) { super(NAME, parentBlock); } /** * Unique identifier for a journal index entry. * @return StrColumn */ public StrColumn getId() { return new DelegatingStrColumn(parentBlock.getColumn("journal_index_id")); } /** * Sub-term index assigned for the publication. * @return StrColumn */ public StrColumn getSubterm() { return new DelegatingStrColumn(parentBlock.getColumn("journal_index_subterm")); } /** * Term index assigned for the publication. * @return StrColumn */ public StrColumn getTerm() { return new DelegatingStrColumn(parentBlock.getColumn("journal_index_term")); } /** * Type of index assigned for the publication. * @return StrColumn */ public StrColumn getType() { return new DelegatingStrColumn(parentBlock.getColumn("journal_index_type")); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/core/JournalTecheditor.java000066400000000000000000000040611476632315300324270ustar00rootroot00000000000000package org.rcsb.cif.schema.core; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class JournalTecheditor extends DelegatingCategory.DelegatingCifCoreCategory { private static final String NAME = "journal_techeditor"; public JournalTecheditor(CifCoreBlock parentBlock) { super(NAME, parentBlock); } /** * Postal address of the technical editor for this publication. * @return StrColumn */ public StrColumn getAddress() { return new DelegatingStrColumn(parentBlock.getColumn("journal_techeditor_address")); } /** * Code of the technical editor for this publication. * @return StrColumn */ public StrColumn getCode() { return new DelegatingStrColumn(parentBlock.getColumn("journal_techeditor_code")); } /** * Email address of the technical editor for this publication. * @return StrColumn */ public StrColumn getEmail() { return new DelegatingStrColumn(parentBlock.getColumn("journal_techeditor_email")); } /** * Fax number of the technical editor for this publication. * @return StrColumn */ public StrColumn getFax() { return new DelegatingStrColumn(parentBlock.getColumn("journal_techeditor_fax")); } /** * Name of the technical editor for this publication. * @return StrColumn */ public StrColumn getName() { return new DelegatingStrColumn(parentBlock.getColumn("journal_techeditor_name")); } /** * Notes of the technical editor for this publication. * @return StrColumn */ public StrColumn getNotes() { return new DelegatingStrColumn(parentBlock.getColumn("journal_techeditor_notes")); } /** * Phone number of the technical editor for this publication. * @return StrColumn */ public StrColumn getPhone() { return new DelegatingStrColumn(parentBlock.getColumn("journal_techeditor_phone")); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/core/ModelSite.java000066400000000000000000000146231476632315300306740ustar00rootroot00000000000000package org.rcsb.cif.schema.core; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class ModelSite extends DelegatingCategory.DelegatingCifCoreCategory { private static final String NAME = "model_site"; public ModelSite(CifCoreBlock parentBlock) { super(NAME, parentBlock); } /** * The set of three ADP eigenvalues for the associated eigenvectors * given by _model_site.ADP_eigenvectors. The eigenvalues are * sorted in order of magnitude with the largest first. * @return FloatColumn */ public FloatColumn getAdpEigenvalues() { return new DelegatingFloatColumn(parentBlock.getColumn("model_site_adp_eigenvalues")); } /** * Standard uncertainty of _model_site.ADP_eigenvalues. * @return FloatColumn */ public FloatColumn getAdpEigenvaluesSu() { return new DelegatingFloatColumn(parentBlock.getColumn("model_site_adp_eigenvalues_su")); } /** * The set of three ADP eigenvectors corresponding to the values * given in _model_site.ADP_eigenvalues. The eigenvectors are * contained in the rows of a matrix ordered from top to bottom * in order largest to smallest corresponding eigenvalue. The * eigenvector elements are direction cosines to the orthogonal * axes X,Y,Z. * @return FloatColumn */ public FloatColumn getAdpEigenvectors() { return new DelegatingFloatColumn(parentBlock.getColumn("model_site_adp_eigenvectors")); } /** * Standard uncertainty of _model_site.ADP_eigenvectors. * @return FloatColumn */ public FloatColumn getAdpEigenvectorsSu() { return new DelegatingFloatColumn(parentBlock.getColumn("model_site_adp_eigenvectors_su")); } /** * Matrix of dimensionless anisotropic atomic displacement parameters. * @return FloatColumn */ public FloatColumn getAdpMatrixBeta() { return new DelegatingFloatColumn(parentBlock.getColumn("model_site_adp_matrix_beta")); } /** * Standard uncertainty of _model_site.ADP_matrix_beta. * @return FloatColumn */ public FloatColumn getAdpMatrixBetaSu() { return new DelegatingFloatColumn(parentBlock.getColumn("model_site_adp_matrix_beta_su")); } /** * Vector of Cartesian (orthogonal angstrom) atom site coordinates. * @return FloatColumn */ public FloatColumn getCartnXyz() { return new DelegatingFloatColumn(parentBlock.getColumn("model_site_cartn_xyz")); } /** * Standard uncertainty of _model_site.Cartn_xyz. * @return FloatColumn */ public FloatColumn getCartnXyzSu() { return new DelegatingFloatColumn(parentBlock.getColumn("model_site_cartn_xyz_su")); } /** * Display colour code assigned to this atom site. Note that the * possible colours are enumerated in the colour_RGB list, and * the default code is enumerated in the colour_hue list. * @return StrColumn */ public StrColumn getDisplayColour() { return new DelegatingStrColumn(parentBlock.getColumn("model_site_display_colour")); } /** * Vector of fractional atom site coordinates. * @return FloatColumn */ public FloatColumn getFractXyz() { return new DelegatingFloatColumn(parentBlock.getColumn("model_site_fract_xyz")); } /** * Standard uncertainty of _model_site.fract_xyz. * @return FloatColumn */ public FloatColumn getFractXyzSu() { return new DelegatingFloatColumn(parentBlock.getColumn("model_site_fract_xyz_su")); } /** * An identifier for the model site that is unique within its loop. * @return StrColumn */ public StrColumn getId() { return new DelegatingStrColumn(parentBlock.getColumn("model_site_id")); } /** * Index number of an atomic site in the connected molecule. * @return IntColumn */ public IntColumn getIndex() { return new DelegatingIntColumn(parentBlock.getColumn("model_site_index")); } /** * Code identifies a site in the ATOM_SITE category of data. * @return StrColumn */ public StrColumn getLabel() { return new DelegatingStrColumn(parentBlock.getColumn("model_site_label")); } /** * Index number of distinct molecules in the cell, not related by symmetry. * @return IntColumn */ public IntColumn getMoleIndex() { return new DelegatingIntColumn(parentBlock.getColumn("model_site_mole_index")); } /** * Atomic radius of atom located at this site. * @return FloatColumn */ public FloatColumn getRadiusBond() { return new DelegatingFloatColumn(parentBlock.getColumn("model_site_radius_bond")); } /** * Atomic contact radius of atom specie located at this site. * @return FloatColumn */ public FloatColumn getRadiusContact() { return new DelegatingFloatColumn(parentBlock.getColumn("model_site_radius_contact")); } /** * Data item specifying the symmetry operation codes applied to the atom * sites involved in a specific geometric configuration. * * The symmetry code of each atom site as the symmetry-equivalent position * number 'n' and the cell translation number 'pqr'. These numbers are * combined to form the code 'n pqr' or n_pqr. * * The character string n_pqr is composed as follows: * * n refers to the symmetry operation that is applied to the * coordinates stored in _atom_site.fract_xyz. It must match * a number given in _space_group_symop.id (or one of its * aliases, such as _symmetry_equiv_pos_site_id). * * p, q and r refer to the translations that are subsequently * applied to the symmetry transformed coordinates to generate * the atom used in calculating the angle. These translations * (x,y,z) are related to (p,q,r) by the relations * p = 5 + x * q = 5 + y * r = 5 + z * @return StrColumn */ public StrColumn getSymop() { return new DelegatingStrColumn(parentBlock.getColumn("model_site_symop")); } /** * Code to identify the atom specie(s) occupying this site. * @return StrColumn */ public StrColumn getTypeSymbol() { return new DelegatingStrColumn(parentBlock.getColumn("model_site_type_symbol")); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/core/Publ.java000066400000000000000000000436171476632315300277160ustar00rootroot00000000000000package org.rcsb.cif.schema.core; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class Publ extends DelegatingCategory.DelegatingCifCoreCategory { private static final String NAME = "publ"; public Publ(CifCoreBlock parentBlock) { super(NAME, parentBlock); } /** * A letter submitted to the journal editor by the contact author. * @return StrColumn */ public StrColumn getContactLetter() { return new DelegatingStrColumn(parentBlock.getColumn("publ_contact_letter")); } /** * The address of the author submitting the manuscript and * data block. This is the person contacted by the journal * editorial staff. * @return StrColumn */ public StrColumn getContactAuthorAddress() { return new DelegatingStrColumn(parentBlock.getColumn("publ_contact_author_address")); } /** * The address of the author submitting the manuscript and * data block. This is the person contacted by the journal * editorial staff. * @return StrColumn */ public StrColumn getAddress() { return new DelegatingStrColumn(parentBlock.getColumn("publ_contact_author_address")); } /** * DEPRECATED. The _publ_contact_author.name and _publ_contact_author.address * data items should be used instead of this item. * * The name and address of the author submitting the manuscript and data block. * This is the person contacted by the journal editorial staff. * @return StrColumn */ public StrColumn getContactAuthor() { return new DelegatingStrColumn(parentBlock.getAliasedColumn("publ_contact_author", "publ_contact_author_contact_details")); } /** * DEPRECATED. The _publ_contact_author.name and _publ_contact_author.address * data items should be used instead of this item. * * The name and address of the author submitting the manuscript and data block. * This is the person contacted by the journal editorial staff. * @return StrColumn */ public StrColumn getContactDetails() { return new DelegatingStrColumn(parentBlock.getAliasedColumn("publ_contact_author", "publ_contact_author_contact_details")); } /** * E-mail address in a form recognizable to international networks. * The format of e-mail addresses is given in Section 3.4, Address * Specification, of Internet Message Format, RFC 2822, P. Resnick * (Editor), Network Standards Group, April 2001. * @return StrColumn */ public StrColumn getContactAuthorEmail() { return new DelegatingStrColumn(parentBlock.getColumn("publ_contact_author_email")); } /** * E-mail address in a form recognizable to international networks. * The format of e-mail addresses is given in Section 3.4, Address * Specification, of Internet Message Format, RFC 2822, P. Resnick * (Editor), Network Standards Group, April 2001. * @return StrColumn */ public StrColumn getEmail() { return new DelegatingStrColumn(parentBlock.getColumn("publ_contact_author_email")); } /** * Facsimile telephone number of the author submitting the manuscript * and data block. * The recommended style is the international dialing prefix, followed * by the area code in parentheses, followed by the local number with * no spaces. The earlier convention of including the international * dialing prefix in parentheses is no longer recommended. * @return StrColumn */ public StrColumn getContactAuthorFax() { return new DelegatingStrColumn(parentBlock.getColumn("publ_contact_author_fax")); } /** * Facsimile telephone number of the author submitting the manuscript * and data block. * The recommended style is the international dialing prefix, followed * by the area code in parentheses, followed by the local number with * no spaces. The earlier convention of including the international * dialing prefix in parentheses is no longer recommended. * @return StrColumn */ public StrColumn getFax() { return new DelegatingStrColumn(parentBlock.getColumn("publ_contact_author_fax")); } /** * The name of the author(s) submitting the manuscript and * data block. This is the person contacted by the journal * editorial staff. * @return StrColumn */ public StrColumn getContactAuthorName() { return new DelegatingStrColumn(parentBlock.getColumn("publ_contact_author_name")); } /** * The name of the author(s) submitting the manuscript and * data block. This is the person contacted by the journal * editorial staff. * @return StrColumn */ public StrColumn getName() { return new DelegatingStrColumn(parentBlock.getColumn("publ_contact_author_name")); } /** * Telephone number of author submitting the manuscript and data block. * The recommended style is the international dialing prefix, * followed by the area code in parentheses, followed by the * local number and any extension number prefixed by 'x', with * no spaces. The earlier convention of including the international * dialing prefix in parentheses is no longer recommended. * @return StrColumn */ public StrColumn getContactAuthorPhone() { return new DelegatingStrColumn(parentBlock.getColumn("publ_contact_author_phone")); } /** * Telephone number of author submitting the manuscript and data block. * The recommended style is the international dialing prefix, * followed by the area code in parentheses, followed by the * local number and any extension number prefixed by 'x', with * no spaces. The earlier convention of including the international * dialing prefix in parentheses is no longer recommended. * @return StrColumn */ public StrColumn getPhone() { return new DelegatingStrColumn(parentBlock.getColumn("publ_contact_author_phone")); } /** * A description of the word processor package and computer used to * create the manuscript stored as _publ_manuscript.processed. * @return StrColumn */ public StrColumn getManuscriptCreation() { return new DelegatingStrColumn(parentBlock.getColumn("publ_manuscript_creation")); } /** * A description of the word processor package and computer used to * create the manuscript stored as _publ_manuscript.processed. * @return StrColumn */ public StrColumn getCreation() { return new DelegatingStrColumn(parentBlock.getColumn("publ_manuscript_creation")); } /** * The full manuscript of a paper (excluding possibly the figures * and the tables) output in ASCII characters from a word processor. * Information about the generation of this data item must be * specified in the data item _publ_manuscript.creation. * @return StrColumn */ public StrColumn getManuscriptProcessed() { return new DelegatingStrColumn(parentBlock.getColumn("publ_manuscript_processed")); } /** * The full manuscript of a paper (excluding possibly the figures * and the tables) output in ASCII characters from a word processor. * Information about the generation of this data item must be * specified in the data item _publ_manuscript.creation. * @return StrColumn */ public StrColumn getProcessed() { return new DelegatingStrColumn(parentBlock.getColumn("publ_manuscript_processed")); } /** * The full manuscript of a paper (excluding figures and possibly * the tables) output as standard ASCII text. * @return StrColumn */ public StrColumn getManuscriptText() { return new DelegatingStrColumn(parentBlock.getColumn("publ_manuscript_text")); } /** * The full manuscript of a paper (excluding figures and possibly * the tables) output as standard ASCII text. * @return StrColumn */ public StrColumn getText() { return new DelegatingStrColumn(parentBlock.getColumn("publ_manuscript_text")); } /** * The category of paper submitted. For submission to Acta * Crystallographica Section C or Acta Crystallographica * Section E, ONLY those codes indicated for use with those * journals should be used. * @return StrColumn */ public StrColumn getRequestedCategory() { return new DelegatingStrColumn(parentBlock.getColumn("publ_requested_category")); } /** * The category of paper submitted. For submission to Acta * Crystallographica Section C or Acta Crystallographica * Section E, ONLY those codes indicated for use with those * journals should be used. * @return StrColumn */ public StrColumn getCategory() { return new DelegatingStrColumn(parentBlock.getColumn("publ_requested_category")); } /** * The name of the coeditor whom the authors would like to * process the submitted manuscript. * @return StrColumn */ public StrColumn getRequestedCoeditorName() { return new DelegatingStrColumn(parentBlock.getColumn("publ_requested_coeditor_name")); } /** * The name of the coeditor whom the authors would like to * process the submitted manuscript. * @return StrColumn */ public StrColumn getCoeditorName() { return new DelegatingStrColumn(parentBlock.getColumn("publ_requested_coeditor_name")); } /** * Name of the journal to which the manuscript is being submitted. * @return StrColumn */ public StrColumn getRequestedJournal() { return new DelegatingStrColumn(parentBlock.getColumn("publ_requested_journal")); } /** * Name of the journal to which the manuscript is being submitted. * @return StrColumn */ public StrColumn getJournal() { return new DelegatingStrColumn(parentBlock.getColumn("publ_requested_journal")); } /** * The abstract of the submitted paper. * @return StrColumn */ public StrColumn getSectionAbstract() { return new DelegatingStrColumn(parentBlock.getColumn("publ_section_abstract")); } /** * The abstract of the submitted paper. * @return StrColumn */ public StrColumn getAbstract() { return new DelegatingStrColumn(parentBlock.getColumn("publ_section_abstract")); } /** * The acknowledgements section of the submitted paper. * @return StrColumn */ public StrColumn getSectionAcknowledgements() { return new DelegatingStrColumn(parentBlock.getColumn("publ_section_acknowledgements")); } /** * The acknowledgements section of the submitted paper. * @return StrColumn */ public StrColumn getAcknowledgements() { return new DelegatingStrColumn(parentBlock.getColumn("publ_section_acknowledgements")); } /** * The comment section of the submitted paper. * @return StrColumn */ public StrColumn getSectionComment() { return new DelegatingStrColumn(parentBlock.getColumn("publ_section_comment")); } /** * The comment section of the submitted paper. * @return StrColumn */ public StrColumn getComment() { return new DelegatingStrColumn(parentBlock.getColumn("publ_section_comment")); } /** * The discussion section of the submitted paper. * @return StrColumn */ public StrColumn getSectionDiscussion() { return new DelegatingStrColumn(parentBlock.getColumn("publ_section_discussion")); } /** * The discussion section of the submitted paper. * @return StrColumn */ public StrColumn getDiscussion() { return new DelegatingStrColumn(parentBlock.getColumn("publ_section_discussion")); } /** * The experimental section of the submitted paper. * @return StrColumn */ public StrColumn getSectionExperimental() { return new DelegatingStrColumn(parentBlock.getColumn("publ_section_experimental")); } /** * The experimental section of the submitted paper. * @return StrColumn */ public StrColumn getExperimental() { return new DelegatingStrColumn(parentBlock.getColumn("publ_section_experimental")); } /** * The experimental preparation section of the submitted paper. * @return StrColumn */ public StrColumn getSectionExptlPrep() { return new DelegatingStrColumn(parentBlock.getColumn("publ_section_exptl_prep")); } /** * The experimental preparation section of the submitted paper. * @return StrColumn */ public StrColumn getExptlPrep() { return new DelegatingStrColumn(parentBlock.getColumn("publ_section_exptl_prep")); } /** * The experimental refinement section of the submitted paper. * @return StrColumn */ public StrColumn getSectionExptlRefinement() { return new DelegatingStrColumn(parentBlock.getColumn("publ_section_exptl_refinement")); } /** * The experimental refinement section of the submitted paper. * @return StrColumn */ public StrColumn getExptlRefinement() { return new DelegatingStrColumn(parentBlock.getColumn("publ_section_exptl_refinement")); } /** * The experimental solution section of the submitted paper. * @return StrColumn */ public StrColumn getSectionExptlSolution() { return new DelegatingStrColumn(parentBlock.getColumn("publ_section_exptl_solution")); } /** * The experimental solution section of the submitted paper. * @return StrColumn */ public StrColumn getExptlSolution() { return new DelegatingStrColumn(parentBlock.getColumn("publ_section_exptl_solution")); } /** * The figure captions of the submitted paper. * @return StrColumn */ public StrColumn getSectionFigureCaptions() { return new DelegatingStrColumn(parentBlock.getColumn("publ_section_figure_captions")); } /** * The figure captions of the submitted paper. * @return StrColumn */ public StrColumn getFigureCaptions() { return new DelegatingStrColumn(parentBlock.getColumn("publ_section_figure_captions")); } /** * The introduction section of the submitted paper. * @return StrColumn */ public StrColumn getSectionIntroduction() { return new DelegatingStrColumn(parentBlock.getColumn("publ_section_introduction")); } /** * The introduction section of the submitted paper. * @return StrColumn */ public StrColumn getIntroduction() { return new DelegatingStrColumn(parentBlock.getColumn("publ_section_introduction")); } /** * The keywords of the submitted paper. * @return StrColumn */ public StrColumn getSectionKeywords() { return new DelegatingStrColumn(parentBlock.getColumn("publ_section_keywords")); } /** * The keywords of the submitted paper. * @return StrColumn */ public StrColumn getKeywords() { return new DelegatingStrColumn(parentBlock.getColumn("publ_section_keywords")); } /** * The references section of the submitted paper. * @return StrColumn */ public StrColumn getSectionReferences() { return new DelegatingStrColumn(parentBlock.getColumn("publ_section_references")); } /** * The references section of the submitted paper. * @return StrColumn */ public StrColumn getReferences() { return new DelegatingStrColumn(parentBlock.getColumn("publ_section_references")); } /** * The related literature section of the submitted paper. * @return StrColumn */ public StrColumn getSectionRelatedLiterature() { return new DelegatingStrColumn(parentBlock.getColumn("publ_section_related_literature")); } /** * The related literature section of the submitted paper. * @return StrColumn */ public StrColumn getRelatedLiterature() { return new DelegatingStrColumn(parentBlock.getColumn("publ_section_related_literature")); } /** * The synopsis of the submitted paper. * @return StrColumn */ public StrColumn getSectionSynopsis() { return new DelegatingStrColumn(parentBlock.getColumn("publ_section_synopsis")); } /** * The synopsis of the submitted paper. * @return StrColumn */ public StrColumn getSynopsis() { return new DelegatingStrColumn(parentBlock.getColumn("publ_section_synopsis")); } /** * The table legends of the submitted paper. * @return StrColumn */ public StrColumn getSectionTableLegends() { return new DelegatingStrColumn(parentBlock.getColumn("publ_section_table_legends")); } /** * The table legends of the submitted paper. * @return StrColumn */ public StrColumn getTableLegends() { return new DelegatingStrColumn(parentBlock.getColumn("publ_section_table_legends")); } /** * The full title of the submitted paper. * @return StrColumn */ public StrColumn getSectionTitle() { return new DelegatingStrColumn(parentBlock.getColumn("publ_section_title")); } /** * The full title of the submitted paper. * @return StrColumn */ public StrColumn getTitle() { return new DelegatingStrColumn(parentBlock.getColumn("publ_section_title")); } /** * Footnote (if any) to the title of the submitted paper. * @return StrColumn */ public StrColumn getSectionTitleFootnote() { return new DelegatingStrColumn(parentBlock.getColumn("publ_section_title_footnote")); } /** * Footnote (if any) to the title of the submitted paper. * @return StrColumn */ public StrColumn getTitleFootnote() { return new DelegatingStrColumn(parentBlock.getColumn("publ_section_title_footnote")); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/core/PublAuthor.java000066400000000000000000000075141476632315300310750ustar00rootroot00000000000000package org.rcsb.cif.schema.core; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PublAuthor extends DelegatingCategory.DelegatingCifCoreCategory { private static final String NAME = "publ_author"; public PublAuthor(CifCoreBlock parentBlock) { super(NAME, parentBlock); } /** * The address of a publication author. If there is more than one * author, this will be looped with _publ_author.name. * @return StrColumn */ public StrColumn getAddress() { return new DelegatingStrColumn(parentBlock.getColumn("publ_author_address")); } /** * The e-mail address of a publication author. If there is more * than one author, this will be looped with _publ_author.name. * The format of e-mail addresses is given in Section 3.4, Address * Specification, of Internet Message Format, RFC 2822, P. Resnick * (Editor), Network Standards Group, April 2001. * @return StrColumn */ public StrColumn getEmail() { return new DelegatingStrColumn(parentBlock.getColumn("publ_author_email")); } /** * A footnote accompanying an author's name in the list of authors * of a paper. Typically indicates sabbatical address, additional * affiliations or date of decease. * @return StrColumn */ public StrColumn getFootnote() { return new DelegatingStrColumn(parentBlock.getColumn("publ_author_footnote")); } /** * Arbitrary identifier for this author. * @return StrColumn */ public StrColumn getId() { return new DelegatingStrColumn(parentBlock.getColumn("publ_author_id")); } /** * Identifier corresponding to this author in the AUDIT_AUTHOR category list, * if present. * @return StrColumn */ public StrColumn getIdAudit() { return new DelegatingStrColumn(parentBlock.getColumn("publ_author_id_audit")); } /** * Identifier in the IUCr contact database of a publication * author. This identifier may be available from the World * Directory of Crystallographers (http://wdc.iucr.org). * @return StrColumn */ public StrColumn getIdIucr() { return new DelegatingStrColumn(parentBlock.getColumn("publ_author_id_iucr")); } /** * Identifier in the ORCID Registry of a publication * author. ORCID is an open, non-profit, community-driven * service to provide a registry of unique researcher * identifiers (https://orcid.org/). * @return StrColumn */ public StrColumn getIdOrcid() { return new DelegatingStrColumn(parentBlock.getColumn("publ_author_id_orcid")); } /** * The name of a publication author. If there are multiple authors, * this will be looped with _publ_author.address. The family * name(s), followed by a comma and including any dynastic * components, precedes the first names or initials. For authors * with only one name, provide the full name without abbreviation. * @return StrColumn */ public StrColumn getName() { return new DelegatingStrColumn(parentBlock.getColumn("publ_author_name")); } /** * Telephone number of the author submitting the manuscript and * data block. * * The recommended style starts with the international dialing * prefix, followed by the area code in parentheses, followed by the * local number and any extension number prefixed by 'x', * with no spaces. The earlier convention of including * the international dialing prefix in parentheses is no longer * recommended. * @return StrColumn */ public StrColumn getPhone() { return new DelegatingStrColumn(parentBlock.getColumn("publ_author_phone")); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/core/PublBody.java000066400000000000000000000031311476632315300305170ustar00rootroot00000000000000package org.rcsb.cif.schema.core; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PublBody extends DelegatingCategory.DelegatingCifCoreCategory { private static final String NAME = "publ_body"; public PublBody(CifCoreBlock parentBlock) { super(NAME, parentBlock); } /** * A text section of a submitted paper. * @return StrColumn */ public StrColumn getContents() { return new DelegatingStrColumn(parentBlock.getColumn("publ_body_contents")); } /** * The functional role of the associated text section. * @return StrColumn */ public StrColumn getElement() { return new DelegatingStrColumn(parentBlock.getColumn("publ_body_element")); } /** * Enumerated state indicating the appropriate typesetting * conventions for accented characters and special symbols * in the text section. * @return StrColumn */ public StrColumn getFormat() { return new DelegatingStrColumn(parentBlock.getColumn("publ_body_format")); } /** * Unique identifier for each part of the body of the paper. * @return StrColumn */ public StrColumn getLabel() { return new DelegatingStrColumn(parentBlock.getColumn("publ_body_label")); } /** * Title of the associated section of text. * @return StrColumn */ public StrColumn getTitle() { return new DelegatingStrColumn(parentBlock.getColumn("publ_body_title")); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/core/PublContactAuthor.java000066400000000000000000000102141476632315300324000ustar00rootroot00000000000000package org.rcsb.cif.schema.core; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PublContactAuthor extends DelegatingCategory.DelegatingCifCoreCategory { private static final String NAME = "publ_contact_author"; public PublContactAuthor(CifCoreBlock parentBlock) { super(NAME, parentBlock); } /** * Arbitrary identifier for this author. * @return StrColumn */ public StrColumn getId() { return new DelegatingStrColumn(parentBlock.getColumn("publ_contact_author_id")); } /** * Identifier in the IUCr contact database of the author submitting * the manuscript and data block. This identifier may be available * from the World Directory of Crystallographers (https://wdc.iucr.org/). * @return StrColumn */ public StrColumn getIdIucr() { return new DelegatingStrColumn(parentBlock.getColumn("publ_contact_author_id_iucr")); } /** * Identifier in the ORCID Registry of the author submitting * the manuscript and data block. ORCID is an open, non-profit, * community-driven service to provide a registry of unique * researcher identifiers (https://orcid.org/). * @return StrColumn */ public StrColumn getIdOrcid() { return new DelegatingStrColumn(parentBlock.getColumn("publ_contact_author_id_orcid")); } /** * The address of the author submitting the manuscript and * data block. This is the person contacted by the journal * editorial staff. * @return StrColumn */ public StrColumn getAddress() { return new DelegatingStrColumn(parentBlock.getColumn("publ_contact_author_address")); } /** * DEPRECATED. The _publ_contact_author.name and _publ_contact_author.address * data items should be used instead of this item. * * The name and address of the author submitting the manuscript and data block. * This is the person contacted by the journal editorial staff. * @return StrColumn */ public StrColumn getContactDetails() { return new DelegatingStrColumn(parentBlock.getAliasedColumn("publ_contact_author", "publ_contact_author_contact_details")); } /** * E-mail address in a form recognizable to international networks. * The format of e-mail addresses is given in Section 3.4, Address * Specification, of Internet Message Format, RFC 2822, P. Resnick * (Editor), Network Standards Group, April 2001. * @return StrColumn */ public StrColumn getEmail() { return new DelegatingStrColumn(parentBlock.getColumn("publ_contact_author_email")); } /** * Facsimile telephone number of the author submitting the manuscript * and data block. * The recommended style is the international dialing prefix, followed * by the area code in parentheses, followed by the local number with * no spaces. The earlier convention of including the international * dialing prefix in parentheses is no longer recommended. * @return StrColumn */ public StrColumn getFax() { return new DelegatingStrColumn(parentBlock.getColumn("publ_contact_author_fax")); } /** * The name of the author(s) submitting the manuscript and * data block. This is the person contacted by the journal * editorial staff. * @return StrColumn */ public StrColumn getName() { return new DelegatingStrColumn(parentBlock.getColumn("publ_contact_author_name")); } /** * Telephone number of author submitting the manuscript and data block. * The recommended style is the international dialing prefix, * followed by the area code in parentheses, followed by the * local number and any extension number prefixed by 'x', with * no spaces. The earlier convention of including the international * dialing prefix in parentheses is no longer recommended. * @return StrColumn */ public StrColumn getPhone() { return new DelegatingStrColumn(parentBlock.getColumn("publ_contact_author_phone")); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/core/PublManuscript.java000066400000000000000000000027241476632315300317560ustar00rootroot00000000000000package org.rcsb.cif.schema.core; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PublManuscript extends DelegatingCategory.DelegatingCifCoreCategory { private static final String NAME = "publ_manuscript"; public PublManuscript(CifCoreBlock parentBlock) { super(NAME, parentBlock); } /** * A description of the word processor package and computer used to * create the manuscript stored as _publ_manuscript.processed. * @return StrColumn */ public StrColumn getCreation() { return new DelegatingStrColumn(parentBlock.getColumn("publ_manuscript_creation")); } /** * The full manuscript of a paper (excluding possibly the figures * and the tables) output in ASCII characters from a word processor. * Information about the generation of this data item must be * specified in the data item _publ_manuscript.creation. * @return StrColumn */ public StrColumn getProcessed() { return new DelegatingStrColumn(parentBlock.getColumn("publ_manuscript_processed")); } /** * The full manuscript of a paper (excluding figures and possibly * the tables) output as standard ASCII text. * @return StrColumn */ public StrColumn getText() { return new DelegatingStrColumn(parentBlock.getColumn("publ_manuscript_text")); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/core/PublManuscriptIncl.java000066400000000000000000000053131476632315300325610ustar00rootroot00000000000000package org.rcsb.cif.schema.core; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PublManuscriptIncl extends DelegatingCategory.DelegatingCifCoreCategory { private static final String NAME = "publ_manuscript_incl"; public PublManuscriptIncl(CifCoreBlock parentBlock) { super(NAME, parentBlock); } /** * Yes/No flags whether the corresponding data item marked for inclusion * in a journal request list is a standard CIF definition or not. * @return StrColumn */ public StrColumn getExtraDefn() { return new DelegatingStrColumn(parentBlock.getColumn("publ_manuscript_incl_extra_defn")); } /** * Yes/No flags whether the corresponding data item marked for inclusion * in a journal request list is a standard CIF definition or not. * @return StrColumn */ public StrColumn getDefn() { return new DelegatingStrColumn(parentBlock.getColumn("publ_manuscript_incl_extra_defn")); } /** * A short note indicating the reason why the author wishes the * corresponding data item marked for inclusion in the journal * request list to be published. * @return StrColumn */ public StrColumn getExtraInfo() { return new DelegatingStrColumn(parentBlock.getColumn("publ_manuscript_incl_extra_info")); } /** * A short note indicating the reason why the author wishes the * corresponding data item marked for inclusion in the journal * request list to be published. * @return StrColumn */ public StrColumn getInfo() { return new DelegatingStrColumn(parentBlock.getColumn("publ_manuscript_incl_extra_info")); } /** * The data name (i.e. Tag) of a specific data item included in the * manuscript which is not normally requested by the journal. The values * of this item are the extra data names (which MUST be enclosed * in single quotes) that will be added to the journal request list. * @return StrColumn */ public StrColumn getExtraItem() { return new DelegatingStrColumn(parentBlock.getColumn("publ_manuscript_incl_extra_item")); } /** * The data name (i.e. Tag) of a specific data item included in the * manuscript which is not normally requested by the journal. The values * of this item are the extra data names (which MUST be enclosed * in single quotes) that will be added to the journal request list. * @return StrColumn */ public StrColumn getItem() { return new DelegatingStrColumn(parentBlock.getColumn("publ_manuscript_incl_extra_item")); } }PublManuscriptInclExtra.java000066400000000000000000000031211476632315300335010ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/corepackage org.rcsb.cif.schema.core; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PublManuscriptInclExtra extends DelegatingCategory.DelegatingCifCoreCategory { private static final String NAME = "publ_manuscript_incl_extra"; public PublManuscriptInclExtra(CifCoreBlock parentBlock) { super(NAME, parentBlock); } /** * Yes/No flags whether the corresponding data item marked for inclusion * in a journal request list is a standard CIF definition or not. * @return StrColumn */ public StrColumn getDefn() { return new DelegatingStrColumn(parentBlock.getColumn("publ_manuscript_incl_extra_defn")); } /** * A short note indicating the reason why the author wishes the * corresponding data item marked for inclusion in the journal * request list to be published. * @return StrColumn */ public StrColumn getInfo() { return new DelegatingStrColumn(parentBlock.getColumn("publ_manuscript_incl_extra_info")); } /** * The data name (i.e. Tag) of a specific data item included in the * manuscript which is not normally requested by the journal. The values * of this item are the extra data names (which MUST be enclosed * in single quotes) that will be added to the journal request list. * @return StrColumn */ public StrColumn getItem() { return new DelegatingStrColumn(parentBlock.getColumn("publ_manuscript_incl_extra_item")); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/core/PublRequested.java000066400000000000000000000025251476632315300315710ustar00rootroot00000000000000package org.rcsb.cif.schema.core; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PublRequested extends DelegatingCategory.DelegatingCifCoreCategory { private static final String NAME = "publ_requested"; public PublRequested(CifCoreBlock parentBlock) { super(NAME, parentBlock); } /** * The category of paper submitted. For submission to Acta * Crystallographica Section C or Acta Crystallographica * Section E, ONLY those codes indicated for use with those * journals should be used. * @return StrColumn */ public StrColumn getCategory() { return new DelegatingStrColumn(parentBlock.getColumn("publ_requested_category")); } /** * The name of the coeditor whom the authors would like to * process the submitted manuscript. * @return StrColumn */ public StrColumn getCoeditorName() { return new DelegatingStrColumn(parentBlock.getColumn("publ_requested_coeditor_name")); } /** * Name of the journal to which the manuscript is being submitted. * @return StrColumn */ public StrColumn getJournal() { return new DelegatingStrColumn(parentBlock.getColumn("publ_requested_journal")); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/core/PublSection.java000066400000000000000000000105031476632315300312270ustar00rootroot00000000000000package org.rcsb.cif.schema.core; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PublSection extends DelegatingCategory.DelegatingCifCoreCategory { private static final String NAME = "publ_section"; public PublSection(CifCoreBlock parentBlock) { super(NAME, parentBlock); } /** * The abstract of the submitted paper. * @return StrColumn */ public StrColumn getAbstract() { return new DelegatingStrColumn(parentBlock.getColumn("publ_section_abstract")); } /** * The acknowledgements section of the submitted paper. * @return StrColumn */ public StrColumn getAcknowledgements() { return new DelegatingStrColumn(parentBlock.getColumn("publ_section_acknowledgements")); } /** * The comment section of the submitted paper. * @return StrColumn */ public StrColumn getComment() { return new DelegatingStrColumn(parentBlock.getColumn("publ_section_comment")); } /** * The discussion section of the submitted paper. * @return StrColumn */ public StrColumn getDiscussion() { return new DelegatingStrColumn(parentBlock.getColumn("publ_section_discussion")); } /** * The experimental section of the submitted paper. * @return StrColumn */ public StrColumn getExperimental() { return new DelegatingStrColumn(parentBlock.getColumn("publ_section_experimental")); } /** * The experimental preparation section of the submitted paper. * @return StrColumn */ public StrColumn getExptlPrep() { return new DelegatingStrColumn(parentBlock.getColumn("publ_section_exptl_prep")); } /** * The experimental refinement section of the submitted paper. * @return StrColumn */ public StrColumn getExptlRefinement() { return new DelegatingStrColumn(parentBlock.getColumn("publ_section_exptl_refinement")); } /** * The experimental solution section of the submitted paper. * @return StrColumn */ public StrColumn getExptlSolution() { return new DelegatingStrColumn(parentBlock.getColumn("publ_section_exptl_solution")); } /** * The figure captions of the submitted paper. * @return StrColumn */ public StrColumn getFigureCaptions() { return new DelegatingStrColumn(parentBlock.getColumn("publ_section_figure_captions")); } /** * The introduction section of the submitted paper. * @return StrColumn */ public StrColumn getIntroduction() { return new DelegatingStrColumn(parentBlock.getColumn("publ_section_introduction")); } /** * The keywords of the submitted paper. * @return StrColumn */ public StrColumn getKeywords() { return new DelegatingStrColumn(parentBlock.getColumn("publ_section_keywords")); } /** * The references section of the submitted paper. * @return StrColumn */ public StrColumn getReferences() { return new DelegatingStrColumn(parentBlock.getColumn("publ_section_references")); } /** * The related literature section of the submitted paper. * @return StrColumn */ public StrColumn getRelatedLiterature() { return new DelegatingStrColumn(parentBlock.getColumn("publ_section_related_literature")); } /** * The synopsis of the submitted paper. * @return StrColumn */ public StrColumn getSynopsis() { return new DelegatingStrColumn(parentBlock.getColumn("publ_section_synopsis")); } /** * The table legends of the submitted paper. * @return StrColumn */ public StrColumn getTableLegends() { return new DelegatingStrColumn(parentBlock.getColumn("publ_section_table_legends")); } /** * The full title of the submitted paper. * @return StrColumn */ public StrColumn getTitle() { return new DelegatingStrColumn(parentBlock.getColumn("publ_section_title")); } /** * Footnote (if any) to the title of the submitted paper. * @return StrColumn */ public StrColumn getTitleFootnote() { return new DelegatingStrColumn(parentBlock.getColumn("publ_section_title_footnote")); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/core/Refine.java000066400000000000000000001564451476632315300302300ustar00rootroot00000000000000package org.rcsb.cif.schema.core; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class Refine extends DelegatingCategory.DelegatingCifCoreCategory { private static final String NAME = "refine"; public Refine(CifCoreBlock parentBlock) { super(NAME, parentBlock); } /** * Details of the refinement not specified by other data items. * @return StrColumn */ public StrColumn getDetails() { return new DelegatingStrColumn(parentBlock.getAliasedColumn("refine_details", "refine_special_details")); } /** * Details of the refinement not specified by other data items. * @return StrColumn */ public StrColumn getSpecialDetails() { return new DelegatingStrColumn(parentBlock.getAliasedColumn("refine_details", "refine_special_details")); } /** * Maximum density value in a difference Fourier map. * @return FloatColumn */ public FloatColumn getDiffDensityMax() { return new DelegatingFloatColumn(parentBlock.getColumn("refine_diff_density_max")); } /** * Maximum density value in a difference Fourier map. * @return FloatColumn */ public FloatColumn getDensityMax() { return new DelegatingFloatColumn(parentBlock.getColumn("refine_diff_density_max")); } /** * Standard uncertainty of _refine_diff.density_max. * @return FloatColumn */ public FloatColumn getDiffDensityMaxEsd() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("refine_diff_density_max_esd", "refine_diff_density_max_su")); } /** * Standard uncertainty of _refine_diff.density_max. * @return FloatColumn */ public FloatColumn getDensityMaxSu() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("refine_diff_density_max_esd", "refine_diff_density_max_su")); } /** * Minimum density value in a difference Fourier map. * @return FloatColumn */ public FloatColumn getDiffDensityMin() { return new DelegatingFloatColumn(parentBlock.getColumn("refine_diff_density_min")); } /** * Minimum density value in a difference Fourier map. * @return FloatColumn */ public FloatColumn getDensityMin() { return new DelegatingFloatColumn(parentBlock.getColumn("refine_diff_density_min")); } /** * Standard uncertainty of _refine_diff.density_min. * @return FloatColumn */ public FloatColumn getDiffDensityMinEsd() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("refine_diff_density_min_esd", "refine_diff_density_min_su")); } /** * Standard uncertainty of _refine_diff.density_min. * @return FloatColumn */ public FloatColumn getDensityMinSu() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("refine_diff_density_min_esd", "refine_diff_density_min_su")); } /** * Root mean square density value in a difference Fourier map. * This value is measured with respect to the arithmetic mean * density and is derived from summations over each grid point * in the asymmetric unit of the cell. This quantity is useful * for assessing the significance of *_min and *_max values, * and also for defining suitable contour levels. * @return FloatColumn */ public FloatColumn getDiffDensityRMS() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("refine_diff_density_RMS", "refine_diff_density_rms")); } /** * Root mean square density value in a difference Fourier map. * This value is measured with respect to the arithmetic mean * density and is derived from summations over each grid point * in the asymmetric unit of the cell. This quantity is useful * for assessing the significance of *_min and *_max values, * and also for defining suitable contour levels. * @return FloatColumn */ public FloatColumn getDensityRms() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("refine_diff_density_RMS", "refine_diff_density_rms")); } /** * Standard uncertainty of _refine_diff.density_RMS. * @return FloatColumn */ public FloatColumn getDiffDensityRMSEsd() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("refine_diff_density_RMS_esd", "refine_diff_density_rms_su")); } /** * Standard uncertainty of _refine_diff.density_RMS. * @return FloatColumn */ public FloatColumn getDensityRmsSu() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("refine_diff_density_RMS_esd", "refine_diff_density_rms_su")); } /** * Details on the absolute structure and how it was determined. * @return StrColumn */ public StrColumn getLsAbsStructureDetails() { return new DelegatingStrColumn(parentBlock.getColumn("refine_ls_abs_structure_details")); } /** * Details on the absolute structure and how it was determined. * @return StrColumn */ public StrColumn getAbsStructureDetails() { return new DelegatingStrColumn(parentBlock.getColumn("refine_ls_abs_structure_details")); } /** * The measure of absolute structure as defined by Flack (1983). * For centrosymmetric structures, the only permitted value, if * the data item is present, is 'inapplicable', represented by '.' . * For noncentrosymmetric structures, the value must lie in the * 99.97% Gaussian confidence interval -3u =< x =< 1 + 3u and a * standard uncertainty (e.s.d.) u must be supplied. The * _enumeration.range of 0.0:1.0 is correctly interpreted as * meaning (0.0 - 3u) =< x =< (1.0 + 3u). * Ref: Flack, H. D. (1983). Acta Cryst. A39, 876-881. * @return FloatColumn */ public FloatColumn getLsAbsStructureFlack() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("refine_ls_abs_structure_Flack", "refine_ls_abs_structure_flack")); } /** * The measure of absolute structure as defined by Flack (1983). * For centrosymmetric structures, the only permitted value, if * the data item is present, is 'inapplicable', represented by '.' . * For noncentrosymmetric structures, the value must lie in the * 99.97% Gaussian confidence interval -3u =< x =< 1 + 3u and a * standard uncertainty (e.s.d.) u must be supplied. The * _enumeration.range of 0.0:1.0 is correctly interpreted as * meaning (0.0 - 3u) =< x =< (1.0 + 3u). * Ref: Flack, H. D. (1983). Acta Cryst. A39, 876-881. * @return FloatColumn */ public FloatColumn getAbsStructureFlack() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("refine_ls_abs_structure_Flack", "refine_ls_abs_structure_flack")); } /** * Standard uncertainty of _refine_ls.abs_structure_Flack. * @return FloatColumn */ public FloatColumn getLsAbsStructureFlackEsd() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("refine_ls_abs_structure_Flack_esd", "refine_ls_abs_structure_flack_su")); } /** * Standard uncertainty of _refine_ls.abs_structure_Flack. * @return FloatColumn */ public FloatColumn getAbsStructureFlackSu() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("refine_ls_abs_structure_Flack_esd", "refine_ls_abs_structure_flack_su")); } /** * The measure of absolute structure as defined by Rogers (1981). * The value must lie in the 99.97% Gaussian confidence interval * -1 -3u =< η =< 1 + 3u and a standard uncertainty (e.s.d.) u must * be supplied. The _enumeration.range of -1.0:1.0 is correctly * interpreted as meaning (-1.0 - 3u) =< η =< (1.0 + 3u). * Ref: Rogers, D. (1981). Acta Cryst. A37, 734-741. * @return FloatColumn */ public FloatColumn getLsAbsStructureRogers() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("refine_ls_abs_structure_Rogers", "refine_ls_abs_structure_rogers")); } /** * The measure of absolute structure as defined by Rogers (1981). * The value must lie in the 99.97% Gaussian confidence interval * -1 -3u =< η =< 1 + 3u and a standard uncertainty (e.s.d.) u must * be supplied. The _enumeration.range of -1.0:1.0 is correctly * interpreted as meaning (-1.0 - 3u) =< η =< (1.0 + 3u). * Ref: Rogers, D. (1981). Acta Cryst. A37, 734-741. * @return FloatColumn */ public FloatColumn getAbsStructureRogers() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("refine_ls_abs_structure_Rogers", "refine_ls_abs_structure_rogers")); } /** * Standard uncertainty of _refine_ls.abs_structure_Rogers. * @return FloatColumn */ public FloatColumn getLsAbsStructureRogersEsd() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("refine_ls_abs_structure_Rogers_esd", "refine_ls_abs_structure_rogers_su")); } /** * Standard uncertainty of _refine_ls.abs_structure_Rogers. * @return FloatColumn */ public FloatColumn getAbsStructureRogersSu() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("refine_ls_abs_structure_Rogers_esd", "refine_ls_abs_structure_rogers_su")); } /** * Highest resolution for the reflections used in refinement. * This corresponds to the smallest interplanar d value. * @return FloatColumn */ public FloatColumn getLsDResHigh() { return new DelegatingFloatColumn(parentBlock.getColumn("refine_ls_d_res_high")); } /** * Highest resolution for the reflections used in refinement. * This corresponds to the smallest interplanar d value. * @return FloatColumn */ public FloatColumn getDResHigh() { return new DelegatingFloatColumn(parentBlock.getColumn("refine_ls_d_res_high")); } /** * Lowest resolution for the reflections used in refinement. * This corresponds to the largest interplanar d value. * @return FloatColumn */ public FloatColumn getLsDResLow() { return new DelegatingFloatColumn(parentBlock.getColumn("refine_ls_d_res_low")); } /** * Lowest resolution for the reflections used in refinement. * This corresponds to the largest interplanar d value. * @return FloatColumn */ public FloatColumn getDResLow() { return new DelegatingFloatColumn(parentBlock.getColumn("refine_ls_d_res_low")); } /** * The extinction coefficient used to calculate the correction * factor applied to the structure-factor data. The nature of the * extinction coefficient is given in the definitions of * _refine_ls.extinction_expression and _refine_ls.extinction_method. * For the 'Zachariasen' method it is the r* value; for the * 'Becker-Coppens type 1 isotropic' method it is the 'g' value. * For 'Becker-Coppens type 2 isotropic' corrections it is * the 'rho' value. Note that the magnitude of these values is * usually of the order of 10000. * Ref: Becker, P. J. & Coppens, P. (1974). Acta Cryst. A30, * 129-147, 148-153. * Zachariasen, W. H. (1967). Acta Cryst. 23, 558-564. * Larson, A. C. (1967). Acta Cryst. 23, 664-665. * @return FloatColumn */ public FloatColumn getLsExtinctionCoef() { return new DelegatingFloatColumn(parentBlock.getColumn("refine_ls_extinction_coef")); } /** * The extinction coefficient used to calculate the correction * factor applied to the structure-factor data. The nature of the * extinction coefficient is given in the definitions of * _refine_ls.extinction_expression and _refine_ls.extinction_method. * For the 'Zachariasen' method it is the r* value; for the * 'Becker-Coppens type 1 isotropic' method it is the 'g' value. * For 'Becker-Coppens type 2 isotropic' corrections it is * the 'rho' value. Note that the magnitude of these values is * usually of the order of 10000. * Ref: Becker, P. J. & Coppens, P. (1974). Acta Cryst. A30, * 129-147, 148-153. * Zachariasen, W. H. (1967). Acta Cryst. 23, 558-564. * Larson, A. C. (1967). Acta Cryst. 23, 664-665. * @return FloatColumn */ public FloatColumn getExtinctionCoef() { return new DelegatingFloatColumn(parentBlock.getColumn("refine_ls_extinction_coef")); } /** * Standard uncertainty of _refine_ls.extinction_coef. * @return FloatColumn */ public FloatColumn getLsExtinctionCoefEsd() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("refine_ls_extinction_coef_esd", "refine_ls_extinction_coef_su")); } /** * Standard uncertainty of _refine_ls.extinction_coef. * @return FloatColumn */ public FloatColumn getExtinctionCoefSu() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("refine_ls_extinction_coef_esd", "refine_ls_extinction_coef_su")); } /** * Description of or reference to the extinction-correction equation * used to apply the data item _refine_ls.extinction_coef. This * information should be sufficient to reproduce the extinction-correction * factors applied to the structure factors. * @return StrColumn */ public StrColumn getLsExtinctionExpression() { return new DelegatingStrColumn(parentBlock.getColumn("refine_ls_extinction_expression")); } /** * Description of or reference to the extinction-correction equation * used to apply the data item _refine_ls.extinction_coef. This * information should be sufficient to reproduce the extinction-correction * factors applied to the structure factors. * @return StrColumn */ public StrColumn getExtinctionExpression() { return new DelegatingStrColumn(parentBlock.getColumn("refine_ls_extinction_expression")); } /** * Description of the extinction correction method applied with the * data item _refine_ls.extinction_coef. This description should * include information about the correction method, either 'Becker- * Coppens' or 'Zachariasen'. The latter is sometimes referred to as * the 'Larson' method even though it employs Zachariasen's formula. * * The Becker-Coppens procedure is referred to as 'type 1' when * correcting secondary extinction dominated by the mosaic spread; * as 'type 2' when secondary extinction is dominated by particle * size and includes a primary extinction component; and as 'mixed' * when there are types 1 and 2. * * For the Becker-Coppens method it is also necessary to set the * mosaic distribution as either 'Gaussian' or 'Lorentzian'; and the * nature of the extinction as 'isotropic' or 'anisotropic'. Note * that if either the 'mixed' or 'anisotropic' corrections are applied * the multiple coefficients cannot be contained in the * _refine_ls.extinction_coef and must be listed in _refine.special_details. * * Ref: Becker, P. J. & Coppens, P. (1974). Acta Cryst. A30, 129-153. * Zachariasen, W. H. (1967). Acta Cryst. 23, 558-564. * Larson, A. C. (1967). Acta Cryst. 23, 664-665. * @return StrColumn */ public StrColumn getLsExtinctionMethod() { return new DelegatingStrColumn(parentBlock.getColumn("refine_ls_extinction_method")); } /** * Description of the extinction correction method applied with the * data item _refine_ls.extinction_coef. This description should * include information about the correction method, either 'Becker- * Coppens' or 'Zachariasen'. The latter is sometimes referred to as * the 'Larson' method even though it employs Zachariasen's formula. * * The Becker-Coppens procedure is referred to as 'type 1' when * correcting secondary extinction dominated by the mosaic spread; * as 'type 2' when secondary extinction is dominated by particle * size and includes a primary extinction component; and as 'mixed' * when there are types 1 and 2. * * For the Becker-Coppens method it is also necessary to set the * mosaic distribution as either 'Gaussian' or 'Lorentzian'; and the * nature of the extinction as 'isotropic' or 'anisotropic'. Note * that if either the 'mixed' or 'anisotropic' corrections are applied * the multiple coefficients cannot be contained in the * _refine_ls.extinction_coef and must be listed in _refine.special_details. * * Ref: Becker, P. J. & Coppens, P. (1974). Acta Cryst. A30, 129-153. * Zachariasen, W. H. (1967). Acta Cryst. 23, 558-564. * Larson, A. C. (1967). Acta Cryst. 23, 664-665. * @return StrColumn */ public StrColumn getExtinctionMethod() { return new DelegatingStrColumn(parentBlock.getColumn("refine_ls_extinction_method")); } /** * Least-squares goodness-of-fit parameter S for all reflections after * the final cycle of refinement. Ideally, account should be taken of * parameters restrained in the least squares. * * { sum { w [ Y(meas) - Y(calc) ]^2^ } }^1/2^ * S = { ------------------------------------ } * { Nref - Nparam } * * Y(meas) = the measured coefficients * (see _refine_ls.structure_factor_coef) * Y(calc) = the calculated coefficients * (see _refine_ls.structure_factor_coef) * w = the least-squares reflection weight * [1/(u^2^)] * u = standard uncertainty * Nref = the number of reflections used in the refinement * Nparam = the number of refined parameters * and the sum is taken over the specified reflections * @return FloatColumn */ public FloatColumn getLsGoodnessOfFitAll() { return new DelegatingFloatColumn(parentBlock.getColumn("refine_ls_goodness_of_fit_all")); } /** * Least-squares goodness-of-fit parameter S for all reflections after * the final cycle of refinement. Ideally, account should be taken of * parameters restrained in the least squares. * * { sum { w [ Y(meas) - Y(calc) ]^2^ } }^1/2^ * S = { ------------------------------------ } * { Nref - Nparam } * * Y(meas) = the measured coefficients * (see _refine_ls.structure_factor_coef) * Y(calc) = the calculated coefficients * (see _refine_ls.structure_factor_coef) * w = the least-squares reflection weight * [1/(u^2^)] * u = standard uncertainty * Nref = the number of reflections used in the refinement * Nparam = the number of refined parameters * and the sum is taken over the specified reflections * @return FloatColumn */ public FloatColumn getGoodnessOfFitAll() { return new DelegatingFloatColumn(parentBlock.getColumn("refine_ls_goodness_of_fit_all")); } /** * Standard uncertainty of _refine_ls.goodness_of_fit_all. * @return FloatColumn */ public FloatColumn getLsGoodnessOfFitAllEsd() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("refine_ls_goodness_of_fit_all_esd", "refine_ls_goodness_of_fit_all_su")); } /** * Standard uncertainty of _refine_ls.goodness_of_fit_all. * @return FloatColumn */ public FloatColumn getGoodnessOfFitAllSu() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("refine_ls_goodness_of_fit_all_esd", "refine_ls_goodness_of_fit_all_su")); } /** * Least-squares goodness-of-fit parameter S for significantly * intense reflections, (i.e. 'observed' reflections with values * greater-than the threshold set in _reflns.threshold_expression), * after the final cycle. Ideally, account should be taken of * parameters restrained in the least-squares refinement. * * { sum { w [ Y(meas_gt) - Y(calc) ]^2^ } }^1/2^ * S = { --------------------------------------- } * { Nref - Nparam } * * Y(meas_gt) = the 'observed' coefficients * (see _refine_ls.structure_factor_coef) * Y(calc) = the calculated coefficients * (see _refine_ls.structure_factor_coef) * w = the least-squares reflection weight * [1/(u^2^)] * u = standard uncertainty * Nref = the number of reflections used in the refinement * Nparam = the number of refined parameters * and the sum is taken over the specified reflections * @return FloatColumn */ public FloatColumn getLsGoodnessOfFitObs() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("refine_ls_goodness_of_fit_obs", "refine_ls_goodness_of_fit_gt")); } /** * Least-squares goodness-of-fit parameter S for significantly * intense reflections, (i.e. 'observed' reflections with values * greater-than the threshold set in _reflns.threshold_expression), * after the final cycle. Ideally, account should be taken of * parameters restrained in the least-squares refinement. * * { sum { w [ Y(meas_gt) - Y(calc) ]^2^ } }^1/2^ * S = { --------------------------------------- } * { Nref - Nparam } * * Y(meas_gt) = the 'observed' coefficients * (see _refine_ls.structure_factor_coef) * Y(calc) = the calculated coefficients * (see _refine_ls.structure_factor_coef) * w = the least-squares reflection weight * [1/(u^2^)] * u = standard uncertainty * Nref = the number of reflections used in the refinement * Nparam = the number of refined parameters * and the sum is taken over the specified reflections * @return FloatColumn */ public FloatColumn getLsGoodnessOfFitGt() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("refine_ls_goodness_of_fit_obs", "refine_ls_goodness_of_fit_gt")); } /** * Least-squares goodness-of-fit parameter S for significantly * intense reflections, (i.e. 'observed' reflections with values * greater-than the threshold set in _reflns.threshold_expression), * after the final cycle. Ideally, account should be taken of * parameters restrained in the least-squares refinement. * * { sum { w [ Y(meas_gt) - Y(calc) ]^2^ } }^1/2^ * S = { --------------------------------------- } * { Nref - Nparam } * * Y(meas_gt) = the 'observed' coefficients * (see _refine_ls.structure_factor_coef) * Y(calc) = the calculated coefficients * (see _refine_ls.structure_factor_coef) * w = the least-squares reflection weight * [1/(u^2^)] * u = standard uncertainty * Nref = the number of reflections used in the refinement * Nparam = the number of refined parameters * and the sum is taken over the specified reflections * @return FloatColumn */ public FloatColumn getGoodnessOfFitGt() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("refine_ls_goodness_of_fit_obs", "refine_ls_goodness_of_fit_gt")); } /** * Standard uncertainty of _refine_ls.goodness_of_fit_gt. * @return FloatColumn */ public FloatColumn getLsGoodnessOfFitGtEsd() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("refine_ls_goodness_of_fit_gt_esd", "refine_ls_goodness_of_fit_obs_esd", "refine_ls_goodness_of_fit_gt_su")); } /** * Standard uncertainty of _refine_ls.goodness_of_fit_gt. * @return FloatColumn */ public FloatColumn getLsGoodnessOfFitObsEsd() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("refine_ls_goodness_of_fit_gt_esd", "refine_ls_goodness_of_fit_obs_esd", "refine_ls_goodness_of_fit_gt_su")); } /** * Standard uncertainty of _refine_ls.goodness_of_fit_gt. * @return FloatColumn */ public FloatColumn getGoodnessOfFitGtSu() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("refine_ls_goodness_of_fit_gt_esd", "refine_ls_goodness_of_fit_obs_esd", "refine_ls_goodness_of_fit_gt_su")); } /** * Least-squares goodness-of-fit parameter S for those reflections * included in the final cycle of refinement. Account should be * taken of restrained parameters. * * { sum { w [ Y(meas) - Y(calc) ]^2^ } }^1/2^ * S = { ------------------------------------ } * { Nref - Nparam } * * Y(meas) = the measured coefficients * (see _refine_ls.structure_factor_coef) * Y(calc) = the calculated coefficients * (see _refine_ls.structure_factor_coef) * w = the least-squares reflection weight * [1/(u^2^)] * u = standard uncertainty * Nref = the number of reflections used in the refinement * Nparam = the number of refined parameters * and the sum is taken over the specified reflections * @return FloatColumn */ public FloatColumn getLsGoodnessOfFitRef() { return new DelegatingFloatColumn(parentBlock.getColumn("refine_ls_goodness_of_fit_ref")); } /** * Least-squares goodness-of-fit parameter S for those reflections * included in the final cycle of refinement. Account should be * taken of restrained parameters. * * { sum { w [ Y(meas) - Y(calc) ]^2^ } }^1/2^ * S = { ------------------------------------ } * { Nref - Nparam } * * Y(meas) = the measured coefficients * (see _refine_ls.structure_factor_coef) * Y(calc) = the calculated coefficients * (see _refine_ls.structure_factor_coef) * w = the least-squares reflection weight * [1/(u^2^)] * u = standard uncertainty * Nref = the number of reflections used in the refinement * Nparam = the number of refined parameters * and the sum is taken over the specified reflections * @return FloatColumn */ public FloatColumn getGoodnessOfFitRef() { return new DelegatingFloatColumn(parentBlock.getColumn("refine_ls_goodness_of_fit_ref")); } /** * Code identifying how hydrogen atoms were treated in the refinement. * @return StrColumn */ public StrColumn getLsHydrogenTreatment() { return new DelegatingStrColumn(parentBlock.getColumn("refine_ls_hydrogen_treatment")); } /** * Code identifying how hydrogen atoms were treated in the refinement. * @return StrColumn */ public StrColumn getHydrogenTreatment() { return new DelegatingStrColumn(parentBlock.getColumn("refine_ls_hydrogen_treatment")); } /** * Code identifying the matrix type used for least-squares derivatives. * @return StrColumn */ public StrColumn getLsMatrixType() { return new DelegatingStrColumn(parentBlock.getColumn("refine_ls_matrix_type")); } /** * Code identifying the matrix type used for least-squares derivatives. * @return StrColumn */ public StrColumn getMatrixType() { return new DelegatingStrColumn(parentBlock.getColumn("refine_ls_matrix_type")); } /** * Number of constrained (non-refined or dependent) parameters * in the least-squares process. These may be due to symmetry or any * other constraint process (e.g. rigid-body refinement). See also * _atom_site.constraints and _atom_site.refinement_flags_*. A general * description of constraints may appear in _refine.special_details. * @return IntColumn */ public IntColumn getLsNumberConstraints() { return new DelegatingIntColumn(parentBlock.getColumn("refine_ls_number_constraints")); } /** * Number of constrained (non-refined or dependent) parameters * in the least-squares process. These may be due to symmetry or any * other constraint process (e.g. rigid-body refinement). See also * _atom_site.constraints and _atom_site.refinement_flags_*. A general * description of constraints may appear in _refine.special_details. * @return IntColumn */ public IntColumn getNumberConstraints() { return new DelegatingIntColumn(parentBlock.getColumn("refine_ls_number_constraints")); } /** * Number of parameters refined in the least-squares process. If * possible this number should include the restrained parameters. * The restrained parameters are distinct from the constrained * parameters (where one or more parameters are linearly dependent * on the refined value of another). Least-squares restraints * often depend on geometry or energy considerations and this * makes their direct contribution to this number, and to the * goodness-of-fit calculation, difficult to assess. * @return IntColumn */ public IntColumn getLsNumberParameters() { return new DelegatingIntColumn(parentBlock.getColumn("refine_ls_number_parameters")); } /** * Number of parameters refined in the least-squares process. If * possible this number should include the restrained parameters. * The restrained parameters are distinct from the constrained * parameters (where one or more parameters are linearly dependent * on the refined value of another). Least-squares restraints * often depend on geometry or energy considerations and this * makes their direct contribution to this number, and to the * goodness-of-fit calculation, difficult to assess. * @return IntColumn */ public IntColumn getNumberParameters() { return new DelegatingIntColumn(parentBlock.getColumn("refine_ls_number_parameters")); } /** * Number of unique reflections used in the least-squares refinement. * @return IntColumn */ public IntColumn getLsNumberReflnsAll() { return new DelegatingIntColumn(parentBlock.getAliasedColumn("refine_ls_number_reflns_all", "refine_ls_number_reflns")); } /** * Number of unique reflections used in the least-squares refinement. * @return IntColumn */ public IntColumn getNumberReflns() { return new DelegatingIntColumn(parentBlock.getAliasedColumn("refine_ls_number_reflns_all", "refine_ls_number_reflns")); } /** * The number of reflections that satisfy the resolution limits * established by _refine_ls.d_res_high and _refine_ls.d_res_low * and the observation limit established by _reflns.threshold_expression. * @return IntColumn */ public IntColumn getLsNumberReflnsObs() { return new DelegatingIntColumn(parentBlock.getAliasedColumn("refine_ls_number_reflns_obs", "refine_ls_number_reflns_gt")); } /** * The number of reflections that satisfy the resolution limits * established by _refine_ls.d_res_high and _refine_ls.d_res_low * and the observation limit established by _reflns.threshold_expression. * @return IntColumn */ public IntColumn getNumberReflnsGt() { return new DelegatingIntColumn(parentBlock.getAliasedColumn("refine_ls_number_reflns_obs", "refine_ls_number_reflns_gt")); } /** * Number of restrained parameters in the least-squares refinement. These * parameters do not directly dependent on another refined parameter. Often * restrained parameters involve geometry or energy dependencies. See also * _atom_site.constraints and _atom_site.refinement_flags_*. A description * of refinement constraints may appear in _refine.special_details. * @return IntColumn */ public IntColumn getLsNumberRestraints() { return new DelegatingIntColumn(parentBlock.getColumn("refine_ls_number_restraints")); } /** * Number of restrained parameters in the least-squares refinement. These * parameters do not directly dependent on another refined parameter. Often * restrained parameters involve geometry or energy dependencies. See also * _atom_site.constraints and _atom_site.refinement_flags_*. A description * of refinement constraints may appear in _refine.special_details. * @return IntColumn */ public IntColumn getNumberRestraints() { return new DelegatingIntColumn(parentBlock.getColumn("refine_ls_number_restraints")); } /** * Residual factor for all reflections satisfying the resolution limits * specified by _refine_ls.d_res_high and _refine_ls.d_res_low. This is * the conventional R factor. See also wR factor definitions. * * sum | F(meas) - F(calc) | * R = ------------------------ * sum | F(meas) | * * F(meas) = the measured structure-factor amplitudes * F(calc) = the calculated structure-factor amplitudes * and the sum is taken over the specified reflections * @return FloatColumn */ public FloatColumn getLsRFactorAll() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("refine_ls_R_factor_all", "refine_ls_r_factor_all")); } /** * Residual factor for all reflections satisfying the resolution limits * specified by _refine_ls.d_res_high and _refine_ls.d_res_low. This is * the conventional R factor. See also wR factor definitions. * * sum | F(meas) - F(calc) | * R = ------------------------ * sum | F(meas) | * * F(meas) = the measured structure-factor amplitudes * F(calc) = the calculated structure-factor amplitudes * and the sum is taken over the specified reflections * @return FloatColumn */ public FloatColumn getRFactorAll() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("refine_ls_R_factor_all", "refine_ls_r_factor_all")); } /** * Residual factor for the reflections judged significantly intense * (see _reflns.number_gt and _reflns.threshold_expression) and included * in the refinement. The reflections also satisfy the resolution limits * specified by _refine_ls.d_res_high and _refine_ls.d_res_low. This is * the conventional R factor. * * sum | F(meas_gt) - F(calc) | * R = ----------------------------- * sum | F(meas_gt) | * * F(meas_gt) = the 'observed' structure-factor amplitudes * F(calc) = the calculated structure-factor amplitudes * and the sum is taken over the specified reflections * @return FloatColumn */ public FloatColumn getLsRFactorObs() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("refine_ls_R_factor_obs", "refine_ls_R_factor_gt", "refine_ls_r_factor_gt")); } /** * Residual factor for the reflections judged significantly intense * (see _reflns.number_gt and _reflns.threshold_expression) and included * in the refinement. The reflections also satisfy the resolution limits * specified by _refine_ls.d_res_high and _refine_ls.d_res_low. This is * the conventional R factor. * * sum | F(meas_gt) - F(calc) | * R = ----------------------------- * sum | F(meas_gt) | * * F(meas_gt) = the 'observed' structure-factor amplitudes * F(calc) = the calculated structure-factor amplitudes * and the sum is taken over the specified reflections * @return FloatColumn */ public FloatColumn getLsRFactorGt() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("refine_ls_R_factor_obs", "refine_ls_R_factor_gt", "refine_ls_r_factor_gt")); } /** * Residual factor for the reflections judged significantly intense * (see _reflns.number_gt and _reflns.threshold_expression) and included * in the refinement. The reflections also satisfy the resolution limits * specified by _refine_ls.d_res_high and _refine_ls.d_res_low. This is * the conventional R factor. * * sum | F(meas_gt) - F(calc) | * R = ----------------------------- * sum | F(meas_gt) | * * F(meas_gt) = the 'observed' structure-factor amplitudes * F(calc) = the calculated structure-factor amplitudes * and the sum is taken over the specified reflections * @return FloatColumn */ public FloatColumn getRFactorGt() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("refine_ls_R_factor_obs", "refine_ls_R_factor_gt", "refine_ls_r_factor_gt")); } /** * Residual factor R(Fsqd), calculated on the squared amplitudes of the * measured and calculated structure factors, for significantly intense * reflections (satisfying _reflns.threshold_expression) and included in * the refinement. The reflections also satisfy the resolution limits * specified by _refine_ls.d_res_high and _refine_ls.d_res_low. * * sum | F(meas_gt)^2^ - F(calc)^2^ | * R(Fsqd) = ------------------------------------ * sum F(meas_gt)^2^ * * F(meas_gt)^2^ = squares of the 'observed' structure-factor * F(calc)^2^ = squares of the calculated structure-factor * and the sum is taken over the specified reflections * @return FloatColumn */ public FloatColumn getLsRFsqdFactorObs() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("refine_ls_R_Fsqd_factor_obs", "refine_ls_r_fsqd_factor")); } /** * Residual factor R(Fsqd), calculated on the squared amplitudes of the * measured and calculated structure factors, for significantly intense * reflections (satisfying _reflns.threshold_expression) and included in * the refinement. The reflections also satisfy the resolution limits * specified by _refine_ls.d_res_high and _refine_ls.d_res_low. * * sum | F(meas_gt)^2^ - F(calc)^2^ | * R(Fsqd) = ------------------------------------ * sum F(meas_gt)^2^ * * F(meas_gt)^2^ = squares of the 'observed' structure-factor * F(calc)^2^ = squares of the calculated structure-factor * and the sum is taken over the specified reflections * @return FloatColumn */ public FloatColumn getRFsqdFactor() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("refine_ls_R_Fsqd_factor_obs", "refine_ls_r_fsqd_factor")); } /** * Residual factor R(I) for significantly intense reflections (satisfying * _reflns.threshold_expression) and included in the refinement. This is * most often calculated in Rietveld refinements of powder data, where it * is referred to as R~B~ or R~Bragg~. * * sum | I(meas_gt) - I(calc) | * R(I) = ----------------------------- * sum | I(meas_gt) | * * I(meas_gt) = the net 'observed' intensities * I(calc) = the net calculated intensities * and the sum is taken over the specified reflections * @return FloatColumn */ public FloatColumn getLsRIFactorObs() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("refine_ls_R_I_factor_obs", "refine_ls_r_i_factor")); } /** * Residual factor R(I) for significantly intense reflections (satisfying * _reflns.threshold_expression) and included in the refinement. This is * most often calculated in Rietveld refinements of powder data, where it * is referred to as R~B~ or R~Bragg~. * * sum | I(meas_gt) - I(calc) | * R(I) = ----------------------------- * sum | I(meas_gt) | * * I(meas_gt) = the net 'observed' intensities * I(calc) = the net calculated intensities * and the sum is taken over the specified reflections * @return FloatColumn */ public FloatColumn getRIFactor() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("refine_ls_R_I_factor_obs", "refine_ls_r_i_factor")); } /** * Least-squares goodness-of-fit parameter S' for all reflections after * the final cycle of least squares. This parameter explicitly includes * the restraints applied in the least-squares process. See also * _refine_ls.goodness_of_fit_all definition. * * {sum { w [ Y(meas) - Y(calc) ]^2^ } }^1/2^ * { + sum~r~ { w~r~ [ P(calc) - P(targ) ]^2^ } } * S' = { -------------------------------------------------- } * { N~ref~ + N~restr~ - N~param~ } * * Y(meas) = the measured coefficients * (see _refine_ls.structure_factor_coef) * Y(calc) = the calculated coefficients * (see _refine_ls.structure_factor_coef) * w = the least-squares reflection weight * [1/square of standard uncertainty (e.s.d.)] * P(calc) = the calculated restraint values * P(targ) = the target restraint values * w~r~ = the restraint weight * * N~ref~ = the number of reflections used in the refinement * (see _refine_ls.number_reflns) * N~restr~ = the number of restraints * (see _refine_ls.number_restraints) * N~param~ = the number of refined parameters * (see _refine_ls.number_parameters) * * sum is taken over the specified reflections * sum~r~ is taken over the restraints * @return FloatColumn */ public FloatColumn getLsRestrainedSAll() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("refine_ls_restrained_S_all", "refine_ls_restrained_s_all")); } /** * Least-squares goodness-of-fit parameter S' for all reflections after * the final cycle of least squares. This parameter explicitly includes * the restraints applied in the least-squares process. See also * _refine_ls.goodness_of_fit_all definition. * * {sum { w [ Y(meas) - Y(calc) ]^2^ } }^1/2^ * { + sum~r~ { w~r~ [ P(calc) - P(targ) ]^2^ } } * S' = { -------------------------------------------------- } * { N~ref~ + N~restr~ - N~param~ } * * Y(meas) = the measured coefficients * (see _refine_ls.structure_factor_coef) * Y(calc) = the calculated coefficients * (see _refine_ls.structure_factor_coef) * w = the least-squares reflection weight * [1/square of standard uncertainty (e.s.d.)] * P(calc) = the calculated restraint values * P(targ) = the target restraint values * w~r~ = the restraint weight * * N~ref~ = the number of reflections used in the refinement * (see _refine_ls.number_reflns) * N~restr~ = the number of restraints * (see _refine_ls.number_restraints) * N~param~ = the number of refined parameters * (see _refine_ls.number_parameters) * * sum is taken over the specified reflections * sum~r~ is taken over the restraints * @return FloatColumn */ public FloatColumn getRestrainedSAll() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("refine_ls_restrained_S_all", "refine_ls_restrained_s_all")); } /** * Least-squares goodness-of-fit parameter S' for significantly intense * reflections (satisfying _reflns.threshold_expression) after the final * cycle of least squares. This parameter explicitly includes the restraints * applied. The expression for S' is given in _refine_ls.restrained_S_all. * * {sum { w [ Y(meas_gt) - Y(calc) ]^2^ } }^1/2^ * { + sum~r~ { w~r~ [ P(calc) - P(targ) ]^2^ } } * S' = { -------------------------------------------------- } * { N~ref~ + N~restr~ - N~param~ } * * Y(meas_gt) = the 'observed' coefficients * (see _refine_ls.structure_factor_coef) * Y(calc) = the calculated coefficients * (see _refine_ls.structure_factor_coef) * w = the least-squares reflection weight * [1/square of standard uncertainty (e.s.d.)] * P(calc) = the calculated restraint values * P(targ) = the target restraint values * w~r~ = the restraint weight * * N~ref~ = the number of reflections used in the refinement * (see _refine_ls.number_reflns) * N~restr~ = the number of restraints * (see _refine_ls.number_restraints) * N~param~ = the number of refined parameters * (see _refine_ls.number_parameters) * * sum is taken over the specified reflections * sum~r~ is taken over the restraints * @return FloatColumn */ public FloatColumn getLsRestrainedSObs() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("refine_ls_restrained_S_obs", "refine_ls_restrained_s_gt")); } /** * Least-squares goodness-of-fit parameter S' for significantly intense * reflections (satisfying _reflns.threshold_expression) after the final * cycle of least squares. This parameter explicitly includes the restraints * applied. The expression for S' is given in _refine_ls.restrained_S_all. * * {sum { w [ Y(meas_gt) - Y(calc) ]^2^ } }^1/2^ * { + sum~r~ { w~r~ [ P(calc) - P(targ) ]^2^ } } * S' = { -------------------------------------------------- } * { N~ref~ + N~restr~ - N~param~ } * * Y(meas_gt) = the 'observed' coefficients * (see _refine_ls.structure_factor_coef) * Y(calc) = the calculated coefficients * (see _refine_ls.structure_factor_coef) * w = the least-squares reflection weight * [1/square of standard uncertainty (e.s.d.)] * P(calc) = the calculated restraint values * P(targ) = the target restraint values * w~r~ = the restraint weight * * N~ref~ = the number of reflections used in the refinement * (see _refine_ls.number_reflns) * N~restr~ = the number of restraints * (see _refine_ls.number_restraints) * N~param~ = the number of refined parameters * (see _refine_ls.number_parameters) * * sum is taken over the specified reflections * sum~r~ is taken over the restraints * @return FloatColumn */ public FloatColumn getRestrainedSGt() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("refine_ls_restrained_S_obs", "refine_ls_restrained_s_gt")); } /** * The largest ratio of the final least-squares parameter shift * to the final standard uncertainty (s.u., formerly described * as estimated standard deviation, e.s.d.). * @return FloatColumn */ public FloatColumn getLsShiftOverEsdMax() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("refine_ls_shift_over_esd_max", "refine_ls_shift_over_su_max")); } /** * The largest ratio of the final least-squares parameter shift * to the final standard uncertainty (s.u., formerly described * as estimated standard deviation, e.s.d.). * @return FloatColumn */ public FloatColumn getLsShiftOverSuMax() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("refine_ls_shift_over_esd_max", "refine_ls_shift_over_su_max")); } /** * The largest ratio of the final least-squares parameter shift * to the final standard uncertainty (s.u., formerly described * as estimated standard deviation, e.s.d.). * @return FloatColumn */ public FloatColumn getShiftOverSuMax() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("refine_ls_shift_over_esd_max", "refine_ls_shift_over_su_max")); } /** * Upper limit for the largest ratio of the final l-s parameter * shift divided by the final standard uncertainty. This item is * used when the largest value of the shift divided by the final * standard uncertainty is too small to measure. * @return FloatColumn */ public FloatColumn getLsShiftOverSuMaxLt() { return new DelegatingFloatColumn(parentBlock.getColumn("refine_ls_shift_over_su_max_lt")); } /** * Upper limit for the largest ratio of the final l-s parameter * shift divided by the final standard uncertainty. This item is * used when the largest value of the shift divided by the final * standard uncertainty is too small to measure. * @return FloatColumn */ public FloatColumn getShiftOverSuMaxLt() { return new DelegatingFloatColumn(parentBlock.getColumn("refine_ls_shift_over_su_max_lt")); } /** * The average ratio of the final least-squares parameter shift * to the final standard uncertainty (s.u., formerly described * as estimated standard deviation, e.s.d.). * @return FloatColumn */ public FloatColumn getLsShiftOverEsdMean() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("refine_ls_shift_over_esd_mean", "refine_ls_shift_over_su_mean")); } /** * The average ratio of the final least-squares parameter shift * to the final standard uncertainty (s.u., formerly described * as estimated standard deviation, e.s.d.). * @return FloatColumn */ public FloatColumn getLsShiftOverSuMean() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("refine_ls_shift_over_esd_mean", "refine_ls_shift_over_su_mean")); } /** * The average ratio of the final least-squares parameter shift * to the final standard uncertainty (s.u., formerly described * as estimated standard deviation, e.s.d.). * @return FloatColumn */ public FloatColumn getShiftOverSuMean() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("refine_ls_shift_over_esd_mean", "refine_ls_shift_over_su_mean")); } /** * Upper limit for the average ratio of the final l-s parameter * shift divided by the final standard uncertainty. This item is * used when the average value of the shift divided by the final * standard uncertainty is too small to measure. * @return FloatColumn */ public FloatColumn getLsShiftOverSuMeanLt() { return new DelegatingFloatColumn(parentBlock.getColumn("refine_ls_shift_over_su_mean_lt")); } /** * Upper limit for the average ratio of the final l-s parameter * shift divided by the final standard uncertainty. This item is * used when the average value of the shift divided by the final * standard uncertainty is too small to measure. * @return FloatColumn */ public FloatColumn getShiftOverSuMeanLt() { return new DelegatingFloatColumn(parentBlock.getColumn("refine_ls_shift_over_su_mean_lt")); } /** * Structure-factor coefficient used in the least-squares process. * @return StrColumn */ public StrColumn getLsStructureFactorCoef() { return new DelegatingStrColumn(parentBlock.getColumn("refine_ls_structure_factor_coef")); } /** * Structure-factor coefficient used in the least-squares process. * @return StrColumn */ public StrColumn getStructureFactorCoef() { return new DelegatingStrColumn(parentBlock.getColumn("refine_ls_structure_factor_coef")); } /** * Description of special aspects of the weighting scheme used in the * least-squares refinement. Used to describe the weighting when the * value of _refine_ls.weighting_scheme is specified as 'calc'. * @return StrColumn */ public StrColumn getLsWeightingDetails() { return new DelegatingStrColumn(parentBlock.getColumn("refine_ls_weighting_details")); } /** * Description of special aspects of the weighting scheme used in the * least-squares refinement. Used to describe the weighting when the * value of _refine_ls.weighting_scheme is specified as 'calc'. * @return StrColumn */ public StrColumn getWeightingDetails() { return new DelegatingStrColumn(parentBlock.getColumn("refine_ls_weighting_details")); } /** * General description of the weighting scheme used in the least-squares. * An enumerated code should be contained in this description. * @return StrColumn */ public StrColumn getLsWeightingScheme() { return new DelegatingStrColumn(parentBlock.getColumn("refine_ls_weighting_scheme")); } /** * General description of the weighting scheme used in the least-squares. * An enumerated code should be contained in this description. * @return StrColumn */ public StrColumn getWeightingScheme() { return new DelegatingStrColumn(parentBlock.getColumn("refine_ls_weighting_scheme")); } /** * Weighted residual factors for all reflections satisfying the resolution * limits specified by _refine_ls.d_res_high and _refine_ls.d_res_low. * See also the _refine_ls.R_factor_all definition. * * ( sum w [ Y(meas) - Y(calc) ]^2^ )^1/2^ * wR = ( ------------------------------ ) * ( sum w Y(meas)^2^ ) * * Y(meas) = the measured amplitude _refine_ls.structure_factor_coef * Y(calc) = the calculated amplitude _refine_ls.structure_factor_coef * w = the least-squares weight * and the sum is taken over the specified reflections * @return FloatColumn */ public FloatColumn getLsWRFactorAll() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("refine_ls_wR_factor_all", "refine_ls_wr_factor_all")); } /** * Weighted residual factors for all reflections satisfying the resolution * limits specified by _refine_ls.d_res_high and _refine_ls.d_res_low. * See also the _refine_ls.R_factor_all definition. * * ( sum w [ Y(meas) - Y(calc) ]^2^ )^1/2^ * wR = ( ------------------------------ ) * ( sum w Y(meas)^2^ ) * * Y(meas) = the measured amplitude _refine_ls.structure_factor_coef * Y(calc) = the calculated amplitude _refine_ls.structure_factor_coef * w = the least-squares weight * and the sum is taken over the specified reflections * @return FloatColumn */ public FloatColumn getWrFactorAll() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("refine_ls_wR_factor_all", "refine_ls_wr_factor_all")); } /** * Weighted residual factors for significantly intense reflections * (satisfying _reflns.threshold_expression) included in the refinement. * The reflections must also satisfy the resolution limits established by * _refine_ls.d_res_high and _refine_ls.d_res_low. * * ( sum w [ Y(meas_gt) - Y(calc) ]^2^ )^1/2^ * wR = ( ---------------------------------- ) * ( sum w Y(meas_gt)^2^ ) * * Y(meas_gt) = the 'observed' amplitude _refine_ls.structure_factor_coef * Y(calc) = the calculated amplitude _refine_ls.structure_factor_coef * w = the least-squares weight * and the sum is taken over the specified reflections * @return FloatColumn */ public FloatColumn getLsWRFactorObs() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("refine_ls_wR_factor_obs", "refine_ls_wr_factor_gt")); } /** * Weighted residual factors for significantly intense reflections * (satisfying _reflns.threshold_expression) included in the refinement. * The reflections must also satisfy the resolution limits established by * _refine_ls.d_res_high and _refine_ls.d_res_low. * * ( sum w [ Y(meas_gt) - Y(calc) ]^2^ )^1/2^ * wR = ( ---------------------------------- ) * ( sum w Y(meas_gt)^2^ ) * * Y(meas_gt) = the 'observed' amplitude _refine_ls.structure_factor_coef * Y(calc) = the calculated amplitude _refine_ls.structure_factor_coef * w = the least-squares weight * and the sum is taken over the specified reflections * @return FloatColumn */ public FloatColumn getWrFactorGt() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("refine_ls_wR_factor_obs", "refine_ls_wr_factor_gt")); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/core/RefineDiff.java000066400000000000000000000044731476632315300310120ustar00rootroot00000000000000package org.rcsb.cif.schema.core; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class RefineDiff extends DelegatingCategory.DelegatingCifCoreCategory { private static final String NAME = "refine_diff"; public RefineDiff(CifCoreBlock parentBlock) { super(NAME, parentBlock); } /** * Maximum density value in a difference Fourier map. * @return FloatColumn */ public FloatColumn getDensityMax() { return new DelegatingFloatColumn(parentBlock.getColumn("refine_diff_density_max")); } /** * Standard uncertainty of _refine_diff.density_max. * @return FloatColumn */ public FloatColumn getDensityMaxSu() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("refine_diff_density_max_esd", "refine_diff_density_max_su")); } /** * Minimum density value in a difference Fourier map. * @return FloatColumn */ public FloatColumn getDensityMin() { return new DelegatingFloatColumn(parentBlock.getColumn("refine_diff_density_min")); } /** * Standard uncertainty of _refine_diff.density_min. * @return FloatColumn */ public FloatColumn getDensityMinSu() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("refine_diff_density_min_esd", "refine_diff_density_min_su")); } /** * Root mean square density value in a difference Fourier map. * This value is measured with respect to the arithmetic mean * density and is derived from summations over each grid point * in the asymmetric unit of the cell. This quantity is useful * for assessing the significance of *_min and *_max values, * and also for defining suitable contour levels. * @return FloatColumn */ public FloatColumn getDensityRms() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("refine_diff_density_RMS", "refine_diff_density_rms")); } /** * Standard uncertainty of _refine_diff.density_RMS. * @return FloatColumn */ public FloatColumn getDensityRmsSu() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("refine_diff_density_RMS_esd", "refine_diff_density_rms_su")); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/core/RefineLs.java000066400000000000000000000654231476632315300305220ustar00rootroot00000000000000package org.rcsb.cif.schema.core; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class RefineLs extends DelegatingCategory.DelegatingCifCoreCategory { private static final String NAME = "refine_ls"; public RefineLs(CifCoreBlock parentBlock) { super(NAME, parentBlock); } /** * Details concerning the evaluation of the structure factors * using the expression given in _refine_ls.F_calc_formula. * @return StrColumn */ public StrColumn getFCalcDetails() { return new DelegatingStrColumn(parentBlock.getColumn("refine_ls_f_calc_details")); } /** * Analytical expression used to calculate the structure factors. * @return StrColumn */ public StrColumn getFCalcFormula() { return new DelegatingStrColumn(parentBlock.getColumn("refine_ls_f_calc_formula")); } /** * Estimate of the precision resulting from the numerical * approximations made during the evaluation of the structure * factors using the expression _refine_ls.F_calc_formula * following the method outlined in _refine_ls.F_calc_details. * @return FloatColumn */ public FloatColumn getFCalcPrecision() { return new DelegatingFloatColumn(parentBlock.getColumn("refine_ls_f_calc_precision")); } /** * Standard uncertainty of _refine_ls.F_calc_precision. * @return FloatColumn */ public FloatColumn getFCalcPrecisionSu() { return new DelegatingFloatColumn(parentBlock.getColumn("refine_ls_f_calc_precision_su")); } /** * Standard uncertainty of _refine_ls.goodness_of_fit_ref. * @return FloatColumn */ public FloatColumn getGoodnessOfFitRefSu() { return new DelegatingFloatColumn(parentBlock.getColumn("refine_ls_goodness_of_fit_ref_su")); } /** * Standard uncertainty of _refine_ls.restrained_S_all. * @return FloatColumn */ public FloatColumn getRestrainedSAllSu() { return new DelegatingFloatColumn(parentBlock.getColumn("refine_ls_restrained_s_all_su")); } /** * Standard uncertainty of _refine_ls.restrained_S_gt. * @return FloatColumn */ public FloatColumn getRestrainedSGtSu() { return new DelegatingFloatColumn(parentBlock.getColumn("refine_ls_restrained_s_gt_su")); } /** * Weighted residual factors for reflections included in the refinement * which satisfy the limits specified by _refine_ls.d_res_high and * _refine_ls.d_res_low. * * ( sum w [ Y(meas) - Y(calc) ]^2^ )^1/2^ * wR = ( ------------------------------ ) * ( sum w Y(meas)^2^ ) * * Y(meas) = the measured amplitude _refine_ls.structure_factor_coef * Y(calc) = the calculated amplitude _refine_ls.structure_factor_coef * w = the least-squares weight * and the sum is taken over the specified reflections * @return FloatColumn */ public FloatColumn getWrFactorRef() { return new DelegatingFloatColumn(parentBlock.getColumn("refine_ls_wr_factor_ref")); } /** * Details on the absolute structure and how it was determined. * @return StrColumn */ public StrColumn getAbsStructureDetails() { return new DelegatingStrColumn(parentBlock.getColumn("refine_ls_abs_structure_details")); } /** * The measure of absolute structure as defined by Flack (1983). * For centrosymmetric structures, the only permitted value, if * the data item is present, is 'inapplicable', represented by '.' . * For noncentrosymmetric structures, the value must lie in the * 99.97% Gaussian confidence interval -3u =< x =< 1 + 3u and a * standard uncertainty (e.s.d.) u must be supplied. The * _enumeration.range of 0.0:1.0 is correctly interpreted as * meaning (0.0 - 3u) =< x =< (1.0 + 3u). * Ref: Flack, H. D. (1983). Acta Cryst. A39, 876-881. * @return FloatColumn */ public FloatColumn getAbsStructureFlack() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("refine_ls_abs_structure_Flack", "refine_ls_abs_structure_flack")); } /** * Standard uncertainty of _refine_ls.abs_structure_Flack. * @return FloatColumn */ public FloatColumn getAbsStructureFlackSu() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("refine_ls_abs_structure_Flack_esd", "refine_ls_abs_structure_flack_su")); } /** * The measure of absolute structure as defined by Rogers (1981). * The value must lie in the 99.97% Gaussian confidence interval * -1 -3u =< η =< 1 + 3u and a standard uncertainty (e.s.d.) u must * be supplied. The _enumeration.range of -1.0:1.0 is correctly * interpreted as meaning (-1.0 - 3u) =< η =< (1.0 + 3u). * Ref: Rogers, D. (1981). Acta Cryst. A37, 734-741. * @return FloatColumn */ public FloatColumn getAbsStructureRogers() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("refine_ls_abs_structure_Rogers", "refine_ls_abs_structure_rogers")); } /** * Standard uncertainty of _refine_ls.abs_structure_Rogers. * @return FloatColumn */ public FloatColumn getAbsStructureRogersSu() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("refine_ls_abs_structure_Rogers_esd", "refine_ls_abs_structure_rogers_su")); } /** * Highest resolution for the reflections used in refinement. * This corresponds to the smallest interplanar d value. * @return FloatColumn */ public FloatColumn getDResHigh() { return new DelegatingFloatColumn(parentBlock.getColumn("refine_ls_d_res_high")); } /** * Lowest resolution for the reflections used in refinement. * This corresponds to the largest interplanar d value. * @return FloatColumn */ public FloatColumn getDResLow() { return new DelegatingFloatColumn(parentBlock.getColumn("refine_ls_d_res_low")); } /** * The extinction coefficient used to calculate the correction * factor applied to the structure-factor data. The nature of the * extinction coefficient is given in the definitions of * _refine_ls.extinction_expression and _refine_ls.extinction_method. * For the 'Zachariasen' method it is the r* value; for the * 'Becker-Coppens type 1 isotropic' method it is the 'g' value. * For 'Becker-Coppens type 2 isotropic' corrections it is * the 'rho' value. Note that the magnitude of these values is * usually of the order of 10000. * Ref: Becker, P. J. & Coppens, P. (1974). Acta Cryst. A30, * 129-147, 148-153. * Zachariasen, W. H. (1967). Acta Cryst. 23, 558-564. * Larson, A. C. (1967). Acta Cryst. 23, 664-665. * @return FloatColumn */ public FloatColumn getExtinctionCoef() { return new DelegatingFloatColumn(parentBlock.getColumn("refine_ls_extinction_coef")); } /** * Standard uncertainty of _refine_ls.extinction_coef. * @return FloatColumn */ public FloatColumn getExtinctionCoefSu() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("refine_ls_extinction_coef_esd", "refine_ls_extinction_coef_su")); } /** * Description of or reference to the extinction-correction equation * used to apply the data item _refine_ls.extinction_coef. This * information should be sufficient to reproduce the extinction-correction * factors applied to the structure factors. * @return StrColumn */ public StrColumn getExtinctionExpression() { return new DelegatingStrColumn(parentBlock.getColumn("refine_ls_extinction_expression")); } /** * Description of the extinction correction method applied with the * data item _refine_ls.extinction_coef. This description should * include information about the correction method, either 'Becker- * Coppens' or 'Zachariasen'. The latter is sometimes referred to as * the 'Larson' method even though it employs Zachariasen's formula. * * The Becker-Coppens procedure is referred to as 'type 1' when * correcting secondary extinction dominated by the mosaic spread; * as 'type 2' when secondary extinction is dominated by particle * size and includes a primary extinction component; and as 'mixed' * when there are types 1 and 2. * * For the Becker-Coppens method it is also necessary to set the * mosaic distribution as either 'Gaussian' or 'Lorentzian'; and the * nature of the extinction as 'isotropic' or 'anisotropic'. Note * that if either the 'mixed' or 'anisotropic' corrections are applied * the multiple coefficients cannot be contained in the * _refine_ls.extinction_coef and must be listed in _refine.special_details. * * Ref: Becker, P. J. & Coppens, P. (1974). Acta Cryst. A30, 129-153. * Zachariasen, W. H. (1967). Acta Cryst. 23, 558-564. * Larson, A. C. (1967). Acta Cryst. 23, 664-665. * @return StrColumn */ public StrColumn getExtinctionMethod() { return new DelegatingStrColumn(parentBlock.getColumn("refine_ls_extinction_method")); } /** * Least-squares goodness-of-fit parameter S for all reflections after * the final cycle of refinement. Ideally, account should be taken of * parameters restrained in the least squares. * * { sum { w [ Y(meas) - Y(calc) ]^2^ } }^1/2^ * S = { ------------------------------------ } * { Nref - Nparam } * * Y(meas) = the measured coefficients * (see _refine_ls.structure_factor_coef) * Y(calc) = the calculated coefficients * (see _refine_ls.structure_factor_coef) * w = the least-squares reflection weight * [1/(u^2^)] * u = standard uncertainty * Nref = the number of reflections used in the refinement * Nparam = the number of refined parameters * and the sum is taken over the specified reflections * @return FloatColumn */ public FloatColumn getGoodnessOfFitAll() { return new DelegatingFloatColumn(parentBlock.getColumn("refine_ls_goodness_of_fit_all")); } /** * Standard uncertainty of _refine_ls.goodness_of_fit_all. * @return FloatColumn */ public FloatColumn getGoodnessOfFitAllSu() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("refine_ls_goodness_of_fit_all_esd", "refine_ls_goodness_of_fit_all_su")); } /** * Least-squares goodness-of-fit parameter S for significantly * intense reflections, (i.e. 'observed' reflections with values * greater-than the threshold set in _reflns.threshold_expression), * after the final cycle. Ideally, account should be taken of * parameters restrained in the least-squares refinement. * * { sum { w [ Y(meas_gt) - Y(calc) ]^2^ } }^1/2^ * S = { --------------------------------------- } * { Nref - Nparam } * * Y(meas_gt) = the 'observed' coefficients * (see _refine_ls.structure_factor_coef) * Y(calc) = the calculated coefficients * (see _refine_ls.structure_factor_coef) * w = the least-squares reflection weight * [1/(u^2^)] * u = standard uncertainty * Nref = the number of reflections used in the refinement * Nparam = the number of refined parameters * and the sum is taken over the specified reflections * @return FloatColumn */ public FloatColumn getGoodnessOfFitGt() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("refine_ls_goodness_of_fit_obs", "refine_ls_goodness_of_fit_gt")); } /** * Standard uncertainty of _refine_ls.goodness_of_fit_gt. * @return FloatColumn */ public FloatColumn getGoodnessOfFitGtSu() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("refine_ls_goodness_of_fit_gt_esd", "refine_ls_goodness_of_fit_obs_esd", "refine_ls_goodness_of_fit_gt_su")); } /** * Least-squares goodness-of-fit parameter S for those reflections * included in the final cycle of refinement. Account should be * taken of restrained parameters. * * { sum { w [ Y(meas) - Y(calc) ]^2^ } }^1/2^ * S = { ------------------------------------ } * { Nref - Nparam } * * Y(meas) = the measured coefficients * (see _refine_ls.structure_factor_coef) * Y(calc) = the calculated coefficients * (see _refine_ls.structure_factor_coef) * w = the least-squares reflection weight * [1/(u^2^)] * u = standard uncertainty * Nref = the number of reflections used in the refinement * Nparam = the number of refined parameters * and the sum is taken over the specified reflections * @return FloatColumn */ public FloatColumn getGoodnessOfFitRef() { return new DelegatingFloatColumn(parentBlock.getColumn("refine_ls_goodness_of_fit_ref")); } /** * Code identifying how hydrogen atoms were treated in the refinement. * @return StrColumn */ public StrColumn getHydrogenTreatment() { return new DelegatingStrColumn(parentBlock.getColumn("refine_ls_hydrogen_treatment")); } /** * Code identifying the matrix type used for least-squares derivatives. * @return StrColumn */ public StrColumn getMatrixType() { return new DelegatingStrColumn(parentBlock.getColumn("refine_ls_matrix_type")); } /** * Number of constrained (non-refined or dependent) parameters * in the least-squares process. These may be due to symmetry or any * other constraint process (e.g. rigid-body refinement). See also * _atom_site.constraints and _atom_site.refinement_flags_*. A general * description of constraints may appear in _refine.special_details. * @return IntColumn */ public IntColumn getNumberConstraints() { return new DelegatingIntColumn(parentBlock.getColumn("refine_ls_number_constraints")); } /** * Number of parameters refined in the least-squares process. If * possible this number should include the restrained parameters. * The restrained parameters are distinct from the constrained * parameters (where one or more parameters are linearly dependent * on the refined value of another). Least-squares restraints * often depend on geometry or energy considerations and this * makes their direct contribution to this number, and to the * goodness-of-fit calculation, difficult to assess. * @return IntColumn */ public IntColumn getNumberParameters() { return new DelegatingIntColumn(parentBlock.getColumn("refine_ls_number_parameters")); } /** * Number of unique reflections used in the least-squares refinement. * @return IntColumn */ public IntColumn getNumberReflns() { return new DelegatingIntColumn(parentBlock.getAliasedColumn("refine_ls_number_reflns_all", "refine_ls_number_reflns")); } /** * The number of reflections that satisfy the resolution limits * established by _refine_ls.d_res_high and _refine_ls.d_res_low * and the observation limit established by _reflns.threshold_expression. * @return IntColumn */ public IntColumn getNumberReflnsGt() { return new DelegatingIntColumn(parentBlock.getAliasedColumn("refine_ls_number_reflns_obs", "refine_ls_number_reflns_gt")); } /** * Number of restrained parameters in the least-squares refinement. These * parameters do not directly dependent on another refined parameter. Often * restrained parameters involve geometry or energy dependencies. See also * _atom_site.constraints and _atom_site.refinement_flags_*. A description * of refinement constraints may appear in _refine.special_details. * @return IntColumn */ public IntColumn getNumberRestraints() { return new DelegatingIntColumn(parentBlock.getColumn("refine_ls_number_restraints")); } /** * Residual factor for all reflections satisfying the resolution limits * specified by _refine_ls.d_res_high and _refine_ls.d_res_low. This is * the conventional R factor. See also wR factor definitions. * * sum | F(meas) - F(calc) | * R = ------------------------ * sum | F(meas) | * * F(meas) = the measured structure-factor amplitudes * F(calc) = the calculated structure-factor amplitudes * and the sum is taken over the specified reflections * @return FloatColumn */ public FloatColumn getRFactorAll() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("refine_ls_R_factor_all", "refine_ls_r_factor_all")); } /** * Residual factor for the reflections judged significantly intense * (see _reflns.number_gt and _reflns.threshold_expression) and included * in the refinement. The reflections also satisfy the resolution limits * specified by _refine_ls.d_res_high and _refine_ls.d_res_low. This is * the conventional R factor. * * sum | F(meas_gt) - F(calc) | * R = ----------------------------- * sum | F(meas_gt) | * * F(meas_gt) = the 'observed' structure-factor amplitudes * F(calc) = the calculated structure-factor amplitudes * and the sum is taken over the specified reflections * @return FloatColumn */ public FloatColumn getRFactorGt() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("refine_ls_R_factor_obs", "refine_ls_R_factor_gt", "refine_ls_r_factor_gt")); } /** * Residual factor R(Fsqd), calculated on the squared amplitudes of the * measured and calculated structure factors, for significantly intense * reflections (satisfying _reflns.threshold_expression) and included in * the refinement. The reflections also satisfy the resolution limits * specified by _refine_ls.d_res_high and _refine_ls.d_res_low. * * sum | F(meas_gt)^2^ - F(calc)^2^ | * R(Fsqd) = ------------------------------------ * sum F(meas_gt)^2^ * * F(meas_gt)^2^ = squares of the 'observed' structure-factor * F(calc)^2^ = squares of the calculated structure-factor * and the sum is taken over the specified reflections * @return FloatColumn */ public FloatColumn getRFsqdFactor() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("refine_ls_R_Fsqd_factor_obs", "refine_ls_r_fsqd_factor")); } /** * Residual factor R(I) for significantly intense reflections (satisfying * _reflns.threshold_expression) and included in the refinement. This is * most often calculated in Rietveld refinements of powder data, where it * is referred to as R~B~ or R~Bragg~. * * sum | I(meas_gt) - I(calc) | * R(I) = ----------------------------- * sum | I(meas_gt) | * * I(meas_gt) = the net 'observed' intensities * I(calc) = the net calculated intensities * and the sum is taken over the specified reflections * @return FloatColumn */ public FloatColumn getRIFactor() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("refine_ls_R_I_factor_obs", "refine_ls_r_i_factor")); } /** * Least-squares goodness-of-fit parameter S' for all reflections after * the final cycle of least squares. This parameter explicitly includes * the restraints applied in the least-squares process. See also * _refine_ls.goodness_of_fit_all definition. * * {sum { w [ Y(meas) - Y(calc) ]^2^ } }^1/2^ * { + sum~r~ { w~r~ [ P(calc) - P(targ) ]^2^ } } * S' = { -------------------------------------------------- } * { N~ref~ + N~restr~ - N~param~ } * * Y(meas) = the measured coefficients * (see _refine_ls.structure_factor_coef) * Y(calc) = the calculated coefficients * (see _refine_ls.structure_factor_coef) * w = the least-squares reflection weight * [1/square of standard uncertainty (e.s.d.)] * P(calc) = the calculated restraint values * P(targ) = the target restraint values * w~r~ = the restraint weight * * N~ref~ = the number of reflections used in the refinement * (see _refine_ls.number_reflns) * N~restr~ = the number of restraints * (see _refine_ls.number_restraints) * N~param~ = the number of refined parameters * (see _refine_ls.number_parameters) * * sum is taken over the specified reflections * sum~r~ is taken over the restraints * @return FloatColumn */ public FloatColumn getRestrainedSAll() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("refine_ls_restrained_S_all", "refine_ls_restrained_s_all")); } /** * Least-squares goodness-of-fit parameter S' for significantly intense * reflections (satisfying _reflns.threshold_expression) after the final * cycle of least squares. This parameter explicitly includes the restraints * applied. The expression for S' is given in _refine_ls.restrained_S_all. * * {sum { w [ Y(meas_gt) - Y(calc) ]^2^ } }^1/2^ * { + sum~r~ { w~r~ [ P(calc) - P(targ) ]^2^ } } * S' = { -------------------------------------------------- } * { N~ref~ + N~restr~ - N~param~ } * * Y(meas_gt) = the 'observed' coefficients * (see _refine_ls.structure_factor_coef) * Y(calc) = the calculated coefficients * (see _refine_ls.structure_factor_coef) * w = the least-squares reflection weight * [1/square of standard uncertainty (e.s.d.)] * P(calc) = the calculated restraint values * P(targ) = the target restraint values * w~r~ = the restraint weight * * N~ref~ = the number of reflections used in the refinement * (see _refine_ls.number_reflns) * N~restr~ = the number of restraints * (see _refine_ls.number_restraints) * N~param~ = the number of refined parameters * (see _refine_ls.number_parameters) * * sum is taken over the specified reflections * sum~r~ is taken over the restraints * @return FloatColumn */ public FloatColumn getRestrainedSGt() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("refine_ls_restrained_S_obs", "refine_ls_restrained_s_gt")); } /** * The largest ratio of the final least-squares parameter shift * to the final standard uncertainty (s.u., formerly described * as estimated standard deviation, e.s.d.). * @return FloatColumn */ public FloatColumn getShiftOverSuMax() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("refine_ls_shift_over_esd_max", "refine_ls_shift_over_su_max")); } /** * Upper limit for the largest ratio of the final l-s parameter * shift divided by the final standard uncertainty. This item is * used when the largest value of the shift divided by the final * standard uncertainty is too small to measure. * @return FloatColumn */ public FloatColumn getShiftOverSuMaxLt() { return new DelegatingFloatColumn(parentBlock.getColumn("refine_ls_shift_over_su_max_lt")); } /** * The average ratio of the final least-squares parameter shift * to the final standard uncertainty (s.u., formerly described * as estimated standard deviation, e.s.d.). * @return FloatColumn */ public FloatColumn getShiftOverSuMean() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("refine_ls_shift_over_esd_mean", "refine_ls_shift_over_su_mean")); } /** * Upper limit for the average ratio of the final l-s parameter * shift divided by the final standard uncertainty. This item is * used when the average value of the shift divided by the final * standard uncertainty is too small to measure. * @return FloatColumn */ public FloatColumn getShiftOverSuMeanLt() { return new DelegatingFloatColumn(parentBlock.getColumn("refine_ls_shift_over_su_mean_lt")); } /** * Structure-factor coefficient used in the least-squares process. * @return StrColumn */ public StrColumn getStructureFactorCoef() { return new DelegatingStrColumn(parentBlock.getColumn("refine_ls_structure_factor_coef")); } /** * Description of special aspects of the weighting scheme used in the * least-squares refinement. Used to describe the weighting when the * value of _refine_ls.weighting_scheme is specified as 'calc'. * @return StrColumn */ public StrColumn getWeightingDetails() { return new DelegatingStrColumn(parentBlock.getColumn("refine_ls_weighting_details")); } /** * General description of the weighting scheme used in the least-squares. * An enumerated code should be contained in this description. * @return StrColumn */ public StrColumn getWeightingScheme() { return new DelegatingStrColumn(parentBlock.getColumn("refine_ls_weighting_scheme")); } /** * Weighted residual factors for all reflections satisfying the resolution * limits specified by _refine_ls.d_res_high and _refine_ls.d_res_low. * See also the _refine_ls.R_factor_all definition. * * ( sum w [ Y(meas) - Y(calc) ]^2^ )^1/2^ * wR = ( ------------------------------ ) * ( sum w Y(meas)^2^ ) * * Y(meas) = the measured amplitude _refine_ls.structure_factor_coef * Y(calc) = the calculated amplitude _refine_ls.structure_factor_coef * w = the least-squares weight * and the sum is taken over the specified reflections * @return FloatColumn */ public FloatColumn getWrFactorAll() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("refine_ls_wR_factor_all", "refine_ls_wr_factor_all")); } /** * Weighted residual factors for significantly intense reflections * (satisfying _reflns.threshold_expression) included in the refinement. * The reflections must also satisfy the resolution limits established by * _refine_ls.d_res_high and _refine_ls.d_res_low. * * ( sum w [ Y(meas_gt) - Y(calc) ]^2^ )^1/2^ * wR = ( ---------------------------------- ) * ( sum w Y(meas_gt)^2^ ) * * Y(meas_gt) = the 'observed' amplitude _refine_ls.structure_factor_coef * Y(calc) = the calculated amplitude _refine_ls.structure_factor_coef * w = the least-squares weight * and the sum is taken over the specified reflections * @return FloatColumn */ public FloatColumn getWrFactorGt() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("refine_ls_wR_factor_obs", "refine_ls_wr_factor_gt")); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/core/RefineLsClass.java000066400000000000000000000061361476632315300315040ustar00rootroot00000000000000package org.rcsb.cif.schema.core; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class RefineLsClass extends DelegatingCategory.DelegatingCifCoreCategory { private static final String NAME = "refine_ls_class"; public RefineLsClass(CifCoreBlock parentBlock) { super(NAME, parentBlock); } /** * Code identifying a certain reflection class. * @return StrColumn */ public StrColumn getCode() { return new DelegatingStrColumn(parentBlock.getColumn("refine_ls_class_code")); } /** * Highest resolution for the reflections in this class. * This corresponds to the smallest interplanar d value. * @return FloatColumn */ public FloatColumn getDResHigh() { return new DelegatingFloatColumn(parentBlock.getColumn("refine_ls_class_d_res_high")); } /** * Lowest resolution for the reflections in this class. * This corresponds to the largest interplanar d value. * @return FloatColumn */ public FloatColumn getDResLow() { return new DelegatingFloatColumn(parentBlock.getColumn("refine_ls_class_d_res_low")); } /** * Residual factor for reflections in this class included in the * refinement. See _refine_ls.R_factor_all definition for details. * @return FloatColumn */ public FloatColumn getRFactorAll() { return new DelegatingFloatColumn(parentBlock.getColumn("refine_ls_class_r_factor_all")); } /** * Residual factor for the reflections in this class judged * significantly intense (see _reflns.threshold_expression) and * included in refinement. See _refine_ls.R_factor_gt for details. * @return FloatColumn */ public FloatColumn getRFactorGt() { return new DelegatingFloatColumn(parentBlock.getColumn("refine_ls_class_r_factor_gt")); } /** * Residual factor R(F^2^) for reflections in this class judged * significantly intense (see _reflns.threshold_expression) and * included in refinement. See _refine_ls.R_Fsqd_factor for details. * @return FloatColumn */ public FloatColumn getRFsqdFactor() { return new DelegatingFloatColumn(parentBlock.getColumn("refine_ls_class_r_fsqd_factor")); } /** * Residual factor R(I) for reflections in this class judged * significantly intense (see _reflns.threshold_expression) and * included in refinement. See _refine_ls.R_I_factor for details. * @return FloatColumn */ public FloatColumn getRIFactor() { return new DelegatingFloatColumn(parentBlock.getColumn("refine_ls_class_r_i_factor")); } /** * Weight residual for all reflections in this class judged * significantly intense (see _reflns.threshold_expression) and * included in refinement. See _refine_ls.wR_factor_all for details. * @return FloatColumn */ public FloatColumn getWrFactorAll() { return new DelegatingFloatColumn(parentBlock.getColumn("refine_ls_class_wr_factor_all")); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/core/Refln.java000066400000000000000000000350631476632315300300560ustar00rootroot00000000000000package org.rcsb.cif.schema.core; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class Refln extends DelegatingCategory.DelegatingCifCoreCategory { private static final String NAME = "refln"; public Refln(CifCoreBlock parentBlock) { super(NAME, parentBlock); } /** * The calculated real structure-factor component A =|Fcalc|cos(phase) * @return FloatColumn */ public FloatColumn getACalc() { return new DelegatingFloatColumn(parentBlock.getColumn("refln_a_calc")); } /** * Standard uncertainty of _refln.A_calc. * @return FloatColumn */ public FloatColumn getACalcSu() { return new DelegatingFloatColumn(parentBlock.getColumn("refln_a_calc_su")); } /** * The measured real structure-factor component A =|Fmeas|cos(phase) * @return FloatColumn */ public FloatColumn getAMeas() { return new DelegatingFloatColumn(parentBlock.getColumn("refln_a_meas")); } /** * Standard uncertainty of _refln.A_meas. * @return FloatColumn */ public FloatColumn getAMeasSu() { return new DelegatingFloatColumn(parentBlock.getColumn("refln_a_meas_su")); } /** * The calculated imaginary structure-factor component B =|Fcalc|sin(phase) * @return FloatColumn */ public FloatColumn getBCalc() { return new DelegatingFloatColumn(parentBlock.getColumn("refln_b_calc")); } /** * Standard uncertainty of _refln.B_calc. * @return FloatColumn */ public FloatColumn getBCalcSu() { return new DelegatingFloatColumn(parentBlock.getColumn("refln_b_calc_su")); } /** * The measured imaginary structure-factor component B =|Fmeas|sin(phase) * @return FloatColumn */ public FloatColumn getBMeas() { return new DelegatingFloatColumn(parentBlock.getColumn("refln_b_meas")); } /** * Standard uncertainty of _refln.B_meas. * @return FloatColumn */ public FloatColumn getBMeasSu() { return new DelegatingFloatColumn(parentBlock.getColumn("refln_b_meas_su")); } /** * Code identifying the class to which this reflection has been * assigned. This code must match a value of _reflns_class.code. * Reflections may be grouped into classes for a variety of * purposes. For example, for modulated structures each reflection * class may be defined by the number m=sum|m~i~|, where the m~i~ * are the integer coefficients that, in addition to h,k,l, index * the corresponding diffraction vector in the basis defined * for the reciprocal lattice. * @return StrColumn */ public StrColumn getClassCode() { return new DelegatingStrColumn(parentBlock.getColumn("refln_class_code")); } /** * The distance in angstroms between lattice planes in the crystal * with the indices _refln.hkl for this reflection. * @return FloatColumn */ public FloatColumn getDSpacing() { return new DelegatingFloatColumn(parentBlock.getColumn("refln_d_spacing")); } /** * The structure factor amplitude for the reflection calculated from * the atom site data. * @return FloatColumn */ public FloatColumn getFCalc() { return new DelegatingFloatColumn(parentBlock.getColumn("refln_f_calc")); } /** * Standard uncertainty of _refln.F_calc. * @return FloatColumn */ public FloatColumn getFCalcSu() { return new DelegatingFloatColumn(parentBlock.getColumn("refln_f_calc_su")); } /** * The structure factor vector for the reflection calculated from * the atom site data. * @return StrColumn */ public StrColumn getFComplex() { return new DelegatingStrColumn(parentBlock.getColumn("refln_f_complex")); } /** * Standard uncertainty of _refln.F_complex. * @return StrColumn */ public StrColumn getFComplexSu() { return new DelegatingStrColumn(parentBlock.getColumn("refln_f_complex_su")); } /** * The structure factor amplitude for the reflection derived from the * measured intensities. * @return FloatColumn */ public FloatColumn getFMeas() { return new DelegatingFloatColumn(parentBlock.getColumn("refln_f_meas")); } /** * The structure factor amplitude squared for the reflection calculated from * the atom site data. * @return FloatColumn */ public FloatColumn getFSquaredCalc() { return new DelegatingFloatColumn(parentBlock.getColumn("refln_f_squared_calc")); } /** * Standard uncertainty of _refln.F_squared_calc. * @return FloatColumn */ public FloatColumn getFSquaredCalcSu() { return new DelegatingFloatColumn(parentBlock.getColumn("refln_f_squared_calc_su")); } /** * The structure factor amplitude for the reflection derived from the * measured intensities. * @return FloatColumn */ public FloatColumn getFSquaredMeas() { return new DelegatingFloatColumn(parentBlock.getColumn("refln_f_squared_meas")); } /** * The figure of merit m for this reflection. * * int P~α~ exp(i*α) dα * m = -------------------- * int P~α~ dα * * P~α~ = the probability that the phase angle α is correct * * int is taken over the range α = 0 to 2 π. * @return FloatColumn */ public FloatColumn getFom() { return new DelegatingFloatColumn(parentBlock.getColumn("refln_fom")); } /** * Atomic scattering factor table for the scattering angle * of this diffraction vector and atom types in structure. * @return FloatColumn */ public FloatColumn getFormFactorTable() { return new DelegatingFloatColumn(parentBlock.getColumn("refln_form_factor_table")); } /** * The Miller indices as a reciprocal space vector. * @return IntColumn */ public IntColumn getHkl() { return new DelegatingIntColumn(parentBlock.getColumn("refln_hkl")); } /** * _refln.id must uniquely identify the reflection. * * Note that this item need not be a number; it can be any unique * identifier. * @return StrColumn */ public StrColumn getId() { return new DelegatingStrColumn(parentBlock.getColumn("refln_id")); } /** * The index of a reciprocal space vector. * @return IntColumn */ public IntColumn getIndexH() { return new DelegatingIntColumn(parentBlock.getColumn("refln_index_h")); } /** * The index of a reciprocal space vector. * @return IntColumn */ public IntColumn getIndexK() { return new DelegatingIntColumn(parentBlock.getColumn("refln_index_k")); } /** * The index of a reciprocal space vector. * @return IntColumn */ public IntColumn getIndexL() { return new DelegatingIntColumn(parentBlock.getColumn("refln_index_l")); } /** * The intensity of the reflection calculated from the atom site data. * @return FloatColumn */ public FloatColumn getIntensityCalc() { return new DelegatingFloatColumn(parentBlock.getColumn("refln_intensity_calc")); } /** * Standard uncertainty of _refln.intensity_calc. * @return FloatColumn */ public FloatColumn getIntensityCalcSu() { return new DelegatingFloatColumn(parentBlock.getColumn("refln_intensity_calc_su")); } /** * The intensity of the reflection derived from the diffraction measurements. * @return FloatColumn */ public FloatColumn getIntensityMeas() { return new DelegatingFloatColumn(parentBlock.getColumn("refln_intensity_meas")); } /** * The Lorentz-polarization factor appropriate for the instrument * used to measure the diffraction intensity. This is applied to * convert the net intensity into the measured F squared. * @return FloatColumn */ public FloatColumn getLpFactor() { return new DelegatingFloatColumn(parentBlock.getColumn("refln_lp_factor")); } /** * Mean path length through the crystal for this diffraction vector. * @return FloatColumn */ public FloatColumn getMeanPathLengthTbar() { return new DelegatingFloatColumn(parentBlock.getColumn("refln_mean_path_length_tbar")); } /** * The phase of the calculated structure-factor. * @return FloatColumn */ public FloatColumn getPhaseCalc() { return new DelegatingFloatColumn(parentBlock.getColumn("refln_phase_calc")); } /** * Standard uncertainty of _refln.phase_calc. * @return FloatColumn */ public FloatColumn getPhaseCalcSu() { return new DelegatingFloatColumn(parentBlock.getColumn("refln_phase_calc_su")); } /** * The phase of the measured structure-factor. This may be derived from * the atom site data if available or from the phase solution process * prior to determination of the structure. * @return FloatColumn */ public FloatColumn getPhaseMeas() { return new DelegatingFloatColumn(parentBlock.getColumn("refln_phase_meas")); } /** * Standard uncertainty of _refln.phase_meas. * @return FloatColumn */ public FloatColumn getPhaseMeasSu() { return new DelegatingFloatColumn(parentBlock.getColumn("refln_phase_meas_su")); } /** * Status code of reflection in the structure refinement process. * @return StrColumn */ public StrColumn getRefinementStatus() { return new DelegatingStrColumn(parentBlock.getColumn("refln_refinement_status")); } /** * Code identifying the scale (if there is more than one scale) used * convert the measured structure factor to a common absolute value. * @return StrColumn */ public StrColumn getScaleGroupCode() { return new DelegatingStrColumn(parentBlock.getColumn("refln_scale_group_code")); } /** * The symmetry reinforcement factor corresponding to the number of * times the reflection indices are generated identically from the * space-group symmetry operations. * @return IntColumn */ public IntColumn getSymmetryEpsilon() { return new DelegatingIntColumn(parentBlock.getColumn("refln_symmetry_epsilon")); } /** * The number of reflections symmetry-equivalent under the Laue * symmetry to the present reflection. In the Laue symmetry, Friedel * opposites (h k l and -h -k -l) are equivalent. Tables of * symmetry-equivalent reflections are available in International * Tables for Crystallography, Volume A (1987), section 10.2. * @return IntColumn */ public IntColumn getSymmetryMultiplicity() { return new DelegatingIntColumn(parentBlock.getColumn("refln_symmetry_multiplicity")); } /** * The mean wavelength in angstroms of radiation used to measure * this reflection. This is an important parameter for data * collected using energy-dispersive detectors or the Laue method. * @return FloatColumn */ public FloatColumn getWavelength() { return new DelegatingFloatColumn(parentBlock.getColumn("refln_wavelength")); } /** * Code identifying the wavelength in DIFFRN_RADIATION_WAVELENGTH list. * @return StrColumn */ public StrColumn getWavelengthId() { return new DelegatingStrColumn(parentBlock.getColumn("refln_wavelength_id")); } /** * Standard uncertainty of _refln.F_meas. * @return FloatColumn */ public FloatColumn getFMeasSigma() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("refln_F_meas_sigma", "refln_f_meas_su")); } /** * Standard uncertainty of _refln.F_meas. * @return FloatColumn */ public FloatColumn getFMeasSu() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("refln_F_meas_sigma", "refln_f_meas_su")); } /** * Standard uncertainty of _refln.F_squared_meas. * @return FloatColumn */ public FloatColumn getFSquaredSigma() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("refln_F_squared_sigma", "refln_f_squared_meas_su")); } /** * Standard uncertainty of _refln.F_squared_meas. * @return FloatColumn */ public FloatColumn getFSquaredMeasSu() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("refln_F_squared_sigma", "refln_f_squared_meas_su")); } /** * Code indicating how the reflection was included in the refinement * and R-factor calculations. * @return StrColumn */ public StrColumn getObservedStatus() { return new DelegatingStrColumn(parentBlock.getAliasedColumn("refln_observed_status", "refln_status", "refln_include_status")); } /** * Code indicating how the reflection was included in the refinement * and R-factor calculations. * @return StrColumn */ public StrColumn getStatus() { return new DelegatingStrColumn(parentBlock.getAliasedColumn("refln_observed_status", "refln_status", "refln_include_status")); } /** * Code indicating how the reflection was included in the refinement * and R-factor calculations. * @return StrColumn */ public StrColumn getIncludeStatus() { return new DelegatingStrColumn(parentBlock.getAliasedColumn("refln_observed_status", "refln_status", "refln_include_status")); } /** * Standard uncertainty of _refln.intensity_meas. * @return FloatColumn */ public FloatColumn getIntensitySigma() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("refln_intensity_sigma", "refln_intensity_meas_su")); } /** * Standard uncertainty of _refln.intensity_meas. * @return FloatColumn */ public FloatColumn getIntensityMeasSu() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("refln_intensity_sigma", "refln_intensity_meas_su")); } /** * The sin(θ)/λ value for this reflection. * @return FloatColumn */ public FloatColumn getSintOverLambda() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("refln_sint_over_lambda", "refln_sin_theta_over_lambda")); } /** * The sin(θ)/λ value for this reflection. * @return FloatColumn */ public FloatColumn getSinThetaOverLambda() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("refln_sint_over_lambda", "refln_sin_theta_over_lambda")); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/core/Reflns.java000066400000000000000000000240221476632315300302320ustar00rootroot00000000000000package org.rcsb.cif.schema.core; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class Reflns extends DelegatingCategory.DelegatingCifCoreCategory { private static final String NAME = "reflns"; public Reflns(CifCoreBlock parentBlock) { super(NAME, parentBlock); } /** * Yes or No flag on whether the anomalous dispersion scattering * components will be applied in the F complex calculation. * See _refln.F_complex * @return StrColumn */ public StrColumn getApplyDispersionToFcalc() { return new DelegatingStrColumn(parentBlock.getColumn("reflns_apply_dispersion_to_fcalc")); } /** * Highest resolution for the final REFLN data set. * This corresponds to the smallest interplanar d value. * @return FloatColumn */ public FloatColumn getDResolutionHigh() { return new DelegatingFloatColumn(parentBlock.getColumn("reflns_d_resolution_high")); } /** * Lowest resolution for the final REFLN data set. * This corresponds to the largest interplanar d value. * @return FloatColumn */ public FloatColumn getDResolutionLow() { return new DelegatingFloatColumn(parentBlock.getColumn("reflns_d_resolution_low")); } /** * The proportion of Friedel related reflections present in the number of * the 'independent reflections' specified by the item _reflns.number_total. * * This proportion is calculated as the ratio: * * [N(Crystal class) - N(Laue symmetry)] / N(Laue symmetry) * * where, working from the DIFFRN_REFLN list, * * N(Crystal class) is the number of reflections obtained on * averaging under the symmetry of the crystal class * N(Laue symmetry) is the number of reflections obtained on * averaging under the Laue symmetry. * * (a) For centrosymmetric structures its value is * necessarily equal to 0.0 as the crystal class * is identical to the Laue symmetry. * (b) For whole-sphere data for a crystal in the space * group P1, _reflns.Friedel_coverage is equal to 1.0, * as no reflection h k l is equivalent to -h -k -l * in the crystal class and all Friedel pairs * {h k l; -h -k -l} have been measured. * (c) For whole-sphere data in space group Pmm2, the value * will be < 1.0 because although reflections h k l and * -h -k -l are not equivalent when h k l indices are * non-zero, they are when l=0. * (d) For a crystal in the group Pmm2 measurements of the * two inequivalent octants h >= 0, k >=0, l lead to the * same value as in (c), whereas measurements of the * two equivalent octants h >= 0, k, l >= 0 will lead to * a zero value for _reflns.Friedel_coverage. * @return FloatColumn */ public FloatColumn getFriedelCoverage() { return new DelegatingFloatColumn(parentBlock.getColumn("reflns_friedel_coverage")); } /** * The ratio of Friedel pairs measured to _diffrn_reflns.theta_full * to the number theoretically possible (ignoring reflections in * centric projections and systematic absences throughout). * In contrast to _reflns.Friedel_coverage this can take values in * the full range 0 to 1 for any non-centrosymmetric space group, * and so one can see at a glance how completely the Friedel pairs * have been measured. For centrosymmetric space groups the value * would be given as not-applicable '.' * @return FloatColumn */ public FloatColumn getFriedelFractionFull() { return new DelegatingFloatColumn(parentBlock.getColumn("reflns_friedel_fraction_full")); } /** * The ratio of Friedel pairs measured to _diffrn_reflns.theta_max * to the number theoretically possible (ignoring reflections in * centric projections and systematic absences throughout). * In contrast to _reflns.Friedel_coverage this can take values in * the full range 0 to 1 for any non-centrosymmetric space group, * and so one can see at a glance how completely the Friedel pairs * have been measured. For centrosymmetric space groups the value * would be given as not-applicable '.' * @return FloatColumn */ public FloatColumn getFriedelFractionMax() { return new DelegatingFloatColumn(parentBlock.getColumn("reflns_friedel_fraction_max")); } /** * The index of a reciprocal space vector. * @return IntColumn */ public IntColumn getLimitHMax() { return new DelegatingIntColumn(parentBlock.getColumn("reflns_limit_h_max")); } /** * The index of a reciprocal space vector. * @return IntColumn */ public IntColumn getLimitHMin() { return new DelegatingIntColumn(parentBlock.getColumn("reflns_limit_h_min")); } /** * The index of a reciprocal space vector. * @return IntColumn */ public IntColumn getLimitKMax() { return new DelegatingIntColumn(parentBlock.getColumn("reflns_limit_k_max")); } /** * The index of a reciprocal space vector. * @return IntColumn */ public IntColumn getLimitKMin() { return new DelegatingIntColumn(parentBlock.getColumn("reflns_limit_k_min")); } /** * The index of a reciprocal space vector. * @return IntColumn */ public IntColumn getLimitLMax() { return new DelegatingIntColumn(parentBlock.getColumn("reflns_limit_l_max")); } /** * The index of a reciprocal space vector. * @return IntColumn */ public IntColumn getLimitLMin() { return new DelegatingIntColumn(parentBlock.getColumn("reflns_limit_l_min")); } /** * Maximum Miller indices of refined diffraction reflections. * @return FloatColumn */ public FloatColumn getLimitMax() { return new DelegatingFloatColumn(parentBlock.getColumn("reflns_limit_max")); } /** * Minimum Miller indices of refined diffraction reflections. * @return IntColumn */ public IntColumn getLimitMin() { return new DelegatingIntColumn(parentBlock.getColumn("reflns_limit_min")); } /** * Count of reflections in the REFLN set (not the DIFFRN_REFLN set) which * are significantly intense (see _reflns.threshold_expression). It may * include Friedel equivalent reflections (i.e. those which are equivalent * under the Laue symmetry but inequivalent under the crystal class), * depending on the nature of the structure and the procedures used. * @return IntColumn */ public IntColumn getNumberObs() { return new DelegatingIntColumn(parentBlock.getAliasedColumn("reflns_number_obs", "reflns_number_gt")); } /** * Count of reflections in the REFLN set (not the DIFFRN_REFLN set) which * are significantly intense (see _reflns.threshold_expression). It may * include Friedel equivalent reflections (i.e. those which are equivalent * under the Laue symmetry but inequivalent under the crystal class), * depending on the nature of the structure and the procedures used. * @return IntColumn */ public IntColumn getNumberGt() { return new DelegatingIntColumn(parentBlock.getAliasedColumn("reflns_number_obs", "reflns_number_gt")); } /** * Number of reflections in the REFLN set (not the DIFFRN_REFLN set). It may * include Friedel equivalent reflections (i.e. those which are equivalent * under the Laue symmetry but inequivalent under the crystal class), * depending on the nature of the structure and the procedures used. * @return IntColumn */ public IntColumn getNumberAll() { return new DelegatingIntColumn(parentBlock.getAliasedColumn("reflns_number_all", "reflns_number_total")); } /** * Number of reflections in the REFLN set (not the DIFFRN_REFLN set). It may * include Friedel equivalent reflections (i.e. those which are equivalent * under the Laue symmetry but inequivalent under the crystal class), * depending on the nature of the structure and the procedures used. * @return IntColumn */ public IntColumn getNumberTotal() { return new DelegatingIntColumn(parentBlock.getAliasedColumn("reflns_number_all", "reflns_number_total")); } /** * Description of the properties of the REFLN reflection list that is not * given in other data items. Should include details about the averaging * of symmetry-equivalent reflections including Friedel pairs. * @return StrColumn */ public StrColumn getDetails() { return new DelegatingStrColumn(parentBlock.getAliasedColumn("reflns_details", "reflns_special_details")); } /** * Description of the properties of the REFLN reflection list that is not * given in other data items. Should include details about the averaging * of symmetry-equivalent reflections including Friedel pairs. * @return StrColumn */ public StrColumn getSpecialDetails() { return new DelegatingStrColumn(parentBlock.getAliasedColumn("reflns_details", "reflns_special_details")); } /** * Description of the criterion used to classify a reflection as having a * "significant intensity". This criterion is usually expressed in terms * of a u(I) or u(F) threshold. "u" is the standard uncertainty. * @return StrColumn */ public StrColumn getObservedCriterion() { return new DelegatingStrColumn(parentBlock.getAliasedColumn("reflns_observed_criterion", "reflns_threshold_expression")); } /** * Description of the criterion used to classify a reflection as having a * "significant intensity". This criterion is usually expressed in terms * of a u(I) or u(F) threshold. "u" is the standard uncertainty. * @return StrColumn */ public StrColumn getThresholdExpression() { return new DelegatingStrColumn(parentBlock.getAliasedColumn("reflns_observed_criterion", "reflns_threshold_expression")); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/core/ReflnsClass.java000066400000000000000000000136421476632315300312260ustar00rootroot00000000000000package org.rcsb.cif.schema.core; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class ReflnsClass extends DelegatingCategory.DelegatingCifCoreCategory { private static final String NAME = "reflns_class"; public ReflnsClass(CifCoreBlock parentBlock) { super(NAME, parentBlock); } /** * Code identifying a reflection class. * @return StrColumn */ public StrColumn getCode() { return new DelegatingStrColumn(parentBlock.getColumn("reflns_class_code")); } /** * Highest resolution for the reflections in this class. * This corresponds to the smallest interplanar d value. * @return FloatColumn */ public FloatColumn getDResHigh() { return new DelegatingFloatColumn(parentBlock.getColumn("reflns_class_d_res_high")); } /** * Lowest resolution for the reflections in this class. * This corresponds to the largest interplanar d value. * @return FloatColumn */ public FloatColumn getDResLow() { return new DelegatingFloatColumn(parentBlock.getColumn("reflns_class_d_res_low")); } /** * Description of a reflection class. * @return StrColumn */ public StrColumn getDescription() { return new DelegatingStrColumn(parentBlock.getColumn("reflns_class_description")); } /** * Count of reflections in this REFLN class (not the DIFFRN_REFLN set) * which are significantly intense (see _reflns.threshold_expression). It may * include Friedel equivalent reflections (i.e. those which are equivalent * under the Laue symmetry but inequivalent under the crystal class), * depending on the nature of the structure and the procedures used. * @return IntColumn */ public IntColumn getNumberGt() { return new DelegatingIntColumn(parentBlock.getColumn("reflns_class_number_gt")); } /** * Count of reflections in this REFLN class (not the DIFFRN_REFLN set). It * may include Friedel equivalent reflections (those which are equivalent * under the Laue symmetry but inequivalent under the crystal class), * depending on the nature of the structure and the procedures used. * @return IntColumn */ public IntColumn getNumberTotal() { return new DelegatingIntColumn(parentBlock.getColumn("reflns_class_number_total")); } /** * Residual factor for reflections in this class used in refinement. * * sum | F(meas) - F(calc) | * R(F all) = ------------------------ * sum | F(meas) | * * F(meas) = the measured structure-factor amplitudes * F(calc) = the calculated structure-factor amplitudes * * and the sum is taken over the specified reflections * @return FloatColumn */ public FloatColumn getRFactorAll() { return new DelegatingFloatColumn(parentBlock.getColumn("reflns_class_r_factor_all")); } /** * Residual factor for the reflections in this class judged * significantly intense (i.e. greater than required by the * _reflns.threshold_expression) and included in the refinement. * * sum | F(meas_gt) - F(calc) | * R(F gt) = -------------------------------- * sum | F(meas_gt) | * * F(meas) = the measured structure-factor amplitudes * F(calc) = the calculated structure-factor amplitudes * * and the sum is taken over the specified reflections * @return FloatColumn */ public FloatColumn getRFactorGt() { return new DelegatingFloatColumn(parentBlock.getColumn("reflns_class_r_factor_gt")); } /** * Residual factor R(F^2^) for reflections in this class judged * significantly intense (i.e. greater than required by the * _reflns.threshold_expression) and included in the refinement. * * sum | F(meas_gt)^2^ - F(calc)^2^ | * R(Fsqd gt) = ------------------------------------ * sum F(meas_gt)^2^ * * F(meas_gt)^2^ = square of the 'observed' structure-factor * F(calc )^2^ = square of the calculated structure-factor * * and the sum is taken over the specified reflections * @return FloatColumn */ public FloatColumn getRFsqdFactor() { return new DelegatingFloatColumn(parentBlock.getColumn("reflns_class_r_fsqd_factor")); } /** * Residual factor R(I) for reflections in this class judged * significantly intense (i.e. greater than required by the * _reflns.threshold_expression) and included in the refinement. * * sum | I(meas_gt) - I(calc) | * R(I gt) = ---------------------------- * sum | I(meas_gt) | * * I(meas_gt) = the net 'observed' intensity * I(calc ) = the net calculated intensity * * and the sum is taken over the specified reflections * @return FloatColumn */ public FloatColumn getRIFactor() { return new DelegatingFloatColumn(parentBlock.getColumn("reflns_class_r_i_factor")); } /** * For each reflection class, the weighted residual factors for all * reflections included in the refinement. The reflections also * satisfy the resolution limits established by * _reflns_class.d_res_high and _reflns_class.d_res_low. * * ( sum w [ Y(meas) - Y(calc) ]^2^ )^1/2^ * wR = ( ------------------------------- ) * ( sum w Y(meas)^2^ ) * * Y(meas) = the measured amplitudes specified by * _refine_ls.structure_factor_coef * Y(calc) = the calculated amplitudes specified by * _refine_ls.structure_factor_coef * w = the least-squares weights * * and the sum is taken over the reflections of this class. * @return FloatColumn */ public FloatColumn getWrFactorAll() { return new DelegatingFloatColumn(parentBlock.getColumn("reflns_class_wr_factor_all")); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/core/ReflnsScale.java000066400000000000000000000042151476632315300312040ustar00rootroot00000000000000package org.rcsb.cif.schema.core; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class ReflnsScale extends DelegatingCategory.DelegatingCifCoreCategory { private static final String NAME = "reflns_scale"; public ReflnsScale(CifCoreBlock parentBlock) { super(NAME, parentBlock); } /** * Code identifying a reflection scale group. These names need not * correspond to _diffrn_scale_group.code names. * @return StrColumn */ public StrColumn getGroupCode() { return new DelegatingStrColumn(parentBlock.getColumn("reflns_scale_group_code")); } /** * Structure factor scale for this scale group. * @return FloatColumn */ public FloatColumn getMeasF() { return new DelegatingFloatColumn(parentBlock.getColumn("reflns_scale_meas_f")); } /** * Standard uncertainty of _reflns_scale.meas_F. * @return FloatColumn */ public FloatColumn getMeasFSu() { return new DelegatingFloatColumn(parentBlock.getColumn("reflns_scale_meas_f_su")); } /** * Structure factor squared scale for this scale group. * @return FloatColumn */ public FloatColumn getMeasFSquared() { return new DelegatingFloatColumn(parentBlock.getColumn("reflns_scale_meas_f_squared")); } /** * Standard uncertainty of _reflns_scale.meas_F_squared. * @return FloatColumn */ public FloatColumn getMeasFSquaredSu() { return new DelegatingFloatColumn(parentBlock.getColumn("reflns_scale_meas_f_squared_su")); } /** * Net intensity scale for this scale group. * @return FloatColumn */ public FloatColumn getMeasIntensity() { return new DelegatingFloatColumn(parentBlock.getColumn("reflns_scale_meas_intensity")); } /** * Standard uncertainty of _reflns_scale.meas_intensity. * @return FloatColumn */ public FloatColumn getMeasIntensitySu() { return new DelegatingFloatColumn(parentBlock.getColumn("reflns_scale_meas_intensity_su")); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/core/ReflnsShell.java000066400000000000000000000261051476632315300312260ustar00rootroot00000000000000package org.rcsb.cif.schema.core; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class ReflnsShell extends DelegatingCategory.DelegatingCifCoreCategory { private static final String NAME = "reflns_shell"; public ReflnsShell(CifCoreBlock parentBlock) { super(NAME, parentBlock); } /** * Highest resolution for the reflections in this shell. * This corresponds to the smallest interplanar d value. * @return FloatColumn */ public FloatColumn getDResHigh() { return new DelegatingFloatColumn(parentBlock.getColumn("reflns_shell_d_res_high")); } /** * Resolution for the reflections in this shell stored as * the list of lowest and highest values. This is the * category key. * @return FloatColumn */ public FloatColumn getDResLimits() { return new DelegatingFloatColumn(parentBlock.getColumn("reflns_shell_d_res_limits")); } /** * Lowest resolution for the reflections in this shell. * This corresponds to the largest interplanar d value. * @return FloatColumn */ public FloatColumn getDResLow() { return new DelegatingFloatColumn(parentBlock.getColumn("reflns_shell_d_res_low")); } /** * Total count of reflections measured for this resolution shell. * @return IntColumn */ public IntColumn getNumberMeasuredAll() { return new DelegatingIntColumn(parentBlock.getColumn("reflns_shell_number_measured_all")); } /** * Count of symmetry-unique reflections present in this reflection shell. * @return IntColumn */ public IntColumn getNumberUniqueAll() { return new DelegatingIntColumn(parentBlock.getColumn("reflns_shell_number_unique_all")); } /** * Percentage of reflections present in this shell over that possible. * @return FloatColumn */ public FloatColumn getPercentPossibleAll() { return new DelegatingFloatColumn(parentBlock.getColumn("reflns_shell_percent_possible_all")); } /** * Rmerge(F) for all reflections in a given shell. * * sum~i~ ( sum~j~ | F~j~ - <F> | ) * Rmerge(F) = -------------------------------- * sum~i~ ( sum~j~ <F> ) * * F~j~ = the amplitude of the jth observation of reflection i * <F> = the mean of the amplitudes of all observations of * reflection i * * sum~i~ is taken over all reflections * sum~j~ is taken over all observations of each reflection. * @return FloatColumn */ public FloatColumn getRmergeFAll() { return new DelegatingFloatColumn(parentBlock.getColumn("reflns_shell_rmerge_f_all")); } /** * Rmerge(I) for all reflections in a given shell. * * sum~i~ ( sum~j~ | I~j~ - <I> | ) * Rmerge(I) = -------------------------------- * sum~i~ ( sum~j~ <I> ) * * I~j~ = the intensity of the jth observation of reflection i * <I> = the mean of the intensities of all observations of * reflection i * * sum~i~ is taken over all reflections * sum~j~ is taken over all observations of each reflection. * @return FloatColumn */ public FloatColumn getRmergeIAll() { return new DelegatingFloatColumn(parentBlock.getColumn("reflns_shell_rmerge_i_all")); } /** * Ratio of the mean intensity in a shell to the mean standard uncertainty * of the intensities in the shell. * @return FloatColumn */ public FloatColumn getMeanIOverSigIAll() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("reflns_shell_meanI_over_sigI_all", "reflns_shell_meanI_over_uI_all", "reflns_shell_meani_over_sui_all")); } /** * Ratio of the mean intensity in a shell to the mean standard uncertainty * of the intensities in the shell. * @return FloatColumn */ public FloatColumn getMeanIOverUIAll() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("reflns_shell_meanI_over_sigI_all", "reflns_shell_meanI_over_uI_all", "reflns_shell_meani_over_sui_all")); } /** * Ratio of the mean intensity in a shell to the mean standard uncertainty * of the intensities in the shell. * @return FloatColumn */ public FloatColumn getMeaniOverSuiAll() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("reflns_shell_meanI_over_sigI_all", "reflns_shell_meanI_over_uI_all", "reflns_shell_meani_over_sui_all")); } /** * Ratio of the mean intensity of significantly intense reflections (see * _reflns.threshold_expression) in this shell to the mean standard * uncertainty of the intensities in the shell. * @return FloatColumn */ public FloatColumn getMeanIOverSigIObs() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("reflns_shell_meanI_over_sigI_obs", "reflns_shell_meanI_over_sigI_gt", "reflns_shell_meanI_over_uI_gt", "reflns_shell_meani_over_sui_gt")); } /** * Ratio of the mean intensity of significantly intense reflections (see * _reflns.threshold_expression) in this shell to the mean standard * uncertainty of the intensities in the shell. * @return FloatColumn */ public FloatColumn getMeanIOverSigIGt() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("reflns_shell_meanI_over_sigI_obs", "reflns_shell_meanI_over_sigI_gt", "reflns_shell_meanI_over_uI_gt", "reflns_shell_meani_over_sui_gt")); } /** * Ratio of the mean intensity of significantly intense reflections (see * _reflns.threshold_expression) in this shell to the mean standard * uncertainty of the intensities in the shell. * @return FloatColumn */ public FloatColumn getMeanIOverUIGt() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("reflns_shell_meanI_over_sigI_obs", "reflns_shell_meanI_over_sigI_gt", "reflns_shell_meanI_over_uI_gt", "reflns_shell_meani_over_sui_gt")); } /** * Ratio of the mean intensity of significantly intense reflections (see * _reflns.threshold_expression) in this shell to the mean standard * uncertainty of the intensities in the shell. * @return FloatColumn */ public FloatColumn getMeaniOverSuiGt() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("reflns_shell_meanI_over_sigI_obs", "reflns_shell_meanI_over_sigI_gt", "reflns_shell_meanI_over_uI_gt", "reflns_shell_meani_over_sui_gt")); } /** * Number of reflections measured for this resolution shell which are * significantly intense (see _reflns.threshold_expression). * @return IntColumn */ public IntColumn getNumberMeasuredObs() { return new DelegatingIntColumn(parentBlock.getAliasedColumn("reflns_shell_number_measured_obs", "reflns_shell_number_measured_gt")); } /** * Number of reflections measured for this resolution shell which are * significantly intense (see _reflns.threshold_expression). * @return IntColumn */ public IntColumn getNumberMeasuredGt() { return new DelegatingIntColumn(parentBlock.getAliasedColumn("reflns_shell_number_measured_obs", "reflns_shell_number_measured_gt")); } /** * Count of symmetry-unique reflections possible in this reflection shell. * @return IntColumn */ public IntColumn getNumberPossibleAll() { return new DelegatingIntColumn(parentBlock.getAliasedColumn("reflns_shell_number_possible_all", "reflns_shell_number_possible")); } /** * Count of symmetry-unique reflections possible in this reflection shell. * @return IntColumn */ public IntColumn getNumberPossible() { return new DelegatingIntColumn(parentBlock.getAliasedColumn("reflns_shell_number_possible_all", "reflns_shell_number_possible")); } /** * Number of symmetry-unique reflections present in this reflection shell * which are significantly intense (see _reflns.threshold_expression). * @return IntColumn */ public IntColumn getNumberUniqueObs() { return new DelegatingIntColumn(parentBlock.getAliasedColumn("reflns_shell_number_unique_obs", "reflns_shell_number_unique_gt")); } /** * Number of symmetry-unique reflections present in this reflection shell * which are significantly intense (see _reflns.threshold_expression). * @return IntColumn */ public IntColumn getNumberUniqueGt() { return new DelegatingIntColumn(parentBlock.getAliasedColumn("reflns_shell_number_unique_obs", "reflns_shell_number_unique_gt")); } /** * Percentage of reflections present in this shell which are significantly * intense (see _reflns.threshold_expression), over that possible. * @return FloatColumn */ public FloatColumn getPercentPossibleObs() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("reflns_shell_percent_possible_obs", "reflns_shell_percent_possible_gt")); } /** * Percentage of reflections present in this shell which are significantly * intense (see _reflns.threshold_expression), over that possible. * @return FloatColumn */ public FloatColumn getPercentPossibleGt() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("reflns_shell_percent_possible_obs", "reflns_shell_percent_possible_gt")); } /** * Rmerge(F) for reflections in a shell which are significantly intense * (see _reflns.threshold_expression). The residual merge expression is * shown in the _reflns_shell.Rmerge_F_all definition. * @return FloatColumn */ public FloatColumn getRmergeFObs() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("reflns_shell_Rmerge_F_obs", "reflns_shell_rmerge_f_gt")); } /** * Rmerge(F) for reflections in a shell which are significantly intense * (see _reflns.threshold_expression). The residual merge expression is * shown in the _reflns_shell.Rmerge_F_all definition. * @return FloatColumn */ public FloatColumn getRmergeFGt() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("reflns_shell_Rmerge_F_obs", "reflns_shell_rmerge_f_gt")); } /** * Rmerge(I) for reflections in a shell which are significantly intense * (see _reflns.threshold_expression). The residual merge expression is * shown in the _reflns_shell.Rmerge_I_all definition. * @return FloatColumn */ public FloatColumn getRmergeIObs() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("reflns_shell_Rmerge_I_obs", "reflns_shell_rmerge_i_gt")); } /** * Rmerge(I) for reflections in a shell which are significantly intense * (see _reflns.threshold_expression). The residual merge expression is * shown in the _reflns_shell.Rmerge_I_all definition. * @return FloatColumn */ public FloatColumn getRmergeIGt() { return new DelegatingFloatColumn(parentBlock.getAliasedColumn("reflns_shell_Rmerge_I_obs", "reflns_shell_rmerge_i_gt")); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/core/SpaceGroup.java000066400000000000000000000274121476632315300310570ustar00rootroot00000000000000package org.rcsb.cif.schema.core; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class SpaceGroup extends DelegatingCategory.DelegatingCifCoreCategory { private static final String NAME = "space_group"; public SpaceGroup(CifCoreBlock parentBlock) { super(NAME, parentBlock); } /** * The symbol denoting the lattice type (Bravais type) to which the * translational subgroup (vector lattice) of the space group * belongs. It consists of a lower-case letter indicating the * crystal system followed by an upper-case letter indicating * the lattice centring. The setting-independent symbol mS * replaces the setting-dependent symbols mB and mC, and the * setting-independent symbol oS replaces the setting-dependent * symbols oA, oB and oC. * * Ref: International Tables for Crystallography (2002). Volume A, * Space-group symmetry, edited by Th. Hahn, 5th ed., p. 15. * Dordrecht: Kluwer Academic Publishers. * @return StrColumn */ public StrColumn getBravaisType() { return new DelegatingStrColumn(parentBlock.getColumn("space_group_bravais_type")); } /** * Symbol for the lattice centring. This symbol may be dependent * on the coordinate system chosen. * @return StrColumn */ public StrColumn getCentringType() { return new DelegatingStrColumn(parentBlock.getColumn("space_group_centring_type")); } /** * The name of the system of geometric crystal classes of space * groups (crystal system) to which the space group belongs. * Note that rhombohedral space groups belong to the * trigonal system. * @return StrColumn */ public StrColumn getCrystalSystem() { return new DelegatingStrColumn(parentBlock.getColumn("space_group_crystal_system")); } /** * A qualifier taken from the enumeration list identifying which * setting in International Tables for Crystallography Volume A * (2002) (IT) is used. See IT Table 4.3.2.1, Section 2.2.16, * Table 2.2.16.1, Section 2.2.16.1 and Fig. 2.2.6.4. This item * is not computer-interpretable and cannot be used to define the * coordinate system. * * Ref: International Tables for Crystallography (2002). Volume A, * Space-group symmetry, edited by Th. Hahn, 5th ed. * Dordrecht: Kluwer Academic Publishers. * @return StrColumn */ public StrColumn getItCoordinateSystemCode() { return new DelegatingStrColumn(parentBlock.getColumn("space_group_it_coordinate_system_code")); } /** * The Hermann-Mauguin symbol of the geometric crystal class of the * point group of the space group where a centre of inversion is * added if not already present. * @return StrColumn */ public StrColumn getLaueClass() { return new DelegatingStrColumn(parentBlock.getColumn("space_group_laue_class")); } /** * Number of unique symmetry elements in the space group. * @return IntColumn */ public IntColumn getMultiplicity() { return new DelegatingIntColumn(parentBlock.getColumn("space_group_multiplicity")); } /** * _space_group.name_H-M_alt allows for any Hermann-Mauguin symbol * to be given. The way in which this item is used is determined * by the user and in general is not intended to be interpreted by * computer. It may, for example, be used to give one of the * extended Hermann-Mauguin symbols given in Table 4.3.1 of * International Tables for Crystallography Vol. A (1995) or * a Hermann-Mauguin symbol for a conventional or unconventional * setting. * Each component of the space group name is separated by a * space or underscore. The use of space is strongly * recommended. The underscore is only retained because it * was used in earlier archived files. It should not be * used in new CIFs. Subscripts should appear without special * symbols. Bars should be given as negative signs before the * numbers to which they apply. * The commonly used Hermann-Mauguin symbol determines the space * group type uniquely, but a given space group type may be * described by more than one Hermann-Mauguin symbol. The space * group type is best described using _space_group.IT_number. * The Hermann-Mauguin symbol may contain information on the * choice of basis though not on the choice of origin. To * define the setting uniquely use _space_group.name_Hall or * list the symmetry operations. * @return StrColumn */ public StrColumn getNameH_mAlt() { return new DelegatingStrColumn(parentBlock.getColumn("space_group_name_h-m_alt")); } /** * A free-text description of the code appearing in * _space_group.name_H-M_alt. * @return StrColumn */ public StrColumn getNameH_mAltDescription() { return new DelegatingStrColumn(parentBlock.getColumn("space_group_name_h-m_alt_description")); } /** * The short international Hermann-Mauguin space-group symbol as * defined in Section 2.2.3 and given as the first item of each * space-group table in Part 7 of International Tables * for Crystallography Volume A (2002). * * Each component of the space-group name is separated by a * space character. Subscripts appear without special symbols. * Bars are given as negative signs before the numbers to which * they apply. * * The short international Hermann-Mauguin symbol determines * the space-group type uniquely. However, the space-group * type is better described using _space_group.IT_number or * _space_group.name_Schoenflies. The short international * Hermann-Mauguin symbol contains no information on the * choice of basis or origin. To define the setting uniquely * use _space_group.name_Hall, or list the symmetry operations * or generators. * * _space_group.name_H-M_alt may be used to give the * Hermann-Mauguin symbol corresponding to the setting used. * * In the enumeration list, each possible value is identified by * space-group number and Schoenflies symbol. * * Ref: International Tables for Crystallography (2002). Volume A, * Space-group symmetry, edited by Th. Hahn, 5th ed. * Dordrecht: Kluwer Academic Publishers. * @return StrColumn */ public StrColumn getNameH_mRef() { return new DelegatingStrColumn(parentBlock.getColumn("space_group_name_h-m_ref")); } /** * The Schoenflies symbol as listed in International Tables for * Crystallography Volume A denoting the proper affine class (i.e. * orientation-preserving affine class) of space groups * (space-group type) to which the space group belongs. This * symbol defines the space-group type independently of the * coordinate system in which the space group is expressed. * * The symbol is given with a period, '.', separating the * Schoenflies point group and the superscript. * * Ref: International Tables for Crystallography (2002). Volume A, * Space-group symmetry, edited by Th. Hahn, 5th ed. * Dordrecht: Kluwer Academic Publishers. * @return StrColumn */ public StrColumn getNameSchoenflies() { return new DelegatingStrColumn(parentBlock.getColumn("space_group_name_schoenflies")); } /** * The Hermann-Mauguin symbol of the type of that centrosymmetric * symmorphic space group to which the Patterson function belongs; * see Table 2.2.5.1 in International Tables for Crystallography * Volume A (2002). * * A space separates each symbol referring to different axes. * Underscores may replace the spaces, but this use is discouraged. * Subscripts should appear without special symbols. * Bars should be given as negative signs before the number * to which they apply. * * Ref: International Tables for Crystallography (2002). Volume A, * Space-group symmetry, edited by Th. Hahn, 5th ed., * Table 2.2.5.1. Dordrecht: Kluwer Academic Publishers. * @return StrColumn */ public StrColumn getPattersonNameH_m() { return new DelegatingStrColumn(parentBlock.getColumn("space_group_patterson_name_h-m")); } /** * The Hermann-Mauguin symbol denoting the geometric crystal * class of space groups to which the space group belongs, and * the geometric crystal class of point groups to which the * point group of the space group belongs. * @return StrColumn */ public StrColumn getPointGroupH_m() { return new DelegatingStrColumn(parentBlock.getColumn("space_group_point_group_h-m")); } /** * The number as assigned in International Tables for Crystallography * Vol. A, specifying the proper affine class (i.e. the orientation * preserving affine class) of space groups (crystallographic space * group type) to which the space group belongs. This number defines * the space group type but not the coordinate system expressed. * @return IntColumn */ public IntColumn getItNumber() { return new DelegatingIntColumn(parentBlock.getAliasedColumn("symmetry_Int_Tables_number", "space_group_it_number")); } /** * The full international Hermann-Mauguin space-group symbol as * defined in Section 2.2.3 and given as the second item of the * second line of each of the space-group tables of Part 7 of * International Tables for Crystallography Volume A (2002). * * Each component of the space-group name is separated by a * space or an underscore character. The use of a space is * strongly recommended. The underscore is only retained * because it was used in old CIFs. It should not be used in * new CIFs. * * Subscripts should appear without special symbols. Bars should * be given as negative signs before the numbers to which they * apply. The commonly used Hermann-Mauguin symbol determines the * space-group type uniquely, but a given space-group type may * be described by more than one Hermann-Mauguin symbol. The * space-group type is best described using * _space_group.IT_number or _space_group.name_Schoenflies. The * full international Hermann-Mauguin symbol contains information * about the choice of basis for monoclinic and orthorhombic * space groups, but does not give information about the choice * of origin. To define the setting uniquely use * _space_group.name_Hall, or list the symmetry operations * or generators. * * Ref: International Tables for Crystallography (2002). Volume A, * Space-group symmetry, edited by Th. Hahn, 5th ed. * Dordrecht: Kluwer Academic Publishers. * @return StrColumn */ public StrColumn getNameH_mFull() { return new DelegatingStrColumn(parentBlock.getAliasedColumn("symmetry_space_group_name_H-M", "space_group_name_h-m_full")); } /** * Space group symbol defined by Hall. Each component of the * space group name is separated by a space or an underscore. * The use of space is strongly recommended because it specifies * the coordinate system. The underscore in the name is only * retained because it was used in earlier archived files. It * should not be used in new CIFs. * Ref: Hall, S. R. (1981). Acta Cryst. A37, 517-525 * [See also International Tables for Crystallography, * Vol. B (1993) 1.4 Appendix B] * @return StrColumn */ public StrColumn getNameHall() { return new DelegatingStrColumn(parentBlock.getAliasedColumn("symmetry_space_group_name_Hall", "space_group_name_hall")); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/core/SpaceGroupGenerator.java000066400000000000000000000040671476632315300327270ustar00rootroot00000000000000package org.rcsb.cif.schema.core; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class SpaceGroupGenerator extends DelegatingCategory.DelegatingCifCoreCategory { private static final String NAME = "space_group_generator"; public SpaceGroupGenerator(CifCoreBlock parentBlock) { super(NAME, parentBlock); } /** * Arbitrary identifier for each entry in the _space_group_generator.xyz list. * @return StrColumn */ public StrColumn getKey() { return new DelegatingStrColumn(parentBlock.getColumn("space_group_generator_key")); } /** * A parsable string giving one of the symmetry generators of the * space group in algebraic form. If W is a matrix representation * of the rotational part of the generator defined by the positions * and signs of x, y and z, and w is a column of translations * defined by the fractions, an equivalent position X' is * generated from a given position X by * * X' = WX + w. * * (Note: X is used to represent the bold italic x in International * Tables for Crystallography Volume A, Section 5.) * * When a list of symmetry generators is given, it is assumed * that the complete list of symmetry operations of the space * group (including the identity operation) can be generated * through repeated multiplication of the generators, that is, * (W3, w3) is an operation of the space group if (W2,w2) and * (W1,w1) [where (W1,w1) is applied first] are either operations * or generators and: * * W3 = W2 x W1 * w3 = W2 x w1 + w2. * * Ref: International Tables for Crystallography (2002). Volume A, * Space-group symmetry, edited by Th. Hahn, 5th ed. * Dordrecht: Kluwer Academic Publishers. * @return StrColumn */ public StrColumn getXyz() { return new DelegatingStrColumn(parentBlock.getColumn("space_group_generator_xyz")); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/core/SpaceGroupSymop.java000066400000000000000000000102511476632315300321000ustar00rootroot00000000000000package org.rcsb.cif.schema.core; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class SpaceGroupSymop extends DelegatingCategory.DelegatingCifCoreCategory { private static final String NAME = "space_group_symop"; public SpaceGroupSymop(CifCoreBlock parentBlock) { super(NAME, parentBlock); } /** * An optional text description of a particular symmetry operation * of the space group. * @return StrColumn */ public StrColumn getOperationDescription() { return new DelegatingStrColumn(parentBlock.getColumn("space_group_symop_operation_description")); } /** * A matrix containing the symmetry rotation operations of a space group * * | r11 r12 r13 | * R = | r21 r22 r23 | * | r31 r32 r33 | * @return FloatColumn */ public FloatColumn getR() { return new DelegatingFloatColumn(parentBlock.getColumn("space_group_symop_r")); } /** * The TRANSPOSE of the symmetry rotation matrix representing the point * group operations of the space group * * | r11 r21 r31 | * RT = | r12 r22 r32 | * | r13 r23 r33 | * @return FloatColumn */ public FloatColumn getRt() { return new DelegatingFloatColumn(parentBlock.getColumn("space_group_symop_rt")); } /** * A matrix containing the symmetry operations of a space group * in 4x4 Seitz format. * * | r11 r12 r13 t1 | * | R T | | r21 r22 r23 t2 | * | 0 1 | | r31 r32 r33 t3 | * | 0 0 0 1 | * @return FloatColumn */ public FloatColumn getSeitzMatrix() { return new DelegatingFloatColumn(parentBlock.getColumn("space_group_symop_seitz_matrix")); } /** * A vector containing the symmetry translation operations of a space group. * @return FloatColumn */ public FloatColumn getT() { return new DelegatingFloatColumn(parentBlock.getColumn("space_group_symop_t")); } /** * Index identifying each entry in the _space_group_symop.operation_xyz * list. It is normally the sequence number of the entry in that * list, and should be identified with the code 'n' in the geometry * symmetry codes of the form 'n_pqr'. The identity operation * (i.e. _space_group_symop.operation_xyz set to 'x,y,z') should be * set to 1. * @return IntColumn */ public IntColumn getId() { return new DelegatingIntColumn(parentBlock.getAliasedColumn("symmetry_equiv_pos_site_id", "space_group_symop_id")); } /** * A parsable string giving one of the symmetry operations of the * space group in algebraic form. If W is a matrix representation * of the rotational part of the symmetry operation defined by the * positions and signs of x, y and z, and w is a column of * translations defined by fractions, an equivalent position * X' is generated from a given position X by the equation * * X' = WX + w * * (Note: X is used to represent bold_italics_x in International * Tables for Crystallography Vol. A, Part 5) * * When a list of symmetry operations is given, it must contain * a complete set of coordinate representatives which generates * all the operations of the space group by the addition of * all primitive translations of the space group. Such * representatives are to be found as the coordinates of * the general-equivalent position in International Tables for * Crystallography Vol. A (2002), to which it is necessary to * add any centring translations shown above the * general-equivalent position. * * That is to say, it is necessary to list explicitly all the * symmetry operations required to generate all the atoms in * the unit cell defined by the setting used. * @return StrColumn */ public StrColumn getOperationXyz() { return new DelegatingStrColumn(parentBlock.getAliasedColumn("symmetry_equiv_pos_as_xyz", "space_group_symop_operation_xyz")); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/core/SpaceGroupWyckoff.java000066400000000000000000000060731476632315300324100ustar00rootroot00000000000000package org.rcsb.cif.schema.core; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class SpaceGroupWyckoff extends DelegatingCategory.DelegatingCifCoreCategory { private static final String NAME = "space_group_wyckoff"; public SpaceGroupWyckoff(CifCoreBlock parentBlock) { super(NAME, parentBlock); } /** * Coordinates of one site of a Wyckoff position expressed in * terms of its fractional coordinates (x,y,z) in the unit cell. * To generate the coordinates of all sites of this Wyckoff * position, it is necessary to multiply these coordinates by the * symmetry operations stored in _space_group_symop.operation_xyz. * @return StrColumn */ public StrColumn getCoordsXyz() { return new DelegatingStrColumn(parentBlock.getColumn("space_group_wyckoff_coords_xyz")); } /** * An arbitrary code that is unique to a particular Wyckoff position. * @return StrColumn */ public StrColumn getId() { return new DelegatingStrColumn(parentBlock.getColumn("space_group_wyckoff_id")); } /** * The Wyckoff letter associated with this position, as given in * International Tables for Crystallography Volume A. The * enumeration values '\a' and α are equivalent, and correspond to * the Greek letter 'alpha' used in International Tables. * * Ref: International Tables for Crystallography (2002). Volume A, * Space-group symmetry, edited by Th. Hahn, 5th ed. * Dordrecht: Kluwer Academic Publishers. * @return StrColumn */ public StrColumn getLetter() { return new DelegatingStrColumn(parentBlock.getColumn("space_group_wyckoff_letter")); } /** * The multiplicity of this Wyckoff position as given in * International Tables Volume A. It is the number of equivalent * sites per conventional unit cell. * * Ref: International Tables for Crystallography (2002). Volume A, * Space-group symmetry, edited by Th. Hahn, 5th ed. * Dordrecht: Kluwer Academic Publishers. * @return IntColumn */ public IntColumn getMultiplicity() { return new DelegatingIntColumn(parentBlock.getColumn("space_group_wyckoff_multiplicity")); } /** * The subgroup of the space group that leaves the point fixed. * It is isomorphic to a subgroup of the point group of the * space group. The site-symmetry symbol indicates the symmetry * in the symmetry direction determined by the Hermann-Mauguin * symbol of the space group (see International Tables for * Crystallography Volume A, Section 2.2.12). * * Ref: International Tables for Crystallography (2002). Volume A, * Space-group symmetry, edited by Th. Hahn, 5th ed. * Dordrecht: Kluwer Academic Publishers. * @return StrColumn */ public StrColumn getSiteSymmetry() { return new DelegatingStrColumn(parentBlock.getColumn("space_group_wyckoff_site_symmetry")); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/core/Symmetry.java000066400000000000000000000074531476632315300306430ustar00rootroot00000000000000package org.rcsb.cif.schema.core; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class Symmetry extends DelegatingCategory.DelegatingCifCoreCategory { private static final String NAME = "symmetry"; public Symmetry(CifCoreBlock parentBlock) { super(NAME, parentBlock); } /** * This data item should not be used and is DEPRECATED as it is * ambiguous. * * The original definition is as follows: * * The cell settings for this space-group symmetry. * @return StrColumn */ public StrColumn getCellSetting() { return new DelegatingStrColumn(parentBlock.getColumn("symmetry_cell_setting")); } /** * The number as assigned in International Tables for Crystallography * Vol. A, specifying the proper affine class (i.e. the orientation * preserving affine class) of space groups (crystallographic space * group type) to which the space group belongs. This number defines * the space group type but not the coordinate system expressed. * @return IntColumn */ public IntColumn getIntTablesNumber() { return new DelegatingIntColumn(parentBlock.getAliasedColumn("symmetry_Int_Tables_number", "space_group_it_number")); } /** * The full international Hermann-Mauguin space-group symbol as * defined in Section 2.2.3 and given as the second item of the * second line of each of the space-group tables of Part 7 of * International Tables for Crystallography Volume A (2002). * * Each component of the space-group name is separated by a * space or an underscore character. The use of a space is * strongly recommended. The underscore is only retained * because it was used in old CIFs. It should not be used in * new CIFs. * * Subscripts should appear without special symbols. Bars should * be given as negative signs before the numbers to which they * apply. The commonly used Hermann-Mauguin symbol determines the * space-group type uniquely, but a given space-group type may * be described by more than one Hermann-Mauguin symbol. The * space-group type is best described using * _space_group.IT_number or _space_group.name_Schoenflies. The * full international Hermann-Mauguin symbol contains information * about the choice of basis for monoclinic and orthorhombic * space groups, but does not give information about the choice * of origin. To define the setting uniquely use * _space_group.name_Hall, or list the symmetry operations * or generators. * * Ref: International Tables for Crystallography (2002). Volume A, * Space-group symmetry, edited by Th. Hahn, 5th ed. * Dordrecht: Kluwer Academic Publishers. * @return StrColumn */ public StrColumn getSpaceGroupNameH_M() { return new DelegatingStrColumn(parentBlock.getAliasedColumn("symmetry_space_group_name_H-M", "space_group_name_h-m_full")); } /** * Space group symbol defined by Hall. Each component of the * space group name is separated by a space or an underscore. * The use of space is strongly recommended because it specifies * the coordinate system. The underscore in the name is only * retained because it was used in earlier archived files. It * should not be used in new CIFs. * Ref: Hall, S. R. (1981). Acta Cryst. A37, 517-525 * [See also International Tables for Crystallography, * Vol. B (1993) 1.4 Appendix B] * @return StrColumn */ public StrColumn getSpaceGroupNameHall() { return new DelegatingStrColumn(parentBlock.getAliasedColumn("symmetry_space_group_name_Hall", "space_group_name_hall")); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/core/SymmetryEquiv.java000066400000000000000000000047471476632315300316600ustar00rootroot00000000000000package org.rcsb.cif.schema.core; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class SymmetryEquiv extends DelegatingCategory.DelegatingCifCoreCategory { private static final String NAME = "symmetry_equiv"; public SymmetryEquiv(CifCoreBlock parentBlock) { super(NAME, parentBlock); } /** * Index identifying each entry in the _space_group_symop.operation_xyz * list. It is normally the sequence number of the entry in that * list, and should be identified with the code 'n' in the geometry * symmetry codes of the form 'n_pqr'. The identity operation * (i.e. _space_group_symop.operation_xyz set to 'x,y,z') should be * set to 1. * @return IntColumn */ public IntColumn getPosSiteId() { return new DelegatingIntColumn(parentBlock.getAliasedColumn("symmetry_equiv_pos_site_id", "space_group_symop_id")); } /** * A parsable string giving one of the symmetry operations of the * space group in algebraic form. If W is a matrix representation * of the rotational part of the symmetry operation defined by the * positions and signs of x, y and z, and w is a column of * translations defined by fractions, an equivalent position * X' is generated from a given position X by the equation * * X' = WX + w * * (Note: X is used to represent bold_italics_x in International * Tables for Crystallography Vol. A, Part 5) * * When a list of symmetry operations is given, it must contain * a complete set of coordinate representatives which generates * all the operations of the space group by the addition of * all primitive translations of the space group. Such * representatives are to be found as the coordinates of * the general-equivalent position in International Tables for * Crystallography Vol. A (2002), to which it is necessary to * add any centring translations shown above the * general-equivalent position. * * That is to say, it is necessary to list explicitly all the * symmetry operations required to generate all the atoms in * the unit cell defined by the setting used. * @return StrColumn */ public StrColumn getPosAsXyz() { return new DelegatingStrColumn(parentBlock.getAliasedColumn("symmetry_equiv_pos_as_xyz", "space_group_symop_operation_xyz")); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/core/ValenceParam.java000066400000000000000000000055311476632315300313430ustar00rootroot00000000000000package org.rcsb.cif.schema.core; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class ValenceParam extends DelegatingCategory.DelegatingCifCoreCategory { private static final String NAME = "valence_param"; public ValenceParam(CifCoreBlock parentBlock) { super(NAME, parentBlock); } /** * Atom type symbol for atom 1 forming a bond whose * valence parameters are given in this category. * @return StrColumn */ public StrColumn getAtom1() { return new DelegatingStrColumn(parentBlock.getColumn("valence_param_atom_1")); } /** * The formal charge of the atom 1 whose bond * valence parameters are given in this category. * @return FloatColumn */ public FloatColumn getAtom1Valence() { return new DelegatingFloatColumn(parentBlock.getColumn("valence_param_atom_1_valence")); } /** * Atom type symbol for atom 2 forming a bond whose * valence parameters are given in this category. * @return StrColumn */ public StrColumn getAtom2() { return new DelegatingStrColumn(parentBlock.getColumn("valence_param_atom_2")); } /** * The formal charge of the atom 2 whose bond * valence parameters are given in this category. * @return FloatColumn */ public FloatColumn getAtom2Valence() { return new DelegatingFloatColumn(parentBlock.getColumn("valence_param_atom_2_valence")); } /** * The bond valence parameter B used in the expression * s = exp[(Ro - R)/B] where s is the valence of bond length R. * @return FloatColumn */ public FloatColumn getB() { return new DelegatingFloatColumn(parentBlock.getColumn("valence_param_b")); } /** * Details of valence parameters of stated bond. * @return StrColumn */ public StrColumn getDetails() { return new DelegatingStrColumn(parentBlock.getColumn("valence_param_details")); } /** * Unique index loop number of the valence parameter loop. * @return IntColumn */ public IntColumn getId() { return new DelegatingIntColumn(parentBlock.getColumn("valence_param_id")); } /** * Code linking parameters to the key _valence_ref.id key * in the reference list in category VALENCE_REF. * @return StrColumn */ public StrColumn getRefId() { return new DelegatingStrColumn(parentBlock.getColumn("valence_param_ref_id")); } /** * The bond valence parameter Ro used in the expression * s = exp[(Ro - R)/B] where s is the valence of bond length R. * @return FloatColumn */ public FloatColumn getRo() { return new DelegatingFloatColumn(parentBlock.getColumn("valence_param_ro")); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/core/ValenceRef.java000066400000000000000000000016371476632315300310220ustar00rootroot00000000000000package org.rcsb.cif.schema.core; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class ValenceRef extends DelegatingCategory.DelegatingCifCoreCategory { private static final String NAME = "valence_ref"; public ValenceRef(CifCoreBlock parentBlock) { super(NAME, parentBlock); } /** * Unique loop code of the valence references. * @return StrColumn */ public StrColumn getId() { return new DelegatingStrColumn(parentBlock.getColumn("valence_ref_id")); } /** * Literature reference from which the valence parameters * identified by _valence_param.id were taken. * @return StrColumn */ public StrColumn getReference() { return new DelegatingStrColumn(parentBlock.getColumn("valence_ref_reference")); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/generator/000077500000000000000000000000001476632315300271745ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/generator/Col.java000066400000000000000000000005721476632315300305600ustar00rootroot00000000000000package org.rcsb.cif.schema.generator; abstract class Col { private final String type; private final String description; Col(String type, String description) { this.type = type; this.description = description; } public String getType() { return type; } public String getDescription() { return description; } } ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/generator/CoordCol.java000066400000000000000000000002251476632315300315420ustar00rootroot00000000000000package org.rcsb.cif.schema.generator; class CoordCol extends Col { CoordCol(String description) { super("coord", description); } } ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/generator/EnumCol.java000066400000000000000000000007331476632315300314040ustar00rootroot00000000000000package org.rcsb.cif.schema.generator; import java.util.List; class EnumCol extends Col { private final List values; private final String subType; EnumCol(List values, String subType, String description) { super("enum", description); this.values = values; this.subType = subType; } public List getValues() { return values; } public String getSubType() { return subType; } } ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/generator/FloatCol.java000066400000000000000000000002251476632315300315410ustar00rootroot00000000000000package org.rcsb.cif.schema.generator; class FloatCol extends Col { FloatCol(String description) { super("float", description); } } ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/generator/IntCol.java000066400000000000000000000002171476632315300312270ustar00rootroot00000000000000package org.rcsb.cif.schema.generator; class IntCol extends Col { IntCol(String description) { super("int", description); } } ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/generator/ListCol.java000066400000000000000000000007031476632315300314100ustar00rootroot00000000000000package org.rcsb.cif.schema.generator; class ListCol extends Col { private final String subType; private final String separator; ListCol(String subType, String separator, String description) { super("list", description); this.subType = subType; this.separator = separator; } public String getSubType() { return subType; } public String getSeparator() { return separator; } } ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/generator/MatrixCol.java000066400000000000000000000002301476632315300317340ustar00rootroot00000000000000package org.rcsb.cif.schema.generator; class MatrixCol extends Col { MatrixCol(String description) { super("matrix", description); } } ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/generator/SchemaGenerator.java000066400000000000000000001143371476632315300331170ustar00rootroot00000000000000package org.rcsb.cif.schema.generator; import org.rcsb.cif.CifIO; import org.rcsb.cif.model.Block; import org.rcsb.cif.model.Category; import org.rcsb.cif.model.CifFile; import org.rcsb.cif.model.Column; import org.rcsb.cif.model.FloatColumn; import org.rcsb.cif.model.IntColumn; import org.rcsb.cif.model.StrColumn; import org.rcsb.cif.schema.DelegatingColumn; import org.rcsb.cif.schema.DelegatingFloatColumn; import org.rcsb.cif.schema.DelegatingIntColumn; import org.rcsb.cif.schema.DelegatingStrColumn; import org.rcsb.cif.schema.StandardSchemata; import java.io.BufferedReader; import java.io.ByteArrayInputStream; import java.io.File; import java.io.IOException; import java.io.InputStream; import java.io.InputStreamReader; import java.io.UncheckedIOException; import java.lang.reflect.Field; import java.net.URL; import java.nio.charset.StandardCharsets; import java.nio.file.Files; import java.nio.file.Path; import java.nio.file.Paths; import java.util.ArrayList; import java.util.Collection; import java.util.Collections; import java.util.HashSet; import java.util.LinkedHashMap; import java.util.List; import java.util.Map; import java.util.Optional; import java.util.Set; import java.util.StringJoiner; import java.util.TreeSet; import java.util.regex.Matcher; import java.util.regex.Pattern; import java.util.stream.Collectors; import java.util.stream.IntStream; import java.util.stream.Stream; /** * Creates a type-safe data model using a CIF dictionary. */ @SuppressWarnings("ALL") public class SchemaGenerator { private static final String BASE_PACKAGE = "org.rcsb.cif.schema."; private static final String RE_MATRIX_FIELD = "\\[[1-3]]\\[[1-3]]"; private static final String RE_VECTOR_FIELD = "\\[[1-3]]"; private static final List FORCE_INT_FIELDS = List.of("_atom_site.id", "_atom_site.auth_seq_id", "_pdbx_struct_mod_residue.auth_seq_id", "_struct_conf.beg_auth_seq_id", "_struct_conf.end_auth_seq_id", "_struct_conn.ptnr1_auth_seq_id", "_struct_conn.ptnr2_auth_seq_id", "_struct_sheet_range.beg_auth_seq_id", "_struct_sheet_range.end_auth_seq_id"); private static final String FILE = loadTemplate("File.tpl"); private static final String FILE_BUILDER = loadTemplate("FileBuilder.tpl"); private static final String BLOCK = loadTemplate("Block.tpl"); private static final String BLOCK_FLAT = loadTemplate("BlockFlat.tpl"); private static final String CASE = loadTemplate("Case.tpl"); private static final String BLOCK_GETTER = loadTemplate("BlockGetter.tpl"); private static final String BLOCK_GETTER_FLAT = loadTemplate("BlockGetterFlat.tpl"); private static final String CATEGORY = loadTemplate("Category.tpl"); private static final String CATEGORY_FLAT = loadTemplate("CategoryFlat.tpl"); private static final String CATEGORY_GETTER = loadTemplate("CategoryGetter.tpl"); private static final String CATEGORY_GETTER_FLAT = loadTemplate("CategoryGetterFlat.tpl"); private static final String BLOCK_BUILDER = loadTemplate("BlockBuilder.tpl"); private static final String BLOCK_BUILDER_FLAT = loadTemplate("BlockBuilderFlat.tpl"); private static final String CATEGORY_BUILDER = loadTemplate("CategoryBuilder.tpl"); private static final String CATEGORY_BUILDER_FLAT = loadTemplate("CategoryBuilderFlat.tpl"); private static final String CATEGORY_BUILDER_ENTER = loadTemplate("CategoryBuilderEnter.tpl"); private static final String COLUMN_BUILDER = loadTemplate("ColumnBuilder.tpl"); private static final String COLUMN_BUILDER_ENTER = loadTemplate("ColumnBuilderEnter.tpl"); private static String loadTemplate(String name) { return new BufferedReader(new InputStreamReader(Thread.currentThread().getContextClassLoader().getResourceAsStream("templates/" + name))) .lines() .collect(Collectors.joining(System.lineSeparator())); } private final String schemaName; private final String schemaEnum; private final String packageName; private final boolean flat; private final Map schema; private final Map categories; private final Map links; private final Map> imports; private final Map> rawAliases; private final List> aliases; public static void main(String[] args) throws IOException { new SchemaGenerator("MmCif", "MMCIF", "mm", false, "https://mmcif.wwpdb.org/dictionaries/ascii/mmcif_pdbx_v50.dic", "https://raw.githubusercontent.com/ihmwg/IHMCIF/master/dist/mmcif_ihm_ext.dic", "https://raw.githubusercontent.com/pdbxmmcifwg/carbohydrate-extension/master/dict/entity_branch-extension.dic", "https://raw.githubusercontent.com/pdbxmmcifwg/carbohydrate-extension/master/dict/chem_comp-extension.dic", "https://raw.githubusercontent.com/ihmwg/ModelCIF/master/dist/mmcif_ma.dic"); // model-extension for predicted models new SchemaGenerator("CifCore", "CIF_CORE", "core", true, "https://raw.githubusercontent.com/COMCIFS/cif_core/master/templ_enum.cif", "https://raw.githubusercontent.com/COMCIFS/cif_core/master/templ_attr.cif", "https://raw.githubusercontent.com/COMCIFS/cif_core/master/cif_core.dic"); // has to be last // NMR Exchange Format - TODO special usage of save-frames // new SchemaGenerator("Nef", "NEF", "nef", false, // "https://raw.githubusercontent.com/NMRExchangeFormat/NEF/master/specification/mmcif_nef.dic"); } static String toClassName(String rawName) { String name = Pattern.compile("_").splitAsStream(rawName) .map(s -> s.substring(0, 1).toUpperCase() + s.substring(1)) .collect(Collectors.joining("")) // remove invalid characters .replaceAll("[/\\\\\\- \t`~!@#$%^&*()=+{}|;:'\",<.>?]", "_") .replaceAll("_+", "_") .replace("[", "") .replace("]", ""); if (name.endsWith("_")) { name = name.substring(0, name.length() - 1); } if (name.equals("Class")) { return "Clazz"; } else if (Character.isDigit(name.charAt(0))) { return "_" + name; } return name; } private void writeClasses() throws IOException { // create or clear out destination directory // be careful with this and point to temp directory when in trouble - the impl must be in a healthy state to // bootstrap itself and generate schema-related code Path projectPath = Paths.get(new File("").getAbsolutePath()); String basePackagePath = BASE_PACKAGE.substring(0, BASE_PACKAGE.length() - 1).replace(".", "/"); Path packagePath = projectPath.resolve("src").resolve("main").resolve("java").resolve(basePackagePath).resolve(packageName); if (Files.exists(packagePath)) { try (Stream paths = Files.list(packagePath)) { paths.filter(p -> !Files.isDirectory(p)) .forEach(p -> { try { Files.delete(p); } catch (IOException e) { throw new UncheckedIOException(e); } }); } } else { Files.createDirectories(packagePath); } writeFiles(schema, packagePath); } private void writeFiles(Map content, Path path) throws IOException { Set alreadyWritten = new TreeSet<>(String.CASE_INSENSITIVE_ORDER); String blockName = schemaName + "Block"; String file = FILE.replace("{packageName}", packageName) .replace("{schemaName}", schemaName); String fileBuilder = FILE_BUILDER.replace("{packageName}", packageName) .replace("{schemaName}", schemaName) .replace("{schemaEnum}", schemaEnum); String block = (flat ? BLOCK_FLAT : BLOCK).replace("{packageName}", packageName) .replace("{schemaName}", schemaName); String blockBuilder = (flat ? BLOCK_BUILDER_FLAT : BLOCK_BUILDER).replace("{packageName}", packageName) .replace("{schemaName}", schemaName); String categoryBuilder = (flat ? CATEGORY_BUILDER_FLAT : CATEGORY_BUILDER).replace("{packageName}", packageName) .replace("{schemaName}", schemaName); StringJoiner getters = new StringJoiner("\n"); StringJoiner cases = new StringJoiner("\n"); StringJoiner enters = new StringJoiner("\n"); StringJoiner categoryEnters = new StringJoiner("\n"); for (Map.Entry entry : content.entrySet()) { String categoryName = entry.getKey(); Table category = entry.getValue(); if (!alreadyWritten.add(categoryName)) { System.err.println("skipping " + categoryName); continue; } String categoryClassName = toClassName(categoryName); String description = prepareDescription(category.getDescription(), " * "); if (flat) { getters.add(BLOCK_GETTER_FLAT.replace("{categoryDescription}", description) .replace("{categoryClassName}", categoryClassName) .replace("{categoryName}", categoryName)); } else { getters.add(BLOCK_GETTER.replace("{categoryDescription}", description) .replace("{categoryClassName}", categoryClassName) .replace("{categoryName}", categoryName)); } writeCategory(category.getDescription(), categoryClassName, entry.getValue(), path, categoryName, categoryClassName, categoryEnters); // delegation function cases.add(CASE.replace("{name}", categoryName) .replace("{className}", categoryClassName)); // builder String enter = CATEGORY_BUILDER_ENTER.replace("{schemaName}", schemaName) .replace("{categoryClassName}", categoryClassName); enters.add(enter); } block = block.replace("{cases}", cases.toString()) .replace("{getters}", getters.toString()); blockBuilder = blockBuilder.replace("{enters}", enters.toString()); categoryBuilder = categoryBuilder.replace("{enters}", categoryEnters.toString()); Files.write(path.resolve(schemaName + "File.java"), file.getBytes()); Files.write(path.resolve(schemaName + "FileBuilder.java"), fileBuilder.getBytes()); Files.write(path.resolve(schemaName + "BlockBuilder.java"), blockBuilder.getBytes()); Files.write(path.resolve(schemaName + "CategoryBuilder.java"), categoryBuilder.getBytes()); Files.write(path.resolve(blockName + ".java"), block.getBytes()); } private String prepareDescription(String description, String prefix) { return Pattern.compile("\n").splitAsStream(description.trim()) .map(s -> prefix + s) .collect(Collectors.joining("\n")) .replace("TODO", ""); // remove TODOs from description } private void writeCategory(String categoryDescription, String className, Table content, Path path, String categoryName, String categoryClassName, StringJoiner categoryEnters) throws IOException { if (!Files.exists(path)) { Files.createDirectory(path); } categoryDescription = prepareDescription(categoryDescription, " * "); String category = (flat ? CATEGORY_FLAT : CATEGORY).replace("{packageName}", packageName) .replace("{schemaName}", schemaName) .replace("{categoryDescription}", categoryDescription) .replace("{categoryClassName}", categoryClassName) .replace("{categoryName}", categoryName); StringJoiner getters = new StringJoiner("\n"); StringJoiner cases = new StringJoiner("\n"); StringJoiner enters = new StringJoiner("\n"); for (Map.Entry entry : content.getColumns().entrySet()) { String columnName = entry.getKey(); String flatName = categoryName + "_" + columnName; Col column = (Col) entry.getValue(); // check if there is a alias in place here - if so handled specifically lateron if (aliases.stream() .anyMatch(list -> list.contains(categoryName + "." + columnName))) { continue; } String columnClassName = toClassName(columnName); Class baseClass = getBaseClass(column.getType()); String baseClassName = baseClass.getSimpleName(); String description = prepareDescription(column.getDescription(), " * "); getters.add((flat ? CATEGORY_GETTER_FLAT : CATEGORY_GETTER).replace("{columnDescription}", description) .replace("{baseClassName}", baseClassName) .replace("{columnClassName}", columnClassName) .replace("{columnName}", columnName) .replace("{modifier}", "") .replace("{aliases}", "\"" + flatName + "\"")); cases.add(CASE.replace("{name}", columnName) .replace("{className}", columnClassName)); enters.add(COLUMN_BUILDER_ENTER.replace("{schemaName}", schemaName) .replace("{baseClassName}", baseClassName) .replace("{categoryClassName}", categoryClassName) .replace("{columnClassName}", columnClassName) .replace("{columnName}", columnName)); } // aliases Set processed = new HashSet<>(); aliases.stream() .filter(set -> set.stream().anyMatch(n -> n.split("\\.")[0].equals(categoryName))) .forEach(set -> { set.stream() .filter(n -> n.startsWith(categoryName)) .forEach(cn -> { String as = set.stream() .map(n -> n.replace(".", "_")) .distinct() .map(n -> "\"" + n + "\"") .collect(Collectors.joining(", ")); boolean multiple = as.split(",").length > 1; Col column = (Col) set.stream() .map(n -> n.split("\\.")) .filter(s -> schema.containsKey(s[0]) && schema.get(s[0]).getColumns().containsKey(s[1])) .findFirst() .map(s -> schema.get(s[0]).getColumns().get(s[1])) .orElseThrow(); String columnClassName = toClassName(cn.split("\\.")[1]); if (processed.contains(columnClassName)) { return; } processed.add(columnClassName); Class baseClass = getBaseClass(column.getType()); Class delegatingBaseClass = getDelegatingBaseClass(column.getType()); String baseClassName = baseClass.getSimpleName(); String description = prepareDescription(column.getDescription(), " * "); getters.add(CATEGORY_GETTER_FLAT.replace("{columnDescription}", description) .replace("{baseClassName}", baseClassName) .replace("{columnClassName}", columnClassName) .replace("{modifier}", multiple ? "Aliased" : "") .replace("{aliases}", as)); enters.add(COLUMN_BUILDER_ENTER.replace("{schemaName}", schemaName) .replace("{baseClassName}", baseClassName) .replace("{categoryClassName}", categoryClassName) .replace("{columnClassName}", columnClassName) .replace("{columnName}", cn.split("\\.")[1])); }); }); category = category.replace("{cases}", cases.toString()) .replace("{getters}", getters.toString()); categoryEnters.add(COLUMN_BUILDER.replace("{schemaName}", schemaName) .replace("{categoryClassName}", categoryClassName) .replace("{categoryName}", categoryName) .replace("{columnEnters}", enters.toString())); Files.write(path.resolve(className + ".java"), category.getBytes()); } private Class getBaseClass(String type) { // TODO enums, lists, matrix, and vector would be nice to have switch (type) { case "coord": return FloatColumn.class; case "enum": return StrColumn.class; case "float": return FloatColumn.class; case "int": return IntColumn.class; case "list": return StrColumn.class; case "matrix": return FloatColumn.class; case "str": return StrColumn.class; case "vector": return FloatColumn.class; default: throw new IllegalArgumentException("Unknown type " + type); } } private Class getDelegatingBaseClass(String type) { switch (type) { case "coord": return DelegatingFloatColumn.class; case "enum": return DelegatingStrColumn.class; case "float": return DelegatingFloatColumn.class; case "int": return DelegatingIntColumn.class; case "list": return DelegatingStrColumn.class; case "matrix": return DelegatingFloatColumn.class; case "str": return DelegatingStrColumn.class; case "vector": return DelegatingFloatColumn.class; default: throw new IllegalArgumentException("Unknown type " + type); } } private SchemaGenerator(String schemaName, String schemaEnum, String packageName, boolean flat, String... resource) throws IOException { this.schemaName = schemaName; this.schemaEnum = schemaEnum; this.packageName = packageName; this.flat = flat; this.schema = new LinkedHashMap<>(); this.categories = new LinkedHashMap<>(); this.links = new LinkedHashMap<>(); this.imports = new LinkedHashMap<>(); this.rawAliases = new LinkedHashMap<>(); this.aliases = new ArrayList<>(); for (String res : resource) { System.out.println("Loading dictionary from: " + res); CifFile cifFile = CifIO.readFromInputStream(preprocess(res)); if (schemaName.equals("MmCif")) { getCategoryMetadataMmcif(cifFile); } else if (schemaName.equals("CifCore")) { getCategoryMetadataCifCore(cifFile); } // acquire metadata Category dictionary = cifFile.getBlocks().get(0).getCategory("dictionary"); String title = dictionary.isDefined() ? dictionary.getColumn("title").getStringData(0) : res.substring(res.lastIndexOf("/") + 1); String version = dictionary.isDefined() ? dictionary.getColumn("version").getStringData(0) : "draft"; System.out.println(title + " with version " + version); buildListOfLinksBetweenCategories(cifFile); } getFieldData(); if (flat) { // TODO alias support in mmCIF prepareAliases(); } writeClasses(); System.out.println("Finished file generation"); try { Field field = StandardSchemata.class.getField(schemaEnum); } catch (Exception e) { System.err.println("Schema with name '" + schemaEnum + "' must be explicitly added to StandardSchemata.java!"); } System.out.println(); } private InputStream preprocess(String res) throws IOException { try (InputStream inputStream = new URL(res).openStream()) { String content = new String(inputStream.readAllBytes(), StandardCharsets.UTF_8); // this is needed for https://raw.githubusercontent.com/COMCIFS/cif_core/master/cif_core.dic // TODO proper CIF 2.0 (or at least list support, or at the very least don't hard-code this here...) content = content.replace("[translucent pale green]", "'[translucent pale green]'"); return new ByteArrayInputStream(content.getBytes(StandardCharsets.UTF_8)); } } private void getFieldData() { categories.forEach((fullName, saveFrame) -> { String header = saveFrame.getBlockHeader(); String categoryName = header.substring(header.startsWith("_") ? 1 : 0, header.contains(".") ? header.indexOf(".") : header.length()); String itemName = header.substring(header.indexOf(".") + 1); Map fields = new LinkedHashMap<>(); // handle imports if (saveFrame.getCategories().containsKey("import")) { parseImportGet(saveFrame.getCategory("import").getColumn("get").getStringData(0)) .filter(Import::isValid) .filter(i -> imports.containsKey(i.save) && !imports.get(i.save).isEmpty()) .map(i -> imports.get(i.save)) .forEach(i -> saveFrame.getCategories().putAll(i)); } if (schema.containsKey(categoryName)) { fields = schema.get(categoryName).getColumns(); schema.get(categoryName).getCategoryKeyNames().add(itemName); } else if (schema.containsKey(categoryName.toLowerCase())) { fields = schema.get(categoryName.toLowerCase()).getColumns(); // take case from category name in 'field' data as it is better if data is from cif dictionaries schema.put(categoryName, schema.get(categoryName.toLowerCase())); } else { System.err.println("category " + categoryName + " has no metadata"); fields = new LinkedHashMap<>(); schema.put(categoryName, new Table("", new HashSet<>(), fields)); } List itemAliases = getAliases(saveFrame); if (!itemAliases.isEmpty()) { rawAliases.put(categoryName + "." + itemName, itemAliases); } String description = getDescription(saveFrame); // need to use regex to check for matrix or vector items // as sub_category assignment is missing for some entries String subCategory = getSubCategory(saveFrame); if ("cartesian_coordinate".equals(subCategory) || "fractional_coordinate".equals(subCategory)) { fields.put(itemName, new CoordCol(description)); } else if (FORCE_INT_FIELDS.contains(header)) { fields.put(itemName, new IntCol(description)); } else if ("matrix".equals(subCategory)) { fields.put(itemName, new MatrixCol(description)); } else if ("vector".equals(subCategory)) { fields.put(itemName, new VectorCol(description)); } else { if (itemName.matches(RE_MATRIX_FIELD)) { fields.put(itemName, new MatrixCol(description)); } else if (itemName.matches(RE_VECTOR_FIELD)) { fields.put(itemName, new VectorCol(description)); } else { List code = getCode(saveFrame); if (!code.isEmpty()) { Col fieldType = getFieldType(code.get(0), description, code.subList(1, code.size())); fields.put(itemName, fieldType); } } } }); } private List getAliases(Block saveFrame) { Column field = getField("item_aliases", "alias_name", saveFrame); if (field == null || !field.isDefined()) { field = getField("alias", "definition_id", saveFrame); } Column column = field; if (column == null) { return Collections.emptyList(); } return IntStream.range(0, field.getRowCount()) .mapToObj(column::getStringData) .map(s -> s.substring(1)) .collect(Collectors.toList()); } private Col getFieldType(String type, String description, List values) { switch (type) { // mmCIF case "code": case "ucode": case "line": case "uline": case "text": case "char": case "uchar3": case "uchar1": case "boolean": return values.isEmpty() ? new StrCol(description) : new EnumCol(values, "str", description); case "aliasname": case "name": case "idname": case "any": case "atcode": case "fax": case "phone": case "email": case "code30": case "seq-one-letter-code": case "author": case "orcid_id": case "sequence_dep": case "pdb_id": case "emd_id": // TODO consider adding specialised fields case "yyyy-mm-dd": case "yyyy-mm-dd:hh:mm": case "yyyy-mm-dd:hh:mm-flex": case "int-range": case "float-range": case "binary": case "operation_expression": case "point_symmetry": case "4x3_matrix": case "3x4_matrices": case "point_group": case "point_group_helical": case "symmetry_operation": case "date_dep": case "url": case "symop": case "exp_data_doi": case "asym_id": return new StrCol(description); case "int": case "non_negative_int": case "positive_int": return values.isEmpty() ? new IntCol(description) : new EnumCol(values, "int", description); case "float": return new FloatCol(description); case "ec-type": case "ucode-alphanum-csv": case "id_list": return new ListCol("str", ",", description); case "id_list_spc": return new ListCol("str", " ", description); // cif case "Text": case "Code": case "Complex": case "Symop": case "List": case "List(Real,Real)": case "List(Real,Real,Real,Real)": case "Date": case "Datetime": case "Tag": case "Implied": // return wrapContainer('str', ',', description, container); return new StrCol(description); case "Real": // return wrapContainer('float', ',', description, container); return new FloatCol(description); case "Integer": // return wrapContainer('int', ',', description, container); return new IntCol(description); default: return new StrCol(description); } } private List getCode(Block saveFrame) { Column code = getField("item_type", "code", saveFrame); if (code == null || !code.isDefined()) { code = getField("type", "contents", saveFrame); } if (code != null && code.getRowCount() > 0) { return Stream.concat(Stream.of(code.getStringData(0)), getEnums(saveFrame)).collect(Collectors.toList()); } else { return Collections.emptyList(); } } private Stream getEnums(Block saveFrame) { Column value = getField("item_enumeration", "value", saveFrame); if (value != null) { return IntStream.range(0, value.getRowCount()) .mapToObj(value::getStringData); } else { return Stream.empty(); } } private String getSubCategory(Block saveFrame) { Column value = getField("item_sub_category", "id", saveFrame); if (value == null) { return ""; } return value.getStringData(0); } private String getDescription(Block saveFrame) { Column value = getField("item_description", "description", saveFrame); if (value == null || !value.isDefined()) { value = getField("description", "text", saveFrame); } if (value == null) { return null; } String escapedDescription = escape(value.getStringData(0)); return Pattern.compile("\n").splitAsStream(escapedDescription) .map(String::trim) .collect(Collectors.joining("\n")) .replaceAll("(\\[[1-3]])+ element", "elements") .replaceAll("(\\[[1-3]])+", ""); } private Column getField(String category, String field, Block saveFrame) { Category cat = saveFrame.getCategory(category); if (cat.isDefined()) { return cat.getColumn(field); } else if (links.containsKey(saveFrame.getBlockHeader())) { String linkName = links.get(saveFrame.getBlockHeader()); Block block = categories.get(linkName); if (block != null) { return getField(category, field, block); } else { System.err.println("link " + linkName + "not found"); return null; } } else { return null; } } private void buildListOfLinksBetweenCategories(CifFile cifFile) { cifFile.getBlocks() .get(0) .getSaveFrames() .stream() .filter(saveFrame -> saveFrame.getBlockHeader().startsWith("_") || saveFrame.getBlockHeader().contains(".")) .forEach(saveFrame -> { categories.put(saveFrame.getBlockHeader(), saveFrame); Category item_linked = saveFrame.getCategory("item_linked"); if (item_linked == null) { return; } Column child_name = item_linked.getColumn("child_name"); Column parent_name = item_linked.getColumn("parent_name"); for (int i = 0; i < item_linked.getRowCount(); i++) { String childName = child_name.getStringData(i); String parentName = parent_name.getStringData(i); links.put(childName, parentName); } }); } private void getCategoryMetadataMmcif(CifFile cifFile) { cifFile.getBlocks() .get(0) .getSaveFrames() .stream() .filter(saveFrame -> !saveFrame.getBlockHeader().startsWith("_")) .forEach(saveFrame -> { Set categoryKeyNames = new HashSet<>(); Column cifColumn = saveFrame.getCategory("category_key").getColumn("name"); for (int i = 0; i < cifColumn.getRowCount(); i++) { categoryKeyNames.add(cifColumn.getStringData(i)); } String rawDescription = saveFrame.getCategory("category") .getColumn("description") .getStringData(0); String escapedDescription = escape(rawDescription); String description = Pattern.compile("\n") .splitAsStream(escapedDescription) .map(String::trim) .collect(Collectors.joining("\n")); schema.put(saveFrame.getBlockHeader(), new Table(description, categoryKeyNames, new LinkedHashMap<>())); }); } private void getCategoryMetadataCifCore(CifFile cifFile) { Block block = cifFile.getBlocks().get(0); final String cifCoreDicVersion = block.getCategory("dictionary").getColumn("version").getStringData(0); System.out.println("Dictionary versions: CifCore " + cifCoreDicVersion); if ("CORE_DIC".equals(cifFile.getBlocks().get(0).getBlockHeader())) { block.getSaveFrames() .stream() // category definitions in cif don't include a '.' .filter(saveFrame -> !saveFrame.getBlockHeader().contains(".")) .forEach(saveFrame -> { Set categoryKeyNames = new HashSet<>(); String rawDescription = saveFrame.getCategory("description") .getColumn("text") .getStringData(0); String escapedDescription = escape(rawDescription); String description = Pattern.compile("\n") .splitAsStream(escapedDescription) .map(String::trim) .collect(Collectors.joining("\n")); schema.put(saveFrame.getBlockHeader().toLowerCase(), new Table(description, categoryKeyNames, new LinkedHashMap<>())); }); } else { // resolve imports block.getSaveFrames() .forEach(b -> { Map map = imports.computeIfAbsent(b.getBlockHeader(), e -> new LinkedHashMap<>()); map.putAll(b.getCategories()); }); } } private static final Pattern savePattern = Pattern.compile("('save'|\"save\"):([^ \t\n]+)"); private static final Pattern filePattern = Pattern.compile("('file'|\"file\"):([^ \t\n]+)"); private Stream parseImportGet(String s) { // [{'save':hi_ang_Fox_coeffs 'file':templ_attr.cif} {'save':hi_ang_Fox_c0 'file':templ_enum.cif}] // [{"file":'templ_enum.cif' "save":'H_M_ref'}] // get rid of surrounding brackets s = s.trim().substring(2, s.length() - 2); return Pattern.compile("}\\s+\\{").splitAsStream(s) .map(split -> { Matcher save = savePattern.matcher(split); Matcher file = filePattern.matcher(split); return new Import(save, file); }); } private String escape(String description) { return description.replace("&", "&") .replace(">", ">") .replace("<", "<"); } static class Import { final String save; final String file; public Import(Matcher save, Matcher file) { this.save = save.find() ? save.group(0).substring(7).replaceAll("['\"]", "") : null; this.file = file.find() ? file.group(0).substring(7).replaceAll("['\"]", "") : null; } public boolean isValid() { return save != null && file != null; } @Override public String toString() { return "Import{" + "save='" + save + '\'' + ", file='" + file + '\'' + '}'; } } private void prepareAliases() { // filter and flip aliases rawAliases.entrySet() .stream() .map(entry -> { String target = entry.getKey(); String flatTarget = target.replace(".", "_"); List sources = entry.getValue().stream() // mappings handled by data model .filter(s -> !s.equals(flatTarget)) .filter(s -> s.contains(".")) .filter(s -> !target.equals(s)) .distinct() .collect(Collectors.toList()); // most will be empty as they just map between name with . and flat name if (sources.isEmpty()) { return Collections.emptyList(); } // System.out.println("alias: " + sources + " -> " + target); sources.add(target); return sources; }) .filter(list -> !list.isEmpty()) .forEach(list -> { List alias = (List) list; Optional> optional = aliases.stream() // find sets of name referencing this .filter(set -> alias.stream().anyMatch(set::contains)) .findFirst(); if (optional.isPresent()) { optional.get().addAll(alias); } else { aliases.add(alias); } }); // ensure new categories aliases.stream() // map to individual names .flatMap(Collection::stream) .map(name -> name.split("\\.")[0]) .filter(categoryName -> !schema.containsKey(categoryName)) .forEach(categoryName -> { // System.out.println("additional category: " + categoryName); schema.computeIfAbsent(categoryName, e -> new Table("", new HashSet<>(), new LinkedHashMap<>())); }); } } ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/generator/StrCol.java000066400000000000000000000002171476632315300312450ustar00rootroot00000000000000package org.rcsb.cif.schema.generator; class StrCol extends Col { StrCol(String description) { super("str", description); } } ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/generator/Table.java000066400000000000000000000012621476632315300310670ustar00rootroot00000000000000package org.rcsb.cif.schema.generator; import java.util.Map; import java.util.Set; class Table { private final String description; private final Set categoryKeyNames; private final Map columns; Table(String description, Set categoryKeyNames, Map columns) { this.description = description; this.categoryKeyNames = categoryKeyNames; this.columns = columns; } public String getDescription() { return description; } public Set getCategoryKeyNames() { return categoryKeyNames; } public Map getColumns() { return columns; } } ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/generator/VectorCol.java000066400000000000000000000002301476632315300317320ustar00rootroot00000000000000package org.rcsb.cif.schema.generator; class VectorCol extends Col { VectorCol(String description) { super("vector", description); } } ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/000077500000000000000000000000001476632315300256175ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/ArrayData.java000066400000000000000000000377021476632315300303430ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the ARRAY_DATA category are the containers for * the array data items described in the category ARRAY_STRUCTURE. * * It is recognized that the data in this category need to be used in * two distinct ways. During a data collection the lack of ancillary * data and timing constraints in processing data may dictate the * need to make a 'miniCBF', nothing more than an essential minimum * of information to record the results of the data collection. In that * case it is proper to use the ARRAY_DATA category as a * container for just a single image and a compacted, beamline-dependent * list of data collection parameter values. In such * a case, only the tags '_array_data.header_convention', * '_array_data.header_contents' and '_array_data.data' need be * populated. * * For full processing and archiving, most of the tags in this * dictionary will need to be populated. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class ArrayData extends DelegatingCategory { public ArrayData(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "array_id": return getArrayId(); case "binary_id": return getBinaryId(); case "data": return getData(); case "external_data_id": return getExternalDataId(); case "header_contents": return getHeaderContents(); case "header_convention": return getHeaderConvention(); default: return new DelegatingColumn(column); } } /** * This item is a pointer to _array_structure.id in the * ARRAY_STRUCTURE category. * * If not given, it defaults to 1. * @return StrColumn */ public StrColumn getArrayId() { return delegate.getColumn("array_id", DelegatingStrColumn::new); } /** * This item is an integer identifier which, along with * _array_data.array_id, should uniquely identify the * particular block of array data. * * If _array_data.binary_id is not explicitly given, * it defaults to 1. * * The value of _array_data.binary_id distinguishes * among multiple sets of data with the same array * structure. * * If the MIME header of the data array specifies a * value for X-Binary-ID, the value of _array_data.binary_id * should be equal to the value given for X-Binary-ID. * @return IntColumn */ public IntColumn getBinaryId() { return delegate.getColumn("binary_id", DelegatingIntColumn::new); } /** * The value of _array_data.data contains the array data * encapsulated in a STAR string. The value of this item is * required unless a value is given for * _array_data.external_data_id instead, in which * case, a null value of '.' should be given here. * * The representation used is a variant on the * Multipurpose Internet Mail Extensions (MIME) specified * in RFC 2045-2049 by N. Freed et al. The boundary * delimiter used in writing an imgCIF or CBF is * \n--CIF-BINARY-FORMAT-SECTION-- (including the * required initial \n--, where \n represents the system * newline character(s)). * * The Content-Type may be any of the discrete types permitted * in RFC 2045; 'application/octet-stream' is recommended * for diffraction images in the ARRAY_DATA category. * Note: When appropriate in other categories, e.g. for * photographs of crystals, more precise types, such as * 'image/jpeg', 'image/tiff', 'image/png', etc. should be used. * * If an octet stream was compressed, the compression should * be specified by the parameter * conversions="X-CBF_PACKED" * or the parameter * conversions="X-CBF_CANONICAL" * or the parameter * conversions="X-CBF_BYTE_OFFSET" * or the parameter * conversions="X-CBF_BACKGROUND_OFFSET_DELTA" * * If the parameter * conversions="X-CBF_PACKED" * is given it may be further modified with the parameters * uncorrelated_sections * or * flat * (e.g. conversions="X-CBF_PACKED flat"). * In such cases the _array_structure.compression_type_flag * should also be present with the corresponding value. * * If the "uncorrelated_sections" parameter is * given, each section will be compressed without using * the prior section for averaging. * * If the "flat" parameter is given, each * image will be treated as one long row. * * Note that X-CBF_CANONICAL and X-CBF_PACKED are * slower but more efficient compressions than the others. * The X-CBF_BYTE_OFFSET compression is a good compromise * between speed and efficiency for ordinary diffraction * images. The X-CBF_BACKGROUND_OFFSET_DELTA compression * is oriented towards sparse data, such as masks and * tables of replacement pixel values for images with * overloaded spots. * * The Content-Transfer-Encoding may be 'BASE64', * 'Quoted-Printable', 'X-BASE8', 'X-BASE10', * 'X-BASE16' or 'X-BASE32K', for an imgCIF or 'BINARY' * for a CBF. The octal, decimal and hexadecimal transfer * encodings are provided for convenience in debugging and * are not recommended for archiving and data interchange. * * In a CIF, one of the parameters 'charset=us-ascii', * 'charset=utf-8' or 'charset=utf-16' may be used on the * Content-Transfer-Encoding to specify the character set * used for the external presentation of the encoded data. * If no charset parameter is given, the character set of * the enclosing CIF is assumed. In any case, if a BOM * flag is detected (FE FF for big-endian UTF-16, FF FE for * little-endian UTF-16 or EF BB BF for UTF-8) is detected, * the indicated charset will be assumed until the end of the * encoded data or the detection of a different BOM. The * charset of the Content-Transfer-Encoding is not the character * set of the encoded data, only the character set of the * presentation of the encoded data and should be respecified * for each distinct STAR string. * * In an imgCIF file, the encoded binary data begin after * the empty line terminating the header. In an imgCIF file, * the encoded binary data ends with the terminating boundary * delimiter '\n--CIF-BINARY-FORMAT-SECTION----' * in the currently effective charset or with the '\n;' * that terminates the STAR string. * * In a CBF, the raw binary data begin after an empty line * terminating the header and after the sequence: * * Octet Hex Decimal Purpose * 0 0C 12 Ctrl-L: page break * 1 1A 26 Ctrl-Z: stop listings, MS-DOS * 2 04 04 Ctrl-D: stop listings, UNIX * 3 D5 213 binary section begins * * None of these octets are included in the calculation of * the message size or in the calculation of the * message digest. * * The X-Binary-Size header specifies the size of the * equivalent binary data in octets. If compression was * used, this size is the size after compression, including * any book-keeping fields. An adjustment is made for * the deprecated binary formats in which eight bytes of binary * header are used for the compression type. In this case, * the eight bytes used for the compression type are subtracted * from the size, so that the same size will be reported * if the compression type is supplied in the MIME header. * Use of the MIME header is the recommended way to * supply the compression type. In general, no portion of * the binary header is included in the calculation of the size. * * The X-Binary-Element-Type header specifies the type of * binary data in the octets, using the same descriptive * phrases as in _array_structure.encoding_type. The default * value is 'unsigned 32-bit integer'. * * An MD5 message digest may, optionally, be used. The 'RSA Data * Security, Inc. MD5 Message-Digest Algorithm' should be used. * No portion of the header is included in the calculation of the * message digest. * * If the Transfer Encoding is 'X-BASE8', 'X-BASE10' or * 'X-BASE16', the data are presented as octal, decimal or * hexadecimal data organized into lines or words. Each word * is created by composing octets of data in fixed groups of * 2, 3, 4, 6 or 8 octets, either in the order ...4321 ('big- * endian') or 1234... ('little-endian'). If there are fewer * than the specified number of octets to fill the last word, * then the missing octets are presented as '==' for each * missing octet. Exactly two equal signs are used for each * missing octet even for octal and decimal encoding. * The format of lines is: * * rnd xxxxxx xxxxxx xxxxxx * * where r is 'H', 'O' or 'D' for hexadecimal, octal or * decimal, n is the number of octets per word and d is '<' * or '>' for the '...4321' and '1234...' octet orderings, * respectively. The '==' padding for the last word should * be on the appropriate side to correspond to the missing * octets, e.g. * * H4< FFFFFFFF FFFFFFFF 07FFFFFF ====0000 * * or * * H3> FF0700 00==== * * For these hexadecimal, octal and decimal formats only, * comments beginning with '#' are permitted to improve * readability. * * BASE64 encoding follows MIME conventions. Octets are * in groups of three: c1, c2, c3. The resulting 24 bits * are broken into four six-bit quantities, starting with * the high-order six bits (c1 >> 2) of the first octet, then * the low-order two bits of the first octet followed by the * high-order four bits of the second octet [(c1 & 3)<<4 | (c2>>4)], * then the bottom four bits of the second octet followed by the * high-order two bits of the last octet [(c2 & 15)<<2 | (c3>>6)], * then the bottom six bits of the last octet (c3 & 63). Each * of these four quantities is translated into an ASCII character * using the mapping: * * 1 2 3 4 5 6 * 0123456789012345678901234567890123456789012345678901234567890123 * | | | | | | | * ABCDEFGHIJKLMNOPQRSTUVWXYZabcdefghijklmnopqrstuvwxyz0123456789+/ * * with short groups of octets padded on the right with one '=' * if c3 is missing, and with '==' if both c2 and c3 are missing. * * X-BASE32K encoding is similar to BASE64 encoding, except that * sets of 15 octets are encoded as sets of 8 16-bit Unicode * characters, by breaking the 120 bits into 8 15-bit quantities. * 256 is added to each 15-bit quantity to bring it into a * printable Unicode range. When encoding, zero padding is used * to fill out the last 15-bit quantity. If 8 or more bits of * padding are used, a single equals sign (hexadecimal 003D) is * appended. Embedded whitespace and newlines are introduced * to produce lines of no more than 80 characters each. On * decoding, all printable ASCII characters and ASCII whitespace * characters are ignored except for any trailing equals signs. * The number of trailing equals signs indicated the number of * trailing octets to be trimmed from the end of the decoded data * (see Darakev et al., 2006). * * QUOTED-PRINTABLE encoding also follows MIME conventions, copying * octets without translation if their ASCII values are 32...38, * 42, 48...57, 59, 60, 62, 64...126 and the octet is not a ';' * in column 1. All other characters are translated to =nn, where * nn is the hexadecimal encoding of the octet. All lines are * 'wrapped' with a terminating '=' (i.e. the MIME conventions * for an implicit line terminator are never used). * * The 'X-Binary-Element-Byte-Order' can specify either * 'BIG_ENDIAN' or 'LITTLE_ENDIAN' byte order of the image * data. Only LITTLE_ENDIAN is recommended. Processors * may treat BIG_ENDIAN as a warning of data that can * only be processed by special software. * * The 'X-Binary-Number-of-Elements' specifies the number of * elements (not the number of octets) in the decompressed, * decoded image. * * The optional 'X-Binary-Size-Fastest-Dimension' specifies the * number of elements (not the number of octets) in one row of the * fastest changing dimension of the binary data array. This * information must be in the MIME header for proper operation of * some of the decompression algorithms. * * The optional 'X-Binary-Size-Second-Dimension' specifies the * number of elements (not the number of octets) in one column of * the second-fastest changing dimension of the binary data array. * This information must be in the MIME header for proper operation * of some of the decompression algorithms. * * The optional 'X-Binary-Size-Third-Dimension' specifies the * number of sections for the third-fastest changing dimension of * the binary data array. * * The optional 'X-Binary-Size-Padding' specifies the size in * octets of an optional padding after the binary array data and * before the closing flags for a binary section. * * Reference: * * Darakev, G., Litchev, V., Mitev, K. Z. & Bernstein, H. J. (2006). * 'Efficient Support of Binary Data in the XML Implementation of * the NeXus File Format', abstract W0165, ACA Summer Meeting, * Honolulu, HI, USA, July 2006. * @return StrColumn */ public StrColumn getData() { return delegate.getColumn("data", DelegatingStrColumn::new); } /** * This item is a pointer to _array_data_external_data.id in the * ARRAY_DATA_EXTERNAL_DATA category. * * If not given, then the actual array data should be specified as * the value of _array_data.data. If * both values are given, the value on _array_data.data takes * precedence, and a warning of a possible conflict should be issued. * @return StrColumn */ public StrColumn getExternalDataId() { return delegate.getColumn("external_data_id", DelegatingStrColumn::new); } /** * This item is a text field for use in minimal CBF files to carry * essential header information to be kept with image data * in _array_data.data when the tags that normally carry the * structured metadata for the image have not been populated. * * Normally this data item should not appear when the full set * of tags has been populated and _diffrn_data_frame.details * appears. * @return StrColumn */ public StrColumn getHeaderContents() { return delegate.getColumn("header_contents", DelegatingStrColumn::new); } /** * This item is an identifier for the convention followed in * constructing the contents of _array_data.header_contents * * The permitted values are of an image creator identifier * followed by an underscore and a version string. To avoid * confusion about conventions, all creator identifiers * should be registered with the IUCr and the conventions * for all identifiers and versions should be posted on * the MEDSBIO.org web site. * @return StrColumn */ public StrColumn getHeaderConvention() { return delegate.getColumn("header_convention", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/ArrayIntensities.java000066400000000000000000000206621476632315300317650ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the ARRAY_INTENSITIES category record the * information required to recover the intensity data from * the set of data values stored in the ARRAY_DATA category. * * The detector may have a complex relationship * between the raw intensity values and the number of * incident photons. In most cases, the number stored * in the final array will have a simple linear relationship * to the actual number of incident photons, given by * _array_intensities.gain. If raw, uncorrected values * are presented (e.g. for calibration experiments), the * value of _array_intensities.linearity will be 'raw' * and _array_intensities.gain will not be used. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class ArrayIntensities extends DelegatingCategory { public ArrayIntensities(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "array_id": return getArrayId(); case "binary_id": return getBinaryId(); case "details": return getDetails(); case "gain": return getGain(); case "gain_esd": return getGainEsd(); case "linearity": return getLinearity(); case "offset": return getOffset(); case "overload": return getOverload(); case "pixel_fast_bin_size": return getPixelFastBinSize(); case "pixel_slow_bin_size": return getPixelSlowBinSize(); case "pixel_binning_method": return getPixelBinningMethod(); case "scaling": return getScaling(); case "undefined_value": return getUndefinedValue(); case "underload": return getUnderload(); default: return new DelegatingColumn(column); } } /** * This item is a pointer to _array_structure.id in the * ARRAY_STRUCTURE category. * @return StrColumn */ public StrColumn getArrayId() { return delegate.getColumn("array_id", DelegatingStrColumn::new); } /** * This item is a pointer to _array_data.binary_id in the * ARRAY_DATA category. * @return IntColumn */ public IntColumn getBinaryId() { return delegate.getColumn("binary_id", DelegatingIntColumn::new); } /** * A description of special aspects of the calculation of array * intensities. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } /** * Detector 'gain'. The factor by which linearized * intensity count values should be divided to produce * true photon counts. * @return FloatColumn */ public FloatColumn getGain() { return delegate.getColumn("gain", DelegatingFloatColumn::new); } /** * The standard uncertainty (estimated standard deviation, e.s.d.) * of detector 'gain'. * @return FloatColumn */ public FloatColumn getGainEsd() { return delegate.getColumn("gain_esd", DelegatingFloatColumn::new); } /** * The intensity linearity scaling method used to convert * from the raw intensity to the stored element value: * * 'linear' is linear. * * 'offset' means that the value defined by * _array_intensities.offset should be added to each * element value. * * 'scaling' means that the value defined by * _array_intensities.scaling should be multiplied with each * element value. * * 'scaling_offset' is the combination of the two previous cases, * with the scale factor applied before the offset value. * * 'sqrt_scaled' means that the square root of raw * intensities multiplied by _array_intensities.scaling is * calculated and stored, perhaps rounded to the nearest * integer. Thus, linearization involves dividing the stored * values by _array_intensities.scaling and squaring the * result. * * 'logarithmic_scaled' means that the logarithm base 10 of * raw intensities multiplied by _array_intensities.scaling * is calculated and stored, perhaps rounded to the nearest * integer. Thus, linearization involves dividing the stored * values by _array_intensities.scaling and calculating 10 * to the power of this number. * * 'raw' means that the data are a set of raw values straight * from the detector. * @return StrColumn */ public StrColumn getLinearity() { return delegate.getColumn("linearity", DelegatingStrColumn::new); } /** * Offset value to add to array element values in the manner * described by the item _array_intensities.linearity. * @return FloatColumn */ public FloatColumn getOffset() { return delegate.getColumn("offset", DelegatingFloatColumn::new); } /** * The saturation intensity level for this data array, i.e. the * value above which correct intensities may not be recorded. * * The valid pixel values are those less than * _array_intensities.overload and greater than or equal to * _array_intensities.underload * @return FloatColumn */ public FloatColumn getOverload() { return delegate.getColumn("overload", DelegatingFloatColumn::new); } /** * The value of _array_intensities.pixel_fast_bin_size specifies * the number of pixels that compose one element in the direction * of the most rapidly varying array dimension. * * Typical values are 1, 2, 4 or 8. When there is 1 pixel per * array element in both directions, the value given for * _array_intensities.pixel_binning_method normally should be * 'none'. * * It is specified as a float to allow for binning algorithms that * create array elements that are not integer multiples of the * detector pixel size. * @return FloatColumn */ public FloatColumn getPixelFastBinSize() { return delegate.getColumn("pixel_fast_bin_size", DelegatingFloatColumn::new); } /** * The value of _array_intensities.pixel_slow_bin_size specifies * the number of pixels that compose one element in the direction * of the second most rapidly varying array dimension. * * Typical values are 1, 2, 4 or 8. When there is 1 pixel per * array element in both directions, the value given for * _array_intensities.pixel_binning_method normally should be * 'none'. * * It is specified as a float to allow for binning algorithms that * create array elements that are not integer multiples of the * detector pixel size. * @return FloatColumn */ public FloatColumn getPixelSlowBinSize() { return delegate.getColumn("pixel_slow_bin_size", DelegatingFloatColumn::new); } /** * The value of _array_intensities.pixel_binning_method specifies * the method used to derive array elements from multiple pixels. * @return StrColumn */ public StrColumn getPixelBinningMethod() { return delegate.getColumn("pixel_binning_method", DelegatingStrColumn::new); } /** * Multiplicative scaling value to be applied to array data * in the manner described by the item * _array_intensities.linearity. * @return FloatColumn */ public FloatColumn getScaling() { return delegate.getColumn("scaling", DelegatingFloatColumn::new); } /** * A value to be substituted for undefined values in * the data array. * @return FloatColumn */ public FloatColumn getUndefinedValue() { return delegate.getColumn("undefined_value", DelegatingFloatColumn::new); } /** * The lowest value at which pixels for this detector are * measured. * * The valid pixel values are those less than * _array_intensities.overload and greater than or equal to * _array_intensities.underload * @return FloatColumn */ public FloatColumn getUnderload() { return delegate.getColumn("underload", DelegatingFloatColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/ArrayStructure.java000066400000000000000000000063401476632315300314640ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the ARRAY_STRUCTURE category record the organization and * encoding of array data that may be stored in the ARRAY_DATA category. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class ArrayStructure extends DelegatingCategory { public ArrayStructure(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "byte_order": return getByteOrder(); case "compression_type": return getCompressionType(); case "compression_type_flag": return getCompressionTypeFlag(); case "encoding_type": return getEncodingType(); case "id": return getId(); default: return new DelegatingColumn(column); } } /** * The order of bytes for integer values which require more * than 1 byte. * * (IBM-PCs and compatibles, and DEC VAXs use low-byte-first * ordered integers, whereas Hewlett Packard 700 * series, Sun-4 and Silicon Graphics use high-byte-first * ordered integers. DEC Alphas can produce/use either * depending on a compiler switch.) * @return StrColumn */ public StrColumn getByteOrder() { return delegate.getColumn("byte_order", DelegatingStrColumn::new); } /** * Type of data-compression method used to compress the array * data. * @return StrColumn */ public StrColumn getCompressionType() { return delegate.getColumn("compression_type", DelegatingStrColumn::new); } /** * Flags modifying the type of data-compression method used to * compress the arraydata. * @return StrColumn */ public StrColumn getCompressionTypeFlag() { return delegate.getColumn("compression_type_flag", DelegatingStrColumn::new); } /** * Data encoding of a single element of array data. * * The type 'unsigned 1-bit integer' is used for * packed Boolean arrays for masks. Each element * of the array corresponds to a single bit * packed in unsigned 8-bit data. * * In several cases, the IEEE format is referenced. * See IEEE Standard 754-1985 (IEEE, 1985). * * Reference: IEEE (1985). IEEE Standard for Binary Floating-Point * Arithmetic. ANSI/IEEE Std 754-1985. New York: Institute of * Electrical and Electronics Engineers. * @return StrColumn */ public StrColumn getEncodingType() { return delegate.getColumn("encoding_type", DelegatingStrColumn::new); } /** * The value of _array_structure.id must uniquely identify * each item of array data. * * This item has been made implicit and given a default value of 1 * as a convenience in writing miniCBF files. Normally an * explicit name with useful content should be used. * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/ArrayStructureList.java000066400000000000000000000070471476632315300323250ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the ARRAY_STRUCTURE_LIST category record the size * and organization of each array dimension. * * The relationship to physical axes may be given. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class ArrayStructureList extends DelegatingCategory { public ArrayStructureList(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "array_id": return getArrayId(); case "array_section_id": return getArraySectionId(); case "axis_set_id": return getAxisSetId(); case "dimension": return getDimension(); case "direction": return getDirection(); case "index": return getIndex(); case "precedence": return getPrecedence(); default: return new DelegatingColumn(column); } } /** * This item is a pointer to _array_structure.id in the * ARRAY_STRUCTURE category. * @return StrColumn */ public StrColumn getArrayId() { return delegate.getColumn("array_id", DelegatingStrColumn::new); } /** * This item is a pointer to _array_structure_list_section.id in the * ARRAY_STRUCTURE_LIST_SECTION category. * @return StrColumn */ public StrColumn getArraySectionId() { return delegate.getColumn("array_section_id", DelegatingStrColumn::new); } /** * This is a descriptor for the physical axis or set of axes * corresponding to an array index. * * This data item is related to the axes of the detector * itself given in DIFFRN_DETECTOR_AXIS, but usually differs * in that the axes in this category are the axes of the * coordinate system of reported data points, while the axes in * DIFFRN_DETECTOR_AXIS are the physical axes * of the detector describing the 'poise' of the detector as an * overall physical object. * * If there is only one axis in the set, the identifier of * that axis should be used as the identifier of the set. * @return StrColumn */ public StrColumn getAxisSetId() { return delegate.getColumn("axis_set_id", DelegatingStrColumn::new); } /** * The number of elements stored in the array structure in * this dimension. * @return IntColumn */ public IntColumn getDimension() { return delegate.getColumn("dimension", DelegatingIntColumn::new); } /** * Identifies the direction in which this array index changes. * @return StrColumn */ public StrColumn getDirection() { return delegate.getColumn("direction", DelegatingStrColumn::new); } /** * Identifies the one-based index of the row or column in the * array structure. * @return IntColumn */ public IntColumn getIndex() { return delegate.getColumn("index", DelegatingIntColumn::new); } /** * Identifies the rank order in which this array index changes * with respect to other array indices. The precedence of 1 * indicates the index which changes fastest. * @return IntColumn */ public IntColumn getPrecedence() { return delegate.getColumn("precedence", DelegatingIntColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/ArrayStructureListAxis.java000066400000000000000000000205401476632315300331430ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the ARRAY_STRUCTURE_LIST_AXIS category describe * the physical settings of sets of axes for the centres of pixels that * correspond to data points described in the * ARRAY_STRUCTURE_LIST category. * * In the simplest cases, the physical increments of a single axis correspond * to the increments of a single array index. More complex organizations, * e.g. spiral scans, may require coupled motions along multiple axes. * * Note that a spiral scan uses two coupled axes: one for the angular * direction and one for the radial direction. This differs from a * cylindrical scan for which the two axes are not coupled into one * set. * * Axes may be specified either for an entire array or for just a section * of an array. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class ArrayStructureListAxis extends DelegatingCategory { public ArrayStructureListAxis(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "axis_id": return getAxisId(); case "axis_set_id": return getAxisSetId(); case "angle": return getAngle(); case "angle_increment": return getAngleIncrement(); case "displacement": return getDisplacement(); case "fract_displacement": return getFractDisplacement(); case "displacement_increment": return getDisplacementIncrement(); case "fract_displacement_increment": return getFractDisplacementIncrement(); case "angular_pitch": return getAngularPitch(); case "radial_pitch": return getRadialPitch(); case "reference_angle": return getReferenceAngle(); case "reference_displacement": return getReferenceDisplacement(); default: return new DelegatingColumn(column); } } /** * The value of this data item is the identifier of one of * the axes in the set of axes for which settings are being * specified. * * Multiple axes may be specified for the same value of * _array_structure_list_axis.axis_set_id. * * This item is a pointer to _axis.id in the * AXIS category. * @return StrColumn */ public StrColumn getAxisId() { return delegate.getColumn("axis_id", DelegatingStrColumn::new); } /** * The value of this data item is the identifier of the * set of axes for which axis settings are being specified. * * Multiple axes may be specified for the same value of * _array_structure_list_axis.axis_set_id. * * This item is a pointer to * _array_structure_list.axis_set_id * in the ARRAY_STRUCTURE_LIST category. * * If this item is not specified, it defaults to the corresponding * axis identifier. * @return StrColumn */ public StrColumn getAxisSetId() { return delegate.getColumn("axis_set_id", DelegatingStrColumn::new); } /** * The setting of the specified axis in degrees for the first * data point of the array index with the corresponding value * of _array_structure_list.axis_set_id. If the index is * specified as 'increasing', this will be the centre of the * pixel with index value 1. If the index is specified as * 'decreasing', this will be the centre of the pixel with * maximum index value. * @return FloatColumn */ public FloatColumn getAngle() { return delegate.getColumn("angle", DelegatingFloatColumn::new); } /** * The pixel-centre-to-pixel-centre increment in the angular * setting of the specified axis in degrees. This is not * meaningful in the case of 'constant velocity' spiral scans * and should not be specified for this case. * * See _array_structure_list_axis.angular_pitch. * @return FloatColumn */ public FloatColumn getAngleIncrement() { return delegate.getColumn("angle_increment", DelegatingFloatColumn::new); } /** * The setting of the specified axis in millimetres for the first * data point of the array index with the corresponding value * of _array_structure_list.axis_set_id. If the index is * specified as 'increasing', this will be the centre of the * pixel with index value 1. If the index is specified as * 'decreasing', this will be the centre of the pixel with * maximum index value. * @return FloatColumn */ public FloatColumn getDisplacement() { return delegate.getColumn("displacement", DelegatingFloatColumn::new); } /** * The setting of the specified axis as a decimal fraction of * the axis unit vector for the first data point of the array * index with the corresponding value of * _array_structure_list.axis_set_id. * * If the index is specified as 'increasing', this will be the * centre of the pixel with index value 1. If the index is * specified as 'decreasing', this will be the centre of the * pixel with maximum index value. * @return FloatColumn */ public FloatColumn getFractDisplacement() { return delegate.getColumn("fract_displacement", DelegatingFloatColumn::new); } /** * The pixel-centre-to-pixel-centre increment for the displacement * setting of the specified axis in millimetres. * @return FloatColumn */ public FloatColumn getDisplacementIncrement() { return delegate.getColumn("displacement_increment", DelegatingFloatColumn::new); } /** * The pixel-centre-to-pixel-centre increment for the displacement * setting of the specified axis as a decimal fraction of the * axis unit vector. * @return FloatColumn */ public FloatColumn getFractDisplacementIncrement() { return delegate.getColumn("fract_displacement_increment", DelegatingFloatColumn::new); } /** * The pixel-centre-to-pixel-centre distance for a one-step * change in the setting of the specified axis in millimetres. * * This is meaningful only for 'constant velocity' spiral scans * or for uncoupled angular scans at a constant radius * (cylindrical scans) and should not be specified for cases * in which the angle between pixels (rather than the distance * between pixels) is uniform. * * See _array_structure_list_axis.angle_increment. * @return FloatColumn */ public FloatColumn getAngularPitch() { return delegate.getColumn("angular_pitch", DelegatingFloatColumn::new); } /** * The radial distance from one 'cylinder' of pixels to the * next in millimetres. If the scan is a 'constant velocity' * scan with differing angular displacements between pixels, * the value of this item may differ significantly from the * value of _array_structure_list_axis.displacement_increment. * @return FloatColumn */ public FloatColumn getRadialPitch() { return delegate.getColumn("radial_pitch", DelegatingFloatColumn::new); } /** * The value of _array_structure_list_axis.reference_angle * specifies the setting of the angle of this axis used for * determining a reference beam centre and a reference detector * distance. It is normally expected to be identical to the * value of _array_structure_list_axis.angle. * @return FloatColumn */ public FloatColumn getReferenceAngle() { return delegate.getColumn("reference_angle", DelegatingFloatColumn::new); } /** * The value of _array_structure_list_axis.reference_displacement * specifies the setting of the displacement of this axis used * for determining a reference beam centre and a reference detector * distance. It is normally expected to be identical to the value * of _array_structure_list_axis.displacement. * @return FloatColumn */ public FloatColumn getReferenceDisplacement() { return delegate.getColumn("reference_displacement", DelegatingFloatColumn::new); } }ArrayStructureListSection.java000066400000000000000000000126421476632315300335700ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mmpackage org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the ARRAY_STRUCTURE_LIST_SECTION category identify * the dimension-by-dimension start, end and stride of each section of an * array that is to be referenced. * * For any array with identifier ARRAYID, array section ids of the form * ARRAYID(start1:end1:stride1,start2:end2:stride2, ...) are defined * by default. * * For the given index, the elements in the section are of indices: * _array_structure_list_section.start, * _array_structure_list_section.start + _array_structure_list_section.stride, * _array_structure_list_section.start + 2*_array_structure_list_section.stride, * ... * * stopping either when the indices leave the limits of the indices * of that dimension or * [min(_array_structure_list_section.start, _array_structure_list_section.end), * max(_array_structure_list_section.start, _array_structure_list_section.end)]. * * * The ordering of these elements is determined by the overall ordering of * _array_structure_list_section.array_id and not by the ordering implied * by the stride. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class ArrayStructureListSection extends DelegatingCategory { public ArrayStructureListSection(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "array_id": return getArrayId(); case "end": return getEnd(); case "id": return getId(); case "index": return getIndex(); case "start": return getStart(); case "stride": return getStride(); default: return new DelegatingColumn(column); } } /** * This item is a pointer to _array_structure.id in the * ARRAY_STRUCTURE category. * @return StrColumn */ public StrColumn getArrayId() { return delegate.getColumn("array_id", DelegatingStrColumn::new); } /** * Identifies the ending ordinal, numbered from 1, for an array * element of index _array_structure_list_section.index in the * section. * * The value defaults to the dimension for index * _array_structure_list_section.index * of the array. * * Note that this agrees with the Fortran convention, rather than * the Python convention in that, if compatible with the stride, * the end element is included in the section as in Fortran, rather * than being one beyond the section as in Python. * @return IntColumn */ public IntColumn getEnd() { return delegate.getColumn("end", DelegatingIntColumn::new); } /** * Uniquely identifies the array section chosen. * * To avoid confusion array section IDs that contain parentheses * should conform to the default syntax * * ARRAYID(start1:end1:stride1,start2:end2:stride2, ...) * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * This item is a pointer to _array_structure_list.index * in the ARRAY_STRUCTURE_LIST category. * * Identifies the one-based index of the row, column, sheet ... * the ARRAY_STRUCTURE_LIST category. * * For a multidimensional array, a value must be explicitly given. * * If an index is omitted from a section then all elements for that * index are assumed to be included in the section. * @return IntColumn */ public IntColumn getIndex() { return delegate.getColumn("index", DelegatingIntColumn::new); } /** * Identifies the starting ordinal, numbered from 1, * for an array element of index _array_structure_list_section.index * in the section. * * The value defaults to 1. For the given index, the elements in * the section are of indices: * _array_structure_list_section.start, * _array_structure_list_section.start * + _array_structure_list_section.stride, * _array_structure_list_section.start * + 2*_array_structure_list_section.stride, * ... * * stopping either when the indices leave the limits of the indices * of that dimension or * [min(_array_structure_list_section.start, * _array_structure_list_section.end ), * max(_array_structure_list_section.start, * _array_structure_list_section.end )]. * * * The ordering of these elements is determined by the overall * ordering of _array_structure_list_section.array_id and not by * the ordering implied by the stride. * @return IntColumn */ public IntColumn getStart() { return delegate.getColumn("start", DelegatingIntColumn::new); } /** * Identifies the incremental steps to be taken when moving * element to element in the section in that particular * dimension. The value of _array_structure_list_section.stride * may be positive or negative. If the stride is zero, the section * is just defined by _array_structure_list_section.start. * @return IntColumn */ public IntColumn getStride() { return delegate.getColumn("stride", DelegatingIntColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/AtomSite.java000066400000000000000000001454401476632315300302170ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the ATOM_SITE category record details about * the atom sites in a macromolecular crystal structure, such as * the positional coordinates, atomic displacement parameters, * magnetic moments and directions. * * The data items for describing anisotropic atomic * displacement factors are only used if the corresponding items * are not given in the ATOM_SITE_ANISOTROP category. * * wwPDB recommends wwPDB-assigned residue number, residue ID, * and chain ID, _atom_site.auth_seq_id _atom_site.auth_comp_id, and * _atom_site.auth_asym_id, respectively, to be used for publication * materials. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class AtomSite extends DelegatingCategory { public AtomSite(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "aniso_B[1][1]": return getAnisoB11(); case "aniso_B[1][1]_esd": return getAnisoB11Esd(); case "aniso_B[1][2]": return getAnisoB12(); case "aniso_B[1][2]_esd": return getAnisoB12Esd(); case "aniso_B[1][3]": return getAnisoB13(); case "aniso_B[1][3]_esd": return getAnisoB13Esd(); case "aniso_B[2][2]": return getAnisoB22(); case "aniso_B[2][2]_esd": return getAnisoB22Esd(); case "aniso_B[2][3]": return getAnisoB23(); case "aniso_B[2][3]_esd": return getAnisoB23Esd(); case "aniso_B[3][3]": return getAnisoB33(); case "aniso_B[3][3]_esd": return getAnisoB33Esd(); case "aniso_ratio": return getAnisoRatio(); case "aniso_U[1][1]": return getAnisoU11(); case "aniso_U[1][1]_esd": return getAnisoU11Esd(); case "aniso_U[1][2]": return getAnisoU12(); case "aniso_U[1][2]_esd": return getAnisoU12Esd(); case "aniso_U[1][3]": return getAnisoU13(); case "aniso_U[1][3]_esd": return getAnisoU13Esd(); case "aniso_U[2][2]": return getAnisoU22(); case "aniso_U[2][2]_esd": return getAnisoU22Esd(); case "aniso_U[2][3]": return getAnisoU23(); case "aniso_U[2][3]_esd": return getAnisoU23Esd(); case "aniso_U[3][3]": return getAnisoU33(); case "aniso_U[3][3]_esd": return getAnisoU33Esd(); case "attached_hydrogens": return getAttachedHydrogens(); case "auth_asym_id": return getAuthAsymId(); case "auth_atom_id": return getAuthAtomId(); case "auth_comp_id": return getAuthCompId(); case "auth_seq_id": return getAuthSeqId(); case "B_equiv_geom_mean": return getBEquivGeomMean(); case "B_equiv_geom_mean_esd": return getBEquivGeomMeanEsd(); case "B_iso_or_equiv": return getBIsoOrEquiv(); case "B_iso_or_equiv_esd": return getBIsoOrEquivEsd(); case "calc_attached_atom": return getCalcAttachedAtom(); case "calc_flag": return getCalcFlag(); case "Cartn_x": return getCartnX(); case "Cartn_x_esd": return getCartnXEsd(); case "Cartn_y": return getCartnY(); case "Cartn_y_esd": return getCartnYEsd(); case "Cartn_z": return getCartnZ(); case "Cartn_z_esd": return getCartnZEsd(); case "chemical_conn_number": return getChemicalConnNumber(); case "constraints": return getConstraints(); case "details": return getDetails(); case "disorder_assembly": return getDisorderAssembly(); case "disorder_group": return getDisorderGroup(); case "footnote_id": return getFootnoteId(); case "fract_x": return getFractX(); case "fract_x_esd": return getFractXEsd(); case "fract_y": return getFractY(); case "fract_y_esd": return getFractYEsd(); case "fract_z": return getFractZ(); case "fract_z_esd": return getFractZEsd(); case "group_PDB": return getGroupPDB(); case "id": return getId(); case "label_alt_id": return getLabelAltId(); case "label_asym_id": return getLabelAsymId(); case "label_atom_id": return getLabelAtomId(); case "label_comp_id": return getLabelCompId(); case "label_entity_id": return getLabelEntityId(); case "label_seq_id": return getLabelSeqId(); case "occupancy": return getOccupancy(); case "occupancy_esd": return getOccupancyEsd(); case "restraints": return getRestraints(); case "symmetry_multiplicity": return getSymmetryMultiplicity(); case "thermal_displace_type": return getThermalDisplaceType(); case "type_symbol": return getTypeSymbol(); case "U_equiv_geom_mean": return getUEquivGeomMean(); case "U_equiv_geom_mean_esd": return getUEquivGeomMeanEsd(); case "U_iso_or_equiv": return getUIsoOrEquiv(); case "U_iso_or_equiv_esd": return getUIsoOrEquivEsd(); case "Wyckoff_symbol": return getWyckoffSymbol(); case "pdbx_atom_ambiguity": return getPdbxAtomAmbiguity(); case "adp_type": return getAdpType(); case "refinement_flags": return getRefinementFlags(); case "refinement_flags_adp": return getRefinementFlagsAdp(); case "refinement_flags_occupancy": return getRefinementFlagsOccupancy(); case "refinement_flags_posn": return getRefinementFlagsPosn(); case "pdbx_auth_alt_id": return getPdbxAuthAltId(); case "pdbx_PDB_ins_code": return getPdbxPDBInsCode(); case "pdbx_PDB_model_num": return getPdbxPDBModelNum(); case "pdbx_PDB_residue_no": return getPdbxPDBResidueNo(); case "pdbx_PDB_residue_name": return getPdbxPDBResidueName(); case "pdbx_PDB_strand_id": return getPdbxPDBStrandId(); case "pdbx_PDB_atom_name": return getPdbxPDBAtomName(); case "pdbx_auth_atom_name": return getPdbxAuthAtomName(); case "pdbx_formal_charge": return getPdbxFormalCharge(); case "pdbx_auth_comp_id": return getPdbxAuthCompId(); case "pdbx_auth_asym_id": return getPdbxAuthAsymId(); case "pdbx_auth_seq_id": return getPdbxAuthSeqId(); case "pdbx_tls_group_id": return getPdbxTlsGroupId(); case "pdbx_ncs_dom_id": return getPdbxNcsDomId(); case "pdbx_struct_group_id": return getPdbxStructGroupId(); case "pdbx_group_NDB": return getPdbxGroupNDB(); case "pdbx_atom_group": return getPdbxAtomGroup(); case "pdbx_label_seq_num": return getPdbxLabelSeqNum(); case "pdbx_not_in_asym": return getPdbxNotInAsym(); case "pdbx_label_index": return getPdbxLabelIndex(); case "pdbx_sifts_xref_db_name": return getPdbxSiftsXrefDbName(); case "pdbx_sifts_xref_db_acc": return getPdbxSiftsXrefDbAcc(); case "pdbx_sifts_xref_db_num": return getPdbxSiftsXrefDbNum(); case "pdbx_sifts_xref_db_res": return getPdbxSiftsXrefDbRes(); case "ihm_model_id": return getIhmModelId(); default: return new DelegatingColumn(column); } } /** * The elements of the anisotropic atomic displacement * matrix B, which appears in the structure-factor term as: * * T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]} * * h = the Miller indices * a* = the reciprocal space cell lengths * * These matrix elements may appear with atomic coordinates * in the ATOM_SITE category, or they may appear in the separate * ATOM_SITE_ANISOTROP category, but they may not appear in both * places. Similarly, anisotropic displacements may appear as * either B's or U's, but not as both. * * The unique elements of the real symmetric matrix are * entered by row. * * The IUCr Commission on Nomenclature recommends against the use * of B for reporting atomic displacement parameters. U, being * directly proportional to B, is preferred. * @return FloatColumn */ public FloatColumn getAnisoB11() { return delegate.getColumn("aniso_B[1][1]", DelegatingFloatColumn::new); } /** * The standard uncertainty (estimated standard deviation) * of _atom_site.aniso_B. * @return FloatColumn */ public FloatColumn getAnisoB11Esd() { return delegate.getColumn("aniso_B[1][1]_esd", DelegatingFloatColumn::new); } /** * The elements of the anisotropic atomic displacement * matrix B, which appears in the structure-factor term as: * * T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]} * * h = the Miller indices * a* = the reciprocal space cell lengths * * These matrix elements may appear with atomic coordinates * in the ATOM_SITE category, or they may appear in the separate * ATOM_SITE_ANISOTROP category, but they may not appear in both * places. Similarly, anisotropic displacements may appear as * either B's or U's, but not as both. * * The unique elements of the real symmetric matrix are * entered by row. * * The IUCr Commission on Nomenclature recommends against the use * of B for reporting atomic displacement parameters. U, being * directly proportional to B, is preferred. * @return FloatColumn */ public FloatColumn getAnisoB12() { return delegate.getColumn("aniso_B[1][2]", DelegatingFloatColumn::new); } /** * The standard uncertainty (estimated standard deviation) * of _atom_site.aniso_B. * @return FloatColumn */ public FloatColumn getAnisoB12Esd() { return delegate.getColumn("aniso_B[1][2]_esd", DelegatingFloatColumn::new); } /** * The elements of the anisotropic atomic displacement * matrix B, which appears in the structure-factor term as: * * T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]} * * h = the Miller indices * a* = the reciprocal space cell lengths * * These matrix elements may appear with atomic coordinates * in the ATOM_SITE category, or they may appear in the separate * ATOM_SITE_ANISOTROP category, but they may not appear in both * places. Similarly, anisotropic displacements may appear as * either B's or U's, but not as both. * * The unique elements of the real symmetric matrix are * entered by row. * * The IUCr Commission on Nomenclature recommends against the use * of B for reporting atomic displacement parameters. U, being * directly proportional to B, is preferred. * @return FloatColumn */ public FloatColumn getAnisoB13() { return delegate.getColumn("aniso_B[1][3]", DelegatingFloatColumn::new); } /** * The standard uncertainty (estimated standard deviation) * of _atom_site.aniso_B. * @return FloatColumn */ public FloatColumn getAnisoB13Esd() { return delegate.getColumn("aniso_B[1][3]_esd", DelegatingFloatColumn::new); } /** * The elements of the anisotropic atomic displacement * matrix B, which appears in the structure-factor term as: * * T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]} * * h = the Miller indices * a* = the reciprocal space cell lengths * * These matrix elements may appear with atomic coordinates * in the ATOM_SITE category, or they may appear in the separate * ATOM_SITE_ANISOTROP category, but they may not appear in both * places. Similarly, anisotropic displacements may appear as * either B's or U's, but not as both. * * The unique elements of the real symmetric matrix are * entered by row. * * The IUCr Commission on Nomenclature recommends against the use * of B for reporting atomic displacement parameters. U, being * directly proportional to B, is preferred. * @return FloatColumn */ public FloatColumn getAnisoB22() { return delegate.getColumn("aniso_B[2][2]", DelegatingFloatColumn::new); } /** * The standard uncertainty (estimated standard deviation) * of _atom_site.aniso_B. * @return FloatColumn */ public FloatColumn getAnisoB22Esd() { return delegate.getColumn("aniso_B[2][2]_esd", DelegatingFloatColumn::new); } /** * The elements of the anisotropic atomic displacement * matrix B, which appears in the structure-factor term as: * * T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]} * * h = the Miller indices * a* = the reciprocal space cell lengths * * These matrix elements may appear with atomic coordinates * in the ATOM_SITE category, or they may appear in the separate * ATOM_SITE_ANISOTROP category, but they may not appear in both * places. Similarly, anisotropic displacements may appear as * either B's or U's, but not as both. * * The unique elements of the real symmetric matrix are * entered by row. * * The IUCr Commission on Nomenclature recommends against the use * of B for reporting atomic displacement parameters. U, being * directly proportional to B, is preferred. * @return FloatColumn */ public FloatColumn getAnisoB23() { return delegate.getColumn("aniso_B[2][3]", DelegatingFloatColumn::new); } /** * The standard uncertainty (estimated standard deviation) * of _atom_site.aniso_B. * @return FloatColumn */ public FloatColumn getAnisoB23Esd() { return delegate.getColumn("aniso_B[2][3]_esd", DelegatingFloatColumn::new); } /** * The elements of the anisotropic atomic displacement * matrix B, which appears in the structure-factor term as: * * T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]} * * h = the Miller indices * a* = the reciprocal space cell lengths * * These matrix elements may appear with atomic coordinates * in the ATOM_SITE category, or they may appear in the separate * ATOM_SITE_ANISOTROP category, but they may not appear in both * places. Similarly, anisotropic displacements may appear as * either B's or U's, but not as both. * * The unique elements of the real symmetric matrix are * entered by row. * * The IUCr Commission on Nomenclature recommends against the use * of B for reporting atomic displacement parameters. U, being * directly proportional to B, is preferred. * @return FloatColumn */ public FloatColumn getAnisoB33() { return delegate.getColumn("aniso_B[3][3]", DelegatingFloatColumn::new); } /** * The standard uncertainty (estimated standard deviation) * of _atom_site.aniso_B. * @return FloatColumn */ public FloatColumn getAnisoB33Esd() { return delegate.getColumn("aniso_B[3][3]_esd", DelegatingFloatColumn::new); } /** * Ratio of the maximum to minimum principal axes of * displacement (thermal) ellipsoids. * @return FloatColumn */ public FloatColumn getAnisoRatio() { return delegate.getColumn("aniso_ratio", DelegatingFloatColumn::new); } /** * The elements of the standard anisotropic atomic * displacement matrix U, which appears in the structure-factor * term as: * * T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]} * * h = the Miller indices * a* = the reciprocal space cell lengths * * These matrix elements may appear with atomic coordinates * in the ATOM_SITE category, or they may appear in the separate * ATOM_SITE_ANISOTROP category, but they may not appear in both * places. Similarly, anisotropic displacements may appear as * either B's or U's, but not as both. * * The unique elements of the real symmetric matrix are * entered by row. * @return FloatColumn */ public FloatColumn getAnisoU11() { return delegate.getColumn("aniso_U[1][1]", DelegatingFloatColumn::new); } /** * The standard uncertainty (estimated standard deviation) * of _atom_site.aniso_U. * @return FloatColumn */ public FloatColumn getAnisoU11Esd() { return delegate.getColumn("aniso_U[1][1]_esd", DelegatingFloatColumn::new); } /** * The elements of the standard anisotropic atomic * displacement matrix U, which appears in the structure-factor * term as: * * T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]} * * h = the Miller indices * a* = the reciprocal space cell lengths * * These matrix elements may appear with atomic coordinates * in the ATOM_SITE category, or they may appear in the separate * ATOM_SITE_ANISOTROP category, but they may not appear in both * places. Similarly, anisotropic displacements may appear as * either B's or U's, but not as both. * * The unique elements of the real symmetric matrix are * entered by row. * @return FloatColumn */ public FloatColumn getAnisoU12() { return delegate.getColumn("aniso_U[1][2]", DelegatingFloatColumn::new); } /** * The standard uncertainty (estimated standard deviation) * of _atom_site.aniso_U. * @return FloatColumn */ public FloatColumn getAnisoU12Esd() { return delegate.getColumn("aniso_U[1][2]_esd", DelegatingFloatColumn::new); } /** * The elements of the standard anisotropic atomic * displacement matrix U, which appears in the structure-factor * term as: * * T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]} * * h = the Miller indices * a* = the reciprocal space cell lengths * * These matrix elements may appear with atomic coordinates * in the ATOM_SITE category, or they may appear in the separate * ATOM_SITE_ANISOTROP category, but they may not appear in both * places. Similarly, anisotropic displacements may appear as * either B's or U's, but not as both. * * The unique elements of the real symmetric matrix are * entered by row. * @return FloatColumn */ public FloatColumn getAnisoU13() { return delegate.getColumn("aniso_U[1][3]", DelegatingFloatColumn::new); } /** * The standard uncertainty (estimated standard deviation) * of _atom_site.aniso_U. * @return FloatColumn */ public FloatColumn getAnisoU13Esd() { return delegate.getColumn("aniso_U[1][3]_esd", DelegatingFloatColumn::new); } /** * The elements of the standard anisotropic atomic * displacement matrix U, which appears in the structure-factor * term as: * * T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]} * * h = the Miller indices * a* = the reciprocal space cell lengths * * These matrix elements may appear with atomic coordinates * in the ATOM_SITE category, or they may appear in the separate * ATOM_SITE_ANISOTROP category, but they may not appear in both * places. Similarly, anisotropic displacements may appear as * either B's or U's, but not as both. * * The unique elements of the real symmetric matrix are * entered by row. * @return FloatColumn */ public FloatColumn getAnisoU22() { return delegate.getColumn("aniso_U[2][2]", DelegatingFloatColumn::new); } /** * The standard uncertainty (estimated standard deviation) * of _atom_site.aniso_U. * @return FloatColumn */ public FloatColumn getAnisoU22Esd() { return delegate.getColumn("aniso_U[2][2]_esd", DelegatingFloatColumn::new); } /** * The elements of the standard anisotropic atomic * displacement matrix U, which appears in the structure-factor * term as: * * T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]} * * h = the Miller indices * a* = the reciprocal space cell lengths * * These matrix elements may appear with atomic coordinates * in the ATOM_SITE category, or they may appear in the separate * ATOM_SITE_ANISOTROP category, but they may not appear in both * places. Similarly, anisotropic displacements may appear as * either B's or U's, but not as both. * * The unique elements of the real symmetric matrix are * entered by row. * @return FloatColumn */ public FloatColumn getAnisoU23() { return delegate.getColumn("aniso_U[2][3]", DelegatingFloatColumn::new); } /** * The standard uncertainty (estimated standard deviation) * of _atom_site.aniso_U. * @return FloatColumn */ public FloatColumn getAnisoU23Esd() { return delegate.getColumn("aniso_U[2][3]_esd", DelegatingFloatColumn::new); } /** * The elements of the standard anisotropic atomic * displacement matrix U, which appears in the structure-factor * term as: * * T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]} * * h = the Miller indices * a* = the reciprocal space cell lengths * * These matrix elements may appear with atomic coordinates * in the ATOM_SITE category, or they may appear in the separate * ATOM_SITE_ANISOTROP category, but they may not appear in both * places. Similarly, anisotropic displacements may appear as * either B's or U's, but not as both. * * The unique elements of the real symmetric matrix are * entered by row. * @return FloatColumn */ public FloatColumn getAnisoU33() { return delegate.getColumn("aniso_U[3][3]", DelegatingFloatColumn::new); } /** * The standard uncertainty (estimated standard deviation) * of _atom_site.aniso_U. * @return FloatColumn */ public FloatColumn getAnisoU33Esd() { return delegate.getColumn("aniso_U[3][3]_esd", DelegatingFloatColumn::new); } /** * The number of hydrogen atoms attached to the atom at this site * excluding any hydrogen atoms for which coordinates (measured or * calculated) are given. * @return IntColumn */ public IntColumn getAttachedHydrogens() { return delegate.getColumn("attached_hydrogens", DelegatingIntColumn::new); } /** * An alternative identifier for _atom_site.label_asym_id that * may be provided by an author in order to match the identification * used in the publication that describes the structure. * @return StrColumn */ public StrColumn getAuthAsymId() { return delegate.getColumn("auth_asym_id", DelegatingStrColumn::new); } /** * An alternative identifier for _atom_site.label_atom_id that * may be provided by an author in order to match the identification * used in the publication that describes the structure. * @return StrColumn */ public StrColumn getAuthAtomId() { return delegate.getColumn("auth_atom_id", DelegatingStrColumn::new); } /** * An alternative identifier for _atom_site.label_comp_id that * may be provided by an author in order to match the identification * used in the publication that describes the structure. * @return StrColumn */ public StrColumn getAuthCompId() { return delegate.getColumn("auth_comp_id", DelegatingStrColumn::new); } /** * An alternative identifier for _atom_site.label_seq_id that * may be provided by an author in order to match the identification * used in the publication that describes the structure. * * Note that this is not necessarily a number, that the values do * not have to be positive, and that the value does not have to * correspond to the value of _atom_site.label_seq_id. The value * of _atom_site.label_seq_id is required to be a sequential list * of positive integers. * * The author may assign values to _atom_site.auth_seq_id in any * desired way. For instance, the values may be used to relate * this structure to a numbering scheme in a homologous structure, * including sequence gaps or insertion codes. Alternatively, a * scheme may be used for a truncated polymer that maintains the * numbering scheme of the full length polymer. In all cases, the * scheme used here must match the scheme used in the publication * that describes the structure. * @return IntColumn */ public IntColumn getAuthSeqId() { return delegate.getColumn("auth_seq_id", DelegatingIntColumn::new); } /** * Equivalent isotropic atomic displacement parameter, B~eq~, * in angstroms squared, calculated as the geometric mean of * the anisotropic atomic displacement parameters. * * B~eq~ = (B~i~ B~j~ B~k~)^1/3^ * * B~n~ = the principal components of the orthogonalized B^ij^ * * The IUCr Commission on Nomenclature recommends against the use * of B for reporting atomic displacement parameters. U, being * directly proportional to B, is preferred. * @return FloatColumn */ public FloatColumn getBEquivGeomMean() { return delegate.getColumn("B_equiv_geom_mean", DelegatingFloatColumn::new); } /** * The standard uncertainty (estimated standard deviation) * of _atom_site.B_equiv_geom_mean. * @return FloatColumn */ public FloatColumn getBEquivGeomMeanEsd() { return delegate.getColumn("B_equiv_geom_mean_esd", DelegatingFloatColumn::new); } /** * Isotropic atomic displacement parameter, or equivalent isotropic * atomic displacement parameter, B~eq~, calculated from the * anisotropic displacement parameters. * * B~eq~ = (1/3) sum~i~[sum~j~(B^ij^ A~i~ A~j~ a*~i~ a*~j~)] * * A = the real space cell lengths * a* = the reciprocal space cell lengths * B^ij^ = 8 pi^2^ U^ij^ * * Ref: Fischer, R. X. & Tillmanns, E. (1988). Acta Cryst. C44, * 775-776. * * The IUCr Commission on Nomenclature recommends against the use * of B for reporting atomic displacement parameters. U, being * directly proportional to B, is preferred. * * Note - * * The particular type of ADP stored in this item is qualified * by item _refine.pdbx_adp_type. * @return FloatColumn */ public FloatColumn getBIsoOrEquiv() { return delegate.getColumn("B_iso_or_equiv", DelegatingFloatColumn::new); } /** * The standard uncertainty (estimated standard deviation) * of _atom_site.B_iso_or_equiv. * @return FloatColumn */ public FloatColumn getBIsoOrEquivEsd() { return delegate.getColumn("B_iso_or_equiv_esd", DelegatingFloatColumn::new); } /** * The _atom_site.id of the atom site to which the * 'geometry-calculated' atom site is attached. * @return StrColumn */ public StrColumn getCalcAttachedAtom() { return delegate.getColumn("calc_attached_atom", DelegatingStrColumn::new); } /** * A standard code to signal whether the site coordinates have been * determined from the intensities or calculated from the geometry * of surrounding sites, or have been assigned dummy values. The * abbreviation 'c' may be used in place of 'calc'. * @return StrColumn */ public StrColumn getCalcFlag() { return delegate.getColumn("calc_flag", DelegatingStrColumn::new); } /** * The x atom-site coordinate in angstroms specified according to * a set of orthogonal Cartesian axes related to the cell axes as * specified by the description given in * _atom_sites.Cartn_transform_axes. * @return FloatColumn */ public FloatColumn getCartnX() { return delegate.getColumn("Cartn_x", DelegatingFloatColumn::new); } /** * The standard uncertainty (estimated standard deviation) * of _atom_site.Cartn_x. * @return FloatColumn */ public FloatColumn getCartnXEsd() { return delegate.getColumn("Cartn_x_esd", DelegatingFloatColumn::new); } /** * The y atom-site coordinate in angstroms specified according to * a set of orthogonal Cartesian axes related to the cell axes as * specified by the description given in * _atom_sites.Cartn_transform_axes. * @return FloatColumn */ public FloatColumn getCartnY() { return delegate.getColumn("Cartn_y", DelegatingFloatColumn::new); } /** * The standard uncertainty (estimated standard deviation) * of _atom_site.Cartn_y. * @return FloatColumn */ public FloatColumn getCartnYEsd() { return delegate.getColumn("Cartn_y_esd", DelegatingFloatColumn::new); } /** * The z atom-site coordinate in angstroms specified according to * a set of orthogonal Cartesian axes related to the cell axes as * specified by the description given in * _atom_sites.Cartn_transform_axes. * @return FloatColumn */ public FloatColumn getCartnZ() { return delegate.getColumn("Cartn_z", DelegatingFloatColumn::new); } /** * The standard uncertainty (estimated standard deviation) * of _atom_site.Cartn_z. * @return FloatColumn */ public FloatColumn getCartnZEsd() { return delegate.getColumn("Cartn_z_esd", DelegatingFloatColumn::new); } /** * This data item is a pointer to _chemical_conn_atom.number in the * CHEMICAL_CONN_ATOM category. * @return IntColumn */ public IntColumn getChemicalConnNumber() { return delegate.getColumn("chemical_conn_number", DelegatingIntColumn::new); } /** * A description of the constraints applied to parameters at this * site during refinement. See also _atom_site.refinement_flags * and _refine.ls_number_constraints. * @return StrColumn */ public StrColumn getConstraints() { return delegate.getColumn("constraints", DelegatingStrColumn::new); } /** * A description of special aspects of this site. See also * _atom_site.refinement_flags. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } /** * A code which identifies a cluster of atoms that show long-range * positional disorder but are locally ordered. Within each such * cluster of atoms, _atom_site.disorder_group is used to identify * the sites that are simultaneously occupied. This field is only * needed if there is more than one cluster of disordered atoms * showing independent local order. * * *** This data item would not in general be used in a * macromolecular data block. *** * @return StrColumn */ public StrColumn getDisorderAssembly() { return delegate.getColumn("disorder_assembly", DelegatingStrColumn::new); } /** * A code which identifies a group of positionally disordered atom * sites that are locally simultaneously occupied. Atoms that are * positionally disordered over two or more sites (e.g. the hydrogen * atoms of a methyl group that exists in two orientations) can * be assigned to two or more groups. Sites belonging to the same * group are simultaneously occupied, but those belonging to * different groups are not. A minus prefix (e.g. '-1') is used to * indicate sites disordered about a special position. * * *** This data item would not in general be used in a * macromolecular data block. *** * @return StrColumn */ public StrColumn getDisorderGroup() { return delegate.getColumn("disorder_group", DelegatingStrColumn::new); } /** * The value of _atom_site.footnote_id must match an ID * specified by _atom_sites_footnote.id in the * ATOM_SITES_FOOTNOTE list. * @return StrColumn */ public StrColumn getFootnoteId() { return delegate.getColumn("footnote_id", DelegatingStrColumn::new); } /** * The x coordinate of the atom-site position specified as a * fraction of _cell.length_a. * @return FloatColumn */ public FloatColumn getFractX() { return delegate.getColumn("fract_x", DelegatingFloatColumn::new); } /** * The standard uncertainty (estimated standard deviation) * of _atom_site.fract_x. * @return FloatColumn */ public FloatColumn getFractXEsd() { return delegate.getColumn("fract_x_esd", DelegatingFloatColumn::new); } /** * The y coordinate of the atom-site position specified as a * fraction of _cell.length_b. * @return FloatColumn */ public FloatColumn getFractY() { return delegate.getColumn("fract_y", DelegatingFloatColumn::new); } /** * The standard uncertainty (estimated standard deviation) * of _atom_site.fract_y. * @return FloatColumn */ public FloatColumn getFractYEsd() { return delegate.getColumn("fract_y_esd", DelegatingFloatColumn::new); } /** * The z coordinate of the atom-site position specified as a * fraction of _cell.length_c. * @return FloatColumn */ public FloatColumn getFractZ() { return delegate.getColumn("fract_z", DelegatingFloatColumn::new); } /** * The standard uncertainty (estimated standard deviation) * of _atom_site.fract_z. * @return FloatColumn */ public FloatColumn getFractZEsd() { return delegate.getColumn("fract_z_esd", DelegatingFloatColumn::new); } /** * The group of atoms to which the atom site belongs. This data * item is provided for compatibility with the original Protein * Data Bank format, and only for that purpose. * @return StrColumn */ public StrColumn getGroupPDB() { return delegate.getColumn("group_PDB", DelegatingStrColumn::new); } /** * The value of _atom_site.id must uniquely identify a record in the * ATOM_SITE list. * * Note that this item need not be a number; it can be any unique * identifier. * * This data item was introduced to provide compatibility between * small-molecule and macromolecular CIFs. In a small-molecule * CIF, _atom_site_label is the identifier for the atom. In a * macromolecular CIF, the atom identifier is the aggregate of * _atom_site.label_alt_id, _atom_site.label_asym_id, * _atom_site.label_atom_id, _atom_site.label_comp_id and * _atom_site.label_seq_id. For the two types of files to be * compatible, a formal identifier for the category had to be * introduced that was independent of the different modes of * identifying the atoms. For compatibility with older CIFs, * _atom_site_label is aliased to _atom_site.id. * * In general, this aggregate identifier does not uniquely * identify an atom site as for non-polymers _atom_site.label_seq_id * is '.'. * @return IntColumn */ public IntColumn getId() { return delegate.getColumn("id", DelegatingIntColumn::new); } /** * A place holder to indicate alternate conformation. The alternate conformation * can be an entire polymer chain, or several residues or * partial residue (several atoms within one residue). If * an atom is provided in more than one position, then a * non-blank alternate location indicator must be used for * each of the atomic positions. * @return StrColumn */ public StrColumn getLabelAltId() { return delegate.getColumn("label_alt_id", DelegatingStrColumn::new); } /** * A component of the identifier for this atom site. * For further details, see the definition of the STRUCT_ASYM * category. * * This data item is a pointer to _struct_asym.id in the * STRUCT_ASYM category. * @return StrColumn */ public StrColumn getLabelAsymId() { return delegate.getColumn("label_asym_id", DelegatingStrColumn::new); } /** * A component of the identifier for this atom site. * * This data item is a pointer to _chem_comp_atom.atom_id in the * CHEM_COMP_ATOM category. * @return StrColumn */ public StrColumn getLabelAtomId() { return delegate.getColumn("label_atom_id", DelegatingStrColumn::new); } /** * A component of the identifier for this atom site. * * This data item is a pointer to _chem_comp.id in the CHEM_COMP * category. * @return StrColumn */ public StrColumn getLabelCompId() { return delegate.getColumn("label_comp_id", DelegatingStrColumn::new); } /** * This data item is a pointer to _entity.id in the ENTITY category. * @return StrColumn */ public StrColumn getLabelEntityId() { return delegate.getColumn("label_entity_id", DelegatingStrColumn::new); } /** * This data item is a pointer to _entity_poly_seq.num in the * ENTITY_POLY_SEQ category. * @return IntColumn */ public IntColumn getLabelSeqId() { return delegate.getColumn("label_seq_id", DelegatingIntColumn::new); } /** * The fraction of the atom type present at this site. * The sum of the occupancies of all the atom types at this site * may not exceed 1.0 unless it is a dummy site. * @return FloatColumn */ public FloatColumn getOccupancy() { return delegate.getColumn("occupancy", DelegatingFloatColumn::new); } /** * The standard uncertainty (estimated standard deviation) * of _atom_site.occupancy. * @return FloatColumn */ public FloatColumn getOccupancyEsd() { return delegate.getColumn("occupancy_esd", DelegatingFloatColumn::new); } /** * A description of restraints applied to specific parameters at * this site during refinement. See also _atom_site.refinement_flags * and _refine.ls_number_restraints. * @return StrColumn */ public StrColumn getRestraints() { return delegate.getColumn("restraints", DelegatingStrColumn::new); } /** * The multiplicity of a site due to the space-group symmetry as is * given in International Tables for Crystallography Vol. A (2002). * @return IntColumn */ public IntColumn getSymmetryMultiplicity() { return delegate.getColumn("symmetry_multiplicity", DelegatingIntColumn::new); } /** * A standard code used to describe the type of atomic displacement * parameters used for the site. * @return StrColumn */ public StrColumn getThermalDisplaceType() { return delegate.getColumn("thermal_displace_type", DelegatingStrColumn::new); } /** * This data item is a pointer to _atom_type.symbol in the * ATOM_TYPE category. * @return StrColumn */ public StrColumn getTypeSymbol() { return delegate.getColumn("type_symbol", DelegatingStrColumn::new); } /** * Equivalent isotropic atomic displacement parameter, U~eq~, * in angstroms squared, calculated as the geometric mean of * the anisotropic atomic displacement parameters. * * U~eq~ = (U~i~ U~j~ U~k~)^1/3^ * * U~n~ = the principal components of the orthogonalized U^ij^ * @return FloatColumn */ public FloatColumn getUEquivGeomMean() { return delegate.getColumn("U_equiv_geom_mean", DelegatingFloatColumn::new); } /** * The standard uncertainty (estimated standard deviation) * of _atom_site.U_equiv_geom_mean. * @return FloatColumn */ public FloatColumn getUEquivGeomMeanEsd() { return delegate.getColumn("U_equiv_geom_mean_esd", DelegatingFloatColumn::new); } /** * Isotropic atomic displacement parameter, or equivalent isotropic * atomic displacement parameter, U~eq~, calculated from * anisotropic atomic displacement parameters. * * U~eq~ = (1/3) sum~i~[sum~j~(U^ij^ A~i~ A~j~ a*~i~ a*~j~)] * * A = the real space cell lengths * a* = the reciprocal space cell lengths * * Ref: Fischer, R. X. & Tillmanns, E. (1988). Acta Cryst. C44, * 775-776. * @return FloatColumn */ public FloatColumn getUIsoOrEquiv() { return delegate.getColumn("U_iso_or_equiv", DelegatingFloatColumn::new); } /** * The standard uncertainty (estimated standard deviation) * of _atom_site.U_iso_or_equiv. * @return FloatColumn */ public FloatColumn getUIsoOrEquivEsd() { return delegate.getColumn("U_iso_or_equiv_esd", DelegatingFloatColumn::new); } /** * The Wyckoff symbol (letter) as listed in the space-group tables * of International Tables for Crystallography, Vol. A (2002). * @return StrColumn */ public StrColumn getWyckoffSymbol() { return delegate.getColumn("Wyckoff_symbol", DelegatingStrColumn::new); } /** * The optional value of _atom_site.pdbx_atom_ambiguity atoms that differ only by stereochemistry but * are not stereospecifically assigned by the experiment. * @return StrColumn */ public StrColumn getPdbxAtomAmbiguity() { return delegate.getColumn("pdbx_atom_ambiguity", DelegatingStrColumn::new); } /** * A standard code used to describe the type of atomic displacement * parameters used for the site. * @return StrColumn */ public StrColumn getAdpType() { return delegate.getColumn("adp_type", DelegatingStrColumn::new); } /** * A concatenated series of single-letter codes which indicate the * refinement restraints or constraints applied to this site. This * item should not be used. It has been replaced by * _atom_site.refinement_flags_posn, *_adp and *_occupancy. It is * retained in this dictionary only to provide compatibility with * old CIFs. * @return StrColumn */ public StrColumn getRefinementFlags() { return delegate.getColumn("refinement_flags", DelegatingStrColumn::new); } /** * A code which indicates the refinement restraints or constraints * applied to the atomic displacement parameters of this site. * @return StrColumn */ public StrColumn getRefinementFlagsAdp() { return delegate.getColumn("refinement_flags_adp", DelegatingStrColumn::new); } /** * A code which indicates that refinement restraints or * constraints were applied to the occupancy of this site. * @return StrColumn */ public StrColumn getRefinementFlagsOccupancy() { return delegate.getColumn("refinement_flags_occupancy", DelegatingStrColumn::new); } /** * A code which indicates the refinement restraints or constraints * applied to the positional coordinates of this site. * @return StrColumn */ public StrColumn getRefinementFlagsPosn() { return delegate.getColumn("refinement_flags_posn", DelegatingStrColumn::new); } /** * Author's alternate location identifier. * @return StrColumn */ public StrColumn getPdbxAuthAltId() { return delegate.getColumn("pdbx_auth_alt_id", DelegatingStrColumn::new); } /** * PDB insertion code. * @return StrColumn */ public StrColumn getPdbxPDBInsCode() { return delegate.getColumn("pdbx_PDB_ins_code", DelegatingStrColumn::new); } /** * PDB model number. * @return IntColumn */ public IntColumn getPdbxPDBModelNum() { return delegate.getColumn("pdbx_PDB_model_num", DelegatingIntColumn::new); } /** * PDB residue number. * @return StrColumn */ public StrColumn getPdbxPDBResidueNo() { return delegate.getColumn("pdbx_PDB_residue_no", DelegatingStrColumn::new); } /** * PDB residue name. * @return StrColumn */ public StrColumn getPdbxPDBResidueName() { return delegate.getColumn("pdbx_PDB_residue_name", DelegatingStrColumn::new); } /** * PDB strand id. * @return StrColumn */ public StrColumn getPdbxPDBStrandId() { return delegate.getColumn("pdbx_PDB_strand_id", DelegatingStrColumn::new); } /** * PDB atom name. * @return StrColumn */ public StrColumn getPdbxPDBAtomName() { return delegate.getColumn("pdbx_PDB_atom_name", DelegatingStrColumn::new); } /** * Author's atom name. * @return StrColumn */ public StrColumn getPdbxAuthAtomName() { return delegate.getColumn("pdbx_auth_atom_name", DelegatingStrColumn::new); } /** * The net integer charge assigned to this atom. This is the * formal charge assignment normally found in chemical diagrams. * @return IntColumn */ public IntColumn getPdbxFormalCharge() { return delegate.getColumn("pdbx_formal_charge", DelegatingIntColumn::new); } /** * Author's residue name. * @return StrColumn */ public StrColumn getPdbxAuthCompId() { return delegate.getColumn("pdbx_auth_comp_id", DelegatingStrColumn::new); } /** * Author's strand id. * @return StrColumn */ public StrColumn getPdbxAuthAsymId() { return delegate.getColumn("pdbx_auth_asym_id", DelegatingStrColumn::new); } /** * Author's sequence identifier. * @return StrColumn */ public StrColumn getPdbxAuthSeqId() { return delegate.getColumn("pdbx_auth_seq_id", DelegatingStrColumn::new); } /** * The TLS group to which the atom position is assigned. * * The TLS group is defined in category pdbx_refine_tls. * This item is a reference to _pdbx_refine_tls.id. * @return StrColumn */ public StrColumn getPdbxTlsGroupId() { return delegate.getColumn("pdbx_tls_group_id", DelegatingStrColumn::new); } /** * The NCS domain to which the atom position is assigned. * * The NCS group is defined in category struct_ncs_dom. * This item is a reference to _struct_ncs_dom.id. * @return StrColumn */ public StrColumn getPdbxNcsDomId() { return delegate.getColumn("pdbx_ncs_dom_id", DelegatingStrColumn::new); } /** * The value of _atom_site.pdbx_struct_group_id identifies the group or groups * assigned to this atom. This is a reference to the identifier for * group definition in category PDBX_STRUCT_GROUP_LIST. * * Multiple groups identifiers are encoded as a comma separated list. * @return StrColumn */ public StrColumn getPdbxStructGroupId() { return delegate.getColumn("pdbx_struct_group_id", DelegatingStrColumn::new); } /** * The ATOM group code used by the NDB. * @return StrColumn */ public StrColumn getPdbxGroupNDB() { return delegate.getColumn("pdbx_group_NDB", DelegatingStrColumn::new); } /** * The ATOM group code used by the NDB. * @return StrColumn */ public StrColumn getPdbxAtomGroup() { return delegate.getColumn("pdbx_atom_group", DelegatingStrColumn::new); } /** * Sequential residue number used by NDB. * @return StrColumn */ public StrColumn getPdbxLabelSeqNum() { return delegate.getColumn("pdbx_label_seq_num", DelegatingStrColumn::new); } /** * Will identify with a 'Y' that this strand got generated. * @return StrColumn */ public StrColumn getPdbxNotInAsym() { return delegate.getColumn("pdbx_not_in_asym", DelegatingStrColumn::new); } /** * This data item is an ordinal which identifies distinct chemical components in the atom_site category, both * polymeric and non-polymeric. * @return IntColumn */ public IntColumn getPdbxLabelIndex() { return delegate.getColumn("pdbx_label_index", DelegatingIntColumn::new); } /** * The name of additional external databases with residue level mapping. * @return StrColumn */ public StrColumn getPdbxSiftsXrefDbName() { return delegate.getColumn("pdbx_sifts_xref_db_name", DelegatingStrColumn::new); } /** * The accession code related to the additional external database entry. * @return StrColumn */ public StrColumn getPdbxSiftsXrefDbAcc() { return delegate.getColumn("pdbx_sifts_xref_db_acc", DelegatingStrColumn::new); } /** * The sequence position of the external database entry that corresponds * to the residue mapping defined by the SIFTS process. * @return StrColumn */ public StrColumn getPdbxSiftsXrefDbNum() { return delegate.getColumn("pdbx_sifts_xref_db_num", DelegatingStrColumn::new); } /** * Describes the residue type of the given UniProt match * @return StrColumn */ public StrColumn getPdbxSiftsXrefDbRes() { return delegate.getColumn("pdbx_sifts_xref_db_res", DelegatingStrColumn::new); } /** * The model id corresponding to the atom site. * This data item is a pointer to _ihm_model_list.model_id * in the IHM_MODEL_LIST category. * @return IntColumn */ public IntColumn getIhmModelId() { return delegate.getColumn("ihm_model_id", DelegatingIntColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/AtomSiteAnisotrop.java000066400000000000000000000557301476632315300321200ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the ATOM_SITE_ANISOTROP category record details * about anisotropic displacement parameters. * If the ATOM_SITE_ANISOTROP category is used for storing these * data, the corresponding ATOM_SITE data items are not used. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class AtomSiteAnisotrop extends DelegatingCategory { public AtomSiteAnisotrop(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "B[1][1]": return getB11(); case "B[1][1]_esd": return getB11Esd(); case "B[1][2]": return getB12(); case "B[1][2]_esd": return getB12Esd(); case "B[1][3]": return getB13(); case "B[1][3]_esd": return getB13Esd(); case "B[2][2]": return getB22(); case "B[2][2]_esd": return getB22Esd(); case "B[2][3]": return getB23(); case "B[2][3]_esd": return getB23Esd(); case "B[3][3]": return getB33(); case "B[3][3]_esd": return getB33Esd(); case "ratio": return getRatio(); case "id": return getId(); case "type_symbol": return getTypeSymbol(); case "U[1][1]": return getU11(); case "U[1][1]_esd": return getU11Esd(); case "U[1][2]": return getU12(); case "U[1][2]_esd": return getU12Esd(); case "U[1][3]": return getU13(); case "U[1][3]_esd": return getU13Esd(); case "U[2][2]": return getU22(); case "U[2][2]_esd": return getU22Esd(); case "U[2][3]": return getU23(); case "U[2][3]_esd": return getU23Esd(); case "U[3][3]": return getU33(); case "U[3][3]_esd": return getU33Esd(); case "pdbx_auth_seq_id": return getPdbxAuthSeqId(); case "pdbx_auth_alt_id": return getPdbxAuthAltId(); case "pdbx_auth_asym_id": return getPdbxAuthAsymId(); case "pdbx_auth_atom_id": return getPdbxAuthAtomId(); case "pdbx_auth_comp_id": return getPdbxAuthCompId(); case "pdbx_label_seq_id": return getPdbxLabelSeqId(); case "pdbx_label_alt_id": return getPdbxLabelAltId(); case "pdbx_label_asym_id": return getPdbxLabelAsymId(); case "pdbx_label_atom_id": return getPdbxLabelAtomId(); case "pdbx_label_comp_id": return getPdbxLabelCompId(); case "pdbx_PDB_ins_code": return getPdbxPDBInsCode(); case "pdbx_PDB_model_num": return getPdbxPDBModelNum(); case "pdbx_not_in_asym": return getPdbxNotInAsym(); case "pdbx_PDB_residue_no": return getPdbxPDBResidueNo(); case "pdbx_PDB_residue_name": return getPdbxPDBResidueName(); case "pdbx_PDB_strand_id": return getPdbxPDBStrandId(); case "pdbx_PDB_atom_name": return getPdbxPDBAtomName(); case "pdbx_auth_atom_name": return getPdbxAuthAtomName(); case "pdbx_label_ins_code": return getPdbxLabelInsCode(); default: return new DelegatingColumn(column); } } /** * The elements of the anisotropic atomic displacement * matrix B, which appears in the structure-factor term as: * * T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]} * * h = the Miller indices * a* = the reciprocal space cell lengths * * These matrix elements may appear with atomic coordinates * in the ATOM_SITE category, or they may appear in the separate * ATOM_SITE_ANISOTROP category, but they may not appear in both * places. Similarly, anisotropic displacements may appear as * either B's or U's, but not as both. * * The unique elements of the real symmetric matrix are * entered by row. * * The IUCr Commission on Nomenclature recommends against the use * of B for reporting atomic displacement parameters. U, being * directly proportional to B, is preferred. * @return FloatColumn */ public FloatColumn getB11() { return delegate.getColumn("B[1][1]", DelegatingFloatColumn::new); } /** * The standard uncertainty (estimated standard deviation) * of _atom_site_anisotrop.B. * @return FloatColumn */ public FloatColumn getB11Esd() { return delegate.getColumn("B[1][1]_esd", DelegatingFloatColumn::new); } /** * The elements of the anisotropic atomic displacement * matrix B, which appears in the structure-factor term as: * * T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]} * * h = the Miller indices * a* = the reciprocal space cell lengths * * These matrix elements may appear with atomic coordinates * in the ATOM_SITE category, or they may appear in the separate * ATOM_SITE_ANISOTROP category, but they may not appear in both * places. Similarly, anisotropic displacements may appear as * either B's or U's, but not as both. * * The unique elements of the real symmetric matrix are * entered by row. * * The IUCr Commission on Nomenclature recommends against the use * of B for reporting atomic displacement parameters. U, being * directly proportional to B, is preferred. * @return FloatColumn */ public FloatColumn getB12() { return delegate.getColumn("B[1][2]", DelegatingFloatColumn::new); } /** * The standard uncertainty (estimated standard deviation) * of _atom_site_anisotrop.B. * @return FloatColumn */ public FloatColumn getB12Esd() { return delegate.getColumn("B[1][2]_esd", DelegatingFloatColumn::new); } /** * The elements of the anisotropic atomic displacement * matrix B, which appears in the structure-factor term as: * * T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]} * * h = the Miller indices * a* = the reciprocal space cell lengths * * These matrix elements may appear with atomic coordinates * in the ATOM_SITE category, or they may appear in the separate * ATOM_SITE_ANISOTROP category, but they may not appear in both * places. Similarly, anisotropic displacements may appear as * either B's or U's, but not as both. * * The unique elements of the real symmetric matrix are * entered by row. * * The IUCr Commission on Nomenclature recommends against the use * of B for reporting atomic displacement parameters. U, being * directly proportional to B, is preferred. * @return FloatColumn */ public FloatColumn getB13() { return delegate.getColumn("B[1][3]", DelegatingFloatColumn::new); } /** * The standard uncertainty (estimated standard deviation) * of _atom_site_anisotrop.B. * @return FloatColumn */ public FloatColumn getB13Esd() { return delegate.getColumn("B[1][3]_esd", DelegatingFloatColumn::new); } /** * The elements of the anisotropic atomic displacement * matrix B, which appears in the structure-factor term as: * * T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]} * * h = the Miller indices * a* = the reciprocal space cell lengths * * These matrix elements may appear with atomic coordinates * in the ATOM_SITE category, or they may appear in the separate * ATOM_SITE_ANISOTROP category, but they may not appear in both * places. Similarly, anisotropic displacements may appear as * either B's or U's, but not as both. * * The unique elements of the real symmetric matrix are * entered by row. * * The IUCr Commission on Nomenclature recommends against the use * of B for reporting atomic displacement parameters. U, being * directly proportional to B, is preferred. * @return FloatColumn */ public FloatColumn getB22() { return delegate.getColumn("B[2][2]", DelegatingFloatColumn::new); } /** * The standard uncertainty (estimated standard deviation) * of _atom_site_anisotrop.B. * @return FloatColumn */ public FloatColumn getB22Esd() { return delegate.getColumn("B[2][2]_esd", DelegatingFloatColumn::new); } /** * The elements of the anisotropic atomic displacement * matrix B, which appears in the structure-factor term as: * * T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]} * * h = the Miller indices * a* = the reciprocal space cell lengths * * These matrix elements may appear with atomic coordinates * in the ATOM_SITE category, or they may appear in the separate * ATOM_SITE_ANISOTROP category, but they may not appear in both * places. Similarly, anisotropic displacements may appear as * either B's or U's, but not as both. * * The unique elements of the real symmetric matrix are * entered by row. * * The IUCr Commission on Nomenclature recommends against the use * of B for reporting atomic displacement parameters. U, being * directly proportional to B, is preferred. * @return FloatColumn */ public FloatColumn getB23() { return delegate.getColumn("B[2][3]", DelegatingFloatColumn::new); } /** * The standard uncertainty (estimated standard deviation) * of _atom_site_anisotrop.B. * @return FloatColumn */ public FloatColumn getB23Esd() { return delegate.getColumn("B[2][3]_esd", DelegatingFloatColumn::new); } /** * The elements of the anisotropic atomic displacement * matrix B, which appears in the structure-factor term as: * * T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]} * * h = the Miller indices * a* = the reciprocal space cell lengths * * These matrix elements may appear with atomic coordinates * in the ATOM_SITE category, or they may appear in the separate * ATOM_SITE_ANISOTROP category, but they may not appear in both * places. Similarly, anisotropic displacements may appear as * either B's or U's, but not as both. * * The unique elements of the real symmetric matrix are * entered by row. * * The IUCr Commission on Nomenclature recommends against the use * of B for reporting atomic displacement parameters. U, being * directly proportional to B, is preferred. * @return FloatColumn */ public FloatColumn getB33() { return delegate.getColumn("B[3][3]", DelegatingFloatColumn::new); } /** * The standard uncertainty (estimated standard deviation) * of _atom_site_anisotrop.B. * @return FloatColumn */ public FloatColumn getB33Esd() { return delegate.getColumn("B[3][3]_esd", DelegatingFloatColumn::new); } /** * Ratio of the maximum to minimum principal axes of * displacement (thermal) ellipsoids. * @return FloatColumn */ public FloatColumn getRatio() { return delegate.getColumn("ratio", DelegatingFloatColumn::new); } /** * This data item is a pointer to _atom_site.id in the ATOM_SITE * category. * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * This data item is a pointer to _atom_type.symbol in the * ATOM_TYPE category. * @return StrColumn */ public StrColumn getTypeSymbol() { return delegate.getColumn("type_symbol", DelegatingStrColumn::new); } /** * The elements of the standard anisotropic atomic * displacement matrix U, which appears in the structure-factor * term as: * * T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]} * * h = the Miller indices * a* = the reciprocal space cell lengths * * These matrix elements may appear with atomic coordinates * in the ATOM_SITE category, or they may appear in the separate * ATOM_SITE_ANISOTROP category, but they may not appear in both * places. Similarly, anisotropic displacements may appear as * either B's or U's, but not as both. * * The unique elements of the real symmetric matrix are * entered by row. * @return FloatColumn */ public FloatColumn getU11() { return delegate.getColumn("U[1][1]", DelegatingFloatColumn::new); } /** * The standard uncertainty (estimated standard deviation) * of _atom_site_anisotrop.U. * @return FloatColumn */ public FloatColumn getU11Esd() { return delegate.getColumn("U[1][1]_esd", DelegatingFloatColumn::new); } /** * The elements of the standard anisotropic atomic * displacement matrix U, which appears in the structure-factor * term as: * * T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]} * * h = the Miller indices * a* = the reciprocal space cell lengths * * These matrix elements may appear with atomic coordinates * in the ATOM_SITE category, or they may appear in the separate * ATOM_SITE_ANISOTROP category, but they may not appear in both * places. Similarly, anisotropic displacements may appear as * either B's or U's, but not as both. * * The unique elements of the real symmetric matrix are * entered by row. * @return FloatColumn */ public FloatColumn getU12() { return delegate.getColumn("U[1][2]", DelegatingFloatColumn::new); } /** * The standard uncertainty (estimated standard deviation) * of _atom_site_anisotrop.U. * @return FloatColumn */ public FloatColumn getU12Esd() { return delegate.getColumn("U[1][2]_esd", DelegatingFloatColumn::new); } /** * The elements of the standard anisotropic atomic * displacement matrix U, which appears in the structure-factor * term as: * * T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]} * * h = the Miller indices * a* = the reciprocal space cell lengths * * These matrix elements may appear with atomic coordinates * in the ATOM_SITE category, or they may appear in the separate * ATOM_SITE_ANISOTROP category, but they may not appear in both * places. Similarly, anisotropic displacements may appear as * either B's or U's, but not as both. * * The unique elements of the real symmetric matrix are * entered by row. * @return FloatColumn */ public FloatColumn getU13() { return delegate.getColumn("U[1][3]", DelegatingFloatColumn::new); } /** * The standard uncertainty (estimated standard deviation) * of _atom_site_anisotrop.U. * @return FloatColumn */ public FloatColumn getU13Esd() { return delegate.getColumn("U[1][3]_esd", DelegatingFloatColumn::new); } /** * The elements of the standard anisotropic atomic * displacement matrix U, which appears in the structure-factor * term as: * * T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]} * * h = the Miller indices * a* = the reciprocal space cell lengths * * These matrix elements may appear with atomic coordinates * in the ATOM_SITE category, or they may appear in the separate * ATOM_SITE_ANISOTROP category, but they may not appear in both * places. Similarly, anisotropic displacements may appear as * either B's or U's, but not as both. * * The unique elements of the real symmetric matrix are * entered by row. * @return FloatColumn */ public FloatColumn getU22() { return delegate.getColumn("U[2][2]", DelegatingFloatColumn::new); } /** * The standard uncertainty (estimated standard deviation) * of _atom_site_anisotrop.U. * @return FloatColumn */ public FloatColumn getU22Esd() { return delegate.getColumn("U[2][2]_esd", DelegatingFloatColumn::new); } /** * The elements of the standard anisotropic atomic * displacement matrix U, which appears in the structure-factor * term as: * * T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]} * * h = the Miller indices * a* = the reciprocal space cell lengths * * These matrix elements may appear with atomic coordinates * in the ATOM_SITE category, or they may appear in the separate * ATOM_SITE_ANISOTROP category, but they may not appear in both * places. Similarly, anisotropic displacements may appear as * either B's or U's, but not as both. * * The unique elements of the real symmetric matrix are * entered by row. * @return FloatColumn */ public FloatColumn getU23() { return delegate.getColumn("U[2][3]", DelegatingFloatColumn::new); } /** * The standard uncertainty (estimated standard deviation) * of _atom_site_anisotrop.U. * @return FloatColumn */ public FloatColumn getU23Esd() { return delegate.getColumn("U[2][3]_esd", DelegatingFloatColumn::new); } /** * The elements of the standard anisotropic atomic * displacement matrix U, which appears in the structure-factor * term as: * * T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]} * * h = the Miller indices * a* = the reciprocal space cell lengths * * These matrix elements may appear with atomic coordinates * in the ATOM_SITE category, or they may appear in the separate * ATOM_SITE_ANISOTROP category, but they may not appear in both * places. Similarly, anisotropic displacements may appear as * either B's or U's, but not as both. * * The unique elements of the real symmetric matrix are * entered by row. * @return FloatColumn */ public FloatColumn getU33() { return delegate.getColumn("U[3][3]", DelegatingFloatColumn::new); } /** * The standard uncertainty (estimated standard deviation) * of _atom_site_anisotrop.U. * @return FloatColumn */ public FloatColumn getU33Esd() { return delegate.getColumn("U[3][3]_esd", DelegatingFloatColumn::new); } /** * Pointer to _atom_site.auth_seq_id * @return StrColumn */ public StrColumn getPdbxAuthSeqId() { return delegate.getColumn("pdbx_auth_seq_id", DelegatingStrColumn::new); } /** * Pointer to _atom_site.pdbx_auth_alt_id. * @return StrColumn */ public StrColumn getPdbxAuthAltId() { return delegate.getColumn("pdbx_auth_alt_id", DelegatingStrColumn::new); } /** * Pointer to _atom_site.auth_asym_id * @return StrColumn */ public StrColumn getPdbxAuthAsymId() { return delegate.getColumn("pdbx_auth_asym_id", DelegatingStrColumn::new); } /** * Pointer to _atom_site.auth_atom_id * @return StrColumn */ public StrColumn getPdbxAuthAtomId() { return delegate.getColumn("pdbx_auth_atom_id", DelegatingStrColumn::new); } /** * Pointer to _atom_site.auth_comp_id * @return StrColumn */ public StrColumn getPdbxAuthCompId() { return delegate.getColumn("pdbx_auth_comp_id", DelegatingStrColumn::new); } /** * Pointer to _atom_site.label_seq_id * @return IntColumn */ public IntColumn getPdbxLabelSeqId() { return delegate.getColumn("pdbx_label_seq_id", DelegatingIntColumn::new); } /** * Pointer to _atom_site.label_alt_id. * @return StrColumn */ public StrColumn getPdbxLabelAltId() { return delegate.getColumn("pdbx_label_alt_id", DelegatingStrColumn::new); } /** * Pointer to _atom_site.label_asym_id * @return StrColumn */ public StrColumn getPdbxLabelAsymId() { return delegate.getColumn("pdbx_label_asym_id", DelegatingStrColumn::new); } /** * Pointer to _atom_site.label_atom_id * @return StrColumn */ public StrColumn getPdbxLabelAtomId() { return delegate.getColumn("pdbx_label_atom_id", DelegatingStrColumn::new); } /** * Pointer to _atom_site.label_comp_id * @return StrColumn */ public StrColumn getPdbxLabelCompId() { return delegate.getColumn("pdbx_label_comp_id", DelegatingStrColumn::new); } /** * Pointer to _atom_site.pdbx_PDB_ins_code * @return StrColumn */ public StrColumn getPdbxPDBInsCode() { return delegate.getColumn("pdbx_PDB_ins_code", DelegatingStrColumn::new); } /** * Pointer to _atom_site.pdbx_PDB_model_num * @return IntColumn */ public IntColumn getPdbxPDBModelNum() { return delegate.getColumn("pdbx_PDB_model_num", DelegatingIntColumn::new); } /** * Will identify with a 'Y' that this strand got generated. * @return StrColumn */ public StrColumn getPdbxNotInAsym() { return delegate.getColumn("pdbx_not_in_asym", DelegatingStrColumn::new); } /** * PDB residue number. * @return StrColumn */ public StrColumn getPdbxPDBResidueNo() { return delegate.getColumn("pdbx_PDB_residue_no", DelegatingStrColumn::new); } /** * PDB residue name. * @return StrColumn */ public StrColumn getPdbxPDBResidueName() { return delegate.getColumn("pdbx_PDB_residue_name", DelegatingStrColumn::new); } /** * PDB strand id. * @return StrColumn */ public StrColumn getPdbxPDBStrandId() { return delegate.getColumn("pdbx_PDB_strand_id", DelegatingStrColumn::new); } /** * PDB atom name. * @return StrColumn */ public StrColumn getPdbxPDBAtomName() { return delegate.getColumn("pdbx_PDB_atom_name", DelegatingStrColumn::new); } /** * Author's atom name. * @return StrColumn */ public StrColumn getPdbxAuthAtomName() { return delegate.getColumn("pdbx_auth_atom_name", DelegatingStrColumn::new); } /** * NDB INSERTION CODE * @return StrColumn */ public StrColumn getPdbxLabelInsCode() { return delegate.getColumn("pdbx_label_ins_code", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/AtomSites.java000066400000000000000000000545561476632315300304110ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the ATOM_SITES category record details about * the crystallographic cell and cell transformations, which are * common to all atom sites. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class AtomSites extends DelegatingCategory { public AtomSites(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "entry_id": return getEntryId(); case "Cartn_transf_matrix[1][1]": return getCartnTransfMatrix11(); case "Cartn_transf_matrix[1][2]": return getCartnTransfMatrix12(); case "Cartn_transf_matrix[1][3]": return getCartnTransfMatrix13(); case "Cartn_transf_matrix[2][1]": return getCartnTransfMatrix21(); case "Cartn_transf_matrix[2][2]": return getCartnTransfMatrix22(); case "Cartn_transf_matrix[2][3]": return getCartnTransfMatrix23(); case "Cartn_transf_matrix[3][1]": return getCartnTransfMatrix31(); case "Cartn_transf_matrix[3][2]": return getCartnTransfMatrix32(); case "Cartn_transf_matrix[3][3]": return getCartnTransfMatrix33(); case "Cartn_transf_vector[1]": return getCartnTransfVector1(); case "Cartn_transf_vector[2]": return getCartnTransfVector2(); case "Cartn_transf_vector[3]": return getCartnTransfVector3(); case "Cartn_transform_axes": return getCartnTransformAxes(); case "fract_transf_matrix[1][1]": return getFractTransfMatrix11(); case "fract_transf_matrix[1][2]": return getFractTransfMatrix12(); case "fract_transf_matrix[1][3]": return getFractTransfMatrix13(); case "fract_transf_matrix[2][1]": return getFractTransfMatrix21(); case "fract_transf_matrix[2][2]": return getFractTransfMatrix22(); case "fract_transf_matrix[2][3]": return getFractTransfMatrix23(); case "fract_transf_matrix[3][1]": return getFractTransfMatrix31(); case "fract_transf_matrix[3][2]": return getFractTransfMatrix32(); case "fract_transf_matrix[3][3]": return getFractTransfMatrix33(); case "fract_transf_vector[1]": return getFractTransfVector1(); case "fract_transf_vector[2]": return getFractTransfVector2(); case "fract_transf_vector[3]": return getFractTransfVector3(); case "solution_primary": return getSolutionPrimary(); case "solution_secondary": return getSolutionSecondary(); case "solution_hydrogens": return getSolutionHydrogens(); case "special_details": return getSpecialDetails(); default: return new DelegatingColumn(column); } } /** * This data item is a pointer to _entry.id in the ENTRY category. * @return StrColumn */ public StrColumn getEntryId() { return delegate.getColumn("entry_id", DelegatingStrColumn::new); } /** * The elements of the 3x3 matrix used to transform * fractional coordinates in the ATOM_SITE category to Cartesian * coordinates in the same category. The axial alignments of this * transformation are described in _atom_sites.Cartn_transform_axes. * The 3x1 translation is defined in * _atom_sites.Cartn_transf_vector[]. * * |x'| |11 12 13| |x| |1| * |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2| * |z'| |31 32 33| |z| |3| * @return FloatColumn */ public FloatColumn getCartnTransfMatrix11() { return delegate.getColumn("Cartn_transf_matrix[1][1]", DelegatingFloatColumn::new); } /** * The elements of the 3x3 matrix used to transform * fractional coordinates in the ATOM_SITE category to Cartesian * coordinates in the same category. The axial alignments of this * transformation are described in _atom_sites.Cartn_transform_axes. * The 3x1 translation is defined in * _atom_sites.Cartn_transf_vector[]. * * |x'| |11 12 13| |x| |1| * |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2| * |z'| |31 32 33| |z| |3| * @return FloatColumn */ public FloatColumn getCartnTransfMatrix12() { return delegate.getColumn("Cartn_transf_matrix[1][2]", DelegatingFloatColumn::new); } /** * The elements of the 3x3 matrix used to transform * fractional coordinates in the ATOM_SITE category to Cartesian * coordinates in the same category. The axial alignments of this * transformation are described in _atom_sites.Cartn_transform_axes. * The 3x1 translation is defined in * _atom_sites.Cartn_transf_vector[]. * * |x'| |11 12 13| |x| |1| * |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2| * |z'| |31 32 33| |z| |3| * @return FloatColumn */ public FloatColumn getCartnTransfMatrix13() { return delegate.getColumn("Cartn_transf_matrix[1][3]", DelegatingFloatColumn::new); } /** * The elements of the 3x3 matrix used to transform * fractional coordinates in the ATOM_SITE category to Cartesian * coordinates in the same category. The axial alignments of this * transformation are described in _atom_sites.Cartn_transform_axes. * The 3x1 translation is defined in * _atom_sites.Cartn_transf_vector[]. * * |x'| |11 12 13| |x| |1| * |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2| * |z'| |31 32 33| |z| |3| * @return FloatColumn */ public FloatColumn getCartnTransfMatrix21() { return delegate.getColumn("Cartn_transf_matrix[2][1]", DelegatingFloatColumn::new); } /** * The elements of the 3x3 matrix used to transform * fractional coordinates in the ATOM_SITE category to Cartesian * coordinates in the same category. The axial alignments of this * transformation are described in _atom_sites.Cartn_transform_axes. * The 3x1 translation is defined in * _atom_sites.Cartn_transf_vector[]. * * |x'| |11 12 13| |x| |1| * |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2| * |z'| |31 32 33| |z| |3| * @return FloatColumn */ public FloatColumn getCartnTransfMatrix22() { return delegate.getColumn("Cartn_transf_matrix[2][2]", DelegatingFloatColumn::new); } /** * The elements of the 3x3 matrix used to transform * fractional coordinates in the ATOM_SITE category to Cartesian * coordinates in the same category. The axial alignments of this * transformation are described in _atom_sites.Cartn_transform_axes. * The 3x1 translation is defined in * _atom_sites.Cartn_transf_vector[]. * * |x'| |11 12 13| |x| |1| * |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2| * |z'| |31 32 33| |z| |3| * @return FloatColumn */ public FloatColumn getCartnTransfMatrix23() { return delegate.getColumn("Cartn_transf_matrix[2][3]", DelegatingFloatColumn::new); } /** * The elements of the 3x3 matrix used to transform * fractional coordinates in the ATOM_SITE category to Cartesian * coordinates in the same category. The axial alignments of this * transformation are described in _atom_sites.Cartn_transform_axes. * The 3x1 translation is defined in * _atom_sites.Cartn_transf_vector[]. * * |x'| |11 12 13| |x| |1| * |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2| * |z'| |31 32 33| |z| |3| * @return FloatColumn */ public FloatColumn getCartnTransfMatrix31() { return delegate.getColumn("Cartn_transf_matrix[3][1]", DelegatingFloatColumn::new); } /** * The elements of the 3x3 matrix used to transform * fractional coordinates in the ATOM_SITE category to Cartesian * coordinates in the same category. The axial alignments of this * transformation are described in _atom_sites.Cartn_transform_axes. * The 3x1 translation is defined in * _atom_sites.Cartn_transf_vector[]. * * |x'| |11 12 13| |x| |1| * |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2| * |z'| |31 32 33| |z| |3| * @return FloatColumn */ public FloatColumn getCartnTransfMatrix32() { return delegate.getColumn("Cartn_transf_matrix[3][2]", DelegatingFloatColumn::new); } /** * The elements of the 3x3 matrix used to transform * fractional coordinates in the ATOM_SITE category to Cartesian * coordinates in the same category. The axial alignments of this * transformation are described in _atom_sites.Cartn_transform_axes. * The 3x1 translation is defined in * _atom_sites.Cartn_transf_vector[]. * * |x'| |11 12 13| |x| |1| * |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2| * |z'| |31 32 33| |z| |3| * @return FloatColumn */ public FloatColumn getCartnTransfMatrix33() { return delegate.getColumn("Cartn_transf_matrix[3][3]", DelegatingFloatColumn::new); } /** * The elements of the three-element vector used to transform * fractional coordinates in the ATOM_SITE category to Cartesian * coordinates in the same category. The axial alignments of this * transformation are described in _atom_sites.Cartn_transform_axes. * The rotation matrix is defined in * _atom_sites.Cartn_transf_matrix[][]. * * |x'| |11 12 13| |x| |1| * |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2| * |z'| |31 32 33| |z| |3| * @return FloatColumn */ public FloatColumn getCartnTransfVector1() { return delegate.getColumn("Cartn_transf_vector[1]", DelegatingFloatColumn::new); } /** * The elements of the three-element vector used to transform * fractional coordinates in the ATOM_SITE category to Cartesian * coordinates in the same category. The axial alignments of this * transformation are described in _atom_sites.Cartn_transform_axes. * The rotation matrix is defined in * _atom_sites.Cartn_transf_matrix[][]. * * |x'| |11 12 13| |x| |1| * |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2| * |z'| |31 32 33| |z| |3| * @return FloatColumn */ public FloatColumn getCartnTransfVector2() { return delegate.getColumn("Cartn_transf_vector[2]", DelegatingFloatColumn::new); } /** * The elements of the three-element vector used to transform * fractional coordinates in the ATOM_SITE category to Cartesian * coordinates in the same category. The axial alignments of this * transformation are described in _atom_sites.Cartn_transform_axes. * The rotation matrix is defined in * _atom_sites.Cartn_transf_matrix[][]. * * |x'| |11 12 13| |x| |1| * |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2| * |z'| |31 32 33| |z| |3| * @return FloatColumn */ public FloatColumn getCartnTransfVector3() { return delegate.getColumn("Cartn_transf_vector[3]", DelegatingFloatColumn::new); } /** * A description of the relative alignment of the crystal cell * axes to the Cartesian orthogonal axes as applied in the * transformation matrix _atom_sites.Cartn_transf_matrix[][]. * @return StrColumn */ public StrColumn getCartnTransformAxes() { return delegate.getColumn("Cartn_transform_axes", DelegatingStrColumn::new); } /** * The elements of the 3x3 matrix used to transform Cartesian * coordinates in the ATOM_SITE category to fractional coordinates * in the same category. The axial alignments of this * transformation are described in _atom_sites.Cartn_transform_axes. * The 3x1 translation is defined in * _atom_sites.fract_transf_vector[]. * * |x'| |11 12 13| |x| |1| * |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2| * |z'| |31 32 33| |z| |3| * @return FloatColumn */ public FloatColumn getFractTransfMatrix11() { return delegate.getColumn("fract_transf_matrix[1][1]", DelegatingFloatColumn::new); } /** * The elements of the 3x3 matrix used to transform Cartesian * coordinates in the ATOM_SITE category to fractional coordinates * in the same category. The axial alignments of this * transformation are described in _atom_sites.Cartn_transform_axes. * The 3x1 translation is defined in * _atom_sites.fract_transf_vector[]. * * |x'| |11 12 13| |x| |1| * |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2| * |z'| |31 32 33| |z| |3| * @return FloatColumn */ public FloatColumn getFractTransfMatrix12() { return delegate.getColumn("fract_transf_matrix[1][2]", DelegatingFloatColumn::new); } /** * The elements of the 3x3 matrix used to transform Cartesian * coordinates in the ATOM_SITE category to fractional coordinates * in the same category. The axial alignments of this * transformation are described in _atom_sites.Cartn_transform_axes. * The 3x1 translation is defined in * _atom_sites.fract_transf_vector[]. * * |x'| |11 12 13| |x| |1| * |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2| * |z'| |31 32 33| |z| |3| * @return FloatColumn */ public FloatColumn getFractTransfMatrix13() { return delegate.getColumn("fract_transf_matrix[1][3]", DelegatingFloatColumn::new); } /** * The elements of the 3x3 matrix used to transform Cartesian * coordinates in the ATOM_SITE category to fractional coordinates * in the same category. The axial alignments of this * transformation are described in _atom_sites.Cartn_transform_axes. * The 3x1 translation is defined in * _atom_sites.fract_transf_vector[]. * * |x'| |11 12 13| |x| |1| * |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2| * |z'| |31 32 33| |z| |3| * @return FloatColumn */ public FloatColumn getFractTransfMatrix21() { return delegate.getColumn("fract_transf_matrix[2][1]", DelegatingFloatColumn::new); } /** * The elements of the 3x3 matrix used to transform Cartesian * coordinates in the ATOM_SITE category to fractional coordinates * in the same category. The axial alignments of this * transformation are described in _atom_sites.Cartn_transform_axes. * The 3x1 translation is defined in * _atom_sites.fract_transf_vector[]. * * |x'| |11 12 13| |x| |1| * |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2| * |z'| |31 32 33| |z| |3| * @return FloatColumn */ public FloatColumn getFractTransfMatrix22() { return delegate.getColumn("fract_transf_matrix[2][2]", DelegatingFloatColumn::new); } /** * The elements of the 3x3 matrix used to transform Cartesian * coordinates in the ATOM_SITE category to fractional coordinates * in the same category. The axial alignments of this * transformation are described in _atom_sites.Cartn_transform_axes. * The 3x1 translation is defined in * _atom_sites.fract_transf_vector[]. * * |x'| |11 12 13| |x| |1| * |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2| * |z'| |31 32 33| |z| |3| * @return FloatColumn */ public FloatColumn getFractTransfMatrix23() { return delegate.getColumn("fract_transf_matrix[2][3]", DelegatingFloatColumn::new); } /** * The elements of the 3x3 matrix used to transform Cartesian * coordinates in the ATOM_SITE category to fractional coordinates * in the same category. The axial alignments of this * transformation are described in _atom_sites.Cartn_transform_axes. * The 3x1 translation is defined in * _atom_sites.fract_transf_vector[]. * * |x'| |11 12 13| |x| |1| * |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2| * |z'| |31 32 33| |z| |3| * @return FloatColumn */ public FloatColumn getFractTransfMatrix31() { return delegate.getColumn("fract_transf_matrix[3][1]", DelegatingFloatColumn::new); } /** * The elements of the 3x3 matrix used to transform Cartesian * coordinates in the ATOM_SITE category to fractional coordinates * in the same category. The axial alignments of this * transformation are described in _atom_sites.Cartn_transform_axes. * The 3x1 translation is defined in * _atom_sites.fract_transf_vector[]. * * |x'| |11 12 13| |x| |1| * |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2| * |z'| |31 32 33| |z| |3| * @return FloatColumn */ public FloatColumn getFractTransfMatrix32() { return delegate.getColumn("fract_transf_matrix[3][2]", DelegatingFloatColumn::new); } /** * The elements of the 3x3 matrix used to transform Cartesian * coordinates in the ATOM_SITE category to fractional coordinates * in the same category. The axial alignments of this * transformation are described in _atom_sites.Cartn_transform_axes. * The 3x1 translation is defined in * _atom_sites.fract_transf_vector[]. * * |x'| |11 12 13| |x| |1| * |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2| * |z'| |31 32 33| |z| |3| * @return FloatColumn */ public FloatColumn getFractTransfMatrix33() { return delegate.getColumn("fract_transf_matrix[3][3]", DelegatingFloatColumn::new); } /** * The elements of the three-element vector used to transform * Cartesian coordinates in the ATOM_SITE category to fractional * coordinates in the same category. The axial alignments of this * transformation are described in _atom_sites.Cartn_transform_axes. * The 3x3 rotation is defined in * _atom_sites.fract_transf_matrix[][]. * * |x'| |11 12 13| |x| |1| * |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2| * |z'| |31 32 33| |z| |3| * @return FloatColumn */ public FloatColumn getFractTransfVector1() { return delegate.getColumn("fract_transf_vector[1]", DelegatingFloatColumn::new); } /** * The elements of the three-element vector used to transform * Cartesian coordinates in the ATOM_SITE category to fractional * coordinates in the same category. The axial alignments of this * transformation are described in _atom_sites.Cartn_transform_axes. * The 3x3 rotation is defined in * _atom_sites.fract_transf_matrix[][]. * * |x'| |11 12 13| |x| |1| * |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2| * |z'| |31 32 33| |z| |3| * @return FloatColumn */ public FloatColumn getFractTransfVector2() { return delegate.getColumn("fract_transf_vector[2]", DelegatingFloatColumn::new); } /** * The elements of the three-element vector used to transform * Cartesian coordinates in the ATOM_SITE category to fractional * coordinates in the same category. The axial alignments of this * transformation are described in _atom_sites.Cartn_transform_axes. * The 3x3 rotation is defined in * _atom_sites.fract_transf_matrix[][]. * * |x'| |11 12 13| |x| |1| * |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2| * |z'| |31 32 33| |z| |3| * @return FloatColumn */ public FloatColumn getFractTransfVector3() { return delegate.getColumn("fract_transf_vector[3]", DelegatingFloatColumn::new); } /** * This code identifies the method used to locate the initial * atom sites. * * *** This data item would not in general be used in a * macromolecular data block. *** * @return StrColumn */ public StrColumn getSolutionPrimary() { return delegate.getColumn("solution_primary", DelegatingStrColumn::new); } /** * This code identifies the method used to locate the * non-hydrogen-atom sites not found by * _atom_sites.solution_primary. * * *** This data item would not in general be used in a * macromolecular data block. *** * @return StrColumn */ public StrColumn getSolutionSecondary() { return delegate.getColumn("solution_secondary", DelegatingStrColumn::new); } /** * This code identifies the method used to locate the * hydrogen atoms. * * *** This data item would not in general be used in a * macromolecular data block. *** * @return StrColumn */ public StrColumn getSolutionHydrogens() { return delegate.getColumn("solution_hydrogens", DelegatingStrColumn::new); } /** * Additional information about the atomic coordinates not coded * elsewhere in the CIF. * @return StrColumn */ public StrColumn getSpecialDetails() { return delegate.getColumn("special_details", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/AtomSitesAlt.java000066400000000000000000000027311476632315300310360ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the ATOM_SITES_ALT category record details * about the structural ensembles that should be generated from * atom sites or groups of atom sites that are modelled in * alternative conformations in this data block. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class AtomSitesAlt extends DelegatingCategory { public AtomSitesAlt(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "details": return getDetails(); case "id": return getId(); default: return new DelegatingColumn(column); } } /** * A description of special aspects of the modelling of atoms in * alternative conformations. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } /** * The value of _atom_sites_alt.id must uniquely identify * a record in the ATOM_SITES_ALT list. * * Note that this item need not be a number; it can be any unique * identifier. * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/AtomSitesAltEns.java000066400000000000000000000026671476632315300315140ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the ATOM_SITES_ALT_ENS category record details * about the ensemble structure generated from atoms with various * alternative conformation IDs. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class AtomSitesAltEns extends DelegatingCategory { public AtomSitesAltEns(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "details": return getDetails(); case "id": return getId(); default: return new DelegatingColumn(column); } } /** * A description of special aspects of the ensemble structure * generated from atoms with various alternative IDs. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } /** * The value of _atom_sites_alt_ens.id must uniquely identify a * record in the ATOM_SITES_ALT_ENS list. * * Note that this item need not be a number; it can be any unique * identifier. * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/AtomSitesAltGen.java000066400000000000000000000024401476632315300314650ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the ATOM_SITES_ALT_GEN category record details * about the interpretation of multiple conformations in the * structure. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class AtomSitesAltGen extends DelegatingCategory { public AtomSitesAltGen(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "alt_id": return getAltId(); case "ens_id": return getEnsId(); default: return new DelegatingColumn(column); } } /** * This data item is a pointer to _atom_sites_alt.id in the * ATOM_SITES_ALT category. * @return StrColumn */ public StrColumn getAltId() { return delegate.getColumn("alt_id", DelegatingStrColumn::new); } /** * This data item is a pointer to _atom_sites_alt_ens.id in the * ATOM_SITES_ALT_ENS category. * @return StrColumn */ public StrColumn getEnsId() { return delegate.getColumn("ens_id", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/AtomSitesFootnote.java000066400000000000000000000026351476632315300321160ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the ATOM_SITES_FOOTNOTE category record detailed * comments about an atom site or a group of atom sites. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class AtomSitesFootnote extends DelegatingCategory { public AtomSitesFootnote(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "text": return getText(); default: return new DelegatingColumn(column); } } /** * A code that identifies the footnote. * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * The text of the footnote. Footnotes are used to describe * an atom site or a group of atom sites in the ATOM_SITE list. * * For example, footnotes may be used to indicate atoms for which * the electron density is very weak, or atoms for which static * disorder has been modelled. * @return StrColumn */ public StrColumn getText() { return delegate.getColumn("text", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/AtomType.java000066400000000000000000000356621476632315300302400ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the ATOM_TYPE category record details about the * properties of the atoms that occupy the atom sites, such as the * atomic scattering factors. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class AtomType extends DelegatingCategory { public AtomType(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "analytical_mass_percent": return getAnalyticalMassPercent(); case "description": return getDescription(); case "number_in_cell": return getNumberInCell(); case "oxidation_number": return getOxidationNumber(); case "radius_bond": return getRadiusBond(); case "radius_contact": return getRadiusContact(); case "scat_Cromer_Mann_a1": return getScatCromerMannA1(); case "scat_Cromer_Mann_a2": return getScatCromerMannA2(); case "scat_Cromer_Mann_a3": return getScatCromerMannA3(); case "scat_Cromer_Mann_a4": return getScatCromerMannA4(); case "scat_Cromer_Mann_b1": return getScatCromerMannB1(); case "scat_Cromer_Mann_b2": return getScatCromerMannB2(); case "scat_Cromer_Mann_b3": return getScatCromerMannB3(); case "scat_Cromer_Mann_b4": return getScatCromerMannB4(); case "scat_Cromer_Mann_c": return getScatCromerMannC(); case "scat_dispersion_imag": return getScatDispersionImag(); case "scat_dispersion_real": return getScatDispersionReal(); case "scat_length_neutron": return getScatLengthNeutron(); case "scat_source": return getScatSource(); case "scat_versus_stol_list": return getScatVersusStolList(); case "symbol": return getSymbol(); case "scat_dispersion_source": return getScatDispersionSource(); case "pdbx_scat_Cromer_Mann_a5": return getPdbxScatCromerMannA5(); case "pdbx_scat_Cromer_Mann_b5": return getPdbxScatCromerMannB5(); case "pdbx_scat_Cromer_Mann_a6": return getPdbxScatCromerMannA6(); case "pdbx_scat_Cromer_Mann_b6": return getPdbxScatCromerMannB6(); case "pdbx_scat_Z": return getPdbxScatZ(); case "pdbx_N_electrons": return getPdbxNElectrons(); default: return new DelegatingColumn(column); } } /** * Mass percentage of this atom type derived from chemical analysis. * @return FloatColumn */ public FloatColumn getAnalyticalMassPercent() { return delegate.getColumn("analytical_mass_percent", DelegatingFloatColumn::new); } /** * A description of the atom(s) designated by this atom type. In * most cases, this is the element name and oxidation state of * a single atom species. For disordered or nonstoichiometric * structures it will describe a combination of atom species. * @return StrColumn */ public StrColumn getDescription() { return delegate.getColumn("description", DelegatingStrColumn::new); } /** * Total number of atoms of this atom type in the unit cell. * @return IntColumn */ public IntColumn getNumberInCell() { return delegate.getColumn("number_in_cell", DelegatingIntColumn::new); } /** * Formal oxidation state of this atom type in the structure. * @return IntColumn */ public IntColumn getOxidationNumber() { return delegate.getColumn("oxidation_number", DelegatingIntColumn::new); } /** * The effective intramolecular bonding radius in angstroms * of this atom type. * @return FloatColumn */ public FloatColumn getRadiusBond() { return delegate.getColumn("radius_bond", DelegatingFloatColumn::new); } /** * The effective intermolecular bonding radius in angstroms * of this atom type. * @return FloatColumn */ public FloatColumn getRadiusContact() { return delegate.getColumn("radius_contact", DelegatingFloatColumn::new); } /** * The Cromer-Mann scattering-factor coefficient a1 used to * calculate the scattering factors for this atom type. * * Ref: International Tables for X-ray Crystallography (1974). * Vol. IV, Table 2.2B * or: International Tables for Crystallography (2004). Vol. C, * Tables 6.1.1.4 and 6.1.1.5. * @return FloatColumn */ public FloatColumn getScatCromerMannA1() { return delegate.getColumn("scat_Cromer_Mann_a1", DelegatingFloatColumn::new); } /** * The Cromer-Mann scattering-factor coefficient a2 used to * calculate the scattering factors for this atom type. * * Ref: International Tables for X-ray Crystallography (1974). * Vol. IV, Table 2.2B * or: International Tables for Crystallography (2004). Vol. C, * Tables 6.1.1.4 and 6.1.1.5. * @return FloatColumn */ public FloatColumn getScatCromerMannA2() { return delegate.getColumn("scat_Cromer_Mann_a2", DelegatingFloatColumn::new); } /** * The Cromer-Mann scattering-factor coefficient a3 used to * calculate the scattering factors for this atom type. * * Ref: International Tables for X-ray Crystallography (1974). * Vol. IV, Table 2.2B * or: International Tables for Crystallography (2004). Vol. C, * Tables 6.1.1.4 and 6.1.1.5. * @return FloatColumn */ public FloatColumn getScatCromerMannA3() { return delegate.getColumn("scat_Cromer_Mann_a3", DelegatingFloatColumn::new); } /** * The Cromer-Mann scattering-factor coefficient a4 used to * calculate the scattering factors for this atom type. * * Ref: International Tables for X-ray Crystallography (1974). * Vol. IV, Table 2.2B * or: International Tables for Crystallography (2004). Vol. C, * Tables 6.1.1.4 and 6.1.1.5. * @return FloatColumn */ public FloatColumn getScatCromerMannA4() { return delegate.getColumn("scat_Cromer_Mann_a4", DelegatingFloatColumn::new); } /** * The Cromer-Mann scattering-factor coefficient b1 used to * calculate the scattering factors for this atom type. * * Ref: International Tables for X-ray Crystallography (1974). * Vol. IV, Table 2.2B * or: International Tables for Crystallography (2004). Vol. C, * Tables 6.1.1.4 and 6.1.1.5. * @return FloatColumn */ public FloatColumn getScatCromerMannB1() { return delegate.getColumn("scat_Cromer_Mann_b1", DelegatingFloatColumn::new); } /** * The Cromer-Mann scattering-factor coefficient b2 used to * calculate the scattering factors for this atom type. * * Ref: International Tables for X-ray Crystallography (1974). * Vol. IV, Table 2.2B * or: International Tables for Crystallography (2004). Vol. C, * Tables 6.1.1.4 and 6.1.1.5. * @return FloatColumn */ public FloatColumn getScatCromerMannB2() { return delegate.getColumn("scat_Cromer_Mann_b2", DelegatingFloatColumn::new); } /** * The Cromer-Mann scattering-factor coefficient b3 used to * calculate the scattering factors for this atom type. * * Ref: International Tables for X-ray Crystallography (1974). * Vol. IV, Table 2.2B * or: International Tables for Crystallography (2004). Vol. C, * Tables 6.1.1.4 and 6.1.1.5. * @return FloatColumn */ public FloatColumn getScatCromerMannB3() { return delegate.getColumn("scat_Cromer_Mann_b3", DelegatingFloatColumn::new); } /** * The Cromer-Mann scattering-factor coefficient b4 used to * calculate the scattering factors for this atom type. * * Ref: International Tables for X-ray Crystallography (1974). * Vol. IV, Table 2.2B * or: International Tables for Crystallography (2004). Vol. C, * Tables 6.1.1.4 and 6.1.1.5. * @return FloatColumn */ public FloatColumn getScatCromerMannB4() { return delegate.getColumn("scat_Cromer_Mann_b4", DelegatingFloatColumn::new); } /** * The Cromer-Mann scattering-factor coefficient c used to * calculate the scattering factors for this atom type. * * Ref: International Tables for X-ray Crystallography (1974). * Vol. IV, Table 2.2B * or: International Tables for Crystallography (2004). Vol. C, * Tables 6.1.1.4 and 6.1.1.5. * @return FloatColumn */ public FloatColumn getScatCromerMannC() { return delegate.getColumn("scat_Cromer_Mann_c", DelegatingFloatColumn::new); } /** * The imaginary component of the anomalous-dispersion * scattering factor, f'', in electrons for this atom type and * the radiation identified by _diffrn_radiation_wavelength.id. * @return FloatColumn */ public FloatColumn getScatDispersionImag() { return delegate.getColumn("scat_dispersion_imag", DelegatingFloatColumn::new); } /** * The real component of the anomalous-dispersion * scattering factor, f', in electrons for this atom type and * the radiation identified by _diffrn_radiation_wavelength.id. * @return FloatColumn */ public FloatColumn getScatDispersionReal() { return delegate.getColumn("scat_dispersion_real", DelegatingFloatColumn::new); } /** * The bound coherent scattering length in femtometres for the * atom type at the isotopic composition used for the diffraction * experiment. * @return StrColumn */ public StrColumn getScatLengthNeutron() { return delegate.getColumn("scat_length_neutron", DelegatingStrColumn::new); } /** * Reference to the source of the scattering factors or scattering * lengths used for this atom type. * @return StrColumn */ public StrColumn getScatSource() { return delegate.getColumn("scat_source", DelegatingStrColumn::new); } /** * A table of scattering factors as a function of sin theta over * lambda. This table should be well commented to indicate the * items present. Regularly formatted lists are strongly * recommended. * @return StrColumn */ public StrColumn getScatVersusStolList() { return delegate.getColumn("scat_versus_stol_list", DelegatingStrColumn::new); } /** * The code used to identify the atom species (singular or plural) * representing this atom type. Normally this code is the element * symbol. The code may be composed of any character except * an underscore with the additional proviso that digits designate * an oxidation state and must be followed by a + or - character. * @return StrColumn */ public StrColumn getSymbol() { return delegate.getColumn("symbol", DelegatingStrColumn::new); } /** * Reference to the source of the real and imaginary dispersion * corrections for scattering factors used for this atom type. * @return StrColumn */ public StrColumn getScatDispersionSource() { return delegate.getColumn("scat_dispersion_source", DelegatingStrColumn::new); } /** * Scattering-factor coefficient a5, used to calculate electron * elastic atomic scattering factors for the defined atom type. * * Electron Elastic Scattering Factors Ref: * International Tables for X-ray Crystallography (2006). * Vol. C, Table 4.3.2.2, pp. 282-283. * * Cromer_Mann equation Ref: * International Tables for X-ray Crystallography (1974). * Vol. IV, Table 2.2B * or: International Tables for Crystallography (2004). Vol. C, * Tables 6.1.1.4 and 6.1.1.5. * @return FloatColumn */ public FloatColumn getPdbxScatCromerMannA5() { return delegate.getColumn("pdbx_scat_Cromer_Mann_a5", DelegatingFloatColumn::new); } /** * Scattering-factor coefficient b5, used to calculate electron * elastic atomic scattering factors for the defined atom type. * * Electron Elastic Scattering Factors Ref: * International Tables for X-ray Crystallography (2006). * Vol. C, Table 4.3.2.2, pp. 282-283. * * Cromer_Mann equation Ref: * International Tables for X-ray Crystallography (1974). * Vol. IV, Table 2.2B * or: International Tables for Crystallography (2004). Vol. C, * Tables 6.1.1.4 and 6.1.1.5. * @return FloatColumn */ public FloatColumn getPdbxScatCromerMannB5() { return delegate.getColumn("pdbx_scat_Cromer_Mann_b5", DelegatingFloatColumn::new); } /** * Scattering-factor coefficient a6, used to calculate electron * elastic atomic scattering factors for the defined atom type. * * Electron Elastic Scattering Factors Ref: * International Tables for X-ray Crystallography (2006). * Vol. C, Table 4.3.2.2, pp. 282-283. * * Cromer_Mann equation Ref: * International Tables for X-ray Crystallography (1974). * Vol. IV, Table 2.2B * or: International Tables for Crystallography (2004). Vol. C, * Tables 6.1.1.4 and 6.1.1.5. * @return FloatColumn */ public FloatColumn getPdbxScatCromerMannA6() { return delegate.getColumn("pdbx_scat_Cromer_Mann_a6", DelegatingFloatColumn::new); } /** * Scattering-factor coefficient b6, used to calculate electron * elastic atomic scattering factors for the defined atom type. * * Electron Elastic Scattering Factors Ref: * International Tables for X-ray Crystallography (2006). * Vol. C, Table 4.3.2.2, pp. 282-283. * * Cromer_Mann equation Ref: * International Tables for X-ray Crystallography (1974). * Vol. IV, Table 2.2B * or: International Tables for Crystallography (2004). Vol. C, * Tables 6.1.1.4 and 6.1.1.5. * @return FloatColumn */ public FloatColumn getPdbxScatCromerMannB6() { return delegate.getColumn("pdbx_scat_Cromer_Mann_b6", DelegatingFloatColumn::new); } /** * Atomic number of atom in scattering amplitude. * @return IntColumn */ public IntColumn getPdbxScatZ() { return delegate.getColumn("pdbx_scat_Z", DelegatingIntColumn::new); } /** * Number of electrons in atom used in scattering factor * @return IntColumn */ public IntColumn getPdbxNElectrons() { return delegate.getColumn("pdbx_N_electrons", DelegatingIntColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/Audit.java000066400000000000000000000044211476632315300275310ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the AUDIT category record details about the * creation and subsequent updating of the data block. * * Note that these items apply only to the creation and updating of * the data block, and should not be confused with the data items * in the JOURNAL category that record different stages in the * publication of the material in the data block. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class Audit extends DelegatingCategory { public Audit(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "creation_date": return getCreationDate(); case "creation_method": return getCreationMethod(); case "revision_id": return getRevisionId(); case "update_record": return getUpdateRecord(); default: return new DelegatingColumn(column); } } /** * A date that the data block was created. The date format is * yyyy-mm-dd. * @return StrColumn */ public StrColumn getCreationDate() { return delegate.getColumn("creation_date", DelegatingStrColumn::new); } /** * A description of how data were entered into the data block. * @return StrColumn */ public StrColumn getCreationMethod() { return delegate.getColumn("creation_method", DelegatingStrColumn::new); } /** * The value of _audit.revision_id must uniquely identify a record * in the AUDIT list. * @return StrColumn */ public StrColumn getRevisionId() { return delegate.getColumn("revision_id", DelegatingStrColumn::new); } /** * A record of any changes to the data block. The update format is * a date (yyyy-mm-dd) followed by a description of the changes. * The latest update entry is added to the bottom of this record. * @return StrColumn */ public StrColumn getUpdateRecord() { return delegate.getColumn("update_record", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/AuditAuthor.java000066400000000000000000000041411476632315300307130ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the AUDIT_AUTHOR category record details about * the author(s) of the data block. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class AuditAuthor extends DelegatingCategory { public AuditAuthor(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "address": return getAddress(); case "name": return getName(); case "pdbx_ordinal": return getPdbxOrdinal(); case "identifier_ORCID": return getIdentifierORCID(); default: return new DelegatingColumn(column); } } /** * The address of an author of this data block. If there are * multiple authors, _audit_author.address is looped with * _audit_author.name. * @return StrColumn */ public StrColumn getAddress() { return delegate.getColumn("address", DelegatingStrColumn::new); } /** * The name of an author of this data block. If there are multiple * authors, _audit_author.name is looped with _audit_author.address. * The family name(s), followed by a comma and including any * dynastic components, precedes the first name(s) or initial(s). * @return StrColumn */ public StrColumn getName() { return delegate.getColumn("name", DelegatingStrColumn::new); } /** * This data item defines the order of the author's name in the * list of audit authors. * @return IntColumn */ public IntColumn getPdbxOrdinal() { return delegate.getColumn("pdbx_ordinal", DelegatingIntColumn::new); } /** * The Open Researcher and Contributor ID (ORCID). * @return StrColumn */ public StrColumn getIdentifierORCID() { return delegate.getColumn("identifier_ORCID", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/AuditConform.java000066400000000000000000000033011476632315300310510ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the AUDIT_CONFORM category describe the * dictionary versions against which the data names appearing in * the current data block are conformant. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class AuditConform extends DelegatingCategory { public AuditConform(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "dict_location": return getDictLocation(); case "dict_name": return getDictName(); case "dict_version": return getDictVersion(); default: return new DelegatingColumn(column); } } /** * A file name or uniform resource locator (URL) for the * dictionary to which the current data block conforms. * @return StrColumn */ public StrColumn getDictLocation() { return delegate.getColumn("dict_location", DelegatingStrColumn::new); } /** * The string identifying the highest-level dictionary defining * data names used in this file. * @return StrColumn */ public StrColumn getDictName() { return delegate.getColumn("dict_name", DelegatingStrColumn::new); } /** * The version number of the dictionary to which the current * data block conforms. * @return StrColumn */ public StrColumn getDictVersion() { return delegate.getColumn("dict_version", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/AuditContactAuthor.java000066400000000000000000000061221476632315300322300ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the AUDIT_CONTACT_AUTHOR category record details * about the name and address of the author to be contacted * concerning the content of this data block. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class AuditContactAuthor extends DelegatingCategory { public AuditContactAuthor(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "address": return getAddress(); case "email": return getEmail(); case "fax": return getFax(); case "name": return getName(); case "phone": return getPhone(); default: return new DelegatingColumn(column); } } /** * The mailing address of the author of the data block to whom * correspondence should be addressed. * @return StrColumn */ public StrColumn getAddress() { return delegate.getColumn("address", DelegatingStrColumn::new); } /** * The electronic mail address of the author of the data block to * whom correspondence should be addressed, in a form recognizable * to international networks. The format of e-mail * addresses is given in Section 3.4, Address Specification, of * Internet Message Format, RFC 2822, P. Resnick (Editor), * Network Standards Group, April 2001. * @return StrColumn */ public StrColumn getEmail() { return delegate.getColumn("email", DelegatingStrColumn::new); } /** * The facsimile telephone number of the author of the data * block to whom correspondence should be addressed. * * The recommended style starts with the international dialing * prefix, followed by the area code in parentheses, followed by the * local number with no spaces. * @return StrColumn */ public StrColumn getFax() { return delegate.getColumn("fax", DelegatingStrColumn::new); } /** * The name of the author of the data block to whom correspondence * should be addressed. * * The family name(s), followed by a comma and including any * dynastic components, precedes the first name(s) or initial(s). * @return StrColumn */ public StrColumn getName() { return delegate.getColumn("name", DelegatingStrColumn::new); } /** * The telephone number of the author of the data block to whom * correspondence should be addressed. * * The recommended style starts with the international dialing * prefix, followed by the area code in parentheses, followed by the * local number and any extension number prefixed by 'x', * with no spaces. * @return StrColumn */ public StrColumn getPhone() { return delegate.getColumn("phone", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/AuditLink.java000066400000000000000000000027071476632315300303540ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the AUDIT_LINK category record details about the * relationships between data blocks in the current CIF. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class AuditLink extends DelegatingCategory { public AuditLink(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "block_code": return getBlockCode(); case "block_description": return getBlockDescription(); default: return new DelegatingColumn(column); } } /** * The value of _audit_block.code associated with a data block * in the current file related to the current data block. The * special value '.' may be used to refer to the current data * block for completeness. * @return StrColumn */ public StrColumn getBlockCode() { return delegate.getColumn("block_code", DelegatingStrColumn::new); } /** * A textual description of the relationship of the referenced * data block to the current one. * @return StrColumn */ public StrColumn getBlockDescription() { return delegate.getColumn("block_description", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/Cell.java000066400000000000000000000344551476632315300273540ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the CELL category record details about the * crystallographic cell parameters. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class Cell extends DelegatingCategory { public Cell(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "angle_alpha": return getAngleAlpha(); case "angle_alpha_esd": return getAngleAlphaEsd(); case "angle_beta": return getAngleBeta(); case "angle_beta_esd": return getAngleBetaEsd(); case "angle_gamma": return getAngleGamma(); case "angle_gamma_esd": return getAngleGammaEsd(); case "entry_id": return getEntryId(); case "details": return getDetails(); case "formula_units_Z": return getFormulaUnitsZ(); case "length_a": return getLengthA(); case "length_a_esd": return getLengthAEsd(); case "length_b": return getLengthB(); case "length_b_esd": return getLengthBEsd(); case "length_c": return getLengthC(); case "length_c_esd": return getLengthCEsd(); case "volume": return getVolume(); case "volume_esd": return getVolumeEsd(); case "Z_PDB": return getZPDB(); case "reciprocal_angle_alpha": return getReciprocalAngleAlpha(); case "reciprocal_angle_beta": return getReciprocalAngleBeta(); case "reciprocal_angle_gamma": return getReciprocalAngleGamma(); case "reciprocal_angle_alpha_esd": return getReciprocalAngleAlphaEsd(); case "reciprocal_angle_beta_esd": return getReciprocalAngleBetaEsd(); case "reciprocal_angle_gamma_esd": return getReciprocalAngleGammaEsd(); case "reciprocal_length_a": return getReciprocalLengthA(); case "reciprocal_length_b": return getReciprocalLengthB(); case "reciprocal_length_c": return getReciprocalLengthC(); case "reciprocal_length_a_esd": return getReciprocalLengthAEsd(); case "reciprocal_length_b_esd": return getReciprocalLengthBEsd(); case "reciprocal_length_c_esd": return getReciprocalLengthCEsd(); case "pdbx_unique_axis": return getPdbxUniqueAxis(); case "pdbx_esd_method": return getPdbxEsdMethod(); default: return new DelegatingColumn(column); } } /** * Unit-cell angle alpha of the reported structure in degrees. * @return FloatColumn */ public FloatColumn getAngleAlpha() { return delegate.getColumn("angle_alpha", DelegatingFloatColumn::new); } /** * The standard uncertainty (estimated standard deviation) * of _cell.angle_alpha. * @return FloatColumn */ public FloatColumn getAngleAlphaEsd() { return delegate.getColumn("angle_alpha_esd", DelegatingFloatColumn::new); } /** * Unit-cell angle beta of the reported structure in degrees. * @return FloatColumn */ public FloatColumn getAngleBeta() { return delegate.getColumn("angle_beta", DelegatingFloatColumn::new); } /** * The standard uncertainty (estimated standard deviation) * of _cell.angle_beta. * @return FloatColumn */ public FloatColumn getAngleBetaEsd() { return delegate.getColumn("angle_beta_esd", DelegatingFloatColumn::new); } /** * Unit-cell angle gamma of the reported structure in degrees. * @return FloatColumn */ public FloatColumn getAngleGamma() { return delegate.getColumn("angle_gamma", DelegatingFloatColumn::new); } /** * The standard uncertainty (estimated standard deviation) * of _cell.angle_gamma. * @return FloatColumn */ public FloatColumn getAngleGammaEsd() { return delegate.getColumn("angle_gamma_esd", DelegatingFloatColumn::new); } /** * This data item is a pointer to _entry.id in the ENTRY category. * @return StrColumn */ public StrColumn getEntryId() { return delegate.getColumn("entry_id", DelegatingStrColumn::new); } /** * A description of special aspects of the cell choice, noting * possible alternative settings. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } /** * The number of the formula units in the unit cell as specified * by _chemical_formula.structural, _chemical_formula.moiety or * _chemical_formula.sum. * @return IntColumn */ public IntColumn getFormulaUnitsZ() { return delegate.getColumn("formula_units_Z", DelegatingIntColumn::new); } /** * Unit-cell length a corresponding to the structure reported in * angstroms. * @return FloatColumn */ public FloatColumn getLengthA() { return delegate.getColumn("length_a", DelegatingFloatColumn::new); } /** * The standard uncertainty (estimated standard deviation) * of _cell.length_a. * @return FloatColumn */ public FloatColumn getLengthAEsd() { return delegate.getColumn("length_a_esd", DelegatingFloatColumn::new); } /** * Unit-cell length b corresponding to the structure reported in * angstroms. * @return FloatColumn */ public FloatColumn getLengthB() { return delegate.getColumn("length_b", DelegatingFloatColumn::new); } /** * The standard uncertainty (estimated standard deviation) * of _cell.length_b. * @return FloatColumn */ public FloatColumn getLengthBEsd() { return delegate.getColumn("length_b_esd", DelegatingFloatColumn::new); } /** * Unit-cell length c corresponding to the structure reported in * angstroms. * @return FloatColumn */ public FloatColumn getLengthC() { return delegate.getColumn("length_c", DelegatingFloatColumn::new); } /** * The standard uncertainty (estimated standard deviation) * of _cell.length_c. * @return FloatColumn */ public FloatColumn getLengthCEsd() { return delegate.getColumn("length_c_esd", DelegatingFloatColumn::new); } /** * Cell volume V in angstroms cubed. * * V = a b c (1 - cos^2^~alpha~ - cos^2^~beta~ - cos^2^~gamma~ * + 2 cos~alpha~ cos~beta~ cos~gamma~)^1/2^ * * a = _cell.length_a * b = _cell.length_b * c = _cell.length_c * alpha = _cell.angle_alpha * beta = _cell.angle_beta * gamma = _cell.angle_gamma * @return FloatColumn */ public FloatColumn getVolume() { return delegate.getColumn("volume", DelegatingFloatColumn::new); } /** * The standard uncertainty (estimated standard deviation) * of _cell.volume. * @return FloatColumn */ public FloatColumn getVolumeEsd() { return delegate.getColumn("volume_esd", DelegatingFloatColumn::new); } /** * The number of the polymeric chains in a unit cell. In the case * of heteropolymers, Z is the number of occurrences of the most * populous chain. * * This data item is provided for compatibility with the original * Protein Data Bank format, and only for that purpose. * @return IntColumn */ public IntColumn getZPDB() { return delegate.getColumn("Z_PDB", DelegatingIntColumn::new); } /** * The angle (recip-alpha) defining the reciprocal cell in degrees. * (recip-alpha), (recip-alpha) and (recip-alpha) related to the * angles in the real cell by: * * cos(recip-alpha) * = [cos(beta)*cos(gamma) - cos(alpha)]/[sin(beta)*sin(gamma)] * * cos(recip-beta) * = [cos(gamma)*cos(alpha) - cos(beta)]/[sin(gamma)*sin(alpha)] * * cos(recip-gamma) * = [cos(alpha)*cos(beta) - cos(gamma)]/[sin(alpha)*sin(beta)] * * Ref: Buerger, M. J. (1942). X-ray Crystallography, p. 360. * New York: John Wiley & Sons Inc. * @return FloatColumn */ public FloatColumn getReciprocalAngleAlpha() { return delegate.getColumn("reciprocal_angle_alpha", DelegatingFloatColumn::new); } /** * The angle (recip-beta) defining the reciprocal cell in degrees. * (recip-alpha), (recip-alpha) and (recip-alpha) related to the * angles in the real cell by: * * cos(recip-alpha) * = [cos(beta)*cos(gamma) - cos(alpha)]/[sin(beta)*sin(gamma)] * * cos(recip-beta) * = [cos(gamma)*cos(alpha) - cos(beta)]/[sin(gamma)*sin(alpha)] * * cos(recip-gamma) * = [cos(alpha)*cos(beta) - cos(gamma)]/[sin(alpha)*sin(beta)] * * Ref: Buerger, M. J. (1942). X-ray Crystallography, p. 360. * New York: John Wiley & Sons Inc. * @return FloatColumn */ public FloatColumn getReciprocalAngleBeta() { return delegate.getColumn("reciprocal_angle_beta", DelegatingFloatColumn::new); } /** * The angle (recip-gamma) defining the reciprocal cell in degrees. * (recip-alpha), (recip-alpha) and (recip-alpha) related to the * angles in the real cell by: * * cos(recip-alpha) * = [cos(beta)*cos(gamma) - cos(alpha)]/[sin(beta)*sin(gamma)] * * cos(recip-beta) * = [cos(gamma)*cos(alpha) - cos(beta)]/[sin(gamma)*sin(alpha)] * * cos(recip-gamma) * = [cos(alpha)*cos(beta) - cos(gamma)]/[sin(alpha)*sin(beta)] * * Ref: Buerger, M. J. (1942). X-ray Crystallography, p. 360. * New York: John Wiley & Sons Inc. * @return FloatColumn */ public FloatColumn getReciprocalAngleGamma() { return delegate.getColumn("reciprocal_angle_gamma", DelegatingFloatColumn::new); } /** * The estimated standard deviation of _cell.reciprocal_angle_alpha. * @return FloatColumn */ public FloatColumn getReciprocalAngleAlphaEsd() { return delegate.getColumn("reciprocal_angle_alpha_esd", DelegatingFloatColumn::new); } /** * The estimated standard deviation of _cell.reciprocal_angle_beta. * @return FloatColumn */ public FloatColumn getReciprocalAngleBetaEsd() { return delegate.getColumn("reciprocal_angle_beta_esd", DelegatingFloatColumn::new); } /** * The estimated standard deviation of _cell.reciprocal_angle_gamma. * @return FloatColumn */ public FloatColumn getReciprocalAngleGammaEsd() { return delegate.getColumn("reciprocal_angle_gamma_esd", DelegatingFloatColumn::new); } /** * The reciprocal cell length (recip-a) in inverse angstroms. * (recip-a), (recip-b) and (recip-c) are related to the real cell * by the following equation: * * recip-a = b*c*sin(alpha)/V * * recip-b = c*a*sin(beta)/V * * recip-c = a*b*sin(gamma)/V * * where V is the cell volume. * * Ref: Buerger, M. J. (1942). X-ray Crystallography, p. 360. * New York: John Wiley & Sons Inc. * @return FloatColumn */ public FloatColumn getReciprocalLengthA() { return delegate.getColumn("reciprocal_length_a", DelegatingFloatColumn::new); } /** * The reciprocal cell length (recip-b) in inverse angstroms. * (recip-a), (recip-b) and (recip-c) are related to the real cell * by the following equation: * * recip-a = b*c*sin(alpha)/V * * recip-b = c*a*sin(beta)/V * * recip-c = a*b*sin(gamma)/V * * where V is the cell volume. * * Ref: Buerger, M. J. (1942). X-ray Crystallography, p. 360. * New York: John Wiley & Sons Inc. * @return FloatColumn */ public FloatColumn getReciprocalLengthB() { return delegate.getColumn("reciprocal_length_b", DelegatingFloatColumn::new); } /** * The reciprocal cell length (recip-c) in inverse angstroms. * (recip-a), (recip-b) and (recip-c) are related to the real cell * by the following equation: * * recip-a = b*c*sin(alpha)/V * * recip-b = c*a*sin(beta)/V * * recip-c = a*b*sin(gamma)/V * * where V is the cell volume. * * Ref: Buerger, M. J. (1942). X-ray Crystallography, p. 360. * New York: John Wiley & Sons Inc. * @return FloatColumn */ public FloatColumn getReciprocalLengthC() { return delegate.getColumn("reciprocal_length_c", DelegatingFloatColumn::new); } /** * The estimated standard deviation of _cell.reciprocal_length_a. * @return FloatColumn */ public FloatColumn getReciprocalLengthAEsd() { return delegate.getColumn("reciprocal_length_a_esd", DelegatingFloatColumn::new); } /** * The estimated standard deviation of _cell.reciprocal_length_b. * @return FloatColumn */ public FloatColumn getReciprocalLengthBEsd() { return delegate.getColumn("reciprocal_length_b_esd", DelegatingFloatColumn::new); } /** * The estimated standard deviation of _cell.reciprocal_length_c. * @return FloatColumn */ public FloatColumn getReciprocalLengthCEsd() { return delegate.getColumn("reciprocal_length_c_esd", DelegatingFloatColumn::new); } /** * To further identify unique axis if necessary. E.g., P 21 with * an unique C axis will have 'C' in this field. * @return StrColumn */ public StrColumn getPdbxUniqueAxis() { return delegate.getColumn("pdbx_unique_axis", DelegatingStrColumn::new); } /** * How the estimated standard deviation was determined. * @return StrColumn */ public StrColumn getPdbxEsdMethod() { return delegate.getColumn("pdbx_esd_method", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/CellMeasurement.java000066400000000000000000000101731476632315300315510ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the CELL_MEASUREMENT category record details * about the measurement of the crystallographic cell parameters. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class CellMeasurement extends DelegatingCategory { public CellMeasurement(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "entry_id": return getEntryId(); case "pressure": return getPressure(); case "pressure_esd": return getPressureEsd(); case "radiation": return getRadiation(); case "reflns_used": return getReflnsUsed(); case "temp": return getTemp(); case "temp_esd": return getTempEsd(); case "theta_max": return getThetaMax(); case "theta_min": return getThetaMin(); case "wavelength": return getWavelength(); default: return new DelegatingColumn(column); } } /** * This data item is a pointer to _entry.id in the ENTRY category. * @return StrColumn */ public StrColumn getEntryId() { return delegate.getColumn("entry_id", DelegatingStrColumn::new); } /** * The pressure in kilopascals at which the unit-cell parameters * were measured (not the pressure at which the sample was * synthesized). * @return FloatColumn */ public FloatColumn getPressure() { return delegate.getColumn("pressure", DelegatingFloatColumn::new); } /** * The standard uncertainty (estimated standard deviation) * of _cell_measurement.pressure. * @return FloatColumn */ public FloatColumn getPressureEsd() { return delegate.getColumn("pressure_esd", DelegatingFloatColumn::new); } /** * Description of the radiation used to measure the unit-cell data. * See also _cell_measurement.wavelength. * @return StrColumn */ public StrColumn getRadiation() { return delegate.getColumn("radiation", DelegatingStrColumn::new); } /** * The total number of reflections used to determine the unit cell. * These reflections may be specified as CELL_MEASUREMENT_REFLN * data items. * @return IntColumn */ public IntColumn getReflnsUsed() { return delegate.getColumn("reflns_used", DelegatingIntColumn::new); } /** * The temperature in kelvins at which the unit-cell parameters * were measured (not the temperature of synthesis). * @return FloatColumn */ public FloatColumn getTemp() { return delegate.getColumn("temp", DelegatingFloatColumn::new); } /** * The standard uncertainty (estimated standard deviation) * of _cell_measurement.temp. * @return FloatColumn */ public FloatColumn getTempEsd() { return delegate.getColumn("temp_esd", DelegatingFloatColumn::new); } /** * The maximum theta angle of reflections used to measure * the unit cell in degrees. * @return FloatColumn */ public FloatColumn getThetaMax() { return delegate.getColumn("theta_max", DelegatingFloatColumn::new); } /** * The minimum theta angle of reflections used to measure * the unit cell in degrees. * @return FloatColumn */ public FloatColumn getThetaMin() { return delegate.getColumn("theta_min", DelegatingFloatColumn::new); } /** * The wavelength in angstroms of the radiation used to measure * the unit cell. If this is not specified, the wavelength is * assumed to be that specified in the category * DIFFRN_RADIATION_WAVELENGTH. * @return FloatColumn */ public FloatColumn getWavelength() { return delegate.getColumn("wavelength", DelegatingFloatColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/CellMeasurementRefln.java000066400000000000000000000037551476632315300325500ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the CELL_MEASUREMENT_REFLN category record * details about the reflections used to determine the * crystallographic cell parameters. * * The CELL_MEASUREMENT_REFLN data items would in general be used * only for diffractometer data. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class CellMeasurementRefln extends DelegatingCategory { public CellMeasurementRefln(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "index_h": return getIndexH(); case "index_k": return getIndexK(); case "index_l": return getIndexL(); case "theta": return getTheta(); default: return new DelegatingColumn(column); } } /** * Miller index h of a reflection used for measurement of the unit * cell. * @return IntColumn */ public IntColumn getIndexH() { return delegate.getColumn("index_h", DelegatingIntColumn::new); } /** * Miller index k of a reflection used for measurement of the unit * cell. * @return IntColumn */ public IntColumn getIndexK() { return delegate.getColumn("index_k", DelegatingIntColumn::new); } /** * Miller index l of a reflection used for measurement of the unit * cell. * @return IntColumn */ public IntColumn getIndexL() { return delegate.getColumn("index_l", DelegatingIntColumn::new); } /** * Theta angle for a reflection used for measurement of * the unit cell in degrees. * @return FloatColumn */ public FloatColumn getTheta() { return delegate.getColumn("theta", DelegatingFloatColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/ChemComp.java000066400000000000000000000447651476632315300301750ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the CHEM_COMP category give details about each * of the chemical components from which the relevant chemical * structures can be constructed, such as name, mass or charge. * * The related categories CHEM_COMP_ATOM, CHEM_COMP_BOND, * CHEM_COMP_ANGLE etc. describe the detailed geometry of these * chemical components. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class ChemComp extends DelegatingCategory { public ChemComp(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "formula": return getFormula(); case "formula_weight": return getFormulaWeight(); case "id": return getId(); case "model_details": return getModelDetails(); case "model_erf": return getModelErf(); case "model_source": return getModelSource(); case "mon_nstd_class": return getMonNstdClass(); case "mon_nstd_details": return getMonNstdDetails(); case "mon_nstd_flag": return getMonNstdFlag(); case "mon_nstd_parent": return getMonNstdParent(); case "mon_nstd_parent_comp_id": return getMonNstdParentCompId(); case "name": return getName(); case "number_atoms_all": return getNumberAtomsAll(); case "number_atoms_nh": return getNumberAtomsNh(); case "one_letter_code": return getOneLetterCode(); case "three_letter_code": return getThreeLetterCode(); case "type": return getType(); case "pdbx_synonyms": return getPdbxSynonyms(); case "pdbx_modification_details": return getPdbxModificationDetails(); case "pdbx_component_no": return getPdbxComponentNo(); case "pdbx_type": return getPdbxType(); case "pdbx_ambiguous_flag": return getPdbxAmbiguousFlag(); case "pdbx_replaced_by": return getPdbxReplacedBy(); case "pdbx_replaces": return getPdbxReplaces(); case "pdbx_formal_charge": return getPdbxFormalCharge(); case "pdbx_subcomponent_list": return getPdbxSubcomponentList(); case "pdbx_model_coordinates_details": return getPdbxModelCoordinatesDetails(); case "pdbx_model_coordinates_db_code": return getPdbxModelCoordinatesDbCode(); case "pdbx_ideal_coordinates_details": return getPdbxIdealCoordinatesDetails(); case "pdbx_ideal_coordinates_missing_flag": return getPdbxIdealCoordinatesMissingFlag(); case "pdbx_model_coordinates_missing_flag": return getPdbxModelCoordinatesMissingFlag(); case "pdbx_initial_date": return getPdbxInitialDate(); case "pdbx_modified_date": return getPdbxModifiedDate(); case "pdbx_release_status": return getPdbxReleaseStatus(); case "pdbx_processing_site": return getPdbxProcessingSite(); case "pdbx_number_subcomponents": return getPdbxNumberSubcomponents(); case "pdbx_class_1": return getPdbxClass1(); case "pdbx_class_2": return getPdbxClass2(); case "pdbx_comp_type": return getPdbxCompType(); case "pdbx_reserved_name": return getPdbxReservedName(); case "pdbx_status": return getPdbxStatus(); case "pdbx_type_modified": return getPdbxTypeModified(); case "pdbx_casnum": return getPdbxCasnum(); case "pdbx_smiles": return getPdbxSmiles(); case "pdbx_nscnum": return getPdbxNscnum(); case "pdbx_pcm": return getPdbxPcm(); case "ma_provenance": return getMaProvenance(); default: return new DelegatingColumn(column); } } /** * The formula for the chemical component. Formulae are written * according to the following rules: * * (1) Only recognized element symbols may be used. * * (2) Each element symbol is followed by a 'count' number. A count * of '1' may be omitted. * * (3) A space or parenthesis must separate each cluster of * (element symbol + count), but in general parentheses are * not used. * * (4) The order of elements depends on whether carbon is * present or not. If carbon is present, the order should be: * C, then H, then the other elements in alphabetical order * of their symbol. If carbon is not present, the elements * are listed purely in alphabetic order of their symbol. This * is the 'Hill' system used by Chemical Abstracts. * @return StrColumn */ public StrColumn getFormula() { return delegate.getColumn("formula", DelegatingStrColumn::new); } /** * Formula mass in daltons of the chemical component. * @return FloatColumn */ public FloatColumn getFormulaWeight() { return delegate.getColumn("formula_weight", DelegatingFloatColumn::new); } /** * The value of _chem_comp.id must uniquely identify each item in * the CHEM_COMP list. * * For protein polymer entities, this is the three-letter code for * the amino acid. * * For nucleic acid polymer entities, this is the one-letter code * for the base. * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * A description of special aspects of the generation of the * coordinates for the model of the component. * @return StrColumn */ public StrColumn getModelDetails() { return delegate.getColumn("model_details", DelegatingStrColumn::new); } /** * A pointer to an external reference file from which the atomic * description of the component is taken. * @return StrColumn */ public StrColumn getModelErf() { return delegate.getColumn("model_erf", DelegatingStrColumn::new); } /** * The source of the coordinates for the model of the component. * @return StrColumn */ public StrColumn getModelSource() { return delegate.getColumn("model_source", DelegatingStrColumn::new); } /** * A description of the class of a nonstandard monomer if the * nonstandard monomer represents a modification of a * standard monomer. * @return StrColumn */ public StrColumn getMonNstdClass() { return delegate.getColumn("mon_nstd_class", DelegatingStrColumn::new); } /** * A description of special details of a nonstandard monomer. * @return StrColumn */ public StrColumn getMonNstdDetails() { return delegate.getColumn("mon_nstd_details", DelegatingStrColumn::new); } /** * 'yes' indicates that this is a 'standard' monomer, 'no' * indicates that it is 'nonstandard'. Nonstandard monomers * should be described in more detail using the * _chem_comp.mon_nstd_parent, _chem_comp.mon_nstd_class and * _chem_comp.mon_nstd_details data items. * @return StrColumn */ public StrColumn getMonNstdFlag() { return delegate.getColumn("mon_nstd_flag", DelegatingStrColumn::new); } /** * The name of the parent monomer of the nonstandard monomer, * if the nonstandard monomer represents a modification of a * standard monomer. * @return StrColumn */ public StrColumn getMonNstdParent() { return delegate.getColumn("mon_nstd_parent", DelegatingStrColumn::new); } /** * The identifier for the parent component of the nonstandard * component. May be be a comma separated list if this component * is derived from multiple components. * * Items in this indirectly point to _chem_comp.id in * the CHEM_COMP category. * @return StrColumn */ public StrColumn getMonNstdParentCompId() { return delegate.getColumn("mon_nstd_parent_comp_id", DelegatingStrColumn::new); } /** * The full name of the component. * @return StrColumn */ public StrColumn getName() { return delegate.getColumn("name", DelegatingStrColumn::new); } /** * The total number of atoms in the component. * @return IntColumn */ public IntColumn getNumberAtomsAll() { return delegate.getColumn("number_atoms_all", DelegatingIntColumn::new); } /** * The number of non-hydrogen atoms in the component. * @return IntColumn */ public IntColumn getNumberAtomsNh() { return delegate.getColumn("number_atoms_nh", DelegatingIntColumn::new); } /** * For standard polymer components, the one-letter code for * the component. For non-standard polymer components, the * one-letter code for parent component if this exists; * otherwise, the one-letter code should be given as 'X'. * * Components that derived from multiple parents components * are described by a sequence of one-letter-codes. * @return StrColumn */ public StrColumn getOneLetterCode() { return delegate.getColumn("one_letter_code", DelegatingStrColumn::new); } /** * For standard polymer components, the common three-letter code for * the component. Non-standard polymer components and non-polymer * components are also assigned three-letter-codes. * * For ambiguous polymer components three-letter code should * be given as 'UNK'. Ambiguous ions are assigned the code 'UNX'. * Ambiguous non-polymer components are assigned the code 'UNL'. * @return StrColumn */ public StrColumn getThreeLetterCode() { return delegate.getColumn("three_letter_code", DelegatingStrColumn::new); } /** * For standard polymer components, the type of the monomer. * Note that monomers that will form polymers are of three types: * linking monomers, monomers with some type of N-terminal (or 5') * cap and monomers with some type of C-terminal (or 3') cap. * @return StrColumn */ public StrColumn getType() { return delegate.getColumn("type", DelegatingStrColumn::new); } /** * Synonym list for the component. * @return StrColumn */ public StrColumn getPdbxSynonyms() { return delegate.getColumn("pdbx_synonyms", DelegatingStrColumn::new); } /** * For nonstandard components a text description * of modification of the parent component. * @return StrColumn */ public StrColumn getPdbxModificationDetails() { return delegate.getColumn("pdbx_modification_details", DelegatingStrColumn::new); } /** * A serial number used by PDB in the FORMUL record. * @return IntColumn */ public IntColumn getPdbxComponentNo() { return delegate.getColumn("pdbx_component_no", DelegatingIntColumn::new); } /** * A preliminary classification used by PDB. * @return StrColumn */ public StrColumn getPdbxType() { return delegate.getColumn("pdbx_type", DelegatingStrColumn::new); } /** * A preliminary classification used by PDB to indicate * that the chemistry of this component while described * as clearly as possible is still ambiguous. Software * tools may not be able to process this component * definition. * @return StrColumn */ public StrColumn getPdbxAmbiguousFlag() { return delegate.getColumn("pdbx_ambiguous_flag", DelegatingStrColumn::new); } /** * Identifies the _chem_comp.id of the component that * has replaced this component. * @return StrColumn */ public StrColumn getPdbxReplacedBy() { return delegate.getColumn("pdbx_replaced_by", DelegatingStrColumn::new); } /** * Identifies the _chem_comp.id's of the components * which have been replaced by this component. * Multiple id codes should be separated by commas. * @return StrColumn */ public StrColumn getPdbxReplaces() { return delegate.getColumn("pdbx_replaces", DelegatingStrColumn::new); } /** * The net integer charge assigned to this component. This is the * formal charge assignment normally found in chemical diagrams. * @return IntColumn */ public IntColumn getPdbxFormalCharge() { return delegate.getColumn("pdbx_formal_charge", DelegatingIntColumn::new); } /** * The list of subcomponents contained in this component. * @return StrColumn */ public StrColumn getPdbxSubcomponentList() { return delegate.getColumn("pdbx_subcomponent_list", DelegatingStrColumn::new); } /** * This data item provides additional details about the model coordinates * in the component definition. * @return StrColumn */ public StrColumn getPdbxModelCoordinatesDetails() { return delegate.getColumn("pdbx_model_coordinates_details", DelegatingStrColumn::new); } /** * This data item identifies the PDB database code from which the heavy * atom model coordinates were obtained. * @return StrColumn */ public StrColumn getPdbxModelCoordinatesDbCode() { return delegate.getColumn("pdbx_model_coordinates_db_code", DelegatingStrColumn::new); } /** * This data item identifies the source of the ideal coordinates in the * component definition. * @return StrColumn */ public StrColumn getPdbxIdealCoordinatesDetails() { return delegate.getColumn("pdbx_ideal_coordinates_details", DelegatingStrColumn::new); } /** * This data item identifies if ideal coordinates are missing in this definition. * @return StrColumn */ public StrColumn getPdbxIdealCoordinatesMissingFlag() { return delegate.getColumn("pdbx_ideal_coordinates_missing_flag", DelegatingStrColumn::new); } /** * This data item identifies if model coordinates are missing in this definition. * @return StrColumn */ public StrColumn getPdbxModelCoordinatesMissingFlag() { return delegate.getColumn("pdbx_model_coordinates_missing_flag", DelegatingStrColumn::new); } /** * Date component was added to database. * @return StrColumn */ public StrColumn getPdbxInitialDate() { return delegate.getColumn("pdbx_initial_date", DelegatingStrColumn::new); } /** * Date component was last modified. * @return StrColumn */ public StrColumn getPdbxModifiedDate() { return delegate.getColumn("pdbx_modified_date", DelegatingStrColumn::new); } /** * This data item holds the current release status for the component. * @return StrColumn */ public StrColumn getPdbxReleaseStatus() { return delegate.getColumn("pdbx_release_status", DelegatingStrColumn::new); } /** * This data item identifies the deposition site that processed * this chemical component defintion. * @return StrColumn */ public StrColumn getPdbxProcessingSite() { return delegate.getColumn("pdbx_processing_site", DelegatingStrColumn::new); } /** * The number of subcomponents represented in this component. * @return IntColumn */ public IntColumn getPdbxNumberSubcomponents() { return delegate.getColumn("pdbx_number_subcomponents", DelegatingIntColumn::new); } /** * Internal classifier used to organize ligand * dictionary (broad chemical class). * @return StrColumn */ public StrColumn getPdbxClass1() { return delegate.getColumn("pdbx_class_1", DelegatingStrColumn::new); } /** * Internal classifier used to organize ligand * dictionary (notable chemical features). * @return StrColumn */ public StrColumn getPdbxClass2() { return delegate.getColumn("pdbx_class_2", DelegatingStrColumn::new); } /** * A type classification of this chemical component. * @return StrColumn */ public StrColumn getPdbxCompType() { return delegate.getColumn("pdbx_comp_type", DelegatingStrColumn::new); } /** * Previous chemical name used for this component if * a name correction has been made. * @return StrColumn */ public StrColumn getPdbxReservedName() { return delegate.getColumn("pdbx_reserved_name", DelegatingStrColumn::new); } /** * Release status of component * @return StrColumn */ public StrColumn getPdbxStatus() { return delegate.getColumn("pdbx_status", DelegatingStrColumn::new); } /** * Modification flag. * @return IntColumn */ public IntColumn getPdbxTypeModified() { return delegate.getColumn("pdbx_type_modified", DelegatingIntColumn::new); } /** * Chemical Abstract Service identifier. * @return StrColumn */ public StrColumn getPdbxCasnum() { return delegate.getColumn("pdbx_casnum", DelegatingStrColumn::new); } /** * SMILES code for component. * @return StrColumn */ public StrColumn getPdbxSmiles() { return delegate.getColumn("pdbx_smiles", DelegatingStrColumn::new); } /** * NSC identifier for component. * @return StrColumn */ public StrColumn getPdbxNscnum() { return delegate.getColumn("pdbx_nscnum", DelegatingStrColumn::new); } /** * A flag to indicate if the CCD can be used to represent a protein modification. * @return StrColumn */ public StrColumn getPdbxPcm() { return delegate.getColumn("pdbx_pcm", DelegatingStrColumn::new); } /** * The provenance information for the chemical component definition. * @return StrColumn */ public StrColumn getMaProvenance() { return delegate.getColumn("ma_provenance", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/ChemCompAngle.java000066400000000000000000000076421476632315300311350ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the CHEM_COMP_ANGLE category record details about * angles in a chemical component. Angles are designated by three * atoms, with the second atom forming the vertex of the angle. * Target values may be specified as angles in degrees, as a * distance between the first and third atoms, or both. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class ChemCompAngle extends DelegatingCategory { public ChemCompAngle(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "atom_id_1": return getAtomId1(); case "atom_id_2": return getAtomId2(); case "atom_id_3": return getAtomId3(); case "comp_id": return getCompId(); case "value_angle": return getValueAngle(); case "value_angle_esd": return getValueAngleEsd(); case "value_dist": return getValueDist(); case "value_dist_esd": return getValueDistEsd(); default: return new DelegatingColumn(column); } } /** * The ID of the first of the three atoms that define the angle. * * This data item is a pointer to _chem_comp_atom.atom_id in the * CHEM_COMP_ATOM category. * @return StrColumn */ public StrColumn getAtomId1() { return delegate.getColumn("atom_id_1", DelegatingStrColumn::new); } /** * The ID of the second of the three atoms that define the angle. * The second atom is taken to be the apex of the angle. * * This data item is a pointer to _chem_comp_atom.atom_id in the * CHEM_COMP_ATOM category. * @return StrColumn */ public StrColumn getAtomId2() { return delegate.getColumn("atom_id_2", DelegatingStrColumn::new); } /** * The ID of the third of the three atoms that define the angle. * * This data item is a pointer to _chem_comp_atom.atom_id in the * CHEM_COMP_ATOM category. * @return StrColumn */ public StrColumn getAtomId3() { return delegate.getColumn("atom_id_3", DelegatingStrColumn::new); } /** * This data item is a pointer to _chem_comp.id in the CHEM_COMP * category. * @return StrColumn */ public StrColumn getCompId() { return delegate.getColumn("comp_id", DelegatingStrColumn::new); } /** * The value that should be taken as the target value for the angle * associated with the specified atoms, expressed in degrees. * @return FloatColumn */ public FloatColumn getValueAngle() { return delegate.getColumn("value_angle", DelegatingFloatColumn::new); } /** * The standard uncertainty (estimated standard deviation) * of _chem_comp_angle.value_angle. * @return FloatColumn */ public FloatColumn getValueAngleEsd() { return delegate.getColumn("value_angle_esd", DelegatingFloatColumn::new); } /** * The value that should be taken as the target value for the angle * associated with the specified atoms, expressed as the distance * between the atoms specified by _chem_comp_angle.atom_id_1 and * _chem_comp_angle.atom_id_3. * @return FloatColumn */ public FloatColumn getValueDist() { return delegate.getColumn("value_dist", DelegatingFloatColumn::new); } /** * The standard uncertainty (estimated standard deviation) * of _chem_comp_angle.value_dist. * @return FloatColumn */ public FloatColumn getValueDistEsd() { return delegate.getColumn("value_dist_esd", DelegatingFloatColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/ChemCompAtom.java000066400000000000000000000334761476632315300310130ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the CHEM_COMP_ATOM category record details about * the atoms in a chemical component. Specifying the atomic * coordinates for the components in this category is an * alternative to specifying the structure of the component * via bonds, angles, planes etc. in the appropriate * CHEM_COMP subcategories. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class ChemCompAtom extends DelegatingCategory { public ChemCompAtom(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "alt_atom_id": return getAltAtomId(); case "atom_id": return getAtomId(); case "charge": return getCharge(); case "model_Cartn_x": return getModelCartnX(); case "model_Cartn_x_esd": return getModelCartnXEsd(); case "model_Cartn_y": return getModelCartnY(); case "model_Cartn_y_esd": return getModelCartnYEsd(); case "model_Cartn_z": return getModelCartnZ(); case "model_Cartn_z_esd": return getModelCartnZEsd(); case "comp_id": return getCompId(); case "partial_charge": return getPartialCharge(); case "substruct_code": return getSubstructCode(); case "type_symbol": return getTypeSymbol(); case "pdbx_align": return getPdbxAlign(); case "pdbx_ordinal": return getPdbxOrdinal(); case "pdbx_component_atom_id": return getPdbxComponentAtomId(); case "pdbx_component_comp_id": return getPdbxComponentCompId(); case "pdbx_alt_atom_id": return getPdbxAltAtomId(); case "pdbx_alt_comp_id": return getPdbxAltCompId(); case "pdbx_model_Cartn_x_ideal": return getPdbxModelCartnXIdeal(); case "pdbx_model_Cartn_y_ideal": return getPdbxModelCartnYIdeal(); case "pdbx_model_Cartn_z_ideal": return getPdbxModelCartnZIdeal(); case "pdbx_stereo_config": return getPdbxStereoConfig(); case "pdbx_aromatic_flag": return getPdbxAromaticFlag(); case "pdbx_leaving_atom_flag": return getPdbxLeavingAtomFlag(); case "pdbx_residue_numbering": return getPdbxResidueNumbering(); case "pdbx_polymer_type": return getPdbxPolymerType(); case "pdbx_ref_id": return getPdbxRefId(); case "pdbx_component_id": return getPdbxComponentId(); case "pdbx_component_entity_id": return getPdbxComponentEntityId(); case "pdbx_stnd_atom_id": return getPdbxStndAtomId(); case "pdbx_backbone_atom_flag": return getPdbxBackboneAtomFlag(); case "pdbx_n_terminal_atom_flag": return getPdbxNTerminalAtomFlag(); case "pdbx_c_terminal_atom_flag": return getPdbxCTerminalAtomFlag(); default: return new DelegatingColumn(column); } } /** * An alternative identifier for the atom. This data item would be * used in cases where alternative nomenclatures exist for labelling * atoms in a group. * @return StrColumn */ public StrColumn getAltAtomId() { return delegate.getColumn("alt_atom_id", DelegatingStrColumn::new); } /** * The value of _chem_comp_atom.atom_id must uniquely identify * each atom in each monomer in the CHEM_COMP_ATOM list. * * The atom identifiers need not be unique over all atoms in the * data block; they need only be unique for each atom in a * component. * * Note that this item need not be a number; it can be any unique * identifier. * @return StrColumn */ public StrColumn getAtomId() { return delegate.getColumn("atom_id", DelegatingStrColumn::new); } /** * The net integer charge assigned to this atom. This is the * formal charge assignment normally found in chemical diagrams. * @return IntColumn */ public IntColumn getCharge() { return delegate.getColumn("charge", DelegatingIntColumn::new); } /** * The x component of the coordinates for this atom in this * component specified as orthogonal angstroms. The choice of * reference axis frame for the coordinates is arbitrary. * * The set of coordinates input for the entity here is intended to * correspond to the atomic model used to generate restraints for * structure refinement, not to atom sites in the ATOM_SITE * list. * @return FloatColumn */ public FloatColumn getModelCartnX() { return delegate.getColumn("model_Cartn_x", DelegatingFloatColumn::new); } /** * The standard uncertainty (estimated standard deviation) * of _chem_comp_atom.model_Cartn_x. * @return FloatColumn */ public FloatColumn getModelCartnXEsd() { return delegate.getColumn("model_Cartn_x_esd", DelegatingFloatColumn::new); } /** * The y component of the coordinates for this atom in this * component specified as orthogonal angstroms. The choice of * reference axis frame for the coordinates is arbitrary. * * The set of coordinates input for the entity here is intended to * correspond to the atomic model used to generate restraints for * structure refinement, not to atom sites in the ATOM_SITE * list. * @return FloatColumn */ public FloatColumn getModelCartnY() { return delegate.getColumn("model_Cartn_y", DelegatingFloatColumn::new); } /** * The standard uncertainty (estimated standard deviation) * of _chem_comp_atom.model_Cartn_y. * @return FloatColumn */ public FloatColumn getModelCartnYEsd() { return delegate.getColumn("model_Cartn_y_esd", DelegatingFloatColumn::new); } /** * The z component of the coordinates for this atom in this * component specified as orthogonal angstroms. The choice of * reference axis frame for the coordinates is arbitrary. * * The set of coordinates input for the entity here is intended to * correspond to the atomic model used to generate restraints for * structure refinement, not to atom sites in the ATOM_SITE * list. * @return FloatColumn */ public FloatColumn getModelCartnZ() { return delegate.getColumn("model_Cartn_z", DelegatingFloatColumn::new); } /** * The standard uncertainty (estimated standard deviation) * of _chem_comp_atom.model_Cartn_z. * @return FloatColumn */ public FloatColumn getModelCartnZEsd() { return delegate.getColumn("model_Cartn_z_esd", DelegatingFloatColumn::new); } /** * This data item is a pointer to _chem_comp.id in the CHEM_COMP * category. * @return StrColumn */ public StrColumn getCompId() { return delegate.getColumn("comp_id", DelegatingStrColumn::new); } /** * The partial charge assigned to this atom. * @return FloatColumn */ public FloatColumn getPartialCharge() { return delegate.getColumn("partial_charge", DelegatingFloatColumn::new); } /** * This data item assigns the atom to a substructure of the * component, if appropriate. * @return StrColumn */ public StrColumn getSubstructCode() { return delegate.getColumn("substruct_code", DelegatingStrColumn::new); } /** * The code used to identify the atom species representing * this atom type. Normally this code is the element * symbol. * @return StrColumn */ public StrColumn getTypeSymbol() { return delegate.getColumn("type_symbol", DelegatingStrColumn::new); } /** * Atom name alignment offset in PDB atom field. * @return IntColumn */ public IntColumn getPdbxAlign() { return delegate.getColumn("pdbx_align", DelegatingIntColumn::new); } /** * Ordinal index for the component atom list. * @return IntColumn */ public IntColumn getPdbxOrdinal() { return delegate.getColumn("pdbx_ordinal", DelegatingIntColumn::new); } /** * The atom identifier in the subcomponent where a * larger component has been divided subcomponents. * @return StrColumn */ public StrColumn getPdbxComponentAtomId() { return delegate.getColumn("pdbx_component_atom_id", DelegatingStrColumn::new); } /** * The component identifier for the subcomponent where a * larger component has been divided subcomponents. * @return StrColumn */ public StrColumn getPdbxComponentCompId() { return delegate.getColumn("pdbx_component_comp_id", DelegatingStrColumn::new); } /** * An alternative identifier for the atom. This data item would be * used in cases where alternative nomenclatures exist for labelling * atoms in a group. * @return StrColumn */ public StrColumn getPdbxAltAtomId() { return delegate.getColumn("pdbx_alt_atom_id", DelegatingStrColumn::new); } /** * An alternative identifier for the atom. This data item would be * used in cases where alternative nomenclatures exist for labelling * atoms in a group. * @return StrColumn */ public StrColumn getPdbxAltCompId() { return delegate.getColumn("pdbx_alt_comp_id", DelegatingStrColumn::new); } /** * An alternative x component of the coordinates for this atom in this * component specified as orthogonal angstroms. * @return FloatColumn */ public FloatColumn getPdbxModelCartnXIdeal() { return delegate.getColumn("pdbx_model_Cartn_x_ideal", DelegatingFloatColumn::new); } /** * An alternative y component of the coordinates for this atom in this * component specified as orthogonal angstroms. * @return FloatColumn */ public FloatColumn getPdbxModelCartnYIdeal() { return delegate.getColumn("pdbx_model_Cartn_y_ideal", DelegatingFloatColumn::new); } /** * An alternative z component of the coordinates for this atom in this * component specified as orthogonal angstroms. * @return FloatColumn */ public FloatColumn getPdbxModelCartnZIdeal() { return delegate.getColumn("pdbx_model_Cartn_z_ideal", DelegatingFloatColumn::new); } /** * The chiral configuration of the atom that is a chiral center. * @return StrColumn */ public StrColumn getPdbxStereoConfig() { return delegate.getColumn("pdbx_stereo_config", DelegatingStrColumn::new); } /** * A flag indicating an aromatic atom. * @return StrColumn */ public StrColumn getPdbxAromaticFlag() { return delegate.getColumn("pdbx_aromatic_flag", DelegatingStrColumn::new); } /** * A flag indicating a leaving atom. * @return StrColumn */ public StrColumn getPdbxLeavingAtomFlag() { return delegate.getColumn("pdbx_leaving_atom_flag", DelegatingStrColumn::new); } /** * Preferred residue numbering in the BIRD definition. * @return IntColumn */ public IntColumn getPdbxResidueNumbering() { return delegate.getColumn("pdbx_residue_numbering", DelegatingIntColumn::new); } /** * Is the atom in a polymer or non-polymer subcomponent in the BIRD definition. * @return StrColumn */ public StrColumn getPdbxPolymerType() { return delegate.getColumn("pdbx_polymer_type", DelegatingStrColumn::new); } /** * A reference to _pdbx_reference_entity_list.ref_entity_id * @return StrColumn */ public StrColumn getPdbxRefId() { return delegate.getColumn("pdbx_ref_id", DelegatingStrColumn::new); } /** * A reference to _pdbx_reference_entity_list.component_id * @return IntColumn */ public IntColumn getPdbxComponentId() { return delegate.getColumn("pdbx_component_id", DelegatingIntColumn::new); } /** * A reference to entity identifier in data category * pdbx_chem_comp_subcomponent_entity_list. * @return IntColumn */ public IntColumn getPdbxComponentEntityId() { return delegate.getColumn("pdbx_component_entity_id", DelegatingIntColumn::new); } /** * A standard identifier for the atom. This data item is used when * IUPAC/IUBMB nomenclature exists for labeling atoms. * @return StrColumn */ public StrColumn getPdbxStndAtomId() { return delegate.getColumn("pdbx_stnd_atom_id", DelegatingStrColumn::new); } /** * A flag indicating the backbone atoms in polypeptide units. * @return StrColumn */ public StrColumn getPdbxBackboneAtomFlag() { return delegate.getColumn("pdbx_backbone_atom_flag", DelegatingStrColumn::new); } /** * A flag indicating the N-terminal group atoms in polypeptide units. * @return StrColumn */ public StrColumn getPdbxNTerminalAtomFlag() { return delegate.getColumn("pdbx_n_terminal_atom_flag", DelegatingStrColumn::new); } /** * A flag indicating the C-terminal group atoms in polypeptide units. * @return StrColumn */ public StrColumn getPdbxCTerminalAtomFlag() { return delegate.getColumn("pdbx_c_terminal_atom_flag", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/ChemCompBond.java000066400000000000000000000074721476632315300307720ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the CHEM_COMP_BOND category record details about * the bonds between atoms in a chemical component. Target values * may be specified as bond orders, as a distance between the two * atoms, or both. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class ChemCompBond extends DelegatingCategory { public ChemCompBond(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "atom_id_1": return getAtomId1(); case "atom_id_2": return getAtomId2(); case "comp_id": return getCompId(); case "value_order": return getValueOrder(); case "value_dist": return getValueDist(); case "value_dist_esd": return getValueDistEsd(); case "pdbx_ordinal": return getPdbxOrdinal(); case "pdbx_stereo_config": return getPdbxStereoConfig(); case "pdbx_aromatic_flag": return getPdbxAromaticFlag(); default: return new DelegatingColumn(column); } } /** * The ID of the first of the two atoms that define the bond. * * This data item is a pointer to _chem_comp_atom.atom_id in the * CHEM_COMP_ATOM category. * @return StrColumn */ public StrColumn getAtomId1() { return delegate.getColumn("atom_id_1", DelegatingStrColumn::new); } /** * The ID of the second of the two atoms that define the bond. * * This data item is a pointer to _chem_comp_atom.atom_id in the * CHEM_COMP_ATOM category. * @return StrColumn */ public StrColumn getAtomId2() { return delegate.getColumn("atom_id_2", DelegatingStrColumn::new); } /** * This data item is a pointer to _chem_comp.id in the CHEM_COMP * category. * @return StrColumn */ public StrColumn getCompId() { return delegate.getColumn("comp_id", DelegatingStrColumn::new); } /** * The value that should be taken as the target for the chemical * bond associated with the specified atoms, expressed as a bond * order. * @return StrColumn */ public StrColumn getValueOrder() { return delegate.getColumn("value_order", DelegatingStrColumn::new); } /** * The value that should be taken as the target for the chemical * bond associated with the specified atoms, expressed as a * distance. * @return FloatColumn */ public FloatColumn getValueDist() { return delegate.getColumn("value_dist", DelegatingFloatColumn::new); } /** * The standard uncertainty (estimated standard deviation) * of _chem_comp_bond.value_dist. * @return FloatColumn */ public FloatColumn getValueDistEsd() { return delegate.getColumn("value_dist_esd", DelegatingFloatColumn::new); } /** * Ordinal index for the component bond list. * @return IntColumn */ public IntColumn getPdbxOrdinal() { return delegate.getColumn("pdbx_ordinal", DelegatingIntColumn::new); } /** * Stereochemical configuration across a double bond. * @return StrColumn */ public StrColumn getPdbxStereoConfig() { return delegate.getColumn("pdbx_stereo_config", DelegatingStrColumn::new); } /** * A flag indicating an aromatic bond. * @return StrColumn */ public StrColumn getPdbxAromaticFlag() { return delegate.getColumn("pdbx_aromatic_flag", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/ChemCompChir.java000066400000000000000000000105111476632315300307610ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the CHEM_COMP_CHIR category provide details about * the chiral centres in a chemical component. The atoms bonded * to the chiral atom are specified in the CHEM_COMP_CHIR_ATOM * category. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class ChemCompChir extends DelegatingCategory { public ChemCompChir(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "atom_id": return getAtomId(); case "atom_config": return getAtomConfig(); case "id": return getId(); case "comp_id": return getCompId(); case "number_atoms_all": return getNumberAtomsAll(); case "number_atoms_nh": return getNumberAtomsNh(); case "volume_flag": return getVolumeFlag(); case "volume_three": return getVolumeThree(); case "volume_three_esd": return getVolumeThreeEsd(); default: return new DelegatingColumn(column); } } /** * The ID of the atom that is a chiral centre. * * This data item is a pointer to _chem_comp_atom.atom_id in the * CHEM_COMP_ATOM category. * @return StrColumn */ public StrColumn getAtomId() { return delegate.getColumn("atom_id", DelegatingStrColumn::new); } /** * The chiral configuration of the atom that is a chiral centre. * @return StrColumn */ public StrColumn getAtomConfig() { return delegate.getColumn("atom_config", DelegatingStrColumn::new); } /** * The value of _chem_comp_chir.id must uniquely identify a record * in the CHEM_COMP_CHIR list. * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * This data item is a pointer to _chem_comp.id in the CHEM_COMP * category. * @return StrColumn */ public StrColumn getCompId() { return delegate.getColumn("comp_id", DelegatingStrColumn::new); } /** * The total number of atoms bonded to the atom specified by * _chem_comp_chir.atom_id. * @return IntColumn */ public IntColumn getNumberAtomsAll() { return delegate.getColumn("number_atoms_all", DelegatingIntColumn::new); } /** * The number of non-hydrogen atoms bonded to the atom specified by * _chem_comp_chir.atom_id. * @return IntColumn */ public IntColumn getNumberAtomsNh() { return delegate.getColumn("number_atoms_nh", DelegatingIntColumn::new); } /** * A flag to indicate whether a chiral volume should match the * standard value in both magnitude and sign, or in magnitude only. * @return StrColumn */ public StrColumn getVolumeFlag() { return delegate.getColumn("volume_flag", DelegatingStrColumn::new); } /** * The chiral volume, V~c~, for chiral centres that involve a chiral * atom bonded to three non-hydrogen atoms and one hydrogen atom. * * V~c~ = V1 * (V2 X V3) * * V1 = the vector distance from the atom specified by * _chem_comp_chir.atom_id to the first atom in the * CHEM_COMP_CHIR_ATOM list * V2 = the vector distance from the atom specified by * _chem_comp_chir.atom_id to the second atom in the * CHEM_COMP_CHIR_ATOM list * V3 = the vector distance from the atom specified by * _chem_comp_chir.atom_id to the third atom in the * CHEM_COMP_CHIR_ATOM list * * = the vector dot product * X = the vector cross product * @return FloatColumn */ public FloatColumn getVolumeThree() { return delegate.getColumn("volume_three", DelegatingFloatColumn::new); } /** * The standard uncertainty (estimated standard deviation) * of _chem_comp_chir.volume_three. * @return FloatColumn */ public FloatColumn getVolumeThreeEsd() { return delegate.getColumn("volume_three_esd", DelegatingFloatColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/ChemCompChirAtom.java000066400000000000000000000037751476632315300316200ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the CHEM_COMP_CHIR_ATOM category enumerate the * atoms bonded to a chiral atom within a chemical component. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class ChemCompChirAtom extends DelegatingCategory { public ChemCompChirAtom(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "atom_id": return getAtomId(); case "chir_id": return getChirId(); case "comp_id": return getCompId(); case "dev": return getDev(); default: return new DelegatingColumn(column); } } /** * The ID of an atom bonded to the chiral atom. * * This data item is a pointer to _chem_comp_atom.atom_id in the * CHEM_COMP_ATOM category. * @return StrColumn */ public StrColumn getAtomId() { return delegate.getColumn("atom_id", DelegatingStrColumn::new); } /** * This data item is a pointer to _chem_comp_chir.id in the * CHEM_COMP_CHIR category. * @return StrColumn */ public StrColumn getChirId() { return delegate.getColumn("chir_id", DelegatingStrColumn::new); } /** * This data item is a pointer to _chem_comp.id in the * CHEM_COMP category. * @return StrColumn */ public StrColumn getCompId() { return delegate.getColumn("comp_id", DelegatingStrColumn::new); } /** * The standard uncertainty (estimated standard deviation) * of the position of this atom from the plane defined by * all of the atoms in the plane. * @return FloatColumn */ public FloatColumn getDev() { return delegate.getColumn("dev", DelegatingFloatColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/ChemCompLink.java000066400000000000000000000040471476632315300310000ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the CHEM_COMP_LINK category give details about * the links between chemical components. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class ChemCompLink extends DelegatingCategory { public ChemCompLink(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "link_id": return getLinkId(); case "details": return getDetails(); case "type_comp_1": return getTypeComp1(); case "type_comp_2": return getTypeComp2(); default: return new DelegatingColumn(column); } } /** * This data item is a pointer to _chem_link.id in the * CHEM_LINK category. * @return StrColumn */ public StrColumn getLinkId() { return delegate.getColumn("link_id", DelegatingStrColumn::new); } /** * A description of special aspects of a link between * chemical components in the structure. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } /** * The type of the first of the two components joined by the * link. * * This data item is a pointer to _chem_comp.type in the CHEM_COMP * category. * @return StrColumn */ public StrColumn getTypeComp1() { return delegate.getColumn("type_comp_1", DelegatingStrColumn::new); } /** * The type of the second of the two components joined by the * link. * * This data item is a pointer to _chem_comp.type in the CHEM_COMP * category. * @return StrColumn */ public StrColumn getTypeComp2() { return delegate.getColumn("type_comp_2", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/ChemCompPlane.java000066400000000000000000000036301476632315300311370ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the CHEM_COMP_PLANE category provide identifiers * for the planes in a chemical component. The atoms in the plane * are specified in the CHEM_COMP_PLANE_ATOM category. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class ChemCompPlane extends DelegatingCategory { public ChemCompPlane(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "comp_id": return getCompId(); case "number_atoms_all": return getNumberAtomsAll(); case "number_atoms_nh": return getNumberAtomsNh(); default: return new DelegatingColumn(column); } } /** * The value of _chem_comp_plane.id must uniquely identify a record * in the CHEM_COMP_PLANE list. * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * This data item is a pointer to _chem_comp.id in the CHEM_COMP * category. * @return StrColumn */ public StrColumn getCompId() { return delegate.getColumn("comp_id", DelegatingStrColumn::new); } /** * The total number of atoms in the plane. * @return IntColumn */ public IntColumn getNumberAtomsAll() { return delegate.getColumn("number_atoms_all", DelegatingIntColumn::new); } /** * The number of non-hydrogen atoms in the plane. * @return IntColumn */ public IntColumn getNumberAtomsNh() { return delegate.getColumn("number_atoms_nh", DelegatingIntColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/ChemCompPlaneAtom.java000066400000000000000000000037071476632315300317650ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the CHEM_COMP_PLANE_ATOM category enumerate the * atoms in a plane within a chemical component. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class ChemCompPlaneAtom extends DelegatingCategory { public ChemCompPlaneAtom(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "atom_id": return getAtomId(); case "comp_id": return getCompId(); case "plane_id": return getPlaneId(); case "dist_esd": return getDistEsd(); default: return new DelegatingColumn(column); } } /** * The ID of an atom involved in the plane. * * This data item is a pointer to _chem_comp_atom.atom_id in the * CHEM_COMP_ATOM category. * @return StrColumn */ public StrColumn getAtomId() { return delegate.getColumn("atom_id", DelegatingStrColumn::new); } /** * This data item is a pointer to _chem_comp.id in the CHEM_COMP * category. * @return StrColumn */ public StrColumn getCompId() { return delegate.getColumn("comp_id", DelegatingStrColumn::new); } /** * This data item is a pointer to _chem_comp_plane.id in the * CHEM_COMP_PLANE category. * @return StrColumn */ public StrColumn getPlaneId() { return delegate.getColumn("plane_id", DelegatingStrColumn::new); } /** * This data item is the standard deviation of the * out-of-plane distance for this atom. * @return FloatColumn */ public FloatColumn getDistEsd() { return delegate.getColumn("dist_esd", DelegatingFloatColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/ChemCompTor.java000066400000000000000000000057611476632315300306530ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the CHEM_COMP_TOR category record details about * the torsion angles in a chemical component. As torsion angles * can have more than one target value, the target values are * specified in the CHEM_COMP_TOR_VALUE category. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class ChemCompTor extends DelegatingCategory { public ChemCompTor(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "atom_id_1": return getAtomId1(); case "atom_id_2": return getAtomId2(); case "atom_id_3": return getAtomId3(); case "atom_id_4": return getAtomId4(); case "id": return getId(); case "comp_id": return getCompId(); default: return new DelegatingColumn(column); } } /** * The ID of the first of the four atoms that define the torsion * angle. * * This data item is a pointer to _chem_comp_atom.atom_id in the * CHEM_COMP_ATOM category. * @return StrColumn */ public StrColumn getAtomId1() { return delegate.getColumn("atom_id_1", DelegatingStrColumn::new); } /** * The ID of the second of the four atoms that define the torsion * angle. * * This data item is a pointer to _chem_comp_atom.atom_id in the * CHEM_COMP_ATOM category. * @return StrColumn */ public StrColumn getAtomId2() { return delegate.getColumn("atom_id_2", DelegatingStrColumn::new); } /** * The ID of the third of the four atoms that define the torsion * angle. * * This data item is a pointer to _chem_comp_atom.atom_id in the * CHEM_COMP_ATOM category. * @return StrColumn */ public StrColumn getAtomId3() { return delegate.getColumn("atom_id_3", DelegatingStrColumn::new); } /** * The ID of the fourth of the four atoms that define the torsion * angle. * * This data item is a pointer to _chem_comp_atom.atom_id in the * CHEM_COMP_ATOM category. * @return StrColumn */ public StrColumn getAtomId4() { return delegate.getColumn("atom_id_4", DelegatingStrColumn::new); } /** * The value of _chem_comp_tor.id must uniquely identify a * record in the CHEM_COMP_TOR list. * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * This data item is a pointer to _chem_comp.id in the CHEM_COMP * category. * @return StrColumn */ public StrColumn getCompId() { return delegate.getColumn("comp_id", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/ChemCompTorValue.java000066400000000000000000000064341476632315300316460ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the CHEM_COMP_TOR_VALUE category record details * about the target values for the torsion angles enumerated in the * CHEM_COMP_TOR list. Target values may be specified as angles * in degrees, as a distance between the first and fourth atoms, or * both. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class ChemCompTorValue extends DelegatingCategory { public ChemCompTorValue(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "comp_id": return getCompId(); case "tor_id": return getTorId(); case "angle": return getAngle(); case "angle_esd": return getAngleEsd(); case "dist": return getDist(); case "dist_esd": return getDistEsd(); default: return new DelegatingColumn(column); } } /** * This data item is a pointer to _chem_comp_atom.comp_id in the * CHEM_COMP_ATOM category. * @return StrColumn */ public StrColumn getCompId() { return delegate.getColumn("comp_id", DelegatingStrColumn::new); } /** * This data item is a pointer to _chem_comp_tor.id in the * CHEM_COMP_TOR category. * @return StrColumn */ public StrColumn getTorId() { return delegate.getColumn("tor_id", DelegatingStrColumn::new); } /** * A value that should be taken as a potential target value for the * torsion angle associated with the specified atoms, expressed in * degrees. * @return FloatColumn */ public FloatColumn getAngle() { return delegate.getColumn("angle", DelegatingFloatColumn::new); } /** * The standard uncertainty (estimated standard deviation) * of _chem_comp_tor_value.angle. * @return FloatColumn */ public FloatColumn getAngleEsd() { return delegate.getColumn("angle_esd", DelegatingFloatColumn::new); } /** * A value that should be taken as a potential target value for the * torsion angle associated with the specified atoms, expressed as * the distance between the atoms specified by * _chem_comp_tor.atom_id_1 and _chem_comp_tor.atom_id_4 in the * referenced record in the CHEM_COMP_TOR list. Note that the * torsion angle cannot be fully specified by a distance (for * instance, a torsion angle of -60 degree will yield the same * distance as a 60 degree angle). However, the distance * specification can be useful for refinement in situations * in which the angle is already close to the desired value. * @return FloatColumn */ public FloatColumn getDist() { return delegate.getColumn("dist", DelegatingFloatColumn::new); } /** * The standard uncertainty (estimated standard deviation) * of _chem_comp_tor_value.dist. * @return FloatColumn */ public FloatColumn getDistEsd() { return delegate.getColumn("dist_esd", DelegatingFloatColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/ChemLink.java000066400000000000000000000023441476632315300301570ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the CHEM_LINK category give details about * the links between chemical components. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class ChemLink extends DelegatingCategory { public ChemLink(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "details": return getDetails(); default: return new DelegatingColumn(column); } } /** * The value of _chem_link.id must uniquely identify each * item in the CHEM_LINK list. * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * A description of special aspects of a link between * chemical components in the structure. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/ChemLinkAngle.java000066400000000000000000000124411476632315300311250ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the CHEM_LINK_ANGLE category record details * about angles in a link between chemical components. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class ChemLinkAngle extends DelegatingCategory { public ChemLinkAngle(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "atom_1_comp_id": return getAtom1CompId(); case "atom_2_comp_id": return getAtom2CompId(); case "atom_3_comp_id": return getAtom3CompId(); case "atom_id_1": return getAtomId1(); case "atom_id_2": return getAtomId2(); case "atom_id_3": return getAtomId3(); case "link_id": return getLinkId(); case "value_angle": return getValueAngle(); case "value_angle_esd": return getValueAngleEsd(); case "value_dist": return getValueDist(); case "value_dist_esd": return getValueDistEsd(); default: return new DelegatingColumn(column); } } /** * This data item indicates whether atom 1 is found in the first * or the second of the two components connected by the link. * @return StrColumn */ public StrColumn getAtom1CompId() { return delegate.getColumn("atom_1_comp_id", DelegatingStrColumn::new); } /** * This data item indicates whether atom 2 is found in the first * or the second of the two components connected by the link. * @return StrColumn */ public StrColumn getAtom2CompId() { return delegate.getColumn("atom_2_comp_id", DelegatingStrColumn::new); } /** * This data item indicates whether atom 3 is found in the first * or the second of the two components connected by the link. * @return StrColumn */ public StrColumn getAtom3CompId() { return delegate.getColumn("atom_3_comp_id", DelegatingStrColumn::new); } /** * The ID of the first of the three atoms that define the angle. * * An atom with this ID must exist in the component of the type * specified by _chem_comp_link.type_comp_1 (or * _chem_comp_link.type_comp_2, where the appropriate data item * is indicated by the value of _chem_comp_angle.atom_1_comp_id). * @return StrColumn */ public StrColumn getAtomId1() { return delegate.getColumn("atom_id_1", DelegatingStrColumn::new); } /** * The ID of the second of the three atoms that define the angle. * The second atom is taken to be the apex of the angle. * * An atom with this ID must exist in the component of the type * specified by _chem_comp_link.type_comp_1 (or * _chem_comp_link.type_comp_2, where the appropriate data item * is indicated by the value of _chem_comp_angle.atom_2_comp_id). * @return StrColumn */ public StrColumn getAtomId2() { return delegate.getColumn("atom_id_2", DelegatingStrColumn::new); } /** * The ID of the third of the three atoms that define the angle. * * An atom with this ID must exist in the component of the type * specified by _chem_comp_link.type_comp_1 (or * _chem_comp_link.type_comp_2, where the appropriate data item * is indicated by the value of _chem_comp_angle.atom_3_comp_id). * @return StrColumn */ public StrColumn getAtomId3() { return delegate.getColumn("atom_id_3", DelegatingStrColumn::new); } /** * This data item is a pointer to _chem_link.id in the CHEM_LINK * category. * @return StrColumn */ public StrColumn getLinkId() { return delegate.getColumn("link_id", DelegatingStrColumn::new); } /** * The value that should be taken as the target value for the angle * associated with the specified atoms, expressed in degrees. * @return FloatColumn */ public FloatColumn getValueAngle() { return delegate.getColumn("value_angle", DelegatingFloatColumn::new); } /** * The standard uncertainty (estimated standard deviation) * of _chem_link_angle.value_angle. * @return FloatColumn */ public FloatColumn getValueAngleEsd() { return delegate.getColumn("value_angle_esd", DelegatingFloatColumn::new); } /** * The value that should be taken as the target value for the angle * associated with the specified atoms, expressed as the distance * between the atoms specified by _chem_comp_angle.atom_id_1 and * _chem_comp_angle.atom_id_3. * @return FloatColumn */ public FloatColumn getValueDist() { return delegate.getColumn("value_dist", DelegatingFloatColumn::new); } /** * The standard uncertainty (estimated standard deviation) * of _chem_comp_angle.value_dist. * @return FloatColumn */ public FloatColumn getValueDistEsd() { return delegate.getColumn("value_dist_esd", DelegatingFloatColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/ChemLinkBond.java000066400000000000000000000072441476632315300307660ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the CHEM_LINK_BOND category record details about * bonds in a link between components in the chemical structure. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class ChemLinkBond extends DelegatingCategory { public ChemLinkBond(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "atom_1_comp_id": return getAtom1CompId(); case "atom_2_comp_id": return getAtom2CompId(); case "atom_id_1": return getAtomId1(); case "atom_id_2": return getAtomId2(); case "link_id": return getLinkId(); case "value_dist": return getValueDist(); case "value_dist_esd": return getValueDistEsd(); case "value_order": return getValueOrder(); default: return new DelegatingColumn(column); } } /** * This data item indicates whether atom 1 is found in the first * or the second of the two components connected by the link. * @return StrColumn */ public StrColumn getAtom1CompId() { return delegate.getColumn("atom_1_comp_id", DelegatingStrColumn::new); } /** * This data item indicates whether atom 2 is found in the first * or the second of the two chemical components connected by * the link. * @return StrColumn */ public StrColumn getAtom2CompId() { return delegate.getColumn("atom_2_comp_id", DelegatingStrColumn::new); } /** * The ID of the first of the two atoms that define the bond. * * As this data item does not point to a specific atom in a * specific chemical component, it is not a child in the * linkage sense. * @return StrColumn */ public StrColumn getAtomId1() { return delegate.getColumn("atom_id_1", DelegatingStrColumn::new); } /** * The ID of the second of the two atoms that define the bond. * * As this data item does not point to a specific atom in a * specific component, it is not a child in the linkage sense. * @return StrColumn */ public StrColumn getAtomId2() { return delegate.getColumn("atom_id_2", DelegatingStrColumn::new); } /** * This data item is a pointer to _chem_link.id in the CHEM_LINK * category. * @return StrColumn */ public StrColumn getLinkId() { return delegate.getColumn("link_id", DelegatingStrColumn::new); } /** * The value that should be taken as the target for the chemical * bond associated with the specified atoms, expressed as a * distance. * @return FloatColumn */ public FloatColumn getValueDist() { return delegate.getColumn("value_dist", DelegatingFloatColumn::new); } /** * The standard uncertainty (estimated standard deviation) * of _chem_link_bond.value_dist. * @return FloatColumn */ public FloatColumn getValueDistEsd() { return delegate.getColumn("value_dist_esd", DelegatingFloatColumn::new); } /** * The value that should be taken as the target for the chemical * bond associated with the specified atoms, expressed as a bond * order. * @return StrColumn */ public StrColumn getValueOrder() { return delegate.getColumn("value_order", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/ChemLinkChir.java000066400000000000000000000114151476632315300307640ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the CHEM_LINK_CHIR category provide details about * the chiral centres in a link between two chemical components. * The atoms bonded to the chiral atom are specified in the * CHEM_LINK_CHIR_ATOM category. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class ChemLinkChir extends DelegatingCategory { public ChemLinkChir(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "atom_comp_id": return getAtomCompId(); case "atom_id": return getAtomId(); case "atom_config": return getAtomConfig(); case "id": return getId(); case "link_id": return getLinkId(); case "number_atoms_all": return getNumberAtomsAll(); case "number_atoms_nh": return getNumberAtomsNh(); case "volume_flag": return getVolumeFlag(); case "volume_three": return getVolumeThree(); case "volume_three_esd": return getVolumeThreeEsd(); default: return new DelegatingColumn(column); } } /** * This data item indicates whether the chiral atom is found in the * first or the second of the two components connected by the * link. * @return StrColumn */ public StrColumn getAtomCompId() { return delegate.getColumn("atom_comp_id", DelegatingStrColumn::new); } /** * The ID of the atom that is a chiral centre. * * As this data item does not point to a specific atom in a * specific chemical component, it is not a child in the linkage * sense. * @return StrColumn */ public StrColumn getAtomId() { return delegate.getColumn("atom_id", DelegatingStrColumn::new); } /** * The chiral configuration of the atom that is a chiral centre. * @return StrColumn */ public StrColumn getAtomConfig() { return delegate.getColumn("atom_config", DelegatingStrColumn::new); } /** * The value of _chem_link_chir.id must uniquely identify a record * in the CHEM_LINK_CHIR list. * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * This data item is a pointer to _chem_link.id in the CHEM_LINK * category. * @return StrColumn */ public StrColumn getLinkId() { return delegate.getColumn("link_id", DelegatingStrColumn::new); } /** * The total number of atoms bonded to the atom specified by * _chem_link_chir.atom_id. * @return IntColumn */ public IntColumn getNumberAtomsAll() { return delegate.getColumn("number_atoms_all", DelegatingIntColumn::new); } /** * The number of non-hydrogen atoms bonded to the atom specified by * _chem_link_chir.atom_id. * @return IntColumn */ public IntColumn getNumberAtomsNh() { return delegate.getColumn("number_atoms_nh", DelegatingIntColumn::new); } /** * A flag to indicate whether a chiral volume should match the * standard value in both magnitude and sign, or in magnitude only. * @return StrColumn */ public StrColumn getVolumeFlag() { return delegate.getColumn("volume_flag", DelegatingStrColumn::new); } /** * The chiral volume, V(c), for chiral centres that involve a chiral * atom bonded to three non-hydrogen atoms and one hydrogen atom. * * V~c~ = V1 * (V2 X V3) * * V1 = the vector distance from the atom specified by * _chem_link_chir.atom_id to the first atom in the * CHEM_LINK_CHIR_ATOM list * V2 = the vector distance from the atom specified by * _chem_link_chir.atom_id to the second atom in the * CHEM_LINK_CHIR_ATOM list * V3 = the vector distance from the atom specified by * _chem_link_chir.atom_id to the third atom in the * CHEM_LINK_CHIR_ATOM list * * = the vector dot product * X = the vector cross product * @return FloatColumn */ public FloatColumn getVolumeThree() { return delegate.getColumn("volume_three", DelegatingFloatColumn::new); } /** * The standard uncertainty (estimated standard deviation) * of _chem_link_chir.volume_three. * @return FloatColumn */ public FloatColumn getVolumeThreeEsd() { return delegate.getColumn("volume_three_esd", DelegatingFloatColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/ChemLinkChirAtom.java000066400000000000000000000042401476632315300316030ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the CHEM_LINK_CHIR_ATOM category enumerate the * atoms bonded to a chiral atom in a link between two * chemical components. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class ChemLinkChirAtom extends DelegatingCategory { public ChemLinkChirAtom(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "atom_comp_id": return getAtomCompId(); case "atom_id": return getAtomId(); case "chir_id": return getChirId(); case "dev": return getDev(); default: return new DelegatingColumn(column); } } /** * This data item indicates whether the atom bonded to a chiral * atom is found in the first or the second of the two components * connected by the link. * @return StrColumn */ public StrColumn getAtomCompId() { return delegate.getColumn("atom_comp_id", DelegatingStrColumn::new); } /** * The ID of an atom bonded to the chiral atom. * * As this data item does not point to a specific atom in a * specific chemical component, it is not a child in the linkage * sense. * @return StrColumn */ public StrColumn getAtomId() { return delegate.getColumn("atom_id", DelegatingStrColumn::new); } /** * This data item is a pointer to _chem_link_chir.id in the * CHEM_LINK_CHIR category. * @return StrColumn */ public StrColumn getChirId() { return delegate.getColumn("chir_id", DelegatingStrColumn::new); } /** * The standard uncertainty (estimated standard deviation) * of the position of this atom from the plane defined by * all of the atoms in the plane. * @return FloatColumn */ public FloatColumn getDev() { return delegate.getColumn("dev", DelegatingFloatColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/ChemLinkPlane.java000066400000000000000000000036541476632315300311440ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the CHEM_LINK_PLANE category provide identifiers * for the planes in a link between two chemical components. * The atoms in the plane are specified in the CHEM_LINK_PLANE_ATOM * category. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class ChemLinkPlane extends DelegatingCategory { public ChemLinkPlane(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "link_id": return getLinkId(); case "number_atoms_all": return getNumberAtomsAll(); case "number_atoms_nh": return getNumberAtomsNh(); default: return new DelegatingColumn(column); } } /** * The value of _chem_link_plane.id must uniquely identify a record * in the CHEM_LINK_PLANE list. * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * This data item is a pointer to _chem_link.id in the CHEM_LINK * category. * @return StrColumn */ public StrColumn getLinkId() { return delegate.getColumn("link_id", DelegatingStrColumn::new); } /** * The total number of atoms in the plane. * @return IntColumn */ public IntColumn getNumberAtomsAll() { return delegate.getColumn("number_atoms_all", DelegatingIntColumn::new); } /** * The number of non-hydrogen atoms in the plane. * @return IntColumn */ public IntColumn getNumberAtomsNh() { return delegate.getColumn("number_atoms_nh", DelegatingIntColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/ChemLinkPlaneAtom.java000066400000000000000000000034221476632315300317560ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the CHEM_LINK_PLANE_ATOM category enumerate the * atoms in a plane in a link between two chemical components. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class ChemLinkPlaneAtom extends DelegatingCategory { public ChemLinkPlaneAtom(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "atom_comp_id": return getAtomCompId(); case "atom_id": return getAtomId(); case "plane_id": return getPlaneId(); default: return new DelegatingColumn(column); } } /** * This data item indicates whether the atom in a plane is found in * the first or the second of the two components connected by the * link. * @return StrColumn */ public StrColumn getAtomCompId() { return delegate.getColumn("atom_comp_id", DelegatingStrColumn::new); } /** * The ID of an atom involved in the plane. * * As this data item does not point to a specific atom in a * specific chemical component, it is not a child in the linkage * sense. * @return StrColumn */ public StrColumn getAtomId() { return delegate.getColumn("atom_id", DelegatingStrColumn::new); } /** * This data item is a pointer to _chem_link_plane.id in the * CHEM_LINK_PLANE category. * @return StrColumn */ public StrColumn getPlaneId() { return delegate.getColumn("plane_id", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/ChemLinkTor.java000066400000000000000000000112431476632315300306420ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the CHEM_LINK_TOR category record details about * the torsion angles in a link between two chemical components. * As torsion angles can have more than one target value, the * target values are specified in the CHEM_LINK_TOR_VALUE category. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class ChemLinkTor extends DelegatingCategory { public ChemLinkTor(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "atom_1_comp_id": return getAtom1CompId(); case "atom_2_comp_id": return getAtom2CompId(); case "atom_3_comp_id": return getAtom3CompId(); case "atom_4_comp_id": return getAtom4CompId(); case "atom_id_1": return getAtomId1(); case "atom_id_2": return getAtomId2(); case "atom_id_3": return getAtomId3(); case "atom_id_4": return getAtomId4(); case "id": return getId(); case "link_id": return getLinkId(); default: return new DelegatingColumn(column); } } /** * This data item indicates whether atom 1 is found in the first * or the second of the two components connected by the link. * @return StrColumn */ public StrColumn getAtom1CompId() { return delegate.getColumn("atom_1_comp_id", DelegatingStrColumn::new); } /** * This data item indicates whether atom 2 is found in the first * or the second of the two components connected by the link. * @return StrColumn */ public StrColumn getAtom2CompId() { return delegate.getColumn("atom_2_comp_id", DelegatingStrColumn::new); } /** * This data item indicates whether atom 3 is found in the first * or the second of the two components connected by the link. * @return StrColumn */ public StrColumn getAtom3CompId() { return delegate.getColumn("atom_3_comp_id", DelegatingStrColumn::new); } /** * This data item indicates whether atom 4 is found in the first * or the second of the two components connected by the link. * @return StrColumn */ public StrColumn getAtom4CompId() { return delegate.getColumn("atom_4_comp_id", DelegatingStrColumn::new); } /** * The ID of the first of the four atoms that define the torsion * angle. * * As this data item does not point to a specific atom in a * specific chemical component, it is not a child in the linkage * sense. * @return StrColumn */ public StrColumn getAtomId1() { return delegate.getColumn("atom_id_1", DelegatingStrColumn::new); } /** * The ID of the second of the four atoms that define the torsion * angle. * * As this data item does not point to a specific atom in a * specific chemical component, it is not a child in the linkage * sense. * @return StrColumn */ public StrColumn getAtomId2() { return delegate.getColumn("atom_id_2", DelegatingStrColumn::new); } /** * The ID of the third of the four atoms that define the torsion * angle. * * As this data item does not point to a specific atom in a * specific chemical component, it is not a child in the linkage * sense. * @return StrColumn */ public StrColumn getAtomId3() { return delegate.getColumn("atom_id_3", DelegatingStrColumn::new); } /** * The ID of the fourth of the four atoms that define the torsion * angle. * * As this data item does not point to a specific atom in a * specific chemical component, it is not a child in the linkage * sense. * @return StrColumn */ public StrColumn getAtomId4() { return delegate.getColumn("atom_id_4", DelegatingStrColumn::new); } /** * The value of _chem_link_tor.id must uniquely identify a * record in the CHEM_LINK_TOR list. * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * This data item is a pointer to _chem_link.id in the CHEM_LINK * category. * @return StrColumn */ public StrColumn getLinkId() { return delegate.getColumn("link_id", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/ChemLinkTorValue.java000066400000000000000000000057331476632315300316460ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the CHEM_LINK_TOR_VALUE category record details * about the target values for the torsion angles enumerated in the * CHEM_LINK_TOR list. Target values may be specified as angles * in degrees, as a distance between the first and fourth atoms, or * both. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class ChemLinkTorValue extends DelegatingCategory { public ChemLinkTorValue(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "tor_id": return getTorId(); case "angle": return getAngle(); case "angle_esd": return getAngleEsd(); case "dist": return getDist(); case "dist_esd": return getDistEsd(); default: return new DelegatingColumn(column); } } /** * This data item is a pointer to _chem_link_tor.id in the * CHEM_LINK_TOR category. * @return StrColumn */ public StrColumn getTorId() { return delegate.getColumn("tor_id", DelegatingStrColumn::new); } /** * A value that should be taken as a potential target value for the * torsion angle associated with the specified atoms, expressed in * degrees. * @return FloatColumn */ public FloatColumn getAngle() { return delegate.getColumn("angle", DelegatingFloatColumn::new); } /** * The standard uncertainty (estimated standard deviation) * of _chem_link_tor_value.angle. * @return FloatColumn */ public FloatColumn getAngleEsd() { return delegate.getColumn("angle_esd", DelegatingFloatColumn::new); } /** * A value that should be taken as a potential target value for the * torsion angle associated with the specified atoms, expressed as * the distance between the atoms specified by * _chem_link_tor.atom_id_1 and _chem_link_tor.atom_id_4 in the * referenced record in the CHEM_LINK_TOR list. Note that the * torsion angle cannot be fully specified by a distance (for * instance, a torsion angle of -60 degree will yield the same * distance as a 60 degree angle). However, the distance * specification can be useful for refinement in situations in * which the angle is already close to the desired value. * @return FloatColumn */ public FloatColumn getDist() { return delegate.getColumn("dist", DelegatingFloatColumn::new); } /** * The standard uncertainty (estimated standard deviation) * of _chem_link_tor_value.dist. * @return FloatColumn */ public FloatColumn getDistEsd() { return delegate.getColumn("dist_esd", DelegatingFloatColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/Chemical.java000066400000000000000000000256571476632315300302060ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the CHEMICAL category would not in general be * used in a macromolecular CIF. See instead the ENTITY data * items. * * Data items in the CHEMICAL category record details about the * composition and chemical properties of the compounds. The * formula data items must agree with those that specify the * density, unit-cell and Z values. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class Chemical extends DelegatingCategory { public Chemical(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "entry_id": return getEntryId(); case "compound_source": return getCompoundSource(); case "melting_point": return getMeltingPoint(); case "name_common": return getNameCommon(); case "name_mineral": return getNameMineral(); case "name_structure_type": return getNameStructureType(); case "name_systematic": return getNameSystematic(); case "absolute_configuration": return getAbsoluteConfiguration(); case "melting_point_gt": return getMeltingPointGt(); case "melting_point_lt": return getMeltingPointLt(); case "optical_rotation": return getOpticalRotation(); case "properties_biological": return getPropertiesBiological(); case "properties_physical": return getPropertiesPhysical(); case "temperature_decomposition": return getTemperatureDecomposition(); case "temperature_decomposition_esd": return getTemperatureDecompositionEsd(); case "temperature_decomposition_gt": return getTemperatureDecompositionGt(); case "temperature_decomposition_lt": return getTemperatureDecompositionLt(); case "temperature_sublimation": return getTemperatureSublimation(); case "temperature_sublimation_esd": return getTemperatureSublimationEsd(); case "temperature_sublimation_gt": return getTemperatureSublimationGt(); case "temperature_sublimation_lt": return getTemperatureSublimationLt(); default: return new DelegatingColumn(column); } } /** * This data item is a pointer to _entry.id in the ENTRY category. * @return StrColumn */ public StrColumn getEntryId() { return delegate.getColumn("entry_id", DelegatingStrColumn::new); } /** * Description of the source of the compound under study, or of the * parent molecule if a simple derivative is studied. This includes * the place of discovery for minerals or the actual source of a * natural product. * @return StrColumn */ public StrColumn getCompoundSource() { return delegate.getColumn("compound_source", DelegatingStrColumn::new); } /** * The temperature in kelvins at which the crystalline solid changes * to a liquid. * @return FloatColumn */ public FloatColumn getMeltingPoint() { return delegate.getColumn("melting_point", DelegatingFloatColumn::new); } /** * Trivial name by which the compound is commonly known. * @return StrColumn */ public StrColumn getNameCommon() { return delegate.getColumn("name_common", DelegatingStrColumn::new); } /** * Mineral name accepted by the International Mineralogical * Association. Use only for natural minerals. See also * _chemical.compound_source. * @return StrColumn */ public StrColumn getNameMineral() { return delegate.getColumn("name_mineral", DelegatingStrColumn::new); } /** * Commonly used structure-type name. Usually only applied to * minerals or inorganic compounds. * @return StrColumn */ public StrColumn getNameStructureType() { return delegate.getColumn("name_structure_type", DelegatingStrColumn::new); } /** * IUPAC or Chemical Abstracts full name of the compound. * @return StrColumn */ public StrColumn getNameSystematic() { return delegate.getColumn("name_systematic", DelegatingStrColumn::new); } /** * Necessary conditions for the assignment of * _chemical.absolute_configuration are given by H. D. Flack and * G. Bernardinelli (1999, 2000). * * Ref: Flack, H. D. & Bernardinelli, G. (1999). Acta Cryst. A55, * 908-915. (http://www.iucr.org/paper?sh0129) * Flack, H. D. & Bernardinelli, G. (2000). J. Appl. Cryst. * 33, 1143-1148. (http://www.iucr.org/paper?ks0021) * @return StrColumn */ public StrColumn getAbsoluteConfiguration() { return delegate.getColumn("absolute_configuration", DelegatingStrColumn::new); } /** * A temperature in kelvins above * which the melting point (the temperature at which the * crystalline solid changes to a liquid) lies. * _chemical.melting_point_gt and _chemical.melting_point_lt * allow a range of temperatures to be given. * * _chemical.melting_point should always be used in preference * to these two items whenever possible. * @return FloatColumn */ public FloatColumn getMeltingPointGt() { return delegate.getColumn("melting_point_gt", DelegatingFloatColumn::new); } /** * A temperature in kelvins below which the melting point (the * temperature at which the crystalline solid changes to a liquid) * lies. _chemical.melting_point_gt and _chemical.melting_point_lt * allow a range of temperatures to be given. * * _chemical.melting_point should always be used in preference * to these two items whenever possible. * @return FloatColumn */ public FloatColumn getMeltingPointLt() { return delegate.getColumn("melting_point_lt", DelegatingFloatColumn::new); } /** * The optical rotation in solution of the compound is * specified in the following format: * '[\a]^TEMP^~WAVE~ = SORT (c = CONC, SOLV)' * where: * TEMP is the temperature of the measurement in degrees * Celsius, * WAVE is an indication of the wavelength of the light * used for the measurement, * CONC is the concentration of the solution given as the * mass of the substance in g in 100 ml of solution, * SORT is the signed value (preceded by a + or a - sign) * of 100.\a/(l.c), where \a is the signed optical * rotation in degrees measured in a cell of length l in * dm and c is the value of CONC as defined above, and * SOLV is the chemical formula of the solvent. * @return StrColumn */ public StrColumn getOpticalRotation() { return delegate.getColumn("optical_rotation", DelegatingStrColumn::new); } /** * A free-text description of the biological properties of the * material. * @return StrColumn */ public StrColumn getPropertiesBiological() { return delegate.getColumn("properties_biological", DelegatingStrColumn::new); } /** * A free-text description of the physical properties of the material. * @return StrColumn */ public StrColumn getPropertiesPhysical() { return delegate.getColumn("properties_physical", DelegatingStrColumn::new); } /** * The temperature in kelvins at which the solid decomposes. * @return FloatColumn */ public FloatColumn getTemperatureDecomposition() { return delegate.getColumn("temperature_decomposition", DelegatingFloatColumn::new); } /** * The estimated standard deviation of * _chemical.temperature_decomposition. * @return FloatColumn */ public FloatColumn getTemperatureDecompositionEsd() { return delegate.getColumn("temperature_decomposition_esd", DelegatingFloatColumn::new); } /** * A temperature in kelvins above which the solid is known to * decompose. _chemical.temperature_decomposition_gt and * _chemical.temperature_decomposition_lt allow * a range of temperatures to be given. * * _chemical.temperature_decomposition should always be used in * preference to these two items whenever possible. * @return FloatColumn */ public FloatColumn getTemperatureDecompositionGt() { return delegate.getColumn("temperature_decomposition_gt", DelegatingFloatColumn::new); } /** * A temperature in kelvins below which the solid is known to * decompose. _chemical.temperature_decomposition_gt and * _chemical.temperature_decomposition_lt allow * a range of temperatures to be given. * * _chemical.temperature_decomposition should always be used in * preference to these two items whenever possible. * @return FloatColumn */ public FloatColumn getTemperatureDecompositionLt() { return delegate.getColumn("temperature_decomposition_lt", DelegatingFloatColumn::new); } /** * The temperature in kelvins at which the solid sublimes. * @return FloatColumn */ public FloatColumn getTemperatureSublimation() { return delegate.getColumn("temperature_sublimation", DelegatingFloatColumn::new); } /** * The estimated standard deviation of * _chemical.temperature_sublimation. * @return FloatColumn */ public FloatColumn getTemperatureSublimationEsd() { return delegate.getColumn("temperature_sublimation_esd", DelegatingFloatColumn::new); } /** * A temperature in kelvins above which the solid is known to * sublime. _chemical.temperature_sublimation_gt and * _chemical.temperature_sublimation_lt allow a * range of temperatures to be given. * * _chemical.temperature_sublimation should always be used in * preference to these two items whenever possible. * @return FloatColumn */ public FloatColumn getTemperatureSublimationGt() { return delegate.getColumn("temperature_sublimation_gt", DelegatingFloatColumn::new); } /** * A temperature in kelvins below which the solid is known to * sublime. _chemical.temperature_sublimation_gt and * _chemical.temperature_sublimation_lt allow a * range of temperatures to be given. * * _chemical.temperature_sublimation should always be used in * preference to these two items whenever possible. * @return FloatColumn */ public FloatColumn getTemperatureSublimationLt() { return delegate.getColumn("temperature_sublimation_lt", DelegatingFloatColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/ChemicalConnAtom.java000066400000000000000000000106451476632315300316340ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the CHEMICAL_CONN_ATOM category would not, in * general, be used in a macromolecular CIF. See instead the * ENTITY data items. * * Data items in the CHEMICAL_CONN_ATOM and CHEMICAL_CONN_BOND * categories record details about the two-dimensional (2D) * chemical structure of the molecular species. They allow * a 2D chemical diagram to be reconstructed for use in a * publication or in a database search for structural and * substructural relationships. * * The CHEMICAL_CONN_ATOM data items provide information about the * chemical properties of the atoms in the structure. In cases * where crystallographic and molecular symmetry elements coincide, * they must also contain symmetry-generated atoms, so that the * CHEMICAL_CONN_ATOM and CHEMICAL_CONN_BOND data items will always * describe a complete chemical entity. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class ChemicalConnAtom extends DelegatingCategory { public ChemicalConnAtom(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "charge": return getCharge(); case "display_x": return getDisplayX(); case "display_y": return getDisplayY(); case "NCA": return getNCA(); case "NH": return getNH(); case "number": return getNumber(); case "type_symbol": return getTypeSymbol(); default: return new DelegatingColumn(column); } } /** * The net integer charge assigned to this atom. This is the * formal charge assignment normally found in chemical diagrams. * @return IntColumn */ public IntColumn getCharge() { return delegate.getColumn("charge", DelegatingIntColumn::new); } /** * The 2D Cartesian x coordinate of the position of this atom in a * recognizable chemical diagram. The coordinate origin is at the * lower left corner, the x axis is horizontal and the y axis * is vertical. The coordinates must lie in the range 0.0 to 1.0. * These coordinates can be obtained from projections of a suitable * uncluttered view of the molecular structure. * @return FloatColumn */ public FloatColumn getDisplayX() { return delegate.getColumn("display_x", DelegatingFloatColumn::new); } /** * The 2D Cartesian y coordinate of the position of this atom in a * recognizable chemical diagram. The coordinate origin is at the * lower left corner, the x axis is horizontal and the y axis * is vertical. The coordinates must lie in the range 0.0 to 1.0. * These coordinates can be obtained from projections of a suitable * uncluttered view of the molecular structure. * @return FloatColumn */ public FloatColumn getDisplayY() { return delegate.getColumn("display_y", DelegatingFloatColumn::new); } /** * The number of connected atoms excluding terminal hydrogen atoms. * @return IntColumn */ public IntColumn getNCA() { return delegate.getColumn("NCA", DelegatingIntColumn::new); } /** * The total number of hydrogen atoms attached to this atom, * regardless of whether they are included in the refinement or * the ATOM_SITE list. This number is the same as * _atom_site.attached_hydrogens only if none of the hydrogen * atoms appear in the ATOM_SITE list. * @return IntColumn */ public IntColumn getNH() { return delegate.getColumn("NH", DelegatingIntColumn::new); } /** * The chemical sequence number to be associated with this atom. * Within an ATOM_SITE list, this number must match one of * the _atom_site.chemical_conn_number values. * @return IntColumn */ public IntColumn getNumber() { return delegate.getColumn("number", DelegatingIntColumn::new); } /** * This data item is a pointer to _atom_type.symbol in the * ATOM_TYPE category. * @return StrColumn */ public StrColumn getTypeSymbol() { return delegate.getColumn("type_symbol", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/ChemicalConnBond.java000066400000000000000000000042451476632315300316150ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the CHEMICAL_CONN_BOND category would not, in * general, be used in a macromolecular CIF. See instead the * ENTITY data items. * * Data items in the CHEMICAL_CONN_ATOM and CHEMICAL_CONN_BOND * categories record details about the two-dimensional (2D) * chemical structure of the molecular species. They allow a * 2D chemical diagram to be reconstructed for use in a * publication or in a database search for structural and * substructural relationships. * * The CHEMICAL_CONN_BOND data items specify the connections * between the atoms in the CHEMICAL_CONN_ATOM list and the nature * of the chemical bond between these atoms. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class ChemicalConnBond extends DelegatingCategory { public ChemicalConnBond(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "atom_1": return getAtom1(); case "atom_2": return getAtom2(); case "type": return getType(); default: return new DelegatingColumn(column); } } /** * This data item is a pointer to _chemical_conn_atom.number in the * CHEMICAL_CONN_ATOM category. * @return IntColumn */ public IntColumn getAtom1() { return delegate.getColumn("atom_1", DelegatingIntColumn::new); } /** * This data item is a pointer to _chemical_conn_atom.number in the * CHEMICAL_CONN_ATOM category. * @return IntColumn */ public IntColumn getAtom2() { return delegate.getColumn("atom_2", DelegatingIntColumn::new); } /** * The chemical bond type associated with the connection between * the two sites _chemical_conn_bond.atom_1 and * _chemical_conn_bond.atom_2. * @return StrColumn */ public StrColumn getType() { return delegate.getColumn("type", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/ChemicalFormula.java000066400000000000000000000163551476632315300315270ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the CHEMICAL_FORMULA category would not, in * general, be used in a macromolecular CIF. See instead the * ENTITY data items. * * Data items in the CHEMICAL_FORMULA category specify the * composition and chemical properties of the compound. The formula * data items must agree with those that specify the density, * unit-cell and Z values. * * The following rules apply to the construction of the data items * _chemical_formula.analytical, _chemical_formula.structural and * _chemical_formula.sum. For the data item * _chemical_formula.moiety, the formula construction is broken up * into residues or moieties, i.e. groups of atoms that form a * molecular unit or molecular ion. The rules given below apply * within each moiety but different requirements apply to the way * that moieties are connected (see _chemical_formula.moiety). * * (1) Only recognized element symbols may be used. * * (2) Each element symbol is followed by a 'count' number. A count * of '1' may be omitted. * * (3) A space or parenthesis must separate each cluster of (element * symbol + count). * * (4) Where a group of elements is enclosed in parentheses, the * multiplier for the group must follow the closing parenthesis. * That is, all element and group multipliers are assumed to be * printed as subscripted numbers. (An exception to this rule * exists for _chemical_formula.moiety formulae where pre- and * post-multipliers are permitted for molecular units.) * * (5) Unless the elements are ordered in a manner that corresponds * to their chemical structure, as in * _chemical_formula.structural, the order of the elements within * any group or moiety should be: C, then H, then the other * elements in alphabetical order of their symbol. This is the * 'Hill' system used by Chemical Abstracts. This ordering is * used in _chemical_formula.moiety and _chemical_formula.sum. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class ChemicalFormula extends DelegatingCategory { public ChemicalFormula(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "analytical": return getAnalytical(); case "entry_id": return getEntryId(); case "iupac": return getIupac(); case "moiety": return getMoiety(); case "structural": return getStructural(); case "sum": return getSum(); case "weight": return getWeight(); case "weight_meas": return getWeightMeas(); default: return new DelegatingColumn(column); } } /** * Formula determined by standard chemical analysis including trace * elements. See the CHEMICAL_FORMULA category description for * rules for writing chemical formulae. Parentheses are used only * for standard uncertainties (estimated standard deviations). * @return StrColumn */ public StrColumn getAnalytical() { return delegate.getColumn("analytical", DelegatingStrColumn::new); } /** * This data item is a pointer to _entry.id in the ENTRY category. * @return StrColumn */ public StrColumn getEntryId() { return delegate.getColumn("entry_id", DelegatingStrColumn::new); } /** * Formula expressed in conformance with IUPAC rules for inorganic * and metal-organic compounds where these conflict with the rules * for any other CHEMICAL_FORMULA entries. Typically used for * formatting a formula in accordance with journal rules. This * should appear in the data block in addition to the most * appropriate of the other CHEMICAL_FORMULA data names. * * Ref: IUPAC (1990). Nomenclature of Inorganic Chemistry. * Oxford: Blackwell Scientific Publications. * @return StrColumn */ public StrColumn getIupac() { return delegate.getColumn("iupac", DelegatingStrColumn::new); } /** * Formula with each discrete bonded residue or ion shown as a * separate moiety. See the CHEMICAL_FORMULA category description * for rules for writing chemical formulae. In addition to the * general formulae requirements, the following rules apply: * (1) Moieties are separated by commas ','. * (2) The order of elements within a moiety follows general rule * (5) in the CHEMICAL_FORMULA category description. * (3) Parentheses are not used within moieties but may surround * a moiety. Parentheses may not be nested. * (4) Charges should be placed at the end of the moiety. The * charge '+' or '-' may be preceded by a numerical multiplier * and should be separated from the last (element symbol + * count) by a space. Pre- or post-multipliers may be used for * individual moieties. * @return StrColumn */ public StrColumn getMoiety() { return delegate.getColumn("moiety", DelegatingStrColumn::new); } /** * See the CHEMICAL_FORMULA category description for the rules for * writing chemical formulae for inorganics, organometallics, metal * complexes etc., in which bonded groups are preserved as * discrete entities within parentheses, with post-multipliers as * required. The order of the elements should give as much * information as possible about the chemical structure. * Parentheses may be used and nested as required. This formula * should correspond to the structure as actually reported, i.e. * trace elements not included in atom-type and atom-site data * should not be included in this formula (see also * _chemical_formula.analytical). * @return StrColumn */ public StrColumn getStructural() { return delegate.getColumn("structural", DelegatingStrColumn::new); } /** * See the CHEMICAL_FORMULA category description for the rules * for writing chemical formulae in which all discrete bonded * residues and ions are summed over the constituent elements, * following the ordering given in general rule (5) in the * CHEMICAL_FORMULA category description. Parentheses are not * normally used. * @return StrColumn */ public StrColumn getSum() { return delegate.getColumn("sum", DelegatingStrColumn::new); } /** * Formula mass in daltons. This mass should correspond to the * formulae given under _chemical_formula.structural, * _chemical_formula.moiety or _chemical_formula.sum and, * together with the Z value and cell parameters, should * yield the density given as _exptl_crystal.density_diffrn. * @return FloatColumn */ public FloatColumn getWeight() { return delegate.getColumn("weight", DelegatingFloatColumn::new); } /** * Formula mass in daltons measured by a non-diffraction experiment. * @return FloatColumn */ public FloatColumn getWeightMeas() { return delegate.getColumn("weight_meas", DelegatingFloatColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/Citation.java000066400000000000000000000254261476632315300302450ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the CITATION category record details about the * literature cited as being relevant to the contents of the data * block. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class Citation extends DelegatingCategory { public Citation(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "abstract": return getAbstract(); case "abstract_id_CAS": return getAbstractIdCAS(); case "book_id_ISBN": return getBookIdISBN(); case "book_publisher": return getBookPublisher(); case "book_publisher_city": return getBookPublisherCity(); case "book_title": return getBookTitle(); case "coordinate_linkage": return getCoordinateLinkage(); case "country": return getCountry(); case "database_id_Medline": return getDatabaseIdMedline(); case "details": return getDetails(); case "id": return getId(); case "journal_abbrev": return getJournalAbbrev(); case "journal_id_ASTM": return getJournalIdASTM(); case "journal_id_CSD": return getJournalIdCSD(); case "journal_id_ISSN": return getJournalIdISSN(); case "journal_full": return getJournalFull(); case "journal_issue": return getJournalIssue(); case "journal_volume": return getJournalVolume(); case "language": return getLanguage(); case "page_first": return getPageFirst(); case "page_last": return getPageLast(); case "title": return getTitle(); case "year": return getYear(); case "database_id_CSD": return getDatabaseIdCSD(); case "pdbx_database_id_DOI": return getPdbxDatabaseIdDOI(); case "pdbx_database_id_PubMed": return getPdbxDatabaseIdPubMed(); case "pdbx_database_id_patent": return getPdbxDatabaseIdPatent(); case "unpublished_flag": return getUnpublishedFlag(); default: return new DelegatingColumn(column); } } /** * Abstract for the citation. This is used most when the * citation is extracted from a bibliographic database that * contains full text or abstract information. * @return StrColumn */ public StrColumn getAbstract() { return delegate.getColumn("abstract", DelegatingStrColumn::new); } /** * The Chemical Abstracts Service (CAS) abstract identifier; * relevant for journal articles. * @return StrColumn */ public StrColumn getAbstractIdCAS() { return delegate.getColumn("abstract_id_CAS", DelegatingStrColumn::new); } /** * The International Standard Book Number (ISBN) code assigned to * the book cited; relevant for books or book chapters. * @return StrColumn */ public StrColumn getBookIdISBN() { return delegate.getColumn("book_id_ISBN", DelegatingStrColumn::new); } /** * The name of the publisher of the citation; relevant * for books or book chapters. * @return StrColumn */ public StrColumn getBookPublisher() { return delegate.getColumn("book_publisher", DelegatingStrColumn::new); } /** * The location of the publisher of the citation; relevant * for books or book chapters. * @return StrColumn */ public StrColumn getBookPublisherCity() { return delegate.getColumn("book_publisher_city", DelegatingStrColumn::new); } /** * The title of the book in which the citation appeared; relevant * for books or book chapters. * @return StrColumn */ public StrColumn getBookTitle() { return delegate.getColumn("book_title", DelegatingStrColumn::new); } /** * _citation.coordinate_linkage states whether this citation * is concerned with precisely the set of coordinates given in the * data block. If, for instance, the publication described the same * structure, but the coordinates had undergone further refinement * prior to the creation of the data block, the value of this data * item would be 'no'. * @return StrColumn */ public StrColumn getCoordinateLinkage() { return delegate.getColumn("coordinate_linkage", DelegatingStrColumn::new); } /** * The country/region of publication; relevant for books * and book chapters. * @return StrColumn */ public StrColumn getCountry() { return delegate.getColumn("country", DelegatingStrColumn::new); } /** * Accession number used by Medline to categorize a specific * bibliographic entry. * @return IntColumn */ public IntColumn getDatabaseIdMedline() { return delegate.getColumn("database_id_Medline", DelegatingIntColumn::new); } /** * A description of special aspects of the relationship * of the contents of the data block to the literature item cited. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } /** * The value of _citation.id must uniquely identify a record in the * CITATION list. * * The _citation.id 'primary' should be used to indicate the * citation that the author(s) consider to be the most pertinent to * the contents of the data block. * * Note that this item need not be a number; it can be any unique * identifier. * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * Abbreviated name of the cited journal as given in the * Chemical Abstracts Service Source Index. * @return StrColumn */ public StrColumn getJournalAbbrev() { return delegate.getColumn("journal_abbrev", DelegatingStrColumn::new); } /** * The American Society for Testing and Materials (ASTM) code * assigned to the journal cited (also referred to as the CODEN * designator of the Chemical Abstracts Service); relevant for * journal articles. * @return StrColumn */ public StrColumn getJournalIdASTM() { return delegate.getColumn("journal_id_ASTM", DelegatingStrColumn::new); } /** * The Cambridge Structural Database (CSD) code assigned to the * journal cited; relevant for journal articles. This is also the * system used at the Protein Data Bank (PDB). * @return StrColumn */ public StrColumn getJournalIdCSD() { return delegate.getColumn("journal_id_CSD", DelegatingStrColumn::new); } /** * The International Standard Serial Number (ISSN) code assigned to * the journal cited; relevant for journal articles. * @return StrColumn */ public StrColumn getJournalIdISSN() { return delegate.getColumn("journal_id_ISSN", DelegatingStrColumn::new); } /** * Full name of the cited journal; relevant for journal articles. * @return StrColumn */ public StrColumn getJournalFull() { return delegate.getColumn("journal_full", DelegatingStrColumn::new); } /** * Issue number of the journal cited; relevant for journal * articles. * @return StrColumn */ public StrColumn getJournalIssue() { return delegate.getColumn("journal_issue", DelegatingStrColumn::new); } /** * Volume number of the journal cited; relevant for journal * articles. * @return StrColumn */ public StrColumn getJournalVolume() { return delegate.getColumn("journal_volume", DelegatingStrColumn::new); } /** * Language in which the cited article is written. * @return StrColumn */ public StrColumn getLanguage() { return delegate.getColumn("language", DelegatingStrColumn::new); } /** * The first page of the citation; relevant for journal * articles, books and book chapters. * @return StrColumn */ public StrColumn getPageFirst() { return delegate.getColumn("page_first", DelegatingStrColumn::new); } /** * The last page of the citation; relevant for journal * articles, books and book chapters. * @return StrColumn */ public StrColumn getPageLast() { return delegate.getColumn("page_last", DelegatingStrColumn::new); } /** * The title of the citation; relevant for journal articles, books * and book chapters. * @return StrColumn */ public StrColumn getTitle() { return delegate.getColumn("title", DelegatingStrColumn::new); } /** * The year of the citation; relevant for journal articles, books * and book chapters. * @return IntColumn */ public IntColumn getYear() { return delegate.getColumn("year", DelegatingIntColumn::new); } /** * Identifier ('refcode') of the database record in the Cambridge * Structural Database that contains details of the cited structure. * @return StrColumn */ public StrColumn getDatabaseIdCSD() { return delegate.getColumn("database_id_CSD", DelegatingStrColumn::new); } /** * Document Object Identifier used by doi.org to uniquely * specify bibliographic entry. * @return StrColumn */ public StrColumn getPdbxDatabaseIdDOI() { return delegate.getColumn("pdbx_database_id_DOI", DelegatingStrColumn::new); } /** * Ascession number used by PubMed to categorize a specific * bibliographic entry. * @return IntColumn */ public IntColumn getPdbxDatabaseIdPubMed() { return delegate.getColumn("pdbx_database_id_PubMed", DelegatingIntColumn::new); } /** * If citation is a patent, the accession issued by a * patent office. * @return StrColumn */ public StrColumn getPdbxDatabaseIdPatent() { return delegate.getColumn("pdbx_database_id_patent", DelegatingStrColumn::new); } /** * Flag to indicate that this citation will not be published. * @return StrColumn */ public StrColumn getUnpublishedFlag() { return delegate.getColumn("unpublished_flag", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/CitationAuthor.java000066400000000000000000000040531476632315300314210ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the CITATION_AUTHOR category record details * about the authors associated with the citations in the * CITATION list. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class CitationAuthor extends DelegatingCategory { public CitationAuthor(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "citation_id": return getCitationId(); case "name": return getName(); case "ordinal": return getOrdinal(); case "identifier_ORCID": return getIdentifierORCID(); default: return new DelegatingColumn(column); } } /** * This data item is a pointer to _citation.id in the CITATION * category. * @return StrColumn */ public StrColumn getCitationId() { return delegate.getColumn("citation_id", DelegatingStrColumn::new); } /** * Name of an author of the citation; relevant for journal * articles, books and book chapters. * * The family name(s), followed by a comma and including any * dynastic components, precedes the first name(s) or initial(s). * @return StrColumn */ public StrColumn getName() { return delegate.getColumn("name", DelegatingStrColumn::new); } /** * This data item defines the order of the author's name in the * list of authors of a citation. * @return IntColumn */ public IntColumn getOrdinal() { return delegate.getColumn("ordinal", DelegatingIntColumn::new); } /** * The Open Researcher and Contributor ID (ORCID). * @return StrColumn */ public StrColumn getIdentifierORCID() { return delegate.getColumn("identifier_ORCID", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/CitationEditor.java000066400000000000000000000033671476632315300314140ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the CITATION_EDITOR category record details * about the editors associated with the books or book chapters * cited in the CITATION list. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class CitationEditor extends DelegatingCategory { public CitationEditor(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "citation_id": return getCitationId(); case "name": return getName(); case "ordinal": return getOrdinal(); default: return new DelegatingColumn(column); } } /** * This data item is a pointer to _citation.id in the CITATION * category. * @return StrColumn */ public StrColumn getCitationId() { return delegate.getColumn("citation_id", DelegatingStrColumn::new); } /** * Names of an editor of the citation; relevant for books and * book chapters. * * The family name(s), followed by a comma and including any * dynastic components, precedes the first name(s) or initial(s). * @return StrColumn */ public StrColumn getName() { return delegate.getColumn("name", DelegatingStrColumn::new); } /** * This data item defines the order of the editor's name in the * list of editors of a citation. * @return IntColumn */ public IntColumn getOrdinal() { return delegate.getColumn("ordinal", DelegatingIntColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/Computing.java000066400000000000000000000114561476632315300304360ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the COMPUTING category record details about the * computer programs used in the crystal structure analysis. * * Data items in this category would not, in general, be used in * a macromolecular CIF. The category SOFTWARE, which allows * a more detailed description of computer programs and * their attributes to be given, would be used instead. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class Computing extends DelegatingCategory { public Computing(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "entry_id": return getEntryId(); case "cell_refinement": return getCellRefinement(); case "data_collection": return getDataCollection(); case "data_reduction": return getDataReduction(); case "molecular_graphics": return getMolecularGraphics(); case "publication_material": return getPublicationMaterial(); case "structure_refinement": return getStructureRefinement(); case "structure_solution": return getStructureSolution(); case "pdbx_structure_refinement_method": return getPdbxStructureRefinementMethod(); case "pdbx_data_reduction_ii": return getPdbxDataReductionIi(); case "pdbx_data_reduction_ds": return getPdbxDataReductionDs(); default: return new DelegatingColumn(column); } } /** * This data item is a pointer to _entry.id in the ENTRY category. * @return StrColumn */ public StrColumn getEntryId() { return delegate.getColumn("entry_id", DelegatingStrColumn::new); } /** * Software used for cell refinement. * * Give the program or package name and a brief reference. * @return StrColumn */ public StrColumn getCellRefinement() { return delegate.getColumn("cell_refinement", DelegatingStrColumn::new); } /** * Software used for data collection. * * Give the program or package name and a brief reference. * @return StrColumn */ public StrColumn getDataCollection() { return delegate.getColumn("data_collection", DelegatingStrColumn::new); } /** * Software used for data reduction. * * Give the program or package name and a brief reference. * @return StrColumn */ public StrColumn getDataReduction() { return delegate.getColumn("data_reduction", DelegatingStrColumn::new); } /** * Software used for molecular graphics. * * Give the program or package name and a brief reference. * @return StrColumn */ public StrColumn getMolecularGraphics() { return delegate.getColumn("molecular_graphics", DelegatingStrColumn::new); } /** * Software used for generating material for publication. * * Give the program or package name and a brief reference. * @return StrColumn */ public StrColumn getPublicationMaterial() { return delegate.getColumn("publication_material", DelegatingStrColumn::new); } /** * Software used for refinement of the structure. * * Give the program or package name and a brief reference. * @return StrColumn */ public StrColumn getStructureRefinement() { return delegate.getColumn("structure_refinement", DelegatingStrColumn::new); } /** * Software used for solution of the structure. * * Give the program or package name and a brief reference. * @return StrColumn */ public StrColumn getStructureSolution() { return delegate.getColumn("structure_solution", DelegatingStrColumn::new); } /** * Program/package name for structure refinement method. * @return StrColumn */ public StrColumn getPdbxStructureRefinementMethod() { return delegate.getColumn("pdbx_structure_refinement_method", DelegatingStrColumn::new); } /** * Program/package name for data reduction/intensity integration software * @return StrColumn */ public StrColumn getPdbxDataReductionIi() { return delegate.getColumn("pdbx_data_reduction_ii", DelegatingStrColumn::new); } /** * Program/package name for data reduction/data scaling * @return StrColumn */ public StrColumn getPdbxDataReductionDs() { return delegate.getColumn("pdbx_data_reduction_ds", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/Database.java000066400000000000000000000142331476632315300301710ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the DATABASE category have been superseded by * data items in the DATABASE_2 category. They are included * here only for compliance with older CIFs. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class Database extends DelegatingCategory { public Database(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "entry_id": return getEntryId(); case "journal_ASTM": return getJournalASTM(); case "journal_CSD": return getJournalCSD(); case "CSD_history": return getCSDHistory(); case "code_CAS": return getCodeCAS(); case "code_CSD": return getCodeCSD(); case "code_ICSD": return getCodeICSD(); case "code_MDF": return getCodeMDF(); case "code_NBS": return getCodeNBS(); case "code_PDB": return getCodePDB(); case "code_PDF": return getCodePDF(); case "code_depnum_ccdc_fiz": return getCodeDepnumCcdcFiz(); case "code_depnum_ccdc_journal": return getCodeDepnumCcdcJournal(); case "code_depnum_ccdc_archive": return getCodeDepnumCcdcArchive(); case "pdbx_code_NDB": return getPdbxCodeNDB(); case "pdbx_code_PDB": return getPdbxCodePDB(); case "pdbx_related_codes_PDB": return getPdbxRelatedCodesPDB(); default: return new DelegatingColumn(column); } } /** * This data item is a pointer to _entry.id in the ENTRY category. * @return StrColumn */ public StrColumn getEntryId() { return delegate.getColumn("entry_id", DelegatingStrColumn::new); } /** * The ASTM CODEN designator for a journal as given in the Chemical * Source List maintained by the Chemical Abstracts Service. * @return StrColumn */ public StrColumn getJournalASTM() { return delegate.getColumn("journal_ASTM", DelegatingStrColumn::new); } /** * The journal code used in the Cambridge Structural Database. * @return StrColumn */ public StrColumn getJournalCSD() { return delegate.getColumn("journal_CSD", DelegatingStrColumn::new); } /** * A history of changes made by the Cambridge Crystallographic Data * Centre and incorporated into the Cambridge Structural Database * (CSD). * @return StrColumn */ public StrColumn getCSDHistory() { return delegate.getColumn("CSD_history", DelegatingStrColumn::new); } /** * The code assigned by Chemical Abstracts. * @return StrColumn */ public StrColumn getCodeCAS() { return delegate.getColumn("code_CAS", DelegatingStrColumn::new); } /** * The code assigned by the Cambridge Structural Database. * @return StrColumn */ public StrColumn getCodeCSD() { return delegate.getColumn("code_CSD", DelegatingStrColumn::new); } /** * The code assigned by the Inorganic Crystal Structure * Database. * @return StrColumn */ public StrColumn getCodeICSD() { return delegate.getColumn("code_ICSD", DelegatingStrColumn::new); } /** * The code assigned by the Metals Data File. * @return StrColumn */ public StrColumn getCodeMDF() { return delegate.getColumn("code_MDF", DelegatingStrColumn::new); } /** * The code assigned by the NBS (NIST) Crystal Data Database. * @return StrColumn */ public StrColumn getCodeNBS() { return delegate.getColumn("code_NBS", DelegatingStrColumn::new); } /** * The code assigned by the Protein Data Bank. * @return StrColumn */ public StrColumn getCodePDB() { return delegate.getColumn("code_PDB", DelegatingStrColumn::new); } /** * The code assigned by the Powder Diffraction File (JCPDS/ICDD). * @return StrColumn */ public StrColumn getCodePDF() { return delegate.getColumn("code_PDF", DelegatingStrColumn::new); } /** * Deposition numbers assigned by the Fachinformationszentrum * Karlsruhe (FIZ) to files containing structural information * archived by the Cambridge Crystallographic Data Centre (CCDC). * @return StrColumn */ public StrColumn getCodeDepnumCcdcFiz() { return delegate.getColumn("code_depnum_ccdc_fiz", DelegatingStrColumn::new); } /** * Deposition numbers assigned by various journals to files * containing structural information archived by the Cambridge * Crystallographic Data Centre (CCDC). * @return StrColumn */ public StrColumn getCodeDepnumCcdcJournal() { return delegate.getColumn("code_depnum_ccdc_journal", DelegatingStrColumn::new); } /** * Deposition numbers assigned by the Cambridge Crystallographic * Data Centre (CCDC) to files containing structural information * archived by the CCDC. * @return StrColumn */ public StrColumn getCodeDepnumCcdcArchive() { return delegate.getColumn("code_depnum_ccdc_archive", DelegatingStrColumn::new); } /** * The code assigned by the NDB. * @return StrColumn */ public StrColumn getPdbxCodeNDB() { return delegate.getColumn("pdbx_code_NDB", DelegatingStrColumn::new); } /** * The code assigned by the PDB. * @return StrColumn */ public StrColumn getPdbxCodePDB() { return delegate.getColumn("pdbx_code_PDB", DelegatingStrColumn::new); } /** * The codes of related PDB entries. * @return StrColumn */ public StrColumn getPdbxRelatedCodesPDB() { return delegate.getColumn("pdbx_related_codes_PDB", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/Database2.java000066400000000000000000000046531476632315300302600ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the DATABASE_2 category record details about the * database identifiers of the data block. * * These data items are assigned by database managers and should * only appear in a data block if they originate from that source. * * The name of this category, DATABASE_2, arose because the * category name DATABASE was already in use in the core CIF * dictionary, but was used differently from the way it needed * to be used in the mmCIF dictionary. Since CIF data names * cannot be changed once they have been adopted, a new category * had to be created. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class Database2 extends DelegatingCategory { public Database2(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "database_id": return getDatabaseId(); case "database_code": return getDatabaseCode(); case "pdbx_database_accession": return getPdbxDatabaseAccession(); case "pdbx_DOI": return getPdbxDOI(); default: return new DelegatingColumn(column); } } /** * An abbreviation that identifies the database. * @return StrColumn */ public StrColumn getDatabaseId() { return delegate.getColumn("database_id", DelegatingStrColumn::new); } /** * The code assigned by the database identified in * _database_2.database_id. * @return StrColumn */ public StrColumn getDatabaseCode() { return delegate.getColumn("database_code", DelegatingStrColumn::new); } /** * Extended accession code issued for for _database_2.database_code assigned by the database identified in * _database_2.database_id. * @return StrColumn */ public StrColumn getPdbxDatabaseAccession() { return delegate.getColumn("pdbx_database_accession", DelegatingStrColumn::new); } /** * Document Object Identifier (DOI) for this entry registered * with http://crossref.org. * @return StrColumn */ public StrColumn getPdbxDOI() { return delegate.getColumn("pdbx_DOI", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/DatabasePDBCaveat.java000066400000000000000000000026001476632315300316360ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the DATABASE_PDB_CAVEAT category record details * about features of the data block flagged as 'caveats' by the * Protein Data Bank (PDB). * * These data items are included only for consistency with PDB * format files. They should appear in a data block only if that * data block was created by reformatting a PDB format file. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class DatabasePDBCaveat extends DelegatingCategory { public DatabasePDBCaveat(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "text": return getText(); default: return new DelegatingColumn(column); } } /** * A unique identifier for the PDB caveat record. * @return IntColumn */ public IntColumn getId() { return delegate.getColumn("id", DelegatingIntColumn::new); } /** * The full text of the PDB caveat record. * @return StrColumn */ public StrColumn getText() { return delegate.getColumn("text", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/DatabasePDBMatrix.java000066400000000000000000000175111476632315300317060ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * The DATABASE_PDB_MATRIX category provides placeholders for * transformation matrices and vectors used by the Protein Data * Bank (PDB). * * These data items are included only for consistency with older * PDB format files. They should appear in a data block only if * that data block was created by reformatting a PDB format file. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class DatabasePDBMatrix extends DelegatingCategory { public DatabasePDBMatrix(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "entry_id": return getEntryId(); case "origx[1][1]": return getOrigx11(); case "origx[1][2]": return getOrigx12(); case "origx[1][3]": return getOrigx13(); case "origx[2][1]": return getOrigx21(); case "origx[2][2]": return getOrigx22(); case "origx[2][3]": return getOrigx23(); case "origx[3][1]": return getOrigx31(); case "origx[3][2]": return getOrigx32(); case "origx[3][3]": return getOrigx33(); case "origx_vector[1]": return getOrigxVector1(); case "origx_vector[2]": return getOrigxVector2(); case "origx_vector[3]": return getOrigxVector3(); case "scale[1][1]": return getScale11(); case "scale[1][2]": return getScale12(); case "scale[1][3]": return getScale13(); case "scale[2][1]": return getScale21(); case "scale[2][2]": return getScale22(); case "scale[2][3]": return getScale23(); case "scale[3][1]": return getScale31(); case "scale[3][2]": return getScale32(); case "scale[3][3]": return getScale33(); case "scale_vector[1]": return getScaleVector1(); case "scale_vector[2]": return getScaleVector2(); case "scale_vector[3]": return getScaleVector3(); default: return new DelegatingColumn(column); } } /** * This data item is a pointer to _entry.id in the ENTRY category. * @return StrColumn */ public StrColumn getEntryId() { return delegate.getColumn("entry_id", DelegatingStrColumn::new); } /** * The elements of the PDB ORIGX matrix. * @return FloatColumn */ public FloatColumn getOrigx11() { return delegate.getColumn("origx[1][1]", DelegatingFloatColumn::new); } /** * The elements of the PDB ORIGX matrix. * @return FloatColumn */ public FloatColumn getOrigx12() { return delegate.getColumn("origx[1][2]", DelegatingFloatColumn::new); } /** * The elements of the PDB ORIGX matrix. * @return FloatColumn */ public FloatColumn getOrigx13() { return delegate.getColumn("origx[1][3]", DelegatingFloatColumn::new); } /** * The elements of the PDB ORIGX matrix. * @return FloatColumn */ public FloatColumn getOrigx21() { return delegate.getColumn("origx[2][1]", DelegatingFloatColumn::new); } /** * The elements of the PDB ORIGX matrix. * @return FloatColumn */ public FloatColumn getOrigx22() { return delegate.getColumn("origx[2][2]", DelegatingFloatColumn::new); } /** * The elements of the PDB ORIGX matrix. * @return FloatColumn */ public FloatColumn getOrigx23() { return delegate.getColumn("origx[2][3]", DelegatingFloatColumn::new); } /** * The elements of the PDB ORIGX matrix. * @return FloatColumn */ public FloatColumn getOrigx31() { return delegate.getColumn("origx[3][1]", DelegatingFloatColumn::new); } /** * The elements of the PDB ORIGX matrix. * @return FloatColumn */ public FloatColumn getOrigx32() { return delegate.getColumn("origx[3][2]", DelegatingFloatColumn::new); } /** * The elements of the PDB ORIGX matrix. * @return FloatColumn */ public FloatColumn getOrigx33() { return delegate.getColumn("origx[3][3]", DelegatingFloatColumn::new); } /** * The elements of the PDB ORIGX vector. * @return FloatColumn */ public FloatColumn getOrigxVector1() { return delegate.getColumn("origx_vector[1]", DelegatingFloatColumn::new); } /** * The elements of the PDB ORIGX vector. * @return FloatColumn */ public FloatColumn getOrigxVector2() { return delegate.getColumn("origx_vector[2]", DelegatingFloatColumn::new); } /** * The elements of the PDB ORIGX vector. * @return FloatColumn */ public FloatColumn getOrigxVector3() { return delegate.getColumn("origx_vector[3]", DelegatingFloatColumn::new); } /** * The elements of the PDB SCALE matrix. * @return FloatColumn */ public FloatColumn getScale11() { return delegate.getColumn("scale[1][1]", DelegatingFloatColumn::new); } /** * The elements of the PDB SCALE matrix. * @return FloatColumn */ public FloatColumn getScale12() { return delegate.getColumn("scale[1][2]", DelegatingFloatColumn::new); } /** * The elements of the PDB SCALE matrix. * @return FloatColumn */ public FloatColumn getScale13() { return delegate.getColumn("scale[1][3]", DelegatingFloatColumn::new); } /** * The elements of the PDB SCALE matrix. * @return FloatColumn */ public FloatColumn getScale21() { return delegate.getColumn("scale[2][1]", DelegatingFloatColumn::new); } /** * The elements of the PDB SCALE matrix. * @return FloatColumn */ public FloatColumn getScale22() { return delegate.getColumn("scale[2][2]", DelegatingFloatColumn::new); } /** * The elements of the PDB SCALE matrix. * @return FloatColumn */ public FloatColumn getScale23() { return delegate.getColumn("scale[2][3]", DelegatingFloatColumn::new); } /** * The elements of the PDB SCALE matrix. * @return FloatColumn */ public FloatColumn getScale31() { return delegate.getColumn("scale[3][1]", DelegatingFloatColumn::new); } /** * The elements of the PDB SCALE matrix. * @return FloatColumn */ public FloatColumn getScale32() { return delegate.getColumn("scale[3][2]", DelegatingFloatColumn::new); } /** * The elements of the PDB SCALE matrix. * @return FloatColumn */ public FloatColumn getScale33() { return delegate.getColumn("scale[3][3]", DelegatingFloatColumn::new); } /** * The elements of the PDB SCALE vector. * @return FloatColumn */ public FloatColumn getScaleVector1() { return delegate.getColumn("scale_vector[1]", DelegatingFloatColumn::new); } /** * The elements of the PDB SCALE vector. * @return FloatColumn */ public FloatColumn getScaleVector2() { return delegate.getColumn("scale_vector[2]", DelegatingFloatColumn::new); } /** * The elements of the PDB SCALE vector. * @return FloatColumn */ public FloatColumn getScaleVector3() { return delegate.getColumn("scale_vector[3]", DelegatingFloatColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/DatabasePDBRemark.java000066400000000000000000000032441476632315300316610ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the DATABASE_PDB_REMARK category record details * about the data block as archived by the Protein Data Bank (PDB). * * Some data appearing in PDB REMARK records can be * algorithmically extracted into the appropriate data items * in the data block. * * These data items are included only for consistency with older * PDB format files. They should appear in a data block only if * that data block was created by reformatting a PDB format file. * * NOTE: These remark records in this category are not uniformly * annotated by the PDB and may not be consistent with * nomenclature or labeling used in the entry. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class DatabasePDBRemark extends DelegatingCategory { public DatabasePDBRemark(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "text": return getText(); default: return new DelegatingColumn(column); } } /** * A unique identifier for the PDB remark record. * @return IntColumn */ public IntColumn getId() { return delegate.getColumn("id", DelegatingIntColumn::new); } /** * The full text of the PDB remark record. * @return StrColumn */ public StrColumn getText() { return delegate.getColumn("text", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/DatabasePDBRev.java000066400000000000000000000121771476632315300312010ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the DATABASE_PDB_REV category record details * about the history of the data block as archived by the Protein * Data Bank (PDB). * * These data items are assigned by the PDB database managers and * should only appear in a data block if they originate from that * source. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class DatabasePDBRev extends DelegatingCategory { public DatabasePDBRev(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "author_name": return getAuthorName(); case "date": return getDate(); case "date_original": return getDateOriginal(); case "mod_type": return getModType(); case "num": return getNum(); case "replaced_by": return getReplacedBy(); case "replaces": return getReplaces(); case "status": return getStatus(); case "pdbx_record_revised_1": return getPdbxRecordRevised1(); case "pdbx_record_revised_2": return getPdbxRecordRevised2(); case "pdbx_record_revised_3": return getPdbxRecordRevised3(); case "pdbx_record_revised_4": return getPdbxRecordRevised4(); default: return new DelegatingColumn(column); } } /** * The name of the person responsible for submitting this revision * to the PDB. * * The family name(s) followed by a comma precedes the first * name(s) or initial(s). * @return StrColumn */ public StrColumn getAuthorName() { return delegate.getColumn("author_name", DelegatingStrColumn::new); } /** * Date the PDB revision took place. Taken from the REVDAT record. * @return StrColumn */ public StrColumn getDate() { return delegate.getColumn("date", DelegatingStrColumn::new); } /** * Date the entry first entered the PDB database in the form * yyyy-mm-dd. Taken from the PDB HEADER record. * @return StrColumn */ public StrColumn getDateOriginal() { return delegate.getColumn("date_original", DelegatingStrColumn::new); } /** * A code taken from the REVDAT record classifying common types of entry * revisions. * @return StrColumn */ public StrColumn getModType() { return delegate.getColumn("mod_type", DelegatingStrColumn::new); } /** * The value of _database_PDB_rev.num must uniquely and * sequentially identify a record in the DATABASE_PDB_REV list. * * Note that this item must be a number and that modification * numbers are assigned in increasing numerical order. * @return IntColumn */ public IntColumn getNum() { return delegate.getColumn("num", DelegatingIntColumn::new); } /** * The PDB code for a subsequent PDB entry that replaced the * PDB file corresponding to this data block. * @return StrColumn */ public StrColumn getReplacedBy() { return delegate.getColumn("replaced_by", DelegatingStrColumn::new); } /** * The PDB code for a previous PDB entry that was replaced by * the PDB file corresponding to this data block. * @return StrColumn */ public StrColumn getReplaces() { return delegate.getColumn("replaces", DelegatingStrColumn::new); } /** * The status of this revision. * @return StrColumn */ public StrColumn getStatus() { return delegate.getColumn("status", DelegatingStrColumn::new); } /** * The first PDB record name that was revised. * * OBSOLETE LOCAL ITEM -- Replaced by _database_PDB_rev_record.type * @return StrColumn */ public StrColumn getPdbxRecordRevised1() { return delegate.getColumn("pdbx_record_revised_1", DelegatingStrColumn::new); } /** * The second PDB record name that was revised. * * OBSOLETE LOCAL ITEM -- Replaced by _database_PDB_rev_record.type * @return StrColumn */ public StrColumn getPdbxRecordRevised2() { return delegate.getColumn("pdbx_record_revised_2", DelegatingStrColumn::new); } /** * The third PDB record name that was revised. * * OBSOLETE LOCAL ITEM -- Replaced by _database_PDB_rev_record.type * @return StrColumn */ public StrColumn getPdbxRecordRevised3() { return delegate.getColumn("pdbx_record_revised_3", DelegatingStrColumn::new); } /** * The fourth PDB record name that was revised. * * OBSOLETE LOCAL ITEM -- Replaced by _database_PDB_rev_record.type * @return StrColumn */ public StrColumn getPdbxRecordRevised4() { return delegate.getColumn("pdbx_record_revised_4", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/DatabasePDBRevRecord.java000066400000000000000000000033721476632315300323350ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the DATABASE_PDB_REV_RECORD category record * details about specific record types that were changed in a * given revision of a PDB entry. * * These data items are assigned by the PDB database managers and * should only appear in a data block if they originate from that * source. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class DatabasePDBRevRecord extends DelegatingCategory { public DatabasePDBRevRecord(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "details": return getDetails(); case "rev_num": return getRevNum(); case "type": return getType(); default: return new DelegatingColumn(column); } } /** * A description of special aspects of the revision of records in * this PDB entry. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } /** * This data item is a pointer to _database_PDB_rev.num in the * DATABASE_PDB_REV category. * @return IntColumn */ public IntColumn getRevNum() { return delegate.getColumn("rev_num", DelegatingIntColumn::new); } /** * The types of records that were changed in this revision to a * PDB entry. * @return StrColumn */ public StrColumn getType() { return delegate.getColumn("type", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/DatabasePDBTvect.java000066400000000000000000000045321476632315300315260ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * The DATABASE_PDB_TVECT category provides placeholders for * the TVECT matrices and vectors used by the Protein Data * Bank (PDB). * * These data items are included only for consistency with older * PDB format files. They should appear in a data block only if * the data block was created by reformatting a PDB format file. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class DatabasePDBTvect extends DelegatingCategory { public DatabasePDBTvect(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "details": return getDetails(); case "id": return getId(); case "vector[1]": return getVector1(); case "vector[2]": return getVector2(); case "vector[3]": return getVector3(); default: return new DelegatingColumn(column); } } /** * A description of special aspects of this TVECT. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } /** * The value of _database_PDB_tvect.id must uniquely identify a * record in the DATABASE_PDB_TVECT list. * * Note that this item need not be a number; it can be any unique * identifier. * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * The elements of the PDB TVECT vector. * @return FloatColumn */ public FloatColumn getVector1() { return delegate.getColumn("vector[1]", DelegatingFloatColumn::new); } /** * The elements of the PDB TVECT vector. * @return FloatColumn */ public FloatColumn getVector2() { return delegate.getColumn("vector[2]", DelegatingFloatColumn::new); } /** * The elements of the PDB TVECT vector. * @return FloatColumn */ public FloatColumn getVector3() { return delegate.getColumn("vector[3]", DelegatingFloatColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/Diffrn.java000066400000000000000000000160771476632315300277050ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the DIFFRN category record details about the * diffraction data and their measurement. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class Diffrn extends DelegatingCategory { public Diffrn(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "ambient_environment": return getAmbientEnvironment(); case "ambient_temp": return getAmbientTemp(); case "ambient_temp_details": return getAmbientTempDetails(); case "ambient_temp_esd": return getAmbientTempEsd(); case "crystal_id": return getCrystalId(); case "crystal_support": return getCrystalSupport(); case "crystal_treatment": return getCrystalTreatment(); case "details": return getDetails(); case "id": return getId(); case "ambient_pressure": return getAmbientPressure(); case "ambient_pressure_esd": return getAmbientPressureEsd(); case "ambient_pressure_gt": return getAmbientPressureGt(); case "ambient_pressure_lt": return getAmbientPressureLt(); case "ambient_temp_gt": return getAmbientTempGt(); case "ambient_temp_lt": return getAmbientTempLt(); case "pdbx_serial_crystal_experiment": return getPdbxSerialCrystalExperiment(); default: return new DelegatingColumn(column); } } /** * The gas or liquid surrounding the sample, if not air. * @return StrColumn */ public StrColumn getAmbientEnvironment() { return delegate.getColumn("ambient_environment", DelegatingStrColumn::new); } /** * The mean temperature in kelvins at which the intensities were * measured. * @return FloatColumn */ public FloatColumn getAmbientTemp() { return delegate.getColumn("ambient_temp", DelegatingFloatColumn::new); } /** * A description of special aspects of temperature control during * data collection. * @return StrColumn */ public StrColumn getAmbientTempDetails() { return delegate.getColumn("ambient_temp_details", DelegatingStrColumn::new); } /** * The standard uncertainty (estimated standard deviation) * of _diffrn.ambient_temp. * @return FloatColumn */ public FloatColumn getAmbientTempEsd() { return delegate.getColumn("ambient_temp_esd", DelegatingFloatColumn::new); } /** * This data item is a pointer to _exptl_crystal.id in the * EXPTL_CRYSTAL category. * @return StrColumn */ public StrColumn getCrystalId() { return delegate.getColumn("crystal_id", DelegatingStrColumn::new); } /** * The physical device used to support the crystal during data * collection. * @return StrColumn */ public StrColumn getCrystalSupport() { return delegate.getColumn("crystal_support", DelegatingStrColumn::new); } /** * Remarks about how the crystal was treated prior to intensity * measurement. Particularly relevant when intensities were * measured at low temperature. * @return StrColumn */ public StrColumn getCrystalTreatment() { return delegate.getColumn("crystal_treatment", DelegatingStrColumn::new); } /** * Special details of the diffraction measurement process. Should * include information about source instability, crystal motion, * degradation and so on. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } /** * This data item uniquely identifies a set of diffraction * data. * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * The mean hydrostatic pressure in kilopascals at which the * intensities were measured. * @return FloatColumn */ public FloatColumn getAmbientPressure() { return delegate.getColumn("ambient_pressure", DelegatingFloatColumn::new); } /** * The estimated standard deviation of _diffrn.ambient_pressure. * @return FloatColumn */ public FloatColumn getAmbientPressureEsd() { return delegate.getColumn("ambient_pressure_esd", DelegatingFloatColumn::new); } /** * The mean hydrostatic pressure in kilopascals above which * the intensities were measured. _diffrn.ambient_pressure_gt and * _diffrn.ambient_pressure_lt allow a pressure range to be given. * * _diffrn.ambient_pressure should always be used in * preference to these two items whenever possible. * @return FloatColumn */ public FloatColumn getAmbientPressureGt() { return delegate.getColumn("ambient_pressure_gt", DelegatingFloatColumn::new); } /** * The mean hydrostatic pressure in kilopascals below which * the intensities were measured. _diffrn.ambient_pressure_gt and * _diffrn.ambient_pressure_lt allow a pressure range to be given. * * _diffrn.ambient_pressure should always be used in * preference to these two items whenever possible. * @return FloatColumn */ public FloatColumn getAmbientPressureLt() { return delegate.getColumn("ambient_pressure_lt", DelegatingFloatColumn::new); } /** * The mean temperature in kelvins above which the intensities were * measured. _diffrn.ambient_temp_gt and _diffrn.ambient_temp_lt * allow a range of temperatures to be given. * * _diffrn.ambient_temp should always be used in preference * to these two items whenever possible. * @return FloatColumn */ public FloatColumn getAmbientTempGt() { return delegate.getColumn("ambient_temp_gt", DelegatingFloatColumn::new); } /** * The mean temperature in kelvins below which the intensities were * measured. _diffrn.ambient_temp_gt and _diffrn.ambient_temp_lt * allow a range of temperatures to be given. * * _diffrn.ambient_temp should always be used in preference * to these two items whenever possible. * @return FloatColumn */ public FloatColumn getAmbientTempLt() { return delegate.getColumn("ambient_temp_lt", DelegatingFloatColumn::new); } /** * Y/N if using serial crystallography experiment in which multiple crystals contribute to each diffraction frame in the experiment. * @return StrColumn */ public StrColumn getPdbxSerialCrystalExperiment() { return delegate.getColumn("pdbx_serial_crystal_experiment", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/DiffrnAttenuator.java000066400000000000000000000034631476632315300317470ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the DIFFRN_ATTENUATOR category record details * about the diffraction attenuator scales employed. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class DiffrnAttenuator extends DelegatingCategory { public DiffrnAttenuator(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "code": return getCode(); case "scale": return getScale(); case "material": return getMaterial(); default: return new DelegatingColumn(column); } } /** * A code associated with a particular attenuator setting. This * code is referenced by the _diffrn_refln.attenuator_code which is * stored with the diffraction data. See _diffrn_attenuator.scale. * @return StrColumn */ public StrColumn getCode() { return delegate.getColumn("code", DelegatingStrColumn::new); } /** * The scale factor applied when an intensity measurement is * reduced by an attenuator identified by _diffrn_attenuator.code. * The measured intensity must be multiplied by this scale to * convert it to the same scale as unattenuated intensities. * @return FloatColumn */ public FloatColumn getScale() { return delegate.getColumn("scale", DelegatingFloatColumn::new); } /** * Material from which the attenuator is made. * @return StrColumn */ public StrColumn getMaterial() { return delegate.getColumn("material", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/DiffrnDataFrame.java000066400000000000000000000153071476632315300314450ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the DIFFRN_DATA_FRAME category record * the details about each frame of data. * * The items in this category were previously in a * DIFFRN_FRAME_DATA category, which is now deprecated. * The items from the old category are provided * as aliases but should not be used for new work. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class DiffrnDataFrame extends DelegatingCategory { public DiffrnDataFrame(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "array_id": return getArrayId(); case "array_section_id": return getArraySectionId(); case "binary_id": return getBinaryId(); case "center_fast": return getCenterFast(); case "center_slow": return getCenterSlow(); case "center_derived": return getCenterDerived(); case "center_units": return getCenterUnits(); case "detector_element_id": return getDetectorElementId(); case "id": return getId(); case "details": return getDetails(); default: return new DelegatingColumn(column); } } /** * This item is a pointer to _array_structure.id in the * ARRAY_STRUCTURE category. * @return StrColumn */ public StrColumn getArrayId() { return delegate.getColumn("array_id", DelegatingStrColumn::new); } /** * This item is a pointer to _array_structure_list_section.id * in the ARRAY_STRUCTURE_LIST_SECTION category. * @return StrColumn */ public StrColumn getArraySectionId() { return delegate.getColumn("array_section_id", DelegatingStrColumn::new); } /** * This item is a pointer to _array_data.binary_id in the * ARRAY_DATA category. * @return IntColumn */ public IntColumn getBinaryId() { return delegate.getColumn("binary_id", DelegatingIntColumn::new); } /** * The value of _diffrn_data_frame.center_fast is * the fast index axis beam centre position relative to the detector * element face in the units specified in the data item * _diffrn_data_frame.center_units along the fast * axis of the detector from the centre of the first pixel to * the point at which the Z axis (which should be collinear with the * beam) intersects the face of the detector, if in fact it does. * At the time of the measurement the current settings of * the detector positioner for the given frame are used. * * It is important to note that for measurements in mm, * the sense of the axis is used, rather than the sign of the * pixel-to-pixel increments. * @return FloatColumn */ public FloatColumn getCenterFast() { return delegate.getColumn("center_fast", DelegatingFloatColumn::new); } /** * The value of _diffrn_data_frame.center_slow is * the slow index axis beam centre position relative to the detector * element face in the units specified in the data item * _diffrn_data_frame.center_units along the slow * axis of the detector from the centre of the first pixel to * the point at which the Z axis (which should be collinear with the * beam) intersects the face of the detector, if in fact it does. * At the time of the measurement the current settings of * the detector positioner for the given frame are used. * * It is important to note that the sense of the axis is used, * rather than the sign of the pixel-to-pixel increments. * @return FloatColumn */ public FloatColumn getCenterSlow() { return delegate.getColumn("center_slow", DelegatingFloatColumn::new); } /** * The value of _diffrn_data_frame.center_derived * is assumed to be 'yes', i.e. that values of * _diffrn_data_frame.center_fast and * _diffrn_data_frame.center_slow * are derived from the axis settings rather than measured. * @return StrColumn */ public StrColumn getCenterDerived() { return delegate.getColumn("center_derived", DelegatingStrColumn::new); } /** * The value of _diffrn_data_frame.center_units * specifies the units in which the values of * _diffrn_data_frame.center_fast and * _diffrn_data_frame.center_slow * are presented. The default is 'mm' for millimetres. The * alternatives are 'pixels' and 'bins'. In all cases the * centre distances are measured from the centre of the * first pixel, i.e. in a 2x2 binning, the measuring origin * is offset from the centres of the bins by one half pixel * towards the first pixel. * * If 'bins' is specified, the data in * _array_intensities.pixel_fast_bin_size, * _array_intensities.pixel_slow_bin_size, and * _array_intensities.pixel_binning_method * are used to define the binning scheme. * @return StrColumn */ public StrColumn getCenterUnits() { return delegate.getColumn("center_units", DelegatingStrColumn::new); } /** * This item is a pointer to _diffrn_detector_element.id * in the DIFFRN_DETECTOR_ELEMENT category. * @return StrColumn */ public StrColumn getDetectorElementId() { return delegate.getColumn("detector_element_id", DelegatingStrColumn::new); } /** * The value of _diffrn_data_frame.id must uniquely identify * each complete frame of data. * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * The value of _diffrn_data_frame.details should give a * description of special aspects of each frame of data. * * This is an appropriate location in which to record * information from vendor headers as presented in those * headers, but it should never be used as a substitute * for providing the fully parsed information within * the appropriate imgCIF/CBF categories. * * Normally, when a conversion from a miniCBF has been done * the data from _array_data.header_convention * should be transferred to this data item and * _array_data.header_convention * should be removed. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/DiffrnDetector.java000066400000000000000000000121401476632315300313620ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the DIFFRN_DETECTOR category describe the * detector used to measure the scattered radiation, including * any analyser and post-sample collimation. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class DiffrnDetector extends DelegatingCategory { public DiffrnDetector(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "details": return getDetails(); case "detector": return getDetector(); case "diffrn_id": return getDiffrnId(); case "type": return getType(); case "area_resol_mean": return getAreaResolMean(); case "dtime": return getDtime(); case "pdbx_frames_total": return getPdbxFramesTotal(); case "pdbx_collection_time_total": return getPdbxCollectionTimeTotal(); case "pdbx_collection_date": return getPdbxCollectionDate(); case "pdbx_frequency": return getPdbxFrequency(); case "id": return getId(); case "number_of_axes": return getNumberOfAxes(); default: return new DelegatingColumn(column); } } /** * A description of special aspects of the radiation detector. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } /** * The general class of the radiation detector. * @return StrColumn */ public StrColumn getDetector() { return delegate.getColumn("detector", DelegatingStrColumn::new); } /** * This data item is a pointer to _diffrn.id in the DIFFRN * category. * @return StrColumn */ public StrColumn getDiffrnId() { return delegate.getColumn("diffrn_id", DelegatingStrColumn::new); } /** * The make, model or name of the detector device used. * @return StrColumn */ public StrColumn getType() { return delegate.getColumn("type", DelegatingStrColumn::new); } /** * The resolution of an area detector, in pixels/mm. * @return FloatColumn */ public FloatColumn getAreaResolMean() { return delegate.getColumn("area_resol_mean", DelegatingFloatColumn::new); } /** * The deadtime in microseconds of the detector used to measure * the diffraction intensities. * @return FloatColumn */ public FloatColumn getDtime() { return delegate.getColumn("dtime", DelegatingFloatColumn::new); } /** * The total number of data frames collected for this * data set. * @return IntColumn */ public IntColumn getPdbxFramesTotal() { return delegate.getColumn("pdbx_frames_total", DelegatingIntColumn::new); } /** * The total number of seconds required to measure this * data set. * @return FloatColumn */ public FloatColumn getPdbxCollectionTimeTotal() { return delegate.getColumn("pdbx_collection_time_total", DelegatingFloatColumn::new); } /** * The date of data collection. * @return StrColumn */ public StrColumn getPdbxCollectionDate() { return delegate.getColumn("pdbx_collection_date", DelegatingStrColumn::new); } /** * The operating frequency of the detector (Hz) used in data collection. * @return FloatColumn */ public FloatColumn getPdbxFrequency() { return delegate.getColumn("pdbx_frequency", DelegatingFloatColumn::new); } /** * The value of _diffrn_detector.id must uniquely identify * each detector used to collect each diffraction data set. * * If the value of _diffrn_detector.id is not given, it is * implicitly equal to the value of * _diffrn_detector.diffrn_id. * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * The value of _diffrn_detector.number_of_axes gives the * number of axes of the positioner for the detector identified * by _diffrn_detector.id. * * The word 'positioner' is a general term used in * instrumentation design for devices that are used to change * the positions of portions of apparatus by linear * translation, rotation or combinations of such motions. * * Axes which are used to provide a coordinate system for the * face of an area detector should not be counted for this * data item. * * The description of each axis should be provided by entries * in DIFFRN_DETECTOR_AXIS. * @return IntColumn */ public IntColumn getNumberOfAxes() { return delegate.getColumn("number_of_axes", DelegatingIntColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/DiffrnDetectorAxis.java000066400000000000000000000026621476632315300322170ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the DIFFRN_DETECTOR_AXIS category associate * axes with detectors. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class DiffrnDetectorAxis extends DelegatingCategory { public DiffrnDetectorAxis(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "axis_id": return getAxisId(); case "detector_id": return getDetectorId(); default: return new DelegatingColumn(column); } } /** * This data item is a pointer to _axis.id in * the AXIS category. * @return StrColumn */ public StrColumn getAxisId() { return delegate.getColumn("axis_id", DelegatingStrColumn::new); } /** * This data item is a pointer to _diffrn_detector.id in * the DIFFRN_DETECTOR category. * * This item was previously named _diffrn_detector_axis.id * which is now a deprecated name. The old name is * provided as an alias but should not be used for new work. * @return StrColumn */ public StrColumn getDetectorId() { return delegate.getColumn("detector_id", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/DiffrnDetectorElement.java000066400000000000000000000117541476632315300327060ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the DIFFRN_DETECTOR_ELEMENT category record * the details about spatial layout and other characteristics * of each element of a detector which may have multiple elements. * * In most cases, giving more detailed information * in ARRAY_STRUCTURE_LIST and ARRAY_STRUCTURE_LIST_AXIS * is preferable to simply providing the centre of the * detector element. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class DiffrnDetectorElement extends DelegatingCategory { public DiffrnDetectorElement(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "detector_id": return getDetectorId(); case "reference_center_fast": return getReferenceCenterFast(); case "reference_center_slow": return getReferenceCenterSlow(); case "reference_center_units": return getReferenceCenterUnits(); default: return new DelegatingColumn(column); } } /** * The value of _diffrn_detector_element.id must uniquely * identify each element of a detector. * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * This item is a pointer to _diffrn_detector.id * in the DIFFRN_DETECTOR category. * @return StrColumn */ public StrColumn getDetectorId() { return delegate.getColumn("detector_id", DelegatingStrColumn::new); } /** * The value of _diffrn_detector_element.reference_center_fast is * the fast index axis beam centre position relative to the detector * element face in the units specified in the data item * _diffrn_detector_element.reference_center_units along the fast * axis of the detector from the centre of the first pixel to * the point at which the Z-axis (which should be collinear with the * beam) intersects the face of the detector, if in fact it does. * At the time of the measurement all settings of the detector * positioner should be at their reference settings. If more than * one reference setting has been used the value given should be * representative of the beam centre as determined from the ensemble * of settings. * * It is important to note that for measurements in mm, * the sense of the axis is used, rather than the sign of the * pixel-to-pixel increments. * @return FloatColumn */ public FloatColumn getReferenceCenterFast() { return delegate.getColumn("reference_center_fast", DelegatingFloatColumn::new); } /** * The value of _diffrn_detector_element.reference_center_slow is * the slow index axis beam centre position relative to the detector * element face in the units specified in the data item * _diffrn_detector_element.reference_center_units along the slow * axis of the detector from the centre of the first pixel to * the point at which the Z-axis (which should be collinear with the * beam) intersects the face of the detector, if in fact it does. * At the time of the measurement all settings of the detector * positioner should be at their reference settings. If more than * one reference setting has been used the value given should be * representative of the beam centre as determined from the ensemble * of settings. * * It is important to note that the sense of the axis is used, * rather than the sign of the pixel-to-pixel increments. * @return FloatColumn */ public FloatColumn getReferenceCenterSlow() { return delegate.getColumn("reference_center_slow", DelegatingFloatColumn::new); } /** * The value of _diffrn_detector_element.reference_center_units * specifies the units in which the values of * _diffrn_detector_element.reference_center_fast and * _diffrn_detector_element.reference_center_slow * are presented. The default is 'mm' for millimetres. The * alternatives are 'pixels' and 'bins'. In all cases the * centre distances are measured from the centre of the * first pixel, i.e. in a 2x2 binning, the measuring origin * is offset from the centres of the bins by one half pixel * towards the first pixel. * * If 'bins' is specified, the data in * _array_intensities.pixel_fast_bin_size, * _array_intensities.pixel_slow_bin_size, and * _array_intensities.pixel_binning_method * are used to define the binning scheme. * @return StrColumn */ public StrColumn getReferenceCenterUnits() { return delegate.getColumn("reference_center_units", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/DiffrnMeasurement.java000066400000000000000000000062141476632315300321030ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the DIFFRN_MEASUREMENT category record details * about the device used to orient and/or position the crystal * during data measurement and the manner in which the diffraction * data were measured. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class DiffrnMeasurement extends DelegatingCategory { public DiffrnMeasurement(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "diffrn_id": return getDiffrnId(); case "details": return getDetails(); case "device": return getDevice(); case "device_details": return getDeviceDetails(); case "device_type": return getDeviceType(); case "method": return getMethod(); case "specimen_support": return getSpecimenSupport(); case "pdbx_date": return getPdbxDate(); default: return new DelegatingColumn(column); } } /** * This data item is a pointer to _diffrn.id in the DIFFRN * category. * @return StrColumn */ public StrColumn getDiffrnId() { return delegate.getColumn("diffrn_id", DelegatingStrColumn::new); } /** * A description of special aspects of the intensity measurement. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } /** * The general class of goniometer or device used to support and * orient the specimen. * @return StrColumn */ public StrColumn getDevice() { return delegate.getColumn("device", DelegatingStrColumn::new); } /** * A description of special aspects of the device used to measure * the diffraction intensities. * @return StrColumn */ public StrColumn getDeviceDetails() { return delegate.getColumn("device_details", DelegatingStrColumn::new); } /** * The make, model or name of the measurement device * (goniometer) used. * @return StrColumn */ public StrColumn getDeviceType() { return delegate.getColumn("device_type", DelegatingStrColumn::new); } /** * Method used to measure intensities. * @return StrColumn */ public StrColumn getMethod() { return delegate.getColumn("method", DelegatingStrColumn::new); } /** * The physical device used to support the crystal during data * collection. * @return StrColumn */ public StrColumn getSpecimenSupport() { return delegate.getColumn("specimen_support", DelegatingStrColumn::new); } /** * The date of data measurement * @return StrColumn */ public StrColumn getPdbxDate() { return delegate.getColumn("pdbx_date", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/DiffrnOrientMatrix.java000066400000000000000000000122311476632315300322370ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the DIFFRN_ORIENT_MATRIX category record details * about the orientation matrix used in the measurement of the * diffraction data. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class DiffrnOrientMatrix extends DelegatingCategory { public DiffrnOrientMatrix(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "diffrn_id": return getDiffrnId(); case "type": return getType(); case "UB[1][1]": return getUB11(); case "UB[1][2]": return getUB12(); case "UB[1][3]": return getUB13(); case "UB[2][1]": return getUB21(); case "UB[2][2]": return getUB22(); case "UB[2][3]": return getUB23(); case "UB[3][1]": return getUB31(); case "UB[3][2]": return getUB32(); case "UB[3][3]": return getUB33(); default: return new DelegatingColumn(column); } } /** * This data item is a pointer to _diffrn.id in the DIFFRN * category. * @return StrColumn */ public StrColumn getDiffrnId() { return delegate.getColumn("diffrn_id", DelegatingStrColumn::new); } /** * A description of the orientation matrix type and how it should * be applied to define the orientation of the crystal precisely * with respect to the diffractometer axes. * @return StrColumn */ public StrColumn getType() { return delegate.getColumn("type", DelegatingStrColumn::new); } /** * The elements of the 3x3 matrix that defines the dimensions * of the reciprocal cell and its orientation with respect to the * local diffractometer axes. See also _diffrn_orient_matrix.type. * @return FloatColumn */ public FloatColumn getUB11() { return delegate.getColumn("UB[1][1]", DelegatingFloatColumn::new); } /** * The elements of the 3x3 matrix that defines the dimensions * of the reciprocal cell and its orientation with respect to the * local diffractometer axes. See also _diffrn_orient_matrix.type. * @return FloatColumn */ public FloatColumn getUB12() { return delegate.getColumn("UB[1][2]", DelegatingFloatColumn::new); } /** * The elements of the 3x3 matrix that defines the dimensions * of the reciprocal cell and its orientation with respect to the * local diffractometer axes. See also _diffrn_orient_matrix.type. * @return FloatColumn */ public FloatColumn getUB13() { return delegate.getColumn("UB[1][3]", DelegatingFloatColumn::new); } /** * The elements of the 3x3 matrix that defines the dimensions * of the reciprocal cell and its orientation with respect to the * local diffractometer axes. See also _diffrn_orient_matrix.type. * @return FloatColumn */ public FloatColumn getUB21() { return delegate.getColumn("UB[2][1]", DelegatingFloatColumn::new); } /** * The elements of the 3x3 matrix that defines the dimensions * of the reciprocal cell and its orientation with respect to the * local diffractometer axes. See also _diffrn_orient_matrix.type. * @return FloatColumn */ public FloatColumn getUB22() { return delegate.getColumn("UB[2][2]", DelegatingFloatColumn::new); } /** * The elements of the 3x3 matrix that defines the dimensions * of the reciprocal cell and its orientation with respect to the * local diffractometer axes. See also _diffrn_orient_matrix.type. * @return FloatColumn */ public FloatColumn getUB23() { return delegate.getColumn("UB[2][3]", DelegatingFloatColumn::new); } /** * The elements of the 3x3 matrix that defines the dimensions * of the reciprocal cell and its orientation with respect to the * local diffractometer axes. See also _diffrn_orient_matrix.type. * @return FloatColumn */ public FloatColumn getUB31() { return delegate.getColumn("UB[3][1]", DelegatingFloatColumn::new); } /** * The elements of the 3x3 matrix that defines the dimensions * of the reciprocal cell and its orientation with respect to the * local diffractometer axes. See also _diffrn_orient_matrix.type. * @return FloatColumn */ public FloatColumn getUB32() { return delegate.getColumn("UB[3][2]", DelegatingFloatColumn::new); } /** * The elements of the 3x3 matrix that defines the dimensions * of the reciprocal cell and its orientation with respect to the * local diffractometer axes. See also _diffrn_orient_matrix.type. * @return FloatColumn */ public FloatColumn getUB33() { return delegate.getColumn("UB[3][3]", DelegatingFloatColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/DiffrnOrientRefln.java000066400000000000000000000110471476632315300320450ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the DIFFRN_ORIENT_REFLN category record details * about the reflections that define the orientation matrix used in * the measurement of the diffraction intensities. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class DiffrnOrientRefln extends DelegatingCategory { public DiffrnOrientRefln(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "angle_chi": return getAngleChi(); case "angle_kappa": return getAngleKappa(); case "angle_omega": return getAngleOmega(); case "angle_phi": return getAnglePhi(); case "angle_psi": return getAnglePsi(); case "angle_theta": return getAngleTheta(); case "diffrn_id": return getDiffrnId(); case "index_h": return getIndexH(); case "index_k": return getIndexK(); case "index_l": return getIndexL(); default: return new DelegatingColumn(column); } } /** * Diffractometer angle chi of a reflection used to * define the orientation matrix in degrees. See * _diffrn_orient_matrix.UB[][] and the Miller indices * in the DIFFRN_ORIENT_REFLN category. * @return FloatColumn */ public FloatColumn getAngleChi() { return delegate.getColumn("angle_chi", DelegatingFloatColumn::new); } /** * Diffractometer angle kappa of a reflection used to * define the orientation matrix in degrees. See * _diffrn_orient_matrix.UB[][] and the Miller indices * in the DIFFRN_ORIENT_REFLN category. * @return FloatColumn */ public FloatColumn getAngleKappa() { return delegate.getColumn("angle_kappa", DelegatingFloatColumn::new); } /** * Diffractometer angle omega of a reflection used to * define the orientation matrix in degrees. See * _diffrn_orient_matrix.UB[][] and the Miller indices in * the DIFFRN_ORIENT_REFLN category. * @return FloatColumn */ public FloatColumn getAngleOmega() { return delegate.getColumn("angle_omega", DelegatingFloatColumn::new); } /** * Diffractometer angle phi of a reflection used to * define the orientation matrix in degrees. See * _diffrn_orient_matrix.UB[][] and the Miller indices * in the DIFFRN_ORIENT_REFLN category. * @return FloatColumn */ public FloatColumn getAnglePhi() { return delegate.getColumn("angle_phi", DelegatingFloatColumn::new); } /** * Diffractometer angle psi of a reflection used to * define the orientation matrix in degrees. See * _diffrn_orient_matrix.UB[][] and the Miller indices * in the DIFFRN_ORIENT_REFLN category. * @return FloatColumn */ public FloatColumn getAnglePsi() { return delegate.getColumn("angle_psi", DelegatingFloatColumn::new); } /** * Diffractometer angle theta of a reflection used to * define the orientation matrix in degrees. See * _diffrn_orient_matrix.UB[][] and the Miller indices * in the DIFFRN_ORIENT_REFLN category. * @return FloatColumn */ public FloatColumn getAngleTheta() { return delegate.getColumn("angle_theta", DelegatingFloatColumn::new); } /** * This data item is a pointer to _diffrn.id in the DIFFRN * category. * @return StrColumn */ public StrColumn getDiffrnId() { return delegate.getColumn("diffrn_id", DelegatingStrColumn::new); } /** * Miller index h of a reflection used to define the orientation * matrix. * @return IntColumn */ public IntColumn getIndexH() { return delegate.getColumn("index_h", DelegatingIntColumn::new); } /** * Miller index k of a reflection used to define the orientation * matrix. * @return IntColumn */ public IntColumn getIndexK() { return delegate.getColumn("index_k", DelegatingIntColumn::new); } /** * Miller index l of a reflection used to define the orientation * matrix. * @return IntColumn */ public IntColumn getIndexL() { return delegate.getColumn("index_l", DelegatingIntColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/DiffrnRadiation.java000066400000000000000000000174371476632315300315410ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the DIFFRN_RADIATION category describe * the radiation used in measuring the diffraction intensities, * its collimation and monochromatization before the sample. * * Post-sample treatment of the beam is described by data * items in the DIFFRN_DETECTOR category. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class DiffrnRadiation extends DelegatingCategory { public DiffrnRadiation(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "collimation": return getCollimation(); case "diffrn_id": return getDiffrnId(); case "filter_edge": return getFilterEdge(); case "inhomogeneity": return getInhomogeneity(); case "monochromator": return getMonochromator(); case "polarisn_norm": return getPolarisnNorm(); case "polarisn_ratio": return getPolarisnRatio(); case "probe": return getProbe(); case "type": return getType(); case "xray_symbol": return getXraySymbol(); case "wavelength_id": return getWavelengthId(); case "pdbx_monochromatic_or_laue_m_l": return getPdbxMonochromaticOrLaueML(); case "pdbx_wavelength_list": return getPdbxWavelengthList(); case "pdbx_wavelength": return getPdbxWavelength(); case "pdbx_diffrn_protocol": return getPdbxDiffrnProtocol(); case "pdbx_analyzer": return getPdbxAnalyzer(); case "pdbx_scattering_type": return getPdbxScatteringType(); default: return new DelegatingColumn(column); } } /** * The collimation or focusing applied to the radiation. * @return StrColumn */ public StrColumn getCollimation() { return delegate.getColumn("collimation", DelegatingStrColumn::new); } /** * This data item is a pointer to _diffrn.id in the DIFFRN * category. * @return StrColumn */ public StrColumn getDiffrnId() { return delegate.getColumn("diffrn_id", DelegatingStrColumn::new); } /** * Absorption edge in angstroms of the radiation filter used. * @return FloatColumn */ public FloatColumn getFilterEdge() { return delegate.getColumn("filter_edge", DelegatingFloatColumn::new); } /** * Half-width in millimetres of the incident beam in the * direction perpendicular to the diffraction plane. * @return FloatColumn */ public FloatColumn getInhomogeneity() { return delegate.getColumn("inhomogeneity", DelegatingFloatColumn::new); } /** * The method used to obtain monochromatic radiation. If a mono- * chromator crystal is used, the material and the indices of the * Bragg reflection are specified. * @return StrColumn */ public StrColumn getMonochromator() { return delegate.getColumn("monochromator", DelegatingStrColumn::new); } /** * The angle in degrees, as viewed from the specimen, between the * perpendicular component of the polarization and the diffraction * plane. See _diffrn_radiation.polarisn_ratio. * @return FloatColumn */ public FloatColumn getPolarisnNorm() { return delegate.getColumn("polarisn_norm", DelegatingFloatColumn::new); } /** * Polarization ratio of the diffraction beam incident on the * crystal. This is the ratio of the perpendicularly polarized * to the parallel-polarized component of the radiation. The * perpendicular component forms an angle of * _diffrn_radiation.polarisn_norm to the normal to the * diffraction plane of the sample (i.e. the plane containing * the incident and reflected beams). * @return FloatColumn */ public FloatColumn getPolarisnRatio() { return delegate.getColumn("polarisn_ratio", DelegatingFloatColumn::new); } /** * The nature of the radiation used (i.e. the name of the * subatomic particle or the region of the electromagnetic * spectrum). It is strongly recommended that this information * is given, so that the probe radiation can be simply determined. * @return StrColumn */ public StrColumn getProbe() { return delegate.getColumn("probe", DelegatingStrColumn::new); } /** * The nature of the radiation. This is typically a description * of the X-ray wavelength in Siegbahn notation. * @return StrColumn */ public StrColumn getType() { return delegate.getColumn("type", DelegatingStrColumn::new); } /** * The IUPAC symbol for the X-ray wavelength for the probe * radiation. * @return StrColumn */ public StrColumn getXraySymbol() { return delegate.getColumn("xray_symbol", DelegatingStrColumn::new); } /** * This data item is a pointer to _diffrn_radiation_wavelength.id * in the DIFFRN_RADIATION_WAVELENGTH category. * @return StrColumn */ public StrColumn getWavelengthId() { return delegate.getColumn("wavelength_id", DelegatingStrColumn::new); } /** * Monochromatic or Laue. * @return StrColumn */ public StrColumn getPdbxMonochromaticOrLaueML() { return delegate.getColumn("pdbx_monochromatic_or_laue_m_l", DelegatingStrColumn::new); } /** * Comma separated list of wavelengths or wavelength range. * @return StrColumn */ public StrColumn getPdbxWavelengthList() { return delegate.getColumn("pdbx_wavelength_list", DelegatingStrColumn::new); } /** * Wavelength of radiation. * @return StrColumn */ public StrColumn getPdbxWavelength() { return delegate.getColumn("pdbx_wavelength", DelegatingStrColumn::new); } /** * SINGLE WAVELENGTH, LAUE, or MAD. * @return StrColumn */ public StrColumn getPdbxDiffrnProtocol() { return delegate.getColumn("pdbx_diffrn_protocol", DelegatingStrColumn::new); } /** * Indicates the method used to obtain monochromatic radiation. * _diffrn_radiation.monochromator describes the primary beam * monochromator (pre-specimen monochromation). * _diffrn_radiation.pdbx_analyzer specifies the * post-diffraction analyser (post-specimen) monochromation. * Note that monochromators may have either 'parallel' or * 'antiparallel' orientation. It is assumed that the * geometry is parallel unless specified otherwise. * In a parallel geometry, the position of the monochromator * allows the incident beam and the final post-specimen * and post-monochromator beam to be as close to parallel * as possible. In a parallel geometry, the diffracting * planes in the specimen and monochromator will be parallel * when 2*theta(monochromator) is equal to 2*theta (specimen). * For further discussion see R. Jenkins and R. Snyder, * Introduction to X-ray Powder Diffraction, Wiley (1996), * pp. 164-5. * @return StrColumn */ public StrColumn getPdbxAnalyzer() { return delegate.getColumn("pdbx_analyzer", DelegatingStrColumn::new); } /** * The radiation scattering type for this diffraction data set. * @return StrColumn */ public StrColumn getPdbxScatteringType() { return delegate.getColumn("pdbx_scattering_type", DelegatingStrColumn::new); } }DiffrnRadiationWavelength.java000066400000000000000000000037501476632315300335000ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mmpackage org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the DIFFRN_RADIATION_WAVELENGTH category * describe the wavelength of the radiation used to measure the * diffraction intensities. Items may be looped to identify * and assign weights to distinct components of a * polychromatic beam. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class DiffrnRadiationWavelength extends DelegatingCategory { public DiffrnRadiationWavelength(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "wavelength": return getWavelength(); case "wt": return getWt(); default: return new DelegatingColumn(column); } } /** * The code identifying each value of * _diffrn_radiation_wavelength.wavelength. * Items in the DIFFRN_RADIATION_WAVELENGTH category are looped * when multiple wavelengths are used. * * This code is used to link with the DIFFRN_REFLN category. * The _diffrn_refln.wavelength_id codes must match one of * the codes defined in this category. * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * The radiation wavelength in angstroms. * @return FloatColumn */ public FloatColumn getWavelength() { return delegate.getColumn("wavelength", DelegatingFloatColumn::new); } /** * The relative weight of a wavelength identified by the code * _diffrn_radiation_wavelength.id in the list of wavelengths. * @return FloatColumn */ public FloatColumn getWt() { return delegate.getColumn("wt", DelegatingFloatColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/DiffrnRefln.java000066400000000000000000000544371476632315300306760ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the DIFFRN_REFLN category record details about * the intensities in the diffraction data set * identified by _diffrn_refln.diffrn_id. * * The DIFFRN_REFLN data items refer to individual intensity * measurements and must be included in looped lists. * * The DIFFRN_REFLNS data items specify the parameters that apply * to all intensity measurements in the particular diffraction * data set identified by _diffrn_reflns.diffrn_id. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class DiffrnRefln extends DelegatingCategory { public DiffrnRefln(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "angle_chi": return getAngleChi(); case "angle_kappa": return getAngleKappa(); case "angle_omega": return getAngleOmega(); case "angle_phi": return getAnglePhi(); case "angle_psi": return getAnglePsi(); case "angle_theta": return getAngleTheta(); case "attenuator_code": return getAttenuatorCode(); case "counts_bg_1": return getCountsBg1(); case "counts_bg_2": return getCountsBg2(); case "counts_net": return getCountsNet(); case "counts_peak": return getCountsPeak(); case "counts_total": return getCountsTotal(); case "detect_slit_horiz": return getDetectSlitHoriz(); case "detect_slit_vert": return getDetectSlitVert(); case "diffrn_id": return getDiffrnId(); case "elapsed_time": return getElapsedTime(); case "id": return getId(); case "index_h": return getIndexH(); case "index_k": return getIndexK(); case "index_l": return getIndexL(); case "intensity_net": return getIntensityNet(); case "intensity_sigma": return getIntensitySigma(); case "scale_group_code": return getScaleGroupCode(); case "scan_mode": return getScanMode(); case "scan_mode_backgd": return getScanModeBackgd(); case "scan_rate": return getScanRate(); case "scan_time_backgd": return getScanTimeBackgd(); case "scan_width": return getScanWidth(); case "sint_over_lambda": return getSintOverLambda(); case "standard_code": return getStandardCode(); case "wavelength": return getWavelength(); case "wavelength_id": return getWavelengthId(); case "pdbx_image_id": return getPdbxImageId(); case "pdbx_scan_angle": return getPdbxScanAngle(); case "class_code": return getClassCode(); case "intensity_u": return getIntensityU(); case "pdbx_detector_x": return getPdbxDetectorX(); case "pdbx_detector_y": return getPdbxDetectorY(); case "pdbx_rotation_angle": return getPdbxRotationAngle(); case "pdbx_scale_value": return getPdbxScaleValue(); case "frame_id": return getFrameId(); case "pdbx_batch_id": return getPdbxBatchId(); case "pdbx_detector_obs_fast": return getPdbxDetectorObsFast(); case "pdbx_detector_obs_slow": return getPdbxDetectorObsSlow(); case "pdbx_detector_calc_fast": return getPdbxDetectorCalcFast(); case "pdbx_detector_calc_slow": return getPdbxDetectorCalcSlow(); case "pdbx_panel_mapping_id": return getPdbxPanelMappingId(); default: return new DelegatingColumn(column); } } /** * The diffractometer angle chi of a reflection in degrees. This * angle corresponds to the specified orientation matrix * and the original measured cell before any subsequent cell * transformations. * @return FloatColumn */ public FloatColumn getAngleChi() { return delegate.getColumn("angle_chi", DelegatingFloatColumn::new); } /** * The diffractometer angle kappa of a reflection in degrees. This * angle corresponds to the specified orientation matrix * and the original measured cell before any subsequent cell * transformations. * @return FloatColumn */ public FloatColumn getAngleKappa() { return delegate.getColumn("angle_kappa", DelegatingFloatColumn::new); } /** * The diffractometer angle omega of a reflection in degrees. This * angle corresponds to the specified orientation matrix * and the original measured cell before any subsequent cell * transformations. * @return FloatColumn */ public FloatColumn getAngleOmega() { return delegate.getColumn("angle_omega", DelegatingFloatColumn::new); } /** * The diffractometer angle phi of a reflection in degrees. This * angle corresponds to the specified orientation matrix * and the original measured cell before any subsequent cell * transformations. * @return FloatColumn */ public FloatColumn getAnglePhi() { return delegate.getColumn("angle_phi", DelegatingFloatColumn::new); } /** * The diffractometer angle psi of a reflection in degrees. This * angle corresponds to the specified orientation matrix * and the original measured cell before any subsequent cell * transformations. * @return FloatColumn */ public FloatColumn getAnglePsi() { return delegate.getColumn("angle_psi", DelegatingFloatColumn::new); } /** * The diffractometer angle theta of a reflection in degrees. This * angle corresponds to the specified orientation matrix * and the original measured cell before any subsequent cell * transformations. * @return FloatColumn */ public FloatColumn getAngleTheta() { return delegate.getColumn("angle_theta", DelegatingFloatColumn::new); } /** * The code identifying the attenuator setting for this reflection. * This code must match one of the _diffrn_attenuator.code values. * @return StrColumn */ public StrColumn getAttenuatorCode() { return delegate.getColumn("attenuator_code", DelegatingStrColumn::new); } /** * The diffractometer counts for the measurement of the background * before the peak. * @return IntColumn */ public IntColumn getCountsBg1() { return delegate.getColumn("counts_bg_1", DelegatingIntColumn::new); } /** * The diffractometer counts for the measurement of the background * after the peak. * @return IntColumn */ public IntColumn getCountsBg2() { return delegate.getColumn("counts_bg_2", DelegatingIntColumn::new); } /** * The diffractometer counts for the measurement of net counts after * background removal. * @return IntColumn */ public IntColumn getCountsNet() { return delegate.getColumn("counts_net", DelegatingIntColumn::new); } /** * The diffractometer counts for the measurement of counts for the * peak scan or position. * @return IntColumn */ public IntColumn getCountsPeak() { return delegate.getColumn("counts_peak", DelegatingIntColumn::new); } /** * The diffractometer counts for the measurement of total counts * (background plus peak). * @return IntColumn */ public IntColumn getCountsTotal() { return delegate.getColumn("counts_total", DelegatingIntColumn::new); } /** * Total slit aperture in degrees in the diffraction plane. * @return FloatColumn */ public FloatColumn getDetectSlitHoriz() { return delegate.getColumn("detect_slit_horiz", DelegatingFloatColumn::new); } /** * Total slit aperture in degrees perpendicular to the * diffraction plane. * @return FloatColumn */ public FloatColumn getDetectSlitVert() { return delegate.getColumn("detect_slit_vert", DelegatingFloatColumn::new); } /** * This data item is a pointer to _diffrn.id in the DIFFRN * category. * @return StrColumn */ public StrColumn getDiffrnId() { return delegate.getColumn("diffrn_id", DelegatingStrColumn::new); } /** * Elapsed time in minutes from the start of the diffraction * experiment to the measurement of this intensity. * @return FloatColumn */ public FloatColumn getElapsedTime() { return delegate.getColumn("elapsed_time", DelegatingFloatColumn::new); } /** * The value of _diffrn_refln.id must uniquely identify the * reflection in the data set identified by the item * _diffrn_refln.diffrn_id. * * Note that this item need not be a number; it can be any unique * identifier. * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * Miller index h of a reflection. The values of * the Miller indices in the DIFFRN_REFLN category need not match * the values of the Miller indices in the REFLN category if a * transformation of the original measured cell has taken place. * Details of the cell transformation are given in * _diffrn_reflns.reduction_process. See also * _diffrn_reflns.transf_matrix[][]. * @return IntColumn */ public IntColumn getIndexH() { return delegate.getColumn("index_h", DelegatingIntColumn::new); } /** * Miller index k of a reflection. The values of * the Miller indices in the DIFFRN_REFLN category need not match * the values of the Miller indices in the REFLN category if a * transformation of the original measured cell has taken place. * Details of the cell transformation are given in * _diffrn_reflns.reduction_process. See also * _diffrn_reflns.transf_matrix[][]. * @return IntColumn */ public IntColumn getIndexK() { return delegate.getColumn("index_k", DelegatingIntColumn::new); } /** * Miller index l of a reflection. The values of * the Miller indices in the DIFFRN_REFLN category need not match * the values of the Miller indices in the REFLN category if a * transformation of the original measured cell has taken place. * Details of the cell transformation are given in * _diffrn_reflns.reduction_process. See also * _diffrn_reflns.transf_matrix[][]. * @return IntColumn */ public IntColumn getIndexL() { return delegate.getColumn("index_l", DelegatingIntColumn::new); } /** * Net intensity calculated from the diffraction counts after the * attenuator and standard scales have been applied. * @return FloatColumn */ public FloatColumn getIntensityNet() { return delegate.getColumn("intensity_net", DelegatingFloatColumn::new); } /** * Standard uncertainty (estimated standard deviation) of the * intensity calculated from the diffraction counts after the * attenuator and standard scales have been applied. * @return FloatColumn */ public FloatColumn getIntensitySigma() { return delegate.getColumn("intensity_sigma", DelegatingFloatColumn::new); } /** * The code identifying the scale applying to this reflection. * * This data item is a pointer to _diffrn_scale_group.code in the * DIFFRN_SCALE_GROUP category. * @return StrColumn */ public StrColumn getScaleGroupCode() { return delegate.getColumn("scale_group_code", DelegatingStrColumn::new); } /** * The code identifying the mode of scanning for measurements * using a diffractometer. * See _diffrn_refln.scan_width and _diffrn_refln.scan_mode_backgd. * @return StrColumn */ public StrColumn getScanMode() { return delegate.getColumn("scan_mode", DelegatingStrColumn::new); } /** * The code identifying the mode of scanning a reflection to * measure the background intensity. * @return StrColumn */ public StrColumn getScanModeBackgd() { return delegate.getColumn("scan_mode_backgd", DelegatingStrColumn::new); } /** * The rate of scanning a reflection in degrees per minute * to measure the intensity. * @return FloatColumn */ public FloatColumn getScanRate() { return delegate.getColumn("scan_rate", DelegatingFloatColumn::new); } /** * The time spent measuring each background in seconds. * @return FloatColumn */ public FloatColumn getScanTimeBackgd() { return delegate.getColumn("scan_time_backgd", DelegatingFloatColumn::new); } /** * The scan width in degrees of the scan mode defined by the code * _diffrn_refln.scan_mode. * @return FloatColumn */ public FloatColumn getScanWidth() { return delegate.getColumn("scan_width", DelegatingFloatColumn::new); } /** * The (sin theta)/lambda value in reciprocal angstroms for this * reflection. * @return FloatColumn */ public FloatColumn getSintOverLambda() { return delegate.getColumn("sint_over_lambda", DelegatingFloatColumn::new); } /** * The code identifying that this reflection was measured as a * standard intensity. * * This data item is a pointer to _diffrn_standard_refln.code in the * DIFFRN_STANDARD_REFLN category. * @return StrColumn */ public StrColumn getStandardCode() { return delegate.getColumn("standard_code", DelegatingStrColumn::new); } /** * The mean wavelength in angstroms of the radiation used to measure * the intensity of this reflection. This is an important parameter * for data collected using energy-dispersive detectors or the * Laue method. * @return FloatColumn */ public FloatColumn getWavelength() { return delegate.getColumn("wavelength", DelegatingFloatColumn::new); } /** * This data item is a pointer to _diffrn_radiation.wavelength_id in * the DIFFRN_RADIATION category. * @return StrColumn */ public StrColumn getWavelengthId() { return delegate.getColumn("wavelength_id", DelegatingStrColumn::new); } /** * The identifier of the diffraction image this reflection * is associated with. This is often the image where the * calculated reflection centroid is predicted to occur. * @return IntColumn */ public IntColumn getPdbxImageId() { return delegate.getColumn("pdbx_image_id", DelegatingIntColumn::new); } /** * The value of the angle around the scan axis for this * reflection. This is often the scan angle at which the * calculated reflection centroid is predicted to occur. * @return FloatColumn */ public FloatColumn getPdbxScanAngle() { return delegate.getColumn("pdbx_scan_angle", DelegatingFloatColumn::new); } /** * The code identifying the class to which this reflection has * been assigned. This code must match a value of * _diffrn_reflns_class.code. Reflections may be grouped into * classes for a variety of purposes. For example, for modulated * structures each reflection class may be defined by the * number m=sum|m~i~|, where the m~i~ are the integer coefficients * that, in addition to h,k,l, index the corresponding diffraction * vector in the basis defined for the reciprocal lattice. * @return StrColumn */ public StrColumn getClassCode() { return delegate.getColumn("class_code", DelegatingStrColumn::new); } /** * Standard uncertainty of the net intensity calculated from * the diffraction counts after the attenuator and standard * scales have been applied. * @return FloatColumn */ public FloatColumn getIntensityU() { return delegate.getColumn("intensity_u", DelegatingFloatColumn::new); } /** * Detector coordinate (in pixels) along the X-direction * for this reflection. This is often the position where * the calculated reflection centroid is predicted to occur. * * The detector X-direction is most often along the fast * changing array index of the 2D diffraction array, while * the Y-coordinate is along the slow changing array * index. * @return FloatColumn */ public FloatColumn getPdbxDetectorX() { return delegate.getColumn("pdbx_detector_x", DelegatingFloatColumn::new); } /** * Detector coordinate (in pixels) along the Y-direction * for this reflection. This is often the position where * the calculated reflection centroid is predicted to occur. * * The detector X-direction is most often along the fast * changing array index of the 2D diffraction array, while * the Y-coordinate is along the slow changing array * index. * @return FloatColumn */ public FloatColumn getPdbxDetectorY() { return delegate.getColumn("pdbx_detector_y", DelegatingFloatColumn::new); } /** * The value of the angle around the scan axis for this * reflection. This is often the scan angle at which the * calculated reflection centroid is predicted to occur. * @return FloatColumn */ public FloatColumn getPdbxRotationAngle() { return delegate.getColumn("pdbx_rotation_angle", DelegatingFloatColumn::new); } /** * The scale factor applied to an individual reflection * intensity at the last scaling step before merging * all measurements belonging to symmetry-unique * reflections into a merged intensity. * @return FloatColumn */ public FloatColumn getPdbxScaleValue() { return delegate.getColumn("pdbx_scale_value", DelegatingFloatColumn::new); } /** * Pointer to _diffrn_scan_frame.frame_id in the DIFFRN_SCAN_FRAME * category. * @return StrColumn */ public StrColumn getFrameId() { return delegate.getColumn("frame_id", DelegatingStrColumn::new); } /** * Pointer to _pdbx_diffrn_batch.id in the PDBX_DIFFRN_BATCH category. * @return StrColumn */ public StrColumn getPdbxBatchId() { return delegate.getColumn("pdbx_batch_id", DelegatingStrColumn::new); } /** * Detector coordinate (in pixels) along the direction of * the fast changing array index (of the 2D diffraction * data) as observed for this reflection. This is often * the position where the reflection centroid is observed. * * The fast changing array index of the 2D diffraction * array is often also defined as the detector * X-coordinate, while the slow changing array index is * defined as the Y-coordinate. This can vary depending on * the convention of the detector and the facility, * especially for multi-panel detectors. * @return FloatColumn */ public FloatColumn getPdbxDetectorObsFast() { return delegate.getColumn("pdbx_detector_obs_fast", DelegatingFloatColumn::new); } /** * Detector coordinate (in pixels) along the direction of * the slow changing array index (of the 2D diffraction * data) as observed for this reflection. This is often * the position where the reflection centroid is observed. * * The slow changing array index of the 2D diffraction * array is often also defined as the detector * Y-coordinate, while the fast changing array index is * defined as the X-coordinate. This can vary depending on * the convention of the detector and the facility, * especially for multi-panel detectors. * @return FloatColumn */ public FloatColumn getPdbxDetectorObsSlow() { return delegate.getColumn("pdbx_detector_obs_slow", DelegatingFloatColumn::new); } /** * Detector coordinate (in pixels) along the direction of * the fast changing array index (of the 2D diffraction * data) for this reflection. This is often the position * where the calculated reflection is predicted to occur. * * The fast changing array index of the 2D diffraction * array is often also defined as the detector * X-coordinate, while the slow changing array index is * defined as the Y-coordinate. This can vary depending on * the convention of the detector and the facility, * especially for multi-panel detectors. * @return FloatColumn */ public FloatColumn getPdbxDetectorCalcFast() { return delegate.getColumn("pdbx_detector_calc_fast", DelegatingFloatColumn::new); } /** * Detector coordinate (in pixels) along the direction of * the slow changing array index (of the 2D diffraction * data) for this reflection. This is often the position * where the calculated reflection is predicted to occur. * * The slow changing array index of the 2D diffraction * array is often also defined as the detector * Y-coordinate, while the fast changing array index is * defined as the X-coordinate. This can vary depending on * the convention of the detector and the facility, * especially for multi-panel detectors. * @return FloatColumn */ public FloatColumn getPdbxDetectorCalcSlow() { return delegate.getColumn("pdbx_detector_calc_slow", DelegatingFloatColumn::new); } /** * Pointer to _pdbx_diffrn_detector_panel_mapping.id in the * PDBX_DIFFRN_DETECTOR_PANEL_MAPPING category * @return StrColumn */ public StrColumn getPdbxPanelMappingId() { return delegate.getColumn("pdbx_panel_mapping_id", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/DiffrnReflns.java000066400000000000000000000334531476632315300310540ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the DIFFRN_REFLNS category record details about * the set of intensities measured in the diffraction experiment. * * The DIFFRN_REFLN data items refer to individual intensity * measurements and must be included in looped lists. * * The DIFFRN_REFLNS data items specify the parameters that apply * to all intensity measurements in a diffraction data set. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class DiffrnReflns extends DelegatingCategory { public DiffrnReflns(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "av_R_equivalents": return getAvREquivalents(); case "av_sigmaI_over_netI": return getAvSigmaIOverNetI(); case "diffrn_id": return getDiffrnId(); case "limit_h_max": return getLimitHMax(); case "limit_h_min": return getLimitHMin(); case "limit_k_max": return getLimitKMax(); case "limit_k_min": return getLimitKMin(); case "limit_l_max": return getLimitLMax(); case "limit_l_min": return getLimitLMin(); case "number": return getNumber(); case "reduction_process": return getReductionProcess(); case "theta_max": return getThetaMax(); case "theta_min": return getThetaMin(); case "transf_matrix[1][1]": return getTransfMatrix11(); case "transf_matrix[1][2]": return getTransfMatrix12(); case "transf_matrix[1][3]": return getTransfMatrix13(); case "transf_matrix[2][1]": return getTransfMatrix21(); case "transf_matrix[2][2]": return getTransfMatrix22(); case "transf_matrix[2][3]": return getTransfMatrix23(); case "transf_matrix[3][1]": return getTransfMatrix31(); case "transf_matrix[3][2]": return getTransfMatrix32(); case "transf_matrix[3][3]": return getTransfMatrix33(); case "av_unetI/netI": return getAvUnetI_netI(); case "pdbx_d_res_low": return getPdbxDResLow(); case "pdbx_d_res_high": return getPdbxDResHigh(); case "pdbx_percent_possible_obs": return getPdbxPercentPossibleObs(); case "pdbx_Rmerge_I_obs": return getPdbxRmergeIObs(); case "pdbx_Rsym_value": return getPdbxRsymValue(); case "pdbx_chi_squared": return getPdbxChiSquared(); case "pdbx_redundancy": return getPdbxRedundancy(); case "pdbx_rejects": return getPdbxRejects(); case "pdbx_observed_criterion": return getPdbxObservedCriterion(); case "pdbx_number_obs": return getPdbxNumberObs(); default: return new DelegatingColumn(column); } } /** * The residual [sum|avdel(I)| / sum|av(I)|] for symmetry-equivalent * reflections used to calculate the average intensity av(I). The * avdel(I) term is the average absolute difference between av(I) * and the individual symmetry-equivalent intensities. * @return FloatColumn */ public FloatColumn getAvREquivalents() { return delegate.getColumn("av_R_equivalents", DelegatingFloatColumn::new); } /** * Measure [sum|sigma(I)|/sum|net(I)|] for all measured reflections. * @return FloatColumn */ public FloatColumn getAvSigmaIOverNetI() { return delegate.getColumn("av_sigmaI_over_netI", DelegatingFloatColumn::new); } /** * This data item is a pointer to _diffrn.id in the DIFFRN * category. * @return StrColumn */ public StrColumn getDiffrnId() { return delegate.getColumn("diffrn_id", DelegatingStrColumn::new); } /** * The maximum value of the Miller index h for the * reflection data specified by _diffrn_refln.index_h. * @return IntColumn */ public IntColumn getLimitHMax() { return delegate.getColumn("limit_h_max", DelegatingIntColumn::new); } /** * The minimum value of the Miller index h for the * reflection data specified by _diffrn_refln.index_h. * @return IntColumn */ public IntColumn getLimitHMin() { return delegate.getColumn("limit_h_min", DelegatingIntColumn::new); } /** * The maximum value of the Miller index k for the * reflection data specified by _diffrn_refln.index_k. * @return IntColumn */ public IntColumn getLimitKMax() { return delegate.getColumn("limit_k_max", DelegatingIntColumn::new); } /** * The minimum value of the Miller index k for the * reflection data specified by _diffrn_refln.index_k. * @return IntColumn */ public IntColumn getLimitKMin() { return delegate.getColumn("limit_k_min", DelegatingIntColumn::new); } /** * The maximum value of the Miller index l for the * reflection data specified by _diffrn_refln.index_l. * @return IntColumn */ public IntColumn getLimitLMax() { return delegate.getColumn("limit_l_max", DelegatingIntColumn::new); } /** * The minimum value of the Miller index l for the * reflection data specified by _diffrn_refln.index_l. * @return IntColumn */ public IntColumn getLimitLMin() { return delegate.getColumn("limit_l_min", DelegatingIntColumn::new); } /** * The total number of measured intensities, excluding reflections * that are classified as systematically absent. * @return IntColumn */ public IntColumn getNumber() { return delegate.getColumn("number", DelegatingIntColumn::new); } /** * A description of the process used to reduce the intensity data * into structure-factor magnitudes. * @return StrColumn */ public StrColumn getReductionProcess() { return delegate.getColumn("reduction_process", DelegatingStrColumn::new); } /** * Maximum theta angle in degrees for the measured diffraction * intensities. * @return FloatColumn */ public FloatColumn getThetaMax() { return delegate.getColumn("theta_max", DelegatingFloatColumn::new); } /** * Minimum theta angle in degrees for the measured diffraction * intensities. * @return FloatColumn */ public FloatColumn getThetaMin() { return delegate.getColumn("theta_min", DelegatingFloatColumn::new); } /** * The elements of the 3x3 matrix used to transform Miller * indices in the DIFFRN_REFLN category into the Miller indices in * the REFLN category. * @return FloatColumn */ public FloatColumn getTransfMatrix11() { return delegate.getColumn("transf_matrix[1][1]", DelegatingFloatColumn::new); } /** * The elements of the 3x3 matrix used to transform Miller * indices in the DIFFRN_REFLN category into the Miller indices in * the REFLN category. * @return FloatColumn */ public FloatColumn getTransfMatrix12() { return delegate.getColumn("transf_matrix[1][2]", DelegatingFloatColumn::new); } /** * The elements of the 3x3 matrix used to transform Miller * indices in the DIFFRN_REFLN category into the Miller indices in * the REFLN category. * @return FloatColumn */ public FloatColumn getTransfMatrix13() { return delegate.getColumn("transf_matrix[1][3]", DelegatingFloatColumn::new); } /** * The elements of the 3x3 matrix used to transform Miller * indices in the DIFFRN_REFLN category into the Miller indices in * the REFLN category. * @return FloatColumn */ public FloatColumn getTransfMatrix21() { return delegate.getColumn("transf_matrix[2][1]", DelegatingFloatColumn::new); } /** * The elements of the 3x3 matrix used to transform Miller * indices in the DIFFRN_REFLN category into the Miller indices in * the REFLN category. * @return FloatColumn */ public FloatColumn getTransfMatrix22() { return delegate.getColumn("transf_matrix[2][2]", DelegatingFloatColumn::new); } /** * The elements of the 3x3 matrix used to transform Miller * indices in the DIFFRN_REFLN category into the Miller indices in * the REFLN category. * @return FloatColumn */ public FloatColumn getTransfMatrix23() { return delegate.getColumn("transf_matrix[2][3]", DelegatingFloatColumn::new); } /** * The elements of the 3x3 matrix used to transform Miller * indices in the DIFFRN_REFLN category into the Miller indices in * the REFLN category. * @return FloatColumn */ public FloatColumn getTransfMatrix31() { return delegate.getColumn("transf_matrix[3][1]", DelegatingFloatColumn::new); } /** * The elements of the 3x3 matrix used to transform Miller * indices in the DIFFRN_REFLN category into the Miller indices in * the REFLN category. * @return FloatColumn */ public FloatColumn getTransfMatrix32() { return delegate.getColumn("transf_matrix[3][2]", DelegatingFloatColumn::new); } /** * The elements of the 3x3 matrix used to transform Miller * indices in the DIFFRN_REFLN category into the Miller indices in * the REFLN category. * @return FloatColumn */ public FloatColumn getTransfMatrix33() { return delegate.getColumn("transf_matrix[3][3]", DelegatingFloatColumn::new); } /** * Measure [sum u(net I)|/sum|net I|] for all measured reflections. * @return FloatColumn */ public FloatColumn getAvUnetI_netI() { return delegate.getColumn("av_unetI/netI", DelegatingFloatColumn::new); } /** * The lowest resolution for the interplanar spacings in the * reflection data set. This is the largest d value. * @return FloatColumn */ public FloatColumn getPdbxDResLow() { return delegate.getColumn("pdbx_d_res_low", DelegatingFloatColumn::new); } /** * The highest resolution for the interplanar spacings in the * reflection data set. This is the smallest d value. * @return FloatColumn */ public FloatColumn getPdbxDResHigh() { return delegate.getColumn("pdbx_d_res_high", DelegatingFloatColumn::new); } /** * The percentage of geometrically possible reflections represented * by reflections that satisfy the resolution limits established * by _diffrn_reflns.d_resolution_high and _diffrn_reflns.d_resolution_low and * the observation limit established by _diffrn_reflns.observed_criterion. * @return FloatColumn */ public FloatColumn getPdbxPercentPossibleObs() { return delegate.getColumn("pdbx_percent_possible_obs", DelegatingFloatColumn::new); } /** * The R factor for merging the reflections that satisfy the * resolution limits established by _diffrn_reflns.d_resolution_high * and _diffrn_reflns.d_resolution_low and the observation limit * established by _diffrn_reflns.observed_criterion. * * * Rmerge(I) = [sum~i~(sum~j~|I~j~ - |)] / [sum~i~(sum~j~)] * * * I~j~ = the intensity of the jth observation of reflection i * = the mean of the amplitudes of all observations of * reflection i * * sum~i~ is taken over all reflections * sum~j~ is taken over all observations of each reflection * @return FloatColumn */ public FloatColumn getPdbxRmergeIObs() { return delegate.getColumn("pdbx_Rmerge_I_obs", DelegatingFloatColumn::new); } /** * The R factor for averaging the symmetry related reflections to a * unique data set. * @return FloatColumn */ public FloatColumn getPdbxRsymValue() { return delegate.getColumn("pdbx_Rsym_value", DelegatingFloatColumn::new); } /** * Overall Chi-squared statistic for the data set. * @return FloatColumn */ public FloatColumn getPdbxChiSquared() { return delegate.getColumn("pdbx_chi_squared", DelegatingFloatColumn::new); } /** * The overall redundancy for the data set. * @return FloatColumn */ public FloatColumn getPdbxRedundancy() { return delegate.getColumn("pdbx_redundancy", DelegatingFloatColumn::new); } /** * The number of rejected reflections in the data set. * The reflections may be rejected by setting the * observation criterion, _diffrn_reflns.observed_criterion. * @return IntColumn */ public IntColumn getPdbxRejects() { return delegate.getColumn("pdbx_rejects", DelegatingIntColumn::new); } /** * The criterion used to classify a reflection as 'observed'. This * criterion is usually expressed in terms of a sigma(I) or * sigma(F) threshold. * @return FloatColumn */ public FloatColumn getPdbxObservedCriterion() { return delegate.getColumn("pdbx_observed_criterion", DelegatingFloatColumn::new); } /** * The number of reflections satisfying the observation criterion * as in _diffrn_reflns.pdbx_observed_criterion * @return IntColumn */ public IntColumn getPdbxNumberObs() { return delegate.getColumn("pdbx_number_obs", DelegatingIntColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/DiffrnReflnsClass.java000066400000000000000000000071041476632315300320340ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the DIFFRN_REFLNS_CLASS category record details * about the classes of reflections measured in the diffraction * experiment. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class DiffrnReflnsClass extends DelegatingCategory { public DiffrnReflnsClass(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "av_R_eq": return getAvREq(); case "av_sgI/I": return getAvSgI_I(); case "av_uI/I": return getAvUI_I(); case "code": return getCode(); case "description": return getDescription(); case "d_res_high": return getDResHigh(); case "d_res_low": return getDResLow(); case "number": return getNumber(); default: return new DelegatingColumn(column); } } /** * For each reflection class, the residual * [sum av|del(I)|/sum|av(I)|] for symmetry-equivalent reflections * used to calculate the average intensity av(I). The av|del(I)| * term is the average absolute difference between av(I) and the * individual intensities. * @return FloatColumn */ public FloatColumn getAvREq() { return delegate.getColumn("av_R_eq", DelegatingFloatColumn::new); } /** * Measure [sum|sigma(net I)|/sum|net I|] for all measured intensities * in a reflection class. * @return FloatColumn */ public FloatColumn getAvSgI_I() { return delegate.getColumn("av_sgI/I", DelegatingFloatColumn::new); } /** * Measure [sum|u(net I)|/sum|net I|] for all measured intensities * in a reflection class. * @return FloatColumn */ public FloatColumn getAvUI_I() { return delegate.getColumn("av_uI/I", DelegatingFloatColumn::new); } /** * The code identifying a certain reflection class. * @return StrColumn */ public StrColumn getCode() { return delegate.getColumn("code", DelegatingStrColumn::new); } /** * Description of each reflection class. * @return StrColumn */ public StrColumn getDescription() { return delegate.getColumn("description", DelegatingStrColumn::new); } /** * The smallest value in angstroms for the interplanar * spacings for the reflections in each measured reflection class. * This is called the highest resolution for this reflection class. * @return FloatColumn */ public FloatColumn getDResHigh() { return delegate.getColumn("d_res_high", DelegatingFloatColumn::new); } /** * The largest value in angstroms of the interplanar * spacings for the reflections for each measured reflection class. * This is called the lowest resolution for this reflection class. * @return FloatColumn */ public FloatColumn getDResLow() { return delegate.getColumn("d_res_low", DelegatingFloatColumn::new); } /** * The total number of measured intensities for each reflection * class, excluding the systematic absences arising from * centring translations. * @return IntColumn */ public IntColumn getNumber() { return delegate.getColumn("number", DelegatingIntColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/DiffrnScaleGroup.java000066400000000000000000000032171476632315300316620ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the DIFFRN_SCALE_GROUP category record details * of the scaling factors applied to place all intensities in the * reflection lists on a common scale. * Scaling groups might, for example, correspond to each film in a * multi-film data set or each crystal in a multi-crystal data set. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class DiffrnScaleGroup extends DelegatingCategory { public DiffrnScaleGroup(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "code": return getCode(); case "I_net": return getINet(); default: return new DelegatingColumn(column); } } /** * The value of _diffrn_scale_group.code must uniquely identify a * record in the DIFFRN_SCALE_GROUP list. * * Note that this item need not be a number; it can be any unique * identifier. * @return StrColumn */ public StrColumn getCode() { return delegate.getColumn("code", DelegatingStrColumn::new); } /** * The scale for a specific measurement group which is to be * multiplied with the net intensity to place all intensities * in the DIFFRN_REFLN or REFLN list on a common scale. * @return FloatColumn */ public FloatColumn getINet() { return delegate.getColumn("I_net", DelegatingFloatColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/DiffrnScan.java000066400000000000000000000125351476632315300305050ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the DIFFRN_SCAN category describe the parameters of one * or more scans, relating axis positions to frames. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class DiffrnScan extends DelegatingCategory { public DiffrnScan(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "date_end": return getDateEnd(); case "date_end_estimated": return getDateEndEstimated(); case "date_start": return getDateStart(); case "integration_time": return getIntegrationTime(); case "frame_id_start": return getFrameIdStart(); case "frame_id_end": return getFrameIdEnd(); case "frames": return getFrames(); case "time_period": return getTimePeriod(); case "time_rstrt_incr": return getTimeRstrtIncr(); default: return new DelegatingColumn(column); } } /** * The value of _diffrn_scan.id uniquely identifies each * scan. The identifier is used to tie together all the * information about the scan. * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * The date and time of the end of the scan. Note that this * may be an estimate generated during the scan, before the * precise time of the end of the scan is known, in which * case _diffrn_scan.date_end_estimated should be used instead. * @return StrColumn */ public StrColumn getDateEnd() { return delegate.getColumn("date_end", DelegatingStrColumn::new); } /** * The estimated date and time of the end of the scan. Note * that this may be generated at the start or during the scan, * before the precise time of the end of the scan is known. * @return StrColumn */ public StrColumn getDateEndEstimated() { return delegate.getColumn("date_end_estimated", DelegatingStrColumn::new); } /** * The date and time of the start of the scan. * @return StrColumn */ public StrColumn getDateStart() { return delegate.getColumn("date_start", DelegatingStrColumn::new); } /** * Approximate average time in seconds to integrate each * step of the scan. The precise time for integration * of each particular step must be provided in * _diffrn_scan_frame.integration_time, even * if all steps have the same integration time. * @return FloatColumn */ public FloatColumn getIntegrationTime() { return delegate.getColumn("integration_time", DelegatingFloatColumn::new); } /** * The value of this data item is the identifier of the * first frame in the scan. * * This item is a pointer to _diffrn_data_frame.id in the * DIFFRN_DATA_FRAME category. * @return StrColumn */ public StrColumn getFrameIdStart() { return delegate.getColumn("frame_id_start", DelegatingStrColumn::new); } /** * The value of this data item is the identifier of the * last frame in the scan. * * This item is a pointer to _diffrn_data_frame.id in the * DIFFRN_DATA_FRAME category. * @return StrColumn */ public StrColumn getFrameIdEnd() { return delegate.getColumn("frame_id_end", DelegatingStrColumn::new); } /** * The value of this data item is the number of frames in * the scan. * @return IntColumn */ public IntColumn getFrames() { return delegate.getColumn("frames", DelegatingIntColumn::new); } /** * Approximate average time in seconds between the start * of each step of the scan. The precise start-to-start * time increment of each particular step may be provided in * _diffrn_scan_frame.time_period. * @return FloatColumn */ public FloatColumn getTimePeriod() { return delegate.getColumn("time_period", DelegatingFloatColumn::new); } /** * Approximate average time in seconds between the end * of integration of each step of the scan and the start * of integration of the next step. * * In general, this will agree with * _diffrn_scan_frame.time_rstrt_incr . The * sum of the values of _diffrn_scan_frame.integration_time * and _diffrn_scan_frame.time_rstrt_incr is the * time from the start of integration of one frame and the start of * integration for the next frame and should equal the value of * _diffrn_scan_frame.time_period for this * frame. If the individual frame values vary, then the value of * _diffrn_scan.time_rstrt_incr will be * representative of the ensemble of values of * _diffrn_scan_frame.time_rstrt_incr (e.g. * the mean). * @return FloatColumn */ public FloatColumn getTimeRstrtIncr() { return delegate.getColumn("time_rstrt_incr", DelegatingFloatColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/DiffrnScanAxis.java000066400000000000000000000210141476632315300313220ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the DIFFRN_SCAN_AXIS category describe the settings of * axes for particular scans. Unspecified axes are assumed to be at * their zero points. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class DiffrnScanAxis extends DelegatingCategory { public DiffrnScanAxis(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "scan_id": return getScanId(); case "axis_id": return getAxisId(); case "angle_start": return getAngleStart(); case "angle_range": return getAngleRange(); case "angle_increment": return getAngleIncrement(); case "angle_rstrt_incr": return getAngleRstrtIncr(); case "displacement_start": return getDisplacementStart(); case "displacement_range": return getDisplacementRange(); case "displacement_increment": return getDisplacementIncrement(); case "displacement_rstrt_incr": return getDisplacementRstrtIncr(); case "reference_angle": return getReferenceAngle(); case "reference_displacement": return getReferenceDisplacement(); default: return new DelegatingColumn(column); } } /** * The value of this data item is the identifier of the * scan for which axis settings are being specified. * * Multiple axes may be specified for the same value of * _diffrn_scan.id. * * This item is a pointer to _diffrn_scan.id in the * DIFFRN_SCAN category. * @return StrColumn */ public StrColumn getScanId() { return delegate.getColumn("scan_id", DelegatingStrColumn::new); } /** * The value of this data item is the identifier of one of * the axes for the scan for which settings are being specified. * * Multiple axes may be specified for the same value of * _diffrn_scan.id. * * This item is a pointer to _axis.id in the * AXIS category. * @return StrColumn */ public StrColumn getAxisId() { return delegate.getColumn("axis_id", DelegatingStrColumn::new); } /** * The starting position for the specified axis in degrees. * @return FloatColumn */ public FloatColumn getAngleStart() { return delegate.getColumn("angle_start", DelegatingFloatColumn::new); } /** * The range from the starting position for the specified axis * in degrees. * @return FloatColumn */ public FloatColumn getAngleRange() { return delegate.getColumn("angle_range", DelegatingFloatColumn::new); } /** * The increment for each step for the specified axis * in degrees. In general, this will agree with * _diffrn_scan_frame_axis.angle_increment . The * sum of the values of _diffrn_scan_frame_axis.angle and * _diffrn_scan_frame_axis.angle_increment is the * angular setting of the axis at the end of the integration * time for a given frame. If the individual frame values * vary, then the value of * _diffrn_scan_axis.angle_increment will be * representative * of the ensemble of values of * _diffrn_scan_frame_axis.angle_increment (e.g. * the mean). * @return FloatColumn */ public FloatColumn getAngleIncrement() { return delegate.getColumn("angle_increment", DelegatingFloatColumn::new); } /** * The increment after each step for the specified axis * in degrees. In general, this will agree with * _diffrn_scan_frame_axis.angle_rstrt_incr . The * sum of the values of _diffrn_scan_frame_axis.angle, * _diffrn_scan_frame_axis.angle_increment * and _diffrn_scan_frame_axis.angle_rstrt_incr is the * angular setting of the axis at the start of the integration * time for the next frame relative to a given frame and * should equal _diffrn_scan_frame_axis.angle for this * next frame. If the individual frame values * vary, then the value of * _diffrn_scan_axis.angle_rstrt_incr will be * representative * of the ensemble of values of * _diffrn_scan_frame_axis.angle_rstrt_incr (e.g. * the mean). * @return FloatColumn */ public FloatColumn getAngleRstrtIncr() { return delegate.getColumn("angle_rstrt_incr", DelegatingFloatColumn::new); } /** * The starting position for the specified axis in millimetres. * @return FloatColumn */ public FloatColumn getDisplacementStart() { return delegate.getColumn("displacement_start", DelegatingFloatColumn::new); } /** * The range from the starting position for the specified axis * in millimetres. * @return FloatColumn */ public FloatColumn getDisplacementRange() { return delegate.getColumn("displacement_range", DelegatingFloatColumn::new); } /** * The increment for each step for the specified axis * in millimetres. In general, this will agree with * _diffrn_scan_frame_axis.displacement_increment. * The sum of the values of * _diffrn_scan_frame_axis.displacement and * _diffrn_scan_frame_axis.displacement_increment is the * angular setting of the axis at the end of the integration * time for a given frame. If the individual frame values * vary, then the value of * _diffrn_scan_axis.displacement_increment will be * representative of the ensemble of values of * _diffrn_scan_frame_axis.displacement_increment (e.g. * the mean). * @return FloatColumn */ public FloatColumn getDisplacementIncrement() { return delegate.getColumn("displacement_increment", DelegatingFloatColumn::new); } /** * The increment for each step for the specified axis * in millimetres. In general, this will agree with * _diffrn_scan_frame_axis.displacement_rstrt_incr. * The sum of the values of * _diffrn_scan_frame_axis.displacement, * _diffrn_scan_frame_axis.displacement_increment and * _diffrn_scan_frame_axis.displacement_rstrt_incr is the * angular setting of the axis at the start of the integration * time for the next frame relative to a given frame and * should equal _diffrn_scan_frame_axis.displacement * for this next frame. If the individual frame values * vary, then the value of * _diffrn_scan_axis.displacement_rstrt_incr will be * representative of the ensemble of values of * _diffrn_scan_frame_axis.displacement_rstrt_incr (e.g. * the mean). * @return FloatColumn */ public FloatColumn getDisplacementRstrtIncr() { return delegate.getColumn("displacement_rstrt_incr", DelegatingFloatColumn::new); } /** * The setting of the specified axis in degrees * against which measurements of the reference beam centre * and reference detector distance should be made. * * In general, this will agree with * _diffrn_scan_frame_axis.reference_angle. * * If the individual frame values vary, then the value of * _diffrn_scan_axis.reference_angle will be * representative of the ensemble of values of * _diffrn_scan_frame_axis.reference_angle (e.g. * the mean). * * If not specified, the value defaults to zero. * @return FloatColumn */ public FloatColumn getReferenceAngle() { return delegate.getColumn("reference_angle", DelegatingFloatColumn::new); } /** * The setting of the specified axis in millimetres * against which measurements of the reference beam centre * and reference detector distance should be made. * * In general, this will agree with * _diffrn_scan_frame_axis.reference_displacement. * * If the individual frame values vary, then the value of * _diffrn_scan_axis.reference_displacement will be * representative of the ensemble of values of * _diffrn_scan_frame_axis.reference_displacement (e.g. * the mean). * @return FloatColumn */ public FloatColumn getReferenceDisplacement() { return delegate.getColumn("reference_displacement", DelegatingFloatColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/DiffrnScanCollection.java000066400000000000000000000047321476632315300325210ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the DIFFRN_SCAN_COLLECTION category describe * the collection strategy for each scan. * * This category is a preliminary version being developed as * synchrotron and XFEL collection strategies evolve. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class DiffrnScanCollection extends DelegatingCategory { public DiffrnScanCollection(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "details": return getDetails(); case "scan_id": return getScanId(); case "type": return getType(); case "translation_width": return getTranslationWidth(); default: return new DelegatingColumn(column); } } /** * The value of _diffrn_scan_collection.details should give a * description of special aspects of each collection strategy. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } /** * The value of _diffrn_scan_collection.scan_id identifies the scan * containing this frame. * * This item is a pointer to _diffrn_scan.id in the * DIFFRN_SCAN category. * * In the case of a single-scan dataset, the value is implicit. * @return StrColumn */ public StrColumn getScanId() { return delegate.getColumn("scan_id", DelegatingStrColumn::new); } /** * The value of _diffrn_scan_collection.type identifies * the strategy used in this scan, e.g. `rotation', 'raster', * 'vector', 'still', etc. * * The default is 'rotation'. * @return StrColumn */ public StrColumn getType() { return delegate.getColumn("type", DelegatingStrColumn::new); } /** * The value of _diffrn_scan_collection.translation_width * gives the average single step translation in micrometres * in collection strategies for which this information is * appropriate, e.g. 'vector'. * @return FloatColumn */ public FloatColumn getTranslationWidth() { return delegate.getColumn("translation_width", DelegatingFloatColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/DiffrnScanFrame.java000066400000000000000000000127431476632315300314610ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the DIFFRN_SCAN_FRAME category describe * the relationships of particular frames to scans. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class DiffrnScanFrame extends DelegatingCategory { public DiffrnScanFrame(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "date": return getDate(); case "frame_id": return getFrameId(); case "frame_number": return getFrameNumber(); case "integration_time": return getIntegrationTime(); case "polarizn_Stokes_I": return getPolariznStokesI(); case "scan_id": return getScanId(); case "time_period": return getTimePeriod(); case "time_rstrt_incr": return getTimeRstrtIncr(); default: return new DelegatingColumn(column); } } /** * The date and time of the start of the frame being scanned. * @return StrColumn */ public StrColumn getDate() { return delegate.getColumn("date", DelegatingStrColumn::new); } /** * The value of this data item is the identifier of the * frame being examined. * * This item is a pointer to _diffrn_data_frame.id in the * DIFFRN_DATA_FRAME category. * @return StrColumn */ public StrColumn getFrameId() { return delegate.getColumn("frame_id", DelegatingStrColumn::new); } /** * The value of this data item is the number of the frame * within the scan, starting with 1. It is not necessarily * the same as the value of _diffrn_scan_frame.frame_id, * but it may be. * @return IntColumn */ public IntColumn getFrameNumber() { return delegate.getColumn("frame_number", DelegatingIntColumn::new); } /** * The time in seconds to integrate this step of the scan. * This should be the precise time of integration of each * particular frame. The value of this data item should * be given explicitly for each frame and not inferred * from the value of _diffrn_scan.integration_time. * @return FloatColumn */ public FloatColumn getIntegrationTime() { return delegate.getColumn("integration_time", DelegatingFloatColumn::new); } /** * The quantity Ip+In+Inp, where Ip is the intensity (amplitude * squared) of the electric vector in the plane of polarization, * In is the intensity (amplitude squared) of the electric vector * in the plane of the normal to the plane of polarization, * and Inp is the intensity (amplitude squared) of the * non-polarized (incoherent) electric vector. * * This is an average or other representative sample of the * frame. * * This is the first of the Stokes polarization parameters, * I, Q, U, V [also known as I, M, C, S; see Berry et al. (1977)]. * * If the absolute intensity is not known, the value 1.0 * is assumed for I, and all four Stokes parameters are * dimensionless. When the absolute intensity is known, * all four Stokes parameters are in units of watts per * square metre. * * Note that, if the polarized intensity Ip+In is required, * (Ip+In)^2^ is the sum of Q^2^+U^2^+V^2^. * * Reference: * Berry, H. H., Gabrielse, G. & Livingston, A. E. (1977). * 'Measurement of the Stokes parameters of light', * Appl. Optics, 16:12, 3200--3205. * @return FloatColumn */ public FloatColumn getPolariznStokesI() { return delegate.getColumn("polarizn_Stokes_I", DelegatingFloatColumn::new); } /** * The value of _diffrn_scan_frame.scan_id identifies the scan * containing this frame. * * This item is a pointer to _diffrn_scan.id in the * DIFFRN_SCAN category. * @return StrColumn */ public StrColumn getScanId() { return delegate.getColumn("scan_id", DelegatingStrColumn::new); } /** * The time in seconds between the start of this frame and the * start of the next frame, if any. If there is no next frame, * a null value should be given. * @return FloatColumn */ public FloatColumn getTimePeriod() { return delegate.getColumn("time_period", DelegatingFloatColumn::new); } /** * The time in seconds between the end of integration of this step of the scan * and the start of integration of the next step. * * The sum of the values of _diffrn_scan_frame.integration_time * and _diffrn_scan_frame.time_rstrt_incr is the * time from the start of integration of one frame and the start of * integration for the next frame and should equal the value of * _diffrn_scan_frame.time_period for this * frame. The value of _diffrn_scan.time_rstrt_incr will be * representative of the ensemble of values of * _diffrn_scan_frame.time_rstrt_incr (e.g. * the mean). * * If there is no next frame, a null value should be given. * @return FloatColumn */ public FloatColumn getTimeRstrtIncr() { return delegate.getColumn("time_rstrt_incr", DelegatingFloatColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/DiffrnScanFrameAxis.java000066400000000000000000000151741476632315300323070ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the DIFFRN_SCAN_FRAME_AXIS category describe the * settings of axes for particular frames. Unspecified axes are * assumed to be at their zero points. If, for any given frame, * nonzero values apply for any of the data items in this category, * those values should be given explicitly in this category and not * simply inferred from values in DIFFRN_SCAN_AXIS. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class DiffrnScanFrameAxis extends DelegatingCategory { public DiffrnScanFrameAxis(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "axis_id": return getAxisId(); case "angle": return getAngle(); case "angle_increment": return getAngleIncrement(); case "angle_rstrt_incr": return getAngleRstrtIncr(); case "displacement": return getDisplacement(); case "displacement_increment": return getDisplacementIncrement(); case "displacement_rstrt_incr": return getDisplacementRstrtIncr(); case "frame_id": return getFrameId(); case "reference_angle": return getReferenceAngle(); case "reference_displacement": return getReferenceDisplacement(); default: return new DelegatingColumn(column); } } /** * The value of this data item is the identifier of one of * the axes for the frame for which settings are being specified. * * Multiple axes may be specified for the same value of * _diffrn_scan_frame.frame_id. * * This item is a pointer to _axis.id in the * AXIS category. * @return StrColumn */ public StrColumn getAxisId() { return delegate.getColumn("axis_id", DelegatingStrColumn::new); } /** * The setting of the specified axis in degrees for this frame. * This is the setting at the start of the integration time. * @return FloatColumn */ public FloatColumn getAngle() { return delegate.getColumn("angle", DelegatingFloatColumn::new); } /** * The increment for this frame for the angular setting of * the specified axis in degrees. The sum of the values * of _diffrn_scan_frame_axis.angle and * _diffrn_scan_frame_axis.angle_increment is the * angular setting of the axis at the end of the integration * time for this frame. * @return FloatColumn */ public FloatColumn getAngleIncrement() { return delegate.getColumn("angle_increment", DelegatingFloatColumn::new); } /** * The increment after this frame for the angular setting of * the specified axis in degrees. The sum of the values * of _diffrn_scan_frame_axis.angle, * _diffrn_scan_frame_axis.angle_increment and * _diffrn_scan_frame_axis.angle_rstrt_incr is the * angular setting of the axis at the start of the integration * time for the next frame and should equal * _diffrn_scan_frame_axis.angle for this next frame. * @return FloatColumn */ public FloatColumn getAngleRstrtIncr() { return delegate.getColumn("angle_rstrt_incr", DelegatingFloatColumn::new); } /** * The setting of the specified axis in millimetres for this * frame. This is the setting at the start of the integration * time. * @return FloatColumn */ public FloatColumn getDisplacement() { return delegate.getColumn("displacement", DelegatingFloatColumn::new); } /** * The increment for this frame for the displacement setting of * the specified axis in millimetres. The sum of the values * of _diffrn_scan_frame_axis.displacement and * _diffrn_scan_frame_axis.displacement_increment is the * angular setting of the axis at the end of the integration * time for this frame. * @return FloatColumn */ public FloatColumn getDisplacementIncrement() { return delegate.getColumn("displacement_increment", DelegatingFloatColumn::new); } /** * The increment for this frame for the displacement setting of * the specified axis in millimetres. The sum of the values * of _diffrn_scan_frame_axis.displacement, * _diffrn_scan_frame_axis.displacement_increment and * _diffrn_scan_frame_axis.displacement_rstrt_incr is the * angular setting of the axis at the start of the integration * time for the next frame and should equal * _diffrn_scan_frame_axis.displacement for this next frame. * @return FloatColumn */ public FloatColumn getDisplacementRstrtIncr() { return delegate.getColumn("displacement_rstrt_incr", DelegatingFloatColumn::new); } /** * The value of this data item is the identifier of the * frame for which axis settings are being specified. * * Multiple axes may be specified for the same value of * _diffrn_scan_frame.frame_id. * * This item is a pointer to _diffrn_data_frame.id in the * DIFFRN_DATA_FRAME category. * @return StrColumn */ public StrColumn getFrameId() { return delegate.getColumn("frame_id", DelegatingStrColumn::new); } /** * The setting of the specified axis in degrees * against which measurements of the reference beam centre * and reference detector distance should be made. * * This is normally the same for all frames, but the * option is provided here of making changes when * needed. * * If not provided, it is assumed to be zero. * @return FloatColumn */ public FloatColumn getReferenceAngle() { return delegate.getColumn("reference_angle", DelegatingFloatColumn::new); } /** * The setting of the specified axis in millimetres for this * frame against which measurements of the reference beam centre * and reference detector distance should be made. * * This is normally the same for all frames, but the * option is provided here of making changes when * needed. * * If not provided, it is assumed to be equal to * _diffrn_scan_frame_axis.displacement. * @return FloatColumn */ public FloatColumn getReferenceDisplacement() { return delegate.getColumn("reference_displacement", DelegatingFloatColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/DiffrnSource.java000066400000000000000000000131161476632315300310550ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the DIFFRN_SOURCE category record details of * the source of radiation used in the diffraction experiment. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class DiffrnSource extends DelegatingCategory { public DiffrnSource(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "current": return getCurrent(); case "details": return getDetails(); case "diffrn_id": return getDiffrnId(); case "power": return getPower(); case "size": return getSize(); case "source": return getSource(); case "target": return getTarget(); case "type": return getType(); case "voltage": return getVoltage(); case "take-off_angle": return getTake_offAngle(); case "pdbx_wavelength_list": return getPdbxWavelengthList(); case "pdbx_wavelength": return getPdbxWavelength(); case "pdbx_synchrotron_beamline": return getPdbxSynchrotronBeamline(); case "pdbx_synchrotron_site": return getPdbxSynchrotronSite(); case "pdbx_synchrotron_y_n": return getPdbxSynchrotronYN(); case "pdbx_source_specific_beamline": return getPdbxSourceSpecificBeamline(); default: return new DelegatingColumn(column); } } /** * The current in milliamperes at which the radiation source * was operated. * @return FloatColumn */ public FloatColumn getCurrent() { return delegate.getColumn("current", DelegatingFloatColumn::new); } /** * A description of special aspects of the radiation source used. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } /** * This data item is a pointer to _diffrn.id in the DIFFRN * category. * @return StrColumn */ public StrColumn getDiffrnId() { return delegate.getColumn("diffrn_id", DelegatingStrColumn::new); } /** * The power in kilowatts at which the radiation source * was operated. * @return FloatColumn */ public FloatColumn getPower() { return delegate.getColumn("power", DelegatingFloatColumn::new); } /** * The dimensions of the source as viewed from the sample. * @return StrColumn */ public StrColumn getSize() { return delegate.getColumn("size", DelegatingStrColumn::new); } /** * The general class of the radiation source. * @return StrColumn */ public StrColumn getSource() { return delegate.getColumn("source", DelegatingStrColumn::new); } /** * The chemical element symbol for the X-ray target * (usually the anode) used to generate X-rays. * This can also be used for spallation sources. * @return StrColumn */ public StrColumn getTarget() { return delegate.getColumn("target", DelegatingStrColumn::new); } /** * The make, model or name of the source of radiation. * @return StrColumn */ public StrColumn getType() { return delegate.getColumn("type", DelegatingStrColumn::new); } /** * The voltage in kilovolts at which the radiation source was * operated. * @return FloatColumn */ public FloatColumn getVoltage() { return delegate.getColumn("voltage", DelegatingFloatColumn::new); } /** * The complement of the angle in degrees between the normal * to the surface of the X-ray tube target and the primary * X-ray beam for beams generated by traditional X-ray tubes. * @return FloatColumn */ public FloatColumn getTake_offAngle() { return delegate.getColumn("take-off_angle", DelegatingFloatColumn::new); } /** * Comma separated list of wavelengths or wavelength range. * @return StrColumn */ public StrColumn getPdbxWavelengthList() { return delegate.getColumn("pdbx_wavelength_list", DelegatingStrColumn::new); } /** * Wavelength of radiation. * @return StrColumn */ public StrColumn getPdbxWavelength() { return delegate.getColumn("pdbx_wavelength", DelegatingStrColumn::new); } /** * Synchrotron beamline. * @return StrColumn */ public StrColumn getPdbxSynchrotronBeamline() { return delegate.getColumn("pdbx_synchrotron_beamline", DelegatingStrColumn::new); } /** * Synchrotron site. * @return StrColumn */ public StrColumn getPdbxSynchrotronSite() { return delegate.getColumn("pdbx_synchrotron_site", DelegatingStrColumn::new); } /** * Yes/No if synchrotron source was used or not. * @return StrColumn */ public StrColumn getPdbxSynchrotronYN() { return delegate.getColumn("pdbx_synchrotron_y_n", DelegatingStrColumn::new); } /** * Beamline for synchrotron source. * @return StrColumn */ public StrColumn getPdbxSourceSpecificBeamline() { return delegate.getColumn("pdbx_source_specific_beamline", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/DiffrnStandardRefln.java000066400000000000000000000051031476632315300323410ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the DIFFRN_STANDARD_REFLN category record details * about the reflections treated as standards during the measurement * of a set of diffraction intensities. * * Note that these are the individual standard reflections, not the * results of the analysis of the standard reflections. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class DiffrnStandardRefln extends DelegatingCategory { public DiffrnStandardRefln(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "code": return getCode(); case "diffrn_id": return getDiffrnId(); case "index_h": return getIndexH(); case "index_k": return getIndexK(); case "index_l": return getIndexL(); default: return new DelegatingColumn(column); } } /** * The code identifying a reflection measured as a standard * reflection with the indices _diffrn_standard_refln.index_h, * _diffrn_standard_refln.index_k and * _diffrn_standard_refln.index_l. This is the same code as the * _diffrn_refln.standard_code in the DIFFRN_REFLN list. * @return StrColumn */ public StrColumn getCode() { return delegate.getColumn("code", DelegatingStrColumn::new); } /** * This data item is a pointer to _diffrn.id in the DIFFRN * category. * @return StrColumn */ public StrColumn getDiffrnId() { return delegate.getColumn("diffrn_id", DelegatingStrColumn::new); } /** * Miller index h of a standard reflection used in the diffraction * measurement process. * @return IntColumn */ public IntColumn getIndexH() { return delegate.getColumn("index_h", DelegatingIntColumn::new); } /** * Miller index k of a standard reflection used in the diffraction * measurement process. * @return IntColumn */ public IntColumn getIndexK() { return delegate.getColumn("index_k", DelegatingIntColumn::new); } /** * Miller index l of a standard reflection used in the diffraction * measurement process. * @return IntColumn */ public IntColumn getIndexL() { return delegate.getColumn("index_l", DelegatingIntColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/DiffrnStandards.java000066400000000000000000000070051476632315300315400ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the DIFFRN_STANDARDS category record details * about the set of standard reflections used to monitor intensity * stability during the measurement of diffraction intensities. * * Note that these records describe properties common to the set of * standard reflections, not the standard reflections themselves. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class DiffrnStandards extends DelegatingCategory { public DiffrnStandards(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "diffrn_id": return getDiffrnId(); case "decay_%": return getDecay(); case "interval_count": return getIntervalCount(); case "interval_time": return getIntervalTime(); case "number": return getNumber(); case "scale_sigma": return getScaleSigma(); case "scale_u": return getScaleU(); default: return new DelegatingColumn(column); } } /** * This data item is a pointer to _diffrn.id in the DIFFRN * category. * @return StrColumn */ public StrColumn getDiffrnId() { return delegate.getColumn("diffrn_id", DelegatingStrColumn::new); } /** * The percentage decrease in the mean of the intensities * for the set of standard reflections from the start of the * measurement process to the end. This value usually * affords a measure of the overall decay in crystal quality * during the diffraction measurement process. Negative values * are used in exceptional instances where the final intensities * are greater than the initial ones. * @return FloatColumn */ public FloatColumn getDecay() { return delegate.getColumn("decay_%", DelegatingFloatColumn::new); } /** * The number of reflection intensities between the measurement of * standard reflection intensities. * @return IntColumn */ public IntColumn getIntervalCount() { return delegate.getColumn("interval_count", DelegatingIntColumn::new); } /** * The time in minutes between the measurement of standard * reflection intensities. * @return FloatColumn */ public FloatColumn getIntervalTime() { return delegate.getColumn("interval_time", DelegatingFloatColumn::new); } /** * The number of unique standard reflections used during the * measurement of the diffraction intensities. * @return IntColumn */ public IntColumn getNumber() { return delegate.getColumn("number", DelegatingIntColumn::new); } /** * The standard uncertainty (estimated standard deviation) of * the individual mean standard scales applied to the intensity * data. * @return FloatColumn */ public FloatColumn getScaleSigma() { return delegate.getColumn("scale_sigma", DelegatingFloatColumn::new); } /** * The standard uncertainty of the individual mean * standard scales applied to the intensity data. * @return FloatColumn */ public FloatColumn getScaleU() { return delegate.getColumn("scale_u", DelegatingFloatColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/Em2dCrystalEntity.java000066400000000000000000000072121476632315300320120ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the EM_SYMMETRY_2DX category record * 2D crystal symmetry parameters utilized in a 3DEM reconstruction. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class Em2dCrystalEntity extends DelegatingCategory { public Em2dCrystalEntity(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "angle_gamma": return getAngleGamma(); case "c_sampling_length": return getCSamplingLength(); case "image_processing_id": return getImageProcessingId(); case "id": return getId(); case "entity_assembly_id": return getEntityAssemblyId(); case "length_a": return getLengthA(); case "length_b": return getLengthB(); case "length_c": return getLengthC(); case "space_group_name_H-M": return getSpaceGroupNameH_M(); default: return new DelegatingColumn(column); } } /** * Unit-cell angle gamma in degrees. * @return FloatColumn */ public FloatColumn getAngleGamma() { return delegate.getColumn("angle_gamma", DelegatingFloatColumn::new); } /** * Length used to sample the reciprocal lattice lines in the c-direction. * @return FloatColumn */ public FloatColumn getCSamplingLength() { return delegate.getColumn("c_sampling_length", DelegatingFloatColumn::new); } /** * pointer to _em_image_processing.id in the EM_IMAGE_PROCESSING category. * @return StrColumn */ public StrColumn getImageProcessingId() { return delegate.getColumn("image_processing_id", DelegatingStrColumn::new); } /** * PRIMARY KEY * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * Corresponding key in _em_entity_assembly category. * @return StrColumn */ public StrColumn getEntityAssemblyId() { return delegate.getColumn("entity_assembly_id", DelegatingStrColumn::new); } /** * Unit-cell length a in angstroms. * @return FloatColumn */ public FloatColumn getLengthA() { return delegate.getColumn("length_a", DelegatingFloatColumn::new); } /** * Unit-cell length b in angstroms. * @return FloatColumn */ public FloatColumn getLengthB() { return delegate.getColumn("length_b", DelegatingFloatColumn::new); } /** * Thickness of 2D crystal * @return FloatColumn */ public FloatColumn getLengthC() { return delegate.getColumn("length_c", DelegatingFloatColumn::new); } /** * There are 17 plane groups classified as oblique, rectangular, square, and hexagonal. * To describe the symmetry of 2D crystals of biological molecules, * plane groups are expanded to equivalent noncentrosymmetric space groups. * The 2D crystal plane corresponds to the 'ab' plane of the space group. * * Enumerated space group descriptions include the plane group number in parentheses, * the H-M plane group symbol, and the plane group class. * @return StrColumn */ public StrColumn getSpaceGroupNameH_M() { return delegate.getColumn("space_group_name_H-M", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/Em2dProjectionSelection.java000066400000000000000000000052741476632315300331640ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the EM_2D_PROJECTION_SELECTION category * record details of images from scanned micrographs and the * number of particles selected from a scanned set of micrographs. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class Em2dProjectionSelection extends DelegatingCategory { public Em2dProjectionSelection(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "entry_id": return getEntryId(); case "id": return getId(); case "num_particles": return getNumParticles(); case "software_name": return getSoftwareName(); case "method": return getMethod(); case "details": return getDetails(); case "citation_id": return getCitationId(); default: return new DelegatingColumn(column); } } /** * entry id * @return StrColumn */ public StrColumn getEntryId() { return delegate.getColumn("entry_id", DelegatingStrColumn::new); } /** * unique identifier for each projection selection description * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * The number of particles selected from the projection set of images. * @return IntColumn */ public IntColumn getNumParticles() { return delegate.getColumn("num_particles", DelegatingIntColumn::new); } /** * The software used to select 2d projections. * @return StrColumn */ public StrColumn getSoftwareName() { return delegate.getColumn("software_name", DelegatingStrColumn::new); } /** * The method used for selecting observed assemblies. * @return StrColumn */ public StrColumn getMethod() { return delegate.getColumn("method", DelegatingStrColumn::new); } /** * Any additional details used for selecting observed assemblies. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } /** * This data item is a pointer to _citation.id in the * CITATION category. * @return StrColumn */ public StrColumn getCitationId() { return delegate.getColumn("citation_id", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/Em3dCrystalEntity.java000066400000000000000000000065631476632315300320230ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the EM_SYMMETRY_3DX category record * 3D crystal symmetry parameters utilized in 3DEM reconstruction averaging. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class Em3dCrystalEntity extends DelegatingCategory { public Em3dCrystalEntity(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "angle_alpha": return getAngleAlpha(); case "angle_beta": return getAngleBeta(); case "angle_gamma": return getAngleGamma(); case "image_processing_id": return getImageProcessingId(); case "id": return getId(); case "length_a": return getLengthA(); case "length_b": return getLengthB(); case "length_c": return getLengthC(); case "space_group_name": return getSpaceGroupName(); case "space_group_num": return getSpaceGroupNum(); default: return new DelegatingColumn(column); } } /** * Unit-cell angle alpha in degrees. * @return FloatColumn */ public FloatColumn getAngleAlpha() { return delegate.getColumn("angle_alpha", DelegatingFloatColumn::new); } /** * Unit-cell angle beta in degrees. * @return FloatColumn */ public FloatColumn getAngleBeta() { return delegate.getColumn("angle_beta", DelegatingFloatColumn::new); } /** * Unit-cell angle gamma in degrees. * @return FloatColumn */ public FloatColumn getAngleGamma() { return delegate.getColumn("angle_gamma", DelegatingFloatColumn::new); } /** * pointer to _em_image_processing.id in the EM_IMAGE_PROCESSING category. * @return StrColumn */ public StrColumn getImageProcessingId() { return delegate.getColumn("image_processing_id", DelegatingStrColumn::new); } /** * PRIMARY KEY * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * Unit-cell length a in angstroms. * @return FloatColumn */ public FloatColumn getLengthA() { return delegate.getColumn("length_a", DelegatingFloatColumn::new); } /** * Unit-cell length b in angstroms. * @return FloatColumn */ public FloatColumn getLengthB() { return delegate.getColumn("length_b", DelegatingFloatColumn::new); } /** * Unit-cell length c in angstroms. * @return FloatColumn */ public FloatColumn getLengthC() { return delegate.getColumn("length_c", DelegatingFloatColumn::new); } /** * Space group name. * @return StrColumn */ public StrColumn getSpaceGroupName() { return delegate.getColumn("space_group_name", DelegatingStrColumn::new); } /** * Space group number. * @return IntColumn */ public IntColumn getSpaceGroupNum() { return delegate.getColumn("space_group_num", DelegatingIntColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/Em3dFitting.java000066400000000000000000000077661476632315300306170ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the 3D_FITTING category * record details of the method of fitting atomic * coordinates from a PDB file into a 3d-em * volume map file */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class Em3dFitting extends DelegatingCategory { public Em3dFitting(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "entry_id": return getEntryId(); case "method": return getMethod(); case "target_criteria": return getTargetCriteria(); case "software_name": return getSoftwareName(); case "details": return getDetails(); case "overall_b_value": return getOverallBValue(); case "ref_space": return getRefSpace(); case "ref_protocol": return getRefProtocol(); case "initial_refinement_model_id": return getInitialRefinementModelId(); default: return new DelegatingColumn(column); } } /** * The value of _em_3d_fitting.id must uniquely identify * a fitting procedure of atomic coordinates * into 3dem reconstructed map volume. * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * This data item is a pointer to _entry_id in * the ENTRY category. * @return StrColumn */ public StrColumn getEntryId() { return delegate.getColumn("entry_id", DelegatingStrColumn::new); } /** * The method used to fit atomic coordinates * into the 3dem reconstructed map. * @return StrColumn */ public StrColumn getMethod() { return delegate.getColumn("method", DelegatingStrColumn::new); } /** * The measure used to assess quality of fit of the atomic coordinates in the * 3DEM map volume. * @return StrColumn */ public StrColumn getTargetCriteria() { return delegate.getColumn("target_criteria", DelegatingStrColumn::new); } /** * The software used for fitting atomic coordinates to the map. * @return StrColumn */ public StrColumn getSoftwareName() { return delegate.getColumn("software_name", DelegatingStrColumn::new); } /** * Any additional details regarding fitting of atomic coordinates into * the 3DEM volume, including data and considerations from other * methods used in computation of the model. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } /** * The overall B (temperature factor) value for the 3d-em volume. * @return FloatColumn */ public FloatColumn getOverallBValue() { return delegate.getColumn("overall_b_value", DelegatingFloatColumn::new); } /** * A flag to indicate whether fitting was carried out in real * or reciprocal refinement space. * @return StrColumn */ public StrColumn getRefSpace() { return delegate.getColumn("ref_space", DelegatingStrColumn::new); } /** * The refinement protocol used. * @return StrColumn */ public StrColumn getRefProtocol() { return delegate.getColumn("ref_protocol", DelegatingStrColumn::new); } /** * The value of _em_3d_fitting.initial_refinement_model_id itentifies the id * in the _pdbx_initial_refinement_model * @return IntColumn */ public IntColumn getInitialRefinementModelId() { return delegate.getColumn("initial_refinement_model_id", DelegatingIntColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/Em3dFittingList.java000066400000000000000000000112751476632315300314410ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the 3D_FITTING_LIST category * lists the methods of fitting atomic coordinates from a PDB file * into a 3d-em volume map file */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class Em3dFittingList extends DelegatingCategory { public Em3dFittingList(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "3d_fitting_id": return get_3dFittingId(); case "pdb_entry_id": return getPdbEntryId(); case "pdb_chain_id": return getPdbChainId(); case "pdb_chain_residue_range": return getPdbChainResidueRange(); case "details": return getDetails(); case "chain_id": return getChainId(); case "chain_residue_range": return getChainResidueRange(); case "source_name": return getSourceName(); case "type": return getType(); case "accession_code": return getAccessionCode(); case "initial_refinement_model_id": return getInitialRefinementModelId(); default: return new DelegatingColumn(column); } } /** * PRIMARY KEY * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * The value of _em_3d_fitting_list.3d_fitting_id is a pointer * to _em_3d_fitting.id in the 3d_fitting category * @return StrColumn */ public StrColumn get_3dFittingId() { return delegate.getColumn("3d_fitting_id", DelegatingStrColumn::new); } /** * The PDB code for the entry used in fitting. * @return StrColumn */ public StrColumn getPdbEntryId() { return delegate.getColumn("pdb_entry_id", DelegatingStrColumn::new); } /** * The ID of the biopolymer chain used for fitting, e.g., A. Please note that * only one chain can be specified per instance. If all chains of a particular * structure have been used for fitting, this field can be left blank. * @return StrColumn */ public StrColumn getPdbChainId() { return delegate.getColumn("pdb_chain_id", DelegatingStrColumn::new); } /** * Residue range for the identified chain. * @return StrColumn */ public StrColumn getPdbChainResidueRange() { return delegate.getColumn("pdb_chain_residue_range", DelegatingStrColumn::new); } /** * Details about the model used in fitting. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } /** * The ID of the biopolymer chain used for fitting, e.g., A. Please note that * only one chain can be specified per instance. If all chains of a particular * structure have been used for fitting, this field can be left blank. * @return StrColumn */ public StrColumn getChainId() { return delegate.getColumn("chain_id", DelegatingStrColumn::new); } /** * The residue ranges of the initial model used in this fitting. * @return StrColumn */ public StrColumn getChainResidueRange() { return delegate.getColumn("chain_residue_range", DelegatingStrColumn::new); } /** * This item identifies the resource of initial model used for refinement * @return StrColumn */ public StrColumn getSourceName() { return delegate.getColumn("source_name", DelegatingStrColumn::new); } /** * This item describes the type of the initial model was generated * @return StrColumn */ public StrColumn getType() { return delegate.getColumn("type", DelegatingStrColumn::new); } /** * This item identifies an accession code of the resource where the initial model * is used * @return StrColumn */ public StrColumn getAccessionCode() { return delegate.getColumn("accession_code", DelegatingStrColumn::new); } /** * The value of _em_3d_fitting.initial_refinement_model_id itentifies the id * in the _pdbx_initial_refinement_model * @return IntColumn */ public IntColumn getInitialRefinementModelId() { return delegate.getColumn("initial_refinement_model_id", DelegatingIntColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/Em3dReconstruction.java000066400000000000000000000171131476632315300322170ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the EM_3D_RECONSTRUCTION category * record details of the 3D reconstruction procedure from 2D projections. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class Em3dReconstruction extends DelegatingCategory { public Em3dReconstruction(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "entry_id": return getEntryId(); case "id": return getId(); case "method": return getMethod(); case "algorithm": return getAlgorithm(); case "citation_id": return getCitationId(); case "details": return getDetails(); case "resolution": return getResolution(); case "resolution_method": return getResolutionMethod(); case "magnification_calibration": return getMagnificationCalibration(); case "ctf_correction_method": return getCtfCorrectionMethod(); case "nominal_pixel_size": return getNominalPixelSize(); case "actual_pixel_size": return getActualPixelSize(); case "num_particles": return getNumParticles(); case "euler_angles_details": return getEulerAnglesDetails(); case "num_class_averages": return getNumClassAverages(); case "software": return getSoftware(); case "fsc_type": return getFscType(); case "refinement_type": return getRefinementType(); case "image_processing_id": return getImageProcessingId(); case "symmetry_type": return getSymmetryType(); default: return new DelegatingColumn(column); } } /** * This data item is a pointer to _entry.id in the ENTRY category. * @return StrColumn */ public StrColumn getEntryId() { return delegate.getColumn("entry_id", DelegatingStrColumn::new); } /** * PRIMARY KEY * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * The algorithm method used for the 3d-reconstruction. * @return StrColumn */ public StrColumn getMethod() { return delegate.getColumn("method", DelegatingStrColumn::new); } /** * The reconstruction algorithm/technique used to generate the map. * @return StrColumn */ public StrColumn getAlgorithm() { return delegate.getColumn("algorithm", DelegatingStrColumn::new); } /** * This data item is a pointer to _citation.id in the * CITATION category. * @return StrColumn */ public StrColumn getCitationId() { return delegate.getColumn("citation_id", DelegatingStrColumn::new); } /** * Any additional details used in the 3d reconstruction. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } /** * The final resolution (in angstroms) of the 3D reconstruction. * @return FloatColumn */ public FloatColumn getResolution() { return delegate.getColumn("resolution", DelegatingFloatColumn::new); } /** * The method used to determine the final resolution * of the 3d reconstruction. * The Fourier Shell Correlation criterion as a measure of * resolution is based on the concept of splitting the (2D) * data set into two halves; averaging each and comparing them * using the Fourier Ring Correlation (FRC) technique. * @return StrColumn */ public StrColumn getResolutionMethod() { return delegate.getColumn("resolution_method", DelegatingStrColumn::new); } /** * The magnification calibration method for the 3d reconstruction. * @return StrColumn */ public StrColumn getMagnificationCalibration() { return delegate.getColumn("magnification_calibration", DelegatingStrColumn::new); } /** * The CTF-correction method. * The Contrast Transfer Function CTF compensation for low contrast * specimens (e.g. frozen-hydrated), for which phase contrast is the only * significant mechanism, then higher defocus levels must be used to * achieve any significant transfer, and several images at different * focus levels must be combined to complete the information lost from * the transfer gaps of any one image. The CTF correction can be applied * to each extracted particle separately or to the whole micrograph after * digitisation. The simplest level of compensation is to reverse phases * at the negative lobes of the CTF. * @return StrColumn */ public StrColumn getCtfCorrectionMethod() { return delegate.getColumn("ctf_correction_method", DelegatingStrColumn::new); } /** * The nominal pixel size of the projection set of images in Angstroms. * @return FloatColumn */ public FloatColumn getNominalPixelSize() { return delegate.getColumn("nominal_pixel_size", DelegatingFloatColumn::new); } /** * The actual pixel size of the projection set of images in Angstroms. * @return FloatColumn */ public FloatColumn getActualPixelSize() { return delegate.getColumn("actual_pixel_size", DelegatingFloatColumn::new); } /** * The number of 2D projections or 3D subtomograms used in the 3d reconstruction * @return IntColumn */ public IntColumn getNumParticles() { return delegate.getColumn("num_particles", DelegatingIntColumn::new); } /** * euler angles details * @return StrColumn */ public StrColumn getEulerAnglesDetails() { return delegate.getColumn("euler_angles_details", DelegatingStrColumn::new); } /** * The number of classes used in the final 3d reconstruction * @return IntColumn */ public IntColumn getNumClassAverages() { return delegate.getColumn("num_class_averages", DelegatingIntColumn::new); } /** * software name * @return StrColumn */ public StrColumn getSoftware() { return delegate.getColumn("software", DelegatingStrColumn::new); } /** * Half-set refinement protocol (semi-independent or gold standard) * @return StrColumn */ public StrColumn getFscType() { return delegate.getColumn("fsc_type", DelegatingStrColumn::new); } /** * Indicates details on how the half-map used for resolution determination (usually by FSC) have been generated. * @return StrColumn */ public StrColumn getRefinementType() { return delegate.getColumn("refinement_type", DelegatingStrColumn::new); } /** * Foreign key to the EM_IMAGE_PROCESSING category * @return StrColumn */ public StrColumn getImageProcessingId() { return delegate.getColumn("image_processing_id", DelegatingStrColumn::new); } /** * The type of symmetry applied to the reconstruction * @return StrColumn */ public StrColumn getSymmetryType() { return delegate.getColumn("symmetry_type", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/EmAdmin.java000066400000000000000000000114341476632315300277770ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Administration-related data items */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class EmAdmin extends DelegatingCategory { public EmAdmin(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "current_status": return getCurrentStatus(); case "deposition_date": return getDepositionDate(); case "deposition_site": return getDepositionSite(); case "details": return getDetails(); case "entry_id": return getEntryId(); case "last_update": return getLastUpdate(); case "map_release_date": return getMapReleaseDate(); case "map_hold_date": return getMapHoldDate(); case "header_release_date": return getHeaderReleaseDate(); case "obsoleted_date": return getObsoletedDate(); case "replace_existing_entry_flag": return getReplaceExistingEntryFlag(); case "title": return getTitle(); case "process_site": return getProcessSite(); case "composite_map": return getCompositeMap(); default: return new DelegatingColumn(column); } } /** * This data item indicates the current status of the EMDB entry. * @return StrColumn */ public StrColumn getCurrentStatus() { return delegate.getColumn("current_status", DelegatingStrColumn::new); } /** * date of the entry deposition * @return StrColumn */ public StrColumn getDepositionDate() { return delegate.getColumn("deposition_date", DelegatingStrColumn::new); } /** * entry deposition site * @return StrColumn */ public StrColumn getDepositionSite() { return delegate.getColumn("deposition_site", DelegatingStrColumn::new); } /** * EMDB administration details * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } /** * This data item is a pointer to _entry.id. * @return StrColumn */ public StrColumn getEntryId() { return delegate.getColumn("entry_id", DelegatingStrColumn::new); } /** * date of last update to the file * @return StrColumn */ public StrColumn getLastUpdate() { return delegate.getColumn("last_update", DelegatingStrColumn::new); } /** * date of map release for this entry * @return StrColumn */ public StrColumn getMapReleaseDate() { return delegate.getColumn("map_release_date", DelegatingStrColumn::new); } /** * Date when the map is due to be released after a specific hold period. * @return StrColumn */ public StrColumn getMapHoldDate() { return delegate.getColumn("map_hold_date", DelegatingStrColumn::new); } /** * date of header information release for this entry * @return StrColumn */ public StrColumn getHeaderReleaseDate() { return delegate.getColumn("header_release_date", DelegatingStrColumn::new); } /** * date that map entry was obsoleted * @return StrColumn */ public StrColumn getObsoletedDate() { return delegate.getColumn("obsoleted_date", DelegatingStrColumn::new); } /** * Please indicate whether the current entry is intended to supersede a * previously released entry. Please contact wwPDB annotation staff using the * "Communication" page if you have any questions regarding how to answer this * question. * @return StrColumn */ public StrColumn getReplaceExistingEntryFlag() { return delegate.getColumn("replace_existing_entry_flag", DelegatingStrColumn::new); } /** * Title for the EMDB entry. * @return StrColumn */ public StrColumn getTitle() { return delegate.getColumn("title", DelegatingStrColumn::new); } /** * The site where the file was deposited. * @return StrColumn */ public StrColumn getProcessSite() { return delegate.getColumn("process_site", DelegatingStrColumn::new); } /** * Indicates whether the authors have declared that this is a composite map deposition * @return StrColumn */ public StrColumn getCompositeMap() { return delegate.getColumn("composite_map", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/EmAssembly.java000066400000000000000000000071111476632315300305230ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the EM_ASSEMBLY category record details * about the imaged EM sample. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class EmAssembly extends DelegatingCategory { public EmAssembly(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "entry_id": return getEntryId(); case "name": return getName(); case "aggregation_state": return getAggregationState(); case "composition": return getComposition(); case "num_components": return getNumComponents(); case "mol_wt_exp": return getMolWtExp(); case "mol_wt_theo": return getMolWtTheo(); case "mol_wt_method": return getMolWtMethod(); case "details": return getDetails(); default: return new DelegatingColumn(column); } } /** * The value of _em_assembly.id must uniquely identify * a collection of observed complexes. * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * This data item is a pointer to _entry.id in the ENTRY category. * @return StrColumn */ public StrColumn getEntryId() { return delegate.getColumn("entry_id", DelegatingStrColumn::new); } /** * The name of the assembly of observed complexes. * @return StrColumn */ public StrColumn getName() { return delegate.getColumn("name", DelegatingStrColumn::new); } /** * A description of the aggregation state of the assembly. * @return StrColumn */ public StrColumn getAggregationState() { return delegate.getColumn("aggregation_state", DelegatingStrColumn::new); } /** * The composition of the assembly. * @return StrColumn */ public StrColumn getComposition() { return delegate.getColumn("composition", DelegatingStrColumn::new); } /** * The number of components of the biological assembly. * @return IntColumn */ public IntColumn getNumComponents() { return delegate.getColumn("num_components", DelegatingIntColumn::new); } /** * The value (in megadaltons) of the experimentally * determined molecular weight of the assembly. * @return FloatColumn */ public FloatColumn getMolWtExp() { return delegate.getColumn("mol_wt_exp", DelegatingFloatColumn::new); } /** * The value (in megadaltons) of the theoretically * determined molecular weight of the assembly. * @return FloatColumn */ public FloatColumn getMolWtTheo() { return delegate.getColumn("mol_wt_theo", DelegatingFloatColumn::new); } /** * The method used to determine the molecular weight. * @return StrColumn */ public StrColumn getMolWtMethod() { return delegate.getColumn("mol_wt_method", DelegatingStrColumn::new); } /** * Any additional details describing the imaged sample. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/EmAuthorList.java000066400000000000000000000026521476632315300310470ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Category to collect the authors of this entry */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class EmAuthorList extends DelegatingCategory { public EmAuthorList(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "author": return getAuthor(); case "identifier_ORCID": return getIdentifierORCID(); case "ordinal": return getOrdinal(); default: return new DelegatingColumn(column); } } /** * Author of the EMDB entry in PDB format: Taylor, T.J. * @return StrColumn */ public StrColumn getAuthor() { return delegate.getColumn("author", DelegatingStrColumn::new); } /** * The Open Researcher and Contributor ID (ORCID). * @return StrColumn */ public StrColumn getIdentifierORCID() { return delegate.getColumn("identifier_ORCID", DelegatingStrColumn::new); } /** * ID 1 corresponds to the main author of the entry * @return IntColumn */ public IntColumn getOrdinal() { return delegate.getColumn("ordinal", DelegatingIntColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/EmBuffer.java000066400000000000000000000034641476632315300301640ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the BUFFER category * record details of the sample buffer. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class EmBuffer extends DelegatingCategory { public EmBuffer(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "specimen_id": return getSpecimenId(); case "name": return getName(); case "details": return getDetails(); case "pH": return getPH(); default: return new DelegatingColumn(column); } } /** * PRIMARY KEY * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * pointer to _em_specimen.id * @return StrColumn */ public StrColumn getSpecimenId() { return delegate.getColumn("specimen_id", DelegatingStrColumn::new); } /** * The name of the buffer. * @return StrColumn */ public StrColumn getName() { return delegate.getColumn("name", DelegatingStrColumn::new); } /** * Additional details about the buffer. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } /** * The pH of the sample buffer. * @return FloatColumn */ public FloatColumn getPH() { return delegate.getColumn("pH", DelegatingFloatColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/EmBufferComponent.java000066400000000000000000000042061476632315300320420ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Buffer category */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class EmBufferComponent extends DelegatingCategory { public EmBufferComponent(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "buffer_id": return getBufferId(); case "concentration": return getConcentration(); case "concentration_units": return getConcentrationUnits(); case "formula": return getFormula(); case "id": return getId(); case "name": return getName(); default: return new DelegatingColumn(column); } } /** * Foreign key to the entry category. * @return StrColumn */ public StrColumn getBufferId() { return delegate.getColumn("buffer_id", DelegatingStrColumn::new); } /** * The concentration of the sample (arbitrary units). * @return FloatColumn */ public FloatColumn getConcentration() { return delegate.getColumn("concentration", DelegatingFloatColumn::new); } /** * Units for the sample concentration value. * @return StrColumn */ public StrColumn getConcentrationUnits() { return delegate.getColumn("concentration_units", DelegatingStrColumn::new); } /** * formula for buffer component * @return StrColumn */ public StrColumn getFormula() { return delegate.getColumn("formula", DelegatingStrColumn::new); } /** * PRIMARY KEY * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * name of the buffer component * @return StrColumn */ public StrColumn getName() { return delegate.getColumn("name", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/EmCrystalFormation.java000066400000000000000000000067301476632315300322520ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Description of growth of a 2D, 3D, or helical crystal array. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class EmCrystalFormation extends DelegatingCategory { public EmCrystalFormation(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "atmosphere": return getAtmosphere(); case "details": return getDetails(); case "id": return getId(); case "instrument": return getInstrument(); case "lipid_mixture": return getLipidMixture(); case "lipid_protein_ratio": return getLipidProteinRatio(); case "specimen_id": return getSpecimenId(); case "temperature": return getTemperature(); case "time": return getTime(); case "time_unit": return getTimeUnit(); default: return new DelegatingColumn(column); } } /** * The type of atmosphere in which crystals were grown * @return StrColumn */ public StrColumn getAtmosphere() { return delegate.getColumn("atmosphere", DelegatingStrColumn::new); } /** * Description of growth of a 2D, 3D, or helical crystal array. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } /** * PRIMARY KEY * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * Instrument used to prepare the crystalline array * @return StrColumn */ public StrColumn getInstrument() { return delegate.getColumn("instrument", DelegatingStrColumn::new); } /** * Description of the lipid mixture used for crystallization * @return StrColumn */ public StrColumn getLipidMixture() { return delegate.getColumn("lipid_mixture", DelegatingStrColumn::new); } /** * The molar ratio of lipid to protein in the crystallized sample * @return FloatColumn */ public FloatColumn getLipidProteinRatio() { return delegate.getColumn("lipid_protein_ratio", DelegatingFloatColumn::new); } /** * Foreign key relationship to the em_specimen category * @return StrColumn */ public StrColumn getSpecimenId() { return delegate.getColumn("specimen_id", DelegatingStrColumn::new); } /** * The value of the temperature in kelvin used for * growing the crystals. * @return IntColumn */ public IntColumn getTemperature() { return delegate.getColumn("temperature", DelegatingIntColumn::new); } /** * Time period for array crystallization, in time unit indicated (min, hr, day, month, year) * @return IntColumn */ public IntColumn getTime() { return delegate.getColumn("time", DelegatingIntColumn::new); } /** * Time unit for array crystallization * @return StrColumn */ public StrColumn getTimeUnit() { return delegate.getColumn("time_unit", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/EmCtfCorrection.java000066400000000000000000000076531476632315300315230ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Description of the Contrast Transfer Function (CTF) correction */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class EmCtfCorrection extends DelegatingCategory { public EmCtfCorrection(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "amplitude_correction": return getAmplitudeCorrection(); case "amplitude_correction_factor": return getAmplitudeCorrectionFactor(); case "amplitude_correction_space": return getAmplitudeCorrectionSpace(); case "correction_operation": return getCorrectionOperation(); case "details": return getDetails(); case "em_image_processing_id": return getEmImageProcessingId(); case "id": return getId(); case "phase_reversal": return getPhaseReversal(); case "phase_reversal_anisotropic": return getPhaseReversalAnisotropic(); case "phase_reversal_correction_space": return getPhaseReversalCorrectionSpace(); case "type": return getType(); default: return new DelegatingColumn(column); } } /** * Yes if CTF amplitude correction was performed * @return StrColumn */ public StrColumn getAmplitudeCorrection() { return delegate.getColumn("amplitude_correction", DelegatingStrColumn::new); } /** * Amplitude correction factor used in CTF correction * @return FloatColumn */ public FloatColumn getAmplitudeCorrectionFactor() { return delegate.getColumn("amplitude_correction_factor", DelegatingFloatColumn::new); } /** * CTF amplitude correction space * @return StrColumn */ public StrColumn getAmplitudeCorrectionSpace() { return delegate.getColumn("amplitude_correction_space", DelegatingStrColumn::new); } /** * CTF correction operation * @return StrColumn */ public StrColumn getCorrectionOperation() { return delegate.getColumn("correction_operation", DelegatingStrColumn::new); } /** * Any additional details about CTF correction * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } /** * Foreign key to the EM_IMAGE_PROCESSING category * @return StrColumn */ public StrColumn getEmImageProcessingId() { return delegate.getColumn("em_image_processing_id", DelegatingStrColumn::new); } /** * PRIMARY KEY * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * Yes if Phase reversal (flipping) was performed * @return StrColumn */ public StrColumn getPhaseReversal() { return delegate.getColumn("phase_reversal", DelegatingStrColumn::new); } /** * Yes if Anisotropic phase reversal (flipping) was performed * @return StrColumn */ public StrColumn getPhaseReversalAnisotropic() { return delegate.getColumn("phase_reversal_anisotropic", DelegatingStrColumn::new); } /** * CTF phase reversal correction space * @return StrColumn */ public StrColumn getPhaseReversalCorrectionSpace() { return delegate.getColumn("phase_reversal_correction_space", DelegatingStrColumn::new); } /** * Type of CTF correction applied * @return StrColumn */ public StrColumn getType() { return delegate.getColumn("type", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/EmDbReference.java000066400000000000000000000037171476632315300311200ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Category holds links to raw data sources for the entry, e.g., * held by a remote server. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class EmDbReference extends DelegatingCategory { public EmDbReference(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "access_code": return getAccessCode(); case "db_name": return getDbName(); case "details": return getDetails(); case "id": return getId(); case "relationship": return getRelationship(); default: return new DelegatingColumn(column); } } /** * Unique identifier for a provided link. * @return StrColumn */ public StrColumn getAccessCode() { return delegate.getColumn("access_code", DelegatingStrColumn::new); } /** * The name of the database containing the related entry. * @return StrColumn */ public StrColumn getDbName() { return delegate.getColumn("db_name", DelegatingStrColumn::new); } /** * A description of the related entry. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } /** * PRIMARY KEY * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * Indicates relationship of this entry with other entries in PDB and EMDB. * @return StrColumn */ public StrColumn getRelationship() { return delegate.getColumn("relationship", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/EmDbReferenceAuxiliary.java000066400000000000000000000025761476632315300330120ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Category holds links to raw data sources for the entry, e.g., * held by a remote server. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class EmDbReferenceAuxiliary extends DelegatingCategory { public EmDbReferenceAuxiliary(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "link": return getLink(); case "link_type": return getLinkType(); default: return new DelegatingColumn(column); } } /** * PRIMARY KEY * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * Hyperlink to the auxiliary data. * @return StrColumn */ public StrColumn getLink() { return delegate.getColumn("link", DelegatingStrColumn::new); } /** * Type of auxiliary data stored at the indicated link. * @return StrColumn */ public StrColumn getLinkType() { return delegate.getColumn("link_type", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/EmDepositorInfo.java000066400000000000000000000031431476632315300315310ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the EM_DEPOSITOR INFO category record parameters for EM depositions * that are provided by the depositor */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class EmDepositorInfo extends DelegatingCategory { public EmDepositorInfo(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "entry_id": return getEntryId(); case "em_method_selection": return getEmMethodSelection(); case "molecular_description_flag": return getMolecularDescriptionFlag(); default: return new DelegatingColumn(column); } } /** * This data item is a pointer to the ENTRY category. * @return StrColumn */ public StrColumn getEntryId() { return delegate.getColumn("entry_id", DelegatingStrColumn::new); } /** * The selected EM experimental method. * @return StrColumn */ public StrColumn getEmMethodSelection() { return delegate.getColumn("em_method_selection", DelegatingStrColumn::new); } /** * Records whether molecular/polymer entities of the EM sample will be described. * @return StrColumn */ public StrColumn getMolecularDescriptionFlag() { return delegate.getColumn("molecular_description_flag", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/EmDepui.java000066400000000000000000000101661476632315300300160ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Some internal items to power the deposition interface */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class EmDepui extends DelegatingCategory { public EmDepui(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "composite_map_deposition": return getCompositeMapDeposition(); case "depositor_hold_instructions": return getDepositorHoldInstructions(); case "entry_id": return getEntryId(); case "macromolecule_description": return getMacromoleculeDescription(); case "obsolete_instructions": return getObsoleteInstructions(); case "same_authors_as_pdb": return getSameAuthorsAsPdb(); case "same_title_as_pdb": return getSameTitleAsPdb(); default: return new DelegatingColumn(column); } } /** * Indicates whether the authors have declared that this is a composite map deposition * @return StrColumn */ public StrColumn getCompositeMapDeposition() { return delegate.getColumn("composite_map_deposition", DelegatingStrColumn::new); } /** * Choose the manner in which you would like the map and associated files (half * maps, additional maps, masks, FSC curves, structure factors, layer lines, and * images) to be released. Release of these files can be delayed either until * publication of the associated primary citation or until one year after completion * of the deposition. It is the responsibility of the depositor to notify the EMDB when * the primary citation has been published. Please note that map-associated * experimental information and metadata (header data) are made available to the * public when an entry is placed on hold. * @return StrColumn */ public StrColumn getDepositorHoldInstructions() { return delegate.getColumn("depositor_hold_instructions", DelegatingStrColumn::new); } /** * PRIMARY KEY * @return StrColumn */ public StrColumn getEntryId() { return delegate.getColumn("entry_id", DelegatingStrColumn::new); } /** * Indicates whether the authors are providing a macromolecule level description of their sample * @return StrColumn */ public StrColumn getMacromoleculeDescription() { return delegate.getColumn("macromolecule_description", DelegatingStrColumn::new); } /** * Instruction for annotators on why a previous released entry should be obsoleted. * Example of valid request: * * Author wants to replace a map that has already been released, following discovery of a processing error * Examples of invalid requests: * * Someone other than the author wants to obsolete a map. * * Legal conflict of interest * Obsoletion is not required for the following actions: * * to change released metadata info. * * to update the map of an HPUB entry. * * to change the hand of a released map. * * to deposit an improved version of a released map. * @return StrColumn */ public StrColumn getObsoleteInstructions() { return delegate.getColumn("obsolete_instructions", DelegatingStrColumn::new); } /** * Indicates whether the authors for the EMDB entry are the same as for the PDB entry * in a joint map + model deposition * @return StrColumn */ public StrColumn getSameAuthorsAsPdb() { return delegate.getColumn("same_authors_as_pdb", DelegatingStrColumn::new); } /** * Indicates whether the title for the EMDB entry is the same as for the PDB entry * in a joint map + model deposition * @return StrColumn */ public StrColumn getSameTitleAsPdb() { return delegate.getColumn("same_title_as_pdb", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/EmDetector.java000066400000000000000000000055421476632315300305230ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the EM_DETECTOR category record details * of the image detector type. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class EmDetector extends DelegatingCategory { public EmDetector(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "entry_id": return getEntryId(); case "id": return getId(); case "details": return getDetails(); case "type": return getType(); case "detective_quantum_efficiency": return getDetectiveQuantumEfficiency(); case "mode": return getMode(); default: return new DelegatingColumn(column); } } /** * This data item is a pointer to _entry.id in the ENTRY category. * @return StrColumn */ public StrColumn getEntryId() { return delegate.getColumn("entry_id", DelegatingStrColumn::new); } /** * The value of _em_detector.id must uniquely identify * the detector used for imaging. * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * Any additional information about the detection system. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } /** * The detector type used for recording images. * Usually film or CCD camera. * @return StrColumn */ public StrColumn getType() { return delegate.getColumn("type", DelegatingStrColumn::new); } /** * The detective_quantum_efficiency (DQE)is defined as the * square of the signal-to-noise ratio in the recording device * divided by the square of the signal-to-ratio in the electron beam: * (SIGNAL/NOISE)2 recording device * DQE = ------------------------------- * (SIGNAL/NOISE)2 electron beam * A DQE value of 1 indicates a perfect recorder. "DQE = 0.25" menas * that the signal-to-noise ratio is reduced by half in the * recording step. * (0.5)**2 * DQE = --------- = 0.25. * (1.0)**2 * @return FloatColumn */ public FloatColumn getDetectiveQuantumEfficiency() { return delegate.getColumn("detective_quantum_efficiency", DelegatingFloatColumn::new); } /** * The detector mode used during image recording. * @return StrColumn */ public StrColumn getMode() { return delegate.getColumn("mode", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/EmDiffraction.java000066400000000000000000000036361476632315300312040ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Microscopy parameters relevant only for crystallography */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class EmDiffraction extends DelegatingCategory { public EmDiffraction(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "camera_length": return getCameraLength(); case "id": return getId(); case "imaging_id": return getImagingId(); case "tilt_angle_list": return getTiltAngleList(); default: return new DelegatingColumn(column); } } /** * The camera length (in millimeters). The camera length is the * product of the objective focal length and the combined magnification * of the intermediate and projector lenses when the microscope is * operated in the diffraction mode. * @return FloatColumn */ public FloatColumn getCameraLength() { return delegate.getColumn("camera_length", DelegatingFloatColumn::new); } /** * PRIMARY KEY * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * Foreign key to the EM_IMAGING category * @return StrColumn */ public StrColumn getImagingId() { return delegate.getColumn("imaging_id", DelegatingStrColumn::new); } /** * Comma-separated list of tilt angles (in degrees) used in the electron diffraction experiment. * @return StrColumn */ public StrColumn getTiltAngleList() { return delegate.getColumn("tilt_angle_list", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/EmDiffractionShell.java000066400000000000000000000061601476632315300321670ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Statistical parameters for electron diffraction measurements * within a resolution shell */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class EmDiffractionShell extends DelegatingCategory { public EmDiffractionShell(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "em_diffraction_stats_id": return getEmDiffractionStatsId(); case "fourier_space_coverage": return getFourierSpaceCoverage(); case "high_resolution": return getHighResolution(); case "id": return getId(); case "low_resolution": return getLowResolution(); case "multiplicity": return getMultiplicity(); case "num_structure_factors": return getNumStructureFactors(); case "phase_residual": return getPhaseResidual(); default: return new DelegatingColumn(column); } } /** * Pointer to EM CRYSTALLOGRAPHY STATS * @return StrColumn */ public StrColumn getEmDiffractionStatsId() { return delegate.getColumn("em_diffraction_stats_id", DelegatingStrColumn::new); } /** * Completeness of the structure factor data within this resolution shell, in percent * @return FloatColumn */ public FloatColumn getFourierSpaceCoverage() { return delegate.getColumn("fourier_space_coverage", DelegatingFloatColumn::new); } /** * High resolution limit for this shell (angstroms) * @return FloatColumn */ public FloatColumn getHighResolution() { return delegate.getColumn("high_resolution", DelegatingFloatColumn::new); } /** * PRIMARY KEY * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * Low resolution limit for this shell (angstroms) * @return FloatColumn */ public FloatColumn getLowResolution() { return delegate.getColumn("low_resolution", DelegatingFloatColumn::new); } /** * Multiplicity (average number of measurements) for the structure factors in this resolution shell * @return FloatColumn */ public FloatColumn getMultiplicity() { return delegate.getColumn("multiplicity", DelegatingFloatColumn::new); } /** * Number of measured structure factors in this resolution shell * @return IntColumn */ public IntColumn getNumStructureFactors() { return delegate.getColumn("num_structure_factors", DelegatingIntColumn::new); } /** * Phase residual for this resolution shell, in degrees * @return FloatColumn */ public FloatColumn getPhaseResidual() { return delegate.getColumn("phase_residual", DelegatingFloatColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/EmDiffractionStats.java000066400000000000000000000103761476632315300322220ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Statistical parameters for electron diffraction measurements */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class EmDiffractionStats extends DelegatingCategory { public EmDiffractionStats(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "details": return getDetails(); case "fourier_space_coverage": return getFourierSpaceCoverage(); case "high_resolution": return getHighResolution(); case "id": return getId(); case "image_processing_id": return getImageProcessingId(); case "num_intensities_measured": return getNumIntensitiesMeasured(); case "num_structure_factors": return getNumStructureFactors(); case "overall_phase_error": return getOverallPhaseError(); case "overall_phase_residual": return getOverallPhaseResidual(); case "phase_error_rejection_criteria": return getPhaseErrorRejectionCriteria(); case "r_merge": return getRMerge(); case "r_sym": return getRSym(); default: return new DelegatingColumn(column); } } /** * Any addition details about the structure factor measurements * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } /** * Completeness of the structure factor data within the defined space group * at the reported resolution (percent). * @return FloatColumn */ public FloatColumn getFourierSpaceCoverage() { return delegate.getColumn("fourier_space_coverage", DelegatingFloatColumn::new); } /** * High resolution limit of the structure factor data, in angstroms * @return FloatColumn */ public FloatColumn getHighResolution() { return delegate.getColumn("high_resolution", DelegatingFloatColumn::new); } /** * PRIMARY KEY * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * Pointer to _em_image_processing.id * @return StrColumn */ public StrColumn getImageProcessingId() { return delegate.getColumn("image_processing_id", DelegatingStrColumn::new); } /** * Total number of diffraction intensities measured (before averaging) * @return IntColumn */ public IntColumn getNumIntensitiesMeasured() { return delegate.getColumn("num_intensities_measured", DelegatingIntColumn::new); } /** * Number of structure factors obtained (merged amplitudes + phases) * @return IntColumn */ public IntColumn getNumStructureFactors() { return delegate.getColumn("num_structure_factors", DelegatingIntColumn::new); } /** * Overall phase error in degrees * @return FloatColumn */ public FloatColumn getOverallPhaseError() { return delegate.getColumn("overall_phase_error", DelegatingFloatColumn::new); } /** * Overall phase residual in degrees * @return FloatColumn */ public FloatColumn getOverallPhaseResidual() { return delegate.getColumn("overall_phase_residual", DelegatingFloatColumn::new); } /** * Criteria used to reject phases * @return StrColumn */ public StrColumn getPhaseErrorRejectionCriteria() { return delegate.getColumn("phase_error_rejection_criteria", DelegatingStrColumn::new); } /** * Rmerge value (percent) * @return FloatColumn */ public FloatColumn getRMerge() { return delegate.getColumn("r_merge", DelegatingFloatColumn::new); } /** * Rsym value (percent) * @return FloatColumn */ public FloatColumn getRSym() { return delegate.getColumn("r_sym", DelegatingFloatColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/EmEmbedding.java000066400000000000000000000031201476632315300306160ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Sugar embedding category */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class EmEmbedding extends DelegatingCategory { public EmEmbedding(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "details": return getDetails(); case "id": return getId(); case "material": return getMaterial(); case "specimen_id": return getSpecimenId(); default: return new DelegatingColumn(column); } } /** * Staining procedure used in the specimen preparation. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } /** * PRIMARY KEY * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * The embedding material. * @return StrColumn */ public StrColumn getMaterial() { return delegate.getColumn("material", DelegatingStrColumn::new); } /** * Foreign key relationship to the EM SPECIMEN category * @return StrColumn */ public StrColumn getSpecimenId() { return delegate.getColumn("specimen_id", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/EmEntityAssembly.java000066400000000000000000000207011476632315300317200ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the EM_ENTITY_ASSEMBLY category * record details about each component of * the complex. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class EmEntityAssembly extends DelegatingCategory { public EmEntityAssembly(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "assembly_id": return getAssemblyId(); case "parent_id": return getParentId(); case "source": return getSource(); case "type": return getType(); case "name": return getName(); case "details": return getDetails(); case "go_id": return getGoId(); case "ipr_id": return getIprId(); case "synonym": return getSynonym(); case "number_of_copies": return getNumberOfCopies(); case "oligomeric_details": return getOligomericDetails(); case "entity_id_list": return getEntityIdList(); case "ebi_organism_scientific": return getEbiOrganismScientific(); case "ebi_organism_common": return getEbiOrganismCommon(); case "ebi_strain": return getEbiStrain(); case "ebi_tissue": return getEbiTissue(); case "ebi_cell": return getEbiCell(); case "ebi_organelle": return getEbiOrganelle(); case "ebi_cellular_location": return getEbiCellularLocation(); case "ebi_engineered": return getEbiEngineered(); case "ebi_expression_system": return getEbiExpressionSystem(); case "ebi_expression_system_plasmid": return getEbiExpressionSystemPlasmid(); case "mutant_flag": return getMutantFlag(); case "chimera": return getChimera(); default: return new DelegatingColumn(column); } } /** * PRIMARY KEY * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * This data item is a pointer to _em_assembly.id in the * ASSEMBLY category. * @return StrColumn */ public StrColumn getAssemblyId() { return delegate.getColumn("assembly_id", DelegatingStrColumn::new); } /** * The parent of this assembly. * This data item is an internal category pointer to _em_entity_assembly.id. * By convention, the full assembly (top of hierarchy) is assigned parent id 0 (zero). * @return IntColumn */ public IntColumn getParentId() { return delegate.getColumn("parent_id", DelegatingIntColumn::new); } /** * The type of source (e.g., natural source) for the component (sample or sample * subcomponent) * @return StrColumn */ public StrColumn getSource() { return delegate.getColumn("source", DelegatingStrColumn::new); } /** * The general type of the sample or sample subcomponent. * @return StrColumn */ public StrColumn getType() { return delegate.getColumn("type", DelegatingStrColumn::new); } /** * The name of the sample or sample subcomponent. * @return StrColumn */ public StrColumn getName() { return delegate.getColumn("name", DelegatingStrColumn::new); } /** * Additional details about the sample or sample subcomponent. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } /** * The Gene Ontology (GO) identifier for the component. * The GO id is the appropriate identifier used by the Gene Ontology * Consortium. Reference: Nature Genetics vol 25:25-29 (2000). * @return StrColumn */ public StrColumn getGoId() { return delegate.getColumn("go_id", DelegatingStrColumn::new); } /** * The InterPro (IPR) identifier for the component. * The IPR id is the appropriate identifier used by the Interpro Resource. * Reference: Nucleic Acid Research vol 29(1):37-40(2001). * @return StrColumn */ public StrColumn getIprId() { return delegate.getColumn("ipr_id", DelegatingStrColumn::new); } /** * Alternative name of the component. * @return StrColumn */ public StrColumn getSynonym() { return delegate.getColumn("synonym", DelegatingStrColumn::new); } /** * number of copies * @return IntColumn */ public IntColumn getNumberOfCopies() { return delegate.getColumn("number_of_copies", DelegatingIntColumn::new); } /** * oligomeric details * @return StrColumn */ public StrColumn getOligomericDetails() { return delegate.getColumn("oligomeric_details", DelegatingStrColumn::new); } /** * macromolecules associated with this component, if defined * as comma separated list of entity ids (integers). * @return StrColumn */ public StrColumn getEntityIdList() { return delegate.getColumn("entity_id_list", DelegatingStrColumn::new); } /** * The species of the natural organism from which the component * was obtained. * @return StrColumn */ public StrColumn getEbiOrganismScientific() { return delegate.getColumn("ebi_organism_scientific", DelegatingStrColumn::new); } /** * The common name of the species of the natural organism from which * the component was obtained. * @return StrColumn */ public StrColumn getEbiOrganismCommon() { return delegate.getColumn("ebi_organism_common", DelegatingStrColumn::new); } /** * The strain of the natural organism from which the component was * obtained, if relevant. * @return StrColumn */ public StrColumn getEbiStrain() { return delegate.getColumn("ebi_strain", DelegatingStrColumn::new); } /** * The tissue of the natural organism from which the component was * obtained. * @return StrColumn */ public StrColumn getEbiTissue() { return delegate.getColumn("ebi_tissue", DelegatingStrColumn::new); } /** * The cell from which the component was * obtained. * @return StrColumn */ public StrColumn getEbiCell() { return delegate.getColumn("ebi_cell", DelegatingStrColumn::new); } /** * The organelle from which the component was * obtained. * @return StrColumn */ public StrColumn getEbiOrganelle() { return delegate.getColumn("ebi_organelle", DelegatingStrColumn::new); } /** * The cellular location of the component. * @return StrColumn */ public StrColumn getEbiCellularLocation() { return delegate.getColumn("ebi_cellular_location", DelegatingStrColumn::new); } /** * A flag to indicate whether the component is engineered. * @return StrColumn */ public StrColumn getEbiEngineered() { return delegate.getColumn("ebi_engineered", DelegatingStrColumn::new); } /** * The expression system used to produce the component. * @return StrColumn */ public StrColumn getEbiExpressionSystem() { return delegate.getColumn("ebi_expression_system", DelegatingStrColumn::new); } /** * The plasmid used to produce the component. * @return StrColumn */ public StrColumn getEbiExpressionSystemPlasmid() { return delegate.getColumn("ebi_expression_system_plasmid", DelegatingStrColumn::new); } /** * mutant flag * @return StrColumn */ public StrColumn getMutantFlag() { return delegate.getColumn("mutant_flag", DelegatingStrColumn::new); } /** * An indication if an assembly is contains a chimeric polymer * @return StrColumn */ public StrColumn getChimera() { return delegate.getColumn("chimera", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/EmEntityAssemblyMolwt.java000066400000000000000000000045671476632315300327570ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in this category record details about the molecular weight of * an assembly component of the sample. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class EmEntityAssemblyMolwt extends DelegatingCategory { public EmEntityAssemblyMolwt(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "entity_assembly_id": return getEntityAssemblyId(); case "experimental_flag": return getExperimentalFlag(); case "id": return getId(); case "units": return getUnits(); case "value": return getValue(); case "method": return getMethod(); default: return new DelegatingColumn(column); } } /** * A reference to em_entity_assembly.id which uniquely identifies one sample or sample subcomponent of the imaged specimen. * @return StrColumn */ public StrColumn getEntityAssemblyId() { return delegate.getColumn("entity_assembly_id", DelegatingStrColumn::new); } /** * Identifies whether the given molecular weight was derived experimentally. * @return StrColumn */ public StrColumn getExperimentalFlag() { return delegate.getColumn("experimental_flag", DelegatingStrColumn::new); } /** * PRIMARY KEY * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * Molecular weight units. * @return StrColumn */ public StrColumn getUnits() { return delegate.getColumn("units", DelegatingStrColumn::new); } /** * The molecular weight of the sample or sample subcomponent * @return FloatColumn */ public FloatColumn getValue() { return delegate.getColumn("value", DelegatingFloatColumn::new); } /** * The method used to determine the molecular weight. * @return StrColumn */ public StrColumn getMethod() { return delegate.getColumn("method", DelegatingStrColumn::new); } }EmEntityAssemblyNaturalsource.java000066400000000000000000000075101476632315300344140ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mmpackage org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in this category record taxonomic details about the natural source for EM * assemblies and assembly components. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class EmEntityAssemblyNaturalsource extends DelegatingCategory { public EmEntityAssemblyNaturalsource(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "cell": return getCell(); case "cellular_location": return getCellularLocation(); case "entity_assembly_id": return getEntityAssemblyId(); case "id": return getId(); case "ncbi_tax_id": return getNcbiTaxId(); case "organism": return getOrganism(); case "organelle": return getOrganelle(); case "organ": return getOrgan(); case "strain": return getStrain(); case "tissue": return getTissue(); case "details": return getDetails(); default: return new DelegatingColumn(column); } } /** * The cell type from which the component was obtained. * @return StrColumn */ public StrColumn getCell() { return delegate.getColumn("cell", DelegatingStrColumn::new); } /** * The cellular location of the component. * @return StrColumn */ public StrColumn getCellularLocation() { return delegate.getColumn("cellular_location", DelegatingStrColumn::new); } /** * Pointer to the assembly component defined in the EM ENTITY ASSEMBLY category. * @return StrColumn */ public StrColumn getEntityAssemblyId() { return delegate.getColumn("entity_assembly_id", DelegatingStrColumn::new); } /** * PRIMARY KEY * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * The NCBI taxonomy id for the natural organism source of the component. * @return IntColumn */ public IntColumn getNcbiTaxId() { return delegate.getColumn("ncbi_tax_id", DelegatingIntColumn::new); } /** * The scientific name of the source organism for the component * @return StrColumn */ public StrColumn getOrganism() { return delegate.getColumn("organism", DelegatingStrColumn::new); } /** * The organelle from which the component was obtained. * @return StrColumn */ public StrColumn getOrganelle() { return delegate.getColumn("organelle", DelegatingStrColumn::new); } /** * The organ of the organism from which the component was obtained. * @return StrColumn */ public StrColumn getOrgan() { return delegate.getColumn("organ", DelegatingStrColumn::new); } /** * The strain of the natural organism from which the component was * obtained, if relevant. * @return StrColumn */ public StrColumn getStrain() { return delegate.getColumn("strain", DelegatingStrColumn::new); } /** * The tissue of the natural organism from which the component was obtained. * @return StrColumn */ public StrColumn getTissue() { return delegate.getColumn("tissue", DelegatingStrColumn::new); } /** * Additional details describing this natural source. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } }EmEntityAssemblyRecombinant.java000066400000000000000000000053561476632315300340340ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mmpackage org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in this category record details * about recombinant expression of the assembly or assembly component. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class EmEntityAssemblyRecombinant extends DelegatingCategory { public EmEntityAssemblyRecombinant(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "cell": return getCell(); case "entity_assembly_id": return getEntityAssemblyId(); case "id": return getId(); case "ncbi_tax_id": return getNcbiTaxId(); case "organism": return getOrganism(); case "plasmid": return getPlasmid(); case "strain": return getStrain(); default: return new DelegatingColumn(column); } } /** * The cell of the host organism from which the expressed component was * obtained, if relevant. * @return StrColumn */ public StrColumn getCell() { return delegate.getColumn("cell", DelegatingStrColumn::new); } /** * Pointer to the expressed component described in the EM ENTITY ASSEMBLY category. * @return StrColumn */ public StrColumn getEntityAssemblyId() { return delegate.getColumn("entity_assembly_id", DelegatingStrColumn::new); } /** * PRIMARY KEY * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * The NCBI taxonomy id of the expression host used to produce the component. * @return IntColumn */ public IntColumn getNcbiTaxId() { return delegate.getColumn("ncbi_tax_id", DelegatingIntColumn::new); } /** * Expression system host organism used to produce the component. * @return StrColumn */ public StrColumn getOrganism() { return delegate.getColumn("organism", DelegatingStrColumn::new); } /** * The plasmid used to produce the component in the expression system. * @return StrColumn */ public StrColumn getPlasmid() { return delegate.getColumn("plasmid", DelegatingStrColumn::new); } /** * The strain of the host organism from which the expresed component was * obtained, if relevant. * @return StrColumn */ public StrColumn getStrain() { return delegate.getColumn("strain", DelegatingStrColumn::new); } }EmEntityAssemblySynthetic.java000066400000000000000000000070611476632315300335400ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mmpackage org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in this category record taxonomic details about the synthetic source for EM * assemblies and assembly components. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class EmEntityAssemblySynthetic extends DelegatingCategory { public EmEntityAssemblySynthetic(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "cell": return getCell(); case "cellular_location": return getCellularLocation(); case "entity_assembly_id": return getEntityAssemblyId(); case "id": return getId(); case "ncbi_tax_id": return getNcbiTaxId(); case "organism": return getOrganism(); case "organelle": return getOrganelle(); case "organ": return getOrgan(); case "strain": return getStrain(); case "tissue": return getTissue(); default: return new DelegatingColumn(column); } } /** * The cell type from which the component was obtained. * @return StrColumn */ public StrColumn getCell() { return delegate.getColumn("cell", DelegatingStrColumn::new); } /** * The cellular location of the component. * @return StrColumn */ public StrColumn getCellularLocation() { return delegate.getColumn("cellular_location", DelegatingStrColumn::new); } /** * Pointer to the assembly component defined in the EM ENTITY ASSEMBLY category. * @return StrColumn */ public StrColumn getEntityAssemblyId() { return delegate.getColumn("entity_assembly_id", DelegatingStrColumn::new); } /** * PRIMARY KEY * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * The NCBI taxonomy id for the synthetic organism source of the component. * @return IntColumn */ public IntColumn getNcbiTaxId() { return delegate.getColumn("ncbi_tax_id", DelegatingIntColumn::new); } /** * The scientific name of the source organism for the component * @return StrColumn */ public StrColumn getOrganism() { return delegate.getColumn("organism", DelegatingStrColumn::new); } /** * The organelle from which the component was obtained. * @return StrColumn */ public StrColumn getOrganelle() { return delegate.getColumn("organelle", DelegatingStrColumn::new); } /** * The organ of the organism from which the component was obtained. * @return StrColumn */ public StrColumn getOrgan() { return delegate.getColumn("organ", DelegatingStrColumn::new); } /** * The strain of the synthetic organism from which the component was * obtained, if relevant. * @return StrColumn */ public StrColumn getStrain() { return delegate.getColumn("strain", DelegatingStrColumn::new); } /** * The tissue of the synthetic organism from which the component was obtained. * @return StrColumn */ public StrColumn getTissue() { return delegate.getColumn("tissue", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/EmEulerAngleAssignment.java000066400000000000000000000057741476632315300330350ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Category to describe the euler angle assignement */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class EmEulerAngleAssignment extends DelegatingCategory { public EmEulerAngleAssignment(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "details": return getDetails(); case "id": return getId(); case "image_processing_id": return getImageProcessingId(); case "order": return getOrder(); case "proj_matching_angular_sampling": return getProjMatchingAngularSampling(); case "proj_matching_merit_function": return getProjMatchingMeritFunction(); case "proj_matching_num_projections": return getProjMatchingNumProjections(); case "type": return getType(); default: return new DelegatingColumn(column); } } /** * Any additional details about euler angle assignment * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } /** * PRIMARY KEY * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * Foreign key to the EM_IMAGE_PROCESSING category * @return StrColumn */ public StrColumn getImageProcessingId() { return delegate.getColumn("image_processing_id", DelegatingStrColumn::new); } /** * Stage of the reconstruction in which the angle assignments were made. * @return StrColumn */ public StrColumn getOrder() { return delegate.getColumn("order", DelegatingStrColumn::new); } /** * Angular sampling of projection matching * @return FloatColumn */ public FloatColumn getProjMatchingAngularSampling() { return delegate.getColumn("proj_matching_angular_sampling", DelegatingFloatColumn::new); } /** * Overall figure of merit for projection matching * @return StrColumn */ public StrColumn getProjMatchingMeritFunction() { return delegate.getColumn("proj_matching_merit_function", DelegatingStrColumn::new); } /** * Number of reference projections used for euler angle assignment * @return IntColumn */ public IntColumn getProjMatchingNumProjections() { return delegate.getColumn("proj_matching_num_projections", DelegatingIntColumn::new); } /** * The procedure used to assigned euler angles. * @return StrColumn */ public StrColumn getType() { return delegate.getColumn("type", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/EmExperiment.java000066400000000000000000000045641476632315300310750ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the EM_EXPERIMENT category provide * high-level classification of the EM experiment. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class EmExperiment extends DelegatingCategory { public EmExperiment(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "entry_id": return getEntryId(); case "id": return getId(); case "reconstruction_method": return getReconstructionMethod(); case "aggregation_state": return getAggregationState(); case "specimen_type": return getSpecimenType(); case "entity_assembly_id": return getEntityAssemblyId(); default: return new DelegatingColumn(column); } } /** * This data item is a pointer to _entry.id in the ENTRY category. * @return StrColumn */ public StrColumn getEntryId() { return delegate.getColumn("entry_id", DelegatingStrColumn::new); } /** * PRIMARY KEY * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * The reconstruction method used in the EM experiment. * @return StrColumn */ public StrColumn getReconstructionMethod() { return delegate.getColumn("reconstruction_method", DelegatingStrColumn::new); } /** * The aggregation/assembly state of the imaged specimen. * @return StrColumn */ public StrColumn getAggregationState() { return delegate.getColumn("aggregation_state", DelegatingStrColumn::new); } /** * The specimen type used in the EM experiment. * @return StrColumn */ public StrColumn getSpecimenType() { return delegate.getColumn("specimen_type", DelegatingStrColumn::new); } /** * Foreign key to the EM_ENTITY_ASSEMBLY category * @return StrColumn */ public StrColumn getEntityAssemblyId() { return delegate.getColumn("entity_assembly_id", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/EmFiducialMarkers.java000066400000000000000000000032751476632315300320200ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Description of fiducial markers. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class EmFiducialMarkers extends DelegatingCategory { public EmFiducialMarkers(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "diameter": return getDiameter(); case "em_tomography_specimen_id": return getEmTomographySpecimenId(); case "id": return getId(); case "manufacturer": return getManufacturer(); default: return new DelegatingColumn(column); } } /** * Diameter of the fiducial markers * @return FloatColumn */ public FloatColumn getDiameter() { return delegate.getColumn("diameter", DelegatingFloatColumn::new); } /** * Foreign key relationship to the EM TOMOGRAPHY SPECIMEN category * @return StrColumn */ public StrColumn getEmTomographySpecimenId() { return delegate.getColumn("em_tomography_specimen_id", DelegatingStrColumn::new); } /** * PRIMARY KEY * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * Manufacturer source for the fiducial markers * @return StrColumn */ public StrColumn getManufacturer() { return delegate.getColumn("manufacturer", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/EmFigureDepositorInfo.java000066400000000000000000000033741476632315300327010ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Listing of image files (figures) associated with an EMDB entry */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class EmFigureDepositorInfo extends DelegatingCategory { public EmFigureDepositorInfo(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "experiment_id": return getExperimentId(); case "upload_file_name": return getUploadFileName(); case "details": return getDetails(); default: return new DelegatingColumn(column); } } /** * This data item is the unique identifier for an image file. * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * This data item optionally associates an image (figure) with an experiment. * @return StrColumn */ public StrColumn getExperimentId() { return delegate.getColumn("experiment_id", DelegatingStrColumn::new); } /** * The name of the image file associated with the map entry * @return StrColumn */ public StrColumn getUploadFileName() { return delegate.getColumn("upload_file_name", DelegatingStrColumn::new); } /** * Details about the image file. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/EmFinalClassification.java000066400000000000000000000044551476632315300326610ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Information about the final image classification */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class EmFinalClassification extends DelegatingCategory { public EmFinalClassification(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "avg_num_images_per_class": return getAvgNumImagesPerClass(); case "details": return getDetails(); case "id": return getId(); case "image_processing_id": return getImageProcessingId(); case "num_classes": return getNumClasses(); case "type": return getType(); default: return new DelegatingColumn(column); } } /** * The average number of images per class in the final 2D/3D classification * @return IntColumn */ public IntColumn getAvgNumImagesPerClass() { return delegate.getColumn("avg_num_images_per_class", DelegatingIntColumn::new); } /** * Additional details about the final 2D/3D classification * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } /** * PRIMARY KEY * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * Foreign key to the EM_IMAGE_PROCESSING category * @return StrColumn */ public StrColumn getImageProcessingId() { return delegate.getColumn("image_processing_id", DelegatingStrColumn::new); } /** * The number of classes used in the final 2D/3D classification * @return IntColumn */ public IntColumn getNumClasses() { return delegate.getColumn("num_classes", DelegatingIntColumn::new); } /** * Space (2D/3D) for the classification. * @return StrColumn */ public StrColumn getType() { return delegate.getColumn("type", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/EmFocusedIonBeam.java000066400000000000000000000075421476632315300315770ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Description of sectioning by focused_ion_beam */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class EmFocusedIonBeam extends DelegatingCategory { public EmFocusedIonBeam(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "current": return getCurrent(); case "details": return getDetails(); case "dose_rate": return getDoseRate(); case "duration": return getDuration(); case "em_tomography_specimen_id": return getEmTomographySpecimenId(); case "final_thickness": return getFinalThickness(); case "id": return getId(); case "initial_thickness": return getInitialThickness(); case "instrument": return getInstrument(); case "ion": return getIon(); case "temperature": return getTemperature(); case "voltage": return getVoltage(); default: return new DelegatingColumn(column); } } /** * Current of the ion beam, in nanoamperes (nA) * @return FloatColumn */ public FloatColumn getCurrent() { return delegate.getColumn("current", DelegatingFloatColumn::new); } /** * Additional details about FIB milling * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } /** * ions per sq centimetre per second * @return IntColumn */ public IntColumn getDoseRate() { return delegate.getColumn("dose_rate", DelegatingIntColumn::new); } /** * Milling time in seconds * @return FloatColumn */ public FloatColumn getDuration() { return delegate.getColumn("duration", DelegatingFloatColumn::new); } /** * Foreign key relationship to the EM TOMOGRAPHY SPECIMEN category * @return StrColumn */ public StrColumn getEmTomographySpecimenId() { return delegate.getColumn("em_tomography_specimen_id", DelegatingStrColumn::new); } /** * Final sample thickness * @return IntColumn */ public IntColumn getFinalThickness() { return delegate.getColumn("final_thickness", DelegatingIntColumn::new); } /** * PRIMARY KEY * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * Initial sample thickness * @return IntColumn */ public IntColumn getInitialThickness() { return delegate.getColumn("initial_thickness", DelegatingIntColumn::new); } /** * The instrument used for focused ion beam sectioning * @return StrColumn */ public StrColumn getInstrument() { return delegate.getColumn("instrument", DelegatingStrColumn::new); } /** * The ion source used to ablate the specimen * @return StrColumn */ public StrColumn getIon() { return delegate.getColumn("ion", DelegatingStrColumn::new); } /** * Temperature of the sample during milling, in kelvins * @return IntColumn */ public IntColumn getTemperature() { return delegate.getColumn("temperature", DelegatingIntColumn::new); } /** * Voltage applied to the ion source, in kilovolts * @return IntColumn */ public IntColumn getVoltage() { return delegate.getColumn("voltage", DelegatingIntColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/EmFscCurve.java000066400000000000000000000025241476632315300304670ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the EMD_VALIDATION_FSC_CURVE category * record details of the Fourier Shell Correlation (FSC) curve file. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class EmFscCurve extends DelegatingCategory { public EmFscCurve(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "details": return getDetails(); case "file": return getFile(); case "id": return getId(); default: return new DelegatingColumn(column); } } /** * Details about the FSC file. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } /** * FSC file name. * @return StrColumn */ public StrColumn getFile() { return delegate.getColumn("file", DelegatingStrColumn::new); } /** * PRIMARY KEY * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/EmGridPretreatment.java000066400000000000000000000042661476632315300322340ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items describing glow discharge pretreatment for an EM grid */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class EmGridPretreatment extends DelegatingCategory { public EmGridPretreatment(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "atmosphere": return getAtmosphere(); case "id": return getId(); case "pressure": return getPressure(); case "sample_support_id": return getSampleSupportId(); case "time": return getTime(); case "type": return getType(); default: return new DelegatingColumn(column); } } /** * The atmosphere used for glow discharge of the em grid. * @return StrColumn */ public StrColumn getAtmosphere() { return delegate.getColumn("atmosphere", DelegatingStrColumn::new); } /** * PRIMARY KEY * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * Pressure of the glow discharge chamber, in pascals * @return FloatColumn */ public FloatColumn getPressure() { return delegate.getColumn("pressure", DelegatingFloatColumn::new); } /** * Pointer to EM SAMPLE SUPPORT * @return StrColumn */ public StrColumn getSampleSupportId() { return delegate.getColumn("sample_support_id", DelegatingStrColumn::new); } /** * Time period for glow discharge of the em grid, in seconds * @return IntColumn */ public IntColumn getTime() { return delegate.getColumn("time", DelegatingIntColumn::new); } /** * Type of grid pretreatment * @return StrColumn */ public StrColumn getType() { return delegate.getColumn("type", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/EmHelicalEntity.java000066400000000000000000000071441476632315300315100ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the EM_HELICAL_ENTITY category record details * for a helical or filament type of assembly component. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class EmHelicalEntity extends DelegatingCategory { public EmHelicalEntity(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "entity_assembly_id": return getEntityAssemblyId(); case "image_processing_id": return getImageProcessingId(); case "details": return getDetails(); case "dyad": return getDyad(); case "axial_symmetry": return getAxialSymmetry(); case "angular_rotation_per_subunit": return getAngularRotationPerSubunit(); case "axial_rise_per_subunit": return getAxialRisePerSubunit(); case "hand": return getHand(); default: return new DelegatingColumn(column); } } /** * PRIMARY KEY * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * The value of _em_helical_entity.entity_assembly_id * identifies a particular assembly component. * * This data item is a pointer to _em_entity_assembly.id * in the EM_ENTITY_ASSEMBLY category. * @return StrColumn */ public StrColumn getEntityAssemblyId() { return delegate.getColumn("entity_assembly_id", DelegatingStrColumn::new); } /** * This data item is a pointer to _em_image_processing.id. * @return StrColumn */ public StrColumn getImageProcessingId() { return delegate.getColumn("image_processing_id", DelegatingStrColumn::new); } /** * Any other details regarding the helical assembly * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } /** * Value should be YES if a the filament has two-fold symmetry perpendicular to the helical axis. * @return StrColumn */ public StrColumn getDyad() { return delegate.getColumn("dyad", DelegatingStrColumn::new); } /** * Symmetry of the helical axis, either cyclic (Cn) or dihedral (Dn), where n>=1. * @return StrColumn */ public StrColumn getAxialSymmetry() { return delegate.getColumn("axial_symmetry", DelegatingStrColumn::new); } /** * The angular rotation per helical subunit in degrees. Negative values indicate left-handed helices; positive values indicate right handed helices. * @return FloatColumn */ public FloatColumn getAngularRotationPerSubunit() { return delegate.getColumn("angular_rotation_per_subunit", DelegatingFloatColumn::new); } /** * The axial rise per subunit in the helical assembly. * @return FloatColumn */ public FloatColumn getAxialRisePerSubunit() { return delegate.getColumn("axial_rise_per_subunit", DelegatingFloatColumn::new); } /** * Handedness of the helix: right handed or left handed * @return StrColumn */ public StrColumn getHand() { return delegate.getColumn("hand", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/EmHighPressureFreezing.java000066400000000000000000000033151476632315300330500ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Description of high pressure freezing */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class EmHighPressureFreezing extends DelegatingCategory { public EmHighPressureFreezing(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "details": return getDetails(); case "em_tomography_specimen_id": return getEmTomographySpecimenId(); case "id": return getId(); case "instrument": return getInstrument(); default: return new DelegatingColumn(column); } } /** * Additional details about high pressure freezing. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } /** * Foreign key relationship to the EM TOMOGRAPHY SPECIMEN category * @return StrColumn */ public StrColumn getEmTomographySpecimenId() { return delegate.getColumn("em_tomography_specimen_id", DelegatingStrColumn::new); } /** * PRIMARY KEY * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * The instrument used for high pressure freezing. * @return StrColumn */ public StrColumn getInstrument() { return delegate.getColumn("instrument", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/EmImageProcessing.java000066400000000000000000000026171476632315300320310ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the EM_IMAGE_PROCESSING category * record details of the EM image processing procedure. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class EmImageProcessing extends DelegatingCategory { public EmImageProcessing(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "details": return getDetails(); case "id": return getId(); case "image_recording_id": return getImageRecordingId(); default: return new DelegatingColumn(column); } } /** * Method details. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } /** * PRIMARY KEY * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * Foreign key to the EM_IMAGE_RECORDING * @return StrColumn */ public StrColumn getImageRecordingId() { return delegate.getColumn("image_recording_id", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/EmImageRecording.java000066400000000000000000000103261476632315300316250ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the EM_IMAGE_RECORDING category record details * of the image recording (either film/microdensitometer or electronic detector) * and parameters for image digitization. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class EmImageRecording extends DelegatingCategory { public EmImageRecording(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "average_exposure_time": return getAverageExposureTime(); case "avg_electron_dose_per_subtomogram": return getAvgElectronDosePerSubtomogram(); case "avg_electron_dose_per_image": return getAvgElectronDosePerImage(); case "details": return getDetails(); case "detector_mode": return getDetectorMode(); case "film_or_detector_model": return getFilmOrDetectorModel(); case "id": return getId(); case "imaging_id": return getImagingId(); case "num_diffraction_images": return getNumDiffractionImages(); case "num_grids_imaged": return getNumGridsImaged(); case "num_real_images": return getNumRealImages(); default: return new DelegatingColumn(column); } } /** * The average exposure time for each image. * @return FloatColumn */ public FloatColumn getAverageExposureTime() { return delegate.getColumn("average_exposure_time", DelegatingFloatColumn::new); } /** * The average total electron dose received by the specimen for each subtomogram (electrons per square angstrom). * @return FloatColumn */ public FloatColumn getAvgElectronDosePerSubtomogram() { return delegate.getColumn("avg_electron_dose_per_subtomogram", DelegatingFloatColumn::new); } /** * The electron dose received by the specimen per image (electrons per square angstrom). * @return FloatColumn */ public FloatColumn getAvgElectronDosePerImage() { return delegate.getColumn("avg_electron_dose_per_image", DelegatingFloatColumn::new); } /** * Any additional details about image recording. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } /** * The detector mode used during image recording. * @return StrColumn */ public StrColumn getDetectorMode() { return delegate.getColumn("detector_mode", DelegatingStrColumn::new); } /** * The detector type used for recording images. * Usually film , CCD camera or direct electron detector. * @return StrColumn */ public StrColumn getFilmOrDetectorModel() { return delegate.getColumn("film_or_detector_model", DelegatingStrColumn::new); } /** * PRIMARY KEY * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * This data item the id of the microscopy settings used in the imaging. * @return StrColumn */ public StrColumn getImagingId() { return delegate.getColumn("imaging_id", DelegatingStrColumn::new); } /** * The number of diffraction images collected. * @return IntColumn */ public IntColumn getNumDiffractionImages() { return delegate.getColumn("num_diffraction_images", DelegatingIntColumn::new); } /** * Number of grids in the microscopy session * @return IntColumn */ public IntColumn getNumGridsImaged() { return delegate.getColumn("num_grids_imaged", DelegatingIntColumn::new); } /** * The number of micrograph images collected. * @return IntColumn */ public IntColumn getNumRealImages() { return delegate.getColumn("num_real_images", DelegatingIntColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/EmImageScans.java000066400000000000000000000115401476632315300307570ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the EM_IMAGE_SCANS category record details * of the image scanning device (microdensitometer) * and parameters for digitization of the image. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class EmImageScans extends DelegatingCategory { public EmImageScans(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "entry_id": return getEntryId(); case "id": return getId(); case "number_digital_images": return getNumberDigitalImages(); case "details": return getDetails(); case "scanner_model": return getScannerModel(); case "sampling_size": return getSamplingSize(); case "od_range": return getOdRange(); case "quant_bit_size": return getQuantBitSize(); case "citation_id": return getCitationId(); case "dimension_height": return getDimensionHeight(); case "dimension_width": return getDimensionWidth(); case "frames_per_image": return getFramesPerImage(); case "image_recording_id": return getImageRecordingId(); case "used_frames_per_image": return getUsedFramesPerImage(); default: return new DelegatingColumn(column); } } /** * This data item is a pointer to _entry.id in the * ENTRY category. * @return StrColumn */ public StrColumn getEntryId() { return delegate.getColumn("entry_id", DelegatingStrColumn::new); } /** * The value of _em_image_scans.id must uniquely identify * the images scanned. * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * The number of real images. * @return IntColumn */ public IntColumn getNumberDigitalImages() { return delegate.getColumn("number_digital_images", DelegatingIntColumn::new); } /** * Any additional details about image recording. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } /** * The scanner model. * @return StrColumn */ public StrColumn getScannerModel() { return delegate.getColumn("scanner_model", DelegatingStrColumn::new); } /** * The sampling step size (microns) set on the scanner. * @return FloatColumn */ public FloatColumn getSamplingSize() { return delegate.getColumn("sampling_size", DelegatingFloatColumn::new); } /** * The optical density range (OD=-log 10 transmission). * To the eye OD=1 appears light grey and OD=3 is opaque. * @return FloatColumn */ public FloatColumn getOdRange() { return delegate.getColumn("od_range", DelegatingFloatColumn::new); } /** * The number of bits per pixel. * @return IntColumn */ public IntColumn getQuantBitSize() { return delegate.getColumn("quant_bit_size", DelegatingIntColumn::new); } /** * This data item is a pointer to _citation.id * in the CITATION category. * @return StrColumn */ public StrColumn getCitationId() { return delegate.getColumn("citation_id", DelegatingStrColumn::new); } /** * Height of scanned image, in pixels * @return IntColumn */ public IntColumn getDimensionHeight() { return delegate.getColumn("dimension_height", DelegatingIntColumn::new); } /** * Width of scanned image, in pixels * @return IntColumn */ public IntColumn getDimensionWidth() { return delegate.getColumn("dimension_width", DelegatingIntColumn::new); } /** * Total number of time-slice (movie) frames taken per image. * @return IntColumn */ public IntColumn getFramesPerImage() { return delegate.getColumn("frames_per_image", DelegatingIntColumn::new); } /** * foreign key linked to _em_image_recording * @return StrColumn */ public StrColumn getImageRecordingId() { return delegate.getColumn("image_recording_id", DelegatingStrColumn::new); } /** * Range of time-slice (movie) frames used for the reconstruction. * @return StrColumn */ public StrColumn getUsedFramesPerImage() { return delegate.getColumn("used_frames_per_image", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/EmImaging.java000066400000000000000000000347321476632315300303300ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the EM_IMAGING category record details about * the parameters used in imaging the sample in the electron microscope. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class EmImaging extends DelegatingCategory { public EmImaging(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "entry_id": return getEntryId(); case "id": return getId(); case "astigmatism": return getAstigmatism(); case "electron_beam_tilt_params": return getElectronBeamTiltParams(); case "residual_tilt": return getResidualTilt(); case "sample_support_id": return getSampleSupportId(); case "detector_id": return getDetectorId(); case "scans_id": return getScansId(); case "microscope_id": return getMicroscopeId(); case "microscope_model": return getMicroscopeModel(); case "specimen_holder_type": return getSpecimenHolderType(); case "specimen_holder_model": return getSpecimenHolderModel(); case "details": return getDetails(); case "date": return getDate(); case "accelerating_voltage": return getAcceleratingVoltage(); case "illumination_mode": return getIlluminationMode(); case "mode": return getMode(); case "nominal_cs": return getNominalCs(); case "nominal_defocus_min": return getNominalDefocusMin(); case "nominal_defocus_max": return getNominalDefocusMax(); case "calibrated_defocus_min": return getCalibratedDefocusMin(); case "calibrated_defocus_max": return getCalibratedDefocusMax(); case "tilt_angle_min": return getTiltAngleMin(); case "tilt_angle_max": return getTiltAngleMax(); case "nominal_magnification": return getNominalMagnification(); case "calibrated_magnification": return getCalibratedMagnification(); case "electron_source": return getElectronSource(); case "electron_dose": return getElectronDose(); case "energy_filter": return getEnergyFilter(); case "energy_window": return getEnergyWindow(); case "citation_id": return getCitationId(); case "temperature": return getTemperature(); case "detector_distance": return getDetectorDistance(); case "recording_temperature_minimum": return getRecordingTemperatureMinimum(); case "recording_temperature_maximum": return getRecordingTemperatureMaximum(); case "alignment_procedure": return getAlignmentProcedure(); case "c2_aperture_diameter": return getC2ApertureDiameter(); case "specimen_id": return getSpecimenId(); case "cryogen": return getCryogen(); case "objective_aperture": return getObjectiveAperture(); case "microscope_serial_number": return getMicroscopeSerialNumber(); case "microscope_version": return getMicroscopeVersion(); default: return new DelegatingColumn(column); } } /** * This data item is a pointer to _entry.id in the ENTRY category. * @return StrColumn */ public StrColumn getEntryId() { return delegate.getColumn("entry_id", DelegatingStrColumn::new); } /** * PRIMARY KEY * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * astigmatism * @return StrColumn */ public StrColumn getAstigmatism() { return delegate.getColumn("astigmatism", DelegatingStrColumn::new); } /** * electron beam tilt params * @return StrColumn */ public StrColumn getElectronBeamTiltParams() { return delegate.getColumn("electron_beam_tilt_params", DelegatingStrColumn::new); } /** * Residual tilt of the electron beam (in miliradians) * @return FloatColumn */ public FloatColumn getResidualTilt() { return delegate.getColumn("residual_tilt", DelegatingFloatColumn::new); } /** * This data item is a pointer to _em_sample_support.id in * the EM_SAMPLE_SUPPORT category. * @return StrColumn */ public StrColumn getSampleSupportId() { return delegate.getColumn("sample_support_id", DelegatingStrColumn::new); } /** * The value of _em_imaging.detector_id must uniquely identify * the type of detector used in the experiment. * @return StrColumn */ public StrColumn getDetectorId() { return delegate.getColumn("detector_id", DelegatingStrColumn::new); } /** * The value of _em_imaging.scans_id must uniquely identify * the image_scans used in the experiment. * @return StrColumn */ public StrColumn getScansId() { return delegate.getColumn("scans_id", DelegatingStrColumn::new); } /** * This data item is a pointer to _em_microscope.id in * the EM_MICROSCOPE category. * @return StrColumn */ public StrColumn getMicroscopeId() { return delegate.getColumn("microscope_id", DelegatingStrColumn::new); } /** * The name of the model of microscope. * @return StrColumn */ public StrColumn getMicroscopeModel() { return delegate.getColumn("microscope_model", DelegatingStrColumn::new); } /** * The type of specimen holder used during imaging. * @return StrColumn */ public StrColumn getSpecimenHolderType() { return delegate.getColumn("specimen_holder_type", DelegatingStrColumn::new); } /** * The name of the model of specimen holder used during imaging. * @return StrColumn */ public StrColumn getSpecimenHolderModel() { return delegate.getColumn("specimen_holder_model", DelegatingStrColumn::new); } /** * Any additional imaging details. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } /** * Date (YYYY-MM-DD) of imaging experiment or the date at which * a series of experiments began. * @return StrColumn */ public StrColumn getDate() { return delegate.getColumn("date", DelegatingStrColumn::new); } /** * A value of accelerating voltage (in kV) used for imaging. * @return IntColumn */ public IntColumn getAcceleratingVoltage() { return delegate.getColumn("accelerating_voltage", DelegatingIntColumn::new); } /** * The mode of illumination. * @return StrColumn */ public StrColumn getIlluminationMode() { return delegate.getColumn("illumination_mode", DelegatingStrColumn::new); } /** * The mode of imaging. * @return StrColumn */ public StrColumn getMode() { return delegate.getColumn("mode", DelegatingStrColumn::new); } /** * The spherical aberration coefficient (Cs) in millimeters, * of the objective lens. * @return FloatColumn */ public FloatColumn getNominalCs() { return delegate.getColumn("nominal_cs", DelegatingFloatColumn::new); } /** * The minimum defocus value of the objective lens (in nanometers) used * to obtain the recorded images. Negative values refer to overfocus. * @return FloatColumn */ public FloatColumn getNominalDefocusMin() { return delegate.getColumn("nominal_defocus_min", DelegatingFloatColumn::new); } /** * The maximum defocus value of the objective lens (in nanometers) used * to obtain the recorded images. Negative values refer to overfocus. * @return FloatColumn */ public FloatColumn getNominalDefocusMax() { return delegate.getColumn("nominal_defocus_max", DelegatingFloatColumn::new); } /** * The minimum calibrated defocus value of the objective lens (in nanometers) used * to obtain the recorded images. Negative values refer to overfocus. * @return FloatColumn */ public FloatColumn getCalibratedDefocusMin() { return delegate.getColumn("calibrated_defocus_min", DelegatingFloatColumn::new); } /** * The maximum calibrated defocus value of the objective lens (in nanometers) used * to obtain the recorded images. Negative values refer to overfocus. * @return FloatColumn */ public FloatColumn getCalibratedDefocusMax() { return delegate.getColumn("calibrated_defocus_max", DelegatingFloatColumn::new); } /** * The minimum angle at which the specimen was tilted to obtain * recorded images. * @return FloatColumn */ public FloatColumn getTiltAngleMin() { return delegate.getColumn("tilt_angle_min", DelegatingFloatColumn::new); } /** * The maximum angle at which the specimen was tilted to obtain * recorded images. * @return FloatColumn */ public FloatColumn getTiltAngleMax() { return delegate.getColumn("tilt_angle_max", DelegatingFloatColumn::new); } /** * The magnification indicated by the microscope readout. * @return IntColumn */ public IntColumn getNominalMagnification() { return delegate.getColumn("nominal_magnification", DelegatingIntColumn::new); } /** * The magnification value obtained for a known standard just * prior to, during or just after the imaging experiment. * @return IntColumn */ public IntColumn getCalibratedMagnification() { return delegate.getColumn("calibrated_magnification", DelegatingIntColumn::new); } /** * The source of electrons. The electron gun. * @return StrColumn */ public StrColumn getElectronSource() { return delegate.getColumn("electron_source", DelegatingStrColumn::new); } /** * The electron dose received by the specimen (electrons per square angstrom). * @return FloatColumn */ public FloatColumn getElectronDose() { return delegate.getColumn("electron_dose", DelegatingFloatColumn::new); } /** * The type of energy filter spectrometer apparatus. * @return StrColumn */ public StrColumn getEnergyFilter() { return delegate.getColumn("energy_filter", DelegatingStrColumn::new); } /** * The energy filter range in electron volts (eV)set by spectrometer. * @return StrColumn */ public StrColumn getEnergyWindow() { return delegate.getColumn("energy_window", DelegatingStrColumn::new); } /** * This data item is a pointer to _citation.id in * the CITATION category. * @return StrColumn */ public StrColumn getCitationId() { return delegate.getColumn("citation_id", DelegatingStrColumn::new); } /** * The mean specimen stage temperature (in kelvin) during imaging * in the microscope. * @return FloatColumn */ public FloatColumn getTemperature() { return delegate.getColumn("temperature", DelegatingFloatColumn::new); } /** * The camera length (in millimeters). The camera length is the * product of the objective focal length and the combined magnification * of the intermediate and projector lenses when the microscope is * operated in the diffraction mode. * @return FloatColumn */ public FloatColumn getDetectorDistance() { return delegate.getColumn("detector_distance", DelegatingFloatColumn::new); } /** * The specimen temperature minimum (kelvin) for the duration * of imaging. * @return FloatColumn */ public FloatColumn getRecordingTemperatureMinimum() { return delegate.getColumn("recording_temperature_minimum", DelegatingFloatColumn::new); } /** * The specimen temperature maximum (kelvin) for the duration * of imaging. * @return FloatColumn */ public FloatColumn getRecordingTemperatureMaximum() { return delegate.getColumn("recording_temperature_maximum", DelegatingFloatColumn::new); } /** * The type of procedure used to align the microscope electron beam. * @return StrColumn */ public StrColumn getAlignmentProcedure() { return delegate.getColumn("alignment_procedure", DelegatingStrColumn::new); } /** * The open diameter of the c2 condenser lens, * in microns. * @return FloatColumn */ public FloatColumn getC2ApertureDiameter() { return delegate.getColumn("c2_aperture_diameter", DelegatingFloatColumn::new); } /** * Foreign key to the EM_SPECIMEN category * @return StrColumn */ public StrColumn getSpecimenId() { return delegate.getColumn("specimen_id", DelegatingStrColumn::new); } /** * Cryogen type used to maintain the specimen stage temperature during imaging * in the microscope. * @return StrColumn */ public StrColumn getCryogen() { return delegate.getColumn("cryogen", DelegatingStrColumn::new); } /** * Diameter, in microns, of the objective aperture. * @return FloatColumn */ public FloatColumn getObjectiveAperture() { return delegate.getColumn("objective_aperture", DelegatingFloatColumn::new); } /** * Microscope serial number * @return StrColumn */ public StrColumn getMicroscopeSerialNumber() { return delegate.getColumn("microscope_serial_number", DelegatingStrColumn::new); } /** * Version of the microscope * @return StrColumn */ public StrColumn getMicroscopeVersion() { return delegate.getColumn("microscope_version", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/EmImagingOptics.java000066400000000000000000000071041476632315300315030ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Description of a few specialist optics apparatus */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class EmImagingOptics extends DelegatingCategory { public EmImagingOptics(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "chr_aberration_corrector": return getChrAberrationCorrector(); case "energyfilter_lower": return getEnergyfilterLower(); case "energyfilter_slit_width": return getEnergyfilterSlitWidth(); case "energyfilter_name": return getEnergyfilterName(); case "energyfilter_upper": return getEnergyfilterUpper(); case "id": return getId(); case "imaging_id": return getImagingId(); case "phase_plate": return getPhasePlate(); case "sph_aberration_corrector": return getSphAberrationCorrector(); case "details": return getDetails(); default: return new DelegatingColumn(column); } } /** * Chromatic aberration corrector information * @return StrColumn */ public StrColumn getChrAberrationCorrector() { return delegate.getColumn("chr_aberration_corrector", DelegatingStrColumn::new); } /** * The energy filter range lower value in electron volts (eV) set by spectrometer. * @return StrColumn */ public StrColumn getEnergyfilterLower() { return delegate.getColumn("energyfilter_lower", DelegatingStrColumn::new); } /** * The energy filter range slit width in electron volts (eV). * @return FloatColumn */ public FloatColumn getEnergyfilterSlitWidth() { return delegate.getColumn("energyfilter_slit_width", DelegatingFloatColumn::new); } /** * The type of energy filter spectrometer * @return StrColumn */ public StrColumn getEnergyfilterName() { return delegate.getColumn("energyfilter_name", DelegatingStrColumn::new); } /** * The energy filter range upper value in electron volts (eV) set by spectrometer. * @return StrColumn */ public StrColumn getEnergyfilterUpper() { return delegate.getColumn("energyfilter_upper", DelegatingStrColumn::new); } /** * PRIMARY KEY * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * Foreign key to the EM IMAGING category * @return StrColumn */ public StrColumn getImagingId() { return delegate.getColumn("imaging_id", DelegatingStrColumn::new); } /** * Phase plate information * @return StrColumn */ public StrColumn getPhasePlate() { return delegate.getColumn("phase_plate", DelegatingStrColumn::new); } /** * Spherical aberration corrector information * @return StrColumn */ public StrColumn getSphAberrationCorrector() { return delegate.getColumn("sph_aberration_corrector", DelegatingStrColumn::new); } /** * Details on the use of the phase plate * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/EmInterpretFigure.java000066400000000000000000000025221476632315300320630ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Listing of all layer line files associated with the EM entry */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class EmInterpretFigure extends DelegatingCategory { public EmInterpretFigure(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "details": return getDetails(); case "file": return getFile(); case "id": return getId(); default: return new DelegatingColumn(column); } } /** * Details about the image file. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } /** * The name of the image file associated with the map entry * @return StrColumn */ public StrColumn getFile() { return delegate.getColumn("file", DelegatingStrColumn::new); } /** * PRIMARY KEY * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/EmLayerLines.java000066400000000000000000000032071476632315300310150ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Listing of all layer line files associated with the EM entry */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class EmLayerLines extends DelegatingCategory { public EmLayerLines(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "details": return getDetails(); case "experiment_id": return getExperimentId(); case "file": return getFile(); case "id": return getId(); default: return new DelegatingColumn(column); } } /** * Details about the layer line file. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } /** * This data item is a pointer to the EM EXPERIMENT category. * @return StrColumn */ public StrColumn getExperimentId() { return delegate.getColumn("experiment_id", DelegatingStrColumn::new); } /** * The name of the layer line file associated with the map entry * @return StrColumn */ public StrColumn getFile() { return delegate.getColumn("file", DelegatingStrColumn::new); } /** * PRIMARY KEY * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } }EmLayerLinesDepositorInfo.java000066400000000000000000000033731476632315300334470ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mmpackage org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Listing of layer line files associated with the EM entry */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class EmLayerLinesDepositorInfo extends DelegatingCategory { public EmLayerLinesDepositorInfo(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "experiment_id": return getExperimentId(); case "upload_file_name": return getUploadFileName(); case "details": return getDetails(); default: return new DelegatingColumn(column); } } /** * This data item is the unique identifier for the layer line file. * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * This data item is a pointer to the EMD_STRUCT category. * @return StrColumn */ public StrColumn getExperimentId() { return delegate.getColumn("experiment_id", DelegatingStrColumn::new); } /** * The name of the layer line file associated with the map entry * @return StrColumn */ public StrColumn getUploadFileName() { return delegate.getColumn("upload_file_name", DelegatingStrColumn::new); } /** * Details about the layer line file. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/EmMap.java000066400000000000000000000355001476632315300274640ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the EMD_MAP category record parameters of the CCP4 binary-format map file header * (see ftp://ftp.wwpdb.org/pub/emdb/doc/map_format/EMDB_mapFormat_v1.0.pdf), * parameters derived from the map header, pixel size, contour level, and annotation details from the depositor. * The map is a three-dimensional array of data-values of the same data-type. * Important parameters are data-type and array size in three dimensions * (i.e. the number of columns, rows and sections). * Columns are the fastest changing, followed by rows and sections. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class EmMap extends DelegatingCategory { public EmMap(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "annotation_details": return getAnnotationDetails(); case "axis_order_fast": return getAxisOrderFast(); case "axis_order_medium": return getAxisOrderMedium(); case "axis_order_slow": return getAxisOrderSlow(); case "cell_a": return getCellA(); case "cell_b": return getCellB(); case "cell_c": return getCellC(); case "cell_alpha": return getCellAlpha(); case "cell_beta": return getCellBeta(); case "cell_gamma": return getCellGamma(); case "contour_level": return getContourLevel(); case "contour_level_source": return getContourLevelSource(); case "data_type": return getDataType(); case "dimensions_col": return getDimensionsCol(); case "dimensions_row": return getDimensionsRow(); case "dimensions_sec": return getDimensionsSec(); case "endian_type": return getEndianType(); case "file": return getFile(); case "original_file": return getOriginalFile(); case "format": return getFormat(); case "id": return getId(); case "partition": return getPartition(); case "entry_id": return getEntryId(); case "label": return getLabel(); case "limit_col": return getLimitCol(); case "limit_row": return getLimitRow(); case "limit_sec": return getLimitSec(); case "origin_col": return getOriginCol(); case "origin_row": return getOriginRow(); case "origin_sec": return getOriginSec(); case "pixel_spacing_x": return getPixelSpacingX(); case "pixel_spacing_y": return getPixelSpacingY(); case "pixel_spacing_z": return getPixelSpacingZ(); case "size_kb": return getSizeKb(); case "spacing_x": return getSpacingX(); case "spacing_y": return getSpacingY(); case "spacing_z": return getSpacingZ(); case "statistics_average": return getStatisticsAverage(); case "statistics_maximum": return getStatisticsMaximum(); case "statistics_minimum": return getStatisticsMinimum(); case "statistics_std": return getStatisticsStd(); case "symmetry_space_group": return getSymmetrySpaceGroup(); case "type": return getType(); default: return new DelegatingColumn(column); } } /** * map annotation details * @return StrColumn */ public StrColumn getAnnotationDetails() { return delegate.getColumn("annotation_details", DelegatingStrColumn::new); } /** * The map axis that corresponds to Columns. * (CCP4 HEADER WORD 17 MAPC 1=x, 2=y, 3=z) * @return StrColumn */ public StrColumn getAxisOrderFast() { return delegate.getColumn("axis_order_fast", DelegatingStrColumn::new); } /** * The map axis that corresponds to Rows. * (CCP4 map header word 18 MAPR 1=x, 2=y, 3=z) * @return StrColumn */ public StrColumn getAxisOrderMedium() { return delegate.getColumn("axis_order_medium", DelegatingStrColumn::new); } /** * The map axis that corresponds to Sections. * (CCP4 map header word 19 MAPS 1=x, 2=y, 3=z) * @return StrColumn */ public StrColumn getAxisOrderSlow() { return delegate.getColumn("axis_order_slow", DelegatingStrColumn::new); } /** * Map unit cell length parameter a. * (CCP4 map header word 11) * @return FloatColumn */ public FloatColumn getCellA() { return delegate.getColumn("cell_a", DelegatingFloatColumn::new); } /** * Map unit cell length parameter b. * (CCP4 map header word 12) * @return FloatColumn */ public FloatColumn getCellB() { return delegate.getColumn("cell_b", DelegatingFloatColumn::new); } /** * Map unit cell length parameter c. * (CCP4 map header word 13) * @return FloatColumn */ public FloatColumn getCellC() { return delegate.getColumn("cell_c", DelegatingFloatColumn::new); } /** * Value of map unit cell angle parameter alpha in degrees. * (CCP4 map header word 14) * @return FloatColumn */ public FloatColumn getCellAlpha() { return delegate.getColumn("cell_alpha", DelegatingFloatColumn::new); } /** * Value of map unit cell angle parameter beta in degrees. * (CCP4 map header word 15) * @return FloatColumn */ public FloatColumn getCellBeta() { return delegate.getColumn("cell_beta", DelegatingFloatColumn::new); } /** * Value of map unit cell angle parameter gamma in degrees. * (CCP4 map header word 16) * @return FloatColumn */ public FloatColumn getCellGamma() { return delegate.getColumn("cell_gamma", DelegatingFloatColumn::new); } /** * recommended contour level for viewing the map * @return FloatColumn */ public FloatColumn getContourLevel() { return delegate.getColumn("contour_level", DelegatingFloatColumn::new); } /** * source of the recommended contour level * @return StrColumn */ public StrColumn getContourLevelSource() { return delegate.getColumn("contour_level_source", DelegatingStrColumn::new); } /** * The map data_type describes the data structure of the map voxels. * (CCP4 map header word 4 MODE) * EMDB currently holds MODE=0,1,and 2 maps; the majority are MODE=2. * MAPS with MODES other than 2 and 0 may not work in CCP4 programs. * MODE = 0: 8 bits, density stored as a signed byte (-128 to 127, ISO/IEC 10967) * MODE = 1: 16 bits, density stored as a signed integer (-32768 to 32767, ISO/IEC 10967) * MODE = 2: 32 bits, density stored as a floating point number (IEEE 754) * @return StrColumn */ public StrColumn getDataType() { return delegate.getColumn("data_type", DelegatingStrColumn::new); } /** * The number of columns in the map. * (CCP4 map header word 1 NC) * @return IntColumn */ public IntColumn getDimensionsCol() { return delegate.getColumn("dimensions_col", DelegatingIntColumn::new); } /** * The number of rows in the map. * (CCP4 map header word 2 NR) * @return IntColumn */ public IntColumn getDimensionsRow() { return delegate.getColumn("dimensions_row", DelegatingIntColumn::new); } /** * The number of sections in the map. * (CCP4 map header word 3 NS) * @return IntColumn */ public IntColumn getDimensionsSec() { return delegate.getColumn("dimensions_sec", DelegatingIntColumn::new); } /** * map file endian type * @return StrColumn */ public StrColumn getEndianType() { return delegate.getColumn("endian_type", DelegatingStrColumn::new); } /** * Map file name. * @return StrColumn */ public StrColumn getFile() { return delegate.getColumn("file", DelegatingStrColumn::new); } /** * Depositiors original map file name. * @return StrColumn */ public StrColumn getOriginalFile() { return delegate.getColumn("original_file", DelegatingStrColumn::new); } /** * map format * @return StrColumn */ public StrColumn getFormat() { return delegate.getColumn("format", DelegatingStrColumn::new); } /** * PRIMARY KEY * @return IntColumn */ public IntColumn getId() { return delegate.getColumn("id", DelegatingIntColumn::new); } /** * Identifies the archive file partition number of any map file * @return IntColumn */ public IntColumn getPartition() { return delegate.getColumn("partition", DelegatingIntColumn::new); } /** * This data item is a pointer to the ENTRY category. * @return StrColumn */ public StrColumn getEntryId() { return delegate.getColumn("entry_id", DelegatingStrColumn::new); } /** * text stored in the label field of the CCP4 map header * (WORDS 57-256) * @return StrColumn */ public StrColumn getLabel() { return delegate.getColumn("label", DelegatingStrColumn::new); } /** * The final column position of the map relative to the * Cartesian coordinate origin in voxel grid units. * (derived = .origin_col + .dimensions_col -1) * @return IntColumn */ public IntColumn getLimitCol() { return delegate.getColumn("limit_col", DelegatingIntColumn::new); } /** * The final row position of the map relative to the * Cartesian coordinate origin in voxel grid units. * (derived = .origin_row + .dimensions_row -1) * @return IntColumn */ public IntColumn getLimitRow() { return delegate.getColumn("limit_row", DelegatingIntColumn::new); } /** * The final section position of the map relative to the * Cartesian coordinate origin in voxel grid units. * (derived -- .origin_sec + .dimensions_sec -1) * @return IntColumn */ public IntColumn getLimitSec() { return delegate.getColumn("limit_sec", DelegatingIntColumn::new); } /** * The position of the first column of the map relative to the * Cartesian coordinate origin in voxel grid units. * (CCP4 map header word 5 NCSTART) * @return IntColumn */ public IntColumn getOriginCol() { return delegate.getColumn("origin_col", DelegatingIntColumn::new); } /** * The position of the first row of the map relative to the * Cartesian coordinate origin in voxel grid units. * (CCP4 map header word 6 NRSTART) * @return IntColumn */ public IntColumn getOriginRow() { return delegate.getColumn("origin_row", DelegatingIntColumn::new); } /** * The position of the first section of the map relative to the * Cartesian coordinate origin in voxel grid units. * (CCP4 map header word 7 NSSTART) * @return IntColumn */ public IntColumn getOriginSec() { return delegate.getColumn("origin_sec", DelegatingIntColumn::new); } /** * The length in angstroms of one voxel along the X axis. * @return FloatColumn */ public FloatColumn getPixelSpacingX() { return delegate.getColumn("pixel_spacing_x", DelegatingFloatColumn::new); } /** * The length in angstroms of one voxel along the Y axis. * @return FloatColumn */ public FloatColumn getPixelSpacingY() { return delegate.getColumn("pixel_spacing_y", DelegatingFloatColumn::new); } /** * The length in angstroms of one voxel along the Z axis. * @return FloatColumn */ public FloatColumn getPixelSpacingZ() { return delegate.getColumn("pixel_spacing_z", DelegatingFloatColumn::new); } /** * map storage size in Kilobytes (before compression) * @return IntColumn */ public IntColumn getSizeKb() { return delegate.getColumn("size_kb", DelegatingIntColumn::new); } /** * The number of intervals per cell repeat in X. * (CCP4 map header word 8 NX) * @return IntColumn */ public IntColumn getSpacingX() { return delegate.getColumn("spacing_x", DelegatingIntColumn::new); } /** * The number of intervals per cell repeat in Y. * (CCP4 map header word 9 NY) * @return IntColumn */ public IntColumn getSpacingY() { return delegate.getColumn("spacing_y", DelegatingIntColumn::new); } /** * The number of intervals per cell repeat in Z. * (CCP4 map header word 10 NZ) * @return IntColumn */ public IntColumn getSpacingZ() { return delegate.getColumn("spacing_z", DelegatingIntColumn::new); } /** * Mean (average) density value of the map. * @return FloatColumn */ public FloatColumn getStatisticsAverage() { return delegate.getColumn("statistics_average", DelegatingFloatColumn::new); } /** * Maximum density value of the map. * @return FloatColumn */ public FloatColumn getStatisticsMaximum() { return delegate.getColumn("statistics_maximum", DelegatingFloatColumn::new); } /** * Minimum density value of the map. * @return FloatColumn */ public FloatColumn getStatisticsMinimum() { return delegate.getColumn("statistics_minimum", DelegatingFloatColumn::new); } /** * The standard deviation of the map density values. * @return FloatColumn */ public FloatColumn getStatisticsStd() { return delegate.getColumn("statistics_std", DelegatingFloatColumn::new); } /** * The space group number for the map. * The value is 1 unless the sample is crystalline. * (CCP4 map header word 23 ISPG) * @return IntColumn */ public IntColumn getSymmetrySpaceGroup() { return delegate.getColumn("symmetry_space_group", DelegatingIntColumn::new); } /** * Map type * @return StrColumn */ public StrColumn getType() { return delegate.getColumn("type", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/EmMapDepositorInfo.java000066400000000000000000000075101476632315300321710ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the EM_MAP_DEPOSITOR INFO category record map parameters * that are provided by the depositor */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class EmMapDepositorInfo extends DelegatingCategory { public EmMapDepositorInfo(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "entry_id": return getEntryId(); case "experiment_id": return getExperimentId(); case "id": return getId(); case "map_type": return getMapType(); case "upload_file_name": return getUploadFileName(); case "upload_format": return getUploadFormat(); case "contour_level": return getContourLevel(); case "annotation_details": return getAnnotationDetails(); case "pixel_spacing_x": return getPixelSpacingX(); case "pixel_spacing_y": return getPixelSpacingY(); case "pixel_spacing_z": return getPixelSpacingZ(); default: return new DelegatingColumn(column); } } /** * This data item is a pointer to the ENTRY category. * @return StrColumn */ public StrColumn getEntryId() { return delegate.getColumn("entry_id", DelegatingStrColumn::new); } /** * This data item optionally associates a map with a data item in the EM_EXPERIMENT category. * @return StrColumn */ public StrColumn getExperimentId() { return delegate.getColumn("experiment_id", DelegatingStrColumn::new); } /** * Unique identifier for each map listed. * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * Primary map or additional map classification. * @return StrColumn */ public StrColumn getMapType() { return delegate.getColumn("map_type", DelegatingStrColumn::new); } /** * The name of a file containing the map. * @return StrColumn */ public StrColumn getUploadFileName() { return delegate.getColumn("upload_file_name", DelegatingStrColumn::new); } /** * map format * @return StrColumn */ public StrColumn getUploadFormat() { return delegate.getColumn("upload_format", DelegatingStrColumn::new); } /** * recommended contour level for viewing the map * @return FloatColumn */ public FloatColumn getContourLevel() { return delegate.getColumn("contour_level", DelegatingFloatColumn::new); } /** * map annotation details * @return StrColumn */ public StrColumn getAnnotationDetails() { return delegate.getColumn("annotation_details", DelegatingStrColumn::new); } /** * The length in angstroms of one voxel along the X axis. * @return FloatColumn */ public FloatColumn getPixelSpacingX() { return delegate.getColumn("pixel_spacing_x", DelegatingFloatColumn::new); } /** * The length in angstroms of one voxel along the Y axis. * @return FloatColumn */ public FloatColumn getPixelSpacingY() { return delegate.getColumn("pixel_spacing_y", DelegatingFloatColumn::new); } /** * The length in angstroms of one voxel along the Z axis. * @return FloatColumn */ public FloatColumn getPixelSpacingZ() { return delegate.getColumn("pixel_spacing_z", DelegatingFloatColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/EmMaskDepositorInfo.java000066400000000000000000000057121476632315300323510ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the EM_MASK_DEPOSITOR_INFO category record mask parameters * that are provided by the depositor */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class EmMaskDepositorInfo extends DelegatingCategory { public EmMaskDepositorInfo(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "upload_file_name": return getUploadFileName(); case "upload_format": return getUploadFormat(); case "contour_level": return getContourLevel(); case "annotation_details": return getAnnotationDetails(); case "pixel_spacing_x": return getPixelSpacingX(); case "pixel_spacing_y": return getPixelSpacingY(); case "pixel_spacing_z": return getPixelSpacingZ(); default: return new DelegatingColumn(column); } } /** * Unique identifier for each map listed. * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * The name of a file containing the map. * @return StrColumn */ public StrColumn getUploadFileName() { return delegate.getColumn("upload_file_name", DelegatingStrColumn::new); } /** * map format * @return StrColumn */ public StrColumn getUploadFormat() { return delegate.getColumn("upload_format", DelegatingStrColumn::new); } /** * recommended contour level for viewing the map * @return FloatColumn */ public FloatColumn getContourLevel() { return delegate.getColumn("contour_level", DelegatingFloatColumn::new); } /** * map annotation details * @return StrColumn */ public StrColumn getAnnotationDetails() { return delegate.getColumn("annotation_details", DelegatingStrColumn::new); } /** * The length in angstroms of one voxel along the X axis. * @return FloatColumn */ public FloatColumn getPixelSpacingX() { return delegate.getColumn("pixel_spacing_x", DelegatingFloatColumn::new); } /** * The length in angstroms of one voxel along the Y axis. * @return FloatColumn */ public FloatColumn getPixelSpacingY() { return delegate.getColumn("pixel_spacing_y", DelegatingFloatColumn::new); } /** * The length in angstroms of one voxel along the Z axis. * @return FloatColumn */ public FloatColumn getPixelSpacingZ() { return delegate.getColumn("pixel_spacing_z", DelegatingFloatColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/EmMotionCorrection.java000066400000000000000000000034071476632315300322450ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the EM_MOTION_CORRECTION category record details * corrections made during imaging the sample in the electron microscope. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class EmMotionCorrection extends DelegatingCategory { public EmMotionCorrection(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "details": return getDetails(); case "type": return getType(); case "image_processing_id": return getImageProcessingId(); default: return new DelegatingColumn(column); } } /** * PRIMARY KEY * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * A description of the motion correction operation in more detail * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } /** * Type of motion correction carried out * @return StrColumn */ public StrColumn getType() { return delegate.getColumn("type", DelegatingStrColumn::new); } /** * pointer to _em_image_processing.id in the EM_IMAGE_PROCESSING category. * @return StrColumn */ public StrColumn getImageProcessingId() { return delegate.getColumn("image_processing_id", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/EmObsolete.java000066400000000000000000000030661476632315300305250ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * List of EMD entries made obsolete by this entry. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class EmObsolete extends DelegatingCategory { public EmObsolete(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "date": return getDate(); case "details": return getDetails(); case "entry": return getEntry(); case "id": return getId(); default: return new DelegatingColumn(column); } } /** * Dated when the entry made obsolete the other entry * @return StrColumn */ public StrColumn getDate() { return delegate.getColumn("date", DelegatingStrColumn::new); } /** * Description of the reason(s) for entry obsoletion * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } /** * Entry made obsolete * @return StrColumn */ public StrColumn getEntry() { return delegate.getColumn("entry", DelegatingStrColumn::new); } /** * PRIMARY KEY * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/EmParticleSelection.java000066400000000000000000000050431476632315300323570ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in this category * record details of images from scanned micrographs and the * number of particles selected from a scanned set of micrographs. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class EmParticleSelection extends DelegatingCategory { public EmParticleSelection(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "details": return getDetails(); case "id": return getId(); case "image_processing_id": return getImageProcessingId(); case "method": return getMethod(); case "num_particles_selected": return getNumParticlesSelected(); case "reference_model": return getReferenceModel(); default: return new DelegatingColumn(column); } } /** * Additional detail such as description of filters used, if selection was * manual or automated, and/or template details. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } /** * PRIMARY KEY * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * The value of _em_particle_selection.image_processing_id points to * the EM_IMAGE_PROCESSING category. * @return StrColumn */ public StrColumn getImageProcessingId() { return delegate.getColumn("image_processing_id", DelegatingStrColumn::new); } /** * The method used for selecting particles * @return StrColumn */ public StrColumn getMethod() { return delegate.getColumn("method", DelegatingStrColumn::new); } /** * The number of particles selected from the projection set of images. * @return IntColumn */ public IntColumn getNumParticlesSelected() { return delegate.getColumn("num_particles_selected", DelegatingIntColumn::new); } /** * Description of reference model used for particle selection * @return StrColumn */ public StrColumn getReferenceModel() { return delegate.getColumn("reference_model", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/EmSamplePreparation.java000066400000000000000000000067171476632315300324050ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the EM_SAMPLE_PREPARATION category * record details of sample conditions prior to and upon loading * onto grid support. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class EmSamplePreparation extends DelegatingCategory { public EmSamplePreparation(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "entry_id": return getEntryId(); case "id": return getId(); case "ph": return getPh(); case "buffer_id": return getBufferId(); case "sample_concentration": return getSampleConcentration(); case "2d_crystal_grow_id": return get_2dCrystalGrowId(); case "support_id": return getSupportId(); case "entity_assembly_id": return getEntityAssemblyId(); case "details": return getDetails(); default: return new DelegatingColumn(column); } } /** * This data item is a pointer to _entry.id in the ENTRY category. * @return StrColumn */ public StrColumn getEntryId() { return delegate.getColumn("entry_id", DelegatingStrColumn::new); } /** * The value of _em_sample_preparation.id must * uniquely identify the sample preparation. * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * The pH value of the observed sample buffer. * @return FloatColumn */ public FloatColumn getPh() { return delegate.getColumn("ph", DelegatingFloatColumn::new); } /** * This data item is a pointer to _em_buffer.id in the * BUFFER category. * @return StrColumn */ public StrColumn getBufferId() { return delegate.getColumn("buffer_id", DelegatingStrColumn::new); } /** * The value of the concentration (mg per milliliter) * of the complex in the sample. * @return FloatColumn */ public FloatColumn getSampleConcentration() { return delegate.getColumn("sample_concentration", DelegatingFloatColumn::new); } /** * This data item is a pointer to _em_2d_crystal_grow.id * in the 2D_CRYSTAL_GROW category. * @return StrColumn */ public StrColumn get_2dCrystalGrowId() { return delegate.getColumn("2d_crystal_grow_id", DelegatingStrColumn::new); } /** * This data item is a pointer to _em_sample_support.id in the EM_SAMPLE_SUPPORT category. * @return StrColumn */ public StrColumn getSupportId() { return delegate.getColumn("support_id", DelegatingStrColumn::new); } /** * This data item is a pointer to _entity_assembly.id in the em_entity_assembly category. * @return StrColumn */ public StrColumn getEntityAssemblyId() { return delegate.getColumn("entity_assembly_id", DelegatingStrColumn::new); } /** * Details of the specimen preparation * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/EmSampleSupport.java000066400000000000000000000070671476632315300315740ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the EM_SAMPLE_SUPPORT category record details * of the electron microscope grid type, grid support film and pretreatment * of whole before sample is applied */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class EmSampleSupport extends DelegatingCategory { public EmSampleSupport(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "film_material": return getFilmMaterial(); case "method": return getMethod(); case "grid_material": return getGridMaterial(); case "grid_mesh_size": return getGridMeshSize(); case "grid_type": return getGridType(); case "pretreatment": return getPretreatment(); case "details": return getDetails(); case "specimen_id": return getSpecimenId(); case "citation_id": return getCitationId(); default: return new DelegatingColumn(column); } } /** * PRIMARY KEY * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * The support material covering the em grid. * @return StrColumn */ public StrColumn getFilmMaterial() { return delegate.getColumn("film_material", DelegatingStrColumn::new); } /** * A description of the method used to produce the support film. * @return StrColumn */ public StrColumn getMethod() { return delegate.getColumn("method", DelegatingStrColumn::new); } /** * The name of the material from which the grid is made. * @return StrColumn */ public StrColumn getGridMaterial() { return delegate.getColumn("grid_material", DelegatingStrColumn::new); } /** * The value of the mesh size (divisions per inch) of the em grid. * @return IntColumn */ public IntColumn getGridMeshSize() { return delegate.getColumn("grid_mesh_size", DelegatingIntColumn::new); } /** * A description of the grid type. * @return StrColumn */ public StrColumn getGridType() { return delegate.getColumn("grid_type", DelegatingStrColumn::new); } /** * A description of the grid plus support film pretreatment. * @return StrColumn */ public StrColumn getPretreatment() { return delegate.getColumn("pretreatment", DelegatingStrColumn::new); } /** * Any additional details concerning the sample support. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } /** * This data item is a pointer to _em_sample_preparation.id in the EM_SPECIMEN category. * @return StrColumn */ public StrColumn getSpecimenId() { return delegate.getColumn("specimen_id", DelegatingStrColumn::new); } /** * This data item is a pointer to _citation.id * in the CITATION category. * @return StrColumn */ public StrColumn getCitationId() { return delegate.getColumn("citation_id", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/EmShadowing.java000066400000000000000000000042451476632315300306740ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items related to shadowing of an EM specimen */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class EmShadowing extends DelegatingCategory { public EmShadowing(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "angle": return getAngle(); case "details": return getDetails(); case "id": return getId(); case "material": return getMaterial(); case "specimen_id": return getSpecimenId(); case "thickness": return getThickness(); default: return new DelegatingColumn(column); } } /** * The shadowing angle (degrees) * @return FloatColumn */ public FloatColumn getAngle() { return delegate.getColumn("angle", DelegatingFloatColumn::new); } /** * Additional details about specimen shadowing * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } /** * PRIMARY KEY * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * The chemical, compound or material used for shadowing * @return StrColumn */ public StrColumn getMaterial() { return delegate.getColumn("material", DelegatingStrColumn::new); } /** * Foreign key relationship to the EM SPECIMEN category * @return StrColumn */ public StrColumn getSpecimenId() { return delegate.getColumn("specimen_id", DelegatingStrColumn::new); } /** * Thickness of the deposited shadow coat, in angstroms. * @return FloatColumn */ public FloatColumn getThickness() { return delegate.getColumn("thickness", DelegatingFloatColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/EmSingleParticleEntity.java000066400000000000000000000040611476632315300330470ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the EM_SINGLE_PARTICLE_ENTITY category provide * the details of the symmetry for a single particle entity type. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class EmSingleParticleEntity extends DelegatingCategory { public EmSingleParticleEntity(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "entry_id": return getEntryId(); case "id": return getId(); case "symmetry_type": return getSymmetryType(); case "image_processing_id": return getImageProcessingId(); case "point_symmetry": return getPointSymmetry(); default: return new DelegatingColumn(column); } } /** * This data item is a pointer to _entry.id in the ENTRY category. * @return StrColumn */ public StrColumn getEntryId() { return delegate.getColumn("entry_id", DelegatingStrColumn::new); } /** * PRIMARY KEY * @return IntColumn */ public IntColumn getId() { return delegate.getColumn("id", DelegatingIntColumn::new); } /** * The single particle symmetry type. * @return StrColumn */ public StrColumn getSymmetryType() { return delegate.getColumn("symmetry_type", DelegatingStrColumn::new); } /** * pointer to _em_image_processing.id. * @return StrColumn */ public StrColumn getImageProcessingId() { return delegate.getColumn("image_processing_id", DelegatingStrColumn::new); } /** * Point symmetry symbol, either Cn, Dn, T, O, or I * @return StrColumn */ public StrColumn getPointSymmetry() { return delegate.getColumn("point_symmetry", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/EmSoftware.java000066400000000000000000000057651476632315300305530ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Description of the software that was used for data collection, data processing, * data analysis, structure calculations and refinement. The description should * include the name of the software, the author of the software and the version used. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class EmSoftware extends DelegatingCategory { public EmSoftware(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "category": return getCategory(); case "details": return getDetails(); case "id": return getId(); case "image_processing_id": return getImageProcessingId(); case "fitting_id": return getFittingId(); case "imaging_id": return getImagingId(); case "name": return getName(); case "version": return getVersion(); default: return new DelegatingColumn(column); } } /** * The purpose of the software. * @return StrColumn */ public StrColumn getCategory() { return delegate.getColumn("category", DelegatingStrColumn::new); } /** * Details about the software used. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } /** * PRIMARY KEY * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * pointer to _em_image_processing.id in the EM_IMAGE_PROCESSING category. * @return StrColumn */ public StrColumn getImageProcessingId() { return delegate.getColumn("image_processing_id", DelegatingStrColumn::new); } /** * pointer to _em_3d_fitting.id in the EM_3D_FITTING category. * @return StrColumn */ public StrColumn getFittingId() { return delegate.getColumn("fitting_id", DelegatingStrColumn::new); } /** * pointer to _em_imaging.id in the EM_IMAGING category. * @return StrColumn */ public StrColumn getImagingId() { return delegate.getColumn("imaging_id", DelegatingStrColumn::new); } /** * The name of the software package used, e.g., RELION. Depositors are strongly * encouraged to provide a value in this field. * @return StrColumn */ public StrColumn getName() { return delegate.getColumn("name", DelegatingStrColumn::new); } /** * The version of the software. * @return StrColumn */ public StrColumn getVersion() { return delegate.getColumn("version", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/EmSpecimen.java000066400000000000000000000060421476632315300305110ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the EMD_SPECIMEN category record details * about specimens prepared for imaging by electron microscopy. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class EmSpecimen extends DelegatingCategory { public EmSpecimen(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "concentration": return getConcentration(); case "details": return getDetails(); case "embedding_applied": return getEmbeddingApplied(); case "experiment_id": return getExperimentId(); case "id": return getId(); case "shadowing_applied": return getShadowingApplied(); case "staining_applied": return getStainingApplied(); case "vitrification_applied": return getVitrificationApplied(); default: return new DelegatingColumn(column); } } /** * The concentration (in milligrams per milliliter, mg/ml) * of the complex in the sample. * @return FloatColumn */ public FloatColumn getConcentration() { return delegate.getColumn("concentration", DelegatingFloatColumn::new); } /** * A description of any additional details of the specimen preparation. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } /** * 'YES' indicates that the specimen has been embedded. * @return StrColumn */ public StrColumn getEmbeddingApplied() { return delegate.getColumn("embedding_applied", DelegatingStrColumn::new); } /** * Pointer to _em_experiment.id. * @return StrColumn */ public StrColumn getExperimentId() { return delegate.getColumn("experiment_id", DelegatingStrColumn::new); } /** * PRIMARY KEY * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * 'YES' indicates that the specimen has been shadowed. * @return StrColumn */ public StrColumn getShadowingApplied() { return delegate.getColumn("shadowing_applied", DelegatingStrColumn::new); } /** * 'YES' indicates that the specimen has been stained. * @return StrColumn */ public StrColumn getStainingApplied() { return delegate.getColumn("staining_applied", DelegatingStrColumn::new); } /** * 'YES' indicates that the specimen was vitrified by cryopreservation. * @return StrColumn */ public StrColumn getVitrificationApplied() { return delegate.getColumn("vitrification_applied", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/EmStaining.java000066400000000000000000000034571476632315300305310ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Staining category */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class EmStaining extends DelegatingCategory { public EmStaining(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "details": return getDetails(); case "id": return getId(); case "material": return getMaterial(); case "specimen_id": return getSpecimenId(); case "type": return getType(); default: return new DelegatingColumn(column); } } /** * Staining procedure used in the specimen preparation. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } /** * PRIMARY KEY * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * The staining material. * @return StrColumn */ public StrColumn getMaterial() { return delegate.getColumn("material", DelegatingStrColumn::new); } /** * Foreign key relationship to the EM SPECIMEN category * @return StrColumn */ public StrColumn getSpecimenId() { return delegate.getColumn("specimen_id", DelegatingStrColumn::new); } /** * type of staining * @return StrColumn */ public StrColumn getType() { return delegate.getColumn("type", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/EmStartModel.java000066400000000000000000000112341476632315300310230ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * The startup model employed to begin refinement of the parameters for * a 3DEM reconstruction */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class EmStartModel extends DelegatingCategory { public EmStartModel(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "details": return getDetails(); case "emdb_id": return getEmdbId(); case "id": return getId(); case "image_processing_id": return getImageProcessingId(); case "insilico_model": return getInsilicoModel(); case "orthogonal_tilt_angle1": return getOrthogonalTiltAngle1(); case "orthogonal_tilt_angle2": return getOrthogonalTiltAngle2(); case "orthogonal_tilt_num_images": return getOrthogonalTiltNumImages(); case "other": return getOther(); case "pdb_id": return getPdbId(); case "random_conical_tilt_angle": return getRandomConicalTiltAngle(); case "random_conical_tilt_num_images": return getRandomConicalTiltNumImages(); case "type": return getType(); default: return new DelegatingColumn(column); } } /** * Any additional details about generating the startup model * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } /** * EMDB id of the map used as the startup model * @return StrColumn */ public StrColumn getEmdbId() { return delegate.getColumn("emdb_id", DelegatingStrColumn::new); } /** * PRIMARY KEY * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * Foreign key to the EM_IMAGE_PROCESSING category * @return StrColumn */ public StrColumn getImageProcessingId() { return delegate.getColumn("image_processing_id", DelegatingStrColumn::new); } /** * Description of the "in silico" model used to generate the startup model * @return StrColumn */ public StrColumn getInsilicoModel() { return delegate.getColumn("insilico_model", DelegatingStrColumn::new); } /** * Tilt angle for the 1st image set of the orthogonal tilt pairs * @return FloatColumn */ public FloatColumn getOrthogonalTiltAngle1() { return delegate.getColumn("orthogonal_tilt_angle1", DelegatingFloatColumn::new); } /** * Tilt angle for the 2nd image set of the orthogonal tilt pairs * @return FloatColumn */ public FloatColumn getOrthogonalTiltAngle2() { return delegate.getColumn("orthogonal_tilt_angle2", DelegatingFloatColumn::new); } /** * number of images used to generate the orthogonal tilt startup model * @return IntColumn */ public IntColumn getOrthogonalTiltNumImages() { return delegate.getColumn("orthogonal_tilt_num_images", DelegatingIntColumn::new); } /** * Description of other method/source used to generate the startup model * @return StrColumn */ public StrColumn getOther() { return delegate.getColumn("other", DelegatingStrColumn::new); } /** * PDB id of the model coordinates used to generate the startup model * @return StrColumn */ public StrColumn getPdbId() { return delegate.getColumn("pdb_id", DelegatingStrColumn::new); } /** * Angular difference between the conical tilt images used to generate the startup model * @return FloatColumn */ public FloatColumn getRandomConicalTiltAngle() { return delegate.getColumn("random_conical_tilt_angle", DelegatingFloatColumn::new); } /** * number of images used to generate the random conical tilt startup model * @return IntColumn */ public IntColumn getRandomConicalTiltNumImages() { return delegate.getColumn("random_conical_tilt_num_images", DelegatingIntColumn::new); } /** * Type of startup model (map density) used to initiate the reconstruction * @return StrColumn */ public StrColumn getType() { return delegate.getColumn("type", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/EmStructureFactors.java000066400000000000000000000032451476632315300322720ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Listing of all structure factor files associated with the EM entry */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class EmStructureFactors extends DelegatingCategory { public EmStructureFactors(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "details": return getDetails(); case "experiment_id": return getExperimentId(); case "file": return getFile(); case "id": return getId(); default: return new DelegatingColumn(column); } } /** * Details about the structure factor file. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } /** * This data item is a pointer to the EM EXPERIMENT category. * @return StrColumn */ public StrColumn getExperimentId() { return delegate.getColumn("experiment_id", DelegatingStrColumn::new); } /** * The name of the structure factor file associated with the map entry * @return StrColumn */ public StrColumn getFile() { return delegate.getColumn("file", DelegatingStrColumn::new); } /** * PRIMARY KEY * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } }EmStructureFactorsDepositorInfo.java000066400000000000000000000034411476632315300347160ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mmpackage org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Structure factor files associated with the EM entry */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class EmStructureFactorsDepositorInfo extends DelegatingCategory { public EmStructureFactorsDepositorInfo(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "experiment_id": return getExperimentId(); case "upload_file_name": return getUploadFileName(); case "details": return getDetails(); default: return new DelegatingColumn(column); } } /** * This data item is the unique identifier for the structure factor file. * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * This data item is an optional pointer to the EM_EXPERIMENT category. * @return StrColumn */ public StrColumn getExperimentId() { return delegate.getColumn("experiment_id", DelegatingStrColumn::new); } /** * The name of the structure factor file associated with the map entry * @return StrColumn */ public StrColumn getUploadFileName() { return delegate.getColumn("upload_file_name", DelegatingStrColumn::new); } /** * Details about the structure factor file. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/EmSupersede.java000066400000000000000000000030361476632315300307050ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * List of newer entries that replace this entry. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class EmSupersede extends DelegatingCategory { public EmSupersede(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "date": return getDate(); case "details": return getDetails(); case "entry": return getEntry(); case "id": return getId(); default: return new DelegatingColumn(column); } } /** * Dated when the entry made supersede the other entry * @return StrColumn */ public StrColumn getDate() { return delegate.getColumn("date", DelegatingStrColumn::new); } /** * Details * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } /** * Newer entry that replaces this entry * @return StrColumn */ public StrColumn getEntry() { return delegate.getColumn("entry", DelegatingStrColumn::new); } /** * PRIMARY KEY * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/EmSupportFilm.java000066400000000000000000000036501476632315300312340ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items to describe films supporting the specimen */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class EmSupportFilm extends DelegatingCategory { public EmSupportFilm(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "material": return getMaterial(); case "sample_support_id": return getSampleSupportId(); case "thickness": return getThickness(); case "topology": return getTopology(); default: return new DelegatingColumn(column); } } /** * PRIMARY KEY * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * The support material covering the em grid. * @return StrColumn */ public StrColumn getMaterial() { return delegate.getColumn("material", DelegatingStrColumn::new); } /** * Pointer to EM SAMPLE SUPPORT * @return StrColumn */ public StrColumn getSampleSupportId() { return delegate.getColumn("sample_support_id", DelegatingStrColumn::new); } /** * Thickness of the support film, in angstroms * @return FloatColumn */ public FloatColumn getThickness() { return delegate.getColumn("thickness", DelegatingFloatColumn::new); } /** * The topology of the material from which the grid is made. * @return StrColumn */ public StrColumn getTopology() { return delegate.getColumn("topology", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/EmTomography.java000066400000000000000000000070241476632315300311000ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Microscopy parameters only relevant for tomography */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class EmTomography extends DelegatingCategory { public EmTomography(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "axis1_angle_increment": return getAxis1AngleIncrement(); case "axis1_max_angle": return getAxis1MaxAngle(); case "axis1_min_angle": return getAxis1MinAngle(); case "axis2_angle_increment": return getAxis2AngleIncrement(); case "axis2_max_angle": return getAxis2MaxAngle(); case "axis2_min_angle": return getAxis2MinAngle(); case "dual_tilt_axis_rotation": return getDualTiltAxisRotation(); case "id": return getId(); case "imaging_id": return getImagingId(); default: return new DelegatingColumn(column); } } /** * The angle increment of specimen tilting to obtain the * recorded images (axis 1). * @return FloatColumn */ public FloatColumn getAxis1AngleIncrement() { return delegate.getColumn("axis1_angle_increment", DelegatingFloatColumn::new); } /** * The maximum angle at which the specimen was tilted to obtain * recorded images (axis 1). * @return FloatColumn */ public FloatColumn getAxis1MaxAngle() { return delegate.getColumn("axis1_max_angle", DelegatingFloatColumn::new); } /** * The minimum angle at which the specimen was tilted to obtain * recorded images (axis 1). * @return FloatColumn */ public FloatColumn getAxis1MinAngle() { return delegate.getColumn("axis1_min_angle", DelegatingFloatColumn::new); } /** * The angle increment of specimen tilting to obtain the * recorded images (axis 2). * @return FloatColumn */ public FloatColumn getAxis2AngleIncrement() { return delegate.getColumn("axis2_angle_increment", DelegatingFloatColumn::new); } /** * The maximum angle at which the specimen was tilted to obtain * recorded images (axis 2). * @return FloatColumn */ public FloatColumn getAxis2MaxAngle() { return delegate.getColumn("axis2_max_angle", DelegatingFloatColumn::new); } /** * The minimum angle at which the specimen was tilted to obtain * recorded images (axis 2). * @return FloatColumn */ public FloatColumn getAxis2MinAngle() { return delegate.getColumn("axis2_min_angle", DelegatingFloatColumn::new); } /** * Angular difference between axis1 and axis2 in degrees * @return FloatColumn */ public FloatColumn getDualTiltAxisRotation() { return delegate.getColumn("dual_tilt_axis_rotation", DelegatingFloatColumn::new); } /** * PRIMARY KEY * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * Foreign key to the EM IMAGING category * @return StrColumn */ public StrColumn getImagingId() { return delegate.getColumn("imaging_id", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/EmTomographySpecimen.java000066400000000000000000000052621476632315300325660ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Description specimen preparation for imaging using tomography. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class EmTomographySpecimen extends DelegatingCategory { public EmTomographySpecimen(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "cryo_protectant": return getCryoProtectant(); case "details": return getDetails(); case "fiducial_markers": return getFiducialMarkers(); case "high_pressure_freezing": return getHighPressureFreezing(); case "id": return getId(); case "sectioning": return getSectioning(); case "specimen_id": return getSpecimenId(); default: return new DelegatingColumn(column); } } /** * The type of cryo-protectant used during specimen preparation. * @return StrColumn */ public StrColumn getCryoProtectant() { return delegate.getColumn("cryo_protectant", DelegatingStrColumn::new); } /** * Any additional details about specimen preparation. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } /** * 'YES' indicates that fiducial markers were used in the specimen preparation * @return StrColumn */ public StrColumn getFiducialMarkers() { return delegate.getColumn("fiducial_markers", DelegatingStrColumn::new); } /** * 'YES' indicates that high pressure freezing was used in the specimen preparation * @return StrColumn */ public StrColumn getHighPressureFreezing() { return delegate.getColumn("high_pressure_freezing", DelegatingStrColumn::new); } /** * PRIMARY KEY * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * The type of sectioning performed during specimen preparation. * @return StrColumn */ public StrColumn getSectioning() { return delegate.getColumn("sectioning", DelegatingStrColumn::new); } /** * Foreign key relationship to the EM SPECIMEN category * @return StrColumn */ public StrColumn getSpecimenId() { return delegate.getColumn("specimen_id", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/EmUltramicrotomy.java000066400000000000000000000045021476632315300317770ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Description of sectioning by ultramicrotomy */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class EmUltramicrotomy extends DelegatingCategory { public EmUltramicrotomy(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "details": return getDetails(); case "em_tomography_specimen_id": return getEmTomographySpecimenId(); case "final_thickness": return getFinalThickness(); case "id": return getId(); case "instrument": return getInstrument(); case "temperature": return getTemperature(); default: return new DelegatingColumn(column); } } /** * Additional details about the ultramicrotomy sample preparation * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } /** * Foreign key relationship to the EM TOMOGRAPHY SPECIMEN category * @return StrColumn */ public StrColumn getEmTomographySpecimenId() { return delegate.getColumn("em_tomography_specimen_id", DelegatingStrColumn::new); } /** * Final thickness of the sectioned sample, in nanometers * @return IntColumn */ public IntColumn getFinalThickness() { return delegate.getColumn("final_thickness", DelegatingIntColumn::new); } /** * PRIMARY KEY * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * Ultramicrotome instrument used for sectioning * @return StrColumn */ public StrColumn getInstrument() { return delegate.getColumn("instrument", DelegatingStrColumn::new); } /** * Temperature of the sample during microtome sectioning, in kelvins * @return IntColumn */ public IntColumn getTemperature() { return delegate.getColumn("temperature", DelegatingIntColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/EmVirusEntity.java000066400000000000000000000101641476632315300312530ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the EM_VIRUS_ENTITY category record details * of the icosahedral virus. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class EmVirusEntity extends DelegatingCategory { public EmVirusEntity(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "virus_host_category": return getVirusHostCategory(); case "virus_host_species": return getVirusHostSpecies(); case "virus_host_growth_cell": return getVirusHostGrowthCell(); case "virus_type": return getVirusType(); case "virus_isolate": return getVirusIsolate(); case "ictvdb_id": return getIctvdbId(); case "entity_assembly_id": return getEntityAssemblyId(); case "enveloped": return getEnveloped(); case "empty": return getEmpty(); case "details": return getDetails(); default: return new DelegatingColumn(column); } } /** * PRIMARY KEY * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * The host category description for the virus. * @return StrColumn */ public StrColumn getVirusHostCategory() { return delegate.getColumn("virus_host_category", DelegatingStrColumn::new); } /** * The host species from which the virus was isolated. * @return StrColumn */ public StrColumn getVirusHostSpecies() { return delegate.getColumn("virus_host_species", DelegatingStrColumn::new); } /** * The host cell from which the virus was isolated. * @return StrColumn */ public StrColumn getVirusHostGrowthCell() { return delegate.getColumn("virus_host_growth_cell", DelegatingStrColumn::new); } /** * The type of virus. * @return StrColumn */ public StrColumn getVirusType() { return delegate.getColumn("virus_type", DelegatingStrColumn::new); } /** * The isolate from which the virus was obtained. * @return StrColumn */ public StrColumn getVirusIsolate() { return delegate.getColumn("virus_isolate", DelegatingStrColumn::new); } /** * The International Committee on Taxonomy of Viruses * (ICTV) Taxon Identifier is the Virus Code used throughout the * ICTV database (ICTVdb). The ICTVdb id is the appropriate * identifier used by the International Committee on Taxonomy of Viruses * Resource. Reference: Virus Taxonomy, Academic Press (1999). * ISBN:0123702003. * NOTE: ICTV no longer maintains ids; maintained for legacy only. * @return StrColumn */ public StrColumn getIctvdbId() { return delegate.getColumn("ictvdb_id", DelegatingStrColumn::new); } /** * This data item is a pointer to _em_virus_entity.id in the * ENTITY_ASSEMBLY category. * @return StrColumn */ public StrColumn getEntityAssemblyId() { return delegate.getColumn("entity_assembly_id", DelegatingStrColumn::new); } /** * Flag to indicate if the virus is enveloped or not. * @return StrColumn */ public StrColumn getEnveloped() { return delegate.getColumn("enveloped", DelegatingStrColumn::new); } /** * Flag to indicate if the virus is empty or not. * @return StrColumn */ public StrColumn getEmpty() { return delegate.getColumn("empty", DelegatingStrColumn::new); } /** * Additional details about this virus entity * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/EmVirusNaturalHost.java000066400000000000000000000037651476632315300322540ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in this category record details of a virus entity. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class EmVirusNaturalHost extends DelegatingCategory { public EmVirusNaturalHost(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "entity_assembly_id": return getEntityAssemblyId(); case "id": return getId(); case "ncbi_tax_id": return getNcbiTaxId(); case "organism": return getOrganism(); case "strain": return getStrain(); default: return new DelegatingColumn(column); } } /** * Pointer to _em_entity_assembly.id. * @return StrColumn */ public StrColumn getEntityAssemblyId() { return delegate.getColumn("entity_assembly_id", DelegatingStrColumn::new); } /** * PRIMARY KEY * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * The NCBI taxonomy id for the natural host organism of the virus * @return IntColumn */ public IntColumn getNcbiTaxId() { return delegate.getColumn("ncbi_tax_id", DelegatingIntColumn::new); } /** * The host organism from which the virus was isolated. * @return StrColumn */ public StrColumn getOrganism() { return delegate.getColumn("organism", DelegatingStrColumn::new); } /** * The strain of the host organism from which the virus was * obtained, if relevant. * @return StrColumn */ public StrColumn getStrain() { return delegate.getColumn("strain", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/EmVirusShell.java000066400000000000000000000044511476632315300310500ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the EMD_VIRUS_SHELL category record details * of the viral shell number, shell diameter, and icosahedral triangulation number. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class EmVirusShell extends DelegatingCategory { public EmVirusShell(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "diameter": return getDiameter(); case "entity_assembly_id": return getEntityAssemblyId(); case "id": return getId(); case "name": return getName(); case "triangulation": return getTriangulation(); default: return new DelegatingColumn(column); } } /** * The value of the diameter (in angstroms) for this virus shell. * @return FloatColumn */ public FloatColumn getDiameter() { return delegate.getColumn("diameter", DelegatingFloatColumn::new); } /** * The value of _em_virus_shell.entity_assembly_id is * a pointer to _em_entity_assembly.id * category. * @return StrColumn */ public StrColumn getEntityAssemblyId() { return delegate.getColumn("entity_assembly_id", DelegatingStrColumn::new); } /** * PRIMARY KEY * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * The name for this virus shell. * @return StrColumn */ public StrColumn getName() { return delegate.getColumn("name", DelegatingStrColumn::new); } /** * The triangulation number, T, describes the organization of subunits within an * icosahedron. T is defined as T= h^2 + h*k + k^2, where h and k are positive * integers that define the position of the five-fold vertex on the original * hexagonal net. * @return IntColumn */ public IntColumn getTriangulation() { return delegate.getColumn("triangulation", DelegatingIntColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/EmVirusSynthetic.java000066400000000000000000000040061476632315300317470ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in this category record details of a synthetic virus entity. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class EmVirusSynthetic extends DelegatingCategory { public EmVirusSynthetic(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "entity_assembly_id": return getEntityAssemblyId(); case "id": return getId(); case "organism": return getOrganism(); case "ncbi_tax_id": return getNcbiTaxId(); case "strain": return getStrain(); default: return new DelegatingColumn(column); } } /** * Pointer to _em_entity_assembly.id. * @return StrColumn */ public StrColumn getEntityAssemblyId() { return delegate.getColumn("entity_assembly_id", DelegatingStrColumn::new); } /** * PRIMARY KEY * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * The host organism from which the virus was isolated. * @return StrColumn */ public StrColumn getOrganism() { return delegate.getColumn("organism", DelegatingStrColumn::new); } /** * The NCBI taxonomy ID of the host species from which the virus was isolated * @return IntColumn */ public IntColumn getNcbiTaxId() { return delegate.getColumn("ncbi_tax_id", DelegatingIntColumn::new); } /** * The strain of the host organism from which the virus was * obtained, if relevant. * @return StrColumn */ public StrColumn getStrain() { return delegate.getColumn("strain", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/EmVitrification.java000066400000000000000000000112341476632315300315570ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the EM_VITRIFICATION category * record details about the method and cryogen used in * rapid freezing of the sample on the grid prior to its * insertion in the electron microscope */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class EmVitrification extends DelegatingCategory { public EmVitrification(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "entry_id": return getEntryId(); case "id": return getId(); case "sample_preparation_id": return getSamplePreparationId(); case "specimen_id": return getSpecimenId(); case "cryogen_name": return getCryogenName(); case "humidity": return getHumidity(); case "temp": return getTemp(); case "chamber_temperature": return getChamberTemperature(); case "instrument": return getInstrument(); case "method": return getMethod(); case "time_resolved_state": return getTimeResolvedState(); case "citation_id": return getCitationId(); case "details": return getDetails(); default: return new DelegatingColumn(column); } } /** * This data item is a pointer to _entry.id in the ENTRY category. * @return StrColumn */ public StrColumn getEntryId() { return delegate.getColumn("entry_id", DelegatingStrColumn::new); } /** * PRIMARY KEY * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * This data item is a pointer to _em_sample_preparation.id in the * EM_SAMPLE_PREPARATION category. * @return StrColumn */ public StrColumn getSamplePreparationId() { return delegate.getColumn("sample_preparation_id", DelegatingStrColumn::new); } /** * This data item is a pointer to _em_specimen.id * @return StrColumn */ public StrColumn getSpecimenId() { return delegate.getColumn("specimen_id", DelegatingStrColumn::new); } /** * This is the name of the cryogen. * @return StrColumn */ public StrColumn getCryogenName() { return delegate.getColumn("cryogen_name", DelegatingStrColumn::new); } /** * Relative humidity (%) of air surrounding the specimen just prior to * vitrification. * @return FloatColumn */ public FloatColumn getHumidity() { return delegate.getColumn("humidity", DelegatingFloatColumn::new); } /** * The vitrification temperature (in kelvin), e.g., * temperature of the plunge instrument cryogen bath. * @return FloatColumn */ public FloatColumn getTemp() { return delegate.getColumn("temp", DelegatingFloatColumn::new); } /** * The temperature (in kelvin) of the sample just prior to vitrification. * @return FloatColumn */ public FloatColumn getChamberTemperature() { return delegate.getColumn("chamber_temperature", DelegatingFloatColumn::new); } /** * The type of instrument used in the vitrification process. * @return StrColumn */ public StrColumn getInstrument() { return delegate.getColumn("instrument", DelegatingStrColumn::new); } /** * The procedure for vitrification. * @return StrColumn */ public StrColumn getMethod() { return delegate.getColumn("method", DelegatingStrColumn::new); } /** * The length of time after an event effecting the sample that * vitrification was induced and a description of the event. * @return StrColumn */ public StrColumn getTimeResolvedState() { return delegate.getColumn("time_resolved_state", DelegatingStrColumn::new); } /** * This data item is a pointer to _citation.id in the * CITATION category. * @return StrColumn */ public StrColumn getCitationId() { return delegate.getColumn("citation_id", DelegatingStrColumn::new); } /** * Any additional details relating to vitrification. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/EmVolumeSelection.java000066400000000000000000000052061476632315300320640ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Volume selection in image processing */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class EmVolumeSelection extends DelegatingCategory { public EmVolumeSelection(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "details": return getDetails(); case "id": return getId(); case "image_processing_id": return getImageProcessingId(); case "method": return getMethod(); case "num_tomograms": return getNumTomograms(); case "num_volumes_extracted": return getNumVolumesExtracted(); case "reference_model": return getReferenceModel(); default: return new DelegatingColumn(column); } } /** * Any additional details used for selecting volumes. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } /** * PRIMARY KEY * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * The value of _em_volume_selection.image_processing_id points to * the EM_IMAGE_PROCESSING category. * @return StrColumn */ public StrColumn getImageProcessingId() { return delegate.getColumn("image_processing_id", DelegatingStrColumn::new); } /** * The method used for selecting volumes. * @return StrColumn */ public StrColumn getMethod() { return delegate.getColumn("method", DelegatingStrColumn::new); } /** * The number of tomograms used in the extraction/selection * @return IntColumn */ public IntColumn getNumTomograms() { return delegate.getColumn("num_tomograms", DelegatingIntColumn::new); } /** * The number of volumes selected from the projection set of images. * @return IntColumn */ public IntColumn getNumVolumesExtracted() { return delegate.getColumn("num_volumes_extracted", DelegatingIntColumn::new); } /** * Description of reference model used for volume selection * @return StrColumn */ public StrColumn getReferenceModel() { return delegate.getColumn("reference_model", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/Entity.java000066400000000000000000000175751476632315300277550ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the ENTITY category record details (such as * chemical composition, name and source) about the molecular * entities that are present in the crystallographic structure. * * Items in the various ENTITY subcategories provide a full * chemical description of these molecular entities. * * Entities are of three types: polymer, non-polymer and water. * Note that the water category includes only water; ordered * solvent such as sulfate ion or acetone would be described as * individual non-polymer entities. * * The ENTITY category is specific to macromolecular CIF * applications and replaces the function of the CHEMICAL category * in the CIF core. * * It is important to remember that the ENTITY data are not the * result of the crystallographic experiment; those results are * represented by the ATOM_SITE data items. ENTITY data items * describe the chemistry of the molecules under investigation * and can most usefully be thought of as the ideal groups to which * the structure is restrained or constrained during refinement. * * It is also important to remember that entities do not correspond * directly to the enumeration of the contents of the asymmetric * unit. Entities are described only once, even in those structures * that contain multiple observations of an entity. The * STRUCT_ASYM data items, which reference the entity list, * describe and label the contents of the asymmetric unit. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class Entity extends DelegatingCategory { public Entity(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "details": return getDetails(); case "formula_weight": return getFormulaWeight(); case "id": return getId(); case "src_method": return getSrcMethod(); case "type": return getType(); case "pdbx_description": return getPdbxDescription(); case "pdbx_number_of_molecules": return getPdbxNumberOfMolecules(); case "pdbx_parent_entity_id": return getPdbxParentEntityId(); case "pdbx_mutation": return getPdbxMutation(); case "pdbx_fragment": return getPdbxFragment(); case "pdbx_ec": return getPdbxEc(); case "pdbx_modification": return getPdbxModification(); case "pdbx_formula_weight_exptl": return getPdbxFormulaWeightExptl(); case "pdbx_formula_weight_exptl_method": return getPdbxFormulaWeightExptlMethod(); case "pdbx_target_id": return getPdbxTargetId(); case "pdbx_entities_per_biological_unit": return getPdbxEntitiesPerBiologicalUnit(); default: return new DelegatingColumn(column); } } /** * A description of special aspects of the entity. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } /** * Formula mass in daltons of the entity. * @return FloatColumn */ public FloatColumn getFormulaWeight() { return delegate.getColumn("formula_weight", DelegatingFloatColumn::new); } /** * The value of _entity.id must uniquely identify a record in the * ENTITY list. * * Note that this item need not be a number; it can be any unique * identifier. * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * The method by which the sample for the entity was produced. * Entities isolated directly from natural sources (tissues, soil * samples etc.) are expected to have further information in the * ENTITY_SRC_NAT category. Entities isolated from genetically * manipulated sources are expected to have further information in * the ENTITY_SRC_GEN category. * @return StrColumn */ public StrColumn getSrcMethod() { return delegate.getColumn("src_method", DelegatingStrColumn::new); } /** * Defines the type of the entity. * * Polymer entities are expected to have corresponding * ENTITY_POLY and associated entries. * * Non-polymer entities are expected to have corresponding * CHEM_COMP and associated entries. * * Water entities are not expected to have corresponding * entries in the ENTITY category. * @return StrColumn */ public StrColumn getType() { return delegate.getColumn("type", DelegatingStrColumn::new); } /** * A description of the entity. * * Corresponds to the compound name in the PDB format. * @return StrColumn */ public StrColumn getPdbxDescription() { return delegate.getColumn("pdbx_description", DelegatingStrColumn::new); } /** * A place holder for the number of molecules of the entity in * the entry. * @return IntColumn */ public IntColumn getPdbxNumberOfMolecules() { return delegate.getColumn("pdbx_number_of_molecules", DelegatingIntColumn::new); } /** * An identifier for the parent entity if this entity * is part of a complex entity. For instance a chimeric * entity may be decomposed into several independent * chemical entities where each component entity was * obtained from a different source. * @return StrColumn */ public StrColumn getPdbxParentEntityId() { return delegate.getColumn("pdbx_parent_entity_id", DelegatingStrColumn::new); } /** * Details about any entity mutation(s). * @return StrColumn */ public StrColumn getPdbxMutation() { return delegate.getColumn("pdbx_mutation", DelegatingStrColumn::new); } /** * Entity fragment description(s). * @return StrColumn */ public StrColumn getPdbxFragment() { return delegate.getColumn("pdbx_fragment", DelegatingStrColumn::new); } /** * Enzyme Commission (EC) number(s) * @return StrColumn */ public StrColumn getPdbxEc() { return delegate.getColumn("pdbx_ec", DelegatingStrColumn::new); } /** * Description(s) of any chemical or post-translational modifications * @return StrColumn */ public StrColumn getPdbxModification() { return delegate.getColumn("pdbx_modification", DelegatingStrColumn::new); } /** * Experimentally determined formula mass in daltons of the entity * @return FloatColumn */ public FloatColumn getPdbxFormulaWeightExptl() { return delegate.getColumn("pdbx_formula_weight_exptl", DelegatingFloatColumn::new); } /** * Method used to determine _entity.pdbx_formula_weight_exptl. * @return StrColumn */ public StrColumn getPdbxFormulaWeightExptlMethod() { return delegate.getColumn("pdbx_formula_weight_exptl_method", DelegatingStrColumn::new); } /** * The value of _entity.target_id points to a TARGETDB target idenitifier * from which this entity was generated. * @return StrColumn */ public StrColumn getPdbxTargetId() { return delegate.getColumn("pdbx_target_id", DelegatingStrColumn::new); } /** * Number of entity molecules in the biological assembly. * @return FloatColumn */ public FloatColumn getPdbxEntitiesPerBiologicalUnit() { return delegate.getColumn("pdbx_entities_per_biological_unit", DelegatingFloatColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/EntityKeywords.java000066400000000000000000000052321476632315300314700ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the ENTITY_KEYWORDS category specify keywords * relevant to the molecular entities. Note that this list of * keywords is separate from the list that is used for the * STRUCT_BIOL data items and is intended to provide only the * information that one would know about the molecular entity *if * one did not know its structure*. Hence polypeptides are simply * polypeptides, not cytokines or beta-alpha-barrels, and * polyribonucleic acids are simply poly-RNA, not transfer- * RNA. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class EntityKeywords extends DelegatingCategory { public EntityKeywords(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "entity_id": return getEntityId(); case "text": return getText(); case "pdbx_mutation": return getPdbxMutation(); case "pdbx_fragment": return getPdbxFragment(); case "pdbx_ec": return getPdbxEc(); case "pdbx_antibody_isotype": return getPdbxAntibodyIsotype(); default: return new DelegatingColumn(column); } } /** * This data item is a pointer to _entity.id in the ENTITY category. * @return StrColumn */ public StrColumn getEntityId() { return delegate.getColumn("entity_id", DelegatingStrColumn::new); } /** * Keywords describing this entity. * @return StrColumn */ public StrColumn getText() { return delegate.getColumn("text", DelegatingStrColumn::new); } /** * Entity mutation description(s). * @return StrColumn */ public StrColumn getPdbxMutation() { return delegate.getColumn("pdbx_mutation", DelegatingStrColumn::new); } /** * Entity fragment description(s). * @return StrColumn */ public StrColumn getPdbxFragment() { return delegate.getColumn("pdbx_fragment", DelegatingStrColumn::new); } /** * Enzyme Commission (EC) number(s) * @return StrColumn */ public StrColumn getPdbxEc() { return delegate.getColumn("pdbx_ec", DelegatingStrColumn::new); } /** * PDB placeholder. * @return StrColumn */ public StrColumn getPdbxAntibodyIsotype() { return delegate.getColumn("pdbx_antibody_isotype", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/EntityLink.java000066400000000000000000000056641476632315300305670ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the ENTITY_LINK category give details about * the links between entities. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class EntityLink extends DelegatingCategory { public EntityLink(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "link_id": return getLinkId(); case "details": return getDetails(); case "entity_id_1": return getEntityId1(); case "entity_id_2": return getEntityId2(); case "entity_seq_num_1": return getEntitySeqNum1(); case "entity_seq_num_2": return getEntitySeqNum2(); default: return new DelegatingColumn(column); } } /** * This data item is a pointer to _chem_link.id in the * CHEM_LINK category. * @return StrColumn */ public StrColumn getLinkId() { return delegate.getColumn("link_id", DelegatingStrColumn::new); } /** * A description of special aspects of a link between * chemical components in the structure. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } /** * The entity ID of the first of the two entities joined by the * link. * * This data item is a pointer to _entity.id in the ENTITY * category. * @return StrColumn */ public StrColumn getEntityId1() { return delegate.getColumn("entity_id_1", DelegatingStrColumn::new); } /** * The entity ID of the second of the two entities joined by the * link. * * This data item is a pointer to _entity.id in the ENTITY * category. * @return StrColumn */ public StrColumn getEntityId2() { return delegate.getColumn("entity_id_2", DelegatingStrColumn::new); } /** * For a polymer entity, the sequence number in the first of * the two entities containing the link. * * This data item is a pointer to _entity_poly_seq.num in the * ENTITY_POLY_SEQ category. * @return IntColumn */ public IntColumn getEntitySeqNum1() { return delegate.getColumn("entity_seq_num_1", DelegatingIntColumn::new); } /** * For a polymer entity, the sequence number in the second of * the two entities containing the link. * * This data item is a pointer to _entity_poly_seq.num in the * ENTITY_POLY_SEQ category. * @return IntColumn */ public IntColumn getEntitySeqNum2() { return delegate.getColumn("entity_seq_num_2", DelegatingIntColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/EntityNameCom.java000066400000000000000000000032571476632315300312050ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the ENTITY_NAME_COM category record the common name * or names associated with the entity. In some cases, the entity * name may not be the same as the name of the biological structure. * For example, haemoglobin alpha chain would be the entity common * name, not haemoglobin. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class EntityNameCom extends DelegatingCategory { public EntityNameCom(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "entity_id": return getEntityId(); case "name": return getName(); case "pdbx_provenance": return getPdbxProvenance(); default: return new DelegatingColumn(column); } } /** * This data item is a pointer to _entity.id in the ENTITY category. * @return StrColumn */ public StrColumn getEntityId() { return delegate.getColumn("entity_id", DelegatingStrColumn::new); } /** * A common name for the entity. * @return StrColumn */ public StrColumn getName() { return delegate.getColumn("name", DelegatingStrColumn::new); } /** * Provides the provenance of the name in the _entity_name_com.name field * @return StrColumn */ public StrColumn getPdbxProvenance() { return delegate.getColumn("pdbx_provenance", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/EntityNameSys.java000066400000000000000000000031661476632315300312440ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the ENTITY_NAME_SYS category record the systematic * name or names associated with the entity and the system that * was used to construct the systematic name. In some cases, the * entity name may not be the same as the name of the biological * structure. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class EntityNameSys extends DelegatingCategory { public EntityNameSys(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "entity_id": return getEntityId(); case "name": return getName(); case "system": return getSystem(); default: return new DelegatingColumn(column); } } /** * This data item is a pointer to _entity.id in the ENTITY category. * @return StrColumn */ public StrColumn getEntityId() { return delegate.getColumn("entity_id", DelegatingStrColumn::new); } /** * The systematic name for the entity. * @return StrColumn */ public StrColumn getName() { return delegate.getColumn("name", DelegatingStrColumn::new); } /** * The system used to generate the systematic name of the entity. * @return StrColumn */ public StrColumn getSystem() { return delegate.getColumn("system", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/EntityPoly.java000066400000000000000000000254051476632315300306100ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the ENTITY_POLY category record details about the * polymer, such as the type of the polymer, the number of * monomers and whether it has nonstandard features. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class EntityPoly extends DelegatingCategory { public EntityPoly(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "entity_id": return getEntityId(); case "nstd_chirality": return getNstdChirality(); case "nstd_linkage": return getNstdLinkage(); case "nstd_monomer": return getNstdMonomer(); case "number_of_monomers": return getNumberOfMonomers(); case "type": return getType(); case "type_details": return getTypeDetails(); case "pdbx_strand_id": return getPdbxStrandId(); case "pdbx_seq_one_letter_code": return getPdbxSeqOneLetterCode(); case "pdbx_seq_one_letter_code_can": return getPdbxSeqOneLetterCodeCan(); case "pdbx_target_identifier": return getPdbxTargetIdentifier(); case "pdbx_seq_one_letter_code_sample": return getPdbxSeqOneLetterCodeSample(); case "pdbx_explicit_linking_flag": return getPdbxExplicitLinkingFlag(); case "pdbx_sequence_evidence_code": return getPdbxSequenceEvidenceCode(); case "pdbx_build_self_reference": return getPdbxBuildSelfReference(); case "pdbx_N_terminal_seq_one_letter_code": return getPdbxNTerminalSeqOneLetterCode(); case "pdbx_C_terminal_seq_one_letter_code": return getPdbxCTerminalSeqOneLetterCode(); case "pdbx_seq_three_letter_code": return getPdbxSeqThreeLetterCode(); case "pdbx_seq_db_name": return getPdbxSeqDbName(); case "pdbx_seq_db_id": return getPdbxSeqDbId(); case "pdbx_seq_align_begin": return getPdbxSeqAlignBegin(); case "pdbx_seq_align_end": return getPdbxSeqAlignEnd(); default: return new DelegatingColumn(column); } } /** * This data item is a pointer to _entity.id in the ENTITY category. * @return StrColumn */ public StrColumn getEntityId() { return delegate.getColumn("entity_id", DelegatingStrColumn::new); } /** * A flag to indicate whether the polymer contains at least * one monomer unit with chirality different from that specified in * _entity_poly.type. * @return StrColumn */ public StrColumn getNstdChirality() { return delegate.getColumn("nstd_chirality", DelegatingStrColumn::new); } /** * A flag to indicate whether the polymer contains at least * one monomer-to-monomer link different from that implied by * _entity_poly.type. * @return StrColumn */ public StrColumn getNstdLinkage() { return delegate.getColumn("nstd_linkage", DelegatingStrColumn::new); } /** * A flag to indicate whether the polymer contains at least * one monomer that is not considered standard. * @return StrColumn */ public StrColumn getNstdMonomer() { return delegate.getColumn("nstd_monomer", DelegatingStrColumn::new); } /** * The number of monomers in the polymer. * @return IntColumn */ public IntColumn getNumberOfMonomers() { return delegate.getColumn("number_of_monomers", DelegatingIntColumn::new); } /** * The type of the polymer. * @return StrColumn */ public StrColumn getType() { return delegate.getColumn("type", DelegatingStrColumn::new); } /** * A description of special aspects of the polymer type. * @return StrColumn */ public StrColumn getTypeDetails() { return delegate.getColumn("type_details", DelegatingStrColumn::new); } /** * The PDB strand/chain id(s) corresponding to this polymer entity. * @return StrColumn */ public StrColumn getPdbxStrandId() { return delegate.getColumn("pdbx_strand_id", DelegatingStrColumn::new); } /** * Sequence of protein or nucleic acid polymer in standard one-letter * codes of amino acids or nucleotides. Non-standard amino * acids/nucleotides are represented by their Chemical * Component Dictionary (CCD) codes in * parenthesis. Deoxynucleotides are represented by the * specially-assigned 2-letter CCD codes in parenthesis, * with 'D' prefix added to their ribonucleotide * counterparts. For hybrid polymer, each residue is * represented by the code of its individual type. A * cyclic polymer is represented in linear sequence from * the chosen start to end. * * A for Alanine or Adenosine-5'-monophosphate * C for Cysteine or Cytidine-5'-monophosphate * D for Aspartic acid * E for Glutamic acid * F for Phenylalanine * G for Glycine or Guanosine-5'-monophosphate * H for Histidine * I for Isoleucine or Inosinic Acid * L for Leucine * K for Lysine * M for Methionine * N for Asparagine or Unknown ribonucleotide * O for Pyrrolysine * P for Proline * Q for Glutamine * R for Arginine * S for Serine * T for Threonine * U for Selenocysteine or Uridine-5'-monophosphate * V for Valine * W for Tryptophan * Y for Tyrosine * (DA) for 2'-deoxyadenosine-5'-monophosphate * (DC) for 2'-deoxycytidine-5'-monophosphate * (DG) for 2'-deoxyguanosine-5'-monophosphate * (DT) for Thymidine-5'-monophosphate * (MSE) for Selenomethionine * (SEP) for Phosphoserine * (TPO) for Phosphothreonine * (PTR) for Phosphotyrosine * (PCA) for Pyroglutamic acid * (UNK) for Unknown amino acid * (ACE) for Acetylation cap * (NH2) for Amidation cap * @return StrColumn */ public StrColumn getPdbxSeqOneLetterCode() { return delegate.getColumn("pdbx_seq_one_letter_code", DelegatingStrColumn::new); } /** * Canonical sequence of protein or nucleic acid polymer in standard * one-letter codes of amino acids or nucleotides, * corresponding to the sequence in * _entity_poly.pdbx_seq_one_letter_code. Non-standard * amino acids/nucleotides are represented by the codes of * their parents if parent is specified in * _chem_comp.mon_nstd_parent_comp_id, or by letter 'X' if * parent is not specified. Deoxynucleotides are * represented by their canonical one-letter codes of A, * C, G, or T. * * For modifications with several parent amino acids, * all corresponding parent amino acid codes will be listed * (ex. chromophores). * @return StrColumn */ public StrColumn getPdbxSeqOneLetterCodeCan() { return delegate.getColumn("pdbx_seq_one_letter_code_can", DelegatingStrColumn::new); } /** * For Structural Genomics entries, the sequence's target identifier registered at the TargetTrack database. * @return StrColumn */ public StrColumn getPdbxTargetIdentifier() { return delegate.getColumn("pdbx_target_identifier", DelegatingStrColumn::new); } /** * For cases in which the sample and model sequence differ this item contains * the sample chemical sequence expressed as string of one-letter amino acid codes. * * Modified may be include as 'X' or with their 3-letter codes in parentheses. * @return StrColumn */ public StrColumn getPdbxSeqOneLetterCodeSample() { return delegate.getColumn("pdbx_seq_one_letter_code_sample", DelegatingStrColumn::new); } /** * A flag to indicate that linking data is explicitly provided for this polymer * in the PDBX_ENTITY_POLY_COMP_LINK_LIST category * @return StrColumn */ public StrColumn getPdbxExplicitLinkingFlag() { return delegate.getColumn("pdbx_explicit_linking_flag", DelegatingStrColumn::new); } /** * Evidence for the assignment of the polymer sequence. * @return StrColumn */ public StrColumn getPdbxSequenceEvidenceCode() { return delegate.getColumn("pdbx_sequence_evidence_code", DelegatingStrColumn::new); } /** * A code to indicate that this sequence should be assigned * a PDB sequence reference. * @return StrColumn */ public StrColumn getPdbxBuildSelfReference() { return delegate.getColumn("pdbx_build_self_reference", DelegatingStrColumn::new); } /** * N-terminal cloning artifacts and/or HIS tag. * @return StrColumn */ public StrColumn getPdbxNTerminalSeqOneLetterCode() { return delegate.getColumn("pdbx_N_terminal_seq_one_letter_code", DelegatingStrColumn::new); } /** * C-terminal cloning artifacts and/or HIS tag. * @return StrColumn */ public StrColumn getPdbxCTerminalSeqOneLetterCode() { return delegate.getColumn("pdbx_C_terminal_seq_one_letter_code", DelegatingStrColumn::new); } /** * Chemical sequence expressed as string of three-letter * amino acid codes. * @return StrColumn */ public StrColumn getPdbxSeqThreeLetterCode() { return delegate.getColumn("pdbx_seq_three_letter_code", DelegatingStrColumn::new); } /** * The name of the sequence data base containing a database entry * for this sequence. * @return StrColumn */ public StrColumn getPdbxSeqDbName() { return delegate.getColumn("pdbx_seq_db_name", DelegatingStrColumn::new); } /** * The identifier for this sequence in the sequence data base. * @return StrColumn */ public StrColumn getPdbxSeqDbId() { return delegate.getColumn("pdbx_seq_db_id", DelegatingStrColumn::new); } /** * The sequence position in the database sequence at which the * alignment with your sequence begins. * @return IntColumn */ public IntColumn getPdbxSeqAlignBegin() { return delegate.getColumn("pdbx_seq_align_begin", DelegatingIntColumn::new); } /** * The sequence position in the database sequence at which the * alignment with your sequence ends. * @return IntColumn */ public IntColumn getPdbxSeqAlignEnd() { return delegate.getColumn("pdbx_seq_align_end", DelegatingIntColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/EntityPolySeq.java000066400000000000000000000043201476632315300312520ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the ENTITY_POLY_SEQ category specify the sequence * of monomers in a polymer. Allowance is made for the possibility * of microheterogeneity in a sample by allowing a given sequence * number to be correlated with more than one monomer ID. The * corresponding ATOM_SITE entries should reflect this * heterogeneity. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class EntityPolySeq extends DelegatingCategory { public EntityPolySeq(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "entity_id": return getEntityId(); case "hetero": return getHetero(); case "mon_id": return getMonId(); case "num": return getNum(); default: return new DelegatingColumn(column); } } /** * This data item is a pointer to _entity.id in the ENTITY category. * @return StrColumn */ public StrColumn getEntityId() { return delegate.getColumn("entity_id", DelegatingStrColumn::new); } /** * A flag to indicate whether this monomer in the polymer is * heterogeneous in sequence. * @return StrColumn */ public StrColumn getHetero() { return delegate.getColumn("hetero", DelegatingStrColumn::new); } /** * This data item is a pointer to _chem_comp.id in the CHEM_COMP * category. * @return StrColumn */ public StrColumn getMonId() { return delegate.getColumn("mon_id", DelegatingStrColumn::new); } /** * The value of _entity_poly_seq.num must uniquely and sequentially * identify a record in the ENTITY_POLY_SEQ list. * * Note that this item must be a number and that the sequence * numbers must progress in increasing numerical order. * @return IntColumn */ public IntColumn getNum() { return delegate.getColumn("num", DelegatingIntColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/EntitySrcGen.java000066400000000000000000000550401476632315300310440ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the ENTITY_SRC_GEN category record details of * the source from which the entity was obtained in cases * where the source was genetically manipulated. The * following are treated separately: items pertaining to the tissue * from which the gene was obtained, items pertaining to the host * organism for gene expression and items pertaining to the actual * producing organism (plasmid). */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class EntitySrcGen extends DelegatingCategory { public EntitySrcGen(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "entity_id": return getEntityId(); case "gene_src_common_name": return getGeneSrcCommonName(); case "gene_src_details": return getGeneSrcDetails(); case "gene_src_genus": return getGeneSrcGenus(); case "gene_src_species": return getGeneSrcSpecies(); case "gene_src_strain": return getGeneSrcStrain(); case "gene_src_tissue": return getGeneSrcTissue(); case "gene_src_tissue_fraction": return getGeneSrcTissueFraction(); case "host_org_genus": return getHostOrgGenus(); case "host_org_species": return getHostOrgSpecies(); case "pdbx_gene_src_fragment": return getPdbxGeneSrcFragment(); case "pdbx_gene_src_gene": return getPdbxGeneSrcGene(); case "pdbx_gene_src_scientific_name": return getPdbxGeneSrcScientificName(); case "pdbx_gene_src_variant": return getPdbxGeneSrcVariant(); case "pdbx_gene_src_cell_line": return getPdbxGeneSrcCellLine(); case "pdbx_gene_src_atcc": return getPdbxGeneSrcAtcc(); case "pdbx_gene_src_organ": return getPdbxGeneSrcOrgan(); case "pdbx_gene_src_organelle": return getPdbxGeneSrcOrganelle(); case "pdbx_gene_src_plasmid": return getPdbxGeneSrcPlasmid(); case "pdbx_gene_src_plasmid_name": return getPdbxGeneSrcPlasmidName(); case "pdbx_gene_src_cell": return getPdbxGeneSrcCell(); case "pdbx_gene_src_cellular_location": return getPdbxGeneSrcCellularLocation(); case "pdbx_host_org_gene": return getPdbxHostOrgGene(); case "pdbx_host_org_organ": return getPdbxHostOrgOrgan(); case "pdbx_host_org_organelle": return getPdbxHostOrgOrganelle(); case "pdbx_host_org_cellular_location": return getPdbxHostOrgCellularLocation(); case "pdbx_host_org_strain": return getPdbxHostOrgStrain(); case "pdbx_host_org_tissue_fraction": return getPdbxHostOrgTissueFraction(); case "pdbx_description": return getPdbxDescription(); case "host_org_common_name": return getHostOrgCommonName(); case "host_org_details": return getHostOrgDetails(); case "host_org_strain": return getHostOrgStrain(); case "plasmid_details": return getPlasmidDetails(); case "plasmid_name": return getPlasmidName(); case "pdbx_host_org_variant": return getPdbxHostOrgVariant(); case "pdbx_host_org_cell_line": return getPdbxHostOrgCellLine(); case "pdbx_host_org_atcc": return getPdbxHostOrgAtcc(); case "pdbx_host_org_culture_collection": return getPdbxHostOrgCultureCollection(); case "pdbx_host_org_cell": return getPdbxHostOrgCell(); case "pdbx_host_org_scientific_name": return getPdbxHostOrgScientificName(); case "pdbx_host_org_tissue": return getPdbxHostOrgTissue(); case "pdbx_host_org_vector": return getPdbxHostOrgVector(); case "pdbx_host_org_vector_type": return getPdbxHostOrgVectorType(); case "expression_system_id": return getExpressionSystemId(); case "gene_src_dev_stage": return getGeneSrcDevStage(); case "start_construct_id": return getStartConstructId(); case "pdbx_gene_src_ncbi_taxonomy_id": return getPdbxGeneSrcNcbiTaxonomyId(); case "pdbx_host_org_ncbi_taxonomy_id": return getPdbxHostOrgNcbiTaxonomyId(); case "pdbx_src_id": return getPdbxSrcId(); case "pdbx_alt_source_flag": return getPdbxAltSourceFlag(); case "pdbx_seq_type": return getPdbxSeqType(); case "pdbx_beg_seq_num": return getPdbxBegSeqNum(); case "pdbx_end_seq_num": return getPdbxEndSeqNum(); case "pdbx_gene_src_culture_collection": return getPdbxGeneSrcCultureCollection(); default: return new DelegatingColumn(column); } } /** * This data item is a pointer to _entity.id in the ENTITY category. * @return StrColumn */ public StrColumn getEntityId() { return delegate.getColumn("entity_id", DelegatingStrColumn::new); } /** * The common name of the natural organism from which the gene was * obtained. * @return StrColumn */ public StrColumn getGeneSrcCommonName() { return delegate.getColumn("gene_src_common_name", DelegatingStrColumn::new); } /** * A description of special aspects of the natural organism from * which the gene was obtained. * @return StrColumn */ public StrColumn getGeneSrcDetails() { return delegate.getColumn("gene_src_details", DelegatingStrColumn::new); } /** * The genus of the natural organism from which the gene was * obtained. * @return StrColumn */ public StrColumn getGeneSrcGenus() { return delegate.getColumn("gene_src_genus", DelegatingStrColumn::new); } /** * The species of the natural organism from which the gene was * obtained. * @return StrColumn */ public StrColumn getGeneSrcSpecies() { return delegate.getColumn("gene_src_species", DelegatingStrColumn::new); } /** * The strain of the natural organism from which the gene was * obtained, if relevant. * @return StrColumn */ public StrColumn getGeneSrcStrain() { return delegate.getColumn("gene_src_strain", DelegatingStrColumn::new); } /** * The tissue of the natural organism from which the gene was * obtained. * @return StrColumn */ public StrColumn getGeneSrcTissue() { return delegate.getColumn("gene_src_tissue", DelegatingStrColumn::new); } /** * The subcellular fraction of the tissue of the natural organism * from which the gene was obtained. * @return StrColumn */ public StrColumn getGeneSrcTissueFraction() { return delegate.getColumn("gene_src_tissue_fraction", DelegatingStrColumn::new); } /** * The genus of the organism that served as host for the production * of the entity. * @return StrColumn */ public StrColumn getHostOrgGenus() { return delegate.getColumn("host_org_genus", DelegatingStrColumn::new); } /** * The species of the organism that served as host for the * production of the entity. * @return StrColumn */ public StrColumn getHostOrgSpecies() { return delegate.getColumn("host_org_species", DelegatingStrColumn::new); } /** * A domain or fragment of the molecule. * @return StrColumn */ public StrColumn getPdbxGeneSrcFragment() { return delegate.getColumn("pdbx_gene_src_fragment", DelegatingStrColumn::new); } /** * Identifies the gene. * @return StrColumn */ public StrColumn getPdbxGeneSrcGene() { return delegate.getColumn("pdbx_gene_src_gene", DelegatingStrColumn::new); } /** * Scientific name of the organism. * @return StrColumn */ public StrColumn getPdbxGeneSrcScientificName() { return delegate.getColumn("pdbx_gene_src_scientific_name", DelegatingStrColumn::new); } /** * Identifies the variant. * @return StrColumn */ public StrColumn getPdbxGeneSrcVariant() { return delegate.getColumn("pdbx_gene_src_variant", DelegatingStrColumn::new); } /** * The specific line of cells. * @return StrColumn */ public StrColumn getPdbxGeneSrcCellLine() { return delegate.getColumn("pdbx_gene_src_cell_line", DelegatingStrColumn::new); } /** * American Type Culture Collection tissue culture number. * @return StrColumn */ public StrColumn getPdbxGeneSrcAtcc() { return delegate.getColumn("pdbx_gene_src_atcc", DelegatingStrColumn::new); } /** * Organized group of tissues that carries on a specialized function. * @return StrColumn */ public StrColumn getPdbxGeneSrcOrgan() { return delegate.getColumn("pdbx_gene_src_organ", DelegatingStrColumn::new); } /** * Organized structure within cell. * @return StrColumn */ public StrColumn getPdbxGeneSrcOrganelle() { return delegate.getColumn("pdbx_gene_src_organelle", DelegatingStrColumn::new); } /** * The source plasmid. * @return StrColumn */ public StrColumn getPdbxGeneSrcPlasmid() { return delegate.getColumn("pdbx_gene_src_plasmid", DelegatingStrColumn::new); } /** * The source plasmid. * @return StrColumn */ public StrColumn getPdbxGeneSrcPlasmidName() { return delegate.getColumn("pdbx_gene_src_plasmid_name", DelegatingStrColumn::new); } /** * Cell type. * @return StrColumn */ public StrColumn getPdbxGeneSrcCell() { return delegate.getColumn("pdbx_gene_src_cell", DelegatingStrColumn::new); } /** * Identifies the location inside (or outside) the cell. * @return StrColumn */ public StrColumn getPdbxGeneSrcCellularLocation() { return delegate.getColumn("pdbx_gene_src_cellular_location", DelegatingStrColumn::new); } /** * Specific gene which expressed the molecule. * @return StrColumn */ public StrColumn getPdbxHostOrgGene() { return delegate.getColumn("pdbx_host_org_gene", DelegatingStrColumn::new); } /** * Specific organ which expressed the molecule. * @return StrColumn */ public StrColumn getPdbxHostOrgOrgan() { return delegate.getColumn("pdbx_host_org_organ", DelegatingStrColumn::new); } /** * Specific organelle which expressed the molecule. * @return StrColumn */ public StrColumn getPdbxHostOrgOrganelle() { return delegate.getColumn("pdbx_host_org_organelle", DelegatingStrColumn::new); } /** * Identifies the location inside (or outside) the cell which * expressed the molecule. * @return StrColumn */ public StrColumn getPdbxHostOrgCellularLocation() { return delegate.getColumn("pdbx_host_org_cellular_location", DelegatingStrColumn::new); } /** * The strain of the organism in which the entity was * expressed. * @return StrColumn */ public StrColumn getPdbxHostOrgStrain() { return delegate.getColumn("pdbx_host_org_strain", DelegatingStrColumn::new); } /** * The fraction of the tissue which expressed the * molecule. * @return StrColumn */ public StrColumn getPdbxHostOrgTissueFraction() { return delegate.getColumn("pdbx_host_org_tissue_fraction", DelegatingStrColumn::new); } /** * Information on the source which is not given elsewhere. * @return StrColumn */ public StrColumn getPdbxDescription() { return delegate.getColumn("pdbx_description", DelegatingStrColumn::new); } /** * The common name of the organism that served as host for the * production of the entity. Where full details of the protein * production are available it would be expected that this item * be derived from _entity_src_gen_express.host_org_common_name * or via _entity_src_gen_express.host_org_tax_id * @return StrColumn */ public StrColumn getHostOrgCommonName() { return delegate.getColumn("host_org_common_name", DelegatingStrColumn::new); } /** * A description of special aspects of the organism that served as * host for the production of the entity. Where full details of * the protein production are available it would be expected that * this item would derived from _entity_src_gen_express.host_org_details * @return StrColumn */ public StrColumn getHostOrgDetails() { return delegate.getColumn("host_org_details", DelegatingStrColumn::new); } /** * The strain of the organism in which the entity was expressed. * Where full details of the protein production are available * it would be expected that this item be derived from * _entity_src_gen_express.host_org_strain or via * _entity_src_gen_express.host_org_tax_id * @return StrColumn */ public StrColumn getHostOrgStrain() { return delegate.getColumn("host_org_strain", DelegatingStrColumn::new); } /** * A description of special aspects of the plasmid that produced the * entity in the host organism. Where full details of the protein * production are available it would be expected that this item * would be derived from _pdbx_construct.details of the construct * pointed to from _entity_src_gen_express.plasmid_id. * @return StrColumn */ public StrColumn getPlasmidDetails() { return delegate.getColumn("plasmid_details", DelegatingStrColumn::new); } /** * The name of the plasmid that produced the entity in the host * organism. Where full details of the protein production are available * it would be expected that this item would be derived from * _pdbx_construct.name of the construct pointed to from * _entity_src_gen_express.plasmid_id. * @return StrColumn */ public StrColumn getPlasmidName() { return delegate.getColumn("plasmid_name", DelegatingStrColumn::new); } /** * Variant of the organism used as the expression system. Where * full details of the protein production are available it would * be expected that this item be derived from * entity_src_gen_express.host_org_variant or via * _entity_src_gen_express.host_org_tax_id * @return StrColumn */ public StrColumn getPdbxHostOrgVariant() { return delegate.getColumn("pdbx_host_org_variant", DelegatingStrColumn::new); } /** * A specific line of cells used as the expression system. Where * full details of the protein production are available it would * be expected that this item would be derived from * entity_src_gen_express.host_org_cell_line * @return StrColumn */ public StrColumn getPdbxHostOrgCellLine() { return delegate.getColumn("pdbx_host_org_cell_line", DelegatingStrColumn::new); } /** * Americal Tissue Culture Collection of the expression system. Where * full details of the protein production are available it would * be expected that this item would be derived from * _entity_src_gen_express.host_org_culture_collection * @return StrColumn */ public StrColumn getPdbxHostOrgAtcc() { return delegate.getColumn("pdbx_host_org_atcc", DelegatingStrColumn::new); } /** * Culture collection of the expression system. Where * full details of the protein production are available it would * be expected that this item would be derived somehwere, but * exactly where is not clear. * @return StrColumn */ public StrColumn getPdbxHostOrgCultureCollection() { return delegate.getColumn("pdbx_host_org_culture_collection", DelegatingStrColumn::new); } /** * Cell type from which the gene is derived. Where * entity.target_id is provided this should be derived from * details of the target. * @return StrColumn */ public StrColumn getPdbxHostOrgCell() { return delegate.getColumn("pdbx_host_org_cell", DelegatingStrColumn::new); } /** * The scientific name of the organism that served as host for the * production of the entity. Where full details of the protein * production are available it would be expected that this item * would be derived from _entity_src_gen_express.host_org_scientific_name * or via _entity_src_gen_express.host_org_tax_id * @return StrColumn */ public StrColumn getPdbxHostOrgScientificName() { return delegate.getColumn("pdbx_host_org_scientific_name", DelegatingStrColumn::new); } /** * The specific tissue which expressed the molecule. Where full details * of the protein production are available it would be expected that this * item would be derived from _entity_src_gen_express.host_org_tissue * @return StrColumn */ public StrColumn getPdbxHostOrgTissue() { return delegate.getColumn("pdbx_host_org_tissue", DelegatingStrColumn::new); } /** * Identifies the vector used. Where full details of the protein * production are available it would be expected that this item * would be derived from _entity_src_gen_clone.vector_name. * @return StrColumn */ public StrColumn getPdbxHostOrgVector() { return delegate.getColumn("pdbx_host_org_vector", DelegatingStrColumn::new); } /** * Identifies the type of vector used (plasmid, virus, or cosmid). * Where full details of the protein production are available it * would be expected that this item would be derived from * _entity_src_gen_express.vector_type. * @return StrColumn */ public StrColumn getPdbxHostOrgVectorType() { return delegate.getColumn("pdbx_host_org_vector_type", DelegatingStrColumn::new); } /** * A unique identifier for the expression system. This * should be extracted from a local list of expression * systems. * @return StrColumn */ public StrColumn getExpressionSystemId() { return delegate.getColumn("expression_system_id", DelegatingStrColumn::new); } /** * A string to indicate the life-cycle or cell development * cycle in which the gene is expressed and the mature * protein is active. * @return StrColumn */ public StrColumn getGeneSrcDevStage() { return delegate.getColumn("gene_src_dev_stage", DelegatingStrColumn::new); } /** * A pointer to _pdbx_construct.id in the PDBX_CONSTRUCT category. * The indentified sequence is the initial construct. * @return StrColumn */ public StrColumn getStartConstructId() { return delegate.getColumn("start_construct_id", DelegatingStrColumn::new); } /** * NCBI Taxonomy identifier for the gene source organism. * * Reference: * * Wheeler DL, Chappey C, Lash AE, Leipe DD, Madden TL, Schuler GD, * Tatusova TA, Rapp BA (2000). Database resources of the National * Center for Biotechnology Information. Nucleic Acids Res 2000 Jan * 1;28(1):10-4 * * Benson DA, Karsch-Mizrachi I, Lipman DJ, Ostell J, Rapp BA, * Wheeler DL (2000). GenBank. Nucleic Acids Res 2000 Jan 1;28(1):15-18. * @return StrColumn */ public StrColumn getPdbxGeneSrcNcbiTaxonomyId() { return delegate.getColumn("pdbx_gene_src_ncbi_taxonomy_id", DelegatingStrColumn::new); } /** * NCBI Taxonomy identifier for the expression system organism. * * Reference: * * Wheeler DL, Chappey C, Lash AE, Leipe DD, Madden TL, Schuler GD, * Tatusova TA, Rapp BA (2000). Database resources of the National * Center for Biotechnology Information. Nucleic Acids Res 2000 Jan * 1;28(1):10-4 * * Benson DA, Karsch-Mizrachi I, Lipman DJ, Ostell J, Rapp BA, * Wheeler DL (2000). GenBank. Nucleic Acids Res 2000 Jan 1;28(1):15-18. * @return StrColumn */ public StrColumn getPdbxHostOrgNcbiTaxonomyId() { return delegate.getColumn("pdbx_host_org_ncbi_taxonomy_id", DelegatingStrColumn::new); } /** * This data item is an ordinal identifier for entity_src_gen data records. * @return IntColumn */ public IntColumn getPdbxSrcId() { return delegate.getColumn("pdbx_src_id", DelegatingIntColumn::new); } /** * This data item identifies cases in which an alternative source * modeled. * @return StrColumn */ public StrColumn getPdbxAltSourceFlag() { return delegate.getColumn("pdbx_alt_source_flag", DelegatingStrColumn::new); } /** * This data item povides additional information about the sequence type. * @return StrColumn */ public StrColumn getPdbxSeqType() { return delegate.getColumn("pdbx_seq_type", DelegatingStrColumn::new); } /** * The beginning polymer sequence position for the polymer section corresponding * to this source. * * A reference to the sequence position in the entity_poly category. * @return IntColumn */ public IntColumn getPdbxBegSeqNum() { return delegate.getColumn("pdbx_beg_seq_num", DelegatingIntColumn::new); } /** * The ending polymer sequence position for the polymer section corresponding * to this source. * * A reference to the sequence position in the entity_poly category. * @return IntColumn */ public IntColumn getPdbxEndSeqNum() { return delegate.getColumn("pdbx_end_seq_num", DelegatingIntColumn::new); } /** * Culture collection identifier. * @return StrColumn */ public StrColumn getPdbxGeneSrcCultureCollection() { return delegate.getColumn("pdbx_gene_src_culture_collection", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/EntitySrcNat.java000066400000000000000000000221761476632315300310610ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the ENTITY_SRC_NAT category record details of * the source from which the entity was obtained in cases * where the entity was isolated directly from a natural tissue. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class EntitySrcNat extends DelegatingCategory { public EntitySrcNat(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "common_name": return getCommonName(); case "details": return getDetails(); case "entity_id": return getEntityId(); case "genus": return getGenus(); case "species": return getSpecies(); case "strain": return getStrain(); case "tissue": return getTissue(); case "tissue_fraction": return getTissueFraction(); case "pdbx_organism_scientific": return getPdbxOrganismScientific(); case "pdbx_secretion": return getPdbxSecretion(); case "pdbx_fragment": return getPdbxFragment(); case "pdbx_variant": return getPdbxVariant(); case "pdbx_cell_line": return getPdbxCellLine(); case "pdbx_atcc": return getPdbxAtcc(); case "pdbx_cellular_location": return getPdbxCellularLocation(); case "pdbx_organ": return getPdbxOrgan(); case "pdbx_organelle": return getPdbxOrganelle(); case "pdbx_cell": return getPdbxCell(); case "pdbx_plasmid_name": return getPdbxPlasmidName(); case "pdbx_plasmid_details": return getPdbxPlasmidDetails(); case "pdbx_ncbi_taxonomy_id": return getPdbxNcbiTaxonomyId(); case "pdbx_src_id": return getPdbxSrcId(); case "pdbx_alt_source_flag": return getPdbxAltSourceFlag(); case "pdbx_beg_seq_num": return getPdbxBegSeqNum(); case "pdbx_end_seq_num": return getPdbxEndSeqNum(); case "pdbx_culture_collection": return getPdbxCultureCollection(); default: return new DelegatingColumn(column); } } /** * The common name of the organism from which the entity * was isolated. * @return StrColumn */ public StrColumn getCommonName() { return delegate.getColumn("common_name", DelegatingStrColumn::new); } /** * A description of special aspects of the organism from which the * entity was isolated. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } /** * This data item is a pointer to _entity.id in the ENTITY category. * @return StrColumn */ public StrColumn getEntityId() { return delegate.getColumn("entity_id", DelegatingStrColumn::new); } /** * The genus of the organism from which the entity was isolated. * @return StrColumn */ public StrColumn getGenus() { return delegate.getColumn("genus", DelegatingStrColumn::new); } /** * The species of the organism from which the entity was isolated. * @return StrColumn */ public StrColumn getSpecies() { return delegate.getColumn("species", DelegatingStrColumn::new); } /** * The strain of the organism from which the entity was isolated. * @return StrColumn */ public StrColumn getStrain() { return delegate.getColumn("strain", DelegatingStrColumn::new); } /** * The tissue of the organism from which the entity was isolated. * @return StrColumn */ public StrColumn getTissue() { return delegate.getColumn("tissue", DelegatingStrColumn::new); } /** * The subcellular fraction of the tissue of the organism from * which the entity was isolated. * @return StrColumn */ public StrColumn getTissueFraction() { return delegate.getColumn("tissue_fraction", DelegatingStrColumn::new); } /** * Scientific name of the organism of the natural source. * @return StrColumn */ public StrColumn getPdbxOrganismScientific() { return delegate.getColumn("pdbx_organism_scientific", DelegatingStrColumn::new); } /** * Identifies the secretion from which the molecule was isolated. * @return StrColumn */ public StrColumn getPdbxSecretion() { return delegate.getColumn("pdbx_secretion", DelegatingStrColumn::new); } /** * A domain or fragment of the molecule. * @return StrColumn */ public StrColumn getPdbxFragment() { return delegate.getColumn("pdbx_fragment", DelegatingStrColumn::new); } /** * Identifies the variant. * @return StrColumn */ public StrColumn getPdbxVariant() { return delegate.getColumn("pdbx_variant", DelegatingStrColumn::new); } /** * The specific line of cells. * @return StrColumn */ public StrColumn getPdbxCellLine() { return delegate.getColumn("pdbx_cell_line", DelegatingStrColumn::new); } /** * Americal Tissue Culture Collection number. * @return StrColumn */ public StrColumn getPdbxAtcc() { return delegate.getColumn("pdbx_atcc", DelegatingStrColumn::new); } /** * Identifies the location inside (or outside) the cell. * @return StrColumn */ public StrColumn getPdbxCellularLocation() { return delegate.getColumn("pdbx_cellular_location", DelegatingStrColumn::new); } /** * Organized group of tissues that carries on a specialized function. * @return StrColumn */ public StrColumn getPdbxOrgan() { return delegate.getColumn("pdbx_organ", DelegatingStrColumn::new); } /** * Organized structure within cell. * @return StrColumn */ public StrColumn getPdbxOrganelle() { return delegate.getColumn("pdbx_organelle", DelegatingStrColumn::new); } /** * A particular cell type. * @return StrColumn */ public StrColumn getPdbxCell() { return delegate.getColumn("pdbx_cell", DelegatingStrColumn::new); } /** * The plasmid containing the gene. * @return StrColumn */ public StrColumn getPdbxPlasmidName() { return delegate.getColumn("pdbx_plasmid_name", DelegatingStrColumn::new); } /** * Details about the plasmid. * @return StrColumn */ public StrColumn getPdbxPlasmidDetails() { return delegate.getColumn("pdbx_plasmid_details", DelegatingStrColumn::new); } /** * NCBI Taxonomy identifier for the source organism. * * Reference: * * Wheeler DL, Chappey C, Lash AE, Leipe DD, Madden TL, Schuler GD, * Tatusova TA, Rapp BA (2000). Database resources of the National * Center for Biotechnology Information. Nucleic Acids Res 2000 Jan * 1;28(1):10-4 * * Benson DA, Karsch-Mizrachi I, Lipman DJ, Ostell J, Rapp BA, * Wheeler DL (2000). GenBank. Nucleic Acids Res 2000 Jan 1;28(1):15-18. * @return StrColumn */ public StrColumn getPdbxNcbiTaxonomyId() { return delegate.getColumn("pdbx_ncbi_taxonomy_id", DelegatingStrColumn::new); } /** * This data item is an ordinal identifier for entity_src_nat data records. * @return IntColumn */ public IntColumn getPdbxSrcId() { return delegate.getColumn("pdbx_src_id", DelegatingIntColumn::new); } /** * This data item identifies cases in which an alternative source * modeled. * @return StrColumn */ public StrColumn getPdbxAltSourceFlag() { return delegate.getColumn("pdbx_alt_source_flag", DelegatingStrColumn::new); } /** * The beginning polymer sequence position for the polymer section corresponding * to this source. * * A reference to the sequence position in the entity_poly category. * @return IntColumn */ public IntColumn getPdbxBegSeqNum() { return delegate.getColumn("pdbx_beg_seq_num", DelegatingIntColumn::new); } /** * The ending polymer sequence position for the polymer section corresponding * to this source. * * A reference to the sequence position in the entity_poly category. * @return IntColumn */ public IntColumn getPdbxEndSeqNum() { return delegate.getColumn("pdbx_end_seq_num", DelegatingIntColumn::new); } /** * Culture Collection identifier. * @return StrColumn */ public StrColumn getPdbxCultureCollection() { return delegate.getColumn("pdbx_culture_collection", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/Entry.java000066400000000000000000000033511476632315300275650ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * There is only one item in the ENTRY category, _entry.id. This * data item gives a name to this entry and is indirectly a key to * the categories (such as CELL, GEOM, EXPTL) that describe * information pertinent to the entire data block. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class Entry extends DelegatingCategory { public Entry(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "pdbx_DOI": return getPdbxDOI(); case "ma_collection_id": return getMaCollectionId(); default: return new DelegatingColumn(column); } } /** * The value of _entry.id identifies the data block. * * Note that this item need not be a number; it can be any unique * identifier. * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * Document Object Identifier (DOI) for this entry registered * with http://crossref.org. * @return StrColumn */ public StrColumn getPdbxDOI() { return delegate.getColumn("pdbx_DOI", DelegatingStrColumn::new); } /** * An identifier for the model collection associated with the entry. * @return StrColumn */ public StrColumn getMaCollectionId() { return delegate.getColumn("ma_collection_id", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/EntryLink.java000066400000000000000000000032511476632315300304020ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the ENTRY_LINK category record the * relationships between the current data block * identified by _entry.id and other data blocks * within the current file which may be referenced * in the current data block. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class EntryLink extends DelegatingCategory { public EntryLink(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "entry_id": return getEntryId(); case "id": return getId(); case "details": return getDetails(); default: return new DelegatingColumn(column); } } /** * This data item is a pointer to _entry.id in the ENTRY category. * @return StrColumn */ public StrColumn getEntryId() { return delegate.getColumn("entry_id", DelegatingStrColumn::new); } /** * The value of _entry_link.id identifies a data block * related to the current data block. * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * A description of the relationship between the data blocks * identified by _entry_link.id and _entry_link.entry_id. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/Exptl.java000066400000000000000000000107251476632315300275630ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the EXPTL category record details about the * experimental work prior to the intensity measurements and * details about the absorption-correction technique employed. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class Exptl extends DelegatingCategory { public Exptl(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "absorpt_coefficient_mu": return getAbsorptCoefficientMu(); case "absorpt_correction_T_max": return getAbsorptCorrectionTMax(); case "absorpt_correction_T_min": return getAbsorptCorrectionTMin(); case "absorpt_correction_type": return getAbsorptCorrectionType(); case "absorpt_process_details": return getAbsorptProcessDetails(); case "entry_id": return getEntryId(); case "crystals_number": return getCrystalsNumber(); case "details": return getDetails(); case "method": return getMethod(); case "method_details": return getMethodDetails(); default: return new DelegatingColumn(column); } } /** * The absorption coefficient mu in reciprocal millimetres * calculated from the atomic content of the cell, the density and * the radiation wavelength. * @return FloatColumn */ public FloatColumn getAbsorptCoefficientMu() { return delegate.getColumn("absorpt_coefficient_mu", DelegatingFloatColumn::new); } /** * The maximum transmission factor for the crystal and radiation. * The maximum and minimum transmission factors are also referred * to as the absorption correction * A or 1/A*. * @return FloatColumn */ public FloatColumn getAbsorptCorrectionTMax() { return delegate.getColumn("absorpt_correction_T_max", DelegatingFloatColumn::new); } /** * The minimum transmission factor for the crystal and radiation. * The maximum and minimum transmission factors are also referred * to as the absorption correction * A or 1/A*. * @return FloatColumn */ public FloatColumn getAbsorptCorrectionTMin() { return delegate.getColumn("absorpt_correction_T_min", DelegatingFloatColumn::new); } /** * The absorption correction type and method. The value * 'empirical' should NOT be used unless more detailed * information is not available. * @return StrColumn */ public StrColumn getAbsorptCorrectionType() { return delegate.getColumn("absorpt_correction_type", DelegatingStrColumn::new); } /** * Description of the absorption process applied to the * intensities. A literature reference should be supplied for * psi-scan techniques. * @return StrColumn */ public StrColumn getAbsorptProcessDetails() { return delegate.getColumn("absorpt_process_details", DelegatingStrColumn::new); } /** * This data item is a pointer to _entry.id in the ENTRY category. * @return StrColumn */ public StrColumn getEntryId() { return delegate.getColumn("entry_id", DelegatingStrColumn::new); } /** * The total number of crystals used in the measurement of * intensities. * @return IntColumn */ public IntColumn getCrystalsNumber() { return delegate.getColumn("crystals_number", DelegatingIntColumn::new); } /** * Any special information about the experimental work prior to the * intensity measurement. See also _exptl_crystal.preparation. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } /** * The method used in the experiment. * @return StrColumn */ public StrColumn getMethod() { return delegate.getColumn("method", DelegatingStrColumn::new); } /** * A description of special aspects of the experimental method. * @return StrColumn */ public StrColumn getMethodDetails() { return delegate.getColumn("method_details", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/ExptlCrystal.java000066400000000000000000000466471476632315300311410ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the EXPTL_CRYSTAL category record the results of * experimental measurements on the crystal or crystals used, * such as shape, size or density. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class ExptlCrystal extends DelegatingCategory { public ExptlCrystal(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "colour": return getColour(); case "density_diffrn": return getDensityDiffrn(); case "density_Matthews": return getDensityMatthews(); case "density_method": return getDensityMethod(); case "density_percent_sol": return getDensityPercentSol(); case "description": return getDescription(); case "F_000": return getF000(); case "id": return getId(); case "preparation": return getPreparation(); case "size_max": return getSizeMax(); case "size_mid": return getSizeMid(); case "size_min": return getSizeMin(); case "size_rad": return getSizeRad(); case "colour_lustre": return getColourLustre(); case "colour_modifier": return getColourModifier(); case "colour_primary": return getColourPrimary(); case "density_meas": return getDensityMeas(); case "density_meas_esd": return getDensityMeasEsd(); case "density_meas_gt": return getDensityMeasGt(); case "density_meas_lt": return getDensityMeasLt(); case "density_meas_temp": return getDensityMeasTemp(); case "density_meas_temp_esd": return getDensityMeasTempEsd(); case "density_meas_temp_gt": return getDensityMeasTempGt(); case "density_meas_temp_lt": return getDensityMeasTempLt(); case "pdbx_crystal_image_url": return getPdbxCrystalImageUrl(); case "pdbx_crystal_image_format": return getPdbxCrystalImageFormat(); case "pdbx_mosaicity": return getPdbxMosaicity(); case "pdbx_mosaicity_esd": return getPdbxMosaicityEsd(); case "pdbx_crystal_image": return getPdbxCrystalImage(); case "pdbx_x-ray_image": return getPdbxX_rayImage(); case "pdbx_x-ray_image_type": return getPdbxX_rayImageType(); case "pdbx_crystal_diffrn_limit": return getPdbxCrystalDiffrnLimit(); case "pdbx_crystal_diffrn_lifetime": return getPdbxCrystalDiffrnLifetime(); case "pdbx_crystal_direction_1": return getPdbxCrystalDirection1(); case "pdbx_crystal_direction_2": return getPdbxCrystalDirection2(); case "pdbx_crystal_direction_3": return getPdbxCrystalDirection3(); case "pdbx_mosaic_method": return getPdbxMosaicMethod(); case "pdbx_mosaic_block_size": return getPdbxMosaicBlockSize(); case "pdbx_mosaic_block_size_esd": return getPdbxMosaicBlockSizeEsd(); default: return new DelegatingColumn(column); } } /** * The colour of the crystal. * @return StrColumn */ public StrColumn getColour() { return delegate.getColumn("colour", DelegatingStrColumn::new); } /** * Density values calculated from the crystal cell and contents. The * units are megagrams per cubic metre (grams per cubic centimetre). * @return FloatColumn */ public FloatColumn getDensityDiffrn() { return delegate.getColumn("density_diffrn", DelegatingFloatColumn::new); } /** * The density of the crystal, expressed as the ratio of the * volume of the asymmetric unit to the molecular mass of a * monomer of the structure, in units of angstroms^3^ per dalton. * * Ref: Matthews, B. W. (1968). J. Mol. Biol. 33, 491-497. * @return FloatColumn */ public FloatColumn getDensityMatthews() { return delegate.getColumn("density_Matthews", DelegatingFloatColumn::new); } /** * The method used to measure _exptl_crystal.density_meas. * @return StrColumn */ public StrColumn getDensityMethod() { return delegate.getColumn("density_method", DelegatingStrColumn::new); } /** * Density value P calculated from the crystal cell and contents, * expressed as per cent solvent. * * P = 1 - (1.23 N MMass) / V * * N = the number of molecules in the unit cell * MMass = the molecular mass of each molecule (gm/mole) * V = the volume of the unit cell (A^3^) * 1.23 = a conversion factor evaluated as: * * (0.74 cm^3^/g) (10^24^ A^3^/cm^3^) * -------------------------------------- * (6.02*10^23^) molecules/mole * * where 0.74 is an assumed value for the partial specific * volume of the molecule * @return FloatColumn */ public FloatColumn getDensityPercentSol() { return delegate.getColumn("density_percent_sol", DelegatingFloatColumn::new); } /** * A description of the quality and habit of the crystal. * The crystal dimensions should not normally be reported here; * use instead the specific items in the EXPTL_CRYSTAL category * relating to size for the gross dimensions of the crystal and * data items in the EXPTL_CRYSTAL_FACE category to describe the * relationship between individual faces. * @return StrColumn */ public StrColumn getDescription() { return delegate.getColumn("description", DelegatingStrColumn::new); } /** * The effective number of electrons in the crystal unit cell * contributing to F(000). This may contain dispersion contributions * and is calculated as * * F(000) = [ sum (f~r~^2^ + f~i~^2^) ]^1/2^ * * f~r~ = real part of the scattering factors at theta = 0 degree * f~i~ = imaginary part of the scattering factors at * theta = 0 degree * * the sum is taken over each atom in the unit cell * @return IntColumn */ public IntColumn getF000() { return delegate.getColumn("F_000", DelegatingIntColumn::new); } /** * The value of _exptl_crystal.id must uniquely identify a record in * the EXPTL_CRYSTAL list. * * Note that this item need not be a number; it can be any unique * identifier. * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * Details of crystal growth and preparation of the crystal (e.g. * mounting) prior to the intensity measurements. * @return StrColumn */ public StrColumn getPreparation() { return delegate.getColumn("preparation", DelegatingStrColumn::new); } /** * The maximum dimension of the crystal. This item may appear in a * list with _exptl_crystal.id if multiple crystals are used in the * experiment. * @return FloatColumn */ public FloatColumn getSizeMax() { return delegate.getColumn("size_max", DelegatingFloatColumn::new); } /** * The medial dimension of the crystal. This item may appear in a * list with _exptl_crystal.id if multiple crystals are used in the * experiment. * @return FloatColumn */ public FloatColumn getSizeMid() { return delegate.getColumn("size_mid", DelegatingFloatColumn::new); } /** * The minimum dimension of the crystal. This item may appear in a * list with _exptl_crystal.id if multiple crystals are used in the * experiment. * @return FloatColumn */ public FloatColumn getSizeMin() { return delegate.getColumn("size_min", DelegatingFloatColumn::new); } /** * The radius of the crystal, if the crystal is a sphere or a * cylinder. This item may appear in a list with _exptl_crystal.id * if multiple crystals are used in the experiment. * @return FloatColumn */ public FloatColumn getSizeRad() { return delegate.getColumn("size_rad", DelegatingFloatColumn::new); } /** * The enumeration list of standardized names developed for the * International Centre for Diffraction Data. * The colour of a crystal is given by the combination of * _exptl_crystal.colour_modifier with * _exptl_crystal.colour_primary, as in 'dark-green' or * 'bluish-violet', if necessary combined with * _exptl_crystal.colour_lustre, as in 'metallic-green'. * @return StrColumn */ public StrColumn getColourLustre() { return delegate.getColumn("colour_lustre", DelegatingStrColumn::new); } /** * The enumeration list of standardized names developed for the * International Centre for Diffraction Data. * The colour of a crystal is given by the combination of * _exptl_crystal.colour_modifier with * _exptl_crystal.colour_primary, as in 'dark-green' or * 'bluish-violet', if necessary combined with * _exptl_crystal.colour_lustre, as in 'metallic-green'. * @return StrColumn */ public StrColumn getColourModifier() { return delegate.getColumn("colour_modifier", DelegatingStrColumn::new); } /** * The enumeration list of standardized names developed for the * International Centre for Diffraction Data. * The colour of a crystal is given by the combination of * _exptl_crystal.colour_modifier with * _exptl_crystal.colour_primary, as in 'dark-green' or * 'bluish-violet', if necessary combined with * _exptl_crystal.colour_lustre, as in 'metallic-green'. * @return StrColumn */ public StrColumn getColourPrimary() { return delegate.getColumn("colour_primary", DelegatingStrColumn::new); } /** * Density values measured using standard chemical and physical * methods. The units are megagrams per cubic metre (grams per * cubic centimetre). * @return FloatColumn */ public FloatColumn getDensityMeas() { return delegate.getColumn("density_meas", DelegatingFloatColumn::new); } /** * The estimated standard deviation of _exptl_crystal.density_meas. * @return FloatColumn */ public FloatColumn getDensityMeasEsd() { return delegate.getColumn("density_meas_esd", DelegatingFloatColumn::new); } /** * The value above which the density measured using standard * chemical and physical methods lies. The units are megagrams * per cubic metre (grams per cubic centimetre). * _exptl_crystal.density_meas_gt and _exptl_crystal.density_meas_lt * should not be used to report new experimental work, for which * _exptl_crystal.density_meas should be used. These items are * intended for use in reporting information in existing databases * and archives which would be misleading if reported under * _exptl_crystal.density_meas. * @return FloatColumn */ public FloatColumn getDensityMeasGt() { return delegate.getColumn("density_meas_gt", DelegatingFloatColumn::new); } /** * The value below which the density measured using standard * chemical and physical methods lies. The units are megagrams * per cubic metre (grams per cubic centimetre). * _exptl_crystal.density_meas_gt and _exptl_crystal.density_meas_lt * should not be used to report new experimental work, for which * _exptl_crystal.density_meas should be used. These items are * intended for use in reporting information in existing databases * and archives which would be misleading if reported under * _exptl_crystal.density_meas. * @return FloatColumn */ public FloatColumn getDensityMeasLt() { return delegate.getColumn("density_meas_lt", DelegatingFloatColumn::new); } /** * Temperature in kelvins at which _exptl_crystal.density_meas * was determined. * @return FloatColumn */ public FloatColumn getDensityMeasTemp() { return delegate.getColumn("density_meas_temp", DelegatingFloatColumn::new); } /** * The estimated standard deviation of * _exptl_crystal.density_meas_temp. * @return FloatColumn */ public FloatColumn getDensityMeasTempEsd() { return delegate.getColumn("density_meas_temp_esd", DelegatingFloatColumn::new); } /** * Temperature in kelvins above which _exptl_crystal.density_meas * was determined. _exptl_crystal.density_meas_temp_gt and * _exptl_crystal.density_meas_temp_lt should not be used for * reporting new work, for which the correct temperature of * measurement should be given. These items are intended for * use in reporting information stored in databases or archives * which would be misleading if reported under * _exptl_crystal.density_meas_temp. * @return FloatColumn */ public FloatColumn getDensityMeasTempGt() { return delegate.getColumn("density_meas_temp_gt", DelegatingFloatColumn::new); } /** * Temperature in kelvins below which _exptl_crystal.density_meas * was determined. _exptl_crystal.density_meas_temp_gt and * _exptl_crystal.density_meas_temp_lt should not be used for * reporting new work, for which the correct temperature of * measurement should be given. These items are intended for * use in reporting information stored in databases or archives * which would be misleading if reported under * _exptl_crystal.density_meas_temp. * @return FloatColumn */ public FloatColumn getDensityMeasTempLt() { return delegate.getColumn("density_meas_temp_lt", DelegatingFloatColumn::new); } /** * The URL for an a file containing the image of crystal. * @return StrColumn */ public StrColumn getPdbxCrystalImageUrl() { return delegate.getColumn("pdbx_crystal_image_url", DelegatingStrColumn::new); } /** * The image format for the file containing the image of crystal specified * as an RFC2045/RFC2046 mime type. * @return StrColumn */ public StrColumn getPdbxCrystalImageFormat() { return delegate.getColumn("pdbx_crystal_image_format", DelegatingStrColumn::new); } /** * Isotropic approximation of the distribution of mis-orientation angles * specified in degrees of all the mosaic domain blocks in the crystal, * represented as a standard deviation. Here, a mosaic block is a set of * contiguous unit cells assumed to be perfectly aligned. Lower mosaicity * indicates better ordered crystals. See for example: * * Nave, C. (1998). Acta Cryst. D54, 848-853. * * Note that many software packages estimate the mosaic rotation distribution * differently and may combine several physical properties of the experiment * into a single mosaic term. This term will help fit the modeled spots * to the observed spots without necessarily being directly related to the * physics of the crystal itself. * @return FloatColumn */ public FloatColumn getPdbxMosaicity() { return delegate.getColumn("pdbx_mosaicity", DelegatingFloatColumn::new); } /** * The uncertainty in the mosaicity estimate for the crystal. * @return FloatColumn */ public FloatColumn getPdbxMosaicityEsd() { return delegate.getColumn("pdbx_mosaicity_esd", DelegatingFloatColumn::new); } /** * A code to indicate that a crystal image is available * for this crystal. * @return StrColumn */ public StrColumn getPdbxCrystalImage() { return delegate.getColumn("pdbx_crystal_image", DelegatingStrColumn::new); } /** * A code to indicate that an x-ray image is available for * this crystal. * @return StrColumn */ public StrColumn getPdbxX_rayImage() { return delegate.getColumn("pdbx_x-ray_image", DelegatingStrColumn::new); } /** * A description of the type of x-ray image for this crystal. * @return StrColumn */ public StrColumn getPdbxX_rayImageType() { return delegate.getColumn("pdbx_x-ray_image_type", DelegatingStrColumn::new); } /** * The measured diffraction limit for this crystal. * @return FloatColumn */ public FloatColumn getPdbxCrystalDiffrnLimit() { return delegate.getColumn("pdbx_crystal_diffrn_limit", DelegatingFloatColumn::new); } /** * The measured diffraction limit for this crystal. * @return FloatColumn */ public FloatColumn getPdbxCrystalDiffrnLifetime() { return delegate.getColumn("pdbx_crystal_diffrn_lifetime", DelegatingFloatColumn::new); } /** * The crystal size along the first measured direction in millimeters. * @return FloatColumn */ public FloatColumn getPdbxCrystalDirection1() { return delegate.getColumn("pdbx_crystal_direction_1", DelegatingFloatColumn::new); } /** * The crystal size along the second measured direction in millimeters. * @return FloatColumn */ public FloatColumn getPdbxCrystalDirection2() { return delegate.getColumn("pdbx_crystal_direction_2", DelegatingFloatColumn::new); } /** * The crystal size along the third measured direction in millimeters. * @return FloatColumn */ public FloatColumn getPdbxCrystalDirection3() { return delegate.getColumn("pdbx_crystal_direction_3", DelegatingFloatColumn::new); } /** * How parameters derived from the spot shape (such as mosaic block * size and rotation, beam divergence, and crossfire) and their * errors were estimated. See the related items section. * * This can be a written description or a citation to a specific * software package that determined these parameters. * * Note, these parameters are considered derived terms from the * data, as opposed to measured terms from the instrument (such * as diffrn_radiation.div_x_source, a term similar to * pdbx_crystal_alignment.crossfire_x). * @return StrColumn */ public StrColumn getPdbxMosaicMethod() { return delegate.getColumn("pdbx_mosaic_method", DelegatingStrColumn::new); } /** * Isotropic and resolution-independent term representing the average size of * mosaic domains in the crystal specified in Angstroms. Larger size indicates * better ordered crystals. * @return FloatColumn */ public FloatColumn getPdbxMosaicBlockSize() { return delegate.getColumn("pdbx_mosaic_block_size", DelegatingFloatColumn::new); } /** * The uncertainty in the mosaic block size estimate for the crystal. * @return FloatColumn */ public FloatColumn getPdbxMosaicBlockSizeEsd() { return delegate.getColumn("pdbx_mosaic_block_size_esd", DelegatingFloatColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/ExptlCrystalFace.java000066400000000000000000000072711476632315300317060ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the EXPTL_CRYSTAL_FACE category record details * of the crystal faces. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class ExptlCrystalFace extends DelegatingCategory { public ExptlCrystalFace(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "crystal_id": return getCrystalId(); case "diffr_chi": return getDiffrChi(); case "diffr_kappa": return getDiffrKappa(); case "diffr_phi": return getDiffrPhi(); case "diffr_psi": return getDiffrPsi(); case "index_h": return getIndexH(); case "index_k": return getIndexK(); case "index_l": return getIndexL(); case "perp_dist": return getPerpDist(); default: return new DelegatingColumn(column); } } /** * This data item is a pointer to _exptl_crystal.id in the * EXPTL_CRYSTAL category. * @return StrColumn */ public StrColumn getCrystalId() { return delegate.getColumn("crystal_id", DelegatingStrColumn::new); } /** * The chi diffractometer setting angle in degrees for a specific * crystal face associated with _exptl_crystal_face.perp_dist. * @return FloatColumn */ public FloatColumn getDiffrChi() { return delegate.getColumn("diffr_chi", DelegatingFloatColumn::new); } /** * The kappa diffractometer setting angle in degrees for a specific * crystal face associated with _exptl_crystal_face.perp_dist. * @return FloatColumn */ public FloatColumn getDiffrKappa() { return delegate.getColumn("diffr_kappa", DelegatingFloatColumn::new); } /** * The phi diffractometer setting angle in degrees for a specific * crystal face associated with _exptl_crystal_face.perp_dist. * @return FloatColumn */ public FloatColumn getDiffrPhi() { return delegate.getColumn("diffr_phi", DelegatingFloatColumn::new); } /** * The psi diffractometer setting angle in degrees for a specific * crystal face associated with _exptl_crystal_face.perp_dist. * @return FloatColumn */ public FloatColumn getDiffrPsi() { return delegate.getColumn("diffr_psi", DelegatingFloatColumn::new); } /** * Miller index h of the crystal face associated with the value * _exptl_crystal_face.perp_dist. * @return IntColumn */ public IntColumn getIndexH() { return delegate.getColumn("index_h", DelegatingIntColumn::new); } /** * Miller index k of the crystal face associated with the value * _exptl_crystal_face.perp_dist. * @return IntColumn */ public IntColumn getIndexK() { return delegate.getColumn("index_k", DelegatingIntColumn::new); } /** * Miller index l of the crystal face associated with the value * _exptl_crystal_face.perp_dist. * @return IntColumn */ public IntColumn getIndexL() { return delegate.getColumn("index_l", DelegatingIntColumn::new); } /** * The perpendicular distance in millimetres from the face to the * centre of rotation of the crystal. * @return FloatColumn */ public FloatColumn getPerpDist() { return delegate.getColumn("perp_dist", DelegatingFloatColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/ExptlCrystalGrow.java000066400000000000000000000143731476632315300317670ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the EXPTL_CRYSTAL_GROW category record details * about the conditions and methods used to grow the crystal. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class ExptlCrystalGrow extends DelegatingCategory { public ExptlCrystalGrow(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "apparatus": return getApparatus(); case "atmosphere": return getAtmosphere(); case "crystal_id": return getCrystalId(); case "details": return getDetails(); case "method": return getMethod(); case "method_ref": return getMethodRef(); case "pH": return getPH(); case "pressure": return getPressure(); case "pressure_esd": return getPressureEsd(); case "seeding": return getSeeding(); case "seeding_ref": return getSeedingRef(); case "temp_details": return getTempDetails(); case "temp_esd": return getTempEsd(); case "time": return getTime(); case "pdbx_details": return getPdbxDetails(); case "pdbx_pH_range": return getPdbxPHRange(); case "temp": return getTemp(); default: return new DelegatingColumn(column); } } /** * The physical apparatus in which the crystal was grown. * @return StrColumn */ public StrColumn getApparatus() { return delegate.getColumn("apparatus", DelegatingStrColumn::new); } /** * The nature of the gas or gas mixture in which the crystal was * grown. * @return StrColumn */ public StrColumn getAtmosphere() { return delegate.getColumn("atmosphere", DelegatingStrColumn::new); } /** * This data item is a pointer to _exptl_crystal.id in the * EXPTL_CRYSTAL category. * @return StrColumn */ public StrColumn getCrystalId() { return delegate.getColumn("crystal_id", DelegatingStrColumn::new); } /** * A description of special aspects of the crystal growth. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } /** * The method used to grow the crystals. * @return StrColumn */ public StrColumn getMethod() { return delegate.getColumn("method", DelegatingStrColumn::new); } /** * A literature reference that describes the method used to grow * the crystals. * @return StrColumn */ public StrColumn getMethodRef() { return delegate.getColumn("method_ref", DelegatingStrColumn::new); } /** * The pH at which the crystal was grown. If more than one pH was * employed during the crystallization process, the final pH should * be noted here and the protocol involving multiple pH values * should be described in _exptl_crystal_grow.details. * @return FloatColumn */ public FloatColumn getPH() { return delegate.getColumn("pH", DelegatingFloatColumn::new); } /** * The ambient pressure in kilopascals at which the crystal was * grown. * @return FloatColumn */ public FloatColumn getPressure() { return delegate.getColumn("pressure", DelegatingFloatColumn::new); } /** * The standard uncertainty (estimated standard deviation) * of _exptl_crystal_grow.pressure. * @return FloatColumn */ public FloatColumn getPressureEsd() { return delegate.getColumn("pressure_esd", DelegatingFloatColumn::new); } /** * A description of the protocol used for seeding the crystal * growth. * @return StrColumn */ public StrColumn getSeeding() { return delegate.getColumn("seeding", DelegatingStrColumn::new); } /** * A literature reference that describes the protocol used to seed * the crystal. * @return StrColumn */ public StrColumn getSeedingRef() { return delegate.getColumn("seeding_ref", DelegatingStrColumn::new); } /** * A description of special aspects of temperature control during * crystal growth. * @return StrColumn */ public StrColumn getTempDetails() { return delegate.getColumn("temp_details", DelegatingStrColumn::new); } /** * The standard uncertainty (estimated standard deviation) * of _exptl_crystal_grow.temp. * @return FloatColumn */ public FloatColumn getTempEsd() { return delegate.getColumn("temp_esd", DelegatingFloatColumn::new); } /** * The approximate time that the crystal took to grow to the size * used for data collection. * @return StrColumn */ public StrColumn getTime() { return delegate.getColumn("time", DelegatingStrColumn::new); } /** * Text description of crystal growth procedure. * @return StrColumn */ public StrColumn getPdbxDetails() { return delegate.getColumn("pdbx_details", DelegatingStrColumn::new); } /** * The range of pH values at which the crystal was grown. Used when * a point estimate of pH is not appropriate. * @return StrColumn */ public StrColumn getPdbxPHRange() { return delegate.getColumn("pdbx_pH_range", DelegatingStrColumn::new); } /** * The temperature in kelvins at which the crystal was grown. * If more than one temperature was employed during the * crystallization process, the final temperature should be noted * here and the protocol involving multiple temperatures should be * described in _exptl_crystal_grow.details. * @return FloatColumn */ public FloatColumn getTemp() { return delegate.getColumn("temp", DelegatingFloatColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/ExptlCrystalGrowComp.java000066400000000000000000000125411476632315300326010ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the EXPTL_CRYSTAL_GROW_COMP category record * details about the components of the solutions that were 'mixed' * (by whatever means) to produce the crystal. * * In general, solution 1 is the solution that contains the * molecule to be crystallized and solution 2 is the solution * that contains the precipitant. However, the number of solutions * required to describe the crystallization protocol is not limited * to 2. * * Details of the crystallization protocol should be given in * _exptl_crystal_grow_comp.details using the solutions * described in EXPTL_CRYSTAL_GROW_COMP. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class ExptlCrystalGrowComp extends DelegatingCategory { public ExptlCrystalGrowComp(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "conc": return getConc(); case "details": return getDetails(); case "crystal_id": return getCrystalId(); case "id": return getId(); case "name": return getName(); case "sol_id": return getSolId(); case "volume": return getVolume(); case "pdbx_conc_final": return getPdbxConcFinal(); case "pdbx_bath": return getPdbxBath(); case "pdbx_salt": return getPdbxSalt(); case "pdbx_soak_salt": return getPdbxSoakSalt(); case "pdbx_soak_solv": return getPdbxSoakSolv(); case "pdbx_solv": return getPdbxSolv(); default: return new DelegatingColumn(column); } } /** * The concentration of the solution component. * @return StrColumn */ public StrColumn getConc() { return delegate.getColumn("conc", DelegatingStrColumn::new); } /** * A description of any special aspects of the solution component. * When the solution component is the one that contains the * macromolecule, this could be the specification of the buffer in * which the macromolecule was stored. When the solution component * is a buffer component, this could be the methods (or formula) * used to achieve a desired pH. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } /** * This data item is a pointer to _exptl_crystal.id in the * EXPTL_CRYSTAL category. * @return StrColumn */ public StrColumn getCrystalId() { return delegate.getColumn("crystal_id", DelegatingStrColumn::new); } /** * The value of _exptl_crystal_grow_comp.id must uniquely identify * each item in the EXPTL_CRYSTAL_GROW_COMP list. * * Note that this item need not be a number; it can be any unique * identifier. * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * A common name for the component of the solution. * @return StrColumn */ public StrColumn getName() { return delegate.getColumn("name", DelegatingStrColumn::new); } /** * An identifier for the solution to which the given solution * component belongs. * @return StrColumn */ public StrColumn getSolId() { return delegate.getColumn("sol_id", DelegatingStrColumn::new); } /** * The volume of the solution component. * @return StrColumn */ public StrColumn getVolume() { return delegate.getColumn("volume", DelegatingStrColumn::new); } /** * The concentration of this component in the final * crystallization solution. This data item should * include units of concentration. * @return StrColumn */ public StrColumn getPdbxConcFinal() { return delegate.getColumn("pdbx_conc_final", DelegatingStrColumn::new); } /** * The identification of the cystallization bath. * @return StrColumn */ public StrColumn getPdbxBath() { return delegate.getColumn("pdbx_bath", DelegatingStrColumn::new); } /** * The identification of the crystallization salt. * @return StrColumn */ public StrColumn getPdbxSalt() { return delegate.getColumn("pdbx_salt", DelegatingStrColumn::new); } /** * The identification of the crystallization soaking salt. * @return StrColumn */ public StrColumn getPdbxSoakSalt() { return delegate.getColumn("pdbx_soak_salt", DelegatingStrColumn::new); } /** * The identification of the crystallization soaking solvent * @return StrColumn */ public StrColumn getPdbxSoakSolv() { return delegate.getColumn("pdbx_soak_solv", DelegatingStrColumn::new); } /** * The identification of the crystallization solvent. * @return StrColumn */ public StrColumn getPdbxSolv() { return delegate.getColumn("pdbx_solv", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/Geom.java000066400000000000000000000033401476632315300273510ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the GEOM and related (GEOM_ANGLE, * GEOM_BOND, GEOM_CONTACT, GEOM_HBOND and GEOM_TORSION) * categories record details about the molecular * geometry as calculated from the contents of the ATOM, CELL * and SYMMETRY data. * * Geometry data are therefore redundant, in that they can be * calculated from other more fundamental quantities in the data * block. However, they provide a check on the correctness of * both sets of data and enable the most important geometric data * to be identified for publication by setting the appropriate * publication flag. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class Geom extends DelegatingCategory { public Geom(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "entry_id": return getEntryId(); case "details": return getDetails(); default: return new DelegatingColumn(column); } } /** * This data item is a pointer to _entry.id in the ENTRY category. * @return StrColumn */ public StrColumn getEntryId() { return delegate.getColumn("entry_id", DelegatingStrColumn::new); } /** * A description of geometry not covered by the * existing data names in the GEOM categories, such as * least-squares planes. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/GeomAngle.java000066400000000000000000000440111476632315300303200ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the GEOM_ANGLE category record details about the * bond angles as calculated from the contents * of the ATOM, CELL and SYMMETRY data. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class GeomAngle extends DelegatingCategory { public GeomAngle(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "atom_site_id_1": return getAtomSiteId1(); case "atom_site_label_alt_id_1": return getAtomSiteLabelAltId1(); case "atom_site_label_atom_id_1": return getAtomSiteLabelAtomId1(); case "atom_site_label_comp_id_1": return getAtomSiteLabelCompId1(); case "atom_site_label_seq_id_1": return getAtomSiteLabelSeqId1(); case "atom_site_label_asym_id_1": return getAtomSiteLabelAsymId1(); case "atom_site_id_2": return getAtomSiteId2(); case "atom_site_label_alt_id_2": return getAtomSiteLabelAltId2(); case "atom_site_label_atom_id_2": return getAtomSiteLabelAtomId2(); case "atom_site_label_comp_id_2": return getAtomSiteLabelCompId2(); case "atom_site_label_seq_id_2": return getAtomSiteLabelSeqId2(); case "atom_site_label_asym_id_2": return getAtomSiteLabelAsymId2(); case "atom_site_id_3": return getAtomSiteId3(); case "atom_site_label_alt_id_3": return getAtomSiteLabelAltId3(); case "atom_site_label_atom_id_3": return getAtomSiteLabelAtomId3(); case "atom_site_label_comp_id_3": return getAtomSiteLabelCompId3(); case "atom_site_label_seq_id_3": return getAtomSiteLabelSeqId3(); case "atom_site_label_asym_id_3": return getAtomSiteLabelAsymId3(); case "atom_site_auth_asym_id_1": return getAtomSiteAuthAsymId1(); case "atom_site_auth_atom_id_1": return getAtomSiteAuthAtomId1(); case "atom_site_auth_comp_id_1": return getAtomSiteAuthCompId1(); case "atom_site_auth_seq_id_1": return getAtomSiteAuthSeqId1(); case "atom_site_auth_atom_id_2": return getAtomSiteAuthAtomId2(); case "atom_site_auth_asym_id_2": return getAtomSiteAuthAsymId2(); case "atom_site_auth_comp_id_2": return getAtomSiteAuthCompId2(); case "atom_site_auth_seq_id_2": return getAtomSiteAuthSeqId2(); case "atom_site_auth_atom_id_3": return getAtomSiteAuthAtomId3(); case "atom_site_auth_asym_id_3": return getAtomSiteAuthAsymId3(); case "atom_site_auth_comp_id_3": return getAtomSiteAuthCompId3(); case "atom_site_auth_seq_id_3": return getAtomSiteAuthSeqId3(); case "publ_flag": return getPublFlag(); case "site_symmetry_1": return getSiteSymmetry1(); case "site_symmetry_2": return getSiteSymmetry2(); case "site_symmetry_3": return getSiteSymmetry3(); case "value": return getValue(); case "value_esd": return getValueEsd(); case "pdbx_atom_site_PDB_ins_code_1": return getPdbxAtomSitePDBInsCode1(); case "pdbx_atom_site_PDB_ins_code_2": return getPdbxAtomSitePDBInsCode2(); case "pdbx_atom_site_PDB_ins_code_3": return getPdbxAtomSitePDBInsCode3(); case "pdbx_PDB_model_num": return getPdbxPDBModelNum(); default: return new DelegatingColumn(column); } } /** * The identifier of the first of the three atom sites that define * the angle. * * This data item is a pointer to _atom_site.id in the ATOM_SITE * category. * @return StrColumn */ public StrColumn getAtomSiteId1() { return delegate.getColumn("atom_site_id_1", DelegatingStrColumn::new); } /** * An optional identifier of the first of the three atom sites that * define the angle. * * This data item is a pointer to _atom_site.label_alt_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteLabelAltId1() { return delegate.getColumn("atom_site_label_alt_id_1", DelegatingStrColumn::new); } /** * An optional identifier of the first of the three atom sites that * define the angle. * * This data item is a pointer to _atom_site.label_atom_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteLabelAtomId1() { return delegate.getColumn("atom_site_label_atom_id_1", DelegatingStrColumn::new); } /** * An optional identifier of the first of the three atom sites that * define the angle. * * This data item is a pointer to _atom_site.label_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteLabelCompId1() { return delegate.getColumn("atom_site_label_comp_id_1", DelegatingStrColumn::new); } /** * An optional identifier of the first of the three atom sites that * define the angle. * * This data item is a pointer to _atom_site.label_seq_id in the * ATOM_SITE category. * @return IntColumn */ public IntColumn getAtomSiteLabelSeqId1() { return delegate.getColumn("atom_site_label_seq_id_1", DelegatingIntColumn::new); } /** * An optional identifier of the first of the three atom sites that * define the angle. * * This data item is a pointer to _atom_site.label_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteLabelAsymId1() { return delegate.getColumn("atom_site_label_asym_id_1", DelegatingStrColumn::new); } /** * The identifier of the second of the three atom sites that define * the angle. The second atom is taken to be the apex of the angle. * * This data item is a pointer to _atom_site.id in the ATOM_SITE * category. * @return StrColumn */ public StrColumn getAtomSiteId2() { return delegate.getColumn("atom_site_id_2", DelegatingStrColumn::new); } /** * An optional identifier of the second of the three atom sites * that define the angle. * * This data item is a pointer to _atom_site.label_alt_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteLabelAltId2() { return delegate.getColumn("atom_site_label_alt_id_2", DelegatingStrColumn::new); } /** * An optional identifier of the second of the three atom sites * that define the angle. * * This data item is a pointer to _atom_site.label_atom_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteLabelAtomId2() { return delegate.getColumn("atom_site_label_atom_id_2", DelegatingStrColumn::new); } /** * An optional identifier of the second of the three atom sites * that define the angle. * * This data item is a pointer to _atom_site.label_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteLabelCompId2() { return delegate.getColumn("atom_site_label_comp_id_2", DelegatingStrColumn::new); } /** * An optional identifier of the second of the three atom sites * that define the angle. * * This data item is a pointer to _atom_site.label_seq_id in the * ATOM_SITE category. * @return IntColumn */ public IntColumn getAtomSiteLabelSeqId2() { return delegate.getColumn("atom_site_label_seq_id_2", DelegatingIntColumn::new); } /** * An optional identifier of the second of the three atom sites * that define the angle. * * This data item is a pointer to _atom_site.label_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteLabelAsymId2() { return delegate.getColumn("atom_site_label_asym_id_2", DelegatingStrColumn::new); } /** * The identifier of the third of the three atom sites that define * the angle. * * This data item is a pointer to _atom_site.id in the ATOM_SITE * category. * @return StrColumn */ public StrColumn getAtomSiteId3() { return delegate.getColumn("atom_site_id_3", DelegatingStrColumn::new); } /** * An optional identifier of the third of the three atom sites that * define the angle. * * This data item is a pointer to _atom_site.label_alt_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteLabelAltId3() { return delegate.getColumn("atom_site_label_alt_id_3", DelegatingStrColumn::new); } /** * An optional identifier of the third of the three atom sites that * define the angle. * * This data item is a pointer to _atom_site.label_atom_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteLabelAtomId3() { return delegate.getColumn("atom_site_label_atom_id_3", DelegatingStrColumn::new); } /** * An optional identifier of the third of the three atom sites that * define the angle. * * This data item is a pointer to _atom_site.label_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteLabelCompId3() { return delegate.getColumn("atom_site_label_comp_id_3", DelegatingStrColumn::new); } /** * An optional identifier of the third of the three atom sites that * define the angle. * * This data item is a pointer to _atom_site.label_seq_id in the * ATOM_SITE category. * @return IntColumn */ public IntColumn getAtomSiteLabelSeqId3() { return delegate.getColumn("atom_site_label_seq_id_3", DelegatingIntColumn::new); } /** * An optional identifier of the third of the three atom sites that * define the angle. * * This data item is a pointer to _atom_site.label_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteLabelAsymId3() { return delegate.getColumn("atom_site_label_asym_id_3", DelegatingStrColumn::new); } /** * An optional identifier of the first of the three atom sites that * define the angle. * * This data item is a pointer to _atom_site.auth_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteAuthAsymId1() { return delegate.getColumn("atom_site_auth_asym_id_1", DelegatingStrColumn::new); } /** * An optional identifier of the first of the three atom sites that * define the angle. * * This data item is a pointer to _atom_site.auth_atom_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteAuthAtomId1() { return delegate.getColumn("atom_site_auth_atom_id_1", DelegatingStrColumn::new); } /** * An optional identifier of the first of the three atom sites that * define the angle. * * This data item is a pointer to _atom_site.auth_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteAuthCompId1() { return delegate.getColumn("atom_site_auth_comp_id_1", DelegatingStrColumn::new); } /** * An optional identifier of the first of the three atom sites that * define the angle. * * This data item is a pointer to _atom_site.auth_seq_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteAuthSeqId1() { return delegate.getColumn("atom_site_auth_seq_id_1", DelegatingStrColumn::new); } /** * An optional identifier of the second of the three atom sites * that define the angle. * * This data item is a pointer to _atom_site.auth_atom_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteAuthAtomId2() { return delegate.getColumn("atom_site_auth_atom_id_2", DelegatingStrColumn::new); } /** * An optional identifier of the second of the three atom sites * that define the angle. * * This data item is a pointer to _atom_site.auth_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteAuthAsymId2() { return delegate.getColumn("atom_site_auth_asym_id_2", DelegatingStrColumn::new); } /** * An optional identifier of the second of the three atom sites * that define the angle. * * This data item is a pointer to _atom_site.auth_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteAuthCompId2() { return delegate.getColumn("atom_site_auth_comp_id_2", DelegatingStrColumn::new); } /** * An optional identifier of the second of the three atom sites * that define the angle. * * This data item is a pointer to _atom_site.auth_seq_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteAuthSeqId2() { return delegate.getColumn("atom_site_auth_seq_id_2", DelegatingStrColumn::new); } /** * An optional identifier of the third of the three atom sites that * define the angle. * * This data item is a pointer to _atom_site.auth_atom_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteAuthAtomId3() { return delegate.getColumn("atom_site_auth_atom_id_3", DelegatingStrColumn::new); } /** * An optional identifier of the third of the three atom sites that * define the angle. * * This data item is a pointer to _atom_site.auth_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteAuthAsymId3() { return delegate.getColumn("atom_site_auth_asym_id_3", DelegatingStrColumn::new); } /** * An optional identifier of the third of the three atom sites that * define the angle. * * This data item is a pointer to _atom_site.auth_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteAuthCompId3() { return delegate.getColumn("atom_site_auth_comp_id_3", DelegatingStrColumn::new); } /** * An optional identifier of the third of the three atom sites that * define the angle. * * This data item is a pointer to _atom_site.auth_seq_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteAuthSeqId3() { return delegate.getColumn("atom_site_auth_seq_id_3", DelegatingStrColumn::new); } /** * This code signals whether the angle is referred to in a * publication or should be placed in a table of significant angles. * @return StrColumn */ public StrColumn getPublFlag() { return delegate.getColumn("publ_flag", DelegatingStrColumn::new); } /** * The symmetry code of the first of the three atom sites that * define the angle. * @return StrColumn */ public StrColumn getSiteSymmetry1() { return delegate.getColumn("site_symmetry_1", DelegatingStrColumn::new); } /** * The symmetry code of the second of the three atom sites that * define the angle. * @return StrColumn */ public StrColumn getSiteSymmetry2() { return delegate.getColumn("site_symmetry_2", DelegatingStrColumn::new); } /** * The symmetry code of the third of the three atom sites that * define the angle. * @return StrColumn */ public StrColumn getSiteSymmetry3() { return delegate.getColumn("site_symmetry_3", DelegatingStrColumn::new); } /** * Angle in degrees defined by the three sites * _geom_angle.atom_site_id_1, _geom_angle.atom_site_id_2 and * _geom_angle.atom_site_id_3. * @return FloatColumn */ public FloatColumn getValue() { return delegate.getColumn("value", DelegatingFloatColumn::new); } /** * The standard uncertainty (estimated standard deviation) * of _geom_angle.value. * @return FloatColumn */ public FloatColumn getValueEsd() { return delegate.getColumn("value_esd", DelegatingFloatColumn::new); } /** * Pointer to _atom_site.pdbx_PDB_ins_code. * @return StrColumn */ public StrColumn getPdbxAtomSitePDBInsCode1() { return delegate.getColumn("pdbx_atom_site_PDB_ins_code_1", DelegatingStrColumn::new); } /** * Pointer to _atom_site.pdbx_PDB_ins_code. * @return StrColumn */ public StrColumn getPdbxAtomSitePDBInsCode2() { return delegate.getColumn("pdbx_atom_site_PDB_ins_code_2", DelegatingStrColumn::new); } /** * Pointer to _atom_site.pdbx_PDB_ins_code. * @return StrColumn */ public StrColumn getPdbxAtomSitePDBInsCode3() { return delegate.getColumn("pdbx_atom_site_PDB_ins_code_3", DelegatingStrColumn::new); } /** * Pointer to _atom_site.pdbx_PDB_model_num * @return IntColumn */ public IntColumn getPdbxPDBModelNum() { return delegate.getColumn("pdbx_PDB_model_num", DelegatingIntColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/GeomBond.java000066400000000000000000000314151476632315300301600ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the GEOM_BOND category record details about * the bond lengths as calculated from the contents * of the ATOM, CELL and SYMMETRY data. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class GeomBond extends DelegatingCategory { public GeomBond(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "atom_site_id_1": return getAtomSiteId1(); case "atom_site_label_alt_id_1": return getAtomSiteLabelAltId1(); case "atom_site_label_atom_id_1": return getAtomSiteLabelAtomId1(); case "atom_site_label_comp_id_1": return getAtomSiteLabelCompId1(); case "atom_site_label_seq_id_1": return getAtomSiteLabelSeqId1(); case "atom_site_label_asym_id_1": return getAtomSiteLabelAsymId1(); case "atom_site_id_2": return getAtomSiteId2(); case "atom_site_label_alt_id_2": return getAtomSiteLabelAltId2(); case "atom_site_label_atom_id_2": return getAtomSiteLabelAtomId2(); case "atom_site_label_comp_id_2": return getAtomSiteLabelCompId2(); case "atom_site_label_seq_id_2": return getAtomSiteLabelSeqId2(); case "atom_site_label_asym_id_2": return getAtomSiteLabelAsymId2(); case "atom_site_auth_atom_id_1": return getAtomSiteAuthAtomId1(); case "atom_site_auth_asym_id_1": return getAtomSiteAuthAsymId1(); case "atom_site_auth_comp_id_1": return getAtomSiteAuthCompId1(); case "atom_site_auth_seq_id_1": return getAtomSiteAuthSeqId1(); case "atom_site_auth_atom_id_2": return getAtomSiteAuthAtomId2(); case "atom_site_auth_asym_id_2": return getAtomSiteAuthAsymId2(); case "atom_site_auth_comp_id_2": return getAtomSiteAuthCompId2(); case "atom_site_auth_seq_id_2": return getAtomSiteAuthSeqId2(); case "dist": return getDist(); case "dist_esd": return getDistEsd(); case "publ_flag": return getPublFlag(); case "site_symmetry_1": return getSiteSymmetry1(); case "site_symmetry_2": return getSiteSymmetry2(); case "valence": return getValence(); case "pdbx_atom_site_PDB_ins_code_1": return getPdbxAtomSitePDBInsCode1(); case "pdbx_atom_site_PDB_ins_code_2": return getPdbxAtomSitePDBInsCode2(); case "pdbx_PDB_model_num": return getPdbxPDBModelNum(); default: return new DelegatingColumn(column); } } /** * The identifier of the first of the two atom sites that define the * bond. * * This data item is a pointer to _atom_site.id in the ATOM_SITE * category. * @return StrColumn */ public StrColumn getAtomSiteId1() { return delegate.getColumn("atom_site_id_1", DelegatingStrColumn::new); } /** * An optional identifier of the first of the two atom sites that * define the bond. * * This data item is a pointer to _atom_site.label_alt_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteLabelAltId1() { return delegate.getColumn("atom_site_label_alt_id_1", DelegatingStrColumn::new); } /** * An optional identifier of the first of the two atom sites that * define the bond. * * This data item is a pointer to _atom_site.label_atom_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteLabelAtomId1() { return delegate.getColumn("atom_site_label_atom_id_1", DelegatingStrColumn::new); } /** * An optional identifier of the first of the two atom sites that * define the bond. * * This data item is a pointer to _atom_site.label_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteLabelCompId1() { return delegate.getColumn("atom_site_label_comp_id_1", DelegatingStrColumn::new); } /** * An optional identifier of the first of the two atom sites that * define the bond. * * This data item is a pointer to _atom_site.label_seq_id in the * ATOM_SITE category. * @return IntColumn */ public IntColumn getAtomSiteLabelSeqId1() { return delegate.getColumn("atom_site_label_seq_id_1", DelegatingIntColumn::new); } /** * An optional identifier of the first of the two atom sites that * define the bond. * * This data item is a pointer to _atom_site.label_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteLabelAsymId1() { return delegate.getColumn("atom_site_label_asym_id_1", DelegatingStrColumn::new); } /** * The identifier of the second of the two atom sites that define * the bond. * * This data item is a pointer to _atom_site.id in the ATOM_SITE * category. * @return StrColumn */ public StrColumn getAtomSiteId2() { return delegate.getColumn("atom_site_id_2", DelegatingStrColumn::new); } /** * An optional identifier of the second of the two atom sites that * define the bond. * * This data item is a pointer to _atom_site.label_alt_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteLabelAltId2() { return delegate.getColumn("atom_site_label_alt_id_2", DelegatingStrColumn::new); } /** * An optional identifier of the second of the two atom sites that * define the bond. * * This data item is a pointer to _atom_site.label_atom_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteLabelAtomId2() { return delegate.getColumn("atom_site_label_atom_id_2", DelegatingStrColumn::new); } /** * An optional identifier of the second of the two atom sites that * define the bond. * * This data item is a pointer to _atom_site.label_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteLabelCompId2() { return delegate.getColumn("atom_site_label_comp_id_2", DelegatingStrColumn::new); } /** * An optional identifier of the second of the two atom sites that * define the bond. * * This data item is a pointer to _atom_site.label_seq_id in the * ATOM_SITE category. * @return IntColumn */ public IntColumn getAtomSiteLabelSeqId2() { return delegate.getColumn("atom_site_label_seq_id_2", DelegatingIntColumn::new); } /** * An optional identifier of the second of the two atom sites that * define the bond. * * This data item is a pointer to _atom_site.label_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteLabelAsymId2() { return delegate.getColumn("atom_site_label_asym_id_2", DelegatingStrColumn::new); } /** * An optional identifier of the first of the two atom sites that * define the bond. * * This data item is a pointer to _atom_site.auth_atom_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteAuthAtomId1() { return delegate.getColumn("atom_site_auth_atom_id_1", DelegatingStrColumn::new); } /** * An optional identifier of the first of the two atom sites that * define the bond. * * This data item is a pointer to _atom_site.auth_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteAuthAsymId1() { return delegate.getColumn("atom_site_auth_asym_id_1", DelegatingStrColumn::new); } /** * An optional identifier of the first of the two atom sites that * define the bond. * * This data item is a pointer to _atom_site.auth_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteAuthCompId1() { return delegate.getColumn("atom_site_auth_comp_id_1", DelegatingStrColumn::new); } /** * An optional identifier of the first of the two atom sites that * define the bond. * * This data item is a pointer to _atom_site.auth_seq_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteAuthSeqId1() { return delegate.getColumn("atom_site_auth_seq_id_1", DelegatingStrColumn::new); } /** * An optional identifier of the second of the two atom sites that * define the bond. * * This data item is a pointer to _atom_site.auth_atom_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteAuthAtomId2() { return delegate.getColumn("atom_site_auth_atom_id_2", DelegatingStrColumn::new); } /** * An optional identifier of the second of the two atom sites that * define the bond. * * This data item is a pointer to _atom_site.auth_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteAuthAsymId2() { return delegate.getColumn("atom_site_auth_asym_id_2", DelegatingStrColumn::new); } /** * An optional identifier of the second of the two atom sites that * define the bond. * * This data item is a pointer to _atom_site.auth_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteAuthCompId2() { return delegate.getColumn("atom_site_auth_comp_id_2", DelegatingStrColumn::new); } /** * An optional identifier of the second of the two atom sites that * define the bond. * * This data item is a pointer to _atom_site.auth_seq_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteAuthSeqId2() { return delegate.getColumn("atom_site_auth_seq_id_2", DelegatingStrColumn::new); } /** * The intramolecular bond distance in angstroms. * @return FloatColumn */ public FloatColumn getDist() { return delegate.getColumn("dist", DelegatingFloatColumn::new); } /** * The standard uncertainty (estimated standard deviation) * of _geom_bond.dist. * @return FloatColumn */ public FloatColumn getDistEsd() { return delegate.getColumn("dist_esd", DelegatingFloatColumn::new); } /** * This code signals whether the bond distance is referred to in a * publication or should be placed in a list of significant bond * distances. * @return StrColumn */ public StrColumn getPublFlag() { return delegate.getColumn("publ_flag", DelegatingStrColumn::new); } /** * The symmetry code of the first of the two atom sites that * define the bond. * @return StrColumn */ public StrColumn getSiteSymmetry1() { return delegate.getColumn("site_symmetry_1", DelegatingStrColumn::new); } /** * The symmetry code of the second of the two atom sites that * define the bond. * @return StrColumn */ public StrColumn getSiteSymmetry2() { return delegate.getColumn("site_symmetry_2", DelegatingStrColumn::new); } /** * The bond valence calculated from _geom_bond.dist. * @return IntColumn */ public IntColumn getValence() { return delegate.getColumn("valence", DelegatingIntColumn::new); } /** * Pointer to _atom_site.pdbx_PDB_ins_code. * @return StrColumn */ public StrColumn getPdbxAtomSitePDBInsCode1() { return delegate.getColumn("pdbx_atom_site_PDB_ins_code_1", DelegatingStrColumn::new); } /** * Pointer to _atom_site.pdbx_PDB_ins_code. * @return StrColumn */ public StrColumn getPdbxAtomSitePDBInsCode2() { return delegate.getColumn("pdbx_atom_site_PDB_ins_code_2", DelegatingStrColumn::new); } /** * Pointer to _atom_site.pdbx_PDB_model_num * @return IntColumn */ public IntColumn getPdbxPDBModelNum() { return delegate.getColumn("pdbx_PDB_model_num", DelegatingIntColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/GeomContact.java000066400000000000000000000311171476632315300306700ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the GEOM_CONTACT category record details about * interatomic contacts as calculated from the contents * of the ATOM, CELL and SYMMETRY data. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class GeomContact extends DelegatingCategory { public GeomContact(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "atom_site_id_1": return getAtomSiteId1(); case "atom_site_label_alt_id_1": return getAtomSiteLabelAltId1(); case "atom_site_label_atom_id_1": return getAtomSiteLabelAtomId1(); case "atom_site_label_comp_id_1": return getAtomSiteLabelCompId1(); case "atom_site_label_seq_id_1": return getAtomSiteLabelSeqId1(); case "atom_site_label_asym_id_1": return getAtomSiteLabelAsymId1(); case "atom_site_id_2": return getAtomSiteId2(); case "atom_site_label_alt_id_2": return getAtomSiteLabelAltId2(); case "atom_site_label_atom_id_2": return getAtomSiteLabelAtomId2(); case "atom_site_label_comp_id_2": return getAtomSiteLabelCompId2(); case "atom_site_label_seq_id_2": return getAtomSiteLabelSeqId2(); case "atom_site_label_asym_id_2": return getAtomSiteLabelAsymId2(); case "atom_site_auth_atom_id_1": return getAtomSiteAuthAtomId1(); case "atom_site_auth_asym_id_1": return getAtomSiteAuthAsymId1(); case "atom_site_auth_comp_id_1": return getAtomSiteAuthCompId1(); case "atom_site_auth_seq_id_1": return getAtomSiteAuthSeqId1(); case "atom_site_auth_atom_id_2": return getAtomSiteAuthAtomId2(); case "atom_site_auth_asym_id_2": return getAtomSiteAuthAsymId2(); case "atom_site_auth_comp_id_2": return getAtomSiteAuthCompId2(); case "atom_site_auth_seq_id_2": return getAtomSiteAuthSeqId2(); case "dist": return getDist(); case "dist_esd": return getDistEsd(); case "publ_flag": return getPublFlag(); case "site_symmetry_1": return getSiteSymmetry1(); case "site_symmetry_2": return getSiteSymmetry2(); case "pdbx_atom_site_PDB_ins_code_1": return getPdbxAtomSitePDBInsCode1(); case "pdbx_atom_site_PDB_ins_code_2": return getPdbxAtomSitePDBInsCode2(); case "pdbx_PDB_model_num": return getPdbxPDBModelNum(); default: return new DelegatingColumn(column); } } /** * The identifier of the first of the two atom sites that define the * contact. * * This data item is a pointer to _atom_site.id in the ATOM_SITE * category. * @return StrColumn */ public StrColumn getAtomSiteId1() { return delegate.getColumn("atom_site_id_1", DelegatingStrColumn::new); } /** * An optional identifier of the first of the two atom sites that * define the contact. * * This data item is a pointer to _atom_site.label_alt_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteLabelAltId1() { return delegate.getColumn("atom_site_label_alt_id_1", DelegatingStrColumn::new); } /** * An optional identifier of the first of the two atom sites that * define the contact. * * This data item is a pointer to _atom_site.label_atom_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteLabelAtomId1() { return delegate.getColumn("atom_site_label_atom_id_1", DelegatingStrColumn::new); } /** * An optional identifier of the first of the two atom sites that * define the contact. * * This data item is a pointer to _atom_site.label_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteLabelCompId1() { return delegate.getColumn("atom_site_label_comp_id_1", DelegatingStrColumn::new); } /** * An optional identifier of the first of the two atom sites that * define the contact. * * This data item is a pointer to _atom_site.label_seq_id in the * ATOM_SITE category. * @return IntColumn */ public IntColumn getAtomSiteLabelSeqId1() { return delegate.getColumn("atom_site_label_seq_id_1", DelegatingIntColumn::new); } /** * An optional identifier of the first of the two atom sites that * define the contact. * * This data item is a pointer to _atom_site.label_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteLabelAsymId1() { return delegate.getColumn("atom_site_label_asym_id_1", DelegatingStrColumn::new); } /** * The identifier of the second of the two atom sites that define * the contact. * * This data item is a pointer to _atom_site.id in the ATOM_SITE * category. * @return StrColumn */ public StrColumn getAtomSiteId2() { return delegate.getColumn("atom_site_id_2", DelegatingStrColumn::new); } /** * An optional identifier of the second of the two atom sites that * define the contact. * * This data item is a pointer to _atom_site.label_alt_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteLabelAltId2() { return delegate.getColumn("atom_site_label_alt_id_2", DelegatingStrColumn::new); } /** * An optional identifier of the second of the two atom sites that * define the contact. * * This data item is a pointer to _atom_site.label_atom_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteLabelAtomId2() { return delegate.getColumn("atom_site_label_atom_id_2", DelegatingStrColumn::new); } /** * An optional identifier of the second of the two atom sites that * define the contact. * * This data item is a pointer to _atom_site.label_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteLabelCompId2() { return delegate.getColumn("atom_site_label_comp_id_2", DelegatingStrColumn::new); } /** * An optional identifier of the second of the two atom sites that * define the contact. * * This data item is a pointer to _atom_site.label_seq_id in the * ATOM_SITE category. * @return IntColumn */ public IntColumn getAtomSiteLabelSeqId2() { return delegate.getColumn("atom_site_label_seq_id_2", DelegatingIntColumn::new); } /** * An optional identifier of the second of the two atom sites that * define the contact. * * This data item is a pointer to _atom_site.label_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteLabelAsymId2() { return delegate.getColumn("atom_site_label_asym_id_2", DelegatingStrColumn::new); } /** * An optional identifier of the first of the two atom sites that * define the contact. * * This data item is a pointer to _atom_site.auth_atom_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteAuthAtomId1() { return delegate.getColumn("atom_site_auth_atom_id_1", DelegatingStrColumn::new); } /** * An optional identifier of the first of the two atom sites that * define the contact. * * This data item is a pointer to _atom_site.auth_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteAuthAsymId1() { return delegate.getColumn("atom_site_auth_asym_id_1", DelegatingStrColumn::new); } /** * An optional identifier of the first of the two atom sites that * define the contact. * * This data item is a pointer to _atom_site.auth_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteAuthCompId1() { return delegate.getColumn("atom_site_auth_comp_id_1", DelegatingStrColumn::new); } /** * An optional identifier of the first of the two atom sites that * define the contact. * * This data item is a pointer to _atom_site.auth_seq_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteAuthSeqId1() { return delegate.getColumn("atom_site_auth_seq_id_1", DelegatingStrColumn::new); } /** * An optional identifier of the second of the two atom sites that * define the contact. * * This data item is a pointer to _atom_site.auth_atom_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteAuthAtomId2() { return delegate.getColumn("atom_site_auth_atom_id_2", DelegatingStrColumn::new); } /** * An optional identifier of the second of the two atom sites that * define the contact. * * This data item is a pointer to _atom_site.auth_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteAuthAsymId2() { return delegate.getColumn("atom_site_auth_asym_id_2", DelegatingStrColumn::new); } /** * An optional identifier of the second of the two atom sites that * define the contact. * * This data item is a pointer to _atom_site.auth_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteAuthCompId2() { return delegate.getColumn("atom_site_auth_comp_id_2", DelegatingStrColumn::new); } /** * An optional identifier of the second of the two atom sites that * define the contact. * * This data item is a pointer to _atom_site.auth_seq_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteAuthSeqId2() { return delegate.getColumn("atom_site_auth_seq_id_2", DelegatingStrColumn::new); } /** * The interatomic contact distance in angstroms. * @return FloatColumn */ public FloatColumn getDist() { return delegate.getColumn("dist", DelegatingFloatColumn::new); } /** * The standard uncertainty (estimated standard deviation) * of _geom_contact.dist. * @return FloatColumn */ public FloatColumn getDistEsd() { return delegate.getColumn("dist_esd", DelegatingFloatColumn::new); } /** * This code signals whether the contact distance is referred to * in a publication or should be placed in a list of significant * contact distances. * @return StrColumn */ public StrColumn getPublFlag() { return delegate.getColumn("publ_flag", DelegatingStrColumn::new); } /** * The symmetry code of the first of the two atom sites that * define the contact. * @return StrColumn */ public StrColumn getSiteSymmetry1() { return delegate.getColumn("site_symmetry_1", DelegatingStrColumn::new); } /** * The symmetry code of the second of the two atom sites that * define the contact. * @return StrColumn */ public StrColumn getSiteSymmetry2() { return delegate.getColumn("site_symmetry_2", DelegatingStrColumn::new); } /** * Pointer to _atom_site.pdbx_PDB_ins_code. * @return StrColumn */ public StrColumn getPdbxAtomSitePDBInsCode1() { return delegate.getColumn("pdbx_atom_site_PDB_ins_code_1", DelegatingStrColumn::new); } /** * Pointer to _atom_site.pdbx_PDB_ins_code. * @return StrColumn */ public StrColumn getPdbxAtomSitePDBInsCode2() { return delegate.getColumn("pdbx_atom_site_PDB_ins_code_2", DelegatingStrColumn::new); } /** * Pointer to _atom_site.pdbx_PDB_model_num * @return IntColumn */ public IntColumn getPdbxPDBModelNum() { return delegate.getColumn("pdbx_PDB_model_num", DelegatingIntColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/GeomHbond.java000066400000000000000000000450631476632315300303340ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the GEOM_HBOND category record details about * hydrogen bonds as calculated from the contents of the ATOM, * CELL and SYMMETRY data. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class GeomHbond extends DelegatingCategory { public GeomHbond(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "angle_DHA": return getAngleDHA(); case "angle_DHA_esd": return getAngleDHAEsd(); case "atom_site_id_A": return getAtomSiteIdA(); case "atom_site_label_alt_id_A": return getAtomSiteLabelAltIdA(); case "atom_site_label_asym_id_A": return getAtomSiteLabelAsymIdA(); case "atom_site_label_atom_id_A": return getAtomSiteLabelAtomIdA(); case "atom_site_label_comp_id_A": return getAtomSiteLabelCompIdA(); case "atom_site_label_seq_id_A": return getAtomSiteLabelSeqIdA(); case "atom_site_id_D": return getAtomSiteIdD(); case "atom_site_label_alt_id_D": return getAtomSiteLabelAltIdD(); case "atom_site_label_asym_id_D": return getAtomSiteLabelAsymIdD(); case "atom_site_label_atom_id_D": return getAtomSiteLabelAtomIdD(); case "atom_site_label_comp_id_D": return getAtomSiteLabelCompIdD(); case "atom_site_label_seq_id_D": return getAtomSiteLabelSeqIdD(); case "atom_site_id_H": return getAtomSiteIdH(); case "atom_site_label_alt_id_H": return getAtomSiteLabelAltIdH(); case "atom_site_label_asym_id_H": return getAtomSiteLabelAsymIdH(); case "atom_site_label_atom_id_H": return getAtomSiteLabelAtomIdH(); case "atom_site_label_comp_id_H": return getAtomSiteLabelCompIdH(); case "atom_site_label_seq_id_H": return getAtomSiteLabelSeqIdH(); case "atom_site_auth_asym_id_A": return getAtomSiteAuthAsymIdA(); case "atom_site_auth_atom_id_A": return getAtomSiteAuthAtomIdA(); case "atom_site_auth_comp_id_A": return getAtomSiteAuthCompIdA(); case "atom_site_auth_seq_id_A": return getAtomSiteAuthSeqIdA(); case "atom_site_auth_asym_id_D": return getAtomSiteAuthAsymIdD(); case "atom_site_auth_atom_id_D": return getAtomSiteAuthAtomIdD(); case "atom_site_auth_comp_id_D": return getAtomSiteAuthCompIdD(); case "atom_site_auth_seq_id_D": return getAtomSiteAuthSeqIdD(); case "atom_site_auth_asym_id_H": return getAtomSiteAuthAsymIdH(); case "atom_site_auth_atom_id_H": return getAtomSiteAuthAtomIdH(); case "atom_site_auth_comp_id_H": return getAtomSiteAuthCompIdH(); case "atom_site_auth_seq_id_H": return getAtomSiteAuthSeqIdH(); case "dist_DA": return getDistDA(); case "dist_DA_esd": return getDistDAEsd(); case "dist_DH": return getDistDH(); case "dist_DH_esd": return getDistDHEsd(); case "dist_HA": return getDistHA(); case "dist_HA_esd": return getDistHAEsd(); case "publ_flag": return getPublFlag(); case "site_symmetry_A": return getSiteSymmetryA(); case "site_symmetry_D": return getSiteSymmetryD(); case "site_symmetry_H": return getSiteSymmetryH(); default: return new DelegatingColumn(column); } } /** * The angle in degrees defined by the donor-, hydrogen- and * acceptor-atom sites in a hydrogen bond. * @return FloatColumn */ public FloatColumn getAngleDHA() { return delegate.getColumn("angle_DHA", DelegatingFloatColumn::new); } /** * The standard uncertainty (estimated standard deviation) * of _geom_hbond.angle_DHA. * @return FloatColumn */ public FloatColumn getAngleDHAEsd() { return delegate.getColumn("angle_DHA_esd", DelegatingFloatColumn::new); } /** * The identifier of the acceptor-atom site that defines the * hydrogen bond. * * This data item is a pointer to _atom_site.id in the ATOM_SITE * category. * @return StrColumn */ public StrColumn getAtomSiteIdA() { return delegate.getColumn("atom_site_id_A", DelegatingStrColumn::new); } /** * An optional identifier of the acceptor-atom site that defines * the hydrogen bond. * * This data item is a pointer to _atom_site.label_alt_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteLabelAltIdA() { return delegate.getColumn("atom_site_label_alt_id_A", DelegatingStrColumn::new); } /** * An optional identifier of the acceptor-atom site that defines * the hydrogen bond. * * This data item is a pointer to _atom_site.label_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteLabelAsymIdA() { return delegate.getColumn("atom_site_label_asym_id_A", DelegatingStrColumn::new); } /** * An optional identifier of the acceptor-atom site that defines * the hydrogen bond. * * This data item is a pointer to _atom_site.label_atom_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteLabelAtomIdA() { return delegate.getColumn("atom_site_label_atom_id_A", DelegatingStrColumn::new); } /** * An optional identifier of the acceptor-atom site that defines * the hydrogen bond. * * This data item is a pointer to _atom_site.label_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteLabelCompIdA() { return delegate.getColumn("atom_site_label_comp_id_A", DelegatingStrColumn::new); } /** * An optional identifier of the acceptor-atom site that defines * the hydrogen bond. * * This data item is a pointer to _atom_site.label_seq_id in the * ATOM_SITE category. * @return IntColumn */ public IntColumn getAtomSiteLabelSeqIdA() { return delegate.getColumn("atom_site_label_seq_id_A", DelegatingIntColumn::new); } /** * The identifier of the donor-atom site that defines the hydrogen * bond. * * This data item is a pointer to _atom_site.id in the ATOM_SITE * category. * @return StrColumn */ public StrColumn getAtomSiteIdD() { return delegate.getColumn("atom_site_id_D", DelegatingStrColumn::new); } /** * An optional identifier of the donor-atom site that defines * the hydrogen bond. * * This data item is a pointer to _atom_site.label_alt_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteLabelAltIdD() { return delegate.getColumn("atom_site_label_alt_id_D", DelegatingStrColumn::new); } /** * An optional identifier of the donor-atom site that defines * the hydrogen bond. * * This data item is a pointer to _atom_site.label_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteLabelAsymIdD() { return delegate.getColumn("atom_site_label_asym_id_D", DelegatingStrColumn::new); } /** * An optional identifier of the donor-atom site that defines * the hydrogen bond. * * This data item is a pointer to _atom_site.label_atom_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteLabelAtomIdD() { return delegate.getColumn("atom_site_label_atom_id_D", DelegatingStrColumn::new); } /** * An optional identifier of the donor-atom site that defines * the hydrogen bond. * * This data item is a pointer to _atom_site.label_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteLabelCompIdD() { return delegate.getColumn("atom_site_label_comp_id_D", DelegatingStrColumn::new); } /** * An optional identifier of the donor-atom site that defines * the hydrogen bond. * * This data item is a pointer to _atom_site.label_seq_id in the * ATOM_SITE category. * @return IntColumn */ public IntColumn getAtomSiteLabelSeqIdD() { return delegate.getColumn("atom_site_label_seq_id_D", DelegatingIntColumn::new); } /** * The identifier of the hydrogen-atom site that defines the * hydrogen bond. * * This data item is a pointer to _atom_site.id in the ATOM_SITE * category. * @return StrColumn */ public StrColumn getAtomSiteIdH() { return delegate.getColumn("atom_site_id_H", DelegatingStrColumn::new); } /** * An optional identifier of the hydrogen-atom site that defines * the hydrogen bond. * * This data item is a pointer to _atom_site.label_alt_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteLabelAltIdH() { return delegate.getColumn("atom_site_label_alt_id_H", DelegatingStrColumn::new); } /** * An optional identifier of the hydrogen-atom site that defines * the hydrogen bond. * * This data item is a pointer to _atom_site.label_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteLabelAsymIdH() { return delegate.getColumn("atom_site_label_asym_id_H", DelegatingStrColumn::new); } /** * An optional identifier of the hydrogen-atom site that defines * the hydrogen bond. * * This data item is a pointer to _atom_site.label_atom_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteLabelAtomIdH() { return delegate.getColumn("atom_site_label_atom_id_H", DelegatingStrColumn::new); } /** * An optional identifier of the hydrogen-atom site that defines * the hydrogen bond. * * This data item is a pointer to _atom_site.label_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteLabelCompIdH() { return delegate.getColumn("atom_site_label_comp_id_H", DelegatingStrColumn::new); } /** * An optional identifier of the hydrogen-atom site that defines * the hydrogen bond. * * This data item is a pointer to _atom_site.label_seq_id in the * ATOM_SITE category. * @return IntColumn */ public IntColumn getAtomSiteLabelSeqIdH() { return delegate.getColumn("atom_site_label_seq_id_H", DelegatingIntColumn::new); } /** * An optional identifier of the acceptor-atom site that defines * the hydrogen bond. * * This data item is a pointer to _atom_site.auth_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteAuthAsymIdA() { return delegate.getColumn("atom_site_auth_asym_id_A", DelegatingStrColumn::new); } /** * An optional identifier of the acceptor-atom site that defines * the hydrogen bond. * * This data item is a pointer to _atom_site.auth_atom_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteAuthAtomIdA() { return delegate.getColumn("atom_site_auth_atom_id_A", DelegatingStrColumn::new); } /** * An optional identifier of the acceptor-atom site that defines * the hydrogen bond. * * This data item is a pointer to _atom_site.auth_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteAuthCompIdA() { return delegate.getColumn("atom_site_auth_comp_id_A", DelegatingStrColumn::new); } /** * An optional identifier of the acceptor-atom site that defines * the hydrogen bond. * * This data item is a pointer to _atom_site.auth_seq_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteAuthSeqIdA() { return delegate.getColumn("atom_site_auth_seq_id_A", DelegatingStrColumn::new); } /** * An optional identifier of the donor-atom site that defines * the hydrogen bond. * * This data item is a pointer to _atom_site.auth_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteAuthAsymIdD() { return delegate.getColumn("atom_site_auth_asym_id_D", DelegatingStrColumn::new); } /** * An optional identifier of the donor-atom site that defines * the hydrogen bond. * * This data item is a pointer to _atom_site.auth_atom_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteAuthAtomIdD() { return delegate.getColumn("atom_site_auth_atom_id_D", DelegatingStrColumn::new); } /** * An optional identifier of the donor-atom site that defines * the hydrogen bond. * * This data item is a pointer to _atom_site.auth_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteAuthCompIdD() { return delegate.getColumn("atom_site_auth_comp_id_D", DelegatingStrColumn::new); } /** * An optional identifier of the donor-atom site that defines * the hydrogen bond. * * This data item is a pointer to _atom_site.auth_seq_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteAuthSeqIdD() { return delegate.getColumn("atom_site_auth_seq_id_D", DelegatingStrColumn::new); } /** * An optional identifier of the hydrogen-atom site that defines * the hydrogen bond. * * This data item is a pointer to _atom_site.auth_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteAuthAsymIdH() { return delegate.getColumn("atom_site_auth_asym_id_H", DelegatingStrColumn::new); } /** * An optional identifier of the hydrogen-atom site that defines * the hydrogen bond. * * This data item is a pointer to _atom_site.auth_atom_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteAuthAtomIdH() { return delegate.getColumn("atom_site_auth_atom_id_H", DelegatingStrColumn::new); } /** * An optional identifier of the hydrogen-atom site that defines * the hydrogen bond. * * This data item is a pointer to _atom_site.auth_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteAuthCompIdH() { return delegate.getColumn("atom_site_auth_comp_id_H", DelegatingStrColumn::new); } /** * An optional identifier of the hydrogen-atom site that defines * the hydrogen bond. * * This data item is a pointer to _atom_site.auth_seq_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteAuthSeqIdH() { return delegate.getColumn("atom_site_auth_seq_id_H", DelegatingStrColumn::new); } /** * The distance in angstroms between the donor- and acceptor-atom * sites in a hydrogen bond. * @return FloatColumn */ public FloatColumn getDistDA() { return delegate.getColumn("dist_DA", DelegatingFloatColumn::new); } /** * The standard uncertainty (estimated standard deviation) * in angstroms of _geom_hbond.dist_DA. * @return FloatColumn */ public FloatColumn getDistDAEsd() { return delegate.getColumn("dist_DA_esd", DelegatingFloatColumn::new); } /** * The distance in angstroms between the donor- and hydrogen-atom * sites in a hydrogen bond. * @return FloatColumn */ public FloatColumn getDistDH() { return delegate.getColumn("dist_DH", DelegatingFloatColumn::new); } /** * The standard uncertainty (estimated standard deviation) * in angstroms of _geom_hbond.dist_DH. * @return FloatColumn */ public FloatColumn getDistDHEsd() { return delegate.getColumn("dist_DH_esd", DelegatingFloatColumn::new); } /** * The distance in angstroms between the hydrogen- and acceptor- * atom sites in a hydrogen bond. * @return FloatColumn */ public FloatColumn getDistHA() { return delegate.getColumn("dist_HA", DelegatingFloatColumn::new); } /** * The standard uncertainty (estimated standard deviation) * in angstroms of _geom_hbond.dist_HA. * @return FloatColumn */ public FloatColumn getDistHAEsd() { return delegate.getColumn("dist_HA_esd", DelegatingFloatColumn::new); } /** * This code signals whether the hydrogen-bond information is * referred to in a publication or should be placed in a table of * significant hydrogen-bond geometry. * @return StrColumn */ public StrColumn getPublFlag() { return delegate.getColumn("publ_flag", DelegatingStrColumn::new); } /** * The symmetry code of the acceptor-atom site that defines the * hydrogen bond. * @return StrColumn */ public StrColumn getSiteSymmetryA() { return delegate.getColumn("site_symmetry_A", DelegatingStrColumn::new); } /** * The symmetry code of the donor-atom site that defines the * hydrogen bond. * @return StrColumn */ public StrColumn getSiteSymmetryD() { return delegate.getColumn("site_symmetry_D", DelegatingStrColumn::new); } /** * The symmetry code of the hydrogen-atom site that defines the * hydrogen bond. * @return StrColumn */ public StrColumn getSiteSymmetryH() { return delegate.getColumn("site_symmetry_H", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/GeomTorsion.java000066400000000000000000000577251476632315300307470ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the GEOM_TORSION category record details about * torsion angles as calculated from the * contents of the ATOM, CELL and SYMMETRY data. * * The vector direction _geom_torsion.atom_site_id_2 to * _geom_torsion.atom_site_id_3 is the viewing direction, and the * torsion angle is the angle of twist required to superimpose the * projection of the vector between site 2 and site 1 onto the * projection of the vector between site 3 and site 4. Clockwise * torsions are positive, anticlockwise torsions are negative. * * Ref: Klyne, W. & Prelog, V. (1960). Experientia, 16, 521-523. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class GeomTorsion extends DelegatingCategory { public GeomTorsion(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "atom_site_id_1": return getAtomSiteId1(); case "atom_site_label_alt_id_1": return getAtomSiteLabelAltId1(); case "atom_site_label_atom_id_1": return getAtomSiteLabelAtomId1(); case "atom_site_label_comp_id_1": return getAtomSiteLabelCompId1(); case "atom_site_label_seq_id_1": return getAtomSiteLabelSeqId1(); case "atom_site_label_asym_id_1": return getAtomSiteLabelAsymId1(); case "atom_site_id_2": return getAtomSiteId2(); case "atom_site_label_alt_id_2": return getAtomSiteLabelAltId2(); case "atom_site_label_atom_id_2": return getAtomSiteLabelAtomId2(); case "atom_site_label_comp_id_2": return getAtomSiteLabelCompId2(); case "atom_site_label_seq_id_2": return getAtomSiteLabelSeqId2(); case "atom_site_label_asym_id_2": return getAtomSiteLabelAsymId2(); case "atom_site_id_3": return getAtomSiteId3(); case "atom_site_label_alt_id_3": return getAtomSiteLabelAltId3(); case "atom_site_label_atom_id_3": return getAtomSiteLabelAtomId3(); case "atom_site_label_comp_id_3": return getAtomSiteLabelCompId3(); case "atom_site_label_seq_id_3": return getAtomSiteLabelSeqId3(); case "atom_site_label_asym_id_3": return getAtomSiteLabelAsymId3(); case "atom_site_id_4": return getAtomSiteId4(); case "atom_site_label_alt_id_4": return getAtomSiteLabelAltId4(); case "atom_site_label_atom_id_4": return getAtomSiteLabelAtomId4(); case "atom_site_label_comp_id_4": return getAtomSiteLabelCompId4(); case "atom_site_label_seq_id_4": return getAtomSiteLabelSeqId4(); case "atom_site_label_asym_id_4": return getAtomSiteLabelAsymId4(); case "atom_site_auth_atom_id_1": return getAtomSiteAuthAtomId1(); case "atom_site_auth_asym_id_1": return getAtomSiteAuthAsymId1(); case "atom_site_auth_comp_id_1": return getAtomSiteAuthCompId1(); case "atom_site_auth_seq_id_1": return getAtomSiteAuthSeqId1(); case "atom_site_auth_atom_id_2": return getAtomSiteAuthAtomId2(); case "atom_site_auth_asym_id_2": return getAtomSiteAuthAsymId2(); case "atom_site_auth_comp_id_2": return getAtomSiteAuthCompId2(); case "atom_site_auth_seq_id_2": return getAtomSiteAuthSeqId2(); case "atom_site_auth_atom_id_3": return getAtomSiteAuthAtomId3(); case "atom_site_auth_asym_id_3": return getAtomSiteAuthAsymId3(); case "atom_site_auth_comp_id_3": return getAtomSiteAuthCompId3(); case "atom_site_auth_seq_id_3": return getAtomSiteAuthSeqId3(); case "atom_site_auth_atom_id_4": return getAtomSiteAuthAtomId4(); case "atom_site_auth_asym_id_4": return getAtomSiteAuthAsymId4(); case "atom_site_auth_comp_id_4": return getAtomSiteAuthCompId4(); case "atom_site_auth_seq_id_4": return getAtomSiteAuthSeqId4(); case "publ_flag": return getPublFlag(); case "site_symmetry_1": return getSiteSymmetry1(); case "site_symmetry_2": return getSiteSymmetry2(); case "site_symmetry_3": return getSiteSymmetry3(); case "site_symmetry_4": return getSiteSymmetry4(); case "value": return getValue(); case "value_esd": return getValueEsd(); case "pdbx_atom_site_PDB_ins_code_1": return getPdbxAtomSitePDBInsCode1(); case "pdbx_atom_site_PDB_ins_code_2": return getPdbxAtomSitePDBInsCode2(); case "pdbx_atom_site_PDB_ins_code_3": return getPdbxAtomSitePDBInsCode3(); case "pdbx_atom_site_PDB_ins_code_4": return getPdbxAtomSitePDBInsCode4(); case "pdbx_PDB_model_num": return getPdbxPDBModelNum(); default: return new DelegatingColumn(column); } } /** * The identifier of the first of the four atom sites that define * the torsion angle. * * This data item is a pointer to _atom_site.id in the ATOM_SITE * category. * @return StrColumn */ public StrColumn getAtomSiteId1() { return delegate.getColumn("atom_site_id_1", DelegatingStrColumn::new); } /** * An optional identifier of the first of the four atom sites that * define the torsion angle. * * This data item is a pointer to _atom_site.label_alt_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteLabelAltId1() { return delegate.getColumn("atom_site_label_alt_id_1", DelegatingStrColumn::new); } /** * An optional identifier of the first of the four atom sites that * define the torsion angle. * * This data item is a pointer to _atom_site.label_atom_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteLabelAtomId1() { return delegate.getColumn("atom_site_label_atom_id_1", DelegatingStrColumn::new); } /** * An optional identifier of the first of the four atom sites that * define the torsion angle. * * This data item is a pointer to _atom_site.label_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteLabelCompId1() { return delegate.getColumn("atom_site_label_comp_id_1", DelegatingStrColumn::new); } /** * An optional identifier of the first of the four atom sites that * define the torsion angle. * * This data item is a pointer to _atom_site.label_seq_id in the * ATOM_SITE category. * @return IntColumn */ public IntColumn getAtomSiteLabelSeqId1() { return delegate.getColumn("atom_site_label_seq_id_1", DelegatingIntColumn::new); } /** * An optional identifier of the first of the four atom sites that * define the torsion angle. * * This data item is a pointer to _atom_site.label_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteLabelAsymId1() { return delegate.getColumn("atom_site_label_asym_id_1", DelegatingStrColumn::new); } /** * The identifier of the second of the four atom sites that define * the torsion angle. * * This data item is a pointer to _atom_site.id in the ATOM_SITE * category. * @return StrColumn */ public StrColumn getAtomSiteId2() { return delegate.getColumn("atom_site_id_2", DelegatingStrColumn::new); } /** * An optional identifier of the second of the four atom sites that * define the torsion angle. * * This data item is a pointer to _atom_site.label_alt_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteLabelAltId2() { return delegate.getColumn("atom_site_label_alt_id_2", DelegatingStrColumn::new); } /** * An optional identifier of the second of the four atom sites that * define the torsion angle. * * This data item is a pointer to _atom_site.label_atom_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteLabelAtomId2() { return delegate.getColumn("atom_site_label_atom_id_2", DelegatingStrColumn::new); } /** * An optional identifier of the second of the four atom sites that * define the torsion angle. * * This data item is a pointer to _atom_site.label_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteLabelCompId2() { return delegate.getColumn("atom_site_label_comp_id_2", DelegatingStrColumn::new); } /** * An optional identifier of the second of the four atom sites that * define the torsion angle. * * This data item is a pointer to _atom_site.label_seq_id in the * ATOM_SITE category. * @return IntColumn */ public IntColumn getAtomSiteLabelSeqId2() { return delegate.getColumn("atom_site_label_seq_id_2", DelegatingIntColumn::new); } /** * An optional identifier of the second of the four atom sites that * define the torsion angle. * * This data item is a pointer to _atom_site.label_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteLabelAsymId2() { return delegate.getColumn("atom_site_label_asym_id_2", DelegatingStrColumn::new); } /** * The identifier of the third of the four atom sites that define * the torsion angle. * * This data item is a pointer to _atom_site.id in the ATOM_SITE * category. * @return StrColumn */ public StrColumn getAtomSiteId3() { return delegate.getColumn("atom_site_id_3", DelegatingStrColumn::new); } /** * An optional identifier of the third of the four atom sites that * define the torsion angle. * * This data item is a pointer to _atom_site.label_alt_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteLabelAltId3() { return delegate.getColumn("atom_site_label_alt_id_3", DelegatingStrColumn::new); } /** * An optional identifier of the third of the four atom sites that * define the torsion angle. * * This data item is a pointer to _atom_site.label_atom_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteLabelAtomId3() { return delegate.getColumn("atom_site_label_atom_id_3", DelegatingStrColumn::new); } /** * An optional identifier of the third of the four atom sites that * define the torsion angle. * * This data item is a pointer to _atom_site.label_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteLabelCompId3() { return delegate.getColumn("atom_site_label_comp_id_3", DelegatingStrColumn::new); } /** * An optional identifier of the third of the four atom sites that * define the torsion angle. * * This data item is a pointer to _atom_site.label_seq_id in the * ATOM_SITE category. * @return IntColumn */ public IntColumn getAtomSiteLabelSeqId3() { return delegate.getColumn("atom_site_label_seq_id_3", DelegatingIntColumn::new); } /** * An optional identifier of the third of the four atom sites that * define the torsion angle. * * This data item is a pointer to _atom_site.label_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteLabelAsymId3() { return delegate.getColumn("atom_site_label_asym_id_3", DelegatingStrColumn::new); } /** * The identifier of the fourth of the four atom sites that define * the torsion angle. * * This data item is a pointer to _atom_site.id in the ATOM_SITE * category. * @return StrColumn */ public StrColumn getAtomSiteId4() { return delegate.getColumn("atom_site_id_4", DelegatingStrColumn::new); } /** * An optional identifier of the fourth of the four atom sites that * define the torsion angle. * * This data item is a pointer to _atom_site.label_alt_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteLabelAltId4() { return delegate.getColumn("atom_site_label_alt_id_4", DelegatingStrColumn::new); } /** * An optional identifier of the fourth of the four atom sites that * define the torsion angle. * * This data item is a pointer to _atom_site.label_atom_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteLabelAtomId4() { return delegate.getColumn("atom_site_label_atom_id_4", DelegatingStrColumn::new); } /** * An optional identifier of the fourth of the four atom sites that * define the torsion angle. * * This data item is a pointer to _atom_site.label_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteLabelCompId4() { return delegate.getColumn("atom_site_label_comp_id_4", DelegatingStrColumn::new); } /** * An optional identifier of the fourth of the four atom sites that * define the torsion angle. * * This data item is a pointer to _atom_site.label_seq_id in the * ATOM_SITE category. * @return IntColumn */ public IntColumn getAtomSiteLabelSeqId4() { return delegate.getColumn("atom_site_label_seq_id_4", DelegatingIntColumn::new); } /** * An optional identifier of the fourth of the four atom sites that * define the torsion angle. * * This data item is a pointer to _atom_site.label_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteLabelAsymId4() { return delegate.getColumn("atom_site_label_asym_id_4", DelegatingStrColumn::new); } /** * An optional identifier of the first of the four atom sites that * define the torsion angle. * * This data item is a pointer to _atom_site.auth_atom_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteAuthAtomId1() { return delegate.getColumn("atom_site_auth_atom_id_1", DelegatingStrColumn::new); } /** * An optional identifier of the first of the four atom sites that * define the torsion angle. * * This data item is a pointer to _atom_site.auth_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteAuthAsymId1() { return delegate.getColumn("atom_site_auth_asym_id_1", DelegatingStrColumn::new); } /** * An optional identifier of the first of the four atom sites that * define the torsion angle. * * This data item is a pointer to _atom_site.auth_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteAuthCompId1() { return delegate.getColumn("atom_site_auth_comp_id_1", DelegatingStrColumn::new); } /** * An optional identifier of the first of the four atom sites that * define the torsion angle. * * This data item is a pointer to _atom_site.auth_seq_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteAuthSeqId1() { return delegate.getColumn("atom_site_auth_seq_id_1", DelegatingStrColumn::new); } /** * An optional identifier of the second of the four atom sites that * define the torsion angle. * * This data item is a pointer to _atom_site.auth_atom_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteAuthAtomId2() { return delegate.getColumn("atom_site_auth_atom_id_2", DelegatingStrColumn::new); } /** * An optional identifier of the second of the four atom sites that * define the torsion angle. * * This data item is a pointer to _atom_site.auth_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteAuthAsymId2() { return delegate.getColumn("atom_site_auth_asym_id_2", DelegatingStrColumn::new); } /** * An optional identifier of the second of the four atom sites that * define the torsion angle. * * This data item is a pointer to _atom_site.auth_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteAuthCompId2() { return delegate.getColumn("atom_site_auth_comp_id_2", DelegatingStrColumn::new); } /** * An optional identifier of the second of the four atom sites that * define the torsion angle. * * This data item is a pointer to _atom_site.auth_seq_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteAuthSeqId2() { return delegate.getColumn("atom_site_auth_seq_id_2", DelegatingStrColumn::new); } /** * An optional identifier of the third of the four atom sites that * define the torsion angle. * * This data item is a pointer to _atom_site.auth_atom_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteAuthAtomId3() { return delegate.getColumn("atom_site_auth_atom_id_3", DelegatingStrColumn::new); } /** * An optional identifier of the third of the four atom sites that * define the torsion angle. * * This data item is a pointer to _atom_site.auth_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteAuthAsymId3() { return delegate.getColumn("atom_site_auth_asym_id_3", DelegatingStrColumn::new); } /** * An optional identifier of the third of the four atom sites that * define the torsion angle. * * This data item is a pointer to _atom_site.auth_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteAuthCompId3() { return delegate.getColumn("atom_site_auth_comp_id_3", DelegatingStrColumn::new); } /** * An optional identifier of the third of the four atom sites that * define the torsion angle. * * This data item is a pointer to _atom_site.auth_seq_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteAuthSeqId3() { return delegate.getColumn("atom_site_auth_seq_id_3", DelegatingStrColumn::new); } /** * An optional identifier of the fourth of the four atom sites that * define the torsion angle. * * This data item is a pointer to _atom_site.auth_atom_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteAuthAtomId4() { return delegate.getColumn("atom_site_auth_atom_id_4", DelegatingStrColumn::new); } /** * An optional identifier of the fourth of the four atom sites that * define the torsion angle. * * This data item is a pointer to _atom_site.auth_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteAuthAsymId4() { return delegate.getColumn("atom_site_auth_asym_id_4", DelegatingStrColumn::new); } /** * An optional identifier of the fourth of the four atom sites that * define the torsion angle. * * This data item is a pointer to _atom_site.auth_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteAuthCompId4() { return delegate.getColumn("atom_site_auth_comp_id_4", DelegatingStrColumn::new); } /** * An optional identifier of the fourth of the four atom sites that * define the torsion angle. * * This data item is a pointer to _atom_site.auth_seq_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteAuthSeqId4() { return delegate.getColumn("atom_site_auth_seq_id_4", DelegatingStrColumn::new); } /** * This code signals whether the torsion angle is referred to in a * publication or should be placed in a table of significant * torsion angles. * @return StrColumn */ public StrColumn getPublFlag() { return delegate.getColumn("publ_flag", DelegatingStrColumn::new); } /** * The symmetry code of the first of the four atom sites that * define the torsion angle. * @return StrColumn */ public StrColumn getSiteSymmetry1() { return delegate.getColumn("site_symmetry_1", DelegatingStrColumn::new); } /** * The symmetry code of the second of the four atom sites that * define the torsion angle. * @return StrColumn */ public StrColumn getSiteSymmetry2() { return delegate.getColumn("site_symmetry_2", DelegatingStrColumn::new); } /** * The symmetry code of the third of the four atom sites that * define the torsion angle. * @return StrColumn */ public StrColumn getSiteSymmetry3() { return delegate.getColumn("site_symmetry_3", DelegatingStrColumn::new); } /** * The symmetry code of the fourth of the four atom sites that * define the torsion angle. * @return StrColumn */ public StrColumn getSiteSymmetry4() { return delegate.getColumn("site_symmetry_4", DelegatingStrColumn::new); } /** * The value of the torsion angle in degrees. * @return FloatColumn */ public FloatColumn getValue() { return delegate.getColumn("value", DelegatingFloatColumn::new); } /** * The standard uncertainty (estimated standard deviation) * of _geom_torsion.value. * @return FloatColumn */ public FloatColumn getValueEsd() { return delegate.getColumn("value_esd", DelegatingFloatColumn::new); } /** * Pointer to _atom_site.pdbx_PDB_ins_code. * @return StrColumn */ public StrColumn getPdbxAtomSitePDBInsCode1() { return delegate.getColumn("pdbx_atom_site_PDB_ins_code_1", DelegatingStrColumn::new); } /** * Pointer to _atom_site.pdbx_PDB_ins_code. * @return StrColumn */ public StrColumn getPdbxAtomSitePDBInsCode2() { return delegate.getColumn("pdbx_atom_site_PDB_ins_code_2", DelegatingStrColumn::new); } /** * Pointer to _atom_site.pdbx_PDB_ins_code. * @return StrColumn */ public StrColumn getPdbxAtomSitePDBInsCode3() { return delegate.getColumn("pdbx_atom_site_PDB_ins_code_3", DelegatingStrColumn::new); } /** * Pointer to _atom_site.pdbx_PDB_ins_code. * @return StrColumn */ public StrColumn getPdbxAtomSitePDBInsCode4() { return delegate.getColumn("pdbx_atom_site_PDB_ins_code_4", DelegatingStrColumn::new); } /** * Pointer to _atom_site.pdbx_PDB_model_num * @return IntColumn */ public IntColumn getPdbxPDBModelNum() { return delegate.getColumn("pdbx_PDB_model_num", DelegatingIntColumn::new); } }Ihm2demClassAverageFitting.java000066400000000000000000000156601476632315300335060ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mmpackage org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the IHM_2DEM_CLASS_AVERAGE_FITTING category records the * details of the fitting of the model to the 2DEM class averages * used in the IHM modeling. The following conventions are recommended * while generating the rotation matrix and translation vector for * transformation. * * - The model is rotated and translated to fit to the 2DEM image. * - The 2DEM image should be in the XY plane. * - The lower left image corner (image pixel index 0,0) should be at x,y,z = (0,0,0). * - The 2D image is scaled by the _ihm_2dem_class_average_restraint.pixel_size_width * and _ihm_2dem_class_average_restraint.pixel_size_height from the * IHM_2DEM_CLASS_AVERAGE_RESTRAINT table. * - The transformation is applied after the scaling and hence the translation vector * should account for the scaling. * - There are no specifications for Z translations i.e., how far the image should be * from the model while projecting. It may be set to zero. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class Ihm2demClassAverageFitting extends DelegatingCategory { public Ihm2demClassAverageFitting(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "restraint_id": return getRestraintId(); case "model_id": return getModelId(); case "cross_correlation_coefficient": return getCrossCorrelationCoefficient(); case "rot_matrix[1][1]": return getRotMatrix11(); case "rot_matrix[2][1]": return getRotMatrix21(); case "rot_matrix[3][1]": return getRotMatrix31(); case "rot_matrix[1][2]": return getRotMatrix12(); case "rot_matrix[2][2]": return getRotMatrix22(); case "rot_matrix[3][2]": return getRotMatrix32(); case "rot_matrix[1][3]": return getRotMatrix13(); case "rot_matrix[2][3]": return getRotMatrix23(); case "rot_matrix[3][3]": return getRotMatrix33(); case "tr_vector[1]": return getTrVector1(); case "tr_vector[2]": return getTrVector2(); case "tr_vector[3]": return getTrVector3(); default: return new DelegatingColumn(column); } } /** * A unique identifier for the 2dem class average fitting data. * @return IntColumn */ public IntColumn getId() { return delegate.getColumn("id", DelegatingIntColumn::new); } /** * Identifier to the 2dem class average restraint. * This data item is a pointer to the _ihm_2dem_class_average_restraint.id in the * IHM_2DEM_CLASS_AVERAGE_RESTRAINT category. * @return IntColumn */ public IntColumn getRestraintId() { return delegate.getColumn("restraint_id", DelegatingIntColumn::new); } /** * The model number corresponding to the 2DEM fitting result presented. * This data item is a pointer to _ihm_model_list.model_id in the * IHM_MODEL_LIST category. * @return IntColumn */ public IntColumn getModelId() { return delegate.getColumn("model_id", DelegatingIntColumn::new); } /** * The cross correlation coefficient corresponding to the model to image fitting. * @return FloatColumn */ public FloatColumn getCrossCorrelationCoefficient() { return delegate.getColumn("cross_correlation_coefficient", DelegatingFloatColumn::new); } /** * Data item of the rotation matrix used in the fitting of the model to the image. * @return FloatColumn */ public FloatColumn getRotMatrix11() { return delegate.getColumn("rot_matrix[1][1]", DelegatingFloatColumn::new); } /** * Data item of the rotation matrix used in the fitting of the model to the image. * @return FloatColumn */ public FloatColumn getRotMatrix21() { return delegate.getColumn("rot_matrix[2][1]", DelegatingFloatColumn::new); } /** * Data item of the rotation matrix used in the fitting of the model to the image. * @return FloatColumn */ public FloatColumn getRotMatrix31() { return delegate.getColumn("rot_matrix[3][1]", DelegatingFloatColumn::new); } /** * Data item of the rotation matrix used in the fitting of the model to the image. * @return FloatColumn */ public FloatColumn getRotMatrix12() { return delegate.getColumn("rot_matrix[1][2]", DelegatingFloatColumn::new); } /** * Data item of the rotation matrix used in the fitting of the model to the image. * @return FloatColumn */ public FloatColumn getRotMatrix22() { return delegate.getColumn("rot_matrix[2][2]", DelegatingFloatColumn::new); } /** * Data item of the rotation matrix used in the fitting of the model to the image. * @return FloatColumn */ public FloatColumn getRotMatrix32() { return delegate.getColumn("rot_matrix[3][2]", DelegatingFloatColumn::new); } /** * Data item of the rotation matrix used in the fitting of the model to the image. * @return FloatColumn */ public FloatColumn getRotMatrix13() { return delegate.getColumn("rot_matrix[1][3]", DelegatingFloatColumn::new); } /** * Data item of the rotation matrix used in the fitting of the model to the image. * @return FloatColumn */ public FloatColumn getRotMatrix23() { return delegate.getColumn("rot_matrix[2][3]", DelegatingFloatColumn::new); } /** * Data item of the rotation matrix used in the fitting of the model to the image. * @return FloatColumn */ public FloatColumn getRotMatrix33() { return delegate.getColumn("rot_matrix[3][3]", DelegatingFloatColumn::new); } /** * Data item of the tranlation vector used in the fitting of the model to the image. * @return FloatColumn */ public FloatColumn getTrVector1() { return delegate.getColumn("tr_vector[1]", DelegatingFloatColumn::new); } /** * Data item of the tranlation vector used in the fitting of the model to the image. * @return FloatColumn */ public FloatColumn getTrVector2() { return delegate.getColumn("tr_vector[2]", DelegatingFloatColumn::new); } /** * Data item of the tranlation vector used in the fitting of the model to the image. * @return FloatColumn */ public FloatColumn getTrVector3() { return delegate.getColumn("tr_vector[3]", DelegatingFloatColumn::new); } }Ihm2demClassAverageRestraint.java000066400000000000000000000115561476632315300340550ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mmpackage org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the IHM_2DEM_CLASS_AVERAGE_RESTRAINT category records the * details of the 2DEM class averages used in the IHM modeling. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class Ihm2demClassAverageRestraint extends DelegatingCategory { public Ihm2demClassAverageRestraint(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "dataset_list_id": return getDatasetListId(); case "number_raw_micrographs": return getNumberRawMicrographs(); case "pixel_size_width": return getPixelSizeWidth(); case "pixel_size_height": return getPixelSizeHeight(); case "image_resolution": return getImageResolution(); case "image_segment_flag": return getImageSegmentFlag(); case "number_of_projections": return getNumberOfProjections(); case "struct_assembly_id": return getStructAssemblyId(); case "details": return getDetails(); default: return new DelegatingColumn(column); } } /** * A unique identifier for the 2dem class average. * @return IntColumn */ public IntColumn getId() { return delegate.getColumn("id", DelegatingIntColumn::new); } /** * Identifier to the 2dem class average dataset. * This data item is a pointer to the _ihm_dataset_list.id in the * IHM_DATASET_LIST category. * @return IntColumn */ public IntColumn getDatasetListId() { return delegate.getColumn("dataset_list_id", DelegatingIntColumn::new); } /** * The number of raw micrographs used to obtain the class average. * @return IntColumn */ public IntColumn getNumberRawMicrographs() { return delegate.getColumn("number_raw_micrographs", DelegatingIntColumn::new); } /** * Pixel size width of the 2dem class average image. * While fitting the model to the image, _ihm_2dem_class_average_restraint.pixel_size_width * is used along with _ihm_2dem_class_average_restraint.pixel_size_height to scale the image. * @return FloatColumn */ public FloatColumn getPixelSizeWidth() { return delegate.getColumn("pixel_size_width", DelegatingFloatColumn::new); } /** * Pixel size height of the 2dem class average image. * While fitting the model to the image, _ihm_2dem_class_average_restraint.pixel_size_height * is used along with _ihm_2dem_class_average_restraint.pixel_size_width to scale the image. * @return FloatColumn */ public FloatColumn getPixelSizeHeight() { return delegate.getColumn("pixel_size_height", DelegatingFloatColumn::new); } /** * Resolution of the 2dem class average. * @return FloatColumn */ public FloatColumn getImageResolution() { return delegate.getColumn("image_resolution", DelegatingFloatColumn::new); } /** * A flag that indicates whether or not the 2DEM class average image is segmented i.e., * whether the whole image is used or only a portion of it is used (by masking * or by other means) as restraint in the modeling. * @return StrColumn */ public StrColumn getImageSegmentFlag() { return delegate.getColumn("image_segment_flag", DelegatingStrColumn::new); } /** * Number of 2D projections of the model used in the fitting. * @return IntColumn */ public IntColumn getNumberOfProjections() { return delegate.getColumn("number_of_projections", DelegatingIntColumn::new); } /** * An indicator to whether the whole assembly that is modeled is fit into the image * or if only a subset of the structural assembly is fit into the image. * This data item is a pointer to _ihm_struct_assembly.id in the * IHM_STRUCT_ASSEMBLY category. The IHM_STRUCT_ASSEMBLY category provides the * details regarding the different structural assemblies used in the modeling. * The default value for this data item is "1" indicating that the entire assembly * being modeled is fit into the EM data. * @return IntColumn */ public IntColumn getStructAssemblyId() { return delegate.getColumn("struct_assembly_id", DelegatingIntColumn::new); } /** * Details of how the 2DEM restraint is applied in the modeling algorithm. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/Ihm3demRestraint.java000066400000000000000000000115071476632315300316500ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the IHM_3DEM_RESTRAINT category records the * details of the 3DEM maps used as restraints in the * IHM modeling. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class Ihm3demRestraint extends DelegatingCategory { public Ihm3demRestraint(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "dataset_list_id": return getDatasetListId(); case "model_id": return getModelId(); case "struct_assembly_id": return getStructAssemblyId(); case "fitting_method": return getFittingMethod(); case "number_of_gaussians": return getNumberOfGaussians(); case "map_segment_flag": return getMapSegmentFlag(); case "cross_correlation_coefficient": return getCrossCorrelationCoefficient(); case "fitting_method_citation_id": return getFittingMethodCitationId(); case "details": return getDetails(); default: return new DelegatingColumn(column); } } /** * A unique identifier for the 3DEM restraint description. * @return IntColumn */ public IntColumn getId() { return delegate.getColumn("id", DelegatingIntColumn::new); } /** * Identifier to the 3DEM map used. * This data item is a pointer to the _ihm_dataset_list.id in the * IHM_DATASET_LIST category. * @return IntColumn */ public IntColumn getDatasetListId() { return delegate.getColumn("dataset_list_id", DelegatingIntColumn::new); } /** * The model number corresponding to the 3DEM fitting result presented. * This data item is a pointer to _ihm_model_list.model_id in the * IHM_MODEL_LIST category. * @return IntColumn */ public IntColumn getModelId() { return delegate.getColumn("model_id", DelegatingIntColumn::new); } /** * An indicator to whether the whole assembly that is modeled is fit into the 3DEM map * or if only a subset of the structural assembly is fit into the map. * This data item is a pointer to _ihm_struct_assembly.id in the * IHM_STRUCT_ASSEMBLY category. The IHM_STRUCT_ASSEMBLY category provides the * details regarding the different structural assemblies used in the modeling. * The default value for this data item is "1" indicating that the entire assembly * being modeled is fit into the EM map. * @return IntColumn */ public IntColumn getStructAssemblyId() { return delegate.getColumn("struct_assembly_id", DelegatingIntColumn::new); } /** * Method used to fit the model to the 3DEM map. * @return StrColumn */ public StrColumn getFittingMethod() { return delegate.getColumn("fitting_method", DelegatingStrColumn::new); } /** * In case of Gaussian mixture models, the number of gaussians * is a parameter used to covert the 3DEM maps and models into * GMMs. This captures the level of granularity used in * representing the maps and/or models as 3D Gaussians. * @return IntColumn */ public IntColumn getNumberOfGaussians() { return delegate.getColumn("number_of_gaussians", DelegatingIntColumn::new); } /** * A flag that indicates whether or not the 3DEM map is segmented i.e., * whether the whole map is used or only a portion of it is used (by masking * or by other means) as restraint in the modeling. * @return StrColumn */ public StrColumn getMapSegmentFlag() { return delegate.getColumn("map_segment_flag", DelegatingStrColumn::new); } /** * The cross correlation coefficient corresponding to the model to map fitting. * @return FloatColumn */ public FloatColumn getCrossCorrelationCoefficient() { return delegate.getColumn("cross_correlation_coefficient", DelegatingFloatColumn::new); } /** * The citation id of the citation for the fitting method used. * This data item is a pointer to _citation.id in the CITATION * category. * @return StrColumn */ public StrColumn getFittingMethodCitationId() { return delegate.getColumn("fitting_method_citation_id", DelegatingStrColumn::new); } /** * Additional details regarding the model to map fitting. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } }IhmChemicalComponentDescriptor.java000066400000000000000000000063261476632315300344770ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mmpackage org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the IHM_CHEMICAL_COMPONENT_DESCRIPTOR category records the * details of the chemical descriptors of various non-polymeric * chemical components (fluorescent probes, crosslinking agents etc.) * used in the experiments. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class IhmChemicalComponentDescriptor extends DelegatingCategory { public IhmChemicalComponentDescriptor(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "chemical_name": return getChemicalName(); case "common_name": return getCommonName(); case "auth_name": return getAuthName(); case "smiles": return getSmiles(); case "smiles_canonical": return getSmilesCanonical(); case "inchi": return getInchi(); case "inchi_key": return getInchiKey(); case "details": return getDetails(); default: return new DelegatingColumn(column); } } /** * An identifier for the chemical descriptor. * @return IntColumn */ public IntColumn getId() { return delegate.getColumn("id", DelegatingIntColumn::new); } /** * The chemical name of the component. * @return StrColumn */ public StrColumn getChemicalName() { return delegate.getColumn("chemical_name", DelegatingStrColumn::new); } /** * The common name of the component. * @return StrColumn */ public StrColumn getCommonName() { return delegate.getColumn("common_name", DelegatingStrColumn::new); } /** * The author-provided name of the component. * @return StrColumn */ public StrColumn getAuthName() { return delegate.getColumn("auth_name", DelegatingStrColumn::new); } /** * The smile string of the component. * @return StrColumn */ public StrColumn getSmiles() { return delegate.getColumn("smiles", DelegatingStrColumn::new); } /** * The canonical smile string of the component. * @return StrColumn */ public StrColumn getSmilesCanonical() { return delegate.getColumn("smiles_canonical", DelegatingStrColumn::new); } /** * The IUPAC INCHI descriptor of the component. * @return StrColumn */ public StrColumn getInchi() { return delegate.getColumn("inchi", DelegatingStrColumn::new); } /** * The hashed INCHI key of the component. * @return StrColumn */ public StrColumn getInchiKey() { return delegate.getColumn("inchi_key", DelegatingStrColumn::new); } /** * Additional details regarding the chemical component. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/IhmCrossLinkList.java000066400000000000000000000133411476632315300316650ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the IHM_CROSS_LINK_LIST category records the * list of spatial restraints derived from chemical crosslinking * experiment. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class IhmCrossLinkList extends DelegatingCategory { public IhmCrossLinkList(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "group_id": return getGroupId(); case "entity_description_1": return getEntityDescription1(); case "entity_description_2": return getEntityDescription2(); case "entity_id_1": return getEntityId1(); case "entity_id_2": return getEntityId2(); case "comp_id_1": return getCompId1(); case "comp_id_2": return getCompId2(); case "seq_id_1": return getSeqId1(); case "seq_id_2": return getSeqId2(); case "linker_type": return getLinkerType(); case "linker_chem_comp_descriptor_id": return getLinkerChemCompDescriptorId(); case "dataset_list_id": return getDatasetListId(); case "details": return getDetails(); default: return new DelegatingColumn(column); } } /** * A unique identifier for the cross link restraint. * @return IntColumn */ public IntColumn getId() { return delegate.getColumn("id", DelegatingIntColumn::new); } /** * An identifier for a set of ambiguous crosslink restraints. * Handles experimental uncertainties in the identities of * crosslinked residues. * @return IntColumn */ public IntColumn getGroupId() { return delegate.getColumn("group_id", DelegatingIntColumn::new); } /** * A text description of molecular entity 1. * @return StrColumn */ public StrColumn getEntityDescription1() { return delegate.getColumn("entity_description_1", DelegatingStrColumn::new); } /** * A text description of molecular entity 2. * @return StrColumn */ public StrColumn getEntityDescription2() { return delegate.getColumn("entity_description_2", DelegatingStrColumn::new); } /** * The entity identifier for the first monomer partner in the cross link * This data item is a pointer to _entity_poly_seq.entity_id in the ENTITY_POLY_SEQ category. * @return StrColumn */ public StrColumn getEntityId1() { return delegate.getColumn("entity_id_1", DelegatingStrColumn::new); } /** * The entity identifier for the second monomer partner in the cross link * * This data item is a pointer to _entity_poly_seq.entity_id in the ENTITY_POLY_SEQ category. * @return StrColumn */ public StrColumn getEntityId2() { return delegate.getColumn("entity_id_2", DelegatingStrColumn::new); } /** * The component identifier for the first monomer partner in the cross link. * * This data item is a pointer to _entity_poly_seq.mon_id in the ENTITY_POLY_SEQ category. * @return StrColumn */ public StrColumn getCompId1() { return delegate.getColumn("comp_id_1", DelegatingStrColumn::new); } /** * The component identifier for the second monomer partner in the cross link. * * This data item is a pointer to _entity_poly_seq.mon_id in the ENTITY_POLY_SEQ category. * @return StrColumn */ public StrColumn getCompId2() { return delegate.getColumn("comp_id_2", DelegatingStrColumn::new); } /** * The sequence index for the first monomer partner in the cross link. * * This data item is a pointer to _entity_poly_seq.num in the ENTITY_POLY_SEQ category. * @return IntColumn */ public IntColumn getSeqId1() { return delegate.getColumn("seq_id_1", DelegatingIntColumn::new); } /** * The sequence index for the second monomer partner in the cross link. * * This data item is a pointer to _entity_poly_seq.num in the ENTITY_POLY_SEQ category. * @return IntColumn */ public IntColumn getSeqId2() { return delegate.getColumn("seq_id_2", DelegatingIntColumn::new); } /** * The type of crosslinker used. * @return StrColumn */ public StrColumn getLinkerType() { return delegate.getColumn("linker_type", DelegatingStrColumn::new); } /** * Pointer to the chemical description of the linker. * Data item points to _ihm_chemical_component_descriptor.id in the * IHM_CHEMICAL_COMPONENT_DESCRIPTOR category. * @return IntColumn */ public IntColumn getLinkerChemCompDescriptorId() { return delegate.getColumn("linker_chem_comp_descriptor_id", DelegatingIntColumn::new); } /** * Identifier to the crosslinking dataset. * This data item is a pointer to the _ihm_dataset_list.id in the * IHM_DATASET_LIST category. * @return IntColumn */ public IntColumn getDatasetListId() { return delegate.getColumn("dataset_list_id", DelegatingIntColumn::new); } /** * Additional details regarding the cross link or the cross linking agent. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/IhmCrossLinkPseudoSite.java000066400000000000000000000047311476632315300330410ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the IHM_CROSS_LINK_PSEUDO_SITE category records the * details of the pseudo sites involved in the cross links. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class IhmCrossLinkPseudoSite extends DelegatingCategory { public IhmCrossLinkPseudoSite(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "restraint_id": return getRestraintId(); case "cross_link_partner": return getCrossLinkPartner(); case "pseudo_site_id": return getPseudoSiteId(); case "model_id": return getModelId(); default: return new DelegatingColumn(column); } } /** * A unique identifier for this category. * @return IntColumn */ public IntColumn getId() { return delegate.getColumn("id", DelegatingIntColumn::new); } /** * An identifier for the crosslink restraint between a pair of residues. * This data item is a pointer to _ihm_cross_link_restraint.id in the * IHM_CROSS_LINK_RESTRAINT category. * @return IntColumn */ public IntColumn getRestraintId() { return delegate.getColumn("restraint_id", DelegatingIntColumn::new); } /** * The identity of the cross link partner corresponding to the pseudo site. * @return StrColumn */ public StrColumn getCrossLinkPartner() { return delegate.getColumn("cross_link_partner", DelegatingStrColumn::new); } /** * The pseudo site identifier corresponding to the cross link partner. * This data item is a pointer to _ihm_pseudo_site.id * in the IHM_PSEUDO_SITE category. * @return IntColumn */ public IntColumn getPseudoSiteId() { return delegate.getColumn("pseudo_site_id", DelegatingIntColumn::new); } /** * The identifier to the model that the pseudo site corresponds to. * This data item is a pointer to _ihm_model_list.model_id * in the IHM_MODEL_LIST category. * @return IntColumn */ public IntColumn getModelId() { return delegate.getColumn("model_id", DelegatingIntColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/IhmCrossLinkRestraint.java000066400000000000000000000214751476632315300327340ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the IHM_CROSS_LINK_RESTRAINT category enumerates the * implementation details of the chemical crosslinking restraints in * the integrative modeling. This category holds the details of how * the experimentally derived crosslinks are applied in the modeling. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class IhmCrossLinkRestraint extends DelegatingCategory { public IhmCrossLinkRestraint(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "group_id": return getGroupId(); case "entity_id_1": return getEntityId1(); case "entity_id_2": return getEntityId2(); case "asym_id_1": return getAsymId1(); case "asym_id_2": return getAsymId2(); case "comp_id_1": return getCompId1(); case "comp_id_2": return getCompId2(); case "seq_id_1": return getSeqId1(); case "seq_id_2": return getSeqId2(); case "atom_id_1": return getAtomId1(); case "atom_id_2": return getAtomId2(); case "restraint_type": return getRestraintType(); case "conditional_crosslink_flag": return getConditionalCrosslinkFlag(); case "model_granularity": return getModelGranularity(); case "distance_threshold": return getDistanceThreshold(); case "psi": return getPsi(); case "sigma_1": return getSigma1(); case "sigma_2": return getSigma2(); case "pseudo_site_flag": return getPseudoSiteFlag(); default: return new DelegatingColumn(column); } } /** * A unique identifier for the cross link record. * @return IntColumn */ public IntColumn getId() { return delegate.getColumn("id", DelegatingIntColumn::new); } /** * An identifier for a set of ambiguous cross-links. * Handles implementation uncertainties related to multiple copies of subunit. * This data item is a pointer to _ihm_cross_link_list.id in the * IHM_CROSS_LINK_LIST category. * @return IntColumn */ public IntColumn getGroupId() { return delegate.getColumn("group_id", DelegatingIntColumn::new); } /** * The entity identifier for the first monomer partner in the cross link * * This data item is a pointer to _entity_poly_seq.entity_id in the ENTITY_POLY_SEQ category * and the _ihm_cross_link_restraint.entity_id_1 in the IHM_CROSS_LINK_RESTRAINT category. * @return StrColumn */ public StrColumn getEntityId1() { return delegate.getColumn("entity_id_1", DelegatingStrColumn::new); } /** * The entity identifier for the second monomer partner in the cross link * * This data item is a pointer to _entity_poly_seq.entity_id in the ENTITY_POLY_SEQ category * and the _ihm_cross_link_restraint.entity_id_2 in the IHM_CROSS_LINK_RESTRAINT category. * @return StrColumn */ public StrColumn getEntityId2() { return delegate.getColumn("entity_id_2", DelegatingStrColumn::new); } /** * An asym/strand identifier for the first monomer partner in the cross-link. * * This data item is a pointer to _struct_asym.id in the * STRUCT_ASYM category. * @return StrColumn */ public StrColumn getAsymId1() { return delegate.getColumn("asym_id_1", DelegatingStrColumn::new); } /** * An asym/strand identifier for the second monomer partner in the cross-link. * * This data item is a pointer to _struct_asym.id in the * STRUCT_ASYM category. * @return StrColumn */ public StrColumn getAsymId2() { return delegate.getColumn("asym_id_2", DelegatingStrColumn::new); } /** * The component identifier for the first monomer partner in the cross link. * * This data item is a pointer to _entity_poly_seq.mon_id in the ENTITY_POLY_SEQ category * and the _ihm_cross_link_restraint.comp_id_1 in the IHM_CROSS_LINK_RESTRAINT category. * @return StrColumn */ public StrColumn getCompId1() { return delegate.getColumn("comp_id_1", DelegatingStrColumn::new); } /** * The component identifier for the second monomer partner in the cross link. * * This data item is a pointer to _entity_poly_seq.mon_id in the ENTITY_POLY_SEQ category * and the _ihm_cross_link_restraint.comp_id_2 in the IHM_CROSS_LINK_RESTRAINT category. * @return StrColumn */ public StrColumn getCompId2() { return delegate.getColumn("comp_id_2", DelegatingStrColumn::new); } /** * The sequence index for the first monomer partner in the cross link. * * This data item is a pointer to _entity_poly_seq.num in the ENTITY_POLY_SEQ category * and the _ihm_cross_link_restraint.seq_id_1 in the IHM_CROSS_LINK_RESTRAINT category. * @return IntColumn */ public IntColumn getSeqId1() { return delegate.getColumn("seq_id_1", DelegatingIntColumn::new); } /** * The sequence index for the second monomer partner in the cross link. * * This data item is a pointer to _entity_poly_seq.num in the ENTITY_POLY_SEQ category * and the _ihm_cross_link_restraint.seq_id_2 in the IHM_CROSS_LINK_RESTRAINT category. * @return IntColumn */ public IntColumn getSeqId2() { return delegate.getColumn("seq_id_2", DelegatingIntColumn::new); } /** * The atom identifier for the first monomer partner in the cross link. * This data item is a pointer to _chem_comp_atom.atom_id in the * CHEM_COMP_ATOM category. * @return StrColumn */ public StrColumn getAtomId1() { return delegate.getColumn("atom_id_1", DelegatingStrColumn::new); } /** * The atom identifier for the second monomer partner in the cross link. * This data item is a pointer to _chem_comp_atom.atom_id in the * CHEM_COMP_ATOM category. * @return StrColumn */ public StrColumn getAtomId2() { return delegate.getColumn("atom_id_2", DelegatingStrColumn::new); } /** * The type of the cross link restraint applied. * @return StrColumn */ public StrColumn getRestraintType() { return delegate.getColumn("restraint_type", DelegatingStrColumn::new); } /** * The cross link conditionality. * @return StrColumn */ public StrColumn getConditionalCrosslinkFlag() { return delegate.getColumn("conditional_crosslink_flag", DelegatingStrColumn::new); } /** * The coarse-graining information for the crosslink implementation. * @return StrColumn */ public StrColumn getModelGranularity() { return delegate.getColumn("model_granularity", DelegatingStrColumn::new); } /** * The distance threshold applied to this crosslink in the integrative modeling task. * @return FloatColumn */ public FloatColumn getDistanceThreshold() { return delegate.getColumn("distance_threshold", DelegatingFloatColumn::new); } /** * The uncertainty in the crosslinking experimental data; * may be approximated to the false positive rate. * @return FloatColumn */ public FloatColumn getPsi() { return delegate.getColumn("psi", DelegatingFloatColumn::new); } /** * The uncertainty in the position of residue 1 in the crosslink * arising due to the multi-scale nature of the model represention. * @return FloatColumn */ public FloatColumn getSigma1() { return delegate.getColumn("sigma_1", DelegatingFloatColumn::new); } /** * The uncertainty in the position of residue 2 in the crosslink * arising due to the multi-scale nature of the model represention. * @return FloatColumn */ public FloatColumn getSigma2() { return delegate.getColumn("sigma_2", DelegatingFloatColumn::new); } /** * A flag indicating if the cross link involves a pseudo site that is * not part of the model representation and hence will not be part * of the model. However, it can be part of the input restraints. * @return StrColumn */ public StrColumn getPseudoSiteFlag() { return delegate.getColumn("pseudo_site_flag", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/IhmCrossLinkResult.java000066400000000000000000000062051476632315300322310ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the IHM_CROSS_LINK_RESULT category records the * results of the crosslinking restraints in the IHM modeling. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class IhmCrossLinkResult extends DelegatingCategory { public IhmCrossLinkResult(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "restraint_id": return getRestraintId(); case "ensemble_id": return getEnsembleId(); case "num_models": return getNumModels(); case "distance_threshold": return getDistanceThreshold(); case "median_distance": return getMedianDistance(); case "details": return getDetails(); default: return new DelegatingColumn(column); } } /** * A unique identifier for the restraint/ensemble combination. * @return IntColumn */ public IntColumn getId() { return delegate.getColumn("id", DelegatingIntColumn::new); } /** * An identifier for the crosslink restraint between a pair of residues. * This data item is a pointer to _ihm_cross_link_restraint.id in the * IHM_CROSS_LINK_RESTRAINT category. * @return IntColumn */ public IntColumn getRestraintId() { return delegate.getColumn("restraint_id", DelegatingIntColumn::new); } /** * An identifier for the ensemble whose results are described. * This data item is a pointer to _ihm_ensemble_info.ensemble_id in the * IHM_ENSEMBLE_INFO category. * @return IntColumn */ public IntColumn getEnsembleId() { return delegate.getColumn("ensemble_id", DelegatingIntColumn::new); } /** * Number of models sampled in the integrative modeling task, for which * the crosslinking distance is provided. * @return IntColumn */ public IntColumn getNumModels() { return delegate.getColumn("num_models", DelegatingIntColumn::new); } /** * The distance threshold applied to this crosslink in the integrative modeling task. * @return FloatColumn */ public FloatColumn getDistanceThreshold() { return delegate.getColumn("distance_threshold", DelegatingFloatColumn::new); } /** * The median distance between the crosslinked residues in the sampled models. * @return FloatColumn */ public FloatColumn getMedianDistance() { return delegate.getColumn("median_distance", DelegatingFloatColumn::new); } /** * This records holds any associated details of the results of the particular * crosslink restraint in the integrative modeling task. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } }IhmCrossLinkResultParameters.java000066400000000000000000000054711476632315300342020ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mmpackage org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the IHM_CROSS_LINK_RESULT_PARAMETERS category records the * results of the crosslinking restraint parameters in the IHM modeling. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class IhmCrossLinkResultParameters extends DelegatingCategory { public IhmCrossLinkResultParameters(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "restraint_id": return getRestraintId(); case "model_id": return getModelId(); case "psi": return getPsi(); case "sigma_1": return getSigma1(); case "sigma_2": return getSigma2(); default: return new DelegatingColumn(column); } } /** * A unique identifier for the restraint/model combination. * @return IntColumn */ public IntColumn getId() { return delegate.getColumn("id", DelegatingIntColumn::new); } /** * An identifier for the crosslink restraint between a pair of residues. * This data item is a pointer to _ihm_cross_link_restraint.id in the * IHM_CROSS_LINK_RESTRAINT category. * @return IntColumn */ public IntColumn getRestraintId() { return delegate.getColumn("restraint_id", DelegatingIntColumn::new); } /** * The model number corresponding to the cross link result presented. * This data item is a pointer to _ihm_model_list.model_id in the * IHM_MODEL_LIST category. * @return IntColumn */ public IntColumn getModelId() { return delegate.getColumn("model_id", DelegatingIntColumn::new); } /** * The uncertainty in the crosslinking experimental data; * May be approximated to the false positive rate. * @return FloatColumn */ public FloatColumn getPsi() { return delegate.getColumn("psi", DelegatingFloatColumn::new); } /** * The uncertainty in the position of residue 1 in the crosslink * arising due to the multi-scale nature of the model represention. * @return FloatColumn */ public FloatColumn getSigma1() { return delegate.getColumn("sigma_1", DelegatingFloatColumn::new); } /** * The uncertainty in the position of residue 2 in the crosslink * arising due to the multi-scale nature of the model represention. * @return FloatColumn */ public FloatColumn getSigma2() { return delegate.getColumn("sigma_2", DelegatingFloatColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/IhmDataTransformation.java000066400000000000000000000113151476632315300327210ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the IHM_DATA_TRANSFORMATION category records the * details of the rotation matrix and translation vector that can be * applied to transform the data. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class IhmDataTransformation extends DelegatingCategory { public IhmDataTransformation(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "rot_matrix[1][1]": return getRotMatrix11(); case "rot_matrix[2][1]": return getRotMatrix21(); case "rot_matrix[3][1]": return getRotMatrix31(); case "rot_matrix[1][2]": return getRotMatrix12(); case "rot_matrix[2][2]": return getRotMatrix22(); case "rot_matrix[3][2]": return getRotMatrix32(); case "rot_matrix[1][3]": return getRotMatrix13(); case "rot_matrix[2][3]": return getRotMatrix23(); case "rot_matrix[3][3]": return getRotMatrix33(); case "tr_vector[1]": return getTrVector1(); case "tr_vector[2]": return getTrVector2(); case "tr_vector[3]": return getTrVector3(); default: return new DelegatingColumn(column); } } /** * A unique identifier for the transformation. * @return IntColumn */ public IntColumn getId() { return delegate.getColumn("id", DelegatingIntColumn::new); } /** * Data item of the rotation matrix used in the transformation. * @return FloatColumn */ public FloatColumn getRotMatrix11() { return delegate.getColumn("rot_matrix[1][1]", DelegatingFloatColumn::new); } /** * Data item of the rotation matrix used in the transformation. * @return FloatColumn */ public FloatColumn getRotMatrix21() { return delegate.getColumn("rot_matrix[2][1]", DelegatingFloatColumn::new); } /** * Data item of the rotation matrix used in the transformation. * @return FloatColumn */ public FloatColumn getRotMatrix31() { return delegate.getColumn("rot_matrix[3][1]", DelegatingFloatColumn::new); } /** * Data item of the rotation matrix used in the transformation. * @return FloatColumn */ public FloatColumn getRotMatrix12() { return delegate.getColumn("rot_matrix[1][2]", DelegatingFloatColumn::new); } /** * Data item of the rotation matrix used in the transformation. * @return FloatColumn */ public FloatColumn getRotMatrix22() { return delegate.getColumn("rot_matrix[2][2]", DelegatingFloatColumn::new); } /** * Data item of the rotation matrix used in the transformation. * @return FloatColumn */ public FloatColumn getRotMatrix32() { return delegate.getColumn("rot_matrix[3][2]", DelegatingFloatColumn::new); } /** * Data item of the rotation matrix used in the transformation. * @return FloatColumn */ public FloatColumn getRotMatrix13() { return delegate.getColumn("rot_matrix[1][3]", DelegatingFloatColumn::new); } /** * Data item of the rotation matrix used in the transformation. * @return FloatColumn */ public FloatColumn getRotMatrix23() { return delegate.getColumn("rot_matrix[2][3]", DelegatingFloatColumn::new); } /** * Data item of the rotation matrix used in the transformation. * @return FloatColumn */ public FloatColumn getRotMatrix33() { return delegate.getColumn("rot_matrix[3][3]", DelegatingFloatColumn::new); } /** * Data item of the translation vector used in the transformation. * @return FloatColumn */ public FloatColumn getTrVector1() { return delegate.getColumn("tr_vector[1]", DelegatingFloatColumn::new); } /** * Data item of the translation vector used in the transformation. * @return FloatColumn */ public FloatColumn getTrVector2() { return delegate.getColumn("tr_vector[2]", DelegatingFloatColumn::new); } /** * Data item of the translation vector used in the transformation. * @return FloatColumn */ public FloatColumn getTrVector3() { return delegate.getColumn("tr_vector[3]", DelegatingFloatColumn::new); } }IhmDatasetExternalReference.java000066400000000000000000000032711476632315300337530ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mmpackage org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Category provides additional details regarding input data hosted externally * at other resources. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class IhmDatasetExternalReference extends DelegatingCategory { public IhmDatasetExternalReference(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "dataset_list_id": return getDatasetListId(); case "file_id": return getFileId(); default: return new DelegatingColumn(column); } } /** * A unique identifier for the external data. * @return IntColumn */ public IntColumn getId() { return delegate.getColumn("id", DelegatingIntColumn::new); } /** * Identifier to the dataset list used in the I/H modeling. * This data item is a pointer to the _ihm_dataset_list.id in the * IHM_DATASET_LIST category. * @return IntColumn */ public IntColumn getDatasetListId() { return delegate.getColumn("dataset_list_id", DelegatingIntColumn::new); } /** * The file id corresponding to this external data file. * This data item is a pointer to _ihm_external_files.id * in the IHM_EXTERNAL_FILES category. * @return IntColumn */ public IntColumn getFileId() { return delegate.getColumn("file_id", DelegatingIntColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/IhmDatasetGroup.java000066400000000000000000000032271476632315300315260ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Category to define groups or collections of input datasets. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class IhmDatasetGroup extends DelegatingCategory { public IhmDatasetGroup(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "name": return getName(); case "application": return getApplication(); case "details": return getDetails(); default: return new DelegatingColumn(column); } } /** * A unique identifier for the dataset group. * @return IntColumn */ public IntColumn getId() { return delegate.getColumn("id", DelegatingIntColumn::new); } /** * A name for the dataset group. * @return StrColumn */ public StrColumn getName() { return delegate.getColumn("name", DelegatingStrColumn::new); } /** * The application / utilization of the dataset group in modeling. * @return StrColumn */ public StrColumn getApplication() { return delegate.getColumn("application", DelegatingStrColumn::new); } /** * Additional details regarding the dataset group. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/IhmDatasetGroupLink.java000066400000000000000000000025761476632315300323520ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * IHM_DATASET_GROUP_LINK category provides the list of datasets present in * a particular group. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class IhmDatasetGroupLink extends DelegatingCategory { public IhmDatasetGroupLink(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "dataset_list_id": return getDatasetListId(); case "group_id": return getGroupId(); default: return new DelegatingColumn(column); } } /** * An identifier for the dataset. * This data item is a pointer to _ihm_dataset_list.id in the * IHM_DATASET_LIST category. * @return IntColumn */ public IntColumn getDatasetListId() { return delegate.getColumn("dataset_list_id", DelegatingIntColumn::new); } /** * An identifier for the dataset group. * This data item is a pointer to _ihm_dataset_group.id in the * IHM_DATASET_GROUP category. * @return IntColumn */ public IntColumn getGroupId() { return delegate.getColumn("group_id", DelegatingIntColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/IhmDatasetList.java000066400000000000000000000042321476632315300313420ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Category holds the list of all datasets used in the IHM modeling. * These can be datasets archived in other related databases such as * BMRB, EMDB, EMPIAR, SASBDB, PRIDE etc., or can be hosted in other * places such as the authors website, github etc. These datasets are * elaborated in detail in the IHM_DATASET_RELATED_DB_REFERENCE and/or * the IHM_DATASET_EXTERNAL_REFERENCE categories. This category * holds the list of all datasets used. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class IhmDatasetList extends DelegatingCategory { public IhmDatasetList(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "data_type": return getDataType(); case "details": return getDetails(); case "database_hosted": return getDatabaseHosted(); default: return new DelegatingColumn(column); } } /** * A unique identifier for the dataset. * @return IntColumn */ public IntColumn getId() { return delegate.getColumn("id", DelegatingIntColumn::new); } /** * The type of data held in the dataset. * @return StrColumn */ public StrColumn getDataType() { return delegate.getColumn("data_type", DelegatingStrColumn::new); } /** * Details regarding the dataset, especially those types not listed in * _ihm_dataset_list.data_type. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } /** * A flag that indicates whether the dataset is archived in * an IHM related database or elsewhere. * @return StrColumn */ public StrColumn getDatabaseHosted() { return delegate.getColumn("database_hosted", DelegatingStrColumn::new); } }IhmDatasetRelatedDbReference.java000066400000000000000000000050031476632315300340120ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mmpackage org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Category holds information related to data sources for the entry. * These can be datasets archived in other related databases such as * BMRB, EMDB, EMPIAR, SASBDB, PRIDE etc. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class IhmDatasetRelatedDbReference extends DelegatingCategory { public IhmDatasetRelatedDbReference(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "dataset_list_id": return getDatasetListId(); case "db_name": return getDbName(); case "accession_code": return getAccessionCode(); case "version": return getVersion(); case "details": return getDetails(); default: return new DelegatingColumn(column); } } /** * A unique identifier for the related database entry. * @return IntColumn */ public IntColumn getId() { return delegate.getColumn("id", DelegatingIntColumn::new); } /** * Identifier to the dataset list used in the IHM modeling. * This data item is a pointer to the _ihm_dataset_list.id in the * IHM_DATASET_LIST category. * @return IntColumn */ public IntColumn getDatasetListId() { return delegate.getColumn("dataset_list_id", DelegatingIntColumn::new); } /** * The name of the database containing the dataset entry. * @return StrColumn */ public StrColumn getDbName() { return delegate.getColumn("db_name", DelegatingStrColumn::new); } /** * The accession code for the database entry. * @return StrColumn */ public StrColumn getAccessionCode() { return delegate.getColumn("accession_code", DelegatingStrColumn::new); } /** * Version of the database entry, if the database allows versioning. * @return StrColumn */ public StrColumn getVersion() { return delegate.getColumn("version", DelegatingStrColumn::new); } /** * Details regarding the dataset entry. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/IhmDerivedAngleRestraint.java000066400000000000000000000144001476632315300333440ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the IHM_DERIVED_ANGLE_RESTRAINT category records the * list of angle restraints used in the integrative modeling experiment. * These angle restraints may be derived from various kinds of experiments. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class IhmDerivedAngleRestraint extends DelegatingCategory { public IhmDerivedAngleRestraint(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "group_id": return getGroupId(); case "feature_id_1": return getFeatureId1(); case "feature_id_2": return getFeatureId2(); case "feature_id_3": return getFeatureId3(); case "group_conditionality": return getGroupConditionality(); case "angle_lower_limit": return getAngleLowerLimit(); case "angle_upper_limit": return getAngleUpperLimit(); case "angle_lower_limit_esd": return getAngleLowerLimitEsd(); case "angle_upper_limit_esd": return getAngleUpperLimitEsd(); case "probability": return getProbability(); case "restraint_type": return getRestraintType(); case "angle_threshold_mean": return getAngleThresholdMean(); case "angle_threshold_esd": return getAngleThresholdEsd(); case "dataset_list_id": return getDatasetListId(); default: return new DelegatingColumn(column); } } /** * A unique identifier for the derived angle restraint. * @return IntColumn */ public IntColumn getId() { return delegate.getColumn("id", DelegatingIntColumn::new); } /** * An identifier to group the angle restraints. * This can be the same as the _ihm_derived_angle_restraint.id in case * the restraints are not grouped. * @return IntColumn */ public IntColumn getGroupId() { return delegate.getColumn("group_id", DelegatingIntColumn::new); } /** * The feature identifier for the first partner in the angle restraint. * This data item is a pointer to _ihm_feature_list.feature_id in the * IHM_FEATURE_LIST category. * @return IntColumn */ public IntColumn getFeatureId1() { return delegate.getColumn("feature_id_1", DelegatingIntColumn::new); } /** * The feature identifier for the second partner in the angle restraint. * This data item is a pointer to _ihm_feature_list.feature_id in the * IHM_FEATURE_LIST category. * @return IntColumn */ public IntColumn getFeatureId2() { return delegate.getColumn("feature_id_2", DelegatingIntColumn::new); } /** * The feature identifier for the third partner in the angle restraint. * This data item is a pointer to _ihm_feature_list.feature_id in the * IHM_FEATURE_LIST category. * @return IntColumn */ public IntColumn getFeatureId3() { return delegate.getColumn("feature_id_3", DelegatingIntColumn::new); } /** * If a group of angles are restrained together, this data item defines * the conditionality based on which the restraint is applied in the modeling. * @return StrColumn */ public StrColumn getGroupConditionality() { return delegate.getColumn("group_conditionality", DelegatingStrColumn::new); } /** * The lower limit to the threshold applied to this angle restraint * in the integrative modeling task. * @return FloatColumn */ public FloatColumn getAngleLowerLimit() { return delegate.getColumn("angle_lower_limit", DelegatingFloatColumn::new); } /** * The upper limit to the threshold applied to this angle restraint * in the integrative modeling task. * @return FloatColumn */ public FloatColumn getAngleUpperLimit() { return delegate.getColumn("angle_upper_limit", DelegatingFloatColumn::new); } /** * The estimated standard deviation of the lower limit angle threshold applied. * @return FloatColumn */ public FloatColumn getAngleLowerLimitEsd() { return delegate.getColumn("angle_lower_limit_esd", DelegatingFloatColumn::new); } /** * The estimated standard deviation of the upper limit angle threshold applied. * @return FloatColumn */ public FloatColumn getAngleUpperLimitEsd() { return delegate.getColumn("angle_upper_limit_esd", DelegatingFloatColumn::new); } /** * The real number that indicates the probability that the angle restraint * is correct. This number should fall between 0.0 and 1.0. * @return FloatColumn */ public FloatColumn getProbability() { return delegate.getColumn("probability", DelegatingFloatColumn::new); } /** * The type of angle restraint applied. * @return StrColumn */ public StrColumn getRestraintType() { return delegate.getColumn("restraint_type", DelegatingStrColumn::new); } /** * The angle threshold mean applied to the restraint. * @return FloatColumn */ public FloatColumn getAngleThresholdMean() { return delegate.getColumn("angle_threshold_mean", DelegatingFloatColumn::new); } /** * The estimated standard deviation of the angle threshold applied to the restraint. * @return FloatColumn */ public FloatColumn getAngleThresholdEsd() { return delegate.getColumn("angle_threshold_esd", DelegatingFloatColumn::new); } /** * Identifier to the input data from which the angle restraint is derived. * This data item is a pointer to the _ihm_dataset_list.id in the * IHM_DATASET_LIST category. * @return IntColumn */ public IntColumn getDatasetListId() { return delegate.getColumn("dataset_list_id", DelegatingIntColumn::new); } }IhmDerivedDihedralRestraint.java000066400000000000000000000154601476632315300337620ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mmpackage org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the IHM_DERIVED_DIHEDRAL_RESTRAINT category records the * list of dihedral restraints used in the integrative modeling experiment. * These dihedral restraints may be derived from various kinds of experiments. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class IhmDerivedDihedralRestraint extends DelegatingCategory { public IhmDerivedDihedralRestraint(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "group_id": return getGroupId(); case "feature_id_1": return getFeatureId1(); case "feature_id_2": return getFeatureId2(); case "feature_id_3": return getFeatureId3(); case "feature_id_4": return getFeatureId4(); case "group_conditionality": return getGroupConditionality(); case "dihedral_lower_limit": return getDihedralLowerLimit(); case "dihedral_upper_limit": return getDihedralUpperLimit(); case "dihedral_lower_limit_esd": return getDihedralLowerLimitEsd(); case "dihedral_upper_limit_esd": return getDihedralUpperLimitEsd(); case "probability": return getProbability(); case "restraint_type": return getRestraintType(); case "dihedral_threshold_mean": return getDihedralThresholdMean(); case "dihedral_threshold_esd": return getDihedralThresholdEsd(); case "dataset_list_id": return getDatasetListId(); default: return new DelegatingColumn(column); } } /** * A unique identifier for the derived dihedral restraint. * @return IntColumn */ public IntColumn getId() { return delegate.getColumn("id", DelegatingIntColumn::new); } /** * An identifier to group the dihedral restraints. * This can be the same as the _ihm_derived_dihedral_restraint.id in case * the restraints are not grouped. * @return IntColumn */ public IntColumn getGroupId() { return delegate.getColumn("group_id", DelegatingIntColumn::new); } /** * The feature identifier for the first partner in the dihedral restraint. * This data item is a pointer to _ihm_feature_list.feature_id in the * IHM_FEATURE_LIST category. * @return IntColumn */ public IntColumn getFeatureId1() { return delegate.getColumn("feature_id_1", DelegatingIntColumn::new); } /** * The feature identifier for the second partner in the dihedral restraint. * This data item is a pointer to _ihm_feature_list.feature_id in the * IHM_FEATURE_LIST category. * @return IntColumn */ public IntColumn getFeatureId2() { return delegate.getColumn("feature_id_2", DelegatingIntColumn::new); } /** * The feature identifier for the third partner in the dihedral restraint. * This data item is a pointer to _ihm_feature_list.feature_id in the * IHM_FEATURE_LIST category. * @return IntColumn */ public IntColumn getFeatureId3() { return delegate.getColumn("feature_id_3", DelegatingIntColumn::new); } /** * The feature identifier for the fourth partner in the dihedral restraint. * This data item is a pointer to _ihm_feature_list.feature_id in the * IHM_FEATURE_LIST category. * @return IntColumn */ public IntColumn getFeatureId4() { return delegate.getColumn("feature_id_4", DelegatingIntColumn::new); } /** * If a group of dihedrals are restrained together, this data item defines * the conditionality based on which the restraint is applied in the modeling. * @return StrColumn */ public StrColumn getGroupConditionality() { return delegate.getColumn("group_conditionality", DelegatingStrColumn::new); } /** * The lower limit to the threshold applied to this dihedral restraint * in the integrative modeling task. * @return FloatColumn */ public FloatColumn getDihedralLowerLimit() { return delegate.getColumn("dihedral_lower_limit", DelegatingFloatColumn::new); } /** * The upper limit to the threshold applied to this dihedral restraint * in the integrative modeling task. * @return FloatColumn */ public FloatColumn getDihedralUpperLimit() { return delegate.getColumn("dihedral_upper_limit", DelegatingFloatColumn::new); } /** * The estimated standard deviation of the lower limit dihedral threshold applied. * @return FloatColumn */ public FloatColumn getDihedralLowerLimitEsd() { return delegate.getColumn("dihedral_lower_limit_esd", DelegatingFloatColumn::new); } /** * The estimated standard deviation of the upper limit dihedral threshold applied. * @return FloatColumn */ public FloatColumn getDihedralUpperLimitEsd() { return delegate.getColumn("dihedral_upper_limit_esd", DelegatingFloatColumn::new); } /** * The real number that indicates the probability that the dihedral restraint * is correct. This number should fall between 0.0 and 1.0. * @return FloatColumn */ public FloatColumn getProbability() { return delegate.getColumn("probability", DelegatingFloatColumn::new); } /** * The type of dihedral restraint applied. * @return StrColumn */ public StrColumn getRestraintType() { return delegate.getColumn("restraint_type", DelegatingStrColumn::new); } /** * The dihedral threshold mean applied to the restraint. * @return FloatColumn */ public FloatColumn getDihedralThresholdMean() { return delegate.getColumn("dihedral_threshold_mean", DelegatingFloatColumn::new); } /** * The estimated standard deviation of the dihedral threshold applied to the restraint. * @return FloatColumn */ public FloatColumn getDihedralThresholdEsd() { return delegate.getColumn("dihedral_threshold_esd", DelegatingFloatColumn::new); } /** * Identifier to the input data from which the dihedral restraint is derived. * This data item is a pointer to the _ihm_dataset_list.id in the * IHM_DATASET_LIST category. * @return IntColumn */ public IntColumn getDatasetListId() { return delegate.getColumn("dataset_list_id", DelegatingIntColumn::new); } }IhmDerivedDistanceRestraint.java000066400000000000000000000166741476632315300340100ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mmpackage org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the IHM_DERIVED_DISTANCE_RESTRAINT category records the * list of distance restraints used in the integrative modeling experiment. * These distance redistance restraints may be derived from various kinds of experiments. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class IhmDerivedDistanceRestraint extends DelegatingCategory { public IhmDerivedDistanceRestraint(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "group_id": return getGroupId(); case "feature_id_1": return getFeatureId1(); case "feature_id_2": return getFeatureId2(); case "group_conditionality": return getGroupConditionality(); case "random_exclusion_fraction": return getRandomExclusionFraction(); case "distance_lower_limit": return getDistanceLowerLimit(); case "distance_upper_limit": return getDistanceUpperLimit(); case "distance_lower_limit_esd": return getDistanceLowerLimitEsd(); case "distance_upper_limit_esd": return getDistanceUpperLimitEsd(); case "probability": return getProbability(); case "restraint_type": return getRestraintType(); case "mic_value": return getMicValue(); case "distance_threshold_mean": return getDistanceThresholdMean(); case "distance_threshold_esd": return getDistanceThresholdEsd(); case "dataset_list_id": return getDatasetListId(); default: return new DelegatingColumn(column); } } /** * A unique identifier for the derived distance restraint. * @return IntColumn */ public IntColumn getId() { return delegate.getColumn("id", DelegatingIntColumn::new); } /** * An identifier to group the distance restraints. * This can be the same as the _ihm_derived_distance_restraint.id in case * the some of the restraints are not grouped. * @return IntColumn */ public IntColumn getGroupId() { return delegate.getColumn("group_id", DelegatingIntColumn::new); } /** * The feature identifier for the first partner in the distance restraint. * This data item is a pointer to _ihm_feature_list.feature_id in the * IHM_FEATURE_LIST category. * @return IntColumn */ public IntColumn getFeatureId1() { return delegate.getColumn("feature_id_1", DelegatingIntColumn::new); } /** * The feature identifier for the second partner in the distance restraint. * This data item is a pointer to _ihm_feature_list.feature_id in the * IHM_FEATURE_LIST category. * @return IntColumn */ public IntColumn getFeatureId2() { return delegate.getColumn("feature_id_2", DelegatingIntColumn::new); } /** * If a group of atoms or residues are restrained, this data item defines * the conditionality based on which the restraint is applied in the modeling. * @return StrColumn */ public StrColumn getGroupConditionality() { return delegate.getColumn("group_conditionality", DelegatingStrColumn::new); } /** * The fraction of randomly excluded distance restraints during modeling. * In HADDOCK, this is used along with ambiguous interface restraints (AIRs) * to account for uncertainties in AIRs. * @return FloatColumn */ public FloatColumn getRandomExclusionFraction() { return delegate.getColumn("random_exclusion_fraction", DelegatingFloatColumn::new); } /** * The lower limit to the distance threshold applied to this distance restraint * in the integrative modeling task. * @return FloatColumn */ public FloatColumn getDistanceLowerLimit() { return delegate.getColumn("distance_lower_limit", DelegatingFloatColumn::new); } /** * The upper limit to the distance threshold applied to this distance restraint * in the integrative modeling task. * @return FloatColumn */ public FloatColumn getDistanceUpperLimit() { return delegate.getColumn("distance_upper_limit", DelegatingFloatColumn::new); } /** * The estimated standard deviation of the lower limit distance threshold applied to this distance restraint * in the integrative modeling task. * @return FloatColumn */ public FloatColumn getDistanceLowerLimitEsd() { return delegate.getColumn("distance_lower_limit_esd", DelegatingFloatColumn::new); } /** * The estimated standard deviation of the upper limit distance threshold applied to this distance restraint * in the integrative modeling task. * @return FloatColumn */ public FloatColumn getDistanceUpperLimitEsd() { return delegate.getColumn("distance_upper_limit_esd", DelegatingFloatColumn::new); } /** * The real number that indicates the probability that the distance restraint * is correct. This number should fall between 0.0 and 1.0. * @return FloatColumn */ public FloatColumn getProbability() { return delegate.getColumn("probability", DelegatingFloatColumn::new); } /** * The type of distance restraint applied. * @return StrColumn */ public StrColumn getRestraintType() { return delegate.getColumn("restraint_type", DelegatingStrColumn::new); } /** * The value of the Maximal Information Co-efficient (MIC), if applicable. * MIC values are correlation measures derived from the genetic profiles * and are used to derive restraint information from quantitative measurements * of genetic interactions. * @return FloatColumn */ public FloatColumn getMicValue() { return delegate.getColumn("mic_value", DelegatingFloatColumn::new); } /** * The distance threshold mean applied to the restraint. * @return FloatColumn */ public FloatColumn getDistanceThresholdMean() { return delegate.getColumn("distance_threshold_mean", DelegatingFloatColumn::new); } /** * The estimated standard deviation of the distance threshold applied to the restraint. * @return FloatColumn */ public FloatColumn getDistanceThresholdEsd() { return delegate.getColumn("distance_threshold_esd", DelegatingFloatColumn::new); } /** * Identifier to the input data from which the distance restraint is derived. * This data item is a pointer to the _ihm_dataset_list.id in the * IHM_DATASET_LIST category. * This data item may not be applicable for all cases. For example, in case of * ambiguous interface restraints where the interface residues are identified * from multiple experiments, the reference to the _ihm_dataset_list.id is * handled in the IHM_INTERFACE_RESIDUE_FEATURE category rather than here. * @return IntColumn */ public IntColumn getDatasetListId() { return delegate.getColumn("dataset_list_id", DelegatingIntColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/IhmEnsembleInfo.java000066400000000000000000000145571476632315300315020ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the IHM_ENSEMBLE_INFO category records the * details of the model clusters or ensembles obtained after * sampling. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class IhmEnsembleInfo extends DelegatingCategory { public IhmEnsembleInfo(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "ensemble_id": return getEnsembleId(); case "ensemble_name": return getEnsembleName(); case "post_process_id": return getPostProcessId(); case "model_group_id": return getModelGroupId(); case "model_group_superimposed_flag": return getModelGroupSuperimposedFlag(); case "ensemble_clustering_method": return getEnsembleClusteringMethod(); case "ensemble_clustering_feature": return getEnsembleClusteringFeature(); case "num_ensemble_models": return getNumEnsembleModels(); case "num_ensemble_models_deposited": return getNumEnsembleModelsDeposited(); case "ensemble_precision_value": return getEnsemblePrecisionValue(); case "ensemble_file_id": return getEnsembleFileId(); case "details": return getDetails(); case "sub_sample_flag": return getSubSampleFlag(); case "sub_sampling_type": return getSubSamplingType(); default: return new DelegatingColumn(column); } } /** * A unique id for the ensemble. * @return IntColumn */ public IntColumn getEnsembleId() { return delegate.getColumn("ensemble_id", DelegatingIntColumn::new); } /** * An optional name for the cluster or ensemble for better description. * @return StrColumn */ public StrColumn getEnsembleName() { return delegate.getColumn("ensemble_name", DelegatingStrColumn::new); } /** * An identifier for the post modeling analyses carried out. * This data item is a pointer to _ihm_modeling_post_process.id in * the IHM_MODELING_POST_PROCESS category. * @return IntColumn */ public IntColumn getPostProcessId() { return delegate.getColumn("post_process_id", DelegatingIntColumn::new); } /** * An identifier for the cluster or group of models being deposited. * This data item is a pointer to the _ihm_model_group.id * in the IHM_MODEL_GROUP category. * @return IntColumn */ public IntColumn getModelGroupId() { return delegate.getColumn("model_group_id", DelegatingIntColumn::new); } /** * Flag to identify if the models in a group or cluster are structurally aligned. * @return StrColumn */ public StrColumn getModelGroupSuperimposedFlag() { return delegate.getColumn("model_group_superimposed_flag", DelegatingStrColumn::new); } /** * The clustering method used to obtain the ensemble, if applicable. * @return StrColumn */ public StrColumn getEnsembleClusteringMethod() { return delegate.getColumn("ensemble_clustering_method", DelegatingStrColumn::new); } /** * The parameter/feature used for clustering the models, if applicable. * @return StrColumn */ public StrColumn getEnsembleClusteringFeature() { return delegate.getColumn("ensemble_clustering_feature", DelegatingStrColumn::new); } /** * The number of models in the current ensemble being described. * @return IntColumn */ public IntColumn getNumEnsembleModels() { return delegate.getColumn("num_ensemble_models", DelegatingIntColumn::new); } /** * The number of models from the current ensemble that is deposited. * @return IntColumn */ public IntColumn getNumEnsembleModelsDeposited() { return delegate.getColumn("num_ensemble_models_deposited", DelegatingIntColumn::new); } /** * The precision of each cluster or ensemble is calculated as dRMSD, which * is the average C-alpha distance root mean square deviation (dRMSD) * between the individual models in the cluster and the cluster centroid. * The cluster centroid is defined as the model with the minimal sum of * dRMSDs to the other models in the cluster or ensemble. * @return FloatColumn */ public FloatColumn getEnsemblePrecisionValue() { return delegate.getColumn("ensemble_precision_value", DelegatingFloatColumn::new); } /** * A reference to the external file containing the structural models * in the ensemble. The number of models in the external file should * correspond to the number of models in the ensemble. This data item * is a pointer to _ihm_external_files.id in the IHM_EXTERNAL_FILES * category. * It is recommended that the large ensemble files be stored as separate * zip files within the same DOI. It is also recommended that large sphere * model ensembles be in binary format, which facilitates faster access. * Currently, a binary dump of co-ordinates in dcd format is suggested. * The topology can be inferred from the IHM_SPHERE_OBJ_SITE and the * ATOM_SITE categories in the corresponding mmCIF file. * @return IntColumn */ public IntColumn getEnsembleFileId() { return delegate.getColumn("ensemble_file_id", DelegatingIntColumn::new); } /** * Additional details regarding the ensemble. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } /** * Indicate if the ensemble consists of sub samples. * @return StrColumn */ public StrColumn getSubSampleFlag() { return delegate.getColumn("sub_sample_flag", DelegatingStrColumn::new); } /** * Indicate the sub sampling type, if applicable. * @return StrColumn */ public StrColumn getSubSamplingType() { return delegate.getColumn("sub_sampling_type", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/IhmEnsembleSubSample.java000066400000000000000000000061221476632315300324670ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the IHM_ENSEMBLE_SUB_SAMPLE category records the * details of the sub samples within the ensembles. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class IhmEnsembleSubSample extends DelegatingCategory { public IhmEnsembleSubSample(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "name": return getName(); case "ensemble_id": return getEnsembleId(); case "num_models": return getNumModels(); case "num_models_deposited": return getNumModelsDeposited(); case "model_group_id": return getModelGroupId(); case "file_id": return getFileId(); default: return new DelegatingColumn(column); } } /** * A unique id for the ensemble sub sample. * @return IntColumn */ public IntColumn getId() { return delegate.getColumn("id", DelegatingIntColumn::new); } /** * A name for the ensemble sub sample. * @return StrColumn */ public StrColumn getName() { return delegate.getColumn("name", DelegatingStrColumn::new); } /** * The ensemble identifier corresponding to the sub sample. * This data item is a pointer to _ihm_ensemble_info.ensemble_id in the IHM_ENSEMBLE_INFO category. * @return IntColumn */ public IntColumn getEnsembleId() { return delegate.getColumn("ensemble_id", DelegatingIntColumn::new); } /** * The number of models in the ensemble sub sample. * @return IntColumn */ public IntColumn getNumModels() { return delegate.getColumn("num_models", DelegatingIntColumn::new); } /** * The number of models in the sub sample that are deposited. * @return IntColumn */ public IntColumn getNumModelsDeposited() { return delegate.getColumn("num_models_deposited", DelegatingIntColumn::new); } /** * The model group identifier corresponding to the sub sample, if applicable. * This data item is a pointer to _ihm_model_group.id in the * IHM_MODEL_GROUP category. * @return IntColumn */ public IntColumn getModelGroupId() { return delegate.getColumn("model_group_id", DelegatingIntColumn::new); } /** * A reference to the external file containing the structural models * in the sub sample. The number of models in the external file should * correspond to the number of models in the sub sample. This data item * is a pointer to _ihm_external_files.id in the IHM_EXTERNAL_FILES * category. * @return IntColumn */ public IntColumn getFileId() { return delegate.getColumn("file_id", DelegatingIntColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/IhmEntityPolySegment.java000066400000000000000000000054471476632315300325750ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the IHM_ENTITY_POLY_SEGMENT category identifies * segments of polymeric entities. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class IhmEntityPolySegment extends DelegatingCategory { public IhmEntityPolySegment(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "entity_id": return getEntityId(); case "seq_id_begin": return getSeqIdBegin(); case "seq_id_end": return getSeqIdEnd(); case "comp_id_begin": return getCompIdBegin(); case "comp_id_end": return getCompIdEnd(); default: return new DelegatingColumn(column); } } /** * A unique identifier for the polymeric segment. * @return IntColumn */ public IntColumn getId() { return delegate.getColumn("id", DelegatingIntColumn::new); } /** * A unique identifier for the polymeric entity. * This data item is a pointer to _entity_poly_seq.entity_id in the * ENTITY_POLY_SEQ category. * @return StrColumn */ public StrColumn getEntityId() { return delegate.getColumn("entity_id", DelegatingStrColumn::new); } /** * The leading residue index for the polymeric segment. * This data item is a pointer to _entity_poly_seq.num in the ENTITY_POLY_SEQ category. * @return IntColumn */ public IntColumn getSeqIdBegin() { return delegate.getColumn("seq_id_begin", DelegatingIntColumn::new); } /** * The trailing residue index for the polymeric segment. * This data item is a pointer to _entity_poly_seq.num in the ENTITY_POLY_SEQ category. * @return IntColumn */ public IntColumn getSeqIdEnd() { return delegate.getColumn("seq_id_end", DelegatingIntColumn::new); } /** * The leading monomer component of the polymeric segment. * This data item is a pointer to _entity_poly_seq.mon_id in the ENTITY_POLY_SEQ category. * @return StrColumn */ public StrColumn getCompIdBegin() { return delegate.getColumn("comp_id_begin", DelegatingStrColumn::new); } /** * The trailing monomer component of the polymeric segment. * This data item is a pointer to _entity_poly_seq.mon_id in the ENTITY_POLY_SEQ category. * @return StrColumn */ public StrColumn getCompIdEnd() { return delegate.getColumn("comp_id_end", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/IhmEntryCollection.java000066400000000000000000000027001476632315300322340ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the IHM_ENTRY_COLLECTION category identify a * collection of IHM entries belonging to a single deposition or group. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class IhmEntryCollection extends DelegatingCategory { public IhmEntryCollection(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "name": return getName(); case "details": return getDetails(); default: return new DelegatingColumn(column); } } /** * A unique identifier for the entry collection assigned by the archive. * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * Name for the entry collection. * @return StrColumn */ public StrColumn getName() { return delegate.getColumn("name", DelegatingStrColumn::new); } /** * Details about the entry collection. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } }IhmEntryCollectionMapping.java000066400000000000000000000025741476632315300335020ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mmpackage org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the IHM_ENTRY_COLLECTION_MAPPING category identify the * entries that belong to a collection. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class IhmEntryCollectionMapping extends DelegatingCategory { public IhmEntryCollectionMapping(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "collection_id": return getCollectionId(); case "entry_id": return getEntryId(); default: return new DelegatingColumn(column); } } /** * Identifier for the entry collection. * This data item is a pointer to _ihm_entry_collection.id in the * IHM_ENTRY_COLLECTION category. * @return StrColumn */ public StrColumn getCollectionId() { return delegate.getColumn("collection_id", DelegatingStrColumn::new); } /** * Identifier for the entry. * This data item is a pointer to _entry.id in the * ENTRY category. * @return StrColumn */ public StrColumn getEntryId() { return delegate.getColumn("entry_id", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/IhmEprRestraint.java000066400000000000000000000100511476632315300315370ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the IHM_EPR_RESTRAINT category records the * details of the EPR data used as restraints in the * IHM modeling. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class IhmEprRestraint extends DelegatingCategory { public IhmEprRestraint(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "ordinal_id": return getOrdinalId(); case "dataset_list_id": return getDatasetListId(); case "model_id": return getModelId(); case "fitting_particle_type": return getFittingParticleType(); case "fitting_method": return getFittingMethod(); case "fitting_method_citation_id": return getFittingMethodCitationId(); case "fitting_state": return getFittingState(); case "fitting_software_id": return getFittingSoftwareId(); case "chi_value": return getChiValue(); case "details": return getDetails(); default: return new DelegatingColumn(column); } } /** * A unique identifier for the EPR restraint description. * @return IntColumn */ public IntColumn getOrdinalId() { return delegate.getColumn("ordinal_id", DelegatingIntColumn::new); } /** * Identifier to the EPR data used. * This data item is a pointer to the _ihm_dataset_list.id in the * IHM_DATASET_LIST category. * @return IntColumn */ public IntColumn getDatasetListId() { return delegate.getColumn("dataset_list_id", DelegatingIntColumn::new); } /** * The model number corresponding to the EPR fitting result presented. * This data item is a pointer to _ihm_model_list.model_id in the * IHM_MODEL_LIST category. * @return IntColumn */ public IntColumn getModelId() { return delegate.getColumn("model_id", DelegatingIntColumn::new); } /** * The type of particle fit to the EPR data. * @return StrColumn */ public StrColumn getFittingParticleType() { return delegate.getColumn("fitting_particle_type", DelegatingStrColumn::new); } /** * The method used for fitting the model to the EPR data. * @return StrColumn */ public StrColumn getFittingMethod() { return delegate.getColumn("fitting_method", DelegatingStrColumn::new); } /** * Identifier pointing to the citation for the fitting method. * This data item is a pointer to _citation.id in the * CITATION category. * @return StrColumn */ public StrColumn getFittingMethodCitationId() { return delegate.getColumn("fitting_method_citation_id", DelegatingStrColumn::new); } /** * An indicator to single or multiple state fitting. * @return StrColumn */ public StrColumn getFittingState() { return delegate.getColumn("fitting_state", DelegatingStrColumn::new); } /** * Identifier pointing to the software used for fitting. * This data item is a pointer to _software.pdbx_ordinal in the * SOFTWARE category. * @return IntColumn */ public IntColumn getFittingSoftwareId() { return delegate.getColumn("fitting_software_id", DelegatingIntColumn::new); } /** * The chi value resulting from fitting the model to the EPR data. * @return FloatColumn */ public FloatColumn getChiValue() { return delegate.getColumn("chi_value", DelegatingFloatColumn::new); } /** * Additional details regarding the EPR restraint used. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/IhmExternalFiles.java000066400000000000000000000063571476632315300317000ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Category provides details regarding external files. The IHM_EXTERNAL_REFERENCE_INFO * category captures the top-level details regarding external data sources. * This category captures the specific details regarding externally stored files * related to the particular I/H model entry. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class IhmExternalFiles extends DelegatingCategory { public IhmExternalFiles(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "reference_id": return getReferenceId(); case "file_path": return getFilePath(); case "file_format": return getFileFormat(); case "content_type": return getContentType(); case "file_size_bytes": return getFileSizeBytes(); case "details": return getDetails(); default: return new DelegatingColumn(column); } } /** * A unique identifier for each external file. * @return IntColumn */ public IntColumn getId() { return delegate.getColumn("id", DelegatingIntColumn::new); } /** * A pointer to the source of the external file - either DOI or locally stored. * This data item is a pointer to _ihm_external_reference_info.reference_id in the * IHM_EXTERNAL_REFERENCE_INFO category. * @return IntColumn */ public IntColumn getReferenceId() { return delegate.getColumn("reference_id", DelegatingIntColumn::new); } /** * The relative path (including filename) for each external file. * Absolute paths (starting with "/") are not permitted. * This is required for identifying individual files from within * a tar-zipped archive file or for identifying supplementary local * files organized within a directory structure. * This data item assumes a POSIX-like directory structure or file path. * @return StrColumn */ public StrColumn getFilePath() { return delegate.getColumn("file_path", DelegatingStrColumn::new); } /** * Format of the external file. * @return StrColumn */ public StrColumn getFileFormat() { return delegate.getColumn("file_format", DelegatingStrColumn::new); } /** * The type of content in the file. * @return StrColumn */ public StrColumn getContentType() { return delegate.getColumn("content_type", DelegatingStrColumn::new); } /** * Storage size of the external file in bytes. * @return FloatColumn */ public FloatColumn getFileSizeBytes() { return delegate.getColumn("file_size_bytes", DelegatingFloatColumn::new); } /** * Additional textual details regarding the external file. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/IhmExternalReferenceInfo.java000066400000000000000000000073151476632315300333430ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Category holds links to other external data sources for the I/H model entry. * Input datasets held in other databases such as EMDB, BMRB, SASBDB etc. * are referenced in the IHM_DATASET_RELATED_DB_REFERENCE category. * This data category, along with IHM_EXTERNAL_FILES category, holds information * regarding other non-database external data sources, such as DOIs (digital * object identifiers) or supplementary files stored locally. The DOIs can either * lead to the external data file(s) directly (as in case of DOIs provided by the PDB) * or might lead to an HTML landing page (as provided by Zenodo). In the latter case, * additional URL (Uniform Resource Locator) information is required to retrieve * the external data file(s). */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class IhmExternalReferenceInfo extends DelegatingCategory { public IhmExternalReferenceInfo(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "reference_id": return getReferenceId(); case "reference_provider": return getReferenceProvider(); case "reference_type": return getReferenceType(); case "reference": return getReference(); case "refers_to": return getRefersTo(); case "associated_url": return getAssociatedUrl(); case "details": return getDetails(); default: return new DelegatingColumn(column); } } /** * A unique identifier for the external reference. * @return IntColumn */ public IntColumn getReferenceId() { return delegate.getColumn("reference_id", DelegatingIntColumn::new); } /** * The name of the reference provider. * @return StrColumn */ public StrColumn getReferenceProvider() { return delegate.getColumn("reference_provider", DelegatingStrColumn::new); } /** * The type of external reference. * Currently, only Digital Object Identifiers (DOIs) and supplementary files * stored locally are supported. * @return StrColumn */ public StrColumn getReferenceType() { return delegate.getColumn("reference_type", DelegatingStrColumn::new); } /** * The external reference or the Digital Object Identifier (DOI). * This field is not relevant for local files. * @return StrColumn */ public StrColumn getReference() { return delegate.getColumn("reference", DelegatingStrColumn::new); } /** * The type of object that the external reference points to, usually * a single file or an archive. * @return StrColumn */ public StrColumn getRefersTo() { return delegate.getColumn("refers_to", DelegatingStrColumn::new); } /** * The Uniform Resource Locator (URL) corresponding to the external reference (DOI). * This URL should link to the corresponding downloadable file or archive and is provided * to enable automated software to download the referenced file or archive. * @return StrColumn */ public StrColumn getAssociatedUrl() { return delegate.getColumn("associated_url", DelegatingStrColumn::new); } /** * Additional details regarding the external reference. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/IhmFeatureList.java000066400000000000000000000033361476632315300313540ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * IHM_FEATURE_LIST is the high level category that provides defintions * to select atoms/residues from polymeric and non-polymeric entities. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class IhmFeatureList extends DelegatingCategory { public IhmFeatureList(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "feature_id": return getFeatureId(); case "feature_type": return getFeatureType(); case "entity_type": return getEntityType(); case "details": return getDetails(); default: return new DelegatingColumn(column); } } /** * A unique identifier for the feature. * @return IntColumn */ public IntColumn getFeatureId() { return delegate.getColumn("feature_id", DelegatingIntColumn::new); } /** * The type of feature. * @return StrColumn */ public StrColumn getFeatureType() { return delegate.getColumn("feature_type", DelegatingStrColumn::new); } /** * The type of entity. * @return StrColumn */ public StrColumn getEntityType() { return delegate.getColumn("entity_type", DelegatingStrColumn::new); } /** * Additional details regarding the feature. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/IhmGaussianObjEnsemble.java000066400000000000000000000162721476632315300330100ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the IHM_GAUSSIAN_OBJ_ENSEMBLE category records the details * of the gaussian objects representing an ensemble or cluster of models. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class IhmGaussianObjEnsemble extends DelegatingCategory { public IhmGaussianObjEnsemble(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "entity_id": return getEntityId(); case "seq_id_begin": return getSeqIdBegin(); case "seq_id_end": return getSeqIdEnd(); case "asym_id": return getAsymId(); case "mean_Cartn_x": return getMeanCartnX(); case "mean_Cartn_y": return getMeanCartnY(); case "mean_Cartn_z": return getMeanCartnZ(); case "weight": return getWeight(); case "covariance_matrix[1][1]": return getCovarianceMatrix11(); case "covariance_matrix[1][2]": return getCovarianceMatrix12(); case "covariance_matrix[1][3]": return getCovarianceMatrix13(); case "covariance_matrix[2][1]": return getCovarianceMatrix21(); case "covariance_matrix[2][2]": return getCovarianceMatrix22(); case "covariance_matrix[2][3]": return getCovarianceMatrix23(); case "covariance_matrix[3][1]": return getCovarianceMatrix31(); case "covariance_matrix[3][2]": return getCovarianceMatrix32(); case "covariance_matrix[3][3]": return getCovarianceMatrix33(); case "ensemble_id": return getEnsembleId(); default: return new DelegatingColumn(column); } } /** * A unique identifier for this gaussian object. * @return IntColumn */ public IntColumn getId() { return delegate.getColumn("id", DelegatingIntColumn::new); } /** * The entity identifier corresponding to this gaussian object. * This data item is a pointer to _entity.id in the ENTITY category. * @return StrColumn */ public StrColumn getEntityId() { return delegate.getColumn("entity_id", DelegatingStrColumn::new); } /** * The leading sequence index corresponding to this gaussian object. * This data item is a pointer to _entity_poly_seq.num in the ENTITY_POLY_SEQ category. * @return IntColumn */ public IntColumn getSeqIdBegin() { return delegate.getColumn("seq_id_begin", DelegatingIntColumn::new); } /** * The trailing sequence index corresponding to this gaussian object. * This data item is a pointer to _entity_poly_seq.num in the ENTITY_POLY_SEQ category. * @return IntColumn */ public IntColumn getSeqIdEnd() { return delegate.getColumn("seq_id_end", DelegatingIntColumn::new); } /** * An asym/strand identifier corresponding to this gaussian object. * This data item is a pointer to _struct_asym.id in the STRUCT_ASYM category. * @return StrColumn */ public StrColumn getAsymId() { return delegate.getColumn("asym_id", DelegatingStrColumn::new); } /** * The mean Cartesian X component corresponding to this gaussian object. * @return FloatColumn */ public FloatColumn getMeanCartnX() { return delegate.getColumn("mean_Cartn_x", DelegatingFloatColumn::new); } /** * The mean Cartesian Y component corresponding to this gaussian object. * @return FloatColumn */ public FloatColumn getMeanCartnY() { return delegate.getColumn("mean_Cartn_y", DelegatingFloatColumn::new); } /** * The mean Cartesian Z component corresponding to this gaussian object. * @return FloatColumn */ public FloatColumn getMeanCartnZ() { return delegate.getColumn("mean_Cartn_z", DelegatingFloatColumn::new); } /** * The weight of the gaussian object. * @return FloatColumn */ public FloatColumn getWeight() { return delegate.getColumn("weight", DelegatingFloatColumn::new); } /** * Data item of the covariance matrix representing the Gaussian object. * @return FloatColumn */ public FloatColumn getCovarianceMatrix11() { return delegate.getColumn("covariance_matrix[1][1]", DelegatingFloatColumn::new); } /** * Data item of the covariance matrix representing the Gaussian object. * @return FloatColumn */ public FloatColumn getCovarianceMatrix12() { return delegate.getColumn("covariance_matrix[1][2]", DelegatingFloatColumn::new); } /** * Data item of the covariance matrix representing the Gaussian object. * @return FloatColumn */ public FloatColumn getCovarianceMatrix13() { return delegate.getColumn("covariance_matrix[1][3]", DelegatingFloatColumn::new); } /** * Data item of the covariance matrix representing the Gaussian object. * @return FloatColumn */ public FloatColumn getCovarianceMatrix21() { return delegate.getColumn("covariance_matrix[2][1]", DelegatingFloatColumn::new); } /** * Data item of the covariance matrix representing the Gaussian object. * @return FloatColumn */ public FloatColumn getCovarianceMatrix22() { return delegate.getColumn("covariance_matrix[2][2]", DelegatingFloatColumn::new); } /** * Data item of the covariance matrix representing the Gaussian object. * @return FloatColumn */ public FloatColumn getCovarianceMatrix23() { return delegate.getColumn("covariance_matrix[2][3]", DelegatingFloatColumn::new); } /** * Data item of the covariance matrix representing the Gaussian object. * @return FloatColumn */ public FloatColumn getCovarianceMatrix31() { return delegate.getColumn("covariance_matrix[3][1]", DelegatingFloatColumn::new); } /** * Data item of the covariance matrix representing the Gaussian object. * @return FloatColumn */ public FloatColumn getCovarianceMatrix32() { return delegate.getColumn("covariance_matrix[3][2]", DelegatingFloatColumn::new); } /** * Data item of the covariance matrix representing the Gaussian object. * @return FloatColumn */ public FloatColumn getCovarianceMatrix33() { return delegate.getColumn("covariance_matrix[3][3]", DelegatingFloatColumn::new); } /** * The ensemble id corresponding to the gaussian object. * This data item is a pointer to _ihm_ensemble_info.ensemble_id * in the IHM_ENSEMBLE_INFO category. * @return IntColumn */ public IntColumn getEnsembleId() { return delegate.getColumn("ensemble_id", DelegatingIntColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/IhmGaussianObjSite.java000066400000000000000000000162411476632315300321560ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the IHM_GAUSSIAN_OBJ_SITE category records the details * of the gaussian objects modeled in the integrative structural model. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class IhmGaussianObjSite extends DelegatingCategory { public IhmGaussianObjSite(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "entity_id": return getEntityId(); case "seq_id_begin": return getSeqIdBegin(); case "seq_id_end": return getSeqIdEnd(); case "asym_id": return getAsymId(); case "mean_Cartn_x": return getMeanCartnX(); case "mean_Cartn_y": return getMeanCartnY(); case "mean_Cartn_z": return getMeanCartnZ(); case "weight": return getWeight(); case "covariance_matrix[1][1]": return getCovarianceMatrix11(); case "covariance_matrix[1][2]": return getCovarianceMatrix12(); case "covariance_matrix[1][3]": return getCovarianceMatrix13(); case "covariance_matrix[2][1]": return getCovarianceMatrix21(); case "covariance_matrix[2][2]": return getCovarianceMatrix22(); case "covariance_matrix[2][3]": return getCovarianceMatrix23(); case "covariance_matrix[3][1]": return getCovarianceMatrix31(); case "covariance_matrix[3][2]": return getCovarianceMatrix32(); case "covariance_matrix[3][3]": return getCovarianceMatrix33(); case "model_id": return getModelId(); default: return new DelegatingColumn(column); } } /** * A unique identifier for this gaussian object in the model. * @return IntColumn */ public IntColumn getId() { return delegate.getColumn("id", DelegatingIntColumn::new); } /** * The entity identifier corresponding to this gaussian object. * This data item is a pointer to _entity.id in the ENTITY category. * @return StrColumn */ public StrColumn getEntityId() { return delegate.getColumn("entity_id", DelegatingStrColumn::new); } /** * The leading sequence index corresponding to this gaussian object. * This data item is a pointer to _entity_poly_seq.num in the ENTITY_POLY_SEQ category. * @return IntColumn */ public IntColumn getSeqIdBegin() { return delegate.getColumn("seq_id_begin", DelegatingIntColumn::new); } /** * The trailing sequence index corresponding to this gaussian object. * This data item is a pointer to _entity_poly_seq.num in the ENTITY_POLY_SEQ category. * @return IntColumn */ public IntColumn getSeqIdEnd() { return delegate.getColumn("seq_id_end", DelegatingIntColumn::new); } /** * An asym/strand identifier corresponding to this gaussian object. * This data item is a pointer to _struct_asym.id in the STRUCT_ASYM category. * @return StrColumn */ public StrColumn getAsymId() { return delegate.getColumn("asym_id", DelegatingStrColumn::new); } /** * The mean Cartesian X component corresponding to this gaussian object. * @return FloatColumn */ public FloatColumn getMeanCartnX() { return delegate.getColumn("mean_Cartn_x", DelegatingFloatColumn::new); } /** * The mean Cartesian Y component corresponding to this gaussian object. * @return FloatColumn */ public FloatColumn getMeanCartnY() { return delegate.getColumn("mean_Cartn_y", DelegatingFloatColumn::new); } /** * The mean Cartesian Z component corresponding to this gaussian object. * @return FloatColumn */ public FloatColumn getMeanCartnZ() { return delegate.getColumn("mean_Cartn_z", DelegatingFloatColumn::new); } /** * The weight of the gaussian object. * @return FloatColumn */ public FloatColumn getWeight() { return delegate.getColumn("weight", DelegatingFloatColumn::new); } /** * Data item of the covariance matrix representing the Gaussian object. * @return FloatColumn */ public FloatColumn getCovarianceMatrix11() { return delegate.getColumn("covariance_matrix[1][1]", DelegatingFloatColumn::new); } /** * Data item of the covariance matrix representing the Gaussian object. * @return FloatColumn */ public FloatColumn getCovarianceMatrix12() { return delegate.getColumn("covariance_matrix[1][2]", DelegatingFloatColumn::new); } /** * Data item of the covariance matrix representing the Gaussian object. * @return FloatColumn */ public FloatColumn getCovarianceMatrix13() { return delegate.getColumn("covariance_matrix[1][3]", DelegatingFloatColumn::new); } /** * Data item of the covariance matrix representing the Gaussian object. * @return FloatColumn */ public FloatColumn getCovarianceMatrix21() { return delegate.getColumn("covariance_matrix[2][1]", DelegatingFloatColumn::new); } /** * Data item of the covariance matrix representing the Gaussian object. * @return FloatColumn */ public FloatColumn getCovarianceMatrix22() { return delegate.getColumn("covariance_matrix[2][2]", DelegatingFloatColumn::new); } /** * Data item of the covariance matrix representing the Gaussian object. * @return FloatColumn */ public FloatColumn getCovarianceMatrix23() { return delegate.getColumn("covariance_matrix[2][3]", DelegatingFloatColumn::new); } /** * Data item of the covariance matrix representing the Gaussian object. * @return FloatColumn */ public FloatColumn getCovarianceMatrix31() { return delegate.getColumn("covariance_matrix[3][1]", DelegatingFloatColumn::new); } /** * Data item of the covariance matrix representing the Gaussian object. * @return FloatColumn */ public FloatColumn getCovarianceMatrix32() { return delegate.getColumn("covariance_matrix[3][2]", DelegatingFloatColumn::new); } /** * Data item of the covariance matrix representing the Gaussian object. * @return FloatColumn */ public FloatColumn getCovarianceMatrix33() { return delegate.getColumn("covariance_matrix[3][3]", DelegatingFloatColumn::new); } /** * The model id corresponding to the gaussian object. * This data item is a pointer to _ihm_model_list.model_id * in the IHM_MODEL_LIST category. * @return IntColumn */ public IntColumn getModelId() { return delegate.getColumn("model_id", DelegatingIntColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/IhmGeometricObjectAxis.java000066400000000000000000000035101476632315300330110ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the IHM_GEOMETRIC_OBJECT_AXIS category records the details of * an axis used in a spatial restraint. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class IhmGeometricObjectAxis extends DelegatingCategory { public IhmGeometricObjectAxis(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "object_id": return getObjectId(); case "axis_type": return getAxisType(); case "transformation_id": return getTransformationId(); default: return new DelegatingColumn(column); } } /** * Identifier to the geometric object. * This data item is a pointer to the _ihm_geometric_object_list.object_id in the * IHM_GEOMETRIC_OBJECT_LIST category. * @return IntColumn */ public IntColumn getObjectId() { return delegate.getColumn("object_id", DelegatingIntColumn::new); } /** * The type of axis. * @return StrColumn */ public StrColumn getAxisType() { return delegate.getColumn("axis_type", DelegatingStrColumn::new); } /** * Identifier to the description of the transformation. * This data item is a pointer to the _ihm_geometric_object_transformation.id in the * IHM_GEOMETRIC_OBJECT_TRANSFORMATION category. * If no transformation is provide, identity transformation is assumed. * @return IntColumn */ public IntColumn getTransformationId() { return delegate.getColumn("transformation_id", DelegatingIntColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/IhmGeometricObjectCenter.java000066400000000000000000000033221476632315300333260ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the IHM_GEOMETRIC_OBJECT_CENTER category records the center of * geometric objects used as restraints in the integrative modeling study. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class IhmGeometricObjectCenter extends DelegatingCategory { public IhmGeometricObjectCenter(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "xcoord": return getXcoord(); case "ycoord": return getYcoord(); case "zcoord": return getZcoord(); default: return new DelegatingColumn(column); } } /** * A unique identifier for the center. * @return IntColumn */ public IntColumn getId() { return delegate.getColumn("id", DelegatingIntColumn::new); } /** * The x-coordinate of the center. * @return FloatColumn */ public FloatColumn getXcoord() { return delegate.getColumn("xcoord", DelegatingFloatColumn::new); } /** * The y-coordinate of the center. * @return FloatColumn */ public FloatColumn getYcoord() { return delegate.getColumn("ycoord", DelegatingFloatColumn::new); } /** * The z-coordinate of the center. * @return FloatColumn */ public FloatColumn getZcoord() { return delegate.getColumn("zcoord", DelegatingFloatColumn::new); } }IhmGeometricObjectDistanceRestraint.java000066400000000000000000000142401476632315300354560ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mmpackage org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the IHM_GEOMETRIC_OBJECT_DISTANCE_RESTRAINT category records the * details of distance restraints involving geometric objects. * * If the geometric object involved is a plane, then the distance * is along the normal following the right-hand rule. * So for the xy plane, distance is along the z axis in the positive * direction, 'above' the plane such that negative distances * corresponded to positions below the plane. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class IhmGeometricObjectDistanceRestraint extends DelegatingCategory { public IhmGeometricObjectDistanceRestraint(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "object_id": return getObjectId(); case "feature_id": return getFeatureId(); case "object_characteristic": return getObjectCharacteristic(); case "restraint_type": return getRestraintType(); case "harmonic_force_constant": return getHarmonicForceConstant(); case "group_conditionality": return getGroupConditionality(); case "distance_lower_limit": return getDistanceLowerLimit(); case "distance_upper_limit": return getDistanceUpperLimit(); case "distance_lower_limit_esd": return getDistanceLowerLimitEsd(); case "distance_upper_limit_esd": return getDistanceUpperLimitEsd(); case "distance_probability": return getDistanceProbability(); case "dataset_list_id": return getDatasetListId(); case "details": return getDetails(); default: return new DelegatingColumn(column); } } /** * A unique id for the geometric object distance restraint. * @return IntColumn */ public IntColumn getId() { return delegate.getColumn("id", DelegatingIntColumn::new); } /** * Identifier to the geometric object involved in the distance restraint. * This data item is a pointer to the _ihm_geometric_object_list.object_id in the * IHM_GEOMETRIC_OBJECT_LIST category. * @return IntColumn */ public IntColumn getObjectId() { return delegate.getColumn("object_id", DelegatingIntColumn::new); } /** * Identifier to the molecular feature involved in the distance restraint. * This data item is a pointer to the _ihm_feature_list.feature_id in the * IHM_FEATURE_LIST category. * @return IntColumn */ public IntColumn getFeatureId() { return delegate.getColumn("feature_id", DelegatingIntColumn::new); } /** * The characteristic of the geometric object used in the restraint. * @return StrColumn */ public StrColumn getObjectCharacteristic() { return delegate.getColumn("object_characteristic", DelegatingStrColumn::new); } /** * The type of restraint applied. * @return StrColumn */ public StrColumn getRestraintType() { return delegate.getColumn("restraint_type", DelegatingStrColumn::new); } /** * The harmonic force constant, if applicable. * @return FloatColumn */ public FloatColumn getHarmonicForceConstant() { return delegate.getColumn("harmonic_force_constant", DelegatingFloatColumn::new); } /** * If a group of atoms or residues are restrained, this data item defines * the conditionality based on which the restraint is applied in the modeling. * @return StrColumn */ public StrColumn getGroupConditionality() { return delegate.getColumn("group_conditionality", DelegatingStrColumn::new); } /** * The lower limit to the distance threshold, if applicable. * @return FloatColumn */ public FloatColumn getDistanceLowerLimit() { return delegate.getColumn("distance_lower_limit", DelegatingFloatColumn::new); } /** * The upper limit to the distance threshold, if applicable. * @return FloatColumn */ public FloatColumn getDistanceUpperLimit() { return delegate.getColumn("distance_upper_limit", DelegatingFloatColumn::new); } /** * The estimated standard deviation of the lower limit distance threshold, if applicable. * @return FloatColumn */ public FloatColumn getDistanceLowerLimitEsd() { return delegate.getColumn("distance_lower_limit_esd", DelegatingFloatColumn::new); } /** * The estimated standard deviation of the upper limit distance threshold, if applicable. * @return FloatColumn */ public FloatColumn getDistanceUpperLimitEsd() { return delegate.getColumn("distance_upper_limit_esd", DelegatingFloatColumn::new); } /** * The real number that indicates the probability that the distance restraint * is correct. This number should fall between 0.0 and 1.0. * @return FloatColumn */ public FloatColumn getDistanceProbability() { return delegate.getColumn("distance_probability", DelegatingFloatColumn::new); } /** * Identifier to the input data from which the restraint is derived. * This data item is a pointer to the _ihm_dataset_list.id in the * IHM_DATASET_LIST category. * @return IntColumn */ public IntColumn getDatasetListId() { return delegate.getColumn("dataset_list_id", DelegatingIntColumn::new); } /** * Additional details about the geometric object distance restraints, * especially if _ihm_geometric_object_distance_restraint.restraint_type or * _ihm_geometric_object_distance_restraint.object_characteristic is "other". * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } }IhmGeometricObjectHalfTorus.java000066400000000000000000000032021476632315300337330ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mmpackage org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the IHM_GEOMETRIC_OBJECT_HALF_TORUS category records the parameters of * half-torus that represents a membrane. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class IhmGeometricObjectHalfTorus extends DelegatingCategory { public IhmGeometricObjectHalfTorus(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "object_id": return getObjectId(); case "thickness_th": return getThicknessTh(); case "section": return getSection(); default: return new DelegatingColumn(column); } } /** * Identifier to the geometric object. * This data item is a pointer to the _ihm_geometric_object_torus.object_id in the * IHM_GEOMETRIC_OBJECT_TORUS category. * @return IntColumn */ public IntColumn getObjectId() { return delegate.getColumn("object_id", DelegatingIntColumn::new); } /** * Thickness "th" of the half-torus. * @return FloatColumn */ public FloatColumn getThicknessTh() { return delegate.getColumn("thickness_th", DelegatingFloatColumn::new); } /** * The section of the torus representing the half-torus. * @return StrColumn */ public StrColumn getSection() { return delegate.getColumn("section", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/IhmGeometricObjectList.java000066400000000000000000000034721476632315300330270ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the IHM_GEOMETRIC_OBJECT_LIST category records the list of * geometric objects used as restraints in the integrative modeling study. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class IhmGeometricObjectList extends DelegatingCategory { public IhmGeometricObjectList(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "object_id": return getObjectId(); case "object_type": return getObjectType(); case "object_name": return getObjectName(); case "object_description": return getObjectDescription(); default: return new DelegatingColumn(column); } } /** * A unique identifier for the geometric object. * @return IntColumn */ public IntColumn getObjectId() { return delegate.getColumn("object_id", DelegatingIntColumn::new); } /** * The type of geometric object. * @return StrColumn */ public StrColumn getObjectType() { return delegate.getColumn("object_type", DelegatingStrColumn::new); } /** * User-provided name for the object. * @return StrColumn */ public StrColumn getObjectName() { return delegate.getColumn("object_name", DelegatingStrColumn::new); } /** * Brief description of the geometric object. * @return StrColumn */ public StrColumn getObjectDescription() { return delegate.getColumn("object_description", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/IhmGeometricObjectPlane.java000066400000000000000000000035201476632315300331450ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the IHM_GEOMETRIC_OBJECT_PLANE category records the details of * a plane used in a spatial restraint. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class IhmGeometricObjectPlane extends DelegatingCategory { public IhmGeometricObjectPlane(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "object_id": return getObjectId(); case "plane_type": return getPlaneType(); case "transformation_id": return getTransformationId(); default: return new DelegatingColumn(column); } } /** * Identifier to the geometric object. * This data item is a pointer to the _ihm_geometric_object_list.object_id in the * IHM_GEOMETRIC_OBJECT_LIST category. * @return IntColumn */ public IntColumn getObjectId() { return delegate.getColumn("object_id", DelegatingIntColumn::new); } /** * The type of plane. * @return StrColumn */ public StrColumn getPlaneType() { return delegate.getColumn("plane_type", DelegatingStrColumn::new); } /** * Identifier to the description of the transformation. * This data item is a pointer to the _ihm_geometric_object_transformation.id in the * IHM_GEOMETRIC_OBJECT_TRANSFORMATION category. * If no transformation is provide, identity transformation is assumed. * @return IntColumn */ public IntColumn getTransformationId() { return delegate.getColumn("transformation_id", DelegatingIntColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/IhmGeometricObjectSphere.java000066400000000000000000000043251476632315300333400ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the IHM_GEOMETRIC_OBJECT_SPHERE category records the parameters of * a sphere. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class IhmGeometricObjectSphere extends DelegatingCategory { public IhmGeometricObjectSphere(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "object_id": return getObjectId(); case "center_id": return getCenterId(); case "transformation_id": return getTransformationId(); case "radius_r": return getRadiusR(); default: return new DelegatingColumn(column); } } /** * Identifier to the geometric object. * This data item is a pointer to the _ihm_geometric_object_list.object_id in the * IHM_GEOMETRIC_OBJECT_LIST category. * @return IntColumn */ public IntColumn getObjectId() { return delegate.getColumn("object_id", DelegatingIntColumn::new); } /** * Identifier to the description of the center. * This data item is a pointer to the _ihm_geometric_object_center.id in the * IHM_GEOMETRIC_OBJECT_CENTER category. * @return IntColumn */ public IntColumn getCenterId() { return delegate.getColumn("center_id", DelegatingIntColumn::new); } /** * Identifier to the description of the transformation. * This data item is a pointer to the _ihm_geometric_object_transformation.id in the * IHM_GEOMETRIC_OBJECT_TRANSFORMATION category. * If no transformation is provide, identity transformation is assumed. * @return IntColumn */ public IntColumn getTransformationId() { return delegate.getColumn("transformation_id", DelegatingIntColumn::new); } /** * Radius "r" of the sphere. * @return FloatColumn */ public FloatColumn getRadiusR() { return delegate.getColumn("radius_r", DelegatingFloatColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/IhmGeometricObjectTorus.java000066400000000000000000000052761476632315300332340ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the IHM_GEOMETRIC_OBJECT_TORUS category records the parameters of * a torus. By definition, the base plane of the torus is the XY plane. The * `ihm_geometric_object_transformation` category can be used to generate * transformations to any other plane. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class IhmGeometricObjectTorus extends DelegatingCategory { public IhmGeometricObjectTorus(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "object_id": return getObjectId(); case "center_id": return getCenterId(); case "transformation_id": return getTransformationId(); case "major_radius_R": return getMajorRadiusR(); case "minor_radius_r": return getMinorRadiusR(); default: return new DelegatingColumn(column); } } /** * Identifier to the geometric object. * This data item is a pointer to the _ihm_geometric_object_list.object_id in the * IHM_GEOMETRIC_OBJECT_LIST category. * @return IntColumn */ public IntColumn getObjectId() { return delegate.getColumn("object_id", DelegatingIntColumn::new); } /** * Identifier to the description of the center. * This data item is a pointer to the _ihm_geometric_object_center.id in the * IHM_GEOMETRIC_OBJECT_CENTER category. * @return IntColumn */ public IntColumn getCenterId() { return delegate.getColumn("center_id", DelegatingIntColumn::new); } /** * Identifier to the description of the transformation. * This data item is a pointer to the _ihm_geometric_object_transformation.id in the * IHM_GEOMETRIC_OBJECT_TRANSFORMATION category. * If no transformation is provide, identity transformation is assumed. * @return IntColumn */ public IntColumn getTransformationId() { return delegate.getColumn("transformation_id", DelegatingIntColumn::new); } /** * Major radius "R" of the torus. * @return FloatColumn */ public FloatColumn getMajorRadiusR() { return delegate.getColumn("major_radius_R", DelegatingFloatColumn::new); } /** * Minor radius "r" of the torus. * @return FloatColumn */ public FloatColumn getMinorRadiusR() { return delegate.getColumn("minor_radius_r", DelegatingFloatColumn::new); } }IhmGeometricObjectTransformation.java000066400000000000000000000114731476632315300350430ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mmpackage org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the IHM_GEOMETRIC_OBJECT_TRANSFORMATION category records the * details of the rotation matrix and translation vector applied for transforming * the geometric object. * If no transformation is provide, identity transformation is assumed. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class IhmGeometricObjectTransformation extends DelegatingCategory { public IhmGeometricObjectTransformation(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "rot_matrix[1][1]": return getRotMatrix11(); case "rot_matrix[2][1]": return getRotMatrix21(); case "rot_matrix[3][1]": return getRotMatrix31(); case "rot_matrix[1][2]": return getRotMatrix12(); case "rot_matrix[2][2]": return getRotMatrix22(); case "rot_matrix[3][2]": return getRotMatrix32(); case "rot_matrix[1][3]": return getRotMatrix13(); case "rot_matrix[2][3]": return getRotMatrix23(); case "rot_matrix[3][3]": return getRotMatrix33(); case "tr_vector[1]": return getTrVector1(); case "tr_vector[2]": return getTrVector2(); case "tr_vector[3]": return getTrVector3(); default: return new DelegatingColumn(column); } } /** * A unique identifier for the transformation. * @return IntColumn */ public IntColumn getId() { return delegate.getColumn("id", DelegatingIntColumn::new); } /** * Data item of the rotation matrix used in the transformation. * @return FloatColumn */ public FloatColumn getRotMatrix11() { return delegate.getColumn("rot_matrix[1][1]", DelegatingFloatColumn::new); } /** * Data item of the rotation matrix used in the transformation. * @return FloatColumn */ public FloatColumn getRotMatrix21() { return delegate.getColumn("rot_matrix[2][1]", DelegatingFloatColumn::new); } /** * Data item of the rotation matrix used in the transformation. * @return FloatColumn */ public FloatColumn getRotMatrix31() { return delegate.getColumn("rot_matrix[3][1]", DelegatingFloatColumn::new); } /** * Data item of the rotation matrix used in the transformation. * @return FloatColumn */ public FloatColumn getRotMatrix12() { return delegate.getColumn("rot_matrix[1][2]", DelegatingFloatColumn::new); } /** * Data item of the rotation matrix used in the transformation. * @return FloatColumn */ public FloatColumn getRotMatrix22() { return delegate.getColumn("rot_matrix[2][2]", DelegatingFloatColumn::new); } /** * Data item of the rotation matrix used in the transformation. * @return FloatColumn */ public FloatColumn getRotMatrix32() { return delegate.getColumn("rot_matrix[3][2]", DelegatingFloatColumn::new); } /** * Data item of the rotation matrix used in the transformation. * @return FloatColumn */ public FloatColumn getRotMatrix13() { return delegate.getColumn("rot_matrix[1][3]", DelegatingFloatColumn::new); } /** * Data item of the rotation matrix used in the transformation. * @return FloatColumn */ public FloatColumn getRotMatrix23() { return delegate.getColumn("rot_matrix[2][3]", DelegatingFloatColumn::new); } /** * Data item of the rotation matrix used in the transformation. * @return FloatColumn */ public FloatColumn getRotMatrix33() { return delegate.getColumn("rot_matrix[3][3]", DelegatingFloatColumn::new); } /** * Data item of the translation vector used in the transformation. * @return FloatColumn */ public FloatColumn getTrVector1() { return delegate.getColumn("tr_vector[1]", DelegatingFloatColumn::new); } /** * Data item of the translation vector used in the transformation. * @return FloatColumn */ public FloatColumn getTrVector2() { return delegate.getColumn("tr_vector[2]", DelegatingFloatColumn::new); } /** * Data item of the translation vector used in the transformation. * @return FloatColumn */ public FloatColumn getTrVector3() { return delegate.getColumn("tr_vector[3]", DelegatingFloatColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/IhmHdxRestraint.java000066400000000000000000000046711476632315300315470ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the IHM_HDX_RESTRAINT category captures the * details of restraints derived from Hydrogen-Deuterium * Exchange experiments. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class IhmHdxRestraint extends DelegatingCategory { public IhmHdxRestraint(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "feature_id": return getFeatureId(); case "protection_factor": return getProtectionFactor(); case "dataset_list_id": return getDatasetListId(); case "details": return getDetails(); default: return new DelegatingColumn(column); } } /** * A unique identifier for the category. * @return IntColumn */ public IntColumn getId() { return delegate.getColumn("id", DelegatingIntColumn::new); } /** * Identifier for the peptide / residue feature. * This data item is a pointer to _ihm_feature_list.feature_id in the * IHM_FEATURE_LIST category. * @return IntColumn */ public IntColumn getFeatureId() { return delegate.getColumn("feature_id", DelegatingIntColumn::new); } /** * The value of the protection factor determined from HDX experiments. * These are reported as log(protection factor). Protection factors * are scaling factors and are unitless. * @return FloatColumn */ public FloatColumn getProtectionFactor() { return delegate.getColumn("protection_factor", DelegatingFloatColumn::new); } /** * Identifier to the HDX input data from which the restraints are derived. * This data item is a pointer to the _ihm_dataset_list.id in the * IHM_DATASET_LIST category. * @return IntColumn */ public IntColumn getDatasetListId() { return delegate.getColumn("dataset_list_id", DelegatingIntColumn::new); } /** * Additional details regarding the HDX restraint. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } }IhmHydroxylRadicalFpRestraint.java000066400000000000000000000123261476632315300343310ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mmpackage org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the IHM_HYDROXYL_RADICAL_FP_RESTRAINT category records the * restraints derived from hydroxyl radical footprinting experiment. * These restraints provide information regarding solvent accessible surface * area of residues. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class IhmHydroxylRadicalFpRestraint extends DelegatingCategory { public IhmHydroxylRadicalFpRestraint(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "group_id": return getGroupId(); case "entity_description": return getEntityDescription(); case "entity_id": return getEntityId(); case "asym_id": return getAsymId(); case "comp_id": return getCompId(); case "seq_id": return getSeqId(); case "fp_rate": return getFpRate(); case "fp_rate_error": return getFpRateError(); case "log_pf": return getLogPf(); case "log_pf_error": return getLogPfError(); case "predicted_sasa": return getPredictedSasa(); case "dataset_list_id": return getDatasetListId(); case "software_id": return getSoftwareId(); default: return new DelegatingColumn(column); } } /** * A unique identifier for the hydroxyl radical footprinting restraint. * @return IntColumn */ public IntColumn getId() { return delegate.getColumn("id", DelegatingIntColumn::new); } /** * An identifier to group the hydroxyl radical footprinting restraints. * @return IntColumn */ public IntColumn getGroupId() { return delegate.getColumn("group_id", DelegatingIntColumn::new); } /** * A text description of the molecular entity. * @return StrColumn */ public StrColumn getEntityDescription() { return delegate.getColumn("entity_description", DelegatingStrColumn::new); } /** * The entity identifier. * This data item is a pointer to _entity_poly_seq.entity_id in the * ENTITY_POLY_SEQ category. * @return StrColumn */ public StrColumn getEntityId() { return delegate.getColumn("entity_id", DelegatingStrColumn::new); } /** * An asym/strand identifier. * This data item is a pointer to _struct_asym.id in the * STRUCT_ASYM category. * @return StrColumn */ public StrColumn getAsymId() { return delegate.getColumn("asym_id", DelegatingStrColumn::new); } /** * The component identifier for the residue. * This data item is a pointer to _entity_poly_seq.mon_id in the ENTITY_POLY_SEQ category. * @return StrColumn */ public StrColumn getCompId() { return delegate.getColumn("comp_id", DelegatingStrColumn::new); } /** * The sequence index for the residue. * This data item is a pointer to _entity_poly_seq.num in the ENTITY_POLY_SEQ category. * @return IntColumn */ public IntColumn getSeqId() { return delegate.getColumn("seq_id", DelegatingIntColumn::new); } /** * The footprinting rate. * @return FloatColumn */ public FloatColumn getFpRate() { return delegate.getColumn("fp_rate", DelegatingFloatColumn::new); } /** * The footprinting rate error. * @return FloatColumn */ public FloatColumn getFpRateError() { return delegate.getColumn("fp_rate_error", DelegatingFloatColumn::new); } /** * Log (base 10) protection factor. * @return FloatColumn */ public FloatColumn getLogPf() { return delegate.getColumn("log_pf", DelegatingFloatColumn::new); } /** * Error of Log (base 10) protection factor. * @return FloatColumn */ public FloatColumn getLogPfError() { return delegate.getColumn("log_pf_error", DelegatingFloatColumn::new); } /** * The predicted solvent accessible surface area. * @return FloatColumn */ public FloatColumn getPredictedSasa() { return delegate.getColumn("predicted_sasa", DelegatingFloatColumn::new); } /** * Identifier to the hydroxyl radical footprinting dataset. * This data item is a pointer to the _ihm_dataset_list.id in the * IHM_DATASET_LIST category. * @return IntColumn */ public IntColumn getDatasetListId() { return delegate.getColumn("dataset_list_id", DelegatingIntColumn::new); } /** * Identifier to the software used to obtain the restraint. * This data item is a pointer to the _software.pdbx_ordinal in the * SOFTWARE category. * @return IntColumn */ public IntColumn getSoftwareId() { return delegate.getColumn("software_id", DelegatingIntColumn::new); } }IhmInterfaceResidueFeature.java000066400000000000000000000062311476632315300336000ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mmpackage org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the IHM_INTERFACE_RESIDUE_FEATURE category captures the * details of residues that are identified to be at the binding interface * from experiments. This information is used by modeling software such as * HADDOCK to create a set of ambiguous distance restraints at the binding * interface between the molecular entities involved. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class IhmInterfaceResidueFeature extends DelegatingCategory { public IhmInterfaceResidueFeature(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "ordinal_id": return getOrdinalId(); case "feature_id": return getFeatureId(); case "binding_partner_entity_id": return getBindingPartnerEntityId(); case "binding_partner_asym_id": return getBindingPartnerAsymId(); case "dataset_list_id": return getDatasetListId(); case "details": return getDetails(); default: return new DelegatingColumn(column); } } /** * A unique identifier for the category. * @return IntColumn */ public IntColumn getOrdinalId() { return delegate.getColumn("ordinal_id", DelegatingIntColumn::new); } /** * Identifier for the interface residue feature that defines the interface residue. * This data item is a pointer to _ihm_feature_list.feature_id in the * IHM_FEATURE_LIST category. * @return IntColumn */ public IntColumn getFeatureId() { return delegate.getColumn("feature_id", DelegatingIntColumn::new); } /** * The entity identifier of the binding partner at the interface. * This data item is a pointer to _entity.id in the ENTITY category. * @return StrColumn */ public StrColumn getBindingPartnerEntityId() { return delegate.getColumn("binding_partner_entity_id", DelegatingStrColumn::new); } /** * An asym/strand identifier for the binding partner at the interface, if applicable. * This data item is a pointer to _struct_asym.id in the * STRUCT_ASYM category. * @return StrColumn */ public StrColumn getBindingPartnerAsymId() { return delegate.getColumn("binding_partner_asym_id", DelegatingStrColumn::new); } /** * Identifier to the input data from which the interface residue is determined. * This data item is a pointer to the _ihm_dataset_list.id in the * IHM_DATASET_LIST category. * @return IntColumn */ public IntColumn getDatasetListId() { return delegate.getColumn("dataset_list_id", DelegatingIntColumn::new); } /** * Additional details regarding the interface residue. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/IhmKineticRate.java000066400000000000000000000100441476632315300313210ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the IHM_KINETIC_RATE category records the * details of kinetic rates obtained from biophysical experiments. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class IhmKineticRate extends DelegatingCategory { public IhmKineticRate(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "transition_rate_constant": return getTransitionRateConstant(); case "equilibrium_constant": return getEquilibriumConstant(); case "equilibrium_constant_determination_method": return getEquilibriumConstantDeterminationMethod(); case "equilibrium_constant_unit": return getEquilibriumConstantUnit(); case "details": return getDetails(); case "scheme_connectivity_id": return getSchemeConnectivityId(); case "dataset_group_id": return getDatasetGroupId(); case "external_file_id": return getExternalFileId(); default: return new DelegatingColumn(column); } } /** * An identifier for the kinetic rate. * @return IntColumn */ public IntColumn getId() { return delegate.getColumn("id", DelegatingIntColumn::new); } /** * The transition rate constant per second. * @return FloatColumn */ public FloatColumn getTransitionRateConstant() { return delegate.getColumn("transition_rate_constant", DelegatingFloatColumn::new); } /** * The equilibrium constant. * @return FloatColumn */ public FloatColumn getEquilibriumConstant() { return delegate.getColumn("equilibrium_constant", DelegatingFloatColumn::new); } /** * Method used to determine the equilibrium constant. * @return StrColumn */ public StrColumn getEquilibriumConstantDeterminationMethod() { return delegate.getColumn("equilibrium_constant_determination_method", DelegatingStrColumn::new); } /** * Unit of the equilibrium constant, if applicable. * If the kinetics describes a conformational change, then the equilibrium constant will not have a unit. * If however a complex is involved, then a unit may be necessary. * @return StrColumn */ public StrColumn getEquilibriumConstantUnit() { return delegate.getColumn("equilibrium_constant_unit", DelegatingStrColumn::new); } /** * Additional details about the kinetic rate. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } /** * Identifier for the multi-state scheme connectivity. * This data item is a pointer to _ihm_multi_state_scheme_connectivity.id in the * IHM_MULTI_STATE_SCHEME_CONNECTIVITY category. * @return IntColumn */ public IntColumn getSchemeConnectivityId() { return delegate.getColumn("scheme_connectivity_id", DelegatingIntColumn::new); } /** * Identifier for the dataset group from which the kinetic rates are obtained. * This data item is a pointer to _ihm_dataset_group.id in the * IHM_DATASET_GROUP data category. * @return IntColumn */ public IntColumn getDatasetGroupId() { return delegate.getColumn("dataset_group_id", DelegatingIntColumn::new); } /** * Identifier for the external file corresponding to the kinetic rate measurement. * This data item is a pointer to _ihm_external_files.id in the * IHM_EXTERNAL_FILES data category. * @return IntColumn */ public IntColumn getExternalFileId() { return delegate.getColumn("external_file_id", DelegatingIntColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/IhmLigandProbe.java000066400000000000000000000040311476632315300313040ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the IHM_LIGAND_PROBE category identifies * non-polymeric entities (ligands) that are used as probes. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class IhmLigandProbe extends DelegatingCategory { public IhmLigandProbe(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "probe_id": return getProbeId(); case "entity_id": return getEntityId(); case "details": return getDetails(); case "dataset_list_id": return getDatasetListId(); default: return new DelegatingColumn(column); } } /** * An identifier for the probe. * This data item is a pointer to _ihm_probe_list.probe_id * in the IHM_PROBE_LIST category. * @return IntColumn */ public IntColumn getProbeId() { return delegate.getColumn("probe_id", DelegatingIntColumn::new); } /** * The entity id of the ligand. * This data item is a pointer to _entity.id in the ENTITY category. * @return StrColumn */ public StrColumn getEntityId() { return delegate.getColumn("entity_id", DelegatingStrColumn::new); } /** * Additional details regarding the ligand probe. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } /** * An identifier for the experimental dataset corresponding * to the ligand probe. * This data item is a pointer to _ihm_dataset_list.id in the * IHM_DATASET_LIST category. * @return IntColumn */ public IntColumn getDatasetListId() { return delegate.getColumn("dataset_list_id", DelegatingIntColumn::new); } }IhmLocalizationDensityFiles.java000066400000000000000000000061671476632315300340260ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mmpackage org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the IHM_LOCALIZATION_DENSITY_FILES category records the * details of files that provide information regarding localization densities * of ensembles. These may be stored externally as local files or linked via * DOI and can be in any accepted format that provides volume information * (CCP4, MRC, etc.). */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class IhmLocalizationDensityFiles extends DelegatingCategory { public IhmLocalizationDensityFiles(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "file_id": return getFileId(); case "ensemble_id": return getEnsembleId(); case "entity_id": return getEntityId(); case "entity_poly_segment_id": return getEntityPolySegmentId(); case "asym_id": return getAsymId(); default: return new DelegatingColumn(column); } } /** * A unique identifier. * @return IntColumn */ public IntColumn getId() { return delegate.getColumn("id", DelegatingIntColumn::new); } /** * The file id for the externally stored localization density file. * This data item is a pointer to _ihm_external_files.id * in the IHM_EXTERNAL_FILES category. * @return IntColumn */ public IntColumn getFileId() { return delegate.getColumn("file_id", DelegatingIntColumn::new); } /** * The ensemble identifier for the ensemble, for which the localization density is provided. * This data item is a pointer to _ihm_ensemble_info.ensemble_id in the IHM_ENSEMBLE_INFO category. * @return IntColumn */ public IntColumn getEnsembleId() { return delegate.getColumn("ensemble_id", DelegatingIntColumn::new); } /** * The entity identifier corresponding to this localization density. * This data item is a pointer to _entity.id in the ENTITY category. * @return StrColumn */ public StrColumn getEntityId() { return delegate.getColumn("entity_id", DelegatingStrColumn::new); } /** * The identifier for the polymeric segment corresponding to this * localization density. * This data item is a pointer to _ihm_entity_poly_segment.id in the * IHM_ENTITY_POLY_SEGMENT category. * @return IntColumn */ public IntColumn getEntityPolySegmentId() { return delegate.getColumn("entity_poly_segment_id", DelegatingIntColumn::new); } /** * An asym/strand identifier corresponding to this localization density. * This data item is a pointer to _struct_asym.id in the STRUCT_ASYM category. * @return StrColumn */ public StrColumn getAsymId() { return delegate.getColumn("asym_id", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/IhmModelGroup.java000066400000000000000000000044111476632315300311750ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * IHM_MODEL_GROUP category defines collections or groups of integrative * structure models. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class IhmModelGroup extends DelegatingCategory { public IhmModelGroup(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "name": return getName(); case "details": return getDetails(); default: return new DelegatingColumn(column); } } /** * A unique identifier for a collection or group of structural models. * This data item can be used to group models into structural clusters * or using other criteria based on experimental data or other * relationships such as those belonging to the same state or time stamp. * An ensemble of models and its representative can either be grouped together * or can be separate groups in the ihm_model_group table. The choice between * the two options should be decided based on how the modeling was carried out * and how the representative was chosen. If the representative is a member of * the ensemble (i.e., best scoring model), then it is recommended that the * representative and the ensemble belong to the same model group. If the * representative is calculated from the ensemble (i.e., centroid), then it is * recommended that the representative be separated into a different group. * @return IntColumn */ public IntColumn getId() { return delegate.getColumn("id", DelegatingIntColumn::new); } /** * A name for the collection of models. * @return StrColumn */ public StrColumn getName() { return delegate.getColumn("name", DelegatingStrColumn::new); } /** * Additional details about the collection of models. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/IhmModelGroupLink.java000066400000000000000000000026061476632315300320170ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * IHM_MODEL_GROUP_LINK category provides the list of structure models present in * a particular structure model group. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class IhmModelGroupLink extends DelegatingCategory { public IhmModelGroupLink(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "model_id": return getModelId(); case "group_id": return getGroupId(); default: return new DelegatingColumn(column); } } /** * An identifier for the structural model. * This data item is a pointer to _ihm_model_list.model_id in the * IHM_MODEL_LIST category. * @return IntColumn */ public IntColumn getModelId() { return delegate.getColumn("model_id", DelegatingIntColumn::new); } /** * An identifier for the structural model group. * This data item is a pointer to _ihm_model_group.id in the * IHM_MODEL_GROUP category. * @return IntColumn */ public IntColumn getGroupId() { return delegate.getColumn("group_id", DelegatingIntColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/IhmModelList.java000066400000000000000000000047121476632315300310200ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the IHM_MODEL_LIST category record the * details of the structure models being deposited. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class IhmModelList extends DelegatingCategory { public IhmModelList(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "model_id": return getModelId(); case "model_name": return getModelName(); case "assembly_id": return getAssemblyId(); case "protocol_id": return getProtocolId(); case "representation_id": return getRepresentationId(); default: return new DelegatingColumn(column); } } /** * A unique identifier for the structural model being deposited. * @return IntColumn */ public IntColumn getModelId() { return delegate.getColumn("model_id", DelegatingIntColumn::new); } /** * A decsriptive name for the model. * @return StrColumn */ public StrColumn getModelName() { return delegate.getColumn("model_name", DelegatingStrColumn::new); } /** * An identifier to the structure assembly corresponding to the model. * This data item is a pointer to the _ihm_struct_assembly.id * in the IHM_STRUCT_ASSEMBLY category. * @return IntColumn */ public IntColumn getAssemblyId() { return delegate.getColumn("assembly_id", DelegatingIntColumn::new); } /** * An identifier to the modeling protocol that produced the model. * This data item is a pointer to the _ihm_modeling_protocol.id * in the IHM_MODELING_PROTOCOL category. * @return IntColumn */ public IntColumn getProtocolId() { return delegate.getColumn("protocol_id", DelegatingIntColumn::new); } /** * An identifier to the multi-scale model representation id of the model. * This data item is a pointer to the _ihm_model_representation.id * in the IHM_MODEL_REPRESENTATION category. * @return IntColumn */ public IntColumn getRepresentationId() { return delegate.getColumn("representation_id", DelegatingIntColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/IhmModelRepresentation.java000066400000000000000000000027641476632315300331140ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the IHM_MODEL_REPRESENTATION category lists the * various mono or multi-scale model representations used in the * integrative modeling study. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class IhmModelRepresentation extends DelegatingCategory { public IhmModelRepresentation(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "name": return getName(); case "details": return getDetails(); default: return new DelegatingColumn(column); } } /** * A unique identifier for the model representation. * @return IntColumn */ public IntColumn getId() { return delegate.getColumn("id", DelegatingIntColumn::new); } /** * Name/brief description for the model representation. * @return StrColumn */ public StrColumn getName() { return delegate.getColumn("name", DelegatingStrColumn::new); } /** * Additional details about the model representation. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } }IhmModelRepresentationDetails.java000066400000000000000000000117261476632315300343410ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mmpackage org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the IHM_MODEL_REPRESENTATION_DETAILS category records the * details about the architecture and representation of structural * models involved in the integrative modeling study. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class IhmModelRepresentationDetails extends DelegatingCategory { public IhmModelRepresentationDetails(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "representation_id": return getRepresentationId(); case "entity_poly_segment_id": return getEntityPolySegmentId(); case "entity_id": return getEntityId(); case "entity_description": return getEntityDescription(); case "entity_asym_id": return getEntityAsymId(); case "model_object_primitive": return getModelObjectPrimitive(); case "starting_model_id": return getStartingModelId(); case "model_mode": return getModelMode(); case "model_granularity": return getModelGranularity(); case "model_object_count": return getModelObjectCount(); case "description": return getDescription(); default: return new DelegatingColumn(column); } } /** * A unique identifier for the category. * @return IntColumn */ public IntColumn getId() { return delegate.getColumn("id", DelegatingIntColumn::new); } /** * An identifier that collects or groups together a set of representations. * This data item is a pointer to _ihm_model_representation.id in the * IHM_MODEL_REPRESENTATION category. * @return IntColumn */ public IntColumn getRepresentationId() { return delegate.getColumn("representation_id", DelegatingIntColumn::new); } /** * The identifier for the polymeric segment in the representation. * This data item is a pointer to _ihm_entity_poly_segment.id in the * IHM_ENTITY_POLY_SEGMENT category. * @return IntColumn */ public IntColumn getEntityPolySegmentId() { return delegate.getColumn("entity_poly_segment_id", DelegatingIntColumn::new); } /** * A unique identifier distinct molecular entities. * This data item is a pointer to _entity.id in the * ENTITY category. * @return StrColumn */ public StrColumn getEntityId() { return delegate.getColumn("entity_id", DelegatingStrColumn::new); } /** * A text description of the molecular entity * @return StrColumn */ public StrColumn getEntityDescription() { return delegate.getColumn("entity_description", DelegatingStrColumn::new); } /** * An asym/strand identifier for the entity molecule. * This data item is a pointer to _struct_asym.id in the * STRUCT_ASYM category. * @return StrColumn */ public StrColumn getEntityAsymId() { return delegate.getColumn("entity_asym_id", DelegatingStrColumn::new); } /** * The primitive object used to model this segment. * @return StrColumn */ public StrColumn getModelObjectPrimitive() { return delegate.getColumn("model_object_primitive", DelegatingStrColumn::new); } /** * The identifier for the starting structural model. * This data item is a pointer to _ihm_starting_model_details.starting_model_id * in the IHM_STARTING_MODEL_DETAILS category. * @return StrColumn */ public StrColumn getStartingModelId() { return delegate.getColumn("starting_model_id", DelegatingStrColumn::new); } /** * The manner in which the segment is modeled. * @return StrColumn */ public StrColumn getModelMode() { return delegate.getColumn("model_mode", DelegatingStrColumn::new); } /** * The level of detail at which model primitive objects are applied to the structure. * @return StrColumn */ public StrColumn getModelGranularity() { return delegate.getColumn("model_granularity", DelegatingStrColumn::new); } /** * The number of primitive objects used to model a feature in the case of 'by-feature' granularity. * @return IntColumn */ public IntColumn getModelObjectCount() { return delegate.getColumn("model_object_count", DelegatingIntColumn::new); } /** * Additional description regarding the model representation. * @return StrColumn */ public StrColumn getDescription() { return delegate.getColumn("description", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/IhmModelRepresentative.java000066400000000000000000000041141476632315300331010ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the IHM_MODEL_REPRESENTATIVE category record the * details of the representative structure model in an ensemble or cluster. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class IhmModelRepresentative extends DelegatingCategory { public IhmModelRepresentative(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "model_group_id": return getModelGroupId(); case "model_id": return getModelId(); case "selection_criteria": return getSelectionCriteria(); default: return new DelegatingColumn(column); } } /** * A unique identifier for the representative of the model group. * @return IntColumn */ public IntColumn getId() { return delegate.getColumn("id", DelegatingIntColumn::new); } /** * The model group identifier corresponding to the representative model. * This data item is a pointer to _ihm_model_group.id in the * IHM_MODEL_GROUP category. * @return IntColumn */ public IntColumn getModelGroupId() { return delegate.getColumn("model_group_id", DelegatingIntColumn::new); } /** * The model identifier corresponding to the representative model. * This data item is a pointer to _ihm_model_list.model_id in the * IHM_MODEL_LIST category. * @return IntColumn */ public IntColumn getModelId() { return delegate.getColumn("model_id", DelegatingIntColumn::new); } /** * The selection criteria based on which the representative is chosen. * @return StrColumn */ public StrColumn getSelectionCriteria() { return delegate.getColumn("selection_criteria", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/IhmModelingPostProcess.java000066400000000000000000000132131476632315300330630ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the IHM_MODELING_POST_PROCESS category records * the details of the post processing of the models/results of * the modeling protocol. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class IhmModelingPostProcess extends DelegatingCategory { public IhmModelingPostProcess(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "protocol_id": return getProtocolId(); case "analysis_id": return getAnalysisId(); case "step_id": return getStepId(); case "struct_assembly_id": return getStructAssemblyId(); case "dataset_group_id": return getDatasetGroupId(); case "type": return getType(); case "feature": return getFeature(); case "feature_name": return getFeatureName(); case "num_models_begin": return getNumModelsBegin(); case "num_models_end": return getNumModelsEnd(); case "script_file_id": return getScriptFileId(); case "software_id": return getSoftwareId(); case "details": return getDetails(); default: return new DelegatingColumn(column); } } /** * A unique identifier for the post modeling analysis/step combination. * @return IntColumn */ public IntColumn getId() { return delegate.getColumn("id", DelegatingIntColumn::new); } /** * An identifier for the modeling protocol, whose post modeling analysis * is being carried out. * This data item is a pointer to the _ihm_modeling_protocol.id * in the IHM_MODELING_PROTOCOL category. * @return IntColumn */ public IntColumn getProtocolId() { return delegate.getColumn("protocol_id", DelegatingIntColumn::new); } /** * An identifier for the post modeling analysis. This data item accounts for * multiple post-modeling analyses that can be carried out. * @return IntColumn */ public IntColumn getAnalysisId() { return delegate.getColumn("analysis_id", DelegatingIntColumn::new); } /** * In a multi-step process, this identifier denotes the particular * step in the post modeling analysis. * @return IntColumn */ public IntColumn getStepId() { return delegate.getColumn("step_id", DelegatingIntColumn::new); } /** * An index for the structural assembly being processed. * This is an indicator to whether the whole assembly is processed * or if only a subset of the structural assembly is processed. * This data item is a pointer to _ihm_struct_assembly.id in the * IHM_STRUCT_ASSEMBLY category. * @return IntColumn */ public IntColumn getStructAssemblyId() { return delegate.getColumn("struct_assembly_id", DelegatingIntColumn::new); } /** * An index for the dataset group being used in the post modeling process. * This data item is a pointer to the _ihm_dataset_group.id in the * IHM_DATASET_GROUP category. * @return IntColumn */ public IntColumn getDatasetGroupId() { return delegate.getColumn("dataset_group_id", DelegatingIntColumn::new); } /** * The type of post modeling analysis being carried out. * @return StrColumn */ public StrColumn getType() { return delegate.getColumn("type", DelegatingStrColumn::new); } /** * The parameter/feature used in the post modeling analysis. * @return StrColumn */ public StrColumn getFeature() { return delegate.getColumn("feature", DelegatingStrColumn::new); } /** * The name of the parameter/feature used in the post modeling analysis. * @return StrColumn */ public StrColumn getFeatureName() { return delegate.getColumn("feature_name", DelegatingStrColumn::new); } /** * The number of models at the beginning of the post processing step. * @return IntColumn */ public IntColumn getNumModelsBegin() { return delegate.getColumn("num_models_begin", DelegatingIntColumn::new); } /** * The number of models the the end of the post processing step. * @return IntColumn */ public IntColumn getNumModelsEnd() { return delegate.getColumn("num_models_end", DelegatingIntColumn::new); } /** * The file id corresponding to the script used in the post processing step. * This data item is a pointer to _ihm_external_files.id in the IHM_EXTERNAL_FILES category. * @return IntColumn */ public IntColumn getScriptFileId() { return delegate.getColumn("script_file_id", DelegatingIntColumn::new); } /** * Identifier to the software used in the post processing step. * This data item is a pointer to the _software.pdbx_ordinal in the * SOFTWARE category. * @return IntColumn */ public IntColumn getSoftwareId() { return delegate.getColumn("software_id", DelegatingIntColumn::new); } /** * Additional details regarding post processing. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/IhmModelingProtocol.java000066400000000000000000000033641476632315300324060ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the IHM_MODELING_PROTOCOL category lists all * modeling protocols used in the integrative modeling study. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class IhmModelingProtocol extends DelegatingCategory { public IhmModelingProtocol(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "num_steps": return getNumSteps(); case "protocol_name": return getProtocolName(); case "details": return getDetails(); default: return new DelegatingColumn(column); } } /** * A unique identifier for the modeling protocol. * @return IntColumn */ public IntColumn getId() { return delegate.getColumn("id", DelegatingIntColumn::new); } /** * Number of independent steps in the modeling protocol. * @return IntColumn */ public IntColumn getNumSteps() { return delegate.getColumn("num_steps", DelegatingIntColumn::new); } /** * The name for the modeling protocol. * @return StrColumn */ public StrColumn getProtocolName() { return delegate.getColumn("protocol_name", DelegatingStrColumn::new); } /** * Additional details about the modeling protocol. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } }IhmModelingProtocolDetails.java000066400000000000000000000152411476632315300336320ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mmpackage org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the IHM_MODELING_PROTOCOL_DETAILS category records the * step-wise details of the integrative modeling workflow. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class IhmModelingProtocolDetails extends DelegatingCategory { public IhmModelingProtocolDetails(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "protocol_id": return getProtocolId(); case "step_id": return getStepId(); case "struct_assembly_id": return getStructAssemblyId(); case "dataset_group_id": return getDatasetGroupId(); case "struct_assembly_description": return getStructAssemblyDescription(); case "step_name": return getStepName(); case "step_method": return getStepMethod(); case "num_models_begin": return getNumModelsBegin(); case "num_models_end": return getNumModelsEnd(); case "multi_scale_flag": return getMultiScaleFlag(); case "multi_state_flag": return getMultiStateFlag(); case "ordered_flag": return getOrderedFlag(); case "ensemble_flag": return getEnsembleFlag(); case "script_file_id": return getScriptFileId(); case "software_id": return getSoftwareId(); case "description": return getDescription(); default: return new DelegatingColumn(column); } } /** * A unique identifier for the modeling protocol/step combination. * @return IntColumn */ public IntColumn getId() { return delegate.getColumn("id", DelegatingIntColumn::new); } /** * An index for the modeling protocol carried out. * This data item is a pointer to _ihm_modeling_protocol.id in the * IHM_MODELING_PROTOCOL category. * @return IntColumn */ public IntColumn getProtocolId() { return delegate.getColumn("protocol_id", DelegatingIntColumn::new); } /** * An index for a particular step within the modeling protocol. * @return IntColumn */ public IntColumn getStepId() { return delegate.getColumn("step_id", DelegatingIntColumn::new); } /** * An index for the structural assembly being modeled. * This is an indicator to whether the whole assembly is modeled * or if only a subset of the structural assembly is modeled. * This data item is a pointer to _ihm_struct_assembly.id in the * IHM_STRUCT_ASSEMBLY category. The IHM_STRUCT_ASSEMBLY category provides the * details regarding the different structural assemblies used in the modeling. * The default value for this data item is "1", indicating that the entire * assembly is being modeled. * @return IntColumn */ public IntColumn getStructAssemblyId() { return delegate.getColumn("struct_assembly_id", DelegatingIntColumn::new); } /** * An index for the dataset group being used in the modeling protocol. * This data item is a pointer to the _ihm_dataset_group.id in the * IHM_DATASET_GROUP category. * @return IntColumn */ public IntColumn getDatasetGroupId() { return delegate.getColumn("dataset_group_id", DelegatingIntColumn::new); } /** * A textual description of the structural assembly being modeled. * @return StrColumn */ public StrColumn getStructAssemblyDescription() { return delegate.getColumn("struct_assembly_description", DelegatingStrColumn::new); } /** * The name or type of the modeling step. * @return StrColumn */ public StrColumn getStepName() { return delegate.getColumn("step_name", DelegatingStrColumn::new); } /** * Description of the method involved in the modeling step. * @return StrColumn */ public StrColumn getStepMethod() { return delegate.getColumn("step_method", DelegatingStrColumn::new); } /** * The number of models in the beginning of the step. * @return IntColumn */ public IntColumn getNumModelsBegin() { return delegate.getColumn("num_models_begin", DelegatingIntColumn::new); } /** * The number of models at the end of the step. * @return IntColumn */ public IntColumn getNumModelsEnd() { return delegate.getColumn("num_models_end", DelegatingIntColumn::new); } /** * A flag to indicate if the modeling is multi scale. * @return StrColumn */ public StrColumn getMultiScaleFlag() { return delegate.getColumn("multi_scale_flag", DelegatingStrColumn::new); } /** * A flag to indicate if the modeling is multi state. * @return StrColumn */ public StrColumn getMultiStateFlag() { return delegate.getColumn("multi_state_flag", DelegatingStrColumn::new); } /** * A flag to indicate if the modeling involves an ensemble ordered by time or other order. * @return StrColumn */ public StrColumn getOrderedFlag() { return delegate.getColumn("ordered_flag", DelegatingStrColumn::new); } /** * A flag to indicate if the modeling involves an ensemble. * @return StrColumn */ public StrColumn getEnsembleFlag() { return delegate.getColumn("ensemble_flag", DelegatingStrColumn::new); } /** * The file id corresponding to the script used in the modeling protocol step. * This data item is a pointer to _ihm_external_files.id in the IHM_EXTERNAL_FILES category. * @return IntColumn */ public IntColumn getScriptFileId() { return delegate.getColumn("script_file_id", DelegatingIntColumn::new); } /** * Identifier to the software used in the modeling protocol step. * This data item is a pointer to the _software.pdbx_ordinal in the * SOFTWARE category. * @return IntColumn */ public IntColumn getSoftwareId() { return delegate.getColumn("software_id", DelegatingIntColumn::new); } /** * Textual description of the protocol step. * @return StrColumn */ public StrColumn getDescription() { return delegate.getColumn("description", DelegatingStrColumn::new); } }IhmMultiStateModelGroupLink.java000066400000000000000000000026701476632315300337550ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mmpackage org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * IHM_MULTI_STATE_MODEL_GROUP_LINK category provides the list of models groups * corresponding to a particular state. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class IhmMultiStateModelGroupLink extends DelegatingCategory { public IhmMultiStateModelGroupLink(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "state_id": return getStateId(); case "model_group_id": return getModelGroupId(); default: return new DelegatingColumn(column); } } /** * An identifier for the state. * This data item is a pointer to _ihm_multi_state_modeling.state_id in the * IHM_MULTI_STATE_MODELING category. * @return IntColumn */ public IntColumn getStateId() { return delegate.getColumn("state_id", DelegatingIntColumn::new); } /** * An identifier for the structural model group. * This data item is a pointer to _ihm_model_group.id in the * IHM_MODEL_GROUP category. * @return IntColumn */ public IntColumn getModelGroupId() { return delegate.getColumn("model_group_id", DelegatingIntColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/IhmMultiStateModeling.java000066400000000000000000000063271476632315300327020ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the IHM_MULTI_STATE_MODELING category records the * details of the multi-state modeling protocol, if applicable. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class IhmMultiStateModeling extends DelegatingCategory { public IhmMultiStateModeling(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "state_id": return getStateId(); case "state_group_id": return getStateGroupId(); case "population_fraction": return getPopulationFraction(); case "population_fraction_sd": return getPopulationFractionSd(); case "state_type": return getStateType(); case "state_name": return getStateName(); case "experiment_type": return getExperimentType(); case "details": return getDetails(); default: return new DelegatingColumn(column); } } /** * A unique identifier for a particular state in the multi-state modeling. * @return IntColumn */ public IntColumn getStateId() { return delegate.getColumn("state_id", DelegatingIntColumn::new); } /** * An identifier for a collections of states in the multi-state modeling. * This data item can be used when structural models belong to diffent * multi-state modeling types. * @return IntColumn */ public IntColumn getStateGroupId() { return delegate.getColumn("state_group_id", DelegatingIntColumn::new); } /** * A fraction representing the population of the particular state. * @return FloatColumn */ public FloatColumn getPopulationFraction() { return delegate.getColumn("population_fraction", DelegatingFloatColumn::new); } /** * The standard deviation of the population fraction. * @return FloatColumn */ public FloatColumn getPopulationFractionSd() { return delegate.getColumn("population_fraction_sd", DelegatingFloatColumn::new); } /** * The type that the multiple states being modeled belong to. * @return StrColumn */ public StrColumn getStateType() { return delegate.getColumn("state_type", DelegatingStrColumn::new); } /** * A descriptive name for the state. * @return StrColumn */ public StrColumn getStateName() { return delegate.getColumn("state_name", DelegatingStrColumn::new); } /** * The type of multi-state modeling experiment carried out. * @return StrColumn */ public StrColumn getExperimentType() { return delegate.getColumn("experiment_type", DelegatingStrColumn::new); } /** * Additional textual details of the multi-state modeling, if required. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/IhmMultiStateScheme.java000066400000000000000000000026661476632315300323520ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the IHM_MULTI_STATE_SCHEME category provide details about * collection of multiple states that can form a connected/ordered scheme. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class IhmMultiStateScheme extends DelegatingCategory { public IhmMultiStateScheme(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "name": return getName(); case "details": return getDetails(); default: return new DelegatingColumn(column); } } /** * A unique identifier for the category. * @return IntColumn */ public IntColumn getId() { return delegate.getColumn("id", DelegatingIntColumn::new); } /** * Name for the multi-state scheme. * @return StrColumn */ public StrColumn getName() { return delegate.getColumn("name", DelegatingStrColumn::new); } /** * Details about the multi-state scheme. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } }IhmMultiStateSchemeConnectivity.java000066400000000000000000000056341476632315300346700ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mmpackage org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the IHM_MULTI_STATE_SCHEME_CONNECTIVITY category record the * details of the ordered connectivities among states in a multi-state scheme. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class IhmMultiStateSchemeConnectivity extends DelegatingCategory { public IhmMultiStateSchemeConnectivity(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "scheme_id": return getSchemeId(); case "begin_state_id": return getBeginStateId(); case "end_state_id": return getEndStateId(); case "dataset_group_id": return getDatasetGroupId(); case "details": return getDetails(); default: return new DelegatingColumn(column); } } /** * A unique identifier for the category. * @return IntColumn */ public IntColumn getId() { return delegate.getColumn("id", DelegatingIntColumn::new); } /** * An identifier for the multi-state scheme. * This data item is a pointer to _ihm_multi_state_scheme.id in the * IHM_MULTI_STATE_SCHEME data category. * @return IntColumn */ public IntColumn getSchemeId() { return delegate.getColumn("scheme_id", DelegatingIntColumn::new); } /** * An identifier for the starting state in the multi-state scheme. * This data item is a pointer to _ihm_multi_state_modeling.state_id * in the IHM_MULTI_STATE_MODELING data category. * @return IntColumn */ public IntColumn getBeginStateId() { return delegate.getColumn("begin_state_id", DelegatingIntColumn::new); } /** * An identifier for the ending state in the multi-state scheme. * This data item is a pointer to _ihm_multi_state_modeling.state_id * in the IHM_MULTI_STATE_MODELING data category. * @return IntColumn */ public IntColumn getEndStateId() { return delegate.getColumn("end_state_id", DelegatingIntColumn::new); } /** * Identifier for the dataset group from which the multi state scheme is obtained. * This data item is a pointer to _ihm_dataset_group.id in the * IHM_DATASET_GROUP data category. * @return IntColumn */ public IntColumn getDatasetGroupId() { return delegate.getColumn("dataset_group_id", DelegatingIntColumn::new); } /** * Details about the multi-state scheme connectivity. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/IhmNonPolyFeature.java000066400000000000000000000054151476632315300320370ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the IHM_NON_POLY_FEATURE category provides the defintions * required to select a non-polymeric (ligand) feature. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class IhmNonPolyFeature extends DelegatingCategory { public IhmNonPolyFeature(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "ordinal_id": return getOrdinalId(); case "feature_id": return getFeatureId(); case "entity_id": return getEntityId(); case "asym_id": return getAsymId(); case "comp_id": return getCompId(); case "atom_id": return getAtomId(); default: return new DelegatingColumn(column); } } /** * A unique identifier for the category. * @return IntColumn */ public IntColumn getOrdinalId() { return delegate.getColumn("ordinal_id", DelegatingIntColumn::new); } /** * An identifier for the selected non-polymer feature. * This data item is a pointer to _ihm_feature_list.feature_id in the * IHM_FEATURE_LIST category. * @return IntColumn */ public IntColumn getFeatureId() { return delegate.getColumn("feature_id", DelegatingIntColumn::new); } /** * The entity identifier of the non-polymer feature. * This data item is a pointer to _entity.id in the ENTITY category. * @return StrColumn */ public StrColumn getEntityId() { return delegate.getColumn("entity_id", DelegatingStrColumn::new); } /** * An asym/strand identifier of the non-polymer feature, if applicable. * This data item is a pointer to _struct_asym.id in the * STRUCT_ASYM category. * @return StrColumn */ public StrColumn getAsymId() { return delegate.getColumn("asym_id", DelegatingStrColumn::new); } /** * The component identifier of the non-polymer feature. * This data item is a pointer to _chem_comp.id in the CHEM_COMP category. * @return StrColumn */ public StrColumn getCompId() { return delegate.getColumn("comp_id", DelegatingStrColumn::new); } /** * The identifier of the non-polymeric atom, if applicable. * This data item is a pointer to _chem_comp_atom.atom_id in the CHEM_COMP_ATOM category. * @return StrColumn */ public StrColumn getAtomId() { return delegate.getColumn("atom_id", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/IhmOrderedEnsemble.java000066400000000000000000000076111476632315300321640ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the IHM_ORDERED_ENSEMBLE category records the * details of the ensembles ordered by time or other order. * Ordered ensembles are described as directed graphs with * edges between nodes representing models or model groups. * This category will be deprecated and superseded by ihm_ordered_model. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class IhmOrderedEnsemble extends DelegatingCategory { public IhmOrderedEnsemble(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "process_id": return getProcessId(); case "process_description": return getProcessDescription(); case "edge_id": return getEdgeId(); case "edge_description": return getEdgeDescription(); case "step_id": return getStepId(); case "step_description": return getStepDescription(); case "ordered_by": return getOrderedBy(); case "model_group_id_begin": return getModelGroupIdBegin(); case "model_group_id_end": return getModelGroupIdEnd(); default: return new DelegatingColumn(column); } } /** * An identifier for the ordered process. * Forms the category key together with _ihm_ordered_ensemble.edge_id. * @return IntColumn */ public IntColumn getProcessId() { return delegate.getColumn("process_id", DelegatingIntColumn::new); } /** * Description of the ordered process. * @return StrColumn */ public StrColumn getProcessDescription() { return delegate.getColumn("process_description", DelegatingStrColumn::new); } /** * An identifier that describes an edge in a directed graph, which * represents an ordered ensemble. * Forms the category key together with _ihm_ordered_ensemble.process_id. * @return IntColumn */ public IntColumn getEdgeId() { return delegate.getColumn("edge_id", DelegatingIntColumn::new); } /** * Description of the edge. * @return StrColumn */ public StrColumn getEdgeDescription() { return delegate.getColumn("edge_description", DelegatingStrColumn::new); } /** * Identifier for a particular step in the ordered process. * @return IntColumn */ public IntColumn getStepId() { return delegate.getColumn("step_id", DelegatingIntColumn::new); } /** * Description of the step. * @return StrColumn */ public StrColumn getStepDescription() { return delegate.getColumn("step_description", DelegatingStrColumn::new); } /** * The parameter based on which the ordering is carried out. * @return StrColumn */ public StrColumn getOrderedBy() { return delegate.getColumn("ordered_by", DelegatingStrColumn::new); } /** * The model group id corresponding to the node at the origin of directed edge. * This data item is a pointer to _ihm_model_group.id in the * IHM_MODEL_GROUP category. * @return IntColumn */ public IntColumn getModelGroupIdBegin() { return delegate.getColumn("model_group_id_begin", DelegatingIntColumn::new); } /** * The model group id corresponding to the node at the end of the directed edge. * This data item is a pointer to _ihm_model_group.id in the * IHM_MODEL_GROUP category. * @return IntColumn */ public IntColumn getModelGroupIdEnd() { return delegate.getColumn("model_group_id_end", DelegatingIntColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/IhmOrderedModel.java000066400000000000000000000074371476632315300315000ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the IHM_ORDERED_MODEL category records the * details of the models ordered by time or other order. * Ordered models are described as directed graphs with * edges between nodes representing model groups. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class IhmOrderedModel extends DelegatingCategory { public IhmOrderedModel(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "process_id": return getProcessId(); case "process_description": return getProcessDescription(); case "edge_id": return getEdgeId(); case "edge_description": return getEdgeDescription(); case "step_id": return getStepId(); case "step_description": return getStepDescription(); case "ordered_by": return getOrderedBy(); case "model_group_id_begin": return getModelGroupIdBegin(); case "model_group_id_end": return getModelGroupIdEnd(); default: return new DelegatingColumn(column); } } /** * An identifier for the ordered process. * Forms the category key together with _ihm_ordered_model.edge_id. * @return IntColumn */ public IntColumn getProcessId() { return delegate.getColumn("process_id", DelegatingIntColumn::new); } /** * Description of the ordered process. * @return StrColumn */ public StrColumn getProcessDescription() { return delegate.getColumn("process_description", DelegatingStrColumn::new); } /** * An identifier that describes an edge in a directed graph, which * represents the ordered model. * Forms the category key together with _ihm_ordered_model.process_id. * @return IntColumn */ public IntColumn getEdgeId() { return delegate.getColumn("edge_id", DelegatingIntColumn::new); } /** * Description of the edge. * @return StrColumn */ public StrColumn getEdgeDescription() { return delegate.getColumn("edge_description", DelegatingStrColumn::new); } /** * Identifier for a particular step in the ordered process. * @return IntColumn */ public IntColumn getStepId() { return delegate.getColumn("step_id", DelegatingIntColumn::new); } /** * Description of the step. * @return StrColumn */ public StrColumn getStepDescription() { return delegate.getColumn("step_description", DelegatingStrColumn::new); } /** * The parameter based on which the ordering is carried out. * @return StrColumn */ public StrColumn getOrderedBy() { return delegate.getColumn("ordered_by", DelegatingStrColumn::new); } /** * The model group id corresponding to the node at the origin of directed edge. * This data item is a pointer to _ihm_model_group.id in the * IHM_MODEL_GROUP category. * @return IntColumn */ public IntColumn getModelGroupIdBegin() { return delegate.getColumn("model_group_id_begin", DelegatingIntColumn::new); } /** * The model group id corresponding to the node at the end of the directed edge. * This data item is a pointer to _ihm_model_group.id in the * IHM_MODEL_GROUP category. * @return IntColumn */ public IntColumn getModelGroupIdEnd() { return delegate.getColumn("model_group_id_end", DelegatingIntColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/IhmPolyAtomFeature.java000066400000000000000000000061241476632315300322030ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the IHM_POLY_ATOM_FEATURE category provides the defintions * required to select specific atoms. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class IhmPolyAtomFeature extends DelegatingCategory { public IhmPolyAtomFeature(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "ordinal_id": return getOrdinalId(); case "feature_id": return getFeatureId(); case "entity_id": return getEntityId(); case "asym_id": return getAsymId(); case "comp_id": return getCompId(); case "seq_id": return getSeqId(); case "atom_id": return getAtomId(); default: return new DelegatingColumn(column); } } /** * A unique identifier for the category. * @return IntColumn */ public IntColumn getOrdinalId() { return delegate.getColumn("ordinal_id", DelegatingIntColumn::new); } /** * An identifier for the selected atom feature. * This data item is a pointer to _ihm_feature_list.feature_id in the * IHM_FEATURE_LIST category. * @return IntColumn */ public IntColumn getFeatureId() { return delegate.getColumn("feature_id", DelegatingIntColumn::new); } /** * The entity identifier of the atom. * This data item is a pointer to _entity_poly_seq.entity_id in the * ENTITY_POLY_SEQ category. * @return StrColumn */ public StrColumn getEntityId() { return delegate.getColumn("entity_id", DelegatingStrColumn::new); } /** * An asym/strand identifier of the atom, if applicable. * This data item is a pointer to _struct_asym.id in the * STRUCT_ASYM category. * @return StrColumn */ public StrColumn getAsymId() { return delegate.getColumn("asym_id", DelegatingStrColumn::new); } /** * The component identifier of the atom. * This data item is a pointer to _entity_poly_seq.mon_id in the ENTITY_POLY_SEQ category. * @return StrColumn */ public StrColumn getCompId() { return delegate.getColumn("comp_id", DelegatingStrColumn::new); } /** * The sequence index of the residue to which the atom belongs. * This data item is a pointer to _entity_poly_seq.num in the ENTITY_POLY_SEQ category. * @return IntColumn */ public IntColumn getSeqId() { return delegate.getColumn("seq_id", DelegatingIntColumn::new); } /** * The identifier of the atom. * This data item is a pointer to _chem_comp_atom.atom_id in the CHEM_COMP_ATOM category. * @return StrColumn */ public StrColumn getAtomId() { return delegate.getColumn("atom_id", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/IhmPolyProbeConjugate.java000066400000000000000000000072071476632315300327010ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the IHM_POLY_PROBE_CONJUGATE category records the * details of the probes that are covalenty attached to residues in the * polymeric entities. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class IhmPolyProbeConjugate extends DelegatingCategory { public IhmPolyProbeConjugate(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "probe_id": return getProbeId(); case "position_id": return getPositionId(); case "chem_comp_descriptor_id": return getChemCompDescriptorId(); case "ambiguous_stoichiometry_flag": return getAmbiguousStoichiometryFlag(); case "probe_stoichiometry": return getProbeStoichiometry(); case "details": return getDetails(); case "dataset_list_id": return getDatasetListId(); default: return new DelegatingColumn(column); } } /** * A unique identifier for the category. * @return IntColumn */ public IntColumn getId() { return delegate.getColumn("id", DelegatingIntColumn::new); } /** * An identifier for the probe. * This data item is a pointer to _ihm_probe_list.probe_id in the * IHM_PROBE_LIST category. * @return IntColumn */ public IntColumn getProbeId() { return delegate.getColumn("probe_id", DelegatingIntColumn::new); } /** * An identifier for the position in the polymeric entity where the probe * is attached. * This data item is a pointer to _ihm_poly_probe_position.id in the * IHM_POLY_PROBE_POSITION category. * @return IntColumn */ public IntColumn getPositionId() { return delegate.getColumn("position_id", DelegatingIntColumn::new); } /** * The chemical descriptor of the polymeric residue conjugate with the probe. * This data item is a pointer to _ihm_chemical_component_descriptor.id in the * IHM_CHEMICAL_COMPONENT_DESCRIPTOR category. * @return IntColumn */ public IntColumn getChemCompDescriptorId() { return delegate.getColumn("chem_comp_descriptor_id", DelegatingIntColumn::new); } /** * Indicate whether there is ambiguity regarding the stoichiometry of the labeled site. * @return StrColumn */ public StrColumn getAmbiguousStoichiometryFlag() { return delegate.getColumn("ambiguous_stoichiometry_flag", DelegatingStrColumn::new); } /** * The stoichiometry of the probe labeling site, if known. * @return FloatColumn */ public FloatColumn getProbeStoichiometry() { return delegate.getColumn("probe_stoichiometry", DelegatingFloatColumn::new); } /** * Additional details regarding the conjugate. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } /** * An identifier for the experimental dataset corresponding to the * polymer-probe conjugate. * This data item is a pointer to _ihm_dataset_list.id in the * IHM_DATASET_LIST category. * @return IntColumn */ public IntColumn getDatasetListId() { return delegate.getColumn("dataset_list_id", DelegatingIntColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/IhmPolyProbePosition.java000066400000000000000000000104551476632315300325650ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the IHM_POLY_PROBE_POSITION category identifies * specific residue positions in the polymeric entity where probes * are covalently attached. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class IhmPolyProbePosition extends DelegatingCategory { public IhmPolyProbePosition(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "entity_id": return getEntityId(); case "entity_description": return getEntityDescription(); case "seq_id": return getSeqId(); case "comp_id": return getCompId(); case "mutation_flag": return getMutationFlag(); case "mut_res_chem_comp_id": return getMutResChemCompId(); case "modification_flag": return getModificationFlag(); case "mod_res_chem_comp_descriptor_id": return getModResChemCompDescriptorId(); case "description": return getDescription(); default: return new DelegatingColumn(column); } } /** * A unique identifier for the category. * @return IntColumn */ public IntColumn getId() { return delegate.getColumn("id", DelegatingIntColumn::new); } /** * A unique identifier for the entity where the probe is attached. * This data item is a pointer to _entity_poly_seq.entity_id * in the ENTITY_POLY_SEQ category. * @return StrColumn */ public StrColumn getEntityId() { return delegate.getColumn("entity_id", DelegatingStrColumn::new); } /** * Description of the entity. * @return StrColumn */ public StrColumn getEntityDescription() { return delegate.getColumn("entity_description", DelegatingStrColumn::new); } /** * The sequence index of the residue in the entity where the probe is attached. * This data item is a pointer to _entity_poly_seq.num * in the ENTITY_POLY_SEQ category. * @return IntColumn */ public IntColumn getSeqId() { return delegate.getColumn("seq_id", DelegatingIntColumn::new); } /** * The component identifier of the residue in the entity where the probe is attached. * This data item is a pointer to _entity_poly_seq.mon_id * in the ENTITY_POLY_SEQ category. * @return StrColumn */ public StrColumn getCompId() { return delegate.getColumn("comp_id", DelegatingStrColumn::new); } /** * A flag to indicate whether the residue has an engineered mutation or not. * @return StrColumn */ public StrColumn getMutationFlag() { return delegate.getColumn("mutation_flag", DelegatingStrColumn::new); } /** * The chemical component identifier of the mutated residue, if applicable. * This data item is a pointer to _chem_comp.id in the CHEM_COMP category. * @return StrColumn */ public StrColumn getMutResChemCompId() { return delegate.getColumn("mut_res_chem_comp_id", DelegatingStrColumn::new); } /** * A flag to indicate whether the residue is chemically modified or not. * @return StrColumn */ public StrColumn getModificationFlag() { return delegate.getColumn("modification_flag", DelegatingStrColumn::new); } /** * An identifier to the chemical descriptor of the modified residue, if applicable. * This data item is a pointer to _ihm_chemical_component_descriptor.id in the * IHM_CHEMICAL_COMPONENT_DESCRIPTOR category. * @return IntColumn */ public IntColumn getModResChemCompDescriptorId() { return delegate.getColumn("mod_res_chem_comp_descriptor_id", DelegatingIntColumn::new); } /** * An author provided description for the residue position in the polymer. * @return StrColumn */ public StrColumn getDescription() { return delegate.getColumn("description", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/IhmPolyResidueFeature.java000066400000000000000000000116131476632315300327020ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the IHM_POLY_RESIDUE_FEATURE category provides the defintions * required to select a specific residue or a set of residues that may or may not be * in a contiguous range. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class IhmPolyResidueFeature extends DelegatingCategory { public IhmPolyResidueFeature(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "ordinal_id": return getOrdinalId(); case "feature_id": return getFeatureId(); case "entity_id": return getEntityId(); case "asym_id": return getAsymId(); case "comp_id_begin": return getCompIdBegin(); case "comp_id_end": return getCompIdEnd(); case "seq_id_begin": return getSeqIdBegin(); case "seq_id_end": return getSeqIdEnd(); case "residue_range_granularity": return getResidueRangeGranularity(); case "rep_atom": return getRepAtom(); case "interface_residue_flag": return getInterfaceResidueFlag(); default: return new DelegatingColumn(column); } } /** * A unique identifier for the category. * @return IntColumn */ public IntColumn getOrdinalId() { return delegate.getColumn("ordinal_id", DelegatingIntColumn::new); } /** * An identifier for the selected residue / residue range feature. * This data item is a pointer to _ihm_feature_list.feature_id in the * IHM_FEATURE_LIST category. * @return IntColumn */ public IntColumn getFeatureId() { return delegate.getColumn("feature_id", DelegatingIntColumn::new); } /** * The entity identifier for residue / residue range. * This data item is a pointer to _entity_poly_seq.entity_id in the * ENTITY_POLY_SEQ category. * @return StrColumn */ public StrColumn getEntityId() { return delegate.getColumn("entity_id", DelegatingStrColumn::new); } /** * An asym/strand identifier for the residue / residue range, if applicable. * This data item is a pointer to _struct_asym.id in the * STRUCT_ASYM category. * @return StrColumn */ public StrColumn getAsymId() { return delegate.getColumn("asym_id", DelegatingStrColumn::new); } /** * The component identifier of the beginning residue / residue range. * This data item is a pointer to _entity_poly_seq.mon_id in the ENTITY_POLY_SEQ category. * @return StrColumn */ public StrColumn getCompIdBegin() { return delegate.getColumn("comp_id_begin", DelegatingStrColumn::new); } /** * The component identifier of the ending residue / residue range. * This data item is a pointer to _entity_poly_seq.mon_id in the ENTITY_POLY_SEQ category. * @return StrColumn */ public StrColumn getCompIdEnd() { return delegate.getColumn("comp_id_end", DelegatingStrColumn::new); } /** * The sequence index of the beginning residue / residue range. * This data item is a pointer to _entity_poly_seq.num in the ENTITY_POLY_SEQ category. * @return IntColumn */ public IntColumn getSeqIdBegin() { return delegate.getColumn("seq_id_begin", DelegatingIntColumn::new); } /** * The sequence index of the ending residue / residue range. * This data item is a pointer to _entity_poly_seq.num in the ENTITY_POLY_SEQ category. * @return IntColumn */ public IntColumn getSeqIdEnd() { return delegate.getColumn("seq_id_end", DelegatingIntColumn::new); } /** * The coarse-graining information, if the feature is a residue range. * @return StrColumn */ public StrColumn getResidueRangeGranularity() { return delegate.getColumn("residue_range_granularity", DelegatingStrColumn::new); } /** * If _ihm_poly_residue_feature.granularity is by-residue, then indicate the atom used to represent * the residue in three-dimension. Default is the C-alpha atom. * @return StrColumn */ public StrColumn getRepAtom() { return delegate.getColumn("rep_atom", DelegatingStrColumn::new); } /** * A flag to indicate if the feature is an interface residue, identified by experiments and * therefore, used to build spatial restraints during modeling. * @return StrColumn */ public StrColumn getInterfaceResidueFlag() { return delegate.getColumn("interface_residue_flag", DelegatingStrColumn::new); } }IhmPredictedContactRestraint.java000066400000000000000000000213611476632315300341570ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mmpackage org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the IHM_PREDICTED_CONTACT_RESTRAINT category records the * list of predicted contacts used in the integrative modeling experiment. * This has been adapted from the widely used CASP RR format * (http://www.predictioncenter.org/casp8/index.cgi?page=format#RR). * These contacts may be derived from various computational tools. * The software information can be provided in the SOFTWARE category. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class IhmPredictedContactRestraint extends DelegatingCategory { public IhmPredictedContactRestraint(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "group_id": return getGroupId(); case "entity_description_1": return getEntityDescription1(); case "entity_description_2": return getEntityDescription2(); case "entity_id_1": return getEntityId1(); case "entity_id_2": return getEntityId2(); case "asym_id_1": return getAsymId1(); case "asym_id_2": return getAsymId2(); case "comp_id_1": return getCompId1(); case "comp_id_2": return getCompId2(); case "seq_id_1": return getSeqId1(); case "seq_id_2": return getSeqId2(); case "rep_atom_1": return getRepAtom1(); case "rep_atom_2": return getRepAtom2(); case "distance_lower_limit": return getDistanceLowerLimit(); case "distance_upper_limit": return getDistanceUpperLimit(); case "probability": return getProbability(); case "restraint_type": return getRestraintType(); case "model_granularity": return getModelGranularity(); case "dataset_list_id": return getDatasetListId(); case "software_id": return getSoftwareId(); default: return new DelegatingColumn(column); } } /** * A unique identifier for the predicted contact restraint. * @return IntColumn */ public IntColumn getId() { return delegate.getColumn("id", DelegatingIntColumn::new); } /** * An identifier to group the predicted contacts. * @return IntColumn */ public IntColumn getGroupId() { return delegate.getColumn("group_id", DelegatingIntColumn::new); } /** * A text description of molecular entity 1. * @return StrColumn */ public StrColumn getEntityDescription1() { return delegate.getColumn("entity_description_1", DelegatingStrColumn::new); } /** * A text description of molecular entity 2. * @return StrColumn */ public StrColumn getEntityDescription2() { return delegate.getColumn("entity_description_2", DelegatingStrColumn::new); } /** * The entity identifier for the first monomer partner in the predicted contact. * This data item is a pointer to _entity_poly_seq.entity_id in the ENTITY_POLY_SEQ category. * @return StrColumn */ public StrColumn getEntityId1() { return delegate.getColumn("entity_id_1", DelegatingStrColumn::new); } /** * The entity identifier for the second monomer partner in the predicted contact. * This data item is a pointer to _entity_poly_seq.entity_id in the ENTITY_POLY_SEQ category. * @return StrColumn */ public StrColumn getEntityId2() { return delegate.getColumn("entity_id_2", DelegatingStrColumn::new); } /** * An asym/strand identifier for the first monomer partner in the predicted contact. * This data item is a pointer to _struct_asym.id in the * STRUCT_ASYM category. * @return StrColumn */ public StrColumn getAsymId1() { return delegate.getColumn("asym_id_1", DelegatingStrColumn::new); } /** * An asym/strand identifier for the second monomer partner in the predicted contact. * This data item is a pointer to _struct_asym.id in the * STRUCT_ASYM category. * @return StrColumn */ public StrColumn getAsymId2() { return delegate.getColumn("asym_id_2", DelegatingStrColumn::new); } /** * The component identifier for the first monomer partner in the predicted contact. * This data item is a pointer to _entity_poly_seq.mon_id in the ENTITY_POLY_SEQ category. * @return StrColumn */ public StrColumn getCompId1() { return delegate.getColumn("comp_id_1", DelegatingStrColumn::new); } /** * The component identifier for the second monomer partner in the predicted contact. * This data item is a pointer to _entity_poly_seq.mon_id in the ENTITY_POLY_SEQ category. * @return StrColumn */ public StrColumn getCompId2() { return delegate.getColumn("comp_id_2", DelegatingStrColumn::new); } /** * The sequence index for the first monomer partner in the predicted contact. * This data item is a pointer to _entity_poly_seq.num in the ENTITY_POLY_SEQ category. * @return IntColumn */ public IntColumn getSeqId1() { return delegate.getColumn("seq_id_1", DelegatingIntColumn::new); } /** * The sequence index for the second monomer partner in the predicted contact. * This data item is a pointer to _entity_poly_seq.num in the ENTITY_POLY_SEQ category. * @return IntColumn */ public IntColumn getSeqId2() { return delegate.getColumn("seq_id_2", DelegatingIntColumn::new); } /** * If _ihm_predicted_contact_restraint.model_granularity is by-residue, then indicate the atom * used to represent the first monomer partner in three-dimension. Default is the C-alpha atom. * @return StrColumn */ public StrColumn getRepAtom1() { return delegate.getColumn("rep_atom_1", DelegatingStrColumn::new); } /** * If _ihm_predicted_contact_restraint.model_granularity is by-residue, then indicate the atom * used to represent the second monomer partner in three-dimension. Default is the C-alpha atom. * @return StrColumn */ public StrColumn getRepAtom2() { return delegate.getColumn("rep_atom_2", DelegatingStrColumn::new); } /** * The lower limit to the distance threshold applied to this predicted contact restraint * in the integrative modeling task. * @return FloatColumn */ public FloatColumn getDistanceLowerLimit() { return delegate.getColumn("distance_lower_limit", DelegatingFloatColumn::new); } /** * The upper limit to the distance threshold applied to this predicted contact restraint * in the integrative modeling task. * @return FloatColumn */ public FloatColumn getDistanceUpperLimit() { return delegate.getColumn("distance_upper_limit", DelegatingFloatColumn::new); } /** * The real number that indicates the probability that the predicted distance restraint * is correct. This number should fall between 0.0 and 1.0. * @return FloatColumn */ public FloatColumn getProbability() { return delegate.getColumn("probability", DelegatingFloatColumn::new); } /** * The type of distance restraint applied. * @return StrColumn */ public StrColumn getRestraintType() { return delegate.getColumn("restraint_type", DelegatingStrColumn::new); } /** * The granularity of the predicted contact as applied to the multi-scale model. * @return StrColumn */ public StrColumn getModelGranularity() { return delegate.getColumn("model_granularity", DelegatingStrColumn::new); } /** * Identifier to the predicted contacts dataset. * This data item is a pointer to the _ihm_dataset_list.id in the * IHM_DATASET_LIST category. * @return IntColumn */ public IntColumn getDatasetListId() { return delegate.getColumn("dataset_list_id", DelegatingIntColumn::new); } /** * Identifier to the software used to obtain the predicted contacts dataset. * This data item is a pointer to the _software.pdbx_ordinal in the * SOFTWARE category. * @return IntColumn */ public IntColumn getSoftwareId() { return delegate.getColumn("software_id", DelegatingIntColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/IhmProbeList.java000066400000000000000000000065761476632315300310410ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the IHM_PROBE_LIST category records the * list of probes used in the experiment. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class IhmProbeList extends DelegatingCategory { public IhmProbeList(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "probe_id": return getProbeId(); case "probe_name": return getProbeName(); case "reactive_probe_flag": return getReactiveProbeFlag(); case "reactive_probe_name": return getReactiveProbeName(); case "probe_origin": return getProbeOrigin(); case "probe_link_type": return getProbeLinkType(); case "probe_chem_comp_descriptor_id": return getProbeChemCompDescriptorId(); case "reactive_probe_chem_comp_descriptor_id": return getReactiveProbeChemCompDescriptorId(); default: return new DelegatingColumn(column); } } /** * A unique identifier for the category. * @return IntColumn */ public IntColumn getProbeId() { return delegate.getColumn("probe_id", DelegatingIntColumn::new); } /** * Author provided name for the probe. * @return StrColumn */ public StrColumn getProbeName() { return delegate.getColumn("probe_name", DelegatingStrColumn::new); } /** * Indicate whether the probe has a reactive form. * @return StrColumn */ public StrColumn getReactiveProbeFlag() { return delegate.getColumn("reactive_probe_flag", DelegatingStrColumn::new); } /** * Author provided name for the reactive_probe, if applicable. * @return StrColumn */ public StrColumn getReactiveProbeName() { return delegate.getColumn("reactive_probe_name", DelegatingStrColumn::new); } /** * The origin of the probe. * @return StrColumn */ public StrColumn getProbeOrigin() { return delegate.getColumn("probe_origin", DelegatingStrColumn::new); } /** * The type of link between the probe and the biomolecule. * @return StrColumn */ public StrColumn getProbeLinkType() { return delegate.getColumn("probe_link_type", DelegatingStrColumn::new); } /** * The identifier for the chemical descriptor of the probe. * This data item is a pointer to _ihm_chemical_component_descriptor.id in the * IHM_CHEMICAL_COMPONENT_DESCRIPTOR category. * @return IntColumn */ public IntColumn getProbeChemCompDescriptorId() { return delegate.getColumn("probe_chem_comp_descriptor_id", DelegatingIntColumn::new); } /** * The identifier for the chemical descriptor of the reactive probe. * This data item is a pointer to _ihm_chemical_component_descriptor.id in the * IHM_CHEMICAL_COMPONENT_DESCRIPTOR category. * @return IntColumn */ public IntColumn getReactiveProbeChemCompDescriptorId() { return delegate.getColumn("reactive_probe_chem_comp_descriptor_id", DelegatingIntColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/IhmPseudoSite.java000066400000000000000000000045221476632315300312070ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the IHM_PSEUDO_SITE_FEATURE category records the details * of pseudo sites that may be used in the restraints or model representation. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class IhmPseudoSite extends DelegatingCategory { public IhmPseudoSite(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "Cartn_x": return getCartnX(); case "Cartn_y": return getCartnY(); case "Cartn_z": return getCartnZ(); case "radius": return getRadius(); case "description": return getDescription(); default: return new DelegatingColumn(column); } } /** * An identifier to the pseudo site. * @return IntColumn */ public IntColumn getId() { return delegate.getColumn("id", DelegatingIntColumn::new); } /** * The Cartesian X component corresponding to this pseudo site. * @return FloatColumn */ public FloatColumn getCartnX() { return delegate.getColumn("Cartn_x", DelegatingFloatColumn::new); } /** * The Cartesian Y component corresponding to this pseudo site. * @return FloatColumn */ public FloatColumn getCartnY() { return delegate.getColumn("Cartn_y", DelegatingFloatColumn::new); } /** * The Cartesian Z component corresponding to this pseudo site. * @return FloatColumn */ public FloatColumn getCartnZ() { return delegate.getColumn("Cartn_z", DelegatingFloatColumn::new); } /** * The radius associated with the pseudo site, if applicable. * @return FloatColumn */ public FloatColumn getRadius() { return delegate.getColumn("radius", DelegatingFloatColumn::new); } /** * Textual description of the pseudo site. * @return StrColumn */ public StrColumn getDescription() { return delegate.getColumn("description", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/IhmPseudoSiteFeature.java000066400000000000000000000027261476632315300325270ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the IHM_PSEUDO_SITE_FEATURE category records the details * of pseudo site features listed in IHM_FEATURE_LIST. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class IhmPseudoSiteFeature extends DelegatingCategory { public IhmPseudoSiteFeature(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "feature_id": return getFeatureId(); case "pseudo_site_id": return getPseudoSiteId(); default: return new DelegatingColumn(column); } } /** * The feature identifier corresponding to this pseudo site. * This data item is a pointer to _ihm_feature_list.feature_id * in the IHM_FEATURE_LIST category. * @return IntColumn */ public IntColumn getFeatureId() { return delegate.getColumn("feature_id", DelegatingIntColumn::new); } /** * The pseudo site identifier corresponding to this feature. * This data item is a pointer to _ihm_pseudo_site.id * in the IHM_PSEUDO_SITE category. * @return IntColumn */ public IntColumn getPseudoSiteId() { return delegate.getColumn("pseudo_site_id", DelegatingIntColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/IhmRelatedDatasets.java000066400000000000000000000043421476632315300321740ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Category holds information about related datasets, where one is derived from the other. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class IhmRelatedDatasets extends DelegatingCategory { public IhmRelatedDatasets(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "dataset_list_id_derived": return getDatasetListIdDerived(); case "dataset_list_id_primary": return getDatasetListIdPrimary(); case "transformation_id": return getTransformationId(); default: return new DelegatingColumn(column); } } /** * The dataset list id corresponding to the derived dataset. * This data item is a pointer to _ihm_dataset_list.id in the * IHM_DATASET_LIST category. * @return IntColumn */ public IntColumn getDatasetListIdDerived() { return delegate.getColumn("dataset_list_id_derived", DelegatingIntColumn::new); } /** * The primary dataset list id from which the corresponding derived dataset is obtained. * This data item is a pointer to _ihm_dataset_list.id in the * IHM_DATASET_LIST category. * @return IntColumn */ public IntColumn getDatasetListIdPrimary() { return delegate.getColumn("dataset_list_id_primary", DelegatingIntColumn::new); } /** * A pointer to the transformation matrix, if applicable. * The transformation matrix is to be applied to the derived dataset * in order to transform it to the primary dataset from which it is * derived. Examples include segmented 3DEM maps, Gaussian Mixture Models * derived from 3DEM maps, starting comparative models. * This data item is a pointer to _ihm_data_transformation.id * in the IHM_DATA_TRANSFORMATION category. * @return IntColumn */ public IntColumn getTransformationId() { return delegate.getColumn("transformation_id", DelegatingIntColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/IhmRelaxationTime.java000066400000000000000000000054621476632315300320540ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the IHM_RELAXATION_TIME category records the details * of the relaxation times obtained from biophysical experiments. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class IhmRelaxationTime extends DelegatingCategory { public IhmRelaxationTime(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "value": return getValue(); case "unit": return getUnit(); case "amplitude": return getAmplitude(); case "dataset_group_id": return getDatasetGroupId(); case "external_file_id": return getExternalFileId(); case "details": return getDetails(); default: return new DelegatingColumn(column); } } /** * A unique identifier for the relaxation time. * @return IntColumn */ public IntColumn getId() { return delegate.getColumn("id", DelegatingIntColumn::new); } /** * Relaxation time value. * @return FloatColumn */ public FloatColumn getValue() { return delegate.getColumn("value", DelegatingFloatColumn::new); } /** * Relaxation time unit. * @return StrColumn */ public StrColumn getUnit() { return delegate.getColumn("unit", DelegatingStrColumn::new); } /** * Relaxation time amplitude. * @return FloatColumn */ public FloatColumn getAmplitude() { return delegate.getColumn("amplitude", DelegatingFloatColumn::new); } /** * Identifier for the dataset group from which the relaxation time is obtained. * This data item is a pointer to _ihm_dataset_group.id in the * IHM_DATASET_GROUP data category. * @return IntColumn */ public IntColumn getDatasetGroupId() { return delegate.getColumn("dataset_group_id", DelegatingIntColumn::new); } /** * Identifier for the external file corresponding to the relaxation time measurement. * This data item is a pointer to _ihm_external_files.id in the * IHM_EXTERNAL_FILES data category. * @return IntColumn */ public IntColumn getExternalFileId() { return delegate.getColumn("external_file_id", DelegatingIntColumn::new); } /** * Additional details regarding the relaxation time. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } }IhmRelaxationTimeMultiStateScheme.java000066400000000000000000000047621476632315300351400ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mmpackage org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the IHM_RELAXATION_TIME_MULTI_STATE_SCHEME category map the experimentally * measured relaxation times with the multi-state schemes. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class IhmRelaxationTimeMultiStateScheme extends DelegatingCategory { public IhmRelaxationTimeMultiStateScheme(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "relaxation_time_id": return getRelaxationTimeId(); case "scheme_id": return getSchemeId(); case "scheme_connectivity_id": return getSchemeConnectivityId(); case "details": return getDetails(); default: return new DelegatingColumn(column); } } /** * A unique identifier for the category. * @return IntColumn */ public IntColumn getId() { return delegate.getColumn("id", DelegatingIntColumn::new); } /** * Identifier for the relaxation_time. * This data item is a pointer to _ihm_relaxation_time.id in the * IHM_RELAXATION_TIME data category. * @return IntColumn */ public IntColumn getRelaxationTimeId() { return delegate.getColumn("relaxation_time_id", DelegatingIntColumn::new); } /** * Identifier for the multi-state scheme. * This data item is a pointer to _ihm_multi_state_scheme.id in the * IHM_MULTI_STATE_SCHEME data category. * @return IntColumn */ public IntColumn getSchemeId() { return delegate.getColumn("scheme_id", DelegatingIntColumn::new); } /** * Identifier for the multi-state scheme connectivity. * This data item is a pointer to _ihm_multi_state_scheme_connectivity.id in the * IHM_MULTI_STATE_SCHEME_CONNECTIVITY data category. * @return IntColumn */ public IntColumn getSchemeConnectivityId() { return delegate.getColumn("scheme_connectivity_id", DelegatingIntColumn::new); } /** * Additional details about the relaxation time measurement. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/IhmResiduesNotModeled.java000066400000000000000000000114501476632315300326570ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the IHM_RESIDUES_NOT_MODELED category record the * details of the residues that are defined in the * IHM_STRUCT_ASSEMBLY category but are missing in the * three-dimensional model (ATOM_SITE, IHM_SPHERE_OBJ_SITE, * IHM_GAUSSIAN_OBJ_SITE categories) i.e., residues in the * assembly that are not modeled. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class IhmResiduesNotModeled extends DelegatingCategory { public IhmResiduesNotModeled(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "model_id": return getModelId(); case "entity_description": return getEntityDescription(); case "entity_id": return getEntityId(); case "asym_id": return getAsymId(); case "seq_id_begin": return getSeqIdBegin(); case "seq_id_end": return getSeqIdEnd(); case "comp_id_begin": return getCompIdBegin(); case "comp_id_end": return getCompIdEnd(); case "reason": return getReason(); case "details": return getDetails(); default: return new DelegatingColumn(column); } } /** * A unique identifier for the category. * @return IntColumn */ public IntColumn getId() { return delegate.getColumn("id", DelegatingIntColumn::new); } /** * An identifier for the structural model. * This data item is a pointer to _ihm_model_list.model_id * in the IHM_MODEL_LIST category. * @return IntColumn */ public IntColumn getModelId() { return delegate.getColumn("model_id", DelegatingIntColumn::new); } /** * A text description of the molecular entity, whose residues are not modeled. * This data item is a pointer to _entity.pdbx_description in the ENTITY category. * @return StrColumn */ public StrColumn getEntityDescription() { return delegate.getColumn("entity_description", DelegatingStrColumn::new); } /** * A unique identifier to the molecular entity, whose residues are not modeled. * This data item is a pointer to _entity_poly_seq.entity_id in the * ENTITY_POLY_SEQ category. * @return StrColumn */ public StrColumn getEntityId() { return delegate.getColumn("entity_id", DelegatingStrColumn::new); } /** * An asym/strand identifier. * This data item is a pointer to _struct_asym.id in the * STRUCT_ASYM category. * @return StrColumn */ public StrColumn getAsymId() { return delegate.getColumn("asym_id", DelegatingStrColumn::new); } /** * The starting residue index for the sequence segment of missing residues. * This data item is a pointer to _entity_poly_seq.num in the * ENTITY_POLY_SEQ category. * @return IntColumn */ public IntColumn getSeqIdBegin() { return delegate.getColumn("seq_id_begin", DelegatingIntColumn::new); } /** * The ending residue index for the sequence segment of missing residues. * This data item is a pointer to _entity_poly_seq.num in the * ENTITY_POLY_SEQ category. * @return IntColumn */ public IntColumn getSeqIdEnd() { return delegate.getColumn("seq_id_end", DelegatingIntColumn::new); } /** * The starting residue for the sequence segment of missing residues. * This data item is a pointer to _entity_poly_seq.mon_id in the * ENTITY_POLY_SEQ category. * @return StrColumn */ public StrColumn getCompIdBegin() { return delegate.getColumn("comp_id_begin", DelegatingStrColumn::new); } /** * The ending residue for the sequence segment of missing residues. * This data item is a pointer to _entity_poly_seq.mon_id in the * ENTITY_POLY_SEQ category. * @return StrColumn */ public StrColumn getCompIdEnd() { return delegate.getColumn("comp_id_end", DelegatingStrColumn::new); } /** * The reason why the residues are missing in the structural model. * @return StrColumn */ public StrColumn getReason() { return delegate.getColumn("reason", DelegatingStrColumn::new); } /** * Additional details regarding the missing segments. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/IhmSasRestraint.java000066400000000000000000000114211476632315300315410ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the IHM_SAS_RESTRAINT category records the * details of the SAS data used as restraints in the * IHM modeling. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class IhmSasRestraint extends DelegatingCategory { public IhmSasRestraint(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "dataset_list_id": return getDatasetListId(); case "model_id": return getModelId(); case "struct_assembly_id": return getStructAssemblyId(); case "profile_segment_flag": return getProfileSegmentFlag(); case "fitting_atom_type": return getFittingAtomType(); case "fitting_method": return getFittingMethod(); case "fitting_state": return getFittingState(); case "radius_of_gyration": return getRadiusOfGyration(); case "chi_value": return getChiValue(); case "details": return getDetails(); default: return new DelegatingColumn(column); } } /** * A unique identifier for the SAS restraint description. * @return IntColumn */ public IntColumn getId() { return delegate.getColumn("id", DelegatingIntColumn::new); } /** * Identifier to the SAS data used. * This data item is a pointer to the _ihm_dataset_list.id in the * IHM_DATASET_LIST category. * @return IntColumn */ public IntColumn getDatasetListId() { return delegate.getColumn("dataset_list_id", DelegatingIntColumn::new); } /** * The model number corresponding to the SAS fitting result presented. * This data item is a pointer to _ihm_model_list.model_id in the * IHM_MODEL_LIST category. * @return IntColumn */ public IntColumn getModelId() { return delegate.getColumn("model_id", DelegatingIntColumn::new); } /** * An indicator to whether the whole assembly that is modeled is fit into the SAS data * or if only a subset of the structural assembly is fit into the data. * This data item is a pointer to _ihm_struct_assembly.id in the * IHM_STRUCT_ASSEMBLY category. The IHM_STRUCT_ASSEMBLY category provides the * details regarding the different structural assemblies used in the modeling. * The default value for this data item is "1" indicating that the entire assembly * being modeled is fit into the SAS data. * @return IntColumn */ public IntColumn getStructAssemblyId() { return delegate.getColumn("struct_assembly_id", DelegatingIntColumn::new); } /** * A flag that indicates whether or not the SAS profile is segmented i.e., * whether the whole SAS profile is used or only a portion of it is used * (by masking or by other means) as restraint in the modeling. * @return StrColumn */ public StrColumn getProfileSegmentFlag() { return delegate.getColumn("profile_segment_flag", DelegatingStrColumn::new); } /** * The type of atoms in the model fit to the SAS data. * @return StrColumn */ public StrColumn getFittingAtomType() { return delegate.getColumn("fitting_atom_type", DelegatingStrColumn::new); } /** * The method used for fitting the model to the SAS data. * @return StrColumn */ public StrColumn getFittingMethod() { return delegate.getColumn("fitting_method", DelegatingStrColumn::new); } /** * An indicator to single or multiple state fitting. * @return StrColumn */ public StrColumn getFittingState() { return delegate.getColumn("fitting_state", DelegatingStrColumn::new); } /** * Radius of gyration obtained from the SAS profile, if used as input restraint. * @return FloatColumn */ public FloatColumn getRadiusOfGyration() { return delegate.getColumn("radius_of_gyration", DelegatingFloatColumn::new); } /** * The chi value resulting from fitting the model to the SAS data. * @return FloatColumn */ public FloatColumn getChiValue() { return delegate.getColumn("chi_value", DelegatingFloatColumn::new); } /** * Additional details regarding the SAS restraint used. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/IhmSphereObjSite.java000066400000000000000000000104671476632315300316360ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the IHM_SPHERE_OBJ_SITE category records the details * of the spherical objects modeled in the integrative structural model. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class IhmSphereObjSite extends DelegatingCategory { public IhmSphereObjSite(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "entity_id": return getEntityId(); case "seq_id_begin": return getSeqIdBegin(); case "seq_id_end": return getSeqIdEnd(); case "asym_id": return getAsymId(); case "Cartn_x": return getCartnX(); case "Cartn_y": return getCartnY(); case "Cartn_z": return getCartnZ(); case "object_radius": return getObjectRadius(); case "rmsf": return getRmsf(); case "model_id": return getModelId(); default: return new DelegatingColumn(column); } } /** * A unique identifier for this pseudo atom / sphere object. * @return IntColumn */ public IntColumn getId() { return delegate.getColumn("id", DelegatingIntColumn::new); } /** * The entity identifier corresponding to this sphere object. * This data item is a pointer to _entity.id in the ENTITY category. * @return StrColumn */ public StrColumn getEntityId() { return delegate.getColumn("entity_id", DelegatingStrColumn::new); } /** * The leading sequence index corresponding to this sphere object. * This data item is a pointer to _entity_poly_seq.num in the ENTITY_POLY_SEQ category. * @return IntColumn */ public IntColumn getSeqIdBegin() { return delegate.getColumn("seq_id_begin", DelegatingIntColumn::new); } /** * The trailing sequence index corresponding to this sphere object. * This data item is a pointer to _entity_poly_seq.num in the ENTITY_POLY_SEQ category. * @return IntColumn */ public IntColumn getSeqIdEnd() { return delegate.getColumn("seq_id_end", DelegatingIntColumn::new); } /** * An asym/strand identifier corresponding to this sphere object. * This data item is a pointer to _struct_asym.id in the STRUCT_ASYM category. * @return StrColumn */ public StrColumn getAsymId() { return delegate.getColumn("asym_id", DelegatingStrColumn::new); } /** * The Cartesian X component corresponding to this sphere object. * @return FloatColumn */ public FloatColumn getCartnX() { return delegate.getColumn("Cartn_x", DelegatingFloatColumn::new); } /** * The Cartesian Y component corresponding to this sphere object. * @return FloatColumn */ public FloatColumn getCartnY() { return delegate.getColumn("Cartn_y", DelegatingFloatColumn::new); } /** * The Cartesian Z component corresponding to this sphere object. * @return FloatColumn */ public FloatColumn getCartnZ() { return delegate.getColumn("Cartn_z", DelegatingFloatColumn::new); } /** * The radius associated with the primitive sphere object at this position. * @return FloatColumn */ public FloatColumn getObjectRadius() { return delegate.getColumn("object_radius", DelegatingFloatColumn::new); } /** * The Root Mean Square Fluctuation (RMSF) observed in the primitive * sphere object at this position. * @return FloatColumn */ public FloatColumn getRmsf() { return delegate.getColumn("rmsf", DelegatingFloatColumn::new); } /** * The model id corresponding to the sphere object. * This data item is a pointer to _ihm_model_list.model_id * in the IHM_MODEL_LIST category. * @return IntColumn */ public IntColumn getModelId() { return delegate.getColumn("model_id", DelegatingIntColumn::new); } }IhmStartingComparativeModels.java000066400000000000000000000127601476632315300342010ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mmpackage org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the IHM_STARTING_COMPARATIVE_MODELS category records * additional details about comparative models used as starting inputs in * the integrative model building process. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class IhmStartingComparativeModels extends DelegatingCategory { public IhmStartingComparativeModels(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "starting_model_id": return getStartingModelId(); case "starting_model_auth_asym_id": return getStartingModelAuthAsymId(); case "starting_model_seq_id_begin": return getStartingModelSeqIdBegin(); case "starting_model_seq_id_end": return getStartingModelSeqIdEnd(); case "template_auth_asym_id": return getTemplateAuthAsymId(); case "template_seq_id_begin": return getTemplateSeqIdBegin(); case "template_seq_id_end": return getTemplateSeqIdEnd(); case "template_sequence_identity": return getTemplateSequenceIdentity(); case "template_sequence_identity_denominator": return getTemplateSequenceIdentityDenominator(); case "template_dataset_list_id": return getTemplateDatasetListId(); case "alignment_file_id": return getAlignmentFileId(); case "details": return getDetails(); default: return new DelegatingColumn(column); } } /** * A unique identifier for the starting comparative model. * @return IntColumn */ public IntColumn getId() { return delegate.getColumn("id", DelegatingIntColumn::new); } /** * The identifier for the starting structural model. * This data item is a pointer to _ihm_starting_model_details.starting_model_id * in the IHM_STARTING_MODEL_DETAILS category. * @return StrColumn */ public StrColumn getStartingModelId() { return delegate.getColumn("starting_model_id", DelegatingStrColumn::new); } /** * The chainId/auth_asym_id corresponding to the starting model. * @return StrColumn */ public StrColumn getStartingModelAuthAsymId() { return delegate.getColumn("starting_model_auth_asym_id", DelegatingStrColumn::new); } /** * The starting residue index of the starting model. * @return IntColumn */ public IntColumn getStartingModelSeqIdBegin() { return delegate.getColumn("starting_model_seq_id_begin", DelegatingIntColumn::new); } /** * The ending residue index of the starting model. * @return IntColumn */ public IntColumn getStartingModelSeqIdEnd() { return delegate.getColumn("starting_model_seq_id_end", DelegatingIntColumn::new); } /** * The chainId/auth_asym_id corresponding to the template. * @return StrColumn */ public StrColumn getTemplateAuthAsymId() { return delegate.getColumn("template_auth_asym_id", DelegatingStrColumn::new); } /** * The starting residue index of the template. * @return IntColumn */ public IntColumn getTemplateSeqIdBegin() { return delegate.getColumn("template_seq_id_begin", DelegatingIntColumn::new); } /** * The ending residue index of the template. * @return IntColumn */ public IntColumn getTemplateSeqIdEnd() { return delegate.getColumn("template_seq_id_end", DelegatingIntColumn::new); } /** * The percentage sequence identity between the template sequence and the comparative model sequence. * @return FloatColumn */ public FloatColumn getTemplateSequenceIdentity() { return delegate.getColumn("template_sequence_identity", DelegatingFloatColumn::new); } /** * The denominator used while calculating the sequence identity provided in * _ihm_starting_comparative_models.template_sequence_identity. * @return StrColumn */ public StrColumn getTemplateSequenceIdentityDenominator() { return delegate.getColumn("template_sequence_identity_denominator", DelegatingStrColumn::new); } /** * The dataset list id corresponding to the template used to obtain the comparative model. * This data item is a pointer to _ihm_dataset_list.id in the IHM_DATASET_LIST category. * @return IntColumn */ public IntColumn getTemplateDatasetListId() { return delegate.getColumn("template_dataset_list_id", DelegatingIntColumn::new); } /** * The file id corresponding to the sequence alignment of the template sequence and the comparative model sequence. * This data item is a pointer to _ihm_external_files.id in the IHM_EXTERNAL_FILES category. * @return IntColumn */ public IntColumn getAlignmentFileId() { return delegate.getColumn("alignment_file_id", DelegatingIntColumn::new); } /** * Additional details regarding the starting comparative models. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } }IhmStartingComputationalModels.java000066400000000000000000000037551476632315300345520ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mmpackage org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the IHM_STARTING_COMPUTATIONAL_MODELS category records * additional details about computational models used as starting inputs in * the integrative model building process. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class IhmStartingComputationalModels extends DelegatingCategory { public IhmStartingComputationalModels(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "starting_model_id": return getStartingModelId(); case "script_file_id": return getScriptFileId(); case "software_id": return getSoftwareId(); default: return new DelegatingColumn(column); } } /** * The identifier for the starting structural model. * This data item is a pointer to _ihm_starting_model_details.starting_model_id * in the IHM_STARTING_MODEL_DETAILS category. * @return StrColumn */ public StrColumn getStartingModelId() { return delegate.getColumn("starting_model_id", DelegatingStrColumn::new); } /** * The file id corresponding to the script used in the computational modeling. * This data item is a pointer to _ihm_external_files.id in the IHM_EXTERNAL_FILES category. * @return IntColumn */ public IntColumn getScriptFileId() { return delegate.getColumn("script_file_id", DelegatingIntColumn::new); } /** * An identifier to the software used in computational modeling. * This data item is a pointer to _software.pdbx_ordinal in the SOFTWARE category. * @return IntColumn */ public IntColumn getSoftwareId() { return delegate.getColumn("software_id", DelegatingIntColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/IhmStartingModelCoord.java000066400000000000000000000134521476632315300326700ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the IHM_STARTING_MODEL_COORD category records the coordinates * for structural templates used as starting inputs in the integrative model * building tasks. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class IhmStartingModelCoord extends DelegatingCategory { public IhmStartingModelCoord(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "ordinal_id": return getOrdinalId(); case "starting_model_id": return getStartingModelId(); case "group_PDB": return getGroupPDB(); case "id": return getId(); case "type_symbol": return getTypeSymbol(); case "entity_id": return getEntityId(); case "atom_id": return getAtomId(); case "comp_id": return getCompId(); case "seq_id": return getSeqId(); case "asym_id": return getAsymId(); case "Cartn_x": return getCartnX(); case "Cartn_y": return getCartnY(); case "Cartn_z": return getCartnZ(); case "B_iso_or_equiv": return getBIsoOrEquiv(); case "formal_charge": return getFormalCharge(); default: return new DelegatingColumn(column); } } /** * A unique identifier for this coordinate position. * @return IntColumn */ public IntColumn getOrdinalId() { return delegate.getColumn("ordinal_id", DelegatingIntColumn::new); } /** * The identifier for the starting structural model. * This data item is a pointer to _ihm_starting_model_details.starting_model_id * in the IHM_STARTING_MODEL_DETAILS category. * @return StrColumn */ public StrColumn getStartingModelId() { return delegate.getColumn("starting_model_id", DelegatingStrColumn::new); } /** * The group of atoms to which the atom site in the starting model belongs. This data * item is provided for compatibility with the original Protein Data Bank format, * and only for that purpose. * @return StrColumn */ public StrColumn getGroupPDB() { return delegate.getColumn("group_PDB", DelegatingStrColumn::new); } /** * The serial number for this coordinate position. * @return IntColumn */ public IntColumn getId() { return delegate.getColumn("id", DelegatingIntColumn::new); } /** * The atom type symbol(element symbol) corresponding to this coordinate position. * @return StrColumn */ public StrColumn getTypeSymbol() { return delegate.getColumn("type_symbol", DelegatingStrColumn::new); } /** * The entity identifier corresponding to this coordinate position. * This data item is a pointer to _entity.id in the ENTITY category. * @return StrColumn */ public StrColumn getEntityId() { return delegate.getColumn("entity_id", DelegatingStrColumn::new); } /** * The atom identifier/name corresponding to this coordinate position. * This data item is a pointer to _chem_comp_atom.atom_id in the * CHEM_COMP_ATOM category. * @return StrColumn */ public StrColumn getAtomId() { return delegate.getColumn("atom_id", DelegatingStrColumn::new); } /** * The component identifier corresponding to this coordinate position. * This data item is a pointer to _chem_comp.id in the * CHEM_COMP category. * @return StrColumn */ public StrColumn getCompId() { return delegate.getColumn("comp_id", DelegatingStrColumn::new); } /** * The sequence index corresponding this to coordinate position. * This data item is a pointer to _entity_poly_seq.num in the ENTITY_POLY_SEQ category. * @return IntColumn */ public IntColumn getSeqId() { return delegate.getColumn("seq_id", DelegatingIntColumn::new); } /** * The asym/strand id corresponding to this coordinate position. * * This data item is a pointer to _struct_asym.id in the STRUCT_ASYM category. * @return StrColumn */ public StrColumn getAsymId() { return delegate.getColumn("asym_id", DelegatingStrColumn::new); } /** * The Cartesian X component corresponding to this coordinate position. * @return FloatColumn */ public FloatColumn getCartnX() { return delegate.getColumn("Cartn_x", DelegatingFloatColumn::new); } /** * The Cartesian Y component corresponding to this coordinate position. * @return FloatColumn */ public FloatColumn getCartnY() { return delegate.getColumn("Cartn_y", DelegatingFloatColumn::new); } /** * The Cartesian Z component corresponding to this coordinate position. * @return FloatColumn */ public FloatColumn getCartnZ() { return delegate.getColumn("Cartn_z", DelegatingFloatColumn::new); } /** * The isotropic temperature factor corresponding to this coordinate position. * @return FloatColumn */ public FloatColumn getBIsoOrEquiv() { return delegate.getColumn("B_iso_or_equiv", DelegatingFloatColumn::new); } /** * The formal charge corresponding to this coordinate position. * @return IntColumn */ public IntColumn getFormalCharge() { return delegate.getColumn("formal_charge", DelegatingIntColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/IhmStartingModelDetails.java000066400000000000000000000113751476632315300332110ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the IHM_STARTING_MODEL_DETAILS category records the * details about structural models used as starting inputs in * the integrative model building process. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class IhmStartingModelDetails extends DelegatingCategory { public IhmStartingModelDetails(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "starting_model_id": return getStartingModelId(); case "entity_id": return getEntityId(); case "entity_description": return getEntityDescription(); case "asym_id": return getAsymId(); case "entity_poly_segment_id": return getEntityPolySegmentId(); case "starting_model_source": return getStartingModelSource(); case "starting_model_auth_asym_id": return getStartingModelAuthAsymId(); case "starting_model_sequence_offset": return getStartingModelSequenceOffset(); case "dataset_list_id": return getDatasetListId(); case "description": return getDescription(); default: return new DelegatingColumn(column); } } /** * A unique identifier for the starting structural model. * @return StrColumn */ public StrColumn getStartingModelId() { return delegate.getColumn("starting_model_id", DelegatingStrColumn::new); } /** * A unique identifier for the distinct molecular entities. * This data item is a pointer to _entity.id in the ENTITY category. * @return StrColumn */ public StrColumn getEntityId() { return delegate.getColumn("entity_id", DelegatingStrColumn::new); } /** * A text description of the molecular entity * @return StrColumn */ public StrColumn getEntityDescription() { return delegate.getColumn("entity_description", DelegatingStrColumn::new); } /** * An asym/strand identifier for the entity molecule. * This data item is a pointer to _struct_asym.id in the * STRUCT_ASYM category. * @return StrColumn */ public StrColumn getAsymId() { return delegate.getColumn("asym_id", DelegatingStrColumn::new); } /** * The identifier for the polymeric segment modeled using this starting model. * This data item is a pointer to _ihm_entity_poly_segment.id in the * IHM_ENTITY_POLY_SEGMENT category. * @return IntColumn */ public IntColumn getEntityPolySegmentId() { return delegate.getColumn("entity_poly_segment_id", DelegatingIntColumn::new); } /** * The source of the starting model. * @return StrColumn */ public StrColumn getStartingModelSource() { return delegate.getColumn("starting_model_source", DelegatingStrColumn::new); } /** * The author assigned chainId/auth_asym_id corresponding to this starting model. * This corresponds to the chainId/auth_asym_id of the experimental models in the * PDB or comparative models in the Model Archive or the starting models referenced * via a DOI. If starting models are included in IHM_STARTING_MODEL_COORD, then * this will be the same as _ihm_starting_model_details.asym_id. * @return StrColumn */ public StrColumn getStartingModelAuthAsymId() { return delegate.getColumn("starting_model_auth_asym_id", DelegatingStrColumn::new); } /** * The offset in residue numbering between the starting model and the deposited I/H model, if applicable. * I/H model residue number = Starting model residue number + offset * @return IntColumn */ public IntColumn getStartingModelSequenceOffset() { return delegate.getColumn("starting_model_sequence_offset", DelegatingIntColumn::new); } /** * Identifier to the starting model (comparative, experimental or integrative) * used as input in the integrative modeling. * This data item is a pointer to the _ihm_dataset_list.id in the * IHM_DATASET_LIST category. * @return IntColumn */ public IntColumn getDatasetListId() { return delegate.getColumn("dataset_list_id", DelegatingIntColumn::new); } /** * Additional description regarding the starting model. * @return StrColumn */ public StrColumn getDescription() { return delegate.getColumn("description", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/IhmStartingModelSeqDif.java000066400000000000000000000113461476632315300327750ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the IHM_STARTING_MODEL_SEQ_DIF category provide a * mechanism for indicating and annotating point differences * between the sequence of the entity or biological unit described * in the data block and the sequence of the starting model used in * the integrative modeling referenced from a database. The point * differences may be due to point mutations introduced in the * starting model or the presence of modified amino acid residues. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class IhmStartingModelSeqDif extends DelegatingCategory { public IhmStartingModelSeqDif(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "entity_id": return getEntityId(); case "asym_id": return getAsymId(); case "seq_id": return getSeqId(); case "comp_id": return getCompId(); case "starting_model_id": return getStartingModelId(); case "db_entity_id": return getDbEntityId(); case "db_asym_id": return getDbAsymId(); case "db_seq_id": return getDbSeqId(); case "db_comp_id": return getDbCompId(); case "details": return getDetails(); default: return new DelegatingColumn(column); } } /** * A unique identifier for the entry. * @return IntColumn */ public IntColumn getId() { return delegate.getColumn("id", DelegatingIntColumn::new); } /** * A unique identifier for the distinct molecular entities. * This data item is a pointer to _entity_poly_seq.entity_id in the ENTITY_POLY category. * @return StrColumn */ public StrColumn getEntityId() { return delegate.getColumn("entity_id", DelegatingStrColumn::new); } /** * An asym/strand identifier for the entity molecule. * This data item is a pointer to _struct_asym.id in the * STRUCT_ASYM category. * @return StrColumn */ public StrColumn getAsymId() { return delegate.getColumn("asym_id", DelegatingStrColumn::new); } /** * The residue index. * This data item is a pointer to _entity_poly_seq.num in the ENTITY_POLY_SEQ category. * @return IntColumn */ public IntColumn getSeqId() { return delegate.getColumn("seq_id", DelegatingIntColumn::new); } /** * The component identifier for the residue. * This data item is a pointer to _entity_poly_seq.mon_id in the ENTITY_POLY_SEQ category. * @return StrColumn */ public StrColumn getCompId() { return delegate.getColumn("comp_id", DelegatingStrColumn::new); } /** * Unique identifier for the starting model record. * This data item is a pointer to _ihm_starting_model_details.starting_model_id in the * IHM_STARTING_MODEL_DETAILS category. * @return StrColumn */ public StrColumn getStartingModelId() { return delegate.getColumn("starting_model_id", DelegatingStrColumn::new); } /** * The molecular entity of the database starting model. * @return StrColumn */ public StrColumn getDbEntityId() { return delegate.getColumn("db_entity_id", DelegatingStrColumn::new); } /** * The asym/strand identifier for the entity molecule of the database starting model. * @return StrColumn */ public StrColumn getDbAsymId() { return delegate.getColumn("db_asym_id", DelegatingStrColumn::new); } /** * The corresponding residue index of the database starting model. * @return IntColumn */ public IntColumn getDbSeqId() { return delegate.getColumn("db_seq_id", DelegatingIntColumn::new); } /** * The correspinding component identifier for the residue in the database starting model. * @return StrColumn */ public StrColumn getDbCompId() { return delegate.getColumn("db_comp_id", DelegatingStrColumn::new); } /** * A description of special aspects of the point differences * between the sequence of the entity or biological unit described * in the data block and that in the starting model referenced * from a database. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/IhmStructAssembly.java000066400000000000000000000027001476632315300321030ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the IHM_STRUCT_ASSEMBLY category lists * all the structural assemblies used in the integrative * modeling study. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class IhmStructAssembly extends DelegatingCategory { public IhmStructAssembly(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "name": return getName(); case "description": return getDescription(); default: return new DelegatingColumn(column); } } /** * A unique identifier for the structural assembly. * @return IntColumn */ public IntColumn getId() { return delegate.getColumn("id", DelegatingIntColumn::new); } /** * A name for the structural assembly. * @return StrColumn */ public StrColumn getName() { return delegate.getColumn("name", DelegatingStrColumn::new); } /** * Description of the structural assembly. * @return StrColumn */ public StrColumn getDescription() { return delegate.getColumn("description", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/IhmStructAssemblyClass.java000066400000000000000000000034251476632315300330760ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the IHM_STRUCT_ASSEMBLY_CLASS category lists * all the structural assembly classes relevant to the entry. This * category provides a mechanism to define classes of the * structural assemblies. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class IhmStructAssemblyClass extends DelegatingCategory { public IhmStructAssemblyClass(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "name": return getName(); case "type": return getType(); case "description": return getDescription(); default: return new DelegatingColumn(column); } } /** * A unique identifier for the structural assembly class. * @return IntColumn */ public IntColumn getId() { return delegate.getColumn("id", DelegatingIntColumn::new); } /** * A user provided name for the class. * @return StrColumn */ public StrColumn getName() { return delegate.getColumn("name", DelegatingStrColumn::new); } /** * The type of classifier. * @return StrColumn */ public StrColumn getType() { return delegate.getColumn("type", DelegatingStrColumn::new); } /** * Additional description regarding the class. * @return StrColumn */ public StrColumn getDescription() { return delegate.getColumn("description", DelegatingStrColumn::new); } }IhmStructAssemblyClassLink.java000066400000000000000000000030551476632315300336340ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mmpackage org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the IHM_STRUCT_ASSEMBLY_CLASS_LINK category provides * details regarding the structural assembly classes. This * category provides a mechanism to identify the classes to which * structural assemblies belong. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class IhmStructAssemblyClassLink extends DelegatingCategory { public IhmStructAssemblyClassLink(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "class_id": return getClassId(); case "assembly_id": return getAssemblyId(); default: return new DelegatingColumn(column); } } /** * An identifier for the structural assembly class. * This data item is a pointer to _ihm_struct_assembly_class.id * in the IHM_STRUCT_ASSEMBLY_CLASS category. * @return IntColumn */ public IntColumn getClassId() { return delegate.getColumn("class_id", DelegatingIntColumn::new); } /** * An identifier for the structural assembly. * This data item is a pointer to _ihm_struct_assembly.id * in the IHM_STRUCT_ASSEMBLY category. * @return IntColumn */ public IntColumn getAssemblyId() { return delegate.getColumn("assembly_id", DelegatingIntColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/IhmStructAssemblyDetails.java000066400000000000000000000073131476632315300334160ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the IHM_STRUCT_ASSEMBLY_DETAILS category records * the details of the structural assemblies and used in the * integrative modeling. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class IhmStructAssemblyDetails extends DelegatingCategory { public IhmStructAssemblyDetails(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "assembly_id": return getAssemblyId(); case "parent_assembly_id": return getParentAssemblyId(); case "entity_description": return getEntityDescription(); case "entity_id": return getEntityId(); case "asym_id": return getAsymId(); case "entity_poly_segment_id": return getEntityPolySegmentId(); default: return new DelegatingColumn(column); } } /** * A unique identifier for the structural assembly description. * @return IntColumn */ public IntColumn getId() { return delegate.getColumn("id", DelegatingIntColumn::new); } /** * An identifier for the structural assembly. * This data item will remain the same for all components * of an assembly. * This data item is a pointer to _ihm_struct_assembly.id * in the IHM_STRUCT_ASSEMBLY category. * @return IntColumn */ public IntColumn getAssemblyId() { return delegate.getColumn("assembly_id", DelegatingIntColumn::new); } /** * The parent of this assembly in a hierarchy. * This data item is a pointer to _ihm_struct_assembly.id in the * IHM_STRUCT_ASSEMBLY category. * This data item should point to the assembly id of the immediate * parent in a hierarchy. * By convention, the full assembly (top of hierarchy) is assigned parent id 0 (zero). * In case of assemblies that do not conform to a hierarchy, * _ihm_struct_assembly_details.parent_assembly_id is the same as * _ihm_struct_assembly_details.assembly_id indicating a self-parent. * @return IntColumn */ public IntColumn getParentAssemblyId() { return delegate.getColumn("parent_assembly_id", DelegatingIntColumn::new); } /** * A text description of the molecular entity * @return StrColumn */ public StrColumn getEntityDescription() { return delegate.getColumn("entity_description", DelegatingStrColumn::new); } /** * A unique identifier for distinct molecular entities. * This data item is a pointer to _entity.id in the * ENTITY category. * @return StrColumn */ public StrColumn getEntityId() { return delegate.getColumn("entity_id", DelegatingStrColumn::new); } /** * An asym/strand identifier for the component in the assembly. * This data item is a pointer to _struct_asym.id in the * STRUCT_ASYM category. * @return StrColumn */ public StrColumn getAsymId() { return delegate.getColumn("asym_id", DelegatingStrColumn::new); } /** * The identifier for the polymeric segment in the assembly. * This data item is a pointer to _ihm_entity_poly_segment.id in the * IHM_ENTITY_POLY_SEGMENT category. * @return IntColumn */ public IntColumn getEntityPolySegmentId() { return delegate.getColumn("entity_poly_segment_id", DelegatingIntColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/Journal.java000066400000000000000000000303341476632315300300770ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the JOURNAL category record details about the * book-keeping by the journal staff when processing * a data block submitted for publication. * * The creator of a data block will not normally specify these data. * The data names are not defined in the dictionary because they are * for journal use only. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class Journal extends DelegatingCategory { public Journal(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "entry_id": return getEntryId(); case "coden_ASTM": return getCodenASTM(); case "coden_Cambridge": return getCodenCambridge(); case "coeditor_address": return getCoeditorAddress(); case "coeditor_code": return getCoeditorCode(); case "coeditor_email": return getCoeditorEmail(); case "coeditor_fax": return getCoeditorFax(); case "coeditor_name": return getCoeditorName(); case "coeditor_notes": return getCoeditorNotes(); case "coeditor_phone": return getCoeditorPhone(); case "data_validation_number": return getDataValidationNumber(); case "date_accepted": return getDateAccepted(); case "date_from_coeditor": return getDateFromCoeditor(); case "date_to_coeditor": return getDateToCoeditor(); case "date_printers_final": return getDatePrintersFinal(); case "date_printers_first": return getDatePrintersFirst(); case "date_proofs_in": return getDateProofsIn(); case "date_proofs_out": return getDateProofsOut(); case "date_recd_copyright": return getDateRecdCopyright(); case "date_recd_electronic": return getDateRecdElectronic(); case "date_recd_hard_copy": return getDateRecdHardCopy(); case "issue": return getIssue(); case "language": return getLanguage(); case "name_full": return getNameFull(); case "page_first": return getPageFirst(); case "page_last": return getPageLast(); case "paper_category": return getPaperCategory(); case "suppl_publ_number": return getSupplPublNumber(); case "suppl_publ_pages": return getSupplPublPages(); case "techeditor_address": return getTecheditorAddress(); case "techeditor_code": return getTecheditorCode(); case "techeditor_email": return getTecheditorEmail(); case "techeditor_fax": return getTecheditorFax(); case "techeditor_name": return getTecheditorName(); case "techeditor_notes": return getTecheditorNotes(); case "techeditor_phone": return getTecheditorPhone(); case "volume": return getVolume(); case "year": return getYear(); default: return new DelegatingColumn(column); } } /** * This data item is a pointer to _entry.id in the ENTRY category. * @return StrColumn */ public StrColumn getEntryId() { return delegate.getColumn("entry_id", DelegatingStrColumn::new); } /** * Journal data items are defined by the journal staff. * @return StrColumn */ public StrColumn getCodenASTM() { return delegate.getColumn("coden_ASTM", DelegatingStrColumn::new); } /** * Journal data items are defined by the journal staff. * @return StrColumn */ public StrColumn getCodenCambridge() { return delegate.getColumn("coden_Cambridge", DelegatingStrColumn::new); } /** * Journal data items are defined by the journal staff. * @return StrColumn */ public StrColumn getCoeditorAddress() { return delegate.getColumn("coeditor_address", DelegatingStrColumn::new); } /** * Journal data items are defined by the journal staff. * @return StrColumn */ public StrColumn getCoeditorCode() { return delegate.getColumn("coeditor_code", DelegatingStrColumn::new); } /** * Journal data items are defined by the journal staff. * @return StrColumn */ public StrColumn getCoeditorEmail() { return delegate.getColumn("coeditor_email", DelegatingStrColumn::new); } /** * Journal data items are defined by the journal staff. * @return StrColumn */ public StrColumn getCoeditorFax() { return delegate.getColumn("coeditor_fax", DelegatingStrColumn::new); } /** * Journal data items are defined by the journal staff. * @return StrColumn */ public StrColumn getCoeditorName() { return delegate.getColumn("coeditor_name", DelegatingStrColumn::new); } /** * Journal data items are defined by the journal staff. * @return StrColumn */ public StrColumn getCoeditorNotes() { return delegate.getColumn("coeditor_notes", DelegatingStrColumn::new); } /** * Journal data items are defined by the journal staff. * @return StrColumn */ public StrColumn getCoeditorPhone() { return delegate.getColumn("coeditor_phone", DelegatingStrColumn::new); } /** * Journal data items are defined by the journal staff. * @return StrColumn */ public StrColumn getDataValidationNumber() { return delegate.getColumn("data_validation_number", DelegatingStrColumn::new); } /** * Journal data items are defined by the journal staff. * @return StrColumn */ public StrColumn getDateAccepted() { return delegate.getColumn("date_accepted", DelegatingStrColumn::new); } /** * Journal data items are defined by the journal staff. * @return StrColumn */ public StrColumn getDateFromCoeditor() { return delegate.getColumn("date_from_coeditor", DelegatingStrColumn::new); } /** * Journal data items are defined by the journal staff. * @return StrColumn */ public StrColumn getDateToCoeditor() { return delegate.getColumn("date_to_coeditor", DelegatingStrColumn::new); } /** * Journal data items are defined by the journal staff. * @return StrColumn */ public StrColumn getDatePrintersFinal() { return delegate.getColumn("date_printers_final", DelegatingStrColumn::new); } /** * Journal data items are defined by the journal staff. * @return StrColumn */ public StrColumn getDatePrintersFirst() { return delegate.getColumn("date_printers_first", DelegatingStrColumn::new); } /** * Journal data items are defined by the journal staff. * @return StrColumn */ public StrColumn getDateProofsIn() { return delegate.getColumn("date_proofs_in", DelegatingStrColumn::new); } /** * Journal data items are defined by the journal staff. * @return StrColumn */ public StrColumn getDateProofsOut() { return delegate.getColumn("date_proofs_out", DelegatingStrColumn::new); } /** * Journal data items are defined by the journal staff. * @return StrColumn */ public StrColumn getDateRecdCopyright() { return delegate.getColumn("date_recd_copyright", DelegatingStrColumn::new); } /** * Journal data items are defined by the journal staff. * @return StrColumn */ public StrColumn getDateRecdElectronic() { return delegate.getColumn("date_recd_electronic", DelegatingStrColumn::new); } /** * Journal data items are defined by the journal staff. * @return StrColumn */ public StrColumn getDateRecdHardCopy() { return delegate.getColumn("date_recd_hard_copy", DelegatingStrColumn::new); } /** * Journal data items are defined by the journal staff. * @return StrColumn */ public StrColumn getIssue() { return delegate.getColumn("issue", DelegatingStrColumn::new); } /** * Journal data items are defined by the journal staff. * @return StrColumn */ public StrColumn getLanguage() { return delegate.getColumn("language", DelegatingStrColumn::new); } /** * Journal data items are defined by the journal staff. * @return StrColumn */ public StrColumn getNameFull() { return delegate.getColumn("name_full", DelegatingStrColumn::new); } /** * Journal data items are defined by the journal staff. * @return StrColumn */ public StrColumn getPageFirst() { return delegate.getColumn("page_first", DelegatingStrColumn::new); } /** * Journal data items are defined by the journal staff. * @return StrColumn */ public StrColumn getPageLast() { return delegate.getColumn("page_last", DelegatingStrColumn::new); } /** * Journal data items are defined by the journal staff. * @return StrColumn */ public StrColumn getPaperCategory() { return delegate.getColumn("paper_category", DelegatingStrColumn::new); } /** * Journal data items are defined by the journal staff. * @return StrColumn */ public StrColumn getSupplPublNumber() { return delegate.getColumn("suppl_publ_number", DelegatingStrColumn::new); } /** * Journal data items are defined by the journal staff. * @return StrColumn */ public StrColumn getSupplPublPages() { return delegate.getColumn("suppl_publ_pages", DelegatingStrColumn::new); } /** * Journal data items are defined by the journal staff. * @return StrColumn */ public StrColumn getTecheditorAddress() { return delegate.getColumn("techeditor_address", DelegatingStrColumn::new); } /** * Journal data items are defined by the journal staff. * @return StrColumn */ public StrColumn getTecheditorCode() { return delegate.getColumn("techeditor_code", DelegatingStrColumn::new); } /** * Journal data items are defined by the journal staff. * @return StrColumn */ public StrColumn getTecheditorEmail() { return delegate.getColumn("techeditor_email", DelegatingStrColumn::new); } /** * Journal data items are defined by the journal staff. * @return StrColumn */ public StrColumn getTecheditorFax() { return delegate.getColumn("techeditor_fax", DelegatingStrColumn::new); } /** * Journal data items are defined by the journal staff. * @return StrColumn */ public StrColumn getTecheditorName() { return delegate.getColumn("techeditor_name", DelegatingStrColumn::new); } /** * Journal data items are defined by the journal staff. * @return StrColumn */ public StrColumn getTecheditorNotes() { return delegate.getColumn("techeditor_notes", DelegatingStrColumn::new); } /** * Journal data items are defined by the journal staff. * @return StrColumn */ public StrColumn getTecheditorPhone() { return delegate.getColumn("techeditor_phone", DelegatingStrColumn::new); } /** * Journal data items are defined by the journal staff. * @return StrColumn */ public StrColumn getVolume() { return delegate.getColumn("volume", DelegatingStrColumn::new); } /** * Journal data items are defined by the journal staff. * @return StrColumn */ public StrColumn getYear() { return delegate.getColumn("year", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/JournalIndex.java000066400000000000000000000030341476632315300310640ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the JOURNAL_INDEX category are used to list terms * used to generate the journal indexes. * * The creator of a data block will not normally specify these data * items. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class JournalIndex extends DelegatingCategory { public JournalIndex(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "subterm": return getSubterm(); case "term": return getTerm(); case "type": return getType(); default: return new DelegatingColumn(column); } } /** * Journal index data items are defined by the journal staff. * @return StrColumn */ public StrColumn getSubterm() { return delegate.getColumn("subterm", DelegatingStrColumn::new); } /** * Journal index data items are defined by the journal staff. * @return StrColumn */ public StrColumn getTerm() { return delegate.getColumn("term", DelegatingStrColumn::new); } /** * Journal index data items are defined by the journal staff. * @return StrColumn */ public StrColumn getType() { return delegate.getColumn("type", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/MaAlignment.java000066400000000000000000000044101476632315300306550ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the MA_ALIGMNENT category record details about * the relationship between the sequences of the target and the * structural template obtained through multiple sequence alignment * methods. Alignments can be fully gapped or partial. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class MaAlignment extends DelegatingCategory { public MaAlignment(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "ordinal_id": return getOrdinalId(); case "alignment_id": return getAlignmentId(); case "target_template_flag": return getTargetTemplateFlag(); case "sequence": return getSequence(); default: return new DelegatingColumn(column); } } /** * A unique identifier for this record. * @return IntColumn */ public IntColumn getOrdinalId() { return delegate.getColumn("ordinal_id", DelegatingIntColumn::new); } /** * An identifier for the alignment. * This data item is a pointer to _ma_alignment_details.alignment_id * in the MA_ALIGNMENT_DETAILS category. * @return IntColumn */ public IntColumn getAlignmentId() { return delegate.getColumn("alignment_id", DelegatingIntColumn::new); } /** * A flag to indicate whether the sequence corresponds to the target or a template. * @return StrColumn */ public StrColumn getTargetTemplateFlag() { return delegate.getColumn("target_template_flag", DelegatingStrColumn::new); } /** * The target / template sequence in the multiple sequence alignment. * The sequence includes gaps and is reproduced as observed in the multiple sequence alignment. * The sequence can span multiple lines and can be expressed as a string of one-letter codes. * @return StrColumn */ public StrColumn getSequence() { return delegate.getColumn("sequence", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/MaAlignmentDetails.java000066400000000000000000000103421476632315300321640ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the MA_ALIGNMENT_DETAILS category record * details of the target-template pairwise and multiple sequence * alignments used in the homology/comparative modeling. * The actual alignments are captured in the MA_ALIGNMENT category. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class MaAlignmentDetails extends DelegatingCategory { public MaAlignmentDetails(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "ordinal_id": return getOrdinalId(); case "alignment_id": return getAlignmentId(); case "template_segment_id": return getTemplateSegmentId(); case "target_asym_id": return getTargetAsymId(); case "score_type": return getScoreType(); case "score_type_other_details": return getScoreTypeOtherDetails(); case "score_value": return getScoreValue(); case "percent_sequence_identity": return getPercentSequenceIdentity(); case "sequence_identity_denominator": return getSequenceIdentityDenominator(); case "sequence_identity_denominator_other_details": return getSequenceIdentityDenominatorOtherDetails(); default: return new DelegatingColumn(column); } } /** * A unique identifier for this record. * @return IntColumn */ public IntColumn getOrdinalId() { return delegate.getColumn("ordinal_id", DelegatingIntColumn::new); } /** * An identifier for the alignment. * This data item is a pointer to _ma_alignment_info.alignment_id * in the MA_ALIGNMENT_INFO category. * @return IntColumn */ public IntColumn getAlignmentId() { return delegate.getColumn("alignment_id", DelegatingIntColumn::new); } /** * The template segment identifier. This data item is a pointer to * _ma_template_poly_segment.id in the MA_TEMPLATE_POLY_SEGMENT category. * @return IntColumn */ public IntColumn getTemplateSegmentId() { return delegate.getColumn("template_segment_id", DelegatingIntColumn::new); } /** * The target instance identifier. This data item is a pointer to * _ma_target_entity_instance.asym_id in the MA_TARGET_ENTITY_INSTANCE category. * @return StrColumn */ public StrColumn getTargetAsymId() { return delegate.getColumn("target_asym_id", DelegatingStrColumn::new); } /** * The alignment score type. * @return StrColumn */ public StrColumn getScoreType() { return delegate.getColumn("score_type", DelegatingStrColumn::new); } /** * Details for other score types. * @return StrColumn */ public StrColumn getScoreTypeOtherDetails() { return delegate.getColumn("score_type_other_details", DelegatingStrColumn::new); } /** * The alignment score value. * @return FloatColumn */ public FloatColumn getScoreValue() { return delegate.getColumn("score_value", DelegatingFloatColumn::new); } /** * The percent sequence identity between the template sequence and the target sequence being modeled. * @return FloatColumn */ public FloatColumn getPercentSequenceIdentity() { return delegate.getColumn("percent_sequence_identity", DelegatingFloatColumn::new); } /** * The denominator used while calculating sequence identity. * @return StrColumn */ public StrColumn getSequenceIdentityDenominator() { return delegate.getColumn("sequence_identity_denominator", DelegatingStrColumn::new); } /** * Details for other sequence identity denominators. * @return StrColumn */ public StrColumn getSequenceIdentityDenominatorOtherDetails() { return delegate.getColumn("sequence_identity_denominator_other_details", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/MaAlignmentInfo.java000066400000000000000000000061131476632315300314730ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the MA_ALIGNMENT_INFO category record * list of target-template alignments (pairwise as well as * multiple-sequence alignments) used in the homology/comparative modeling. * Additional details are included in the MA_ALIGNMENT_DETAILS category * and the actual alignments are captured in the MA_ALIGNMENT category. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class MaAlignmentInfo extends DelegatingCategory { public MaAlignmentInfo(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "alignment_id": return getAlignmentId(); case "data_id": return getDataId(); case "software_group_id": return getSoftwareGroupId(); case "alignment_length": return getAlignmentLength(); case "alignment_type": return getAlignmentType(); case "alignment_type_other_details": return getAlignmentTypeOtherDetails(); case "alignment_mode": return getAlignmentMode(); default: return new DelegatingColumn(column); } } /** * A unique identifier for the alignment. * @return IntColumn */ public IntColumn getAlignmentId() { return delegate.getColumn("alignment_id", DelegatingIntColumn::new); } /** * The data_id identifier. This data item is a pointer to * _ma_data.id in the MA_DATA category. * @return IntColumn */ public IntColumn getDataId() { return delegate.getColumn("data_id", DelegatingIntColumn::new); } /** * Identifier to the set of software used to obtaine the multiple sequence alignment. * This data item is a pointer to the _ma_software_group.group_id in the * MA_SOFTWARE_GROUP category. * @return IntColumn */ public IntColumn getSoftwareGroupId() { return delegate.getColumn("software_group_id", DelegatingIntColumn::new); } /** * The total length of the alignment including gaps. * @return IntColumn */ public IntColumn getAlignmentLength() { return delegate.getColumn("alignment_length", DelegatingIntColumn::new); } /** * The alignment type. * @return StrColumn */ public StrColumn getAlignmentType() { return delegate.getColumn("alignment_type", DelegatingStrColumn::new); } /** * Details for other alignment types. * @return StrColumn */ public StrColumn getAlignmentTypeOtherDetails() { return delegate.getColumn("alignment_type_other_details", DelegatingStrColumn::new); } /** * The alignment mode. * @return StrColumn */ public StrColumn getAlignmentMode() { return delegate.getColumn("alignment_mode", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/MaAngleRestraints.java000066400000000000000000000225431476632315300320530ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the MA_ANGLE_RESTRAINTS category captures the * details of angle restraints between atoms. Each angle is spanned * from atom one to atom three. Each atom defining the angle can be * part of any entity present and does not originate in the same * entity. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class MaAngleRestraints extends DelegatingCategory { public MaAngleRestraints(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "ordinal_id": return getOrdinalId(); case "restraint_id": return getRestraintId(); case "entity_id_1": return getEntityId1(); case "entity_id_2": return getEntityId2(); case "entity_id_3": return getEntityId3(); case "asym_id_1": return getAsymId1(); case "asym_id_2": return getAsymId2(); case "asym_id_3": return getAsymId3(); case "comp_id_1": return getCompId1(); case "comp_id_2": return getCompId2(); case "comp_id_3": return getCompId3(); case "seq_id_1": return getSeqId1(); case "seq_id_2": return getSeqId2(); case "seq_id_3": return getSeqId3(); case "atom_id_1": return getAtomId1(); case "atom_id_2": return getAtomId2(); case "atom_id_3": return getAtomId3(); case "lower_limit": return getLowerLimit(); case "upper_limit": return getUpperLimit(); case "lower_limit_esd": return getLowerLimitEsd(); case "upper_limit_esd": return getUpperLimitEsd(); case "probability": return getProbability(); case "restraint_type": return getRestraintType(); case "name": return getName(); default: return new DelegatingColumn(column); } } /** * A unique identifier for the angle restraint record. * @return IntColumn */ public IntColumn getOrdinalId() { return delegate.getColumn("ordinal_id", DelegatingIntColumn::new); } /** * An identifier pointing to the _ma_restraints.restraint_id in the MA_RESTRAINTS category. * @return IntColumn */ public IntColumn getRestraintId() { return delegate.getColumn("restraint_id", DelegatingIntColumn::new); } /** * The entity identifier for the first partner in the angle restraint. * This data item is a pointer to _entity_poly_seq.entity_id in the ENTITY_POLY_SEQ category. * @return StrColumn */ public StrColumn getEntityId1() { return delegate.getColumn("entity_id_1", DelegatingStrColumn::new); } /** * The entity identifier for the second partner in the angle restraint. * This data item is a pointer to _entity_poly_seq.entity_id in the ENTITY_POLY_SEQ category. * @return StrColumn */ public StrColumn getEntityId2() { return delegate.getColumn("entity_id_2", DelegatingStrColumn::new); } /** * The entity identifier for the third partner in the angle restraint. * This data item is a pointer to _entity_poly_seq.entity_id in the ENTITY_POLY_SEQ category. * @return StrColumn */ public StrColumn getEntityId3() { return delegate.getColumn("entity_id_3", DelegatingStrColumn::new); } /** * An asym/strand identifier for the first partner in the angle restraint. * This data item is a pointer to _struct_asym.id in the * STRUCT_ASY category. * @return StrColumn */ public StrColumn getAsymId1() { return delegate.getColumn("asym_id_1", DelegatingStrColumn::new); } /** * An asym/strand identifier for the second partner in the angle restraint. * This data item is a pointer to _struct_asym.id in the * STRUCT_ASY category. * @return StrColumn */ public StrColumn getAsymId2() { return delegate.getColumn("asym_id_2", DelegatingStrColumn::new); } /** * An asym/strand identifier for the third partner in the angle restraint. * This data item is a pointer to _struct_asym.id in the * STRUCT_ASY category. * @return StrColumn */ public StrColumn getAsymId3() { return delegate.getColumn("asym_id_3", DelegatingStrColumn::new); } /** * The component identifier for the first partner in the angle restraint. * This data item is a pointer to _entity_poly_seq.mon_id in the ENTITY_POLY_SEQ category. * @return StrColumn */ public StrColumn getCompId1() { return delegate.getColumn("comp_id_1", DelegatingStrColumn::new); } /** * The component identifier for the second partner in the angle restraint. * This data item is a pointer to _entity_poly_seq.mon_id in the ENTITY_POLY_SEQ category. * @return StrColumn */ public StrColumn getCompId2() { return delegate.getColumn("comp_id_2", DelegatingStrColumn::new); } /** * The component identifier for the third partner in the angle restraint. * This data item is a pointer to _entity_poly_seq.mon_id in the ENTITY_POLY_SEQ category. * @return StrColumn */ public StrColumn getCompId3() { return delegate.getColumn("comp_id_3", DelegatingStrColumn::new); } /** * The sequence index for the first partner in the angle restraint. * This data item is a pointer to _entity_poly_seq.num in the ENTITY_POLY_SEQ category. * @return IntColumn */ public IntColumn getSeqId1() { return delegate.getColumn("seq_id_1", DelegatingIntColumn::new); } /** * The sequence index for the second partner in the angle restraint. * This data item is a pointer to _entity_poly_seq.num in the ENTITY_POLY_SEQ category. * @return IntColumn */ public IntColumn getSeqId2() { return delegate.getColumn("seq_id_2", DelegatingIntColumn::new); } /** * The sequence index for the third partner in the angle restraint. * This data item is a pointer to _entity_poly_seq.num in the ENTITY_POLY_SEQ category. * @return IntColumn */ public IntColumn getSeqId3() { return delegate.getColumn("seq_id_3", DelegatingIntColumn::new); } /** * Atom identifier for the first partner in the angle restraint. * This data item is a pointer to _chem_comp_atom.atom_id in the * CHEM_COMP_ATOM category. * @return StrColumn */ public StrColumn getAtomId1() { return delegate.getColumn("atom_id_1", DelegatingStrColumn::new); } /** * Atom identifier for the second partner in the angle restraint. * This data item is a pointer to _chem_comp_atom.atom_id in the * CHEM_COMP_ATOM category. * @return StrColumn */ public StrColumn getAtomId2() { return delegate.getColumn("atom_id_2", DelegatingStrColumn::new); } /** * Atom identifier for the third partner in the angle restraint. * This data item is a pointer to _chem_comp_atom.atom_id in the * CHEM_COMP_ATOM category. * @return StrColumn */ public StrColumn getAtomId3() { return delegate.getColumn("atom_id_3", DelegatingStrColumn::new); } /** * The lower limit of the angle threshold. * @return FloatColumn */ public FloatColumn getLowerLimit() { return delegate.getColumn("lower_limit", DelegatingFloatColumn::new); } /** * The upper limit of the angle threshold. * @return FloatColumn */ public FloatColumn getUpperLimit() { return delegate.getColumn("upper_limit", DelegatingFloatColumn::new); } /** * The estimated standard deviation of the lower limit applied to this angle restraint. * @return FloatColumn */ public FloatColumn getLowerLimitEsd() { return delegate.getColumn("lower_limit_esd", DelegatingFloatColumn::new); } /** * The estimated standard deviation of the upper limit applied to this angle restraint. * @return FloatColumn */ public FloatColumn getUpperLimitEsd() { return delegate.getColumn("upper_limit_esd", DelegatingFloatColumn::new); } /** * The real number that indicates the probability that the angle restraint * is correct. This number should fall between 0.0 and 1.0. * @return FloatColumn */ public FloatColumn getProbability() { return delegate.getColumn("probability", DelegatingFloatColumn::new); } /** * The type of restraint applied. * @return StrColumn */ public StrColumn getRestraintType() { return delegate.getColumn("restraint_type", DelegatingStrColumn::new); } /** * The angle name, if applicable. * @return StrColumn */ public StrColumn getName() { return delegate.getColumn("name", DelegatingStrColumn::new); } }MaAssociatedArchiveFileDetails.java000066400000000000000000000060221476632315300343500ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mmpackage org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the MA_ASSOCIATED_ARCHIVE_FILE_DETAILS category record the * details of files within an associated archive file (zip/gzip). These may * be multiple sequence alignment files, restraint data files, files * containing quality assessment scores, or validation reports. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class MaAssociatedArchiveFileDetails extends DelegatingCategory { public MaAssociatedArchiveFileDetails(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "archive_file_id": return getArchiveFileId(); case "file_path": return getFilePath(); case "file_format": return getFileFormat(); case "file_content": return getFileContent(); case "description": return getDescription(); case "data_id": return getDataId(); default: return new DelegatingColumn(column); } } /** * A unique identifier for the category. * @return IntColumn */ public IntColumn getId() { return delegate.getColumn("id", DelegatingIntColumn::new); } /** * An identifier for the archive file. * This data item is a pointer to _ma_entry_associated_files.id * in the MA_ENTRY_ASSOCIATED_FILES category. * @return IntColumn */ public IntColumn getArchiveFileId() { return delegate.getColumn("archive_file_id", DelegatingIntColumn::new); } /** * Path to the file. * @return StrColumn */ public StrColumn getFilePath() { return delegate.getColumn("file_path", DelegatingStrColumn::new); } /** * The format of the file. * @return StrColumn */ public StrColumn getFileFormat() { return delegate.getColumn("file_format", DelegatingStrColumn::new); } /** * Content of the file. * Note: The option "local pairwise QA scores" is deprecated in favor of * "QA metrics" with dictionary version 1.4.7. * @return StrColumn */ public StrColumn getFileContent() { return delegate.getColumn("file_content", DelegatingStrColumn::new); } /** * Textual description about the file. * @return StrColumn */ public StrColumn getDescription() { return delegate.getColumn("description", DelegatingStrColumn::new); } /** * The data_id identifier corresponding to the associated archive file, if availble. * This data item is a pointer to _ma_data.id in the MA_DATA category. * @return IntColumn */ public IntColumn getDataId() { return delegate.getColumn("data_id", DelegatingIntColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/MaAtomFeature.java000066400000000000000000000032111476632315300311510ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the MA_ATOM_FEATURE category provides the definitions * required to select specific atoms independent of entity type. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class MaAtomFeature extends DelegatingCategory { public MaAtomFeature(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "ordinal_id": return getOrdinalId(); case "feature_id": return getFeatureId(); case "atom_id": return getAtomId(); default: return new DelegatingColumn(column); } } /** * A unique identifier for the category. * @return IntColumn */ public IntColumn getOrdinalId() { return delegate.getColumn("ordinal_id", DelegatingIntColumn::new); } /** * An identifier for the selected atom feature. * This data item is a pointer to _ma_feature_list.feature_id in the * MA_FEATURE_LIST category. * @return IntColumn */ public IntColumn getFeatureId() { return delegate.getColumn("feature_id", DelegatingIntColumn::new); } /** * The identifier of the atom. * This data item is a pointer to _atom_site.id in the ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomId() { return delegate.getColumn("atom_id", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/MaChemCompDescriptor.java000066400000000000000000000056461476632315300325050ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the MA_CHEM_COMP_DESCRIPTOR category record the * details of the chemical components that are defined locally * within the mmCIF file instance. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class MaChemCompDescriptor extends DelegatingCategory { public MaChemCompDescriptor(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "ordinal_id": return getOrdinalId(); case "chem_comp_id": return getChemCompId(); case "chem_comp_name": return getChemCompName(); case "type": return getType(); case "value": return getValue(); case "software_id": return getSoftwareId(); case "details": return getDetails(); default: return new DelegatingColumn(column); } } /** * A unique identifier for the category. * @return IntColumn */ public IntColumn getOrdinalId() { return delegate.getColumn("ordinal_id", DelegatingIntColumn::new); } /** * An identifier for the chemical component. * This data item is a pointer to _chem_comp.id * in the CHEM_COMP category. * @return StrColumn */ public StrColumn getChemCompId() { return delegate.getColumn("chem_comp_id", DelegatingStrColumn::new); } /** * The name of the chemical component. * @return StrColumn */ public StrColumn getChemCompName() { return delegate.getColumn("chem_comp_name", DelegatingStrColumn::new); } /** * The type of descriptor for the chemical component. * @return StrColumn */ public StrColumn getType() { return delegate.getColumn("type", DelegatingStrColumn::new); } /** * The value of the descriptor identified in _ma_chem_comp_descriptor.type. * @return StrColumn */ public StrColumn getValue() { return delegate.getColumn("value", DelegatingStrColumn::new); } /** * Identifier for the software used to generate the chemical descriptor defined in * _ma_chem_comp_descriptor.type and _ma_chem_comp_descriptor.value. * This data item is a pointer to _software.pdbx_ordinal in the SOFTWARE category. * @return IntColumn */ public IntColumn getSoftwareId() { return delegate.getColumn("software_id", DelegatingIntColumn::new); } /** * Additional details about the chemical component descriptor. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/MaCoevolutionMsa.java000066400000000000000000000037301476632315300317120ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the MA_COEVOLUTION_MSA category record details about * the coevolution multiple sequence alignments. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class MaCoevolutionMsa extends DelegatingCategory { public MaCoevolutionMsa(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "ordinal_id": return getOrdinalId(); case "msa_id": return getMsaId(); case "seq_id": return getSeqId(); case "sequence": return getSequence(); default: return new DelegatingColumn(column); } } /** * A unique identifier for the category. * @return IntColumn */ public IntColumn getOrdinalId() { return delegate.getColumn("ordinal_id", DelegatingIntColumn::new); } /** * An identifier for the coevolution MSA. * This data item is a pointer to _ma_coevolution_msa_details.msa_id in the * MA_COEVOLUTION_MSA_DETAILS category. * @return IntColumn */ public IntColumn getMsaId() { return delegate.getColumn("msa_id", DelegatingIntColumn::new); } /** * An identifier for the sequence. * This data item is a pointer to _ma_coevolution_seq_db_ref.seq_id in the * MA_COEVOLUTION_SEQ_DB_REF category. * @return IntColumn */ public IntColumn getSeqId() { return delegate.getColumn("seq_id", DelegatingIntColumn::new); } /** * The one letter code of the polymer sequence with gaps as in the alignment. * @return StrColumn */ public StrColumn getSequence() { return delegate.getColumn("sequence", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/MaCoevolutionMsaDetails.java000066400000000000000000000065151476632315300332240ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the MA_COEVOLUTION_MSA_DETAILS category record details about * the coevolution MSA used in the modeling. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class MaCoevolutionMsaDetails extends DelegatingCategory { public MaCoevolutionMsaDetails(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "msa_id": return getMsaId(); case "target_entity_id": return getTargetEntityId(); case "target_sequence": return getTargetSequence(); case "seq_clust_db": return getSeqClustDb(); case "seq_clust_db_other_details": return getSeqClustDbOtherDetails(); case "seq_clust_db_version": return getSeqClustDbVersion(); case "data_id": return getDataId(); case "software_group_id": return getSoftwareGroupId(); default: return new DelegatingColumn(column); } } /** * An identifier for the coevolution MSA. * @return IntColumn */ public IntColumn getMsaId() { return delegate.getColumn("msa_id", DelegatingIntColumn::new); } /** * An identifier for the target entity. * @return StrColumn */ public StrColumn getTargetEntityId() { return delegate.getColumn("target_entity_id", DelegatingStrColumn::new); } /** * The one letter code of the target sequence with gaps as in the alignment. * @return StrColumn */ public StrColumn getTargetSequence() { return delegate.getColumn("target_sequence", DelegatingStrColumn::new); } /** * The sequence cluster database used to obtain the coevolution MSA. * @return StrColumn */ public StrColumn getSeqClustDb() { return delegate.getColumn("seq_clust_db", DelegatingStrColumn::new); } /** * Other details for sequence cluster database used. * @return StrColumn */ public StrColumn getSeqClustDbOtherDetails() { return delegate.getColumn("seq_clust_db_other_details", DelegatingStrColumn::new); } /** * Version of the sequence cluster database. * This might correspond to the release date of the database. * @return StrColumn */ public StrColumn getSeqClustDbVersion() { return delegate.getColumn("seq_clust_db_version", DelegatingStrColumn::new); } /** * The data_id identifier. This data item is a pointer to * _ma_data.id in the MA_DATA category. * @return IntColumn */ public IntColumn getDataId() { return delegate.getColumn("data_id", DelegatingIntColumn::new); } /** * Identifier to the set of software used to obtain the coevolution multiple sequence alignment. * This data item is a pointer to the _ma_software_group.group_id in the * MA_SOFTWARE_GROUP category. * @return IntColumn */ public IntColumn getSoftwareGroupId() { return delegate.getColumn("software_group_id", DelegatingIntColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/MaCoevolutionSeqDbRef.java000066400000000000000000000061701476632315300326260ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the MA_COEVOLUTION_SEQ_DB_REF category record details about * the reference database identifiers for the sequences in the coevolution * multiple sequence alignments. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class MaCoevolutionSeqDbRef extends DelegatingCategory { public MaCoevolutionSeqDbRef(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "seq_id": return getSeqId(); case "db_name": return getDbName(); case "db_code": return getDbCode(); case "db_accession": return getDbAccession(); case "db_isoform": return getDbIsoform(); case "seq_db_align_begin": return getSeqDbAlignBegin(); case "seq_db_align_end": return getSeqDbAlignEnd(); default: return new DelegatingColumn(column); } } /** * An identifier for the sequence. * @return IntColumn */ public IntColumn getSeqId() { return delegate.getColumn("seq_id", DelegatingIntColumn::new); } /** * The name of the database containing reference information about * this sequence. * @return StrColumn */ public StrColumn getDbName() { return delegate.getColumn("db_name", DelegatingStrColumn::new); } /** * The code for this sequence in the named database. * This can include the version number. * @return StrColumn */ public StrColumn getDbCode() { return delegate.getColumn("db_code", DelegatingStrColumn::new); } /** * Accession code assigned by the reference database. * @return StrColumn */ public StrColumn getDbAccession() { return delegate.getColumn("db_accession", DelegatingStrColumn::new); } /** * Database code assigned by the reference database for a sequence isoform. An isoform sequence is an * alternative protein sequence that can be generated from the same gene by a single or by a combination of * biological events such as: alternative promoter usage, alternative splicing, alternative initiation * and ribosomal frameshifting. * @return StrColumn */ public StrColumn getDbIsoform() { return delegate.getColumn("db_isoform", DelegatingStrColumn::new); } /** * Beginning index in the chemical sequence from the * reference database. * @return StrColumn */ public StrColumn getSeqDbAlignBegin() { return delegate.getColumn("seq_db_align_begin", DelegatingStrColumn::new); } /** * Ending index in the chemical sequence from the * reference database. * @return StrColumn */ public StrColumn getSeqDbAlignEnd() { return delegate.getColumn("seq_db_align_end", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/MaData.java000066400000000000000000000034661476632315300276220ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the MA_DATA category capture the different kinds of * data used in the modeling. These can be multiple sequence * alignments, spatial restraints, template structures etc. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class MaData extends DelegatingCategory { public MaData(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "content_type": return getContentType(); case "content_type_other_details": return getContentTypeOtherDetails(); case "name": return getName(); default: return new DelegatingColumn(column); } } /** * A unique identifier for the data. * @return IntColumn */ public IntColumn getId() { return delegate.getColumn("id", DelegatingIntColumn::new); } /** * The type of data held in the dataset. * @return StrColumn */ public StrColumn getContentType() { return delegate.getColumn("content_type", DelegatingStrColumn::new); } /** * Details for other content types. * @return StrColumn */ public StrColumn getContentTypeOtherDetails() { return delegate.getColumn("content_type_other_details", DelegatingStrColumn::new); } /** * An author-given name for the content held in the dataset. * @return StrColumn */ public StrColumn getName() { return delegate.getColumn("name", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/MaDataGroup.java000066400000000000000000000032451476632315300306320ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the MA_DATA_GROUP category describes the * collection of data into groups so that they can be used * efficiently in the MA_PROTOCOL_STEP category. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class MaDataGroup extends DelegatingCategory { public MaDataGroup(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "ordinal_id": return getOrdinalId(); case "group_id": return getGroupId(); case "data_id": return getDataId(); default: return new DelegatingColumn(column); } } /** * A unique identifier for a group of data. * @return IntColumn */ public IntColumn getOrdinalId() { return delegate.getColumn("ordinal_id", DelegatingIntColumn::new); } /** * An identifier for the group entry. * If data does not need to be grouped, then _ma_data_group.group_id * is the same as _ma_data_group.data_id. * @return IntColumn */ public IntColumn getGroupId() { return delegate.getColumn("group_id", DelegatingIntColumn::new); } /** * The identifier for the data. * This data item is a pointer to _ma_data.id * in the MA_DATA category. * @return IntColumn */ public IntColumn getDataId() { return delegate.getColumn("data_id", DelegatingIntColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/MaDataRefDb.java000066400000000000000000000042121476632315300305130ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the MA_DATA_REF_DB category capture the details regarding * reference databases used in the modeling. These include the * sequence databases used for template search, alignments, etc. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class MaDataRefDb extends DelegatingCategory { public MaDataRefDb(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "data_id": return getDataId(); case "name": return getName(); case "location_url": return getLocationUrl(); case "version": return getVersion(); case "release_date": return getReleaseDate(); default: return new DelegatingColumn(column); } } /** * Identifier for the reference database. * This data item is a pointer to _ma_data.id * in the MA_DATA category. * @return IntColumn */ public IntColumn getDataId() { return delegate.getColumn("data_id", DelegatingIntColumn::new); } /** * Name of the reference database. * @return StrColumn */ public StrColumn getName() { return delegate.getColumn("name", DelegatingStrColumn::new); } /** * URL for the reference database. * @return StrColumn */ public StrColumn getLocationUrl() { return delegate.getColumn("location_url", DelegatingStrColumn::new); } /** * Version of the reference database. * @return StrColumn */ public StrColumn getVersion() { return delegate.getColumn("version", DelegatingStrColumn::new); } /** * Release date of the version specified in _ma_data_ref_db.version. * @return StrColumn */ public StrColumn getReleaseDate() { return delegate.getColumn("release_date", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/MaDihedralRestraints.java000066400000000000000000000271051476632315300325400ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the MA_DIHEDRAL_RESTRAINTS category captures the * details of dihedral restraints between atoms. A dihedral is spanned * sequentially from atom one to atom four. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class MaDihedralRestraints extends DelegatingCategory { public MaDihedralRestraints(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "ordinal_id": return getOrdinalId(); case "restraint_id": return getRestraintId(); case "entity_id_1": return getEntityId1(); case "entity_id_2": return getEntityId2(); case "entity_id_3": return getEntityId3(); case "entity_id_4": return getEntityId4(); case "asym_id_1": return getAsymId1(); case "asym_id_2": return getAsymId2(); case "asym_id_3": return getAsymId3(); case "asym_id_4": return getAsymId4(); case "comp_id_1": return getCompId1(); case "comp_id_2": return getCompId2(); case "comp_id_3": return getCompId3(); case "comp_id_4": return getCompId4(); case "seq_id_1": return getSeqId1(); case "seq_id_2": return getSeqId2(); case "seq_id_3": return getSeqId3(); case "seq_id_4": return getSeqId4(); case "atom_id_1": return getAtomId1(); case "atom_id_2": return getAtomId2(); case "atom_id_3": return getAtomId3(); case "atom_id_4": return getAtomId4(); case "uncertainty": return getUncertainty(); case "lower_limit": return getLowerLimit(); case "upper_limit": return getUpperLimit(); case "lower_limit_esd": return getLowerLimitEsd(); case "upper_limit_esd": return getUpperLimitEsd(); case "probability": return getProbability(); case "restraint_type": return getRestraintType(); case "name": return getName(); default: return new DelegatingColumn(column); } } /** * A unique identifier for the dihedral restraint record. * @return IntColumn */ public IntColumn getOrdinalId() { return delegate.getColumn("ordinal_id", DelegatingIntColumn::new); } /** * An identifier pointing to the _ma_restraints.restraint_id in the MA_RESTRAINTS category. * @return IntColumn */ public IntColumn getRestraintId() { return delegate.getColumn("restraint_id", DelegatingIntColumn::new); } /** * The entity identifier for the first partner in the dihedral restraint. * This data item is a pointer to _entity_poly_seq.entity_id in the ENTITY_POLY_SEQ category. * @return StrColumn */ public StrColumn getEntityId1() { return delegate.getColumn("entity_id_1", DelegatingStrColumn::new); } /** * The entity identifier for the second partner in the dihedral restraint. * This data item is a pointer to _entity_poly_seq.entity_id in the ENTITY_POLY_SEQ category. * @return StrColumn */ public StrColumn getEntityId2() { return delegate.getColumn("entity_id_2", DelegatingStrColumn::new); } /** * The entity identifier for the third partner in the dihedral restraint. * This data item is a pointer to _entity_poly_seq.entity_id in the ENTITY_POLY_SEQ category. * @return StrColumn */ public StrColumn getEntityId3() { return delegate.getColumn("entity_id_3", DelegatingStrColumn::new); } /** * The entity identifier for the fourth partner in the dihedral restraint. * This data item is a pointer to _entity_poly_seq.entity_id in the ENTITY_POLY_SEQ category. * @return StrColumn */ public StrColumn getEntityId4() { return delegate.getColumn("entity_id_4", DelegatingStrColumn::new); } /** * An asym/strand identifier for the first partner in the dihedral restraint. * This data item is a pointer to _struct_asym.id in the * STRUCT_ASY category. * @return StrColumn */ public StrColumn getAsymId1() { return delegate.getColumn("asym_id_1", DelegatingStrColumn::new); } /** * An asym/strand identifier for the second partner in the dihedral restraint. * This data item is a pointer to _struct_asym.id in the * STRUCT_ASY category. * @return StrColumn */ public StrColumn getAsymId2() { return delegate.getColumn("asym_id_2", DelegatingStrColumn::new); } /** * An asym/strand identifier for the third partner in the dihedral restraint. * This data item is a pointer to _struct_asym.id in the * STRUCT_ASY category. * @return StrColumn */ public StrColumn getAsymId3() { return delegate.getColumn("asym_id_3", DelegatingStrColumn::new); } /** * An asym/strand identifier for the fourth partner in the dihedral restraint. * This data item is a pointer to _struct_asym.id in the * STRUCT_ASY category. * @return StrColumn */ public StrColumn getAsymId4() { return delegate.getColumn("asym_id_4", DelegatingStrColumn::new); } /** * The component identifier for the first partner in the dihedral restraint. * This data item is a pointer to _entity_poly_seq.mon_id in the ENTITY_POLY_SEQ category. * @return StrColumn */ public StrColumn getCompId1() { return delegate.getColumn("comp_id_1", DelegatingStrColumn::new); } /** * The component identifier for the second partner in the dihedral restraint. * This data item is a pointer to _entity_poly_seq.mon_id in the ENTITY_POLY_SEQ category. * @return StrColumn */ public StrColumn getCompId2() { return delegate.getColumn("comp_id_2", DelegatingStrColumn::new); } /** * The component identifier for the third partner in the dihedral restraint. * This data item is a pointer to _entity_poly_seq.mon_id in the ENTITY_POLY_SEQ category. * @return StrColumn */ public StrColumn getCompId3() { return delegate.getColumn("comp_id_3", DelegatingStrColumn::new); } /** * The component identifier for the fourth partner in the dihedral restraint. * This data item is a pointer to _entity_poly_seq.mon_id in the ENTITY_POLY_SEQ category. * @return StrColumn */ public StrColumn getCompId4() { return delegate.getColumn("comp_id_4", DelegatingStrColumn::new); } /** * The sequence index for the first partner in the dihedral restraint. * This data item is a pointer to _entity_poly_seq.num in the ENTITY_POLY_SEQ category. * @return IntColumn */ public IntColumn getSeqId1() { return delegate.getColumn("seq_id_1", DelegatingIntColumn::new); } /** * The sequence index for the second partner in the dihedral restraint. * This data item is a pointer to _entity_poly_seq.num in the ENTITY_POLY_SEQ category. * @return IntColumn */ public IntColumn getSeqId2() { return delegate.getColumn("seq_id_2", DelegatingIntColumn::new); } /** * The sequence index for the third partner in the dihedral restraint. * This data item is a pointer to _entity_poly_seq.num in the ENTITY_POLY_SEQ category. * @return IntColumn */ public IntColumn getSeqId3() { return delegate.getColumn("seq_id_3", DelegatingIntColumn::new); } /** * The sequence index for the fourth partner in the dihedral restraint. * This data item is a pointer to _entity_poly_seq.num in the ENTITY_POLY_SEQ category. * @return IntColumn */ public IntColumn getSeqId4() { return delegate.getColumn("seq_id_4", DelegatingIntColumn::new); } /** * Atom identifier for the first partner in the dihedral restraint. * This data item is a pointer to _chem_comp_atom.atom_id in the * CHEM_COMP_ATOM category. * @return StrColumn */ public StrColumn getAtomId1() { return delegate.getColumn("atom_id_1", DelegatingStrColumn::new); } /** * Atom identifier for the second partner in the dihedral restraint. * This data item is a pointer to _chem_comp_atom.atom_id in the * CHEM_COMP_ATOM category. * @return StrColumn */ public StrColumn getAtomId2() { return delegate.getColumn("atom_id_2", DelegatingStrColumn::new); } /** * Atom identifier for the third partner in the dihedral restraint. * This data item is a pointer to _chem_comp_atom.atom_id in the * CHEM_COMP_ATOM category. * @return StrColumn */ public StrColumn getAtomId3() { return delegate.getColumn("atom_id_3", DelegatingStrColumn::new); } /** * Atom identifier for the fourth partner in the dihedral restraint. * This data item is a pointer to _chem_comp_atom.atom_id in the * CHEM_COMP_ATOM category. * @return StrColumn */ public StrColumn getAtomId4() { return delegate.getColumn("atom_id_4", DelegatingStrColumn::new); } /** * The uncertainty to the dihedral threshold. * @return FloatColumn */ public FloatColumn getUncertainty() { return delegate.getColumn("uncertainty", DelegatingFloatColumn::new); } /** * The lower limit of the dihedral threshold. * @return FloatColumn */ public FloatColumn getLowerLimit() { return delegate.getColumn("lower_limit", DelegatingFloatColumn::new); } /** * The upper limit of the dihedral threshold. * @return FloatColumn */ public FloatColumn getUpperLimit() { return delegate.getColumn("upper_limit", DelegatingFloatColumn::new); } /** * The estimated standard deviation of the lower limit applied to this dihedral restraint. * @return FloatColumn */ public FloatColumn getLowerLimitEsd() { return delegate.getColumn("lower_limit_esd", DelegatingFloatColumn::new); } /** * The estimated standard deviation of the upper limit applied to this dihedral restraint. * @return FloatColumn */ public FloatColumn getUpperLimitEsd() { return delegate.getColumn("upper_limit_esd", DelegatingFloatColumn::new); } /** * The real number that indicates the probability that the dihedral restraint * is correct. This number should fall between 0.0 and 1.0. * @return FloatColumn */ public FloatColumn getProbability() { return delegate.getColumn("probability", DelegatingFloatColumn::new); } /** * The type of restraint applied. * @return StrColumn */ public StrColumn getRestraintType() { return delegate.getColumn("restraint_type", DelegatingStrColumn::new); } /** * The dihedral angle name, if applicable. * @return StrColumn */ public StrColumn getName() { return delegate.getColumn("name", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/MaDistanceRestraints.java000066400000000000000000000173461476632315300325640ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the MA_DISTANCE_RESTRAINTS category records the * list of distance restraints used in the modeling. * These distances can be atomic or residue-wise distances. * This has been adapted from the widely used CASP RR format * (http://www.predictioncenter.org/casp8/index.cgi?page=format#RR). * These distances may be derived from various coevolution MSA or other * exeperimental or computational methods. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class MaDistanceRestraints extends DelegatingCategory { public MaDistanceRestraints(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "ordinal_id": return getOrdinalId(); case "restraint_id": return getRestraintId(); case "entity_id_1": return getEntityId1(); case "entity_id_2": return getEntityId2(); case "asym_id_1": return getAsymId1(); case "asym_id_2": return getAsymId2(); case "comp_id_1": return getCompId1(); case "comp_id_2": return getCompId2(); case "seq_id_1": return getSeqId1(); case "seq_id_2": return getSeqId2(); case "atom_id_1": return getAtomId1(); case "atom_id_2": return getAtomId2(); case "lower_limit": return getLowerLimit(); case "upper_limit": return getUpperLimit(); case "lower_limit_esd": return getLowerLimitEsd(); case "upper_limit_esd": return getUpperLimitEsd(); case "probability": return getProbability(); case "restraint_type": return getRestraintType(); case "granularity": return getGranularity(); default: return new DelegatingColumn(column); } } /** * A unique identifier for the distance restraint record. * @return IntColumn */ public IntColumn getOrdinalId() { return delegate.getColumn("ordinal_id", DelegatingIntColumn::new); } /** * An identifier pointing to the _ma_restraints.restraint_id in the MA_RESTRAINTS category. * @return IntColumn */ public IntColumn getRestraintId() { return delegate.getColumn("restraint_id", DelegatingIntColumn::new); } /** * The entity identifier for the first partner in the distance restraint. * This data item is a pointer to _entity_poly_seq.entity_id in the ENTITY_POLY_SEQ category. * @return StrColumn */ public StrColumn getEntityId1() { return delegate.getColumn("entity_id_1", DelegatingStrColumn::new); } /** * The entity identifier for the second partner in the distance restraint. * This data item is a pointer to _entity_poly_seq.entity_id in the ENTITY_POLY_SEQ category. * @return StrColumn */ public StrColumn getEntityId2() { return delegate.getColumn("entity_id_2", DelegatingStrColumn::new); } /** * An asym/strand identifier for the first partner in the distance restraint. * This data item is a pointer to _struct_asym.id in the * STRUCT_ASY category. * @return StrColumn */ public StrColumn getAsymId1() { return delegate.getColumn("asym_id_1", DelegatingStrColumn::new); } /** * An asym/strand identifier for the second partner in the distance restraint. * This data item is a pointer to _struct_asym.id in the * STRUCT_ASY category. * @return StrColumn */ public StrColumn getAsymId2() { return delegate.getColumn("asym_id_2", DelegatingStrColumn::new); } /** * The component identifier for the first partner in the distance restraint. * This data item is a pointer to _entity_poly_seq.mon_id in the ENTITY_POLY_SEQ category. * @return StrColumn */ public StrColumn getCompId1() { return delegate.getColumn("comp_id_1", DelegatingStrColumn::new); } /** * The component identifier for the second partner in the distance restraint. * This data item is a pointer to _entity_poly_seq.mon_id in the ENTITY_POLY_SEQ category. * @return StrColumn */ public StrColumn getCompId2() { return delegate.getColumn("comp_id_2", DelegatingStrColumn::new); } /** * The sequence index for the first partner in the distance restraint. * This data item is a pointer to _entity_poly_seq.num in the ENTITY_POLY_SEQ category. * @return IntColumn */ public IntColumn getSeqId1() { return delegate.getColumn("seq_id_1", DelegatingIntColumn::new); } /** * The sequence index for the second partner in the distance restraint. * This data item is a pointer to _entity_poly_seq.num in the ENTITY_POLY_SEQ category. * @return IntColumn */ public IntColumn getSeqId2() { return delegate.getColumn("seq_id_2", DelegatingIntColumn::new); } /** * A atom identifier for the first partner in the distance restraint. * This data item is a pointer to _chem_comp_atom.atom_id in the * CHEM_COMP_ATOM category. * @return StrColumn */ public StrColumn getAtomId1() { return delegate.getColumn("atom_id_1", DelegatingStrColumn::new); } /** * A atom identifier for the second partner in the distance restraint. * This data item is a pointer to _chem_comp_atom.atom_id in the * CHEM_COMP_ATOM category. * @return StrColumn */ public StrColumn getAtomId2() { return delegate.getColumn("atom_id_2", DelegatingStrColumn::new); } /** * The lower limit of the distance threshold. * @return FloatColumn */ public FloatColumn getLowerLimit() { return delegate.getColumn("lower_limit", DelegatingFloatColumn::new); } /** * The upper limit of the distance threshold. * @return FloatColumn */ public FloatColumn getUpperLimit() { return delegate.getColumn("upper_limit", DelegatingFloatColumn::new); } /** * The estimated standard deviation of the lower limit distance threshold applied to this distance restraint. * @return FloatColumn */ public FloatColumn getLowerLimitEsd() { return delegate.getColumn("lower_limit_esd", DelegatingFloatColumn::new); } /** * The estimated standard deviation of the upper limit distance threshold applied to this distance restraint. * @return FloatColumn */ public FloatColumn getUpperLimitEsd() { return delegate.getColumn("upper_limit_esd", DelegatingFloatColumn::new); } /** * The real number that indicates the probability that the distance restraint * is correct. This number should fall between 0.0 and 1.0. * @return FloatColumn */ public FloatColumn getProbability() { return delegate.getColumn("probability", DelegatingFloatColumn::new); } /** * The type of distance restraint applied. * @return StrColumn */ public StrColumn getRestraintType() { return delegate.getColumn("restraint_type", DelegatingStrColumn::new); } /** * The granularity of the predicted contact as applied to the model. * @return StrColumn */ public StrColumn getGranularity() { return delegate.getColumn("granularity", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/MaEntityInstanceFeature.java000066400000000000000000000033641476632315300332230ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the MA_ENTITY_INSTANCE_FEATURE category provides the definitions * required to select an entity instance (asym_id) feature. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class MaEntityInstanceFeature extends DelegatingCategory { public MaEntityInstanceFeature(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "ordinal_id": return getOrdinalId(); case "feature_id": return getFeatureId(); case "label_asym_id": return getLabelAsymId(); default: return new DelegatingColumn(column); } } /** * A unique identifier for the category. * @return IntColumn */ public IntColumn getOrdinalId() { return delegate.getColumn("ordinal_id", DelegatingIntColumn::new); } /** * An identifier for the selected entity instance feature. * This data item is a pointer to _ma_feature_list.feature_id in the * MA_FEATURE_LIST category. * @return IntColumn */ public IntColumn getFeatureId() { return delegate.getColumn("feature_id", DelegatingIntColumn::new); } /** * An asym/strand identifier of the entity instance feature. * This data item is a pointer to _atom_site.label_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getLabelAsymId() { return delegate.getColumn("label_asym_id", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/MaEntryAssociatedFiles.java000066400000000000000000000063231476632315300330300ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the MA_ENTRY_ASSOCIATED_FILES category record the * details of additional files associated with the entry. These may * be multiple sequence alignment files, restraint data files, files * containing quality assessment scores, or validation reports. The * files may be listed separately or as an archive file (zip/gzip). */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class MaEntryAssociatedFiles extends DelegatingCategory { public MaEntryAssociatedFiles(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "entry_id": return getEntryId(); case "file_type": return getFileType(); case "file_url": return getFileUrl(); case "file_format": return getFileFormat(); case "details": return getDetails(); case "file_content": return getFileContent(); case "data_id": return getDataId(); default: return new DelegatingColumn(column); } } /** * An identifier for the associated file. * @return IntColumn */ public IntColumn getId() { return delegate.getColumn("id", DelegatingIntColumn::new); } /** * An identifier for the entry. * This data item is a pointer to _entry.id * in the ENTRY category. * @return StrColumn */ public StrColumn getEntryId() { return delegate.getColumn("entry_id", DelegatingStrColumn::new); } /** * Type of file. * @return StrColumn */ public StrColumn getFileType() { return delegate.getColumn("file_type", DelegatingStrColumn::new); } /** * URL for the file. * @return StrColumn */ public StrColumn getFileUrl() { return delegate.getColumn("file_url", DelegatingStrColumn::new); } /** * The format of the file. * @return StrColumn */ public StrColumn getFileFormat() { return delegate.getColumn("file_format", DelegatingStrColumn::new); } /** * Additional details about the file. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } /** * Content of the file. * Note: The option "local pairwise QA scores" is deprecated in favor of * "QA metrics" with dictionary version 1.4.7. * @return StrColumn */ public StrColumn getFileContent() { return delegate.getColumn("file_content", DelegatingStrColumn::new); } /** * The data_id identifier corresponding to the entry associated file, if available. * This data item is a pointer to _ma_data.id in the MA_DATA category. * @return IntColumn */ public IntColumn getDataId() { return delegate.getColumn("data_id", DelegatingIntColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/MaFeatureList.java000066400000000000000000000033741476632315300311760ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * MA_FEATURE_LIST is the high level category that provides definitions * to select atoms, polymeric residues, and entity instances (asym_ids) * from all types of entities. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class MaFeatureList extends DelegatingCategory { public MaFeatureList(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "feature_id": return getFeatureId(); case "feature_type": return getFeatureType(); case "entity_type": return getEntityType(); case "details": return getDetails(); default: return new DelegatingColumn(column); } } /** * A unique identifier for the feature. * @return IntColumn */ public IntColumn getFeatureId() { return delegate.getColumn("feature_id", DelegatingIntColumn::new); } /** * The type of feature. * @return StrColumn */ public StrColumn getFeatureType() { return delegate.getColumn("feature_type", DelegatingStrColumn::new); } /** * The type of entity. * @return StrColumn */ public StrColumn getEntityType() { return delegate.getColumn("entity_type", DelegatingStrColumn::new); } /** * Additional details regarding the feature. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/MaModelGroup.java000066400000000000000000000041521476632315300310170ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * MA_MODEL_GROUP category defines collections or groups of * structure models. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class MaModelGroup extends DelegatingCategory { public MaModelGroup(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "name": return getName(); case "details": return getDetails(); default: return new DelegatingColumn(column); } } /** * A unique identifier for a collection or group of structural models. * This data item can be used to group models into structural clusters * or using other criteria. * A cluster of models and its representative can either be grouped together * or can be separate groups. The choice between the two options should be * decided based on how the modeling was carried out and how the representative * was chosen. If the representative is a member of the ensemble * (i.e., best scoring model), then it is recommended that the * representative and the ensemble belong to the same model group. If the * representative is calculated from the ensemble (i.e., centroid), then it is * recommended that the representative be separated into a different group. * @return IntColumn */ public IntColumn getId() { return delegate.getColumn("id", DelegatingIntColumn::new); } /** * A name for the collection of models. * @return StrColumn */ public StrColumn getName() { return delegate.getColumn("name", DelegatingStrColumn::new); } /** * Additional details about the collection of models. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/MaModelGroupLink.java000066400000000000000000000025771476632315300316460ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * MA_MODEL_GROUP_LINK category provides the list of structure models present in * a particular structure model group. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class MaModelGroupLink extends DelegatingCategory { public MaModelGroupLink(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "model_id": return getModelId(); case "group_id": return getGroupId(); default: return new DelegatingColumn(column); } } /** * An identifier for the structure model. * This data item is a pointer to _ma_model_list.ordinal_id in the * MA_MODEL_LIST category. * @return IntColumn */ public IntColumn getModelId() { return delegate.getColumn("model_id", DelegatingIntColumn::new); } /** * An identifier for the structure model group. * This data item is a pointer to _ma_model_group.id in the * MA_MODEL_GROUP category. * @return IntColumn */ public IntColumn getGroupId() { return delegate.getColumn("group_id", DelegatingIntColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/MaModelList.java000066400000000000000000000071501476632315300306370ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the MA_MODEL_LIST category record the * details of the models being deposited. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class MaModelList extends DelegatingCategory { public MaModelList(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "ordinal_id": return getOrdinalId(); case "model_id": return getModelId(); case "model_group_id": return getModelGroupId(); case "model_name": return getModelName(); case "model_group_name": return getModelGroupName(); case "assembly_id": return getAssemblyId(); case "model_type": return getModelType(); case "model_type_other_details": return getModelTypeOtherDetails(); case "data_id": return getDataId(); default: return new DelegatingColumn(column); } } /** * A unique identifier for the structural model being deposited. * @return IntColumn */ public IntColumn getOrdinalId() { return delegate.getColumn("ordinal_id", DelegatingIntColumn::new); } /** * A unique identifier for the structural model being deposited. * This data item was practically a duplicate of _ma_model_list.ordinal_id * and has been deprecated with dictionary version 1.4.7. * @return IntColumn */ public IntColumn getModelId() { return delegate.getColumn("model_id", DelegatingIntColumn::new); } /** * An identifier to group structural models into collections or sets. * This data item has been deprecated with dictionary version 1.4.7. * See ma_model_group category. * @return IntColumn */ public IntColumn getModelGroupId() { return delegate.getColumn("model_group_id", DelegatingIntColumn::new); } /** * A decsriptive name for the model. * @return StrColumn */ public StrColumn getModelName() { return delegate.getColumn("model_name", DelegatingStrColumn::new); } /** * A decsriptive name for the model group. * This data item has been deprecated with dictionary version 1.4.7. * See ma_model_group category. * @return StrColumn */ public StrColumn getModelGroupName() { return delegate.getColumn("model_group_name", DelegatingStrColumn::new); } /** * An identifier to the structural assembly corresponding to the model. * @return IntColumn */ public IntColumn getAssemblyId() { return delegate.getColumn("assembly_id", DelegatingIntColumn::new); } /** * The type of model. * @return StrColumn */ public StrColumn getModelType() { return delegate.getColumn("model_type", DelegatingStrColumn::new); } /** * Details for other model types. * @return StrColumn */ public StrColumn getModelTypeOtherDetails() { return delegate.getColumn("model_type_other_details", DelegatingStrColumn::new); } /** * The data_id identifier. This data item is a pointer to * _ma_data.id in the MA_DATA category. * @return IntColumn */ public IntColumn getDataId() { return delegate.getColumn("data_id", DelegatingIntColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/MaModelRepresentative.java000066400000000000000000000043171476632315300327260ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the MA_MODEL_REPRESENTATIVE category record the * details of the representative structure model when multiple models are submitted. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class MaModelRepresentative extends DelegatingCategory { public MaModelRepresentative(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "model_group_id": return getModelGroupId(); case "model_id": return getModelId(); case "selection_criteria": return getSelectionCriteria(); default: return new DelegatingColumn(column); } } /** * A unique identifier for the representative model in a model group. * @return IntColumn */ public IntColumn getId() { return delegate.getColumn("id", DelegatingIntColumn::new); } /** * The model group identifier corresponding to the representative model. * This data item is a pointer to _ma_model_group.id in the * MA_MODEL_GROUP category. * @return IntColumn */ public IntColumn getModelGroupId() { return delegate.getColumn("model_group_id", DelegatingIntColumn::new); } /** * The model identifier corresponding to the representative model. * This data item is a pointer to _ma_model_list.ordinal_id in the * MA_MODEL_LIST category. * @return IntColumn */ public IntColumn getModelId() { return delegate.getColumn("model_id", DelegatingIntColumn::new); } /** * The selection criteria based on which the representative is chosen. * Details about the selection procedure should be described in the * "model selection" step in ma_protocol_step. * @return StrColumn */ public StrColumn getSelectionCriteria() { return delegate.getColumn("selection_criteria", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/MaPolyResidueFeature.java000066400000000000000000000047331476632315300325270ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the MA_POLY_RESIDUE_FEATURE category provides the definitions * required to select specific polymer residues. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class MaPolyResidueFeature extends DelegatingCategory { public MaPolyResidueFeature(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "ordinal_id": return getOrdinalId(); case "feature_id": return getFeatureId(); case "label_asym_id": return getLabelAsymId(); case "label_comp_id": return getLabelCompId(); case "label_seq_id": return getLabelSeqId(); default: return new DelegatingColumn(column); } } /** * A unique identifier for the category. * @return IntColumn */ public IntColumn getOrdinalId() { return delegate.getColumn("ordinal_id", DelegatingIntColumn::new); } /** * An identifier for the selected residue feature. * This data item is a pointer to _ma_feature_list.feature_id in the * MA_FEATURE_LIST category. * @return IntColumn */ public IntColumn getFeatureId() { return delegate.getColumn("feature_id", DelegatingIntColumn::new); } /** * An asym/strand identifier for the residue feature. * This data item is a pointer to _atom_site.label_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getLabelAsymId() { return delegate.getColumn("label_asym_id", DelegatingStrColumn::new); } /** * The component identifier for the residue feature. * This data item is a pointer to _atom_site.label_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getLabelCompId() { return delegate.getColumn("label_comp_id", DelegatingStrColumn::new); } /** * The sequence index of the residue feature. * This data item is a pointer to _atom_site.label_seq_id in the * ATOM_SITE category. * @return IntColumn */ public IntColumn getLabelSeqId() { return delegate.getColumn("label_seq_id", DelegatingIntColumn::new); } }MaPolyTemplateLibraryComponents.java000066400000000000000000000034471476632315300347030ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mmpackage org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the MA_POLY_TEMPLATE_LIBRARY_COMPONENTS category record details about * the components in a template library. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class MaPolyTemplateLibraryComponents extends DelegatingCategory { public MaPolyTemplateLibraryComponents(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "ordinal_id": return getOrdinalId(); case "template_id": return getTemplateId(); case "library_id": return getLibraryId(); default: return new DelegatingColumn(column); } } /** * A unique identifier for the category. * @return IntColumn */ public IntColumn getOrdinalId() { return delegate.getColumn("ordinal_id", DelegatingIntColumn::new); } /** * An identifier for the template in the template library. * This data item is a pointer to _ma_poly_template_library_list.template_id * in the MA_POLY_TEMPLATE_LIBRARY_LIST category. * @return IntColumn */ public IntColumn getTemplateId() { return delegate.getColumn("template_id", DelegatingIntColumn::new); } /** * The identifier for the template library. * This data item is a pointer to _ma_poly_template_library_details.library_id in the * MA_POLY_TEMPLATE_LIBRARY_DETAILS category. * @return IntColumn */ public IntColumn getLibraryId() { return delegate.getColumn("library_id", DelegatingIntColumn::new); } }MaPolyTemplateLibraryDetails.java000066400000000000000000000056611476632315300341430ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mmpackage org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the MA_POLY_TEMPLATE_LIBRARY_DETAILS category record details * about the polymeric template libraries used in the modeling. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class MaPolyTemplateLibraryDetails extends DelegatingCategory { public MaPolyTemplateLibraryDetails(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "library_id": return getLibraryId(); case "target_entity_id": return getTargetEntityId(); case "customized_fragment_library_flag": return getCustomizedFragmentLibraryFlag(); case "data_id": return getDataId(); case "software_group_id": return getSoftwareGroupId(); case "description": return getDescription(); default: return new DelegatingColumn(column); } } /** * A unique identifier for the template library. * @return IntColumn */ public IntColumn getLibraryId() { return delegate.getColumn("library_id", DelegatingIntColumn::new); } /** * A unique identifier for the target entity for which the * template library is used. * This data item is a pointer to _ma_target_entity.entity_id * in the MA_TARGET_ENTITY category. * @return StrColumn */ public StrColumn getTargetEntityId() { return delegate.getColumn("target_entity_id", DelegatingStrColumn::new); } /** * A flag that indicates whether the template library is used as a * customized fragment library in a fragment assembly modeling method. * @return StrColumn */ public StrColumn getCustomizedFragmentLibraryFlag() { return delegate.getColumn("customized_fragment_library_flag", DelegatingStrColumn::new); } /** * The data_id identifier for the template library. This data item is a pointer to * _ma_data.id in the MA_DATA category. * @return IntColumn */ public IntColumn getDataId() { return delegate.getColumn("data_id", DelegatingIntColumn::new); } /** * The identifier to the set of software used to build the template library. * This data item is a pointer to the _ma_software_group.group_id in the * MA_SOFTWARE_GROUP category. * @return IntColumn */ public IntColumn getSoftwareGroupId() { return delegate.getColumn("software_group_id", DelegatingIntColumn::new); } /** * Description of the template library. * @return StrColumn */ public StrColumn getDescription() { return delegate.getColumn("description", DelegatingStrColumn::new); } }MaPolyTemplateLibraryList.java000066400000000000000000000070011476632315300334570ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mmpackage org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the MA_POLY_TEMPLATE_LIBRARY_LIST category carries the list of * templates used to build a template library. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class MaPolyTemplateLibraryList extends DelegatingCategory { public MaPolyTemplateLibraryList(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "template_id": return getTemplateId(); case "db_name": return getDbName(); case "db_accession_code": return getDbAccessionCode(); case "asym_id": return getAsymId(); case "model_num": return getModelNum(); case "residue_number_begin": return getResidueNumberBegin(); case "residue_number_end": return getResidueNumberEnd(); case "residue_name_begin": return getResidueNameBegin(); case "residue_name_end": return getResidueNameEnd(); default: return new DelegatingColumn(column); } } /** * A unique identifier for the template. * @return IntColumn */ public IntColumn getTemplateId() { return delegate.getColumn("template_id", DelegatingIntColumn::new); } /** * The name of the reference database. * @return StrColumn */ public StrColumn getDbName() { return delegate.getColumn("db_name", DelegatingStrColumn::new); } /** * The accession code corresponding to the reference database entry. * @return StrColumn */ public StrColumn getDbAccessionCode() { return delegate.getColumn("db_accession_code", DelegatingStrColumn::new); } /** * The asym id of the template used in the template library. * @return StrColumn */ public StrColumn getAsymId() { return delegate.getColumn("asym_id", DelegatingStrColumn::new); } /** * The model number of the template used in the template library. * @return StrColumn */ public StrColumn getModelNum() { return delegate.getColumn("model_num", DelegatingStrColumn::new); } /** * The leading residue index for the template segment used in the template library. * @return IntColumn */ public IntColumn getResidueNumberBegin() { return delegate.getColumn("residue_number_begin", DelegatingIntColumn::new); } /** * The trailing residue index for the template segment used in the template library. * @return IntColumn */ public IntColumn getResidueNumberEnd() { return delegate.getColumn("residue_number_end", DelegatingIntColumn::new); } /** * The leading residue name (3-letter code) for the template segment * used in the template library. * @return StrColumn */ public StrColumn getResidueNameBegin() { return delegate.getColumn("residue_name_begin", DelegatingStrColumn::new); } /** * The trailing residue name (3-letter code) for the template segment * used in the template library. * @return StrColumn */ public StrColumn getResidueNameEnd() { return delegate.getColumn("residue_name_end", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/MaProtocolStep.java000066400000000000000000000070341476632315300314010ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the MA_PROTOCOL_STEP category captures the * details of the modeling protocol and individial steps * within each protocol. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class MaProtocolStep extends DelegatingCategory { public MaProtocolStep(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "ordinal_id": return getOrdinalId(); case "protocol_id": return getProtocolId(); case "step_id": return getStepId(); case "method_type": return getMethodType(); case "details": return getDetails(); case "step_name": return getStepName(); case "software_group_id": return getSoftwareGroupId(); case "input_data_group_id": return getInputDataGroupId(); case "output_data_group_id": return getOutputDataGroupId(); default: return new DelegatingColumn(column); } } /** * This is a counter keeping track of the protocol steps. * @return IntColumn */ public IntColumn getOrdinalId() { return delegate.getColumn("ordinal_id", DelegatingIntColumn::new); } /** * Unique identifier for the protocol. * @return IntColumn */ public IntColumn getProtocolId() { return delegate.getColumn("protocol_id", DelegatingIntColumn::new); } /** * Unique identifier for the protocol step. * @return IntColumn */ public IntColumn getStepId() { return delegate.getColumn("step_id", DelegatingIntColumn::new); } /** * The method type that was applied in this protocol step. * @return StrColumn */ public StrColumn getMethodType() { return delegate.getColumn("method_type", DelegatingStrColumn::new); } /** * Details of the protocol step. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } /** * A name for the protocol step. * @return StrColumn */ public StrColumn getStepName() { return delegate.getColumn("step_name", DelegatingStrColumn::new); } /** * Identifier to the set of software used when applying the protocol step. * This data item is a pointer to the _ma_software_group.group_id in the * MA_SOFTWARE_GROUP category. * @return IntColumn */ public IntColumn getSoftwareGroupId() { return delegate.getColumn("software_group_id", DelegatingIntColumn::new); } /** * Identifier to the input data group id. * This data item is a pointer to _ma_data_group.group_id in the * MA_DATA_GROUP category. * @return IntColumn */ public IntColumn getInputDataGroupId() { return delegate.getColumn("input_data_group_id", DelegatingIntColumn::new); } /** * Identifier to the output data group_id. * This data item is a pointer to _ma_data_group.group_id in the * MA_DATA_GROUP category. * @return IntColumn */ public IntColumn getOutputDataGroupId() { return delegate.getColumn("output_data_group_id", DelegatingIntColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/MaQaMetric.java000066400000000000000000000051211476632315300304440ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the MA_QA_METRIC category record the * details of the metrics use to assess model quality. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class MaQaMetric extends DelegatingCategory { public MaQaMetric(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "name": return getName(); case "description": return getDescription(); case "type": return getType(); case "type_other_details": return getTypeOtherDetails(); case "mode": return getMode(); case "software_group_id": return getSoftwareGroupId(); default: return new DelegatingColumn(column); } } /** * An identifier for the QA metric. * @return IntColumn */ public IntColumn getId() { return delegate.getColumn("id", DelegatingIntColumn::new); } /** * Name of the QA metric. * @return StrColumn */ public StrColumn getName() { return delegate.getColumn("name", DelegatingStrColumn::new); } /** * Description of the QA metric. * @return StrColumn */ public StrColumn getDescription() { return delegate.getColumn("description", DelegatingStrColumn::new); } /** * The type of QA metric. * @return StrColumn */ public StrColumn getType() { return delegate.getColumn("type", DelegatingStrColumn::new); } /** * Details for other type of QA metric. * @return StrColumn */ public StrColumn getTypeOtherDetails() { return delegate.getColumn("type_other_details", DelegatingStrColumn::new); } /** * The mode of calculation of the QA metric. * @return StrColumn */ public StrColumn getMode() { return delegate.getColumn("mode", DelegatingStrColumn::new); } /** * Identifier to the set of software used to calculate the QA metric. * This data item is a pointer to the _ma_software_group.group_id in the * MA_SOFTWARE_GROUP category. * @return IntColumn */ public IntColumn getSoftwareGroupId() { return delegate.getColumn("software_group_id", DelegatingIntColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/MaQaMetricFeature.java000066400000000000000000000051341476632315300317640ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the MA_QA_METRIC_FEATURE category captures the * QA metrics calculated per feature as defined in ma_feature_list. * Data in this category can be extracted into a separate file which * is linked to the main file using the categories * ma_associated_archive_file_details or ma_entry_associated_files * with file_content set to "QA metrics". */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class MaQaMetricFeature extends DelegatingCategory { public MaQaMetricFeature(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "ordinal_id": return getOrdinalId(); case "model_id": return getModelId(); case "feature_id": return getFeatureId(); case "metric_id": return getMetricId(); case "metric_value": return getMetricValue(); default: return new DelegatingColumn(column); } } /** * A unique identifier for the category. * @return IntColumn */ public IntColumn getOrdinalId() { return delegate.getColumn("ordinal_id", DelegatingIntColumn::new); } /** * The identifier for the structural model, for which feature-based QA metric is provided. * This data item is a pointer to _ma_model_list.ordinal_id * in the MA_MODEL_LIST category. * @return IntColumn */ public IntColumn getModelId() { return delegate.getColumn("model_id", DelegatingIntColumn::new); } /** * The identifier for the feature for which QA metric is provided. * This data item is a pointer to _ma_feature_list.feature_id * in the MA_FEATURE_LIST category. * @return IntColumn */ public IntColumn getFeatureId() { return delegate.getColumn("feature_id", DelegatingIntColumn::new); } /** * The identifier for the QA metric. * This data item is a pointer to _ma_qa_metric.id in the * MA_QA_METRIC category. * @return IntColumn */ public IntColumn getMetricId() { return delegate.getColumn("metric_id", DelegatingIntColumn::new); } /** * The value of the QA metric. * @return FloatColumn */ public FloatColumn getMetricValue() { return delegate.getColumn("metric_value", DelegatingFloatColumn::new); } }MaQaMetricFeaturePairwise.java000066400000000000000000000067251476632315300334200ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mmpackage org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the MA_QA_METRIC_FEATURE_PAIRWISE category captures the * QA metrics calculated per pair of features as defined in ma_feature_list. * In cases where the metric is symmetric, it is enough to store just one value per pair. * For asymmetric metrics, the order of features is expected to be meaningful * (e.g. PAE where PAE_ij is defined by aligning token i (feature_id_1) and measuring * the error on token j (feature_id_2)). * It is valid to only provide values for a subset of feature pairs. * Data in this category is expected to be very large and can be extracted into a * separate file which is linked to the main file using the categories * ma_associated_archive_file_details or ma_entry_associated_files with file_content * set to "QA metrics". */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class MaQaMetricFeaturePairwise extends DelegatingCategory { public MaQaMetricFeaturePairwise(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "ordinal_id": return getOrdinalId(); case "model_id": return getModelId(); case "feature_id_1": return getFeatureId1(); case "feature_id_2": return getFeatureId2(); case "metric_id": return getMetricId(); case "metric_value": return getMetricValue(); default: return new DelegatingColumn(column); } } /** * A unique identifier for the category. * @return IntColumn */ public IntColumn getOrdinalId() { return delegate.getColumn("ordinal_id", DelegatingIntColumn::new); } /** * The identifier for the structural model for which feature-based QA metric is provided. * This data item is a pointer to _ma_model_list.ordinal_id * in the MA_MODEL_LIST category. * @return IntColumn */ public IntColumn getModelId() { return delegate.getColumn("model_id", DelegatingIntColumn::new); } /** * The identifier for the first feature in the pair, for which QA metric is provided. * This data item is a pointer to _ma_feature_list.feature_id in the MA_FEATURE_LIST * category. * @return IntColumn */ public IntColumn getFeatureId1() { return delegate.getColumn("feature_id_1", DelegatingIntColumn::new); } /** * The identifier for the second feature in the pair, for which QA metric is provided. * This data item is a pointer to _ma_feature_list.feature_id in the MA_FEATURE_LIST * category. * @return IntColumn */ public IntColumn getFeatureId2() { return delegate.getColumn("feature_id_2", DelegatingIntColumn::new); } /** * The identifier for the QA metric. * This data item is a pointer to _ma_qa_metric.id in the * MA_QA_METRIC category. * @return IntColumn */ public IntColumn getMetricId() { return delegate.getColumn("metric_id", DelegatingIntColumn::new); } /** * The value of the QA metric. * @return FloatColumn */ public FloatColumn getMetricValue() { return delegate.getColumn("metric_value", DelegatingFloatColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/MaQaMetricGlobal.java000066400000000000000000000037341476632315300315750ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the MA_QA_METRIC_GLOBAL category captures the * details of the global QA metrics, calculated at the model-level. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class MaQaMetricGlobal extends DelegatingCategory { public MaQaMetricGlobal(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "ordinal_id": return getOrdinalId(); case "model_id": return getModelId(); case "metric_id": return getMetricId(); case "metric_value": return getMetricValue(); default: return new DelegatingColumn(column); } } /** * A unique identifier for the category. * @return IntColumn */ public IntColumn getOrdinalId() { return delegate.getColumn("ordinal_id", DelegatingIntColumn::new); } /** * The identifier for the structural model, for which global QA metric is provided. * This data item is a pointer to _ma_model_list.ordinal_id * in the MA_MODEL_LIST category. * @return IntColumn */ public IntColumn getModelId() { return delegate.getColumn("model_id", DelegatingIntColumn::new); } /** * The identifier for the QA metric. * This data item is a pointer to _ma_qa_metric.id in the * MA_QA_METRIC category. * @return IntColumn */ public IntColumn getMetricId() { return delegate.getColumn("metric_id", DelegatingIntColumn::new); } /** * The value of the global QA metric. * @return FloatColumn */ public FloatColumn getMetricValue() { return delegate.getColumn("metric_value", DelegatingFloatColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/MaQaMetricLocal.java000066400000000000000000000070441476632315300314250ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the MA_QA_METRIC_LOCAL category captures the * details of the local QA metrics, calculated at the residue-level. * Data in this category can be extracted into a separate file which * is linked to the main file using the categories * ma_associated_archive_file_details or ma_entry_associated_files * with file_content set to "QA metrics". */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class MaQaMetricLocal extends DelegatingCategory { public MaQaMetricLocal(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "ordinal_id": return getOrdinalId(); case "model_id": return getModelId(); case "label_asym_id": return getLabelAsymId(); case "label_seq_id": return getLabelSeqId(); case "label_comp_id": return getLabelCompId(); case "metric_id": return getMetricId(); case "metric_value": return getMetricValue(); default: return new DelegatingColumn(column); } } /** * A unique identifier for the category. * @return IntColumn */ public IntColumn getOrdinalId() { return delegate.getColumn("ordinal_id", DelegatingIntColumn::new); } /** * The identifier for the structural model, for which local QA metric is provided. * This data item is a pointer to _ma_model_list.ordinal_id * in the MA_MODEL_LIST category. * @return IntColumn */ public IntColumn getModelId() { return delegate.getColumn("model_id", DelegatingIntColumn::new); } /** * The identifier for the asym id of the residue in the * structural model, for which local QA metric is provided. * This data item is a pointer to _atom_site.label_asym_id * in the ATOM_SITE category. * @return StrColumn */ public StrColumn getLabelAsymId() { return delegate.getColumn("label_asym_id", DelegatingStrColumn::new); } /** * The identifier for the sequence index of the residue * in the structural model, for which local QA metric is provided. * This data item is a pointer to _atom_site.label_seq_id * in the ATOM_SITE category. * @return IntColumn */ public IntColumn getLabelSeqId() { return delegate.getColumn("label_seq_id", DelegatingIntColumn::new); } /** * The component identifier for the residue in the * structural model, for which local QA metric is provided. * This data item is a pointer to _atom_site.label_comp_id * in the ATOM_SITE category. * @return StrColumn */ public StrColumn getLabelCompId() { return delegate.getColumn("label_comp_id", DelegatingStrColumn::new); } /** * The identifier for the QA metric. * This data item is a pointer to _ma_qa_metric.id in the * MA_QA_METRIC category. * @return IntColumn */ public IntColumn getMetricId() { return delegate.getColumn("metric_id", DelegatingIntColumn::new); } /** * The value of the local QA metric. * @return FloatColumn */ public FloatColumn getMetricValue() { return delegate.getColumn("metric_value", DelegatingFloatColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/MaQaMetricLocalPairwise.java000066400000000000000000000125231476632315300331270ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the MA_QA_METRIC_LOCAL_PAIRWISE category captures the * details of the local QA metrics, calculated at the pairwise residue level. * In cases where the metric is symmetric, it is enough to store just one value per pair. * For asymmetric metrics, the order of residues is expected to be meaningful * (e.g. PAE where PAE_ij is defined by aligning residue i (label_*_1) and measuring * the error on residue j (label_*_2)). * In all cases, it is perfectly valid to only provide values for a subset of residue pairs. * Data in this category is expected to be very large and can be extracted into a * separate file which is linked to the main file using the categories * ma_associated_archive_file_details or ma_entry_associated_files with file_content * set to "QA metrics". */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class MaQaMetricLocalPairwise extends DelegatingCategory { public MaQaMetricLocalPairwise(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "ordinal_id": return getOrdinalId(); case "model_id": return getModelId(); case "label_asym_id_1": return getLabelAsymId1(); case "label_seq_id_1": return getLabelSeqId1(); case "label_comp_id_1": return getLabelCompId1(); case "label_asym_id_2": return getLabelAsymId2(); case "label_seq_id_2": return getLabelSeqId2(); case "label_comp_id_2": return getLabelCompId2(); case "metric_id": return getMetricId(); case "metric_value": return getMetricValue(); default: return new DelegatingColumn(column); } } /** * A unique identifier for the category. * @return IntColumn */ public IntColumn getOrdinalId() { return delegate.getColumn("ordinal_id", DelegatingIntColumn::new); } /** * The identifier for the structural model, for which local QA metric is provided. * This data item is a pointer to _ma_model_list.ordinal_id * in the MA_MODEL_LIST category. * @return IntColumn */ public IntColumn getModelId() { return delegate.getColumn("model_id", DelegatingIntColumn::new); } /** * The identifier for the asym id of the first residue in the * pair, for which local QA metric is provided. * This data item is a pointer to _atom_site.label_asym_id * in the ATOM_SITE category. * @return StrColumn */ public StrColumn getLabelAsymId1() { return delegate.getColumn("label_asym_id_1", DelegatingStrColumn::new); } /** * The identifier for the sequence index of the first residue * in the pair, for which local QA metric is provided. * This data item is a pointer to _atom_site.label_seq_id * in the ATOM_SITE category. * @return IntColumn */ public IntColumn getLabelSeqId1() { return delegate.getColumn("label_seq_id_1", DelegatingIntColumn::new); } /** * The component identifier for the first residue in the * pair, for which local QA metric is provided. * This data item is a pointer to _atom_site.label_comp_id * in the ATOM_SITE category. * @return StrColumn */ public StrColumn getLabelCompId1() { return delegate.getColumn("label_comp_id_1", DelegatingStrColumn::new); } /** * The identifier for the asym id of the second residue in the * pair, for which local QA metric is provided. * This data item is a pointer to _atom_site.label_asym_id * in the ATOM_SITE category. * @return StrColumn */ public StrColumn getLabelAsymId2() { return delegate.getColumn("label_asym_id_2", DelegatingStrColumn::new); } /** * The identifier for the sequence index of the second residue * in the pair, for which local QA metric is provided. * This data item is a pointer to _atom_site.label_seq_id * in the ATOM_SITE category. * @return IntColumn */ public IntColumn getLabelSeqId2() { return delegate.getColumn("label_seq_id_2", DelegatingIntColumn::new); } /** * The component identifier for the second residue in the * pair, for which local QA metric is provided. * This data item is a pointer to _atom_site.label_comp_id * in the ATOM_SITE category. * @return StrColumn */ public StrColumn getLabelCompId2() { return delegate.getColumn("label_comp_id_2", DelegatingStrColumn::new); } /** * The identifier for the QA metric. * This data item is a pointer to _ma_qa_metric.id in the * MA_QA_METRIC category. * @return IntColumn */ public IntColumn getMetricId() { return delegate.getColumn("metric_id", DelegatingIntColumn::new); } /** * The value of the local QA metric. * @return FloatColumn */ public FloatColumn getMetricValue() { return delegate.getColumn("metric_value", DelegatingFloatColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/MaRestraints.java000066400000000000000000000046661476632315300311120ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the MA_RESTRAINTS category provides the * list of the different types of spatial restraints used * in the modeling. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class MaRestraints extends DelegatingCategory { public MaRestraints(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "restraint_id": return getRestraintId(); case "name": return getName(); case "restraint_type": return getRestraintType(); case "restraint_type_other_details": return getRestraintTypeOtherDetails(); case "data_id": return getDataId(); case "details": return getDetails(); default: return new DelegatingColumn(column); } } /** * A unique identifier for the restraint. * @return IntColumn */ public IntColumn getRestraintId() { return delegate.getColumn("restraint_id", DelegatingIntColumn::new); } /** * An author-given name for the set of restraints. * @return StrColumn */ public StrColumn getName() { return delegate.getColumn("name", DelegatingStrColumn::new); } /** * The type of restraint. * @return StrColumn */ public StrColumn getRestraintType() { return delegate.getColumn("restraint_type", DelegatingStrColumn::new); } /** * Details for other restraint types. * @return StrColumn */ public StrColumn getRestraintTypeOtherDetails() { return delegate.getColumn("restraint_type_other_details", DelegatingStrColumn::new); } /** * The identifier linking to the data category. * This data item is a pointer to _ma_data.id * in the MA_DATA category. * @return IntColumn */ public IntColumn getDataId() { return delegate.getColumn("data_id", DelegatingIntColumn::new); } /** * Additional details regarding the restraints used in the modeling. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/MaRestraintsGroup.java000066400000000000000000000031111476632315300321070ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the MA_RESTRAINTS_GROUP category captures the * details of groups of restraints used in the modeling. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class MaRestraintsGroup extends DelegatingCategory { public MaRestraintsGroup(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "ordinal_id": return getOrdinalId(); case "group_id": return getGroupId(); case "restraint_id": return getRestraintId(); default: return new DelegatingColumn(column); } } /** * A unique identifier for a group of restraints. * @return IntColumn */ public IntColumn getOrdinalId() { return delegate.getColumn("ordinal_id", DelegatingIntColumn::new); } /** * An identifier for the group entry. * @return IntColumn */ public IntColumn getGroupId() { return delegate.getColumn("group_id", DelegatingIntColumn::new); } /** * The identifier for the set of restraints. * This data item is a pointer to _ma_restraints.restraint_id * in the MA_RESTRAINTS category. * @return IntColumn */ public IntColumn getRestraintId() { return delegate.getColumn("restraint_id", DelegatingIntColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/MaSoftwareGroup.java000066400000000000000000000043061476632315300315520ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the MA_SOFTWARE_GROUP category describes the * collection of software into groups so that they can be used * efficiently in the MA_PROTOCOL_STEP category. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class MaSoftwareGroup extends DelegatingCategory { public MaSoftwareGroup(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "ordinal_id": return getOrdinalId(); case "group_id": return getGroupId(); case "software_id": return getSoftwareId(); case "parameter_group_id": return getParameterGroupId(); default: return new DelegatingColumn(column); } } /** * A unique identifier for the category. * @return IntColumn */ public IntColumn getOrdinalId() { return delegate.getColumn("ordinal_id", DelegatingIntColumn::new); } /** * An identifier for the group entry. * If data does not need to be grouped, then _ma_software_group.group_id * is the same as _ma_software_group.software_id. * @return IntColumn */ public IntColumn getGroupId() { return delegate.getColumn("group_id", DelegatingIntColumn::new); } /** * The identifier for the software. * This data item is a pointer to _software.pdbx_ordinal * in the SOFTWARE category. * @return IntColumn */ public IntColumn getSoftwareId() { return delegate.getColumn("software_id", DelegatingIntColumn::new); } /** * An identifier for the set of parameters input to the software, * as applied to the software group. * This data item is a pointer to _ma_software_parameter.group_id in the * MA_SOFTWARE_PARAMETER category. * @return IntColumn */ public IntColumn getParameterGroupId() { return delegate.getColumn("parameter_group_id", DelegatingIntColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/MaSoftwareParameter.java000066400000000000000000000051541476632315300324000ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the MA_SOFTWARE_PARAMETER category record the * details of the software parameters used in the modeling * protocol steps. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class MaSoftwareParameter extends DelegatingCategory { public MaSoftwareParameter(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "parameter_id": return getParameterId(); case "group_id": return getGroupId(); case "name": return getName(); case "description": return getDescription(); case "value": return getValue(); case "data_type": return getDataType(); case "data_type_other_details": return getDataTypeOtherDetails(); default: return new DelegatingColumn(column); } } /** * A unique identifier for the parameter. * @return IntColumn */ public IntColumn getParameterId() { return delegate.getColumn("parameter_id", DelegatingIntColumn::new); } /** * An identifier to denote the set of parameters used by the software. * @return IntColumn */ public IntColumn getGroupId() { return delegate.getColumn("group_id", DelegatingIntColumn::new); } /** * The name of the parameter as used in the software. * @return StrColumn */ public StrColumn getName() { return delegate.getColumn("name", DelegatingStrColumn::new); } /** * Description of the parameter. * @return StrColumn */ public StrColumn getDescription() { return delegate.getColumn("description", DelegatingStrColumn::new); } /** * The value of the parameter. * @return StrColumn */ public StrColumn getValue() { return delegate.getColumn("value", DelegatingStrColumn::new); } /** * The data type of the parameter. * @return StrColumn */ public StrColumn getDataType() { return delegate.getColumn("data_type", DelegatingStrColumn::new); } /** * Details of other data types of software parameters. * @return StrColumn */ public StrColumn getDataTypeOtherDetails() { return delegate.getColumn("data_type_other_details", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/MaStructAssembly.java000066400000000000000000000062131476632315300317260ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the MA_STRUCT_ASSEMBLY category records the * details of the structural assemblies modeled. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class MaStructAssembly extends DelegatingCategory { public MaStructAssembly(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "ordinal_id": return getOrdinalId(); case "assembly_id": return getAssemblyId(); case "entity_description": return getEntityDescription(); case "entity_id": return getEntityId(); case "asym_id": return getAsymId(); case "seq_id_begin": return getSeqIdBegin(); case "seq_id_end": return getSeqIdEnd(); default: return new DelegatingColumn(column); } } /** * A unique identifier for the structural assembly description. * @return IntColumn */ public IntColumn getOrdinalId() { return delegate.getColumn("ordinal_id", DelegatingIntColumn::new); } /** * An identifier for the structural assembly. * This data item will remain the same for all components * of an assembly. * This data item is a pointer to _ma_model_list.assembly_id in the * MA_MODEL_LIST category. * @return IntColumn */ public IntColumn getAssemblyId() { return delegate.getColumn("assembly_id", DelegatingIntColumn::new); } /** * A text description of the molecular entity * @return StrColumn */ public StrColumn getEntityDescription() { return delegate.getColumn("entity_description", DelegatingStrColumn::new); } /** * A unique identifier for distinct molecular entities. * This data item is a pointer to _entity_poly_seq.entity_id in the * ENTITY_POLY_SEQ category. * @return StrColumn */ public StrColumn getEntityId() { return delegate.getColumn("entity_id", DelegatingStrColumn::new); } /** * An asym/strand identifier for the component in the assembly. * This data item is a pointer to _struct_asym.id in the * STRUCT_ASYM category. * @return StrColumn */ public StrColumn getAsymId() { return delegate.getColumn("asym_id", DelegatingStrColumn::new); } /** * The starting residue index for the sequence segment of the entity instance * that is part of the assembly. * @return IntColumn */ public IntColumn getSeqIdBegin() { return delegate.getColumn("seq_id_begin", DelegatingIntColumn::new); } /** * The ending residue index for the sequence segment of the entity instance * that is part of the assembly. * @return IntColumn */ public IntColumn getSeqIdEnd() { return delegate.getColumn("seq_id_end", DelegatingIntColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/MaStructAssemblyDetails.java000066400000000000000000000030501476632315300332300ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the MA_STRUCT_ASSEMBLY_DETAILS category provides * additional details regarding the structure assembly. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class MaStructAssemblyDetails extends DelegatingCategory { public MaStructAssemblyDetails(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "assembly_id": return getAssemblyId(); case "assembly_name": return getAssemblyName(); case "assembly_description": return getAssemblyDescription(); default: return new DelegatingColumn(column); } } /** * A unique identifier for the structural assembly. * @return IntColumn */ public IntColumn getAssemblyId() { return delegate.getColumn("assembly_id", DelegatingIntColumn::new); } /** * A name for the structural assembly. * @return StrColumn */ public StrColumn getAssemblyName() { return delegate.getColumn("assembly_name", DelegatingStrColumn::new); } /** * Description of the structural assembly. * @return StrColumn */ public StrColumn getAssemblyDescription() { return delegate.getColumn("assembly_description", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/MaTargetEntity.java000066400000000000000000000031621476632315300313650ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the MA_TARGET_ENTITY category record details about * the target entities. The details are provided for each entity * being modeled. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class MaTargetEntity extends DelegatingCategory { public MaTargetEntity(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "entity_id": return getEntityId(); case "data_id": return getDataId(); case "origin": return getOrigin(); default: return new DelegatingColumn(column); } } /** * A unique identifier for the distinct molecular entity of the target. * This data item is a pointer to _entity.id in the ENTITY category. * @return StrColumn */ public StrColumn getEntityId() { return delegate.getColumn("entity_id", DelegatingStrColumn::new); } /** * The data_id identifier. This data item is a pointer to * _ma_data.id in the MA_DATA category. * @return IntColumn */ public IntColumn getDataId() { return delegate.getColumn("data_id", DelegatingIntColumn::new); } /** * The origin of the target entity. * @return StrColumn */ public StrColumn getOrigin() { return delegate.getColumn("origin", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/MaTargetEntityInstance.java000066400000000000000000000031511476632315300330500ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the MA_TARGET_ENTITY_INSTANCE category record details about * the instances of target entities modeled. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class MaTargetEntityInstance extends DelegatingCategory { public MaTargetEntityInstance(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "asym_id": return getAsymId(); case "entity_id": return getEntityId(); case "details": return getDetails(); default: return new DelegatingColumn(column); } } /** * A unique identifier for the instance of the entity. * @return StrColumn */ public StrColumn getAsymId() { return delegate.getColumn("asym_id", DelegatingStrColumn::new); } /** * A unique identifier for the distinct molecular entity of the target. * This data item is a pointer to _ma_target_entity.entity_id in the * MA_TARGET_ENTITY category. * @return StrColumn */ public StrColumn getEntityId() { return delegate.getColumn("entity_id", DelegatingStrColumn::new); } /** * Additional details about the entity instance. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/MaTargetRefDbDetails.java000066400000000000000000000125771476632315300324130ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the MA_TARGET_REF_DB_DETAILS category record details about * the reference databases for the target sequences. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class MaTargetRefDbDetails extends DelegatingCategory { public MaTargetRefDbDetails(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "target_entity_id": return getTargetEntityId(); case "db_name": return getDbName(); case "db_name_other_details": return getDbNameOtherDetails(); case "db_code": return getDbCode(); case "db_accession": return getDbAccession(); case "seq_db_isoform": return getSeqDbIsoform(); case "seq_db_align_begin": return getSeqDbAlignBegin(); case "seq_db_align_end": return getSeqDbAlignEnd(); case "ncbi_taxonomy_id": return getNcbiTaxonomyId(); case "organism_scientific": return getOrganismScientific(); case "gene_name": return getGeneName(); case "seq_db_sequence_checksum": return getSeqDbSequenceChecksum(); case "seq_db_sequence_version_date": return getSeqDbSequenceVersionDate(); case "is_primary": return getIsPrimary(); default: return new DelegatingColumn(column); } } /** * An identifier for the target entity. * @return StrColumn */ public StrColumn getTargetEntityId() { return delegate.getColumn("target_entity_id", DelegatingStrColumn::new); } /** * The name of the database containing reference information about * this entity or biological unit. * @return StrColumn */ public StrColumn getDbName() { return delegate.getColumn("db_name", DelegatingStrColumn::new); } /** * The other database name. * @return StrColumn */ public StrColumn getDbNameOtherDetails() { return delegate.getColumn("db_name_other_details", DelegatingStrColumn::new); } /** * The code for this entity or biological unit or for a closely * related entity or biological unit in the named database. * This can include the version number. * @return StrColumn */ public StrColumn getDbCode() { return delegate.getColumn("db_code", DelegatingStrColumn::new); } /** * Accession code assigned by the reference database. * @return StrColumn */ public StrColumn getDbAccession() { return delegate.getColumn("db_accession", DelegatingStrColumn::new); } /** * Database code assigned by the reference database for a sequence isoform. An isoform sequence is an * alternative protein sequence that can be generated from the same gene by a single or by a combination of * biological events such as: alternative promoter usage, alternative splicing, alternative initiation * and ribosomal frameshifting. * @return StrColumn */ public StrColumn getSeqDbIsoform() { return delegate.getColumn("seq_db_isoform", DelegatingStrColumn::new); } /** * Beginning index in the chemical sequence from the * reference database. * @return StrColumn */ public StrColumn getSeqDbAlignBegin() { return delegate.getColumn("seq_db_align_begin", DelegatingStrColumn::new); } /** * Ending index in the chemical sequence from the * reference database. * @return StrColumn */ public StrColumn getSeqDbAlignEnd() { return delegate.getColumn("seq_db_align_end", DelegatingStrColumn::new); } /** * Taxonomy identifier provided by NCBI. * @return StrColumn */ public StrColumn getNcbiTaxonomyId() { return delegate.getColumn("ncbi_taxonomy_id", DelegatingStrColumn::new); } /** * Scientific name of the organism. * @return StrColumn */ public StrColumn getOrganismScientific() { return delegate.getColumn("organism_scientific", DelegatingStrColumn::new); } /** * Name of the gene corresponding to the target entity. * @return StrColumn */ public StrColumn getGeneName() { return delegate.getColumn("gene_name", DelegatingStrColumn::new); } /** * Checksum (CRC64) for the sequence in the reference sequence database. * @return StrColumn */ public StrColumn getSeqDbSequenceChecksum() { return delegate.getColumn("seq_db_sequence_checksum", DelegatingStrColumn::new); } /** * The version date of the sequence in the reference sequence database. * @return StrColumn */ public StrColumn getSeqDbSequenceVersionDate() { return delegate.getColumn("seq_db_sequence_version_date", DelegatingStrColumn::new); } /** * Flag to identify the main input used in the modeling. * @return StrColumn */ public StrColumn getIsPrimary() { return delegate.getColumn("is_primary", DelegatingStrColumn::new); } }MaTargetTemplatePolyMapping.java000066400000000000000000000047231476632315300337710ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mmpackage org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the MA_TARGET_TEMPLATE_MAPPING category record details about * the mappings of the polymeric targets to the structural templates. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class MaTargetTemplatePolyMapping extends DelegatingCategory { public MaTargetTemplatePolyMapping(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "template_segment_id": return getTemplateSegmentId(); case "target_asym_id": return getTargetAsymId(); case "target_seq_id_begin": return getTargetSeqIdBegin(); case "target_seq_id_end": return getTargetSeqIdEnd(); default: return new DelegatingColumn(column); } } /** * A unique identifier for the target-template mapping. * @return IntColumn */ public IntColumn getId() { return delegate.getColumn("id", DelegatingIntColumn::new); } /** * An identifier to the template segment. * This data item is a pointer to _ma_template_poly_segment.id * in the MA_TEMPLATE_POLY_SEGMENT category. * @return IntColumn */ public IntColumn getTemplateSegmentId() { return delegate.getColumn("template_segment_id", DelegatingIntColumn::new); } /** * The identifier for the corresponding target instance for which this template is used. * This data item is a pointer to _ma_target_entity_instance.asym_id in the * MA_TARGET_ENTITY_INSTANCE category. * @return StrColumn */ public StrColumn getTargetAsymId() { return delegate.getColumn("target_asym_id", DelegatingStrColumn::new); } /** * The leading residue index for the target sequence segment. * @return IntColumn */ public IntColumn getTargetSeqIdBegin() { return delegate.getColumn("target_seq_id_begin", DelegatingIntColumn::new); } /** * The trailing residue index for the target sequence segment. * @return IntColumn */ public IntColumn getTargetSeqIdEnd() { return delegate.getColumn("target_seq_id_end", DelegatingIntColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/MaTemplateBranched.java000066400000000000000000000066251476632315300321530ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the MA_TEMPLATE_BRANCHED category record details about * the structural templates for branched polymers used in the * homology/comparative modeling. * The table can be populated using values from PDBx/mmCIF tables * _pdbx_entity_branch_descriptor and _pdbx_entity_branch for the template, * if available. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class MaTemplateBranched extends DelegatingCategory { public MaTemplateBranched(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "ordinal_id": return getOrdinalId(); case "template_id": return getTemplateId(); case "name": return getName(); case "descriptor_type": return getDescriptorType(); case "descriptor_value": return getDescriptorValue(); case "descriptor_software_id": return getDescriptorSoftwareId(); case "type": return getType(); case "details": return getDetails(); default: return new DelegatingColumn(column); } } /** * A unique identifier for the category. * @return IntColumn */ public IntColumn getOrdinalId() { return delegate.getColumn("ordinal_id", DelegatingIntColumn::new); } /** * Identifier for the template. * This data item is a pointer to _ma_template_details.template_id * in the MA_TEMPLATE_DETAILS category. * @return IntColumn */ public IntColumn getTemplateId() { return delegate.getColumn("template_id", DelegatingIntColumn::new); } /** * Name of the branched polymer. * @return StrColumn */ public StrColumn getName() { return delegate.getColumn("name", DelegatingStrColumn::new); } /** * Descriptor type for the branched polymer. * @return StrColumn */ public StrColumn getDescriptorType() { return delegate.getColumn("descriptor_type", DelegatingStrColumn::new); } /** * Descriptor value for the branched polymer provided in * _ma_template_branched.descriptor_type. * @return StrColumn */ public StrColumn getDescriptorValue() { return delegate.getColumn("descriptor_value", DelegatingStrColumn::new); } /** * Identifier for the software used to compute the descriptor provided in * _ma_template_branched.descriptor_value. * This data item is a pointer to _software.pdbx_ordinal * in the SOFTWARE category. * @return IntColumn */ public IntColumn getDescriptorSoftwareId() { return delegate.getColumn("descriptor_software_id", DelegatingIntColumn::new); } /** * Type of branched polymer used as template. * @return StrColumn */ public StrColumn getType() { return delegate.getColumn("type", DelegatingStrColumn::new); } /** * Additional details about the branched template. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/MaTemplateCoord.java000066400000000000000000000162451476632315300315120ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the MA_TEMPLATE_COORD category records the coordinates * for customized structural templates used in model building. These are * provided by the user and not referenced from an existing database. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class MaTemplateCoord extends DelegatingCategory { public MaTemplateCoord(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "ordinal_id": return getOrdinalId(); case "template_id": return getTemplateId(); case "group_PDB": return getGroupPDB(); case "type_symbol": return getTypeSymbol(); case "label_entity_id": return getLabelEntityId(); case "label_atom_id": return getLabelAtomId(); case "label_comp_id": return getLabelCompId(); case "label_seq_id": return getLabelSeqId(); case "label_asym_id": return getLabelAsymId(); case "auth_seq_id": return getAuthSeqId(); case "auth_atom_id": return getAuthAtomId(); case "auth_comp_id": return getAuthCompId(); case "auth_asym_id": return getAuthAsymId(); case "Cartn_x": return getCartnX(); case "Cartn_y": return getCartnY(); case "Cartn_z": return getCartnZ(); case "occupancy": return getOccupancy(); case "B_iso_or_equiv": return getBIsoOrEquiv(); case "formal_charge": return getFormalCharge(); case "pdb_model_num": return getPdbModelNum(); default: return new DelegatingColumn(column); } } /** * A unique identifier for this coordinate position. * @return IntColumn */ public IntColumn getOrdinalId() { return delegate.getColumn("ordinal_id", DelegatingIntColumn::new); } /** * The identifier for the customized template structure. * This data item is a pointer to _ma_template_customized.template_id * in the MA_TEMPLATE_CUSTOMIZED category. * @return IntColumn */ public IntColumn getTemplateId() { return delegate.getColumn("template_id", DelegatingIntColumn::new); } /** * The group of atoms to which the atom site in the starting model belongs. This data * item is provided for compatibility with the original Protein Data Bank format, * and only for that purpose. * @return StrColumn */ public StrColumn getGroupPDB() { return delegate.getColumn("group_PDB", DelegatingStrColumn::new); } /** * The atom type symbol(element symbol) corresponding to this coordinate position. * @return StrColumn */ public StrColumn getTypeSymbol() { return delegate.getColumn("type_symbol", DelegatingStrColumn::new); } /** * The entity identifier corresponding to this coordinate position. * @return StrColumn */ public StrColumn getLabelEntityId() { return delegate.getColumn("label_entity_id", DelegatingStrColumn::new); } /** * The atom identifier/name corresponding to this coordinate position. * @return StrColumn */ public StrColumn getLabelAtomId() { return delegate.getColumn("label_atom_id", DelegatingStrColumn::new); } /** * The component identifier corresponding to this coordinate position. * @return StrColumn */ public StrColumn getLabelCompId() { return delegate.getColumn("label_comp_id", DelegatingStrColumn::new); } /** * The sequence index corresponding this to coordinate position. * @return IntColumn */ public IntColumn getLabelSeqId() { return delegate.getColumn("label_seq_id", DelegatingIntColumn::new); } /** * The asym/strand id corresponding to this coordinate position. * @return StrColumn */ public StrColumn getLabelAsymId() { return delegate.getColumn("label_asym_id", DelegatingStrColumn::new); } /** * The author provided sequence index corresponding this to coordinate position. * @return IntColumn */ public IntColumn getAuthSeqId() { return delegate.getColumn("auth_seq_id", DelegatingIntColumn::new); } /** * The author provided atom identifier/name corresponding to this coordinate position. * @return StrColumn */ public StrColumn getAuthAtomId() { return delegate.getColumn("auth_atom_id", DelegatingStrColumn::new); } /** * The author provided component identifier corresponding to this coordinate position. * @return StrColumn */ public StrColumn getAuthCompId() { return delegate.getColumn("auth_comp_id", DelegatingStrColumn::new); } /** * The author provided asym/strand id corresponding to this coordinate position. * @return StrColumn */ public StrColumn getAuthAsymId() { return delegate.getColumn("auth_asym_id", DelegatingStrColumn::new); } /** * The Cartesian X component corresponding to this coordinate position. * @return FloatColumn */ public FloatColumn getCartnX() { return delegate.getColumn("Cartn_x", DelegatingFloatColumn::new); } /** * The Cartesian Y component corresponding to this coordinate position. * @return FloatColumn */ public FloatColumn getCartnY() { return delegate.getColumn("Cartn_y", DelegatingFloatColumn::new); } /** * The Cartesian Z component corresponding to this coordinate position. * @return FloatColumn */ public FloatColumn getCartnZ() { return delegate.getColumn("Cartn_z", DelegatingFloatColumn::new); } /** * The fraction of the atom type present at this site. * The sum of the occupancies of all the atom types at this site * may not significantly exceed 1.0 unless it is a dummy site. * @return FloatColumn */ public FloatColumn getOccupancy() { return delegate.getColumn("occupancy", DelegatingFloatColumn::new); } /** * The isotropic temperature factor corresponding to this coordinate position. * @return FloatColumn */ public FloatColumn getBIsoOrEquiv() { return delegate.getColumn("B_iso_or_equiv", DelegatingFloatColumn::new); } /** * The formal charge corresponding to this coordinate position. * @return IntColumn */ public IntColumn getFormalCharge() { return delegate.getColumn("formal_charge", DelegatingIntColumn::new); } /** * The PDB model number. * @return IntColumn */ public IntColumn getPdbModelNum() { return delegate.getColumn("pdb_model_num", DelegatingIntColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/MaTemplateCustomized.java000066400000000000000000000026011476632315300325610ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the MA_TEMPLATE_CUSTOMIZED category record details about * the customized structural templates that are not from a reference database. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class MaTemplateCustomized extends DelegatingCategory { public MaTemplateCustomized(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "template_id": return getTemplateId(); case "details": return getDetails(); default: return new DelegatingColumn(column); } } /** * A unique identifier for this template record. * This data item is a pointer to _ma_template_details.template_id * in the MA_TEMPLATE_DETAILS category. * @return IntColumn */ public IntColumn getTemplateId() { return delegate.getColumn("template_id", DelegatingIntColumn::new); } /** * Additional textual details about how the customized template was built. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/MaTemplateDetails.java000066400000000000000000000132601476632315300320230ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the MA_TEMPLATE_DETAILS category record details about * the structural templates used in to obtain the homology/comparative models. * The template can be a polymer or a non-polymer and can be either * referenced from an existing database or can be a customized * template provided by the user. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class MaTemplateDetails extends DelegatingCategory { public MaTemplateDetails(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "ordinal_id": return getOrdinalId(); case "template_id": return getTemplateId(); case "template_entity_type": return getTemplateEntityType(); case "template_origin": return getTemplateOrigin(); case "template_data_id": return getTemplateDataId(); case "target_asym_id": return getTargetAsymId(); case "template_auth_asym_id": return getTemplateAuthAsymId(); case "template_label_asym_id": return getTemplateLabelAsymId(); case "template_label_entity_id": return getTemplateLabelEntityId(); case "template_model_num": return getTemplateModelNum(); case "template_trans_matrix_id": return getTemplateTransMatrixId(); case "template_name": return getTemplateName(); case "template_description": return getTemplateDescription(); default: return new DelegatingColumn(column); } } /** * A unique identifier for the category. * @return IntColumn */ public IntColumn getOrdinalId() { return delegate.getColumn("ordinal_id", DelegatingIntColumn::new); } /** * A unique identifier for this template record. * @return IntColumn */ public IntColumn getTemplateId() { return delegate.getColumn("template_id", DelegatingIntColumn::new); } /** * The type of template. * @return StrColumn */ public StrColumn getTemplateEntityType() { return delegate.getColumn("template_entity_type", DelegatingStrColumn::new); } /** * The origin of the template. * @return StrColumn */ public StrColumn getTemplateOrigin() { return delegate.getColumn("template_origin", DelegatingStrColumn::new); } /** * The data_id identifier for the structural template. This data item is a pointer to * _ma_data.id in the MA_DATA category. * @return IntColumn */ public IntColumn getTemplateDataId() { return delegate.getColumn("template_data_id", DelegatingIntColumn::new); } /** * A unique identifier for the target instance for which the * structural template is used. * This data item is a pointer to _ma_target_entity_instance.asym_id * in the MA_TARGET_ENTITY_INSTANCE category. * @return StrColumn */ public StrColumn getTargetAsymId() { return delegate.getColumn("target_asym_id", DelegatingStrColumn::new); } /** * The author provided chain ID corresponding to the template. This is the * author provided chain ID as found at the source of the template, e.g. the * external mmCIF file storing the template coordinates. If the external * source is a PDB formatted file, template_auth_asym_id is the chain ID. * @return StrColumn */ public StrColumn getTemplateAuthAsymId() { return delegate.getColumn("template_auth_asym_id", DelegatingStrColumn::new); } /** * The label asym ID corresponding to the template. This is the asym ID as * found at the source of the template, e.g. the external mmCIF file storing * the template coordinates. * @return StrColumn */ public StrColumn getTemplateLabelAsymId() { return delegate.getColumn("template_label_asym_id", DelegatingStrColumn::new); } /** * The entity ID corresponding to the template. This is the entity ID as * found at the source of the template, e.g. the external mmCIF file storing * the template coordinates. * @return StrColumn */ public StrColumn getTemplateLabelEntityId() { return delegate.getColumn("template_label_entity_id", DelegatingStrColumn::new); } /** * The model number corresponding to the template. * @return IntColumn */ public IntColumn getTemplateModelNum() { return delegate.getColumn("template_model_num", DelegatingIntColumn::new); } /** * The identifier to the transformation matrix applied to the template * in order to generate the starting structure used in the current modeling. * An identify matrix should be referenced in case of no transformation. * @return IntColumn */ public IntColumn getTemplateTransMatrixId() { return delegate.getColumn("template_trans_matrix_id", DelegatingIntColumn::new); } /** * A name for the template. * @return StrColumn */ public StrColumn getTemplateName() { return delegate.getColumn("template_name", DelegatingStrColumn::new); } /** * Description of the template. * @return StrColumn */ public StrColumn getTemplateDescription() { return delegate.getColumn("template_description", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/MaTemplateNonPoly.java000066400000000000000000000055421476632315300320400ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the MA_TEMPLATE_NON_POLY category record details about * the non-polymeric structural templates used in the homology/comparative * modeling. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class MaTemplateNonPoly extends DelegatingCategory { public MaTemplateNonPoly(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "template_id": return getTemplateId(); case "comp_id": return getCompId(); case "smiles": return getSmiles(); case "smiles_canonical": return getSmilesCanonical(); case "inchi": return getInchi(); case "inchi_key": return getInchiKey(); case "details": return getDetails(); default: return new DelegatingColumn(column); } } /** * A unique identifier for the template. * This data item is a pointer to _ma_template_details.template_id * in the MA_TEMPLATE_DETAILS category. * @return IntColumn */ public IntColumn getTemplateId() { return delegate.getColumn("template_id", DelegatingIntColumn::new); } /** * The component identifier of the non-polymeric template, if available. * This data item is a pointer to _chem_comp.id in the CHEM_COMP category. * @return StrColumn */ public StrColumn getCompId() { return delegate.getColumn("comp_id", DelegatingStrColumn::new); } /** * The smile string of the non-polymeric template. * @return StrColumn */ public StrColumn getSmiles() { return delegate.getColumn("smiles", DelegatingStrColumn::new); } /** * The canonical smile string of the non-polymeric template. * @return StrColumn */ public StrColumn getSmilesCanonical() { return delegate.getColumn("smiles_canonical", DelegatingStrColumn::new); } /** * The IUPAC INCHI descriptor of the non-polymeric template. * @return StrColumn */ public StrColumn getInchi() { return delegate.getColumn("inchi", DelegatingStrColumn::new); } /** * The hashed INCHI key of the non-polymeric template. * @return StrColumn */ public StrColumn getInchiKey() { return delegate.getColumn("inchi_key", DelegatingStrColumn::new); } /** * Additional details about the non-polymeric template. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/MaTemplatePoly.java000066400000000000000000000044121476632315300313600ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the MA_TEMPLATE_POLY category record details about * the polymeric structural templates used in homology/comparative modeling. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class MaTemplatePoly extends DelegatingCategory { public MaTemplatePoly(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "template_id": return getTemplateId(); case "seq_one_letter_code": return getSeqOneLetterCode(); case "seq_one_letter_code_can": return getSeqOneLetterCodeCan(); case "details": return getDetails(); default: return new DelegatingColumn(column); } } /** * A unique identifier for the template. * This data item is a pointer to _ma_template_details.template_id * in the MA_TEMPLATE_DETAILS category. * @return IntColumn */ public IntColumn getTemplateId() { return delegate.getColumn("template_id", DelegatingIntColumn::new); } /** * Chemical sequence of the template expressed as string of one-letter amino acid / nucleotide codes. * Modifications and non-standard amino acids are included as three-letter codes within parentheses. * @return StrColumn */ public StrColumn getSeqOneLetterCode() { return delegate.getColumn("seq_one_letter_code", DelegatingStrColumn::new); } /** * The canonical chemical sequence of the template expressed as string of one-letter amino acid / nucleotide codes. * Modifications are coded as the parent amino acid / nucleotide where possible. * @return StrColumn */ public StrColumn getSeqOneLetterCodeCan() { return delegate.getColumn("seq_one_letter_code_can", DelegatingStrColumn::new); } /** * Additional details about the polymeric template. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/MaTemplatePolySegment.java000066400000000000000000000060371476632315300327100ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the MA_TEMPLATE_POLY_SEGMENT category record details about * the segments of the structural templates used in the homology/comparative * modeling. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class MaTemplatePolySegment extends DelegatingCategory { public MaTemplatePolySegment(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "template_id": return getTemplateId(); case "residue_number_begin": return getResidueNumberBegin(); case "residue_number_end": return getResidueNumberEnd(); case "residue_name_begin": return getResidueNameBegin(); case "residue_name_end": return getResidueNameEnd(); case "segment_length": return getSegmentLength(); default: return new DelegatingColumn(column); } } /** * A unique identifier for the template segment used in the modeling. * @return IntColumn */ public IntColumn getId() { return delegate.getColumn("id", DelegatingIntColumn::new); } /** * An identifier to the full template. * This data item is a pointer to _ma_template_poly.template_id * in the MA_TEMPLATE_POLY category. * @return IntColumn */ public IntColumn getTemplateId() { return delegate.getColumn("template_id", DelegatingIntColumn::new); } /** * The leading residue index for the template segment in the template structure. * @return IntColumn */ public IntColumn getResidueNumberBegin() { return delegate.getColumn("residue_number_begin", DelegatingIntColumn::new); } /** * The trailing residue index for the template segment in the template structure. * @return IntColumn */ public IntColumn getResidueNumberEnd() { return delegate.getColumn("residue_number_end", DelegatingIntColumn::new); } /** * The leading residue name (3-letter code) for the template segment * in the template structure. * @return StrColumn */ public StrColumn getResidueNameBegin() { return delegate.getColumn("residue_name_begin", DelegatingStrColumn::new); } /** * The trailing residue name (3-letter code) for the template segment * in the template structure. * @return StrColumn */ public StrColumn getResidueNameEnd() { return delegate.getColumn("residue_name_end", DelegatingStrColumn::new); } /** * The length of the template segment. * @return IntColumn */ public IntColumn getSegmentLength() { return delegate.getColumn("segment_length", DelegatingIntColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/MaTemplateRefDbDetails.java000066400000000000000000000044231476632315300327270ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the MA_TEMPLATE_REF_DB_DETAILS category record details about * the structural templates obtained from the reference database. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class MaTemplateRefDbDetails extends DelegatingCategory { public MaTemplateRefDbDetails(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "template_id": return getTemplateId(); case "db_name": return getDbName(); case "db_name_other_details": return getDbNameOtherDetails(); case "db_accession_code": return getDbAccessionCode(); case "db_version_date": return getDbVersionDate(); default: return new DelegatingColumn(column); } } /** * A unique identifier for this template record. This data item is a * pointer to '_ma_template_details.template_id in the * MA_TEMPLATE_DETAILS category. * @return IntColumn */ public IntColumn getTemplateId() { return delegate.getColumn("template_id", DelegatingIntColumn::new); } /** * The name of the reference database. * @return StrColumn */ public StrColumn getDbName() { return delegate.getColumn("db_name", DelegatingStrColumn::new); } /** * The name of the other reference database. * @return StrColumn */ public StrColumn getDbNameOtherDetails() { return delegate.getColumn("db_name_other_details", DelegatingStrColumn::new); } /** * The accession code corresponding to the reference database entry. * @return StrColumn */ public StrColumn getDbAccessionCode() { return delegate.getColumn("db_accession_code", DelegatingStrColumn::new); } /** * The version date of the reference database entry. * @return StrColumn */ public StrColumn getDbVersionDate() { return delegate.getColumn("db_version_date", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/MaTemplateTransMatrix.java000066400000000000000000000111331476632315300327070ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the MA_TEMPLATE_TRANS_MATRIX category records the * details of the transformation matrix applied to the structural template * to generate the starting structure used in the current modeling. * The template can be a polymer or a non-polymer and can be either * referenced from an existing database or can be a customized * template provided by the user. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class MaTemplateTransMatrix extends DelegatingCategory { public MaTemplateTransMatrix(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "rot_matrix[1][1]": return getRotMatrix11(); case "rot_matrix[2][1]": return getRotMatrix21(); case "rot_matrix[3][1]": return getRotMatrix31(); case "rot_matrix[1][2]": return getRotMatrix12(); case "rot_matrix[2][2]": return getRotMatrix22(); case "rot_matrix[3][2]": return getRotMatrix32(); case "rot_matrix[1][3]": return getRotMatrix13(); case "rot_matrix[2][3]": return getRotMatrix23(); case "rot_matrix[3][3]": return getRotMatrix33(); case "tr_vector[1]": return getTrVector1(); case "tr_vector[2]": return getTrVector2(); case "tr_vector[3]": return getTrVector3(); default: return new DelegatingColumn(column); } } /** * A unique identifier for the transformation matrix. * @return IntColumn */ public IntColumn getId() { return delegate.getColumn("id", DelegatingIntColumn::new); } /** * Data item of the rotation matrix. * @return FloatColumn */ public FloatColumn getRotMatrix11() { return delegate.getColumn("rot_matrix[1][1]", DelegatingFloatColumn::new); } /** * Data item of the rotation matrix. * @return FloatColumn */ public FloatColumn getRotMatrix21() { return delegate.getColumn("rot_matrix[2][1]", DelegatingFloatColumn::new); } /** * Data item of the rotation matrix. * @return FloatColumn */ public FloatColumn getRotMatrix31() { return delegate.getColumn("rot_matrix[3][1]", DelegatingFloatColumn::new); } /** * Data item of the rotation matrix. * @return FloatColumn */ public FloatColumn getRotMatrix12() { return delegate.getColumn("rot_matrix[1][2]", DelegatingFloatColumn::new); } /** * Data item of the rotation matrix. * @return FloatColumn */ public FloatColumn getRotMatrix22() { return delegate.getColumn("rot_matrix[2][2]", DelegatingFloatColumn::new); } /** * Data item of the rotation matrix. * @return FloatColumn */ public FloatColumn getRotMatrix32() { return delegate.getColumn("rot_matrix[3][2]", DelegatingFloatColumn::new); } /** * Data item of the rotation matrix. * @return FloatColumn */ public FloatColumn getRotMatrix13() { return delegate.getColumn("rot_matrix[1][3]", DelegatingFloatColumn::new); } /** * Data item of the rotation matrix. * @return FloatColumn */ public FloatColumn getRotMatrix23() { return delegate.getColumn("rot_matrix[2][3]", DelegatingFloatColumn::new); } /** * Data item of the rotation matrix. * @return FloatColumn */ public FloatColumn getRotMatrix33() { return delegate.getColumn("rot_matrix[3][3]", DelegatingFloatColumn::new); } /** * Data item of the tranlation vector. * @return FloatColumn */ public FloatColumn getTrVector1() { return delegate.getColumn("tr_vector[1]", DelegatingFloatColumn::new); } /** * Data item of the tranlation vector. * @return FloatColumn */ public FloatColumn getTrVector2() { return delegate.getColumn("tr_vector[2]", DelegatingFloatColumn::new); } /** * Data item of the tranlation vector. * @return FloatColumn */ public FloatColumn getTrVector3() { return delegate.getColumn("tr_vector[3]", DelegatingFloatColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/MmCifBlock.java000066400000000000000000013052131476632315300304350ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.Block; import org.rcsb.cif.model.Category; import org.rcsb.cif.schema.DelegatingBlock; import org.rcsb.cif.schema.DelegatingCategory; import javax.annotation.Generated; @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class MmCifBlock extends DelegatingBlock { public MmCifBlock(Block delegate) { super(delegate); } @Override protected Category createDelegate(String categoryName, Category category) { switch (categoryName) { case "atom_site": return getAtomSite(); case "atom_site_anisotrop": return getAtomSiteAnisotrop(); case "atom_sites": return getAtomSites(); case "atom_sites_alt": return getAtomSitesAlt(); case "atom_sites_alt_ens": return getAtomSitesAltEns(); case "atom_sites_alt_gen": return getAtomSitesAltGen(); case "atom_sites_footnote": return getAtomSitesFootnote(); case "atom_type": return getAtomType(); case "audit": return getAudit(); case "audit_author": return getAuditAuthor(); case "audit_conform": return getAuditConform(); case "audit_contact_author": return getAuditContactAuthor(); case "cell": return getCell(); case "cell_measurement": return getCellMeasurement(); case "cell_measurement_refln": return getCellMeasurementRefln(); case "chem_comp": return getChemComp(); case "chem_comp_angle": return getChemCompAngle(); case "chem_comp_atom": return getChemCompAtom(); case "chem_comp_bond": return getChemCompBond(); case "chem_comp_chir": return getChemCompChir(); case "chem_comp_chir_atom": return getChemCompChirAtom(); case "chem_comp_link": return getChemCompLink(); case "chem_comp_plane": return getChemCompPlane(); case "chem_comp_plane_atom": return getChemCompPlaneAtom(); case "chem_comp_tor": return getChemCompTor(); case "chem_comp_tor_value": return getChemCompTorValue(); case "chem_link": return getChemLink(); case "chem_link_angle": return getChemLinkAngle(); case "chem_link_bond": return getChemLinkBond(); case "chem_link_chir": return getChemLinkChir(); case "chem_link_chir_atom": return getChemLinkChirAtom(); case "chem_link_plane": return getChemLinkPlane(); case "chem_link_plane_atom": return getChemLinkPlaneAtom(); case "chem_link_tor": return getChemLinkTor(); case "chem_link_tor_value": return getChemLinkTorValue(); case "chemical": return getChemical(); case "chemical_conn_atom": return getChemicalConnAtom(); case "chemical_conn_bond": return getChemicalConnBond(); case "chemical_formula": return getChemicalFormula(); case "citation": return getCitation(); case "citation_author": return getCitationAuthor(); case "citation_editor": return getCitationEditor(); case "computing": return getComputing(); case "database": return getDatabase(); case "database_2": return getDatabase2(); case "database_PDB_caveat": return getDatabasePDBCaveat(); case "database_PDB_matrix": return getDatabasePDBMatrix(); case "database_PDB_remark": return getDatabasePDBRemark(); case "database_PDB_rev": return getDatabasePDBRev(); case "database_PDB_rev_record": return getDatabasePDBRevRecord(); case "database_PDB_tvect": return getDatabasePDBTvect(); case "diffrn": return getDiffrn(); case "diffrn_attenuator": return getDiffrnAttenuator(); case "diffrn_detector": return getDiffrnDetector(); case "diffrn_measurement": return getDiffrnMeasurement(); case "diffrn_orient_matrix": return getDiffrnOrientMatrix(); case "diffrn_orient_refln": return getDiffrnOrientRefln(); case "diffrn_radiation": return getDiffrnRadiation(); case "diffrn_radiation_wavelength": return getDiffrnRadiationWavelength(); case "diffrn_refln": return getDiffrnRefln(); case "diffrn_reflns": return getDiffrnReflns(); case "diffrn_scale_group": return getDiffrnScaleGroup(); case "diffrn_source": return getDiffrnSource(); case "diffrn_standard_refln": return getDiffrnStandardRefln(); case "diffrn_standards": return getDiffrnStandards(); case "entity": return getEntity(); case "entity_keywords": return getEntityKeywords(); case "entity_link": return getEntityLink(); case "entity_name_com": return getEntityNameCom(); case "entity_name_sys": return getEntityNameSys(); case "entity_poly": return getEntityPoly(); case "entity_poly_seq": return getEntityPolySeq(); case "entry": return getEntry(); case "entry_link": return getEntryLink(); case "exptl": return getExptl(); case "exptl_crystal": return getExptlCrystal(); case "exptl_crystal_face": return getExptlCrystalFace(); case "exptl_crystal_grow": return getExptlCrystalGrow(); case "exptl_crystal_grow_comp": return getExptlCrystalGrowComp(); case "geom": return getGeom(); case "geom_angle": return getGeomAngle(); case "geom_bond": return getGeomBond(); case "geom_contact": return getGeomContact(); case "geom_hbond": return getGeomHbond(); case "geom_torsion": return getGeomTorsion(); case "journal": return getJournal(); case "journal_index": return getJournalIndex(); case "phasing": return getPhasing(); case "phasing_averaging": return getPhasingAveraging(); case "phasing_isomorphous": return getPhasingIsomorphous(); case "phasing_MAD": return getPhasingMAD(); case "phasing_MAD_clust": return getPhasingMADClust(); case "phasing_MAD_expt": return getPhasingMADExpt(); case "phasing_MAD_ratio": return getPhasingMADRatio(); case "phasing_MAD_set": return getPhasingMADSet(); case "phasing_MIR": return getPhasingMIR(); case "phasing_MIR_der": return getPhasingMIRDer(); case "phasing_MIR_der_refln": return getPhasingMIRDerRefln(); case "phasing_MIR_der_shell": return getPhasingMIRDerShell(); case "phasing_MIR_der_site": return getPhasingMIRDerSite(); case "phasing_MIR_shell": return getPhasingMIRShell(); case "phasing_set": return getPhasingSet(); case "phasing_set_refln": return getPhasingSetRefln(); case "publ": return getPubl(); case "publ_author": return getPublAuthor(); case "publ_body": return getPublBody(); case "publ_manuscript_incl": return getPublManuscriptIncl(); case "refine": return getRefine(); case "refine_analyze": return getRefineAnalyze(); case "refine_B_iso": return getRefineBIso(); case "refine_funct_minimized": return getRefineFunctMinimized(); case "refine_hist": return getRefineHist(); case "refine_ls_restr": return getRefineLsRestr(); case "refine_ls_restr_ncs": return getRefineLsRestrNcs(); case "refine_ls_restr_type": return getRefineLsRestrType(); case "refine_ls_shell": return getRefineLsShell(); case "refine_occupancy": return getRefineOccupancy(); case "refln": return getRefln(); case "refln_sys_abs": return getReflnSysAbs(); case "reflns": return getReflns(); case "reflns_scale": return getReflnsScale(); case "reflns_shell": return getReflnsShell(); case "software": return getSoftware(); case "struct": return getStruct(); case "struct_asym": return getStructAsym(); case "struct_biol": return getStructBiol(); case "struct_biol_gen": return getStructBiolGen(); case "struct_biol_keywords": return getStructBiolKeywords(); case "struct_biol_view": return getStructBiolView(); case "struct_conf": return getStructConf(); case "struct_conf_type": return getStructConfType(); case "struct_conn": return getStructConn(); case "struct_conn_type": return getStructConnType(); case "struct_keywords": return getStructKeywords(); case "struct_mon_details": return getStructMonDetails(); case "struct_mon_nucl": return getStructMonNucl(); case "struct_mon_prot": return getStructMonProt(); case "struct_mon_prot_cis": return getStructMonProtCis(); case "struct_ncs_dom": return getStructNcsDom(); case "struct_ncs_dom_lim": return getStructNcsDomLim(); case "struct_ncs_ens": return getStructNcsEns(); case "struct_ncs_ens_gen": return getStructNcsEnsGen(); case "struct_ncs_oper": return getStructNcsOper(); case "struct_ref": return getStructRef(); case "struct_ref_seq": return getStructRefSeq(); case "struct_ref_seq_dif": return getStructRefSeqDif(); case "struct_sheet": return getStructSheet(); case "struct_sheet_hbond": return getStructSheetHbond(); case "struct_sheet_order": return getStructSheetOrder(); case "struct_sheet_range": return getStructSheetRange(); case "struct_sheet_topology": return getStructSheetTopology(); case "struct_site": return getStructSite(); case "struct_site_gen": return getStructSiteGen(); case "struct_site_keywords": return getStructSiteKeywords(); case "struct_site_view": return getStructSiteView(); case "symmetry": return getSymmetry(); case "symmetry_equiv": return getSymmetryEquiv(); case "audit_link": return getAuditLink(); case "diffrn_reflns_class": return getDiffrnReflnsClass(); case "refine_ls_class": return getRefineLsClass(); case "reflns_class": return getReflnsClass(); case "space_group": return getSpaceGroup(); case "space_group_symop": return getSpaceGroupSymop(); case "valence_param": return getValenceParam(); case "valence_ref": return getValenceRef(); case "pdbx_audit": return getPdbxAudit(); case "pdbx_version": return getPdbxVersion(); case "pdbx_audit_author": return getPdbxAuditAuthor(); case "pdbx_database_message": return getPdbxDatabaseMessage(); case "pdbx_database_PDB_obs_spr": return getPdbxDatabasePDBObsSpr(); case "pdbx_database_proc": return getPdbxDatabaseProc(); case "pdbx_database_remark": return getPdbxDatabaseRemark(); case "pdbx_database_status": return getPdbxDatabaseStatus(); case "pdbx_entity_name": return getPdbxEntityName(); case "pdbx_prerelease_seq": return getPdbxPrereleaseSeq(); case "pdbx_poly_seq_scheme": return getPdbxPolySeqScheme(); case "pdbx_nonpoly_scheme": return getPdbxNonpolyScheme(); case "pdbx_refine": return getPdbxRefine(); case "pdbx_struct_sheet_hbond": return getPdbxStructSheetHbond(); case "pdbx_xplor_file": return getPdbxXplorFile(); case "pdbx_refine_aux_file": return getPdbxRefineAuxFile(); case "pdbx_database_related": return getPdbxDatabaseRelated(); case "pdbx_entity_assembly": return getPdbxEntityAssembly(); case "pdbx_exptl_crystal_grow_comp": return getPdbxExptlCrystalGrowComp(); case "pdbx_exptl_crystal_grow_sol": return getPdbxExptlCrystalGrowSol(); case "pdbx_exptl_crystal_cryo_treatment": return getPdbxExptlCrystalCryoTreatment(); case "pdbx_refine_tls": return getPdbxRefineTls(); case "pdbx_refine_tls_group": return getPdbxRefineTlsGroup(); case "pdbx_contact_author": return getPdbxContactAuthor(); case "pdbx_SG_project": return getPdbxSGProject(); case "pdbx_atom_site_aniso_tls": return getPdbxAtomSiteAnisoTls(); case "pdbx_nmr_details": return getPdbxNmrDetails(); case "pdbx_nmr_sample_details": return getPdbxNmrSampleDetails(); case "pdbx_nmr_exptl_sample": return getPdbxNmrExptlSample(); case "pdbx_nmr_exptl_sample_conditions": return getPdbxNmrExptlSampleConditions(); case "pdbx_nmr_spectrometer": return getPdbxNmrSpectrometer(); case "pdbx_nmr_exptl": return getPdbxNmrExptl(); case "pdbx_nmr_software": return getPdbxNmrSoftware(); case "pdbx_nmr_constraints": return getPdbxNmrConstraints(); case "pdbx_nmr_ensemble": return getPdbxNmrEnsemble(); case "pdbx_nmr_ensemble_rms": return getPdbxNmrEnsembleRms(); case "pdbx_nmr_representative": return getPdbxNmrRepresentative(); case "pdbx_nmr_refine": return getPdbxNmrRefine(); case "pdbx_nmr_force_constants": return getPdbxNmrForceConstants(); case "ndb_struct_conf_na": return getNdbStructConfNa(); case "ndb_struct_feature_na": return getNdbStructFeatureNa(); case "ndb_struct_na_base_pair": return getNdbStructNaBasePair(); case "ndb_struct_na_base_pair_step": return getNdbStructNaBasePairStep(); case "ndb_original_ndb_coordinates": return getNdbOriginalNdbCoordinates(); case "pdbx_entity_nonpoly": return getPdbxEntityNonpoly(); case "pdbx_phasing_dm": return getPdbxPhasingDm(); case "pdbx_phasing_dm_shell": return getPdbxPhasingDmShell(); case "pdbx_phasing_MAD_shell": return getPdbxPhasingMADShell(); case "pdbx_phasing_MAD_set": return getPdbxPhasingMADSet(); case "pdbx_phasing_MAD_set_shell": return getPdbxPhasingMADSetShell(); case "pdbx_phasing_MAD_set_site": return getPdbxPhasingMADSetSite(); case "pdbx_phasing_MR": return getPdbxPhasingMR(); case "pdbx_refine_component": return getPdbxRefineComponent(); case "pdbx_entity_prod_protocol": return getPdbxEntityProdProtocol(); case "pdbx_entity_src_gen_prod_other": return getPdbxEntitySrcGenProdOther(); case "pdbx_entity_src_gen_prod_other_parameter": return getPdbxEntitySrcGenProdOtherParameter(); case "pdbx_entity_src_gen_prod_pcr": return getPdbxEntitySrcGenProdPcr(); case "pdbx_entity_src_gen_prod_digest": return getPdbxEntitySrcGenProdDigest(); case "pdbx_entity_src_gen_clone": return getPdbxEntitySrcGenClone(); case "pdbx_entity_src_gen_clone_ligation": return getPdbxEntitySrcGenCloneLigation(); case "pdbx_entity_src_gen_clone_recombination": return getPdbxEntitySrcGenCloneRecombination(); case "pdbx_entity_src_gen_express": return getPdbxEntitySrcGenExpress(); case "pdbx_entity_src_gen_express_timepoint": return getPdbxEntitySrcGenExpressTimepoint(); case "pdbx_entity_src_gen_lysis": return getPdbxEntitySrcGenLysis(); case "pdbx_entity_src_gen_refold": return getPdbxEntitySrcGenRefold(); case "pdbx_entity_src_gen_proteolysis": return getPdbxEntitySrcGenProteolysis(); case "pdbx_entity_src_gen_chrom": return getPdbxEntitySrcGenChrom(); case "pdbx_entity_src_gen_fract": return getPdbxEntitySrcGenFract(); case "pdbx_entity_src_gen_pure": return getPdbxEntitySrcGenPure(); case "pdbx_entity_src_gen_character": return getPdbxEntitySrcGenCharacter(); case "pdbx_construct": return getPdbxConstruct(); case "pdbx_construct_feature": return getPdbxConstructFeature(); case "pdbx_robot_system": return getPdbxRobotSystem(); case "pdbx_buffer": return getPdbxBuffer(); case "pdbx_buffer_components": return getPdbxBufferComponents(); case "pdbx_domain": return getPdbxDomain(); case "pdbx_domain_range": return getPdbxDomainRange(); case "pdbx_sequence_range": return getPdbxSequenceRange(); case "pdbx_feature_entry": return getPdbxFeatureEntry(); case "pdbx_feature_domain": return getPdbxFeatureDomain(); case "pdbx_feature_sequence_range": return getPdbxFeatureSequenceRange(); case "pdbx_feature_assembly": return getPdbxFeatureAssembly(); case "pdbx_feature_monomer": return getPdbxFeatureMonomer(); case "pdbx_exptl_pd": return getPdbxExptlPd(); case "pdbx_reflns_twin": return getPdbxReflnsTwin(); case "pdbx_struct_info": return getPdbxStructInfo(); case "pdbx_re_refinement": return getPdbxReRefinement(); case "pdbx_struct_assembly_prop": return getPdbxStructAssemblyProp(); case "pdbx_struct_ref_seq_feature": return getPdbxStructRefSeqFeature(); case "pdbx_struct_ref_seq_feature_prop": return getPdbxStructRefSeqFeatureProp(); case "pdbx_struct_chem_comp_diagnostics": return getPdbxStructChemCompDiagnostics(); case "pdbx_chem_comp_synonyms": return getPdbxChemCompSynonyms(); case "pdbx_chem_comp_feature": return getPdbxChemCompFeature(); case "pdbx_coordinate_model": return getPdbxCoordinateModel(); case "pdbx_struct_chem_comp_feature": return getPdbxStructChemCompFeature(); case "pdbx_diffrn_reflns_shell": return getPdbxDiffrnReflnsShell(); case "pdbx_bond_distance_limits": return getPdbxBondDistanceLimits(); case "pdbx_soln_scatter": return getPdbxSolnScatter(); case "pdbx_soln_scatter_model": return getPdbxSolnScatterModel(); case "pdbx_chem_comp_descriptor": return getPdbxChemCompDescriptor(); case "pdbx_chem_comp_identifier": return getPdbxChemCompIdentifier(); case "pdbx_chem_comp_import": return getPdbxChemCompImport(); case "pdbx_chem_comp_atom_edit": return getPdbxChemCompAtomEdit(); case "pdbx_chem_comp_bond_edit": return getPdbxChemCompBondEdit(); case "pdbx_chem_comp_audit": return getPdbxChemCompAudit(); case "pdbx_validate_close_contact": return getPdbxValidateCloseContact(); case "pdbx_validate_symm_contact": return getPdbxValidateSymmContact(); case "pdbx_validate_rmsd_bond": return getPdbxValidateRmsdBond(); case "pdbx_validate_rmsd_angle": return getPdbxValidateRmsdAngle(); case "pdbx_validate_torsion": return getPdbxValidateTorsion(); case "pdbx_validate_peptide_omega": return getPdbxValidatePeptideOmega(); case "pdbx_validate_chiral": return getPdbxValidateChiral(); case "pdbx_validate_planes": return getPdbxValidatePlanes(); case "pdbx_validate_planes_atom": return getPdbxValidatePlanesAtom(); case "pdbx_validate_main_chain_plane": return getPdbxValidateMainChainPlane(); case "pdbx_struct_conn_angle": return getPdbxStructConnAngle(); case "pdbx_unobs_or_zero_occ_residues": return getPdbxUnobsOrZeroOccResidues(); case "pdbx_unobs_or_zero_occ_atoms": return getPdbxUnobsOrZeroOccAtoms(); case "pdbx_entry_details": return getPdbxEntryDetails(); case "pdbx_struct_mod_residue": return getPdbxStructModResidue(); case "pdbx_struct_ref_seq_insertion": return getPdbxStructRefSeqInsertion(); case "pdbx_struct_ref_seq_deletion": return getPdbxStructRefSeqDeletion(); case "pdbx_remediation_atom_site_mapping": return getPdbxRemediationAtomSiteMapping(); case "pdbx_validate_polymer_linkage": return getPdbxValidatePolymerLinkage(); case "pdbx_helical_symmetry": return getPdbxHelicalSymmetry(); case "pdbx_point_symmetry": return getPdbxPointSymmetry(); case "pdbx_struct_entity_inst": return getPdbxStructEntityInst(); case "pdbx_struct_oper_list": return getPdbxStructOperList(); case "pdbx_struct_assembly": return getPdbxStructAssembly(); case "pdbx_struct_assembly_gen": return getPdbxStructAssemblyGen(); case "pdbx_struct_asym_gen": return getPdbxStructAsymGen(); case "pdbx_struct_msym_gen": return getPdbxStructMsymGen(); case "pdbx_struct_legacy_oper_list": return getPdbxStructLegacyOperList(); case "pdbx_chem_comp_atom_feature": return getPdbxChemCompAtomFeature(); case "pdbx_reference_molecule_family": return getPdbxReferenceMoleculeFamily(); case "pdbx_reference_molecule_list": return getPdbxReferenceMoleculeList(); case "pdbx_reference_molecule": return getPdbxReferenceMolecule(); case "pdbx_reference_entity_list": return getPdbxReferenceEntityList(); case "pdbx_reference_entity_nonpoly": return getPdbxReferenceEntityNonpoly(); case "pdbx_reference_entity_link": return getPdbxReferenceEntityLink(); case "pdbx_reference_entity_poly_link": return getPdbxReferenceEntityPolyLink(); case "pdbx_reference_entity_poly": return getPdbxReferenceEntityPoly(); case "pdbx_reference_entity_poly_seq": return getPdbxReferenceEntityPolySeq(); case "pdbx_reference_entity_sequence": return getPdbxReferenceEntitySequence(); case "pdbx_reference_entity_src_nat": return getPdbxReferenceEntitySrcNat(); case "pdbx_reference_molecule_details": return getPdbxReferenceMoleculeDetails(); case "pdbx_reference_molecule_synonyms": return getPdbxReferenceMoleculeSynonyms(); case "pdbx_reference_entity_subcomponents": return getPdbxReferenceEntitySubcomponents(); case "pdbx_reference_molecule_annotation": return getPdbxReferenceMoleculeAnnotation(); case "pdbx_reference_molecule_features": return getPdbxReferenceMoleculeFeatures(); case "pdbx_reference_molecule_related_structures": return getPdbxReferenceMoleculeRelatedStructures(); case "pdbx_struct_group_list": return getPdbxStructGroupList(); case "pdbx_struct_group_components": return getPdbxStructGroupComponents(); case "pdbx_struct_group_component_range": return getPdbxStructGroupComponentRange(); case "pdbx_prd_audit": return getPdbxPrdAudit(); case "pdbx_family_prd_audit": return getPdbxFamilyPrdAudit(); case "pdbx_molecule": return getPdbxMolecule(); case "pdbx_molecule_features": return getPdbxMoleculeFeatures(); case "pdbx_family_group_index": return getPdbxFamilyGroupIndex(); case "pdbx_distant_solvent_atoms": return getPdbxDistantSolventAtoms(); case "pdbx_struct_special_symmetry": return getPdbxStructSpecialSymmetry(); case "pdbx_reference_publication_list": return getPdbxReferencePublicationList(); case "pdbx_nmr_assigned_chem_shift_list": return getPdbxNmrAssignedChemShiftList(); case "pdbx_nmr_chem_shift_experiment": return getPdbxNmrChemShiftExperiment(); case "pdbx_nmr_chem_shift_ref": return getPdbxNmrChemShiftRef(); case "pdbx_nmr_chem_shift_reference": return getPdbxNmrChemShiftReference(); case "pdbx_nmr_chem_shift_software": return getPdbxNmrChemShiftSoftware(); case "pdbx_nmr_constraint_file": return getPdbxNmrConstraintFile(); case "pdbx_nmr_software_task": return getPdbxNmrSoftwareTask(); case "pdbx_nmr_spectral_dim": return getPdbxNmrSpectralDim(); case "pdbx_nmr_spectral_peak_list": return getPdbxNmrSpectralPeakList(); case "pdbx_nmr_spectral_peak_software": return getPdbxNmrSpectralPeakSoftware(); case "pdbx_nmr_systematic_chem_shift_offset": return getPdbxNmrSystematicChemShiftOffset(); case "pdbx_nmr_upload": return getPdbxNmrUpload(); case "pdbx_chem_comp_subcomponent_struct_conn": return getPdbxChemCompSubcomponentStructConn(); case "pdbx_chem_comp_subcomponent_entity_list": return getPdbxChemCompSubcomponentEntityList(); case "entity_src_nat": return getEntitySrcNat(); case "entity_src_gen": return getEntitySrcGen(); case "pdbx_entity_src_syn": return getPdbxEntitySrcSyn(); case "pdbx_entity_poly_comp_link_list": return getPdbxEntityPolyCompLinkList(); case "pdbx_linked_entity": return getPdbxLinkedEntity(); case "pdbx_linked_entity_instance_list": return getPdbxLinkedEntityInstanceList(); case "pdbx_linked_entity_list": return getPdbxLinkedEntityList(); case "pdbx_linked_entity_link_list": return getPdbxLinkedEntityLinkList(); case "pdbx_entity_branch_descriptor": return getPdbxEntityBranchDescriptor(); case "pdbx_reference_linked_entity": return getPdbxReferenceLinkedEntity(); case "pdbx_reference_linked_entity_comp_list": return getPdbxReferenceLinkedEntityCompList(); case "pdbx_reference_linked_entity_comp_link": return getPdbxReferenceLinkedEntityCompLink(); case "pdbx_reference_linked_entity_link": return getPdbxReferenceLinkedEntityLink(); case "pdbx_related_exp_data_set": return getPdbxRelatedExpDataSet(); case "pdbx_database_status_history": return getPdbxDatabaseStatusHistory(); case "em_assembly": return getEmAssembly(); case "em_entity_assembly": return getEmEntityAssembly(); case "em_virus_entity": return getEmVirusEntity(); case "em_sample_preparation": return getEmSamplePreparation(); case "em_sample_support": return getEmSampleSupport(); case "em_buffer": return getEmBuffer(); case "em_vitrification": return getEmVitrification(); case "em_imaging": return getEmImaging(); case "em_detector": return getEmDetector(); case "em_image_scans": return getEmImageScans(); case "em_2d_projection_selection": return getEm2dProjectionSelection(); case "em_3d_reconstruction": return getEm3dReconstruction(); case "em_3d_fitting": return getEm3dFitting(); case "em_3d_fitting_list": return getEm3dFittingList(); case "em_helical_entity": return getEmHelicalEntity(); case "em_experiment": return getEmExperiment(); case "em_single_particle_entity": return getEmSingleParticleEntity(); case "em_admin": return getEmAdmin(); case "em_author_list": return getEmAuthorList(); case "em_db_reference": return getEmDbReference(); case "em_db_reference_auxiliary": return getEmDbReferenceAuxiliary(); case "em_depui": return getEmDepui(); case "em_obsolete": return getEmObsolete(); case "em_supersede": return getEmSupersede(); case "em_entity_assembly_molwt": return getEmEntityAssemblyMolwt(); case "em_entity_assembly_naturalsource": return getEmEntityAssemblyNaturalsource(); case "em_entity_assembly_synthetic": return getEmEntityAssemblySynthetic(); case "em_entity_assembly_recombinant": return getEmEntityAssemblyRecombinant(); case "em_virus_natural_host": return getEmVirusNaturalHost(); case "em_virus_synthetic": return getEmVirusSynthetic(); case "em_virus_shell": return getEmVirusShell(); case "em_specimen": return getEmSpecimen(); case "em_embedding": return getEmEmbedding(); case "em_fiducial_markers": return getEmFiducialMarkers(); case "em_focused_ion_beam": return getEmFocusedIonBeam(); case "em_grid_pretreatment": return getEmGridPretreatment(); case "em_ultramicrotomy": return getEmUltramicrotomy(); case "em_high_pressure_freezing": return getEmHighPressureFreezing(); case "em_shadowing": return getEmShadowing(); case "em_tomography_specimen": return getEmTomographySpecimen(); case "em_crystal_formation": return getEmCrystalFormation(); case "em_staining": return getEmStaining(); case "em_support_film": return getEmSupportFilm(); case "em_buffer_component": return getEmBufferComponent(); case "em_diffraction": return getEmDiffraction(); case "em_diffraction_shell": return getEmDiffractionShell(); case "em_diffraction_stats": return getEmDiffractionStats(); case "em_tomography": return getEmTomography(); case "em_image_recording": return getEmImageRecording(); case "em_imaging_optics": return getEmImagingOptics(); case "em_final_classification": return getEmFinalClassification(); case "em_start_model": return getEmStartModel(); case "em_software": return getEmSoftware(); case "em_euler_angle_assignment": return getEmEulerAngleAssignment(); case "em_ctf_correction": return getEmCtfCorrection(); case "em_volume_selection": return getEmVolumeSelection(); case "em_3d_crystal_entity": return getEm3dCrystalEntity(); case "em_2d_crystal_entity": return getEm2dCrystalEntity(); case "em_image_processing": return getEmImageProcessing(); case "em_particle_selection": return getEmParticleSelection(); case "em_map": return getEmMap(); case "em_fsc_curve": return getEmFscCurve(); case "em_interpret_figure": return getEmInterpretFigure(); case "em_layer_lines": return getEmLayerLines(); case "em_structure_factors": return getEmStructureFactors(); case "em_depositor_info": return getEmDepositorInfo(); case "em_map_depositor_info": return getEmMapDepositorInfo(); case "em_mask_depositor_info": return getEmMaskDepositorInfo(); case "em_figure_depositor_info": return getEmFigureDepositorInfo(); case "em_layer_lines_depositor_info": return getEmLayerLinesDepositorInfo(); case "em_motion_correction": return getEmMotionCorrection(); case "em_structure_factors_depositor_info": return getEmStructureFactorsDepositorInfo(); case "pdbx_seq_map_depositor_info": return getPdbxSeqMapDepositorInfo(); case "pdbx_chem_comp_depositor_info": return getPdbxChemCompDepositorInfo(); case "pdbx_struct_ref_seq_depositor_info": return getPdbxStructRefSeqDepositorInfo(); case "pdbx_struct_ref_seq_dif_depositor_info": return getPdbxStructRefSeqDifDepositorInfo(); case "pdbx_struct_assembly_prop_depositor_info": return getPdbxStructAssemblyPropDepositorInfo(); case "pdbx_struct_assembly_depositor_info": return getPdbxStructAssemblyDepositorInfo(); case "pdbx_struct_assembly_gen_depositor_info": return getPdbxStructAssemblyGenDepositorInfo(); case "pdbx_struct_oper_list_depositor_info": return getPdbxStructOperListDepositorInfo(); case "pdbx_point_symmetry_depositor_info": return getPdbxPointSymmetryDepositorInfo(); case "pdbx_helical_symmetry_depositor_info": return getPdbxHelicalSymmetryDepositorInfo(); case "pdbx_struct_assembly_auth_evidence_depositor_info": return getPdbxStructAssemblyAuthEvidenceDepositorInfo(); case "pdbx_solvent_atom_site_mapping": return getPdbxSolventAtomSiteMapping(); case "pdbx_molecule_features_depositor_info": return getPdbxMoleculeFeaturesDepositorInfo(); case "pdbx_chem_comp_instance_depositor_info": return getPdbxChemCompInstanceDepositorInfo(); case "pdbx_depui_status_flags": return getPdbxDepuiStatusFlags(); case "pdbx_depui_upload": return getPdbxDepuiUpload(); case "pdbx_depui_validation_status_flags": return getPdbxDepuiValidationStatusFlags(); case "pdbx_chem_comp_upload_depositor_info": return getPdbxChemCompUploadDepositorInfo(); case "pdbx_depui_entity_status_flags": return getPdbxDepuiEntityStatusFlags(); case "pdbx_depui_entity_features": return getPdbxDepuiEntityFeatures(); case "pdbx_deposition_message_info": return getPdbxDepositionMessageInfo(); case "pdbx_deposition_message_file_reference": return getPdbxDepositionMessageFileReference(); case "pdbx_depui_entry_details": return getPdbxDepuiEntryDetails(); case "pdbx_data_processing_status": return getPdbxDataProcessingStatus(); case "pdbx_entity_instance_feature": return getPdbxEntityInstanceFeature(); case "pdbx_entity_src_gen_depositor_info": return getPdbxEntitySrcGenDepositorInfo(); case "pdbx_chem_comp_model": return getPdbxChemCompModel(); case "pdbx_chem_comp_model_atom": return getPdbxChemCompModelAtom(); case "pdbx_chem_comp_model_bond": return getPdbxChemCompModelBond(); case "pdbx_chem_comp_model_feature": return getPdbxChemCompModelFeature(); case "pdbx_chem_comp_model_descriptor": return getPdbxChemCompModelDescriptor(); case "pdbx_chem_comp_model_audit": return getPdbxChemCompModelAudit(); case "pdbx_chem_comp_model_reference": return getPdbxChemCompModelReference(); case "pdbx_view_category_group": return getPdbxViewCategoryGroup(); case "pdbx_view_category": return getPdbxViewCategory(); case "pdbx_view_item": return getPdbxViewItem(); case "pdbx_coord": return getPdbxCoord(); case "pdbx_connect": return getPdbxConnect(); case "pdbx_connect_type": return getPdbxConnectType(); case "pdbx_connect_modification": return getPdbxConnectModification(); case "pdbx_connect_atom": return getPdbxConnectAtom(); case "pdbx_database_PDB_master": return getPdbxDatabasePDBMaster(); case "pdbx_database_pdb_omit": return getPdbxDatabasePdbOmit(); case "pdbx_dbref": return getPdbxDbref(); case "pdbx_drug_info": return getPdbxDrugInfo(); case "pdbx_inhibitor_info": return getPdbxInhibitorInfo(); case "pdbx_ion_info": return getPdbxIonInfo(); case "pdbx_hybrid": return getPdbxHybrid(); case "pdbx_na_strand_info": return getPdbxNaStrandInfo(); case "pdbx_nonstandard_list": return getPdbxNonstandardList(); case "pdbx_pdb_compnd": return getPdbxPdbCompnd(); case "pdbx_pdb_source": return getPdbxPdbSource(); case "pdbx_protein_info": return getPdbxProteinInfo(); case "pdbx_solvent_info": return getPdbxSolventInfo(); case "pdbx_source": return getPdbxSource(); case "pdbx_struct_biol_func": return getPdbxStructBiolFunc(); case "pdbx_struct_pack_gen": return getPdbxStructPackGen(); case "pdbx_trna_info": return getPdbxTrnaInfo(); case "pdbx_unpair": return getPdbxUnpair(); case "pdbx_refine_ls_restr_ncs": return getPdbxRefineLsRestrNcs(); case "pdbx_struct_ncs_virus_gen": return getPdbxStructNcsVirusGen(); case "pdbx_sequence_annotation": return getPdbxSequenceAnnotation(); case "pdbx_post_process_details": return getPdbxPostProcessDetails(); case "pdbx_post_process_status": return getPdbxPostProcessStatus(); case "pdbx_struct_link": return getPdbxStructLink(); case "pdbx_missing_residue_list": return getPdbxMissingResidueList(); case "pdbx_data_processing_cell": return getPdbxDataProcessingCell(); case "pdbx_data_processing_reflns": return getPdbxDataProcessingReflns(); case "pdbx_data_processing_detector": return getPdbxDataProcessingDetector(); case "pdbx_chem_comp_nonstandard": return getPdbxChemCompNonstandard(); case "pdbx_entity_poly_protein_class": return getPdbxEntityPolyProteinClass(); case "pdbx_entity_name_taxonomy_tree": return getPdbxEntityNameTaxonomyTree(); case "pdbx_entity_name_taxonomy": return getPdbxEntityNameTaxonomy(); case "pdbx_entity_name_instance": return getPdbxEntityNameInstance(); case "pdbx_tableinfo": return getPdbxTableinfo(); case "pdbx_columninfo": return getPdbxColumninfo(); case "pdbx_val_angle": return getPdbxValAngle(); case "pdbx_val_bond": return getPdbxValBond(); case "pdbx_val_contact": return getPdbxValContact(); case "pdbx_val_sym_contact": return getPdbxValSymContact(); case "pdbx_rmch_outlier": return getPdbxRmchOutlier(); case "pdbx_missing_atom_poly": return getPdbxMissingAtomPoly(); case "pdbx_missing_atom_nonpoly": return getPdbxMissingAtomNonpoly(); case "pdbx_val_chiral": return getPdbxValChiral(); case "pdbx_atlas": return getPdbxAtlas(); case "pdbx_summary_flags": return getPdbxSummaryFlags(); case "pdbx_entity_func_bind_mode": return getPdbxEntityFuncBindMode(); case "pdbx_entity_func_enzyme": return getPdbxEntityFuncEnzyme(); case "pdbx_entity_func_regulatory": return getPdbxEntityFuncRegulatory(); case "pdbx_entity_func_structural": return getPdbxEntityFuncStructural(); case "pdbx_entity_func_other": return getPdbxEntityFuncOther(); case "pdbx_entity_poly_domain": return getPdbxEntityPolyDomain(); case "pdbx_na_struct_keywds": return getPdbxNaStructKeywds(); case "pdbx_entity_poly_na_type": return getPdbxEntityPolyNaType(); case "pdbx_entity_poly_na_nonstandard": return getPdbxEntityPolyNaNonstandard(); case "pdbx_virtual_angle": return getPdbxVirtualAngle(); case "pdbx_virtual_bond": return getPdbxVirtualBond(); case "pdbx_virtual_torsion": return getPdbxVirtualTorsion(); case "pdbx_sequence_pattern": return getPdbxSequencePattern(); case "pdbx_stereochemistry": return getPdbxStereochemistry(); case "pdbx_rms_devs_covalent": return getPdbxRmsDevsCovalent(); case "pdbx_rms_devs_cov_by_monomer": return getPdbxRmsDevsCovByMonomer(); case "pdbx_sugar_phosphate_geometry": return getPdbxSugarPhosphateGeometry(); case "pdbx_nmr_computing": return getPdbxNmrComputing(); case "pdbx_audit_conform_extension": return getPdbxAuditConformExtension(); case "pdbx_dcc_mapman": return getPdbxDccMapman(); case "pdbx_dcc_rscc_mapman": return getPdbxDccRsccMapman(); case "pdbx_dcc_rscc_mapman_overall": return getPdbxDccRsccMapmanOverall(); case "pdbx_dcc_density": return getPdbxDccDensity(); case "pdbx_dcc_geometry": return getPdbxDccGeometry(); case "pdbx_dcc_density_corr": return getPdbxDccDensityCorr(); case "pdbx_dcc_map": return getPdbxDccMap(); case "pdbx_deposit_group": return getPdbxDepositGroup(); case "pdbx_deposit_group_index": return getPdbxDepositGroupIndex(); case "pdbx_struct_assembly_auth_evidence": return getPdbxStructAssemblyAuthEvidence(); case "pdbx_struct_assembly_auth_classification": return getPdbxStructAssemblyAuthClassification(); case "pdbx_crystal_alignment": return getPdbxCrystalAlignment(); case "pdbx_audit_revision_history": return getPdbxAuditRevisionHistory(); case "pdbx_audit_revision_group": return getPdbxAuditRevisionGroup(); case "pdbx_audit_revision_category": return getPdbxAuditRevisionCategory(); case "pdbx_audit_revision_details": return getPdbxAuditRevisionDetails(); case "pdbx_audit_revision_item": return getPdbxAuditRevisionItem(); case "pdbx_supporting_exp_data_set": return getPdbxSupportingExpDataSet(); case "pdbx_database_doi": return getPdbxDatabaseDoi(); case "pdbx_audit_conform": return getPdbxAuditConform(); case "pdbx_serial_crystallography_measurement": return getPdbxSerialCrystallographyMeasurement(); case "pdbx_serial_crystallography_sample_delivery": return getPdbxSerialCrystallographySampleDelivery(); case "pdbx_serial_crystallography_sample_delivery_injection": return getPdbxSerialCrystallographySampleDeliveryInjection(); case "pdbx_serial_crystallography_sample_delivery_fixed_target": return getPdbxSerialCrystallographySampleDeliveryFixedTarget(); case "pdbx_serial_crystallography_data_reduction": return getPdbxSerialCrystallographyDataReduction(); case "pdbx_audit_support": return getPdbxAuditSupport(); case "pdbx_entity_branch_list": return getPdbxEntityBranchList(); case "pdbx_entity_branch_link": return getPdbxEntityBranchLink(); case "pdbx_entity_branch": return getPdbxEntityBranch(); case "pdbx_branch_scheme": return getPdbxBranchScheme(); case "pdbx_chem_comp_related": return getPdbxChemCompRelated(); case "pdbx_chem_comp_atom_related": return getPdbxChemCompAtomRelated(); case "pdbx_refln_signal_binning": return getPdbxReflnSignalBinning(); case "pdbx_sifts_xref_db": return getPdbxSiftsXrefDb(); case "pdbx_sifts_xref_db_segments": return getPdbxSiftsXrefDbSegments(); case "pdbx_sifts_unp_segments": return getPdbxSiftsUnpSegments(); case "pdbx_data_usage": return getPdbxDataUsage(); case "pdbx_entity_remapping": return getPdbxEntityRemapping(); case "pdbx_chain_remapping": return getPdbxChainRemapping(); case "pdbx_initial_refinement_model": return getPdbxInitialRefinementModel(); case "pdbx_investigation": return getPdbxInvestigation(); case "pdbx_chem_comp_pcm": return getPdbxChemCompPcm(); case "pdbx_modification_feature": return getPdbxModificationFeature(); case "pdbx_diffrn_batch": return getPdbxDiffrnBatch(); case "pdbx_diffrn_cell": return getPdbxDiffrnCell(); case "pdbx_diffrn_orientation": return getPdbxDiffrnOrientation(); case "pdbx_diffrn_batch_scan": return getPdbxDiffrnBatchScan(); case "pdbx_diffrn_detector_panel_mapping": return getPdbxDiffrnDetectorPanelMapping(); case "diffrn_scan": return getDiffrnScan(); case "diffrn_scan_axis": return getDiffrnScanAxis(); case "diffrn_scan_collection": return getDiffrnScanCollection(); case "diffrn_scan_frame": return getDiffrnScanFrame(); case "diffrn_scan_frame_axis": return getDiffrnScanFrameAxis(); case "array_intensities": return getArrayIntensities(); case "array_structure": return getArrayStructure(); case "array_data": return getArrayData(); case "array_structure_list": return getArrayStructureList(); case "array_structure_list_axis": return getArrayStructureListAxis(); case "array_structure_list_section": return getArrayStructureListSection(); case "diffrn_data_frame": return getDiffrnDataFrame(); case "diffrn_detector_axis": return getDiffrnDetectorAxis(); case "diffrn_detector_element": return getDiffrnDetectorElement(); case "ihm_entity_poly_segment": return getIhmEntityPolySegment(); case "ihm_starting_model_details": return getIhmStartingModelDetails(); case "ihm_starting_comparative_models": return getIhmStartingComparativeModels(); case "ihm_starting_computational_models": return getIhmStartingComputationalModels(); case "ihm_starting_model_seq_dif": return getIhmStartingModelSeqDif(); case "ihm_model_representation": return getIhmModelRepresentation(); case "ihm_model_representation_details": return getIhmModelRepresentationDetails(); case "ihm_struct_assembly_details": return getIhmStructAssemblyDetails(); case "ihm_struct_assembly": return getIhmStructAssembly(); case "ihm_struct_assembly_class": return getIhmStructAssemblyClass(); case "ihm_struct_assembly_class_link": return getIhmStructAssemblyClassLink(); case "ihm_modeling_protocol": return getIhmModelingProtocol(); case "ihm_modeling_protocol_details": return getIhmModelingProtocolDetails(); case "ihm_multi_state_modeling": return getIhmMultiStateModeling(); case "ihm_multi_state_model_group_link": return getIhmMultiStateModelGroupLink(); case "ihm_ordered_model": return getIhmOrderedModel(); case "ihm_ordered_ensemble": return getIhmOrderedEnsemble(); case "ihm_modeling_post_process": return getIhmModelingPostProcess(); case "ihm_ensemble_info": return getIhmEnsembleInfo(); case "ihm_ensemble_sub_sample": return getIhmEnsembleSubSample(); case "ihm_model_list": return getIhmModelList(); case "ihm_model_group": return getIhmModelGroup(); case "ihm_model_group_link": return getIhmModelGroupLink(); case "ihm_model_representative": return getIhmModelRepresentative(); case "ihm_dataset_list": return getIhmDatasetList(); case "ihm_dataset_group": return getIhmDatasetGroup(); case "ihm_dataset_group_link": return getIhmDatasetGroupLink(); case "ihm_related_datasets": return getIhmRelatedDatasets(); case "ihm_data_transformation": return getIhmDataTransformation(); case "ihm_dataset_related_db_reference": return getIhmDatasetRelatedDbReference(); case "ihm_external_reference_info": return getIhmExternalReferenceInfo(); case "ihm_external_files": return getIhmExternalFiles(); case "ihm_dataset_external_reference": return getIhmDatasetExternalReference(); case "ihm_localization_density_files": return getIhmLocalizationDensityFiles(); case "ihm_predicted_contact_restraint": return getIhmPredictedContactRestraint(); case "ihm_hydroxyl_radical_fp_restraint": return getIhmHydroxylRadicalFpRestraint(); case "ihm_chemical_component_descriptor": return getIhmChemicalComponentDescriptor(); case "ihm_probe_list": return getIhmProbeList(); case "ihm_poly_probe_position": return getIhmPolyProbePosition(); case "ihm_poly_probe_conjugate": return getIhmPolyProbeConjugate(); case "ihm_ligand_probe": return getIhmLigandProbe(); case "ihm_epr_restraint": return getIhmEprRestraint(); case "ihm_cross_link_list": return getIhmCrossLinkList(); case "ihm_cross_link_restraint": return getIhmCrossLinkRestraint(); case "ihm_cross_link_pseudo_site": return getIhmCrossLinkPseudoSite(); case "ihm_cross_link_result": return getIhmCrossLinkResult(); case "ihm_cross_link_result_parameters": return getIhmCrossLinkResultParameters(); case "ihm_2dem_class_average_restraint": return getIhm2demClassAverageRestraint(); case "ihm_2dem_class_average_fitting": return getIhm2demClassAverageFitting(); case "ihm_3dem_restraint": return getIhm3demRestraint(); case "ihm_sas_restraint": return getIhmSasRestraint(); case "ihm_hdx_restraint": return getIhmHdxRestraint(); case "ihm_starting_model_coord": return getIhmStartingModelCoord(); case "ihm_sphere_obj_site": return getIhmSphereObjSite(); case "ihm_gaussian_obj_site": return getIhmGaussianObjSite(); case "ihm_gaussian_obj_ensemble": return getIhmGaussianObjEnsemble(); case "ihm_pseudo_site": return getIhmPseudoSite(); case "ihm_residues_not_modeled": return getIhmResiduesNotModeled(); case "ihm_feature_list": return getIhmFeatureList(); case "ihm_pseudo_site_feature": return getIhmPseudoSiteFeature(); case "ihm_poly_atom_feature": return getIhmPolyAtomFeature(); case "ihm_poly_residue_feature": return getIhmPolyResidueFeature(); case "ihm_non_poly_feature": return getIhmNonPolyFeature(); case "ihm_interface_residue_feature": return getIhmInterfaceResidueFeature(); case "ihm_derived_distance_restraint": return getIhmDerivedDistanceRestraint(); case "ihm_derived_angle_restraint": return getIhmDerivedAngleRestraint(); case "ihm_derived_dihedral_restraint": return getIhmDerivedDihedralRestraint(); case "ihm_geometric_object_list": return getIhmGeometricObjectList(); case "ihm_geometric_object_center": return getIhmGeometricObjectCenter(); case "ihm_geometric_object_transformation": return getIhmGeometricObjectTransformation(); case "ihm_geometric_object_sphere": return getIhmGeometricObjectSphere(); case "ihm_geometric_object_torus": return getIhmGeometricObjectTorus(); case "ihm_geometric_object_half_torus": return getIhmGeometricObjectHalfTorus(); case "ihm_geometric_object_axis": return getIhmGeometricObjectAxis(); case "ihm_geometric_object_plane": return getIhmGeometricObjectPlane(); case "ihm_geometric_object_distance_restraint": return getIhmGeometricObjectDistanceRestraint(); case "ihm_entry_collection": return getIhmEntryCollection(); case "ihm_entry_collection_mapping": return getIhmEntryCollectionMapping(); case "ihm_multi_state_scheme": return getIhmMultiStateScheme(); case "ihm_multi_state_scheme_connectivity": return getIhmMultiStateSchemeConnectivity(); case "ihm_kinetic_rate": return getIhmKineticRate(); case "ihm_relaxation_time": return getIhmRelaxationTime(); case "ihm_relaxation_time_multi_state_scheme": return getIhmRelaxationTimeMultiStateScheme(); case "ma_model_list": return getMaModelList(); case "ma_model_group": return getMaModelGroup(); case "ma_model_group_link": return getMaModelGroupLink(); case "ma_model_representative": return getMaModelRepresentative(); case "ma_template_details": return getMaTemplateDetails(); case "ma_template_poly": return getMaTemplatePoly(); case "ma_template_non_poly": return getMaTemplateNonPoly(); case "ma_template_branched": return getMaTemplateBranched(); case "ma_template_poly_segment": return getMaTemplatePolySegment(); case "ma_template_ref_db_details": return getMaTemplateRefDbDetails(); case "ma_template_customized": return getMaTemplateCustomized(); case "ma_template_trans_matrix": return getMaTemplateTransMatrix(); case "ma_target_entity": return getMaTargetEntity(); case "ma_target_entity_instance": return getMaTargetEntityInstance(); case "ma_target_ref_db_details": return getMaTargetRefDbDetails(); case "ma_target_template_poly_mapping": return getMaTargetTemplatePolyMapping(); case "ma_struct_assembly": return getMaStructAssembly(); case "ma_struct_assembly_details": return getMaStructAssemblyDetails(); case "ma_alignment_info": return getMaAlignmentInfo(); case "ma_alignment_details": return getMaAlignmentDetails(); case "ma_alignment": return getMaAlignment(); case "ma_template_coord": return getMaTemplateCoord(); case "ma_data": return getMaData(); case "ma_data_group": return getMaDataGroup(); case "ma_data_ref_db": return getMaDataRefDb(); case "ma_coevolution_seq_db_ref": return getMaCoevolutionSeqDbRef(); case "ma_coevolution_msa": return getMaCoevolutionMsa(); case "ma_coevolution_msa_details": return getMaCoevolutionMsaDetails(); case "ma_restraints": return getMaRestraints(); case "ma_distance_restraints": return getMaDistanceRestraints(); case "ma_angle_restraints": return getMaAngleRestraints(); case "ma_dihedral_restraints": return getMaDihedralRestraints(); case "ma_restraints_group": return getMaRestraintsGroup(); case "ma_protocol_step": return getMaProtocolStep(); case "ma_software_group": return getMaSoftwareGroup(); case "ma_software_parameter": return getMaSoftwareParameter(); case "ma_poly_template_library_details": return getMaPolyTemplateLibraryDetails(); case "ma_poly_template_library_list": return getMaPolyTemplateLibraryList(); case "ma_poly_template_library_components": return getMaPolyTemplateLibraryComponents(); case "ma_qa_metric": return getMaQaMetric(); case "ma_qa_metric_global": return getMaQaMetricGlobal(); case "ma_qa_metric_local": return getMaQaMetricLocal(); case "ma_qa_metric_local_pairwise": return getMaQaMetricLocalPairwise(); case "ma_feature_list": return getMaFeatureList(); case "ma_atom_feature": return getMaAtomFeature(); case "ma_poly_residue_feature": return getMaPolyResidueFeature(); case "ma_entity_instance_feature": return getMaEntityInstanceFeature(); case "ma_qa_metric_feature": return getMaQaMetricFeature(); case "ma_qa_metric_feature_pairwise": return getMaQaMetricFeaturePairwise(); case "ma_entry_associated_files": return getMaEntryAssociatedFiles(); case "ma_associated_archive_file_details": return getMaAssociatedArchiveFileDetails(); case "ma_chem_comp_descriptor": return getMaChemCompDescriptor(); default: return new DelegatingCategory(category); } } /** * Data items in the ATOM_SITE category record details about * the atom sites in a macromolecular crystal structure, such as * the positional coordinates, atomic displacement parameters, * magnetic moments and directions. * * The data items for describing anisotropic atomic * displacement factors are only used if the corresponding items * are not given in the ATOM_SITE_ANISOTROP category. * * wwPDB recommends wwPDB-assigned residue number, residue ID, * and chain ID, _atom_site.auth_seq_id _atom_site.auth_comp_id, and * _atom_site.auth_asym_id, respectively, to be used for publication * materials. * @return AtomSite */ public AtomSite getAtomSite() { return delegate.getCategory("atom_site", AtomSite::new); } /** * Data items in the ATOM_SITE_ANISOTROP category record details * about anisotropic displacement parameters. * If the ATOM_SITE_ANISOTROP category is used for storing these * data, the corresponding ATOM_SITE data items are not used. * @return AtomSiteAnisotrop */ public AtomSiteAnisotrop getAtomSiteAnisotrop() { return delegate.getCategory("atom_site_anisotrop", AtomSiteAnisotrop::new); } /** * Data items in the ATOM_SITES category record details about * the crystallographic cell and cell transformations, which are * common to all atom sites. * @return AtomSites */ public AtomSites getAtomSites() { return delegate.getCategory("atom_sites", AtomSites::new); } /** * Data items in the ATOM_SITES_ALT category record details * about the structural ensembles that should be generated from * atom sites or groups of atom sites that are modelled in * alternative conformations in this data block. * @return AtomSitesAlt */ public AtomSitesAlt getAtomSitesAlt() { return delegate.getCategory("atom_sites_alt", AtomSitesAlt::new); } /** * Data items in the ATOM_SITES_ALT_ENS category record details * about the ensemble structure generated from atoms with various * alternative conformation IDs. * @return AtomSitesAltEns */ public AtomSitesAltEns getAtomSitesAltEns() { return delegate.getCategory("atom_sites_alt_ens", AtomSitesAltEns::new); } /** * Data items in the ATOM_SITES_ALT_GEN category record details * about the interpretation of multiple conformations in the * structure. * @return AtomSitesAltGen */ public AtomSitesAltGen getAtomSitesAltGen() { return delegate.getCategory("atom_sites_alt_gen", AtomSitesAltGen::new); } /** * Data items in the ATOM_SITES_FOOTNOTE category record detailed * comments about an atom site or a group of atom sites. * @return AtomSitesFootnote */ public AtomSitesFootnote getAtomSitesFootnote() { return delegate.getCategory("atom_sites_footnote", AtomSitesFootnote::new); } /** * Data items in the ATOM_TYPE category record details about the * properties of the atoms that occupy the atom sites, such as the * atomic scattering factors. * @return AtomType */ public AtomType getAtomType() { return delegate.getCategory("atom_type", AtomType::new); } /** * Data items in the AUDIT category record details about the * creation and subsequent updating of the data block. * * Note that these items apply only to the creation and updating of * the data block, and should not be confused with the data items * in the JOURNAL category that record different stages in the * publication of the material in the data block. * @return Audit */ public Audit getAudit() { return delegate.getCategory("audit", Audit::new); } /** * Data items in the AUDIT_AUTHOR category record details about * the author(s) of the data block. * @return AuditAuthor */ public AuditAuthor getAuditAuthor() { return delegate.getCategory("audit_author", AuditAuthor::new); } /** * Data items in the AUDIT_CONFORM category describe the * dictionary versions against which the data names appearing in * the current data block are conformant. * @return AuditConform */ public AuditConform getAuditConform() { return delegate.getCategory("audit_conform", AuditConform::new); } /** * Data items in the AUDIT_CONTACT_AUTHOR category record details * about the name and address of the author to be contacted * concerning the content of this data block. * @return AuditContactAuthor */ public AuditContactAuthor getAuditContactAuthor() { return delegate.getCategory("audit_contact_author", AuditContactAuthor::new); } /** * Data items in the CELL category record details about the * crystallographic cell parameters. * @return Cell */ public Cell getCell() { return delegate.getCategory("cell", Cell::new); } /** * Data items in the CELL_MEASUREMENT category record details * about the measurement of the crystallographic cell parameters. * @return CellMeasurement */ public CellMeasurement getCellMeasurement() { return delegate.getCategory("cell_measurement", CellMeasurement::new); } /** * Data items in the CELL_MEASUREMENT_REFLN category record * details about the reflections used to determine the * crystallographic cell parameters. * * The CELL_MEASUREMENT_REFLN data items would in general be used * only for diffractometer data. * @return CellMeasurementRefln */ public CellMeasurementRefln getCellMeasurementRefln() { return delegate.getCategory("cell_measurement_refln", CellMeasurementRefln::new); } /** * Data items in the CHEM_COMP category give details about each * of the chemical components from which the relevant chemical * structures can be constructed, such as name, mass or charge. * * The related categories CHEM_COMP_ATOM, CHEM_COMP_BOND, * CHEM_COMP_ANGLE etc. describe the detailed geometry of these * chemical components. * @return ChemComp */ public ChemComp getChemComp() { return delegate.getCategory("chem_comp", ChemComp::new); } /** * Data items in the CHEM_COMP_ANGLE category record details about * angles in a chemical component. Angles are designated by three * atoms, with the second atom forming the vertex of the angle. * Target values may be specified as angles in degrees, as a * distance between the first and third atoms, or both. * @return ChemCompAngle */ public ChemCompAngle getChemCompAngle() { return delegate.getCategory("chem_comp_angle", ChemCompAngle::new); } /** * Data items in the CHEM_COMP_ATOM category record details about * the atoms in a chemical component. Specifying the atomic * coordinates for the components in this category is an * alternative to specifying the structure of the component * via bonds, angles, planes etc. in the appropriate * CHEM_COMP subcategories. * @return ChemCompAtom */ public ChemCompAtom getChemCompAtom() { return delegate.getCategory("chem_comp_atom", ChemCompAtom::new); } /** * Data items in the CHEM_COMP_BOND category record details about * the bonds between atoms in a chemical component. Target values * may be specified as bond orders, as a distance between the two * atoms, or both. * @return ChemCompBond */ public ChemCompBond getChemCompBond() { return delegate.getCategory("chem_comp_bond", ChemCompBond::new); } /** * Data items in the CHEM_COMP_CHIR category provide details about * the chiral centres in a chemical component. The atoms bonded * to the chiral atom are specified in the CHEM_COMP_CHIR_ATOM * category. * @return ChemCompChir */ public ChemCompChir getChemCompChir() { return delegate.getCategory("chem_comp_chir", ChemCompChir::new); } /** * Data items in the CHEM_COMP_CHIR_ATOM category enumerate the * atoms bonded to a chiral atom within a chemical component. * @return ChemCompChirAtom */ public ChemCompChirAtom getChemCompChirAtom() { return delegate.getCategory("chem_comp_chir_atom", ChemCompChirAtom::new); } /** * Data items in the CHEM_COMP_LINK category give details about * the links between chemical components. * @return ChemCompLink */ public ChemCompLink getChemCompLink() { return delegate.getCategory("chem_comp_link", ChemCompLink::new); } /** * Data items in the CHEM_COMP_PLANE category provide identifiers * for the planes in a chemical component. The atoms in the plane * are specified in the CHEM_COMP_PLANE_ATOM category. * @return ChemCompPlane */ public ChemCompPlane getChemCompPlane() { return delegate.getCategory("chem_comp_plane", ChemCompPlane::new); } /** * Data items in the CHEM_COMP_PLANE_ATOM category enumerate the * atoms in a plane within a chemical component. * @return ChemCompPlaneAtom */ public ChemCompPlaneAtom getChemCompPlaneAtom() { return delegate.getCategory("chem_comp_plane_atom", ChemCompPlaneAtom::new); } /** * Data items in the CHEM_COMP_TOR category record details about * the torsion angles in a chemical component. As torsion angles * can have more than one target value, the target values are * specified in the CHEM_COMP_TOR_VALUE category. * @return ChemCompTor */ public ChemCompTor getChemCompTor() { return delegate.getCategory("chem_comp_tor", ChemCompTor::new); } /** * Data items in the CHEM_COMP_TOR_VALUE category record details * about the target values for the torsion angles enumerated in the * CHEM_COMP_TOR list. Target values may be specified as angles * in degrees, as a distance between the first and fourth atoms, or * both. * @return ChemCompTorValue */ public ChemCompTorValue getChemCompTorValue() { return delegate.getCategory("chem_comp_tor_value", ChemCompTorValue::new); } /** * Data items in the CHEM_LINK category give details about * the links between chemical components. * @return ChemLink */ public ChemLink getChemLink() { return delegate.getCategory("chem_link", ChemLink::new); } /** * Data items in the CHEM_LINK_ANGLE category record details * about angles in a link between chemical components. * @return ChemLinkAngle */ public ChemLinkAngle getChemLinkAngle() { return delegate.getCategory("chem_link_angle", ChemLinkAngle::new); } /** * Data items in the CHEM_LINK_BOND category record details about * bonds in a link between components in the chemical structure. * @return ChemLinkBond */ public ChemLinkBond getChemLinkBond() { return delegate.getCategory("chem_link_bond", ChemLinkBond::new); } /** * Data items in the CHEM_LINK_CHIR category provide details about * the chiral centres in a link between two chemical components. * The atoms bonded to the chiral atom are specified in the * CHEM_LINK_CHIR_ATOM category. * @return ChemLinkChir */ public ChemLinkChir getChemLinkChir() { return delegate.getCategory("chem_link_chir", ChemLinkChir::new); } /** * Data items in the CHEM_LINK_CHIR_ATOM category enumerate the * atoms bonded to a chiral atom in a link between two * chemical components. * @return ChemLinkChirAtom */ public ChemLinkChirAtom getChemLinkChirAtom() { return delegate.getCategory("chem_link_chir_atom", ChemLinkChirAtom::new); } /** * Data items in the CHEM_LINK_PLANE category provide identifiers * for the planes in a link between two chemical components. * The atoms in the plane are specified in the CHEM_LINK_PLANE_ATOM * category. * @return ChemLinkPlane */ public ChemLinkPlane getChemLinkPlane() { return delegate.getCategory("chem_link_plane", ChemLinkPlane::new); } /** * Data items in the CHEM_LINK_PLANE_ATOM category enumerate the * atoms in a plane in a link between two chemical components. * @return ChemLinkPlaneAtom */ public ChemLinkPlaneAtom getChemLinkPlaneAtom() { return delegate.getCategory("chem_link_plane_atom", ChemLinkPlaneAtom::new); } /** * Data items in the CHEM_LINK_TOR category record details about * the torsion angles in a link between two chemical components. * As torsion angles can have more than one target value, the * target values are specified in the CHEM_LINK_TOR_VALUE category. * @return ChemLinkTor */ public ChemLinkTor getChemLinkTor() { return delegate.getCategory("chem_link_tor", ChemLinkTor::new); } /** * Data items in the CHEM_LINK_TOR_VALUE category record details * about the target values for the torsion angles enumerated in the * CHEM_LINK_TOR list. Target values may be specified as angles * in degrees, as a distance between the first and fourth atoms, or * both. * @return ChemLinkTorValue */ public ChemLinkTorValue getChemLinkTorValue() { return delegate.getCategory("chem_link_tor_value", ChemLinkTorValue::new); } /** * Data items in the CHEMICAL category would not in general be * used in a macromolecular CIF. See instead the ENTITY data * items. * * Data items in the CHEMICAL category record details about the * composition and chemical properties of the compounds. The * formula data items must agree with those that specify the * density, unit-cell and Z values. * @return Chemical */ public Chemical getChemical() { return delegate.getCategory("chemical", Chemical::new); } /** * Data items in the CHEMICAL_CONN_ATOM category would not, in * general, be used in a macromolecular CIF. See instead the * ENTITY data items. * * Data items in the CHEMICAL_CONN_ATOM and CHEMICAL_CONN_BOND * categories record details about the two-dimensional (2D) * chemical structure of the molecular species. They allow * a 2D chemical diagram to be reconstructed for use in a * publication or in a database search for structural and * substructural relationships. * * The CHEMICAL_CONN_ATOM data items provide information about the * chemical properties of the atoms in the structure. In cases * where crystallographic and molecular symmetry elements coincide, * they must also contain symmetry-generated atoms, so that the * CHEMICAL_CONN_ATOM and CHEMICAL_CONN_BOND data items will always * describe a complete chemical entity. * @return ChemicalConnAtom */ public ChemicalConnAtom getChemicalConnAtom() { return delegate.getCategory("chemical_conn_atom", ChemicalConnAtom::new); } /** * Data items in the CHEMICAL_CONN_BOND category would not, in * general, be used in a macromolecular CIF. See instead the * ENTITY data items. * * Data items in the CHEMICAL_CONN_ATOM and CHEMICAL_CONN_BOND * categories record details about the two-dimensional (2D) * chemical structure of the molecular species. They allow a * 2D chemical diagram to be reconstructed for use in a * publication or in a database search for structural and * substructural relationships. * * The CHEMICAL_CONN_BOND data items specify the connections * between the atoms in the CHEMICAL_CONN_ATOM list and the nature * of the chemical bond between these atoms. * @return ChemicalConnBond */ public ChemicalConnBond getChemicalConnBond() { return delegate.getCategory("chemical_conn_bond", ChemicalConnBond::new); } /** * Data items in the CHEMICAL_FORMULA category would not, in * general, be used in a macromolecular CIF. See instead the * ENTITY data items. * * Data items in the CHEMICAL_FORMULA category specify the * composition and chemical properties of the compound. The formula * data items must agree with those that specify the density, * unit-cell and Z values. * * The following rules apply to the construction of the data items * _chemical_formula.analytical, _chemical_formula.structural and * _chemical_formula.sum. For the data item * _chemical_formula.moiety, the formula construction is broken up * into residues or moieties, i.e. groups of atoms that form a * molecular unit or molecular ion. The rules given below apply * within each moiety but different requirements apply to the way * that moieties are connected (see _chemical_formula.moiety). * * (1) Only recognized element symbols may be used. * * (2) Each element symbol is followed by a 'count' number. A count * of '1' may be omitted. * * (3) A space or parenthesis must separate each cluster of (element * symbol + count). * * (4) Where a group of elements is enclosed in parentheses, the * multiplier for the group must follow the closing parenthesis. * That is, all element and group multipliers are assumed to be * printed as subscripted numbers. (An exception to this rule * exists for _chemical_formula.moiety formulae where pre- and * post-multipliers are permitted for molecular units.) * * (5) Unless the elements are ordered in a manner that corresponds * to their chemical structure, as in * _chemical_formula.structural, the order of the elements within * any group or moiety should be: C, then H, then the other * elements in alphabetical order of their symbol. This is the * 'Hill' system used by Chemical Abstracts. This ordering is * used in _chemical_formula.moiety and _chemical_formula.sum. * @return ChemicalFormula */ public ChemicalFormula getChemicalFormula() { return delegate.getCategory("chemical_formula", ChemicalFormula::new); } /** * Data items in the CITATION category record details about the * literature cited as being relevant to the contents of the data * block. * @return Citation */ public Citation getCitation() { return delegate.getCategory("citation", Citation::new); } /** * Data items in the CITATION_AUTHOR category record details * about the authors associated with the citations in the * CITATION list. * @return CitationAuthor */ public CitationAuthor getCitationAuthor() { return delegate.getCategory("citation_author", CitationAuthor::new); } /** * Data items in the CITATION_EDITOR category record details * about the editors associated with the books or book chapters * cited in the CITATION list. * @return CitationEditor */ public CitationEditor getCitationEditor() { return delegate.getCategory("citation_editor", CitationEditor::new); } /** * Data items in the COMPUTING category record details about the * computer programs used in the crystal structure analysis. * * Data items in this category would not, in general, be used in * a macromolecular CIF. The category SOFTWARE, which allows * a more detailed description of computer programs and * their attributes to be given, would be used instead. * @return Computing */ public Computing getComputing() { return delegate.getCategory("computing", Computing::new); } /** * Data items in the DATABASE category have been superseded by * data items in the DATABASE_2 category. They are included * here only for compliance with older CIFs. * @return Database */ public Database getDatabase() { return delegate.getCategory("database", Database::new); } /** * Data items in the DATABASE_2 category record details about the * database identifiers of the data block. * * These data items are assigned by database managers and should * only appear in a data block if they originate from that source. * * The name of this category, DATABASE_2, arose because the * category name DATABASE was already in use in the core CIF * dictionary, but was used differently from the way it needed * to be used in the mmCIF dictionary. Since CIF data names * cannot be changed once they have been adopted, a new category * had to be created. * @return Database2 */ public Database2 getDatabase2() { return delegate.getCategory("database_2", Database2::new); } /** * Data items in the DATABASE_PDB_CAVEAT category record details * about features of the data block flagged as 'caveats' by the * Protein Data Bank (PDB). * * These data items are included only for consistency with PDB * format files. They should appear in a data block only if that * data block was created by reformatting a PDB format file. * @return DatabasePDBCaveat */ public DatabasePDBCaveat getDatabasePDBCaveat() { return delegate.getCategory("database_PDB_caveat", DatabasePDBCaveat::new); } /** * The DATABASE_PDB_MATRIX category provides placeholders for * transformation matrices and vectors used by the Protein Data * Bank (PDB). * * These data items are included only for consistency with older * PDB format files. They should appear in a data block only if * that data block was created by reformatting a PDB format file. * @return DatabasePDBMatrix */ public DatabasePDBMatrix getDatabasePDBMatrix() { return delegate.getCategory("database_PDB_matrix", DatabasePDBMatrix::new); } /** * Data items in the DATABASE_PDB_REMARK category record details * about the data block as archived by the Protein Data Bank (PDB). * * Some data appearing in PDB REMARK records can be * algorithmically extracted into the appropriate data items * in the data block. * * These data items are included only for consistency with older * PDB format files. They should appear in a data block only if * that data block was created by reformatting a PDB format file. * * NOTE: These remark records in this category are not uniformly * annotated by the PDB and may not be consistent with * nomenclature or labeling used in the entry. * @return DatabasePDBRemark */ public DatabasePDBRemark getDatabasePDBRemark() { return delegate.getCategory("database_PDB_remark", DatabasePDBRemark::new); } /** * Data items in the DATABASE_PDB_REV category record details * about the history of the data block as archived by the Protein * Data Bank (PDB). * * These data items are assigned by the PDB database managers and * should only appear in a data block if they originate from that * source. * @return DatabasePDBRev */ public DatabasePDBRev getDatabasePDBRev() { return delegate.getCategory("database_PDB_rev", DatabasePDBRev::new); } /** * Data items in the DATABASE_PDB_REV_RECORD category record * details about specific record types that were changed in a * given revision of a PDB entry. * * These data items are assigned by the PDB database managers and * should only appear in a data block if they originate from that * source. * @return DatabasePDBRevRecord */ public DatabasePDBRevRecord getDatabasePDBRevRecord() { return delegate.getCategory("database_PDB_rev_record", DatabasePDBRevRecord::new); } /** * The DATABASE_PDB_TVECT category provides placeholders for * the TVECT matrices and vectors used by the Protein Data * Bank (PDB). * * These data items are included only for consistency with older * PDB format files. They should appear in a data block only if * the data block was created by reformatting a PDB format file. * @return DatabasePDBTvect */ public DatabasePDBTvect getDatabasePDBTvect() { return delegate.getCategory("database_PDB_tvect", DatabasePDBTvect::new); } /** * Data items in the DIFFRN category record details about the * diffraction data and their measurement. * @return Diffrn */ public Diffrn getDiffrn() { return delegate.getCategory("diffrn", Diffrn::new); } /** * Data items in the DIFFRN_ATTENUATOR category record details * about the diffraction attenuator scales employed. * @return DiffrnAttenuator */ public DiffrnAttenuator getDiffrnAttenuator() { return delegate.getCategory("diffrn_attenuator", DiffrnAttenuator::new); } /** * Data items in the DIFFRN_DETECTOR category describe the * detector used to measure the scattered radiation, including * any analyser and post-sample collimation. * @return DiffrnDetector */ public DiffrnDetector getDiffrnDetector() { return delegate.getCategory("diffrn_detector", DiffrnDetector::new); } /** * Data items in the DIFFRN_MEASUREMENT category record details * about the device used to orient and/or position the crystal * during data measurement and the manner in which the diffraction * data were measured. * @return DiffrnMeasurement */ public DiffrnMeasurement getDiffrnMeasurement() { return delegate.getCategory("diffrn_measurement", DiffrnMeasurement::new); } /** * Data items in the DIFFRN_ORIENT_MATRIX category record details * about the orientation matrix used in the measurement of the * diffraction data. * @return DiffrnOrientMatrix */ public DiffrnOrientMatrix getDiffrnOrientMatrix() { return delegate.getCategory("diffrn_orient_matrix", DiffrnOrientMatrix::new); } /** * Data items in the DIFFRN_ORIENT_REFLN category record details * about the reflections that define the orientation matrix used in * the measurement of the diffraction intensities. * @return DiffrnOrientRefln */ public DiffrnOrientRefln getDiffrnOrientRefln() { return delegate.getCategory("diffrn_orient_refln", DiffrnOrientRefln::new); } /** * Data items in the DIFFRN_RADIATION category describe * the radiation used in measuring the diffraction intensities, * its collimation and monochromatization before the sample. * * Post-sample treatment of the beam is described by data * items in the DIFFRN_DETECTOR category. * @return DiffrnRadiation */ public DiffrnRadiation getDiffrnRadiation() { return delegate.getCategory("diffrn_radiation", DiffrnRadiation::new); } /** * Data items in the DIFFRN_RADIATION_WAVELENGTH category * describe the wavelength of the radiation used to measure the * diffraction intensities. Items may be looped to identify * and assign weights to distinct components of a * polychromatic beam. * @return DiffrnRadiationWavelength */ public DiffrnRadiationWavelength getDiffrnRadiationWavelength() { return delegate.getCategory("diffrn_radiation_wavelength", DiffrnRadiationWavelength::new); } /** * Data items in the DIFFRN_REFLN category record details about * the intensities in the diffraction data set * identified by _diffrn_refln.diffrn_id. * * The DIFFRN_REFLN data items refer to individual intensity * measurements and must be included in looped lists. * * The DIFFRN_REFLNS data items specify the parameters that apply * to all intensity measurements in the particular diffraction * data set identified by _diffrn_reflns.diffrn_id. * @return DiffrnRefln */ public DiffrnRefln getDiffrnRefln() { return delegate.getCategory("diffrn_refln", DiffrnRefln::new); } /** * Data items in the DIFFRN_REFLNS category record details about * the set of intensities measured in the diffraction experiment. * * The DIFFRN_REFLN data items refer to individual intensity * measurements and must be included in looped lists. * * The DIFFRN_REFLNS data items specify the parameters that apply * to all intensity measurements in a diffraction data set. * @return DiffrnReflns */ public DiffrnReflns getDiffrnReflns() { return delegate.getCategory("diffrn_reflns", DiffrnReflns::new); } /** * Data items in the DIFFRN_SCALE_GROUP category record details * of the scaling factors applied to place all intensities in the * reflection lists on a common scale. * Scaling groups might, for example, correspond to each film in a * multi-film data set or each crystal in a multi-crystal data set. * @return DiffrnScaleGroup */ public DiffrnScaleGroup getDiffrnScaleGroup() { return delegate.getCategory("diffrn_scale_group", DiffrnScaleGroup::new); } /** * Data items in the DIFFRN_SOURCE category record details of * the source of radiation used in the diffraction experiment. * @return DiffrnSource */ public DiffrnSource getDiffrnSource() { return delegate.getCategory("diffrn_source", DiffrnSource::new); } /** * Data items in the DIFFRN_STANDARD_REFLN category record details * about the reflections treated as standards during the measurement * of a set of diffraction intensities. * * Note that these are the individual standard reflections, not the * results of the analysis of the standard reflections. * @return DiffrnStandardRefln */ public DiffrnStandardRefln getDiffrnStandardRefln() { return delegate.getCategory("diffrn_standard_refln", DiffrnStandardRefln::new); } /** * Data items in the DIFFRN_STANDARDS category record details * about the set of standard reflections used to monitor intensity * stability during the measurement of diffraction intensities. * * Note that these records describe properties common to the set of * standard reflections, not the standard reflections themselves. * @return DiffrnStandards */ public DiffrnStandards getDiffrnStandards() { return delegate.getCategory("diffrn_standards", DiffrnStandards::new); } /** * Data items in the ENTITY category record details (such as * chemical composition, name and source) about the molecular * entities that are present in the crystallographic structure. * * Items in the various ENTITY subcategories provide a full * chemical description of these molecular entities. * * Entities are of three types: polymer, non-polymer and water. * Note that the water category includes only water; ordered * solvent such as sulfate ion or acetone would be described as * individual non-polymer entities. * * The ENTITY category is specific to macromolecular CIF * applications and replaces the function of the CHEMICAL category * in the CIF core. * * It is important to remember that the ENTITY data are not the * result of the crystallographic experiment; those results are * represented by the ATOM_SITE data items. ENTITY data items * describe the chemistry of the molecules under investigation * and can most usefully be thought of as the ideal groups to which * the structure is restrained or constrained during refinement. * * It is also important to remember that entities do not correspond * directly to the enumeration of the contents of the asymmetric * unit. Entities are described only once, even in those structures * that contain multiple observations of an entity. The * STRUCT_ASYM data items, which reference the entity list, * describe and label the contents of the asymmetric unit. * @return Entity */ public Entity getEntity() { return delegate.getCategory("entity", Entity::new); } /** * Data items in the ENTITY_KEYWORDS category specify keywords * relevant to the molecular entities. Note that this list of * keywords is separate from the list that is used for the * STRUCT_BIOL data items and is intended to provide only the * information that one would know about the molecular entity *if * one did not know its structure*. Hence polypeptides are simply * polypeptides, not cytokines or beta-alpha-barrels, and * polyribonucleic acids are simply poly-RNA, not transfer- * RNA. * @return EntityKeywords */ public EntityKeywords getEntityKeywords() { return delegate.getCategory("entity_keywords", EntityKeywords::new); } /** * Data items in the ENTITY_LINK category give details about * the links between entities. * @return EntityLink */ public EntityLink getEntityLink() { return delegate.getCategory("entity_link", EntityLink::new); } /** * Data items in the ENTITY_NAME_COM category record the common name * or names associated with the entity. In some cases, the entity * name may not be the same as the name of the biological structure. * For example, haemoglobin alpha chain would be the entity common * name, not haemoglobin. * @return EntityNameCom */ public EntityNameCom getEntityNameCom() { return delegate.getCategory("entity_name_com", EntityNameCom::new); } /** * Data items in the ENTITY_NAME_SYS category record the systematic * name or names associated with the entity and the system that * was used to construct the systematic name. In some cases, the * entity name may not be the same as the name of the biological * structure. * @return EntityNameSys */ public EntityNameSys getEntityNameSys() { return delegate.getCategory("entity_name_sys", EntityNameSys::new); } /** * Data items in the ENTITY_POLY category record details about the * polymer, such as the type of the polymer, the number of * monomers and whether it has nonstandard features. * @return EntityPoly */ public EntityPoly getEntityPoly() { return delegate.getCategory("entity_poly", EntityPoly::new); } /** * Data items in the ENTITY_POLY_SEQ category specify the sequence * of monomers in a polymer. Allowance is made for the possibility * of microheterogeneity in a sample by allowing a given sequence * number to be correlated with more than one monomer ID. The * corresponding ATOM_SITE entries should reflect this * heterogeneity. * @return EntityPolySeq */ public EntityPolySeq getEntityPolySeq() { return delegate.getCategory("entity_poly_seq", EntityPolySeq::new); } /** * There is only one item in the ENTRY category, _entry.id. This * data item gives a name to this entry and is indirectly a key to * the categories (such as CELL, GEOM, EXPTL) that describe * information pertinent to the entire data block. * @return Entry */ public Entry getEntry() { return delegate.getCategory("entry", Entry::new); } /** * Data items in the ENTRY_LINK category record the * relationships between the current data block * identified by _entry.id and other data blocks * within the current file which may be referenced * in the current data block. * @return EntryLink */ public EntryLink getEntryLink() { return delegate.getCategory("entry_link", EntryLink::new); } /** * Data items in the EXPTL category record details about the * experimental work prior to the intensity measurements and * details about the absorption-correction technique employed. * @return Exptl */ public Exptl getExptl() { return delegate.getCategory("exptl", Exptl::new); } /** * Data items in the EXPTL_CRYSTAL category record the results of * experimental measurements on the crystal or crystals used, * such as shape, size or density. * @return ExptlCrystal */ public ExptlCrystal getExptlCrystal() { return delegate.getCategory("exptl_crystal", ExptlCrystal::new); } /** * Data items in the EXPTL_CRYSTAL_FACE category record details * of the crystal faces. * @return ExptlCrystalFace */ public ExptlCrystalFace getExptlCrystalFace() { return delegate.getCategory("exptl_crystal_face", ExptlCrystalFace::new); } /** * Data items in the EXPTL_CRYSTAL_GROW category record details * about the conditions and methods used to grow the crystal. * @return ExptlCrystalGrow */ public ExptlCrystalGrow getExptlCrystalGrow() { return delegate.getCategory("exptl_crystal_grow", ExptlCrystalGrow::new); } /** * Data items in the EXPTL_CRYSTAL_GROW_COMP category record * details about the components of the solutions that were 'mixed' * (by whatever means) to produce the crystal. * * In general, solution 1 is the solution that contains the * molecule to be crystallized and solution 2 is the solution * that contains the precipitant. However, the number of solutions * required to describe the crystallization protocol is not limited * to 2. * * Details of the crystallization protocol should be given in * _exptl_crystal_grow_comp.details using the solutions * described in EXPTL_CRYSTAL_GROW_COMP. * @return ExptlCrystalGrowComp */ public ExptlCrystalGrowComp getExptlCrystalGrowComp() { return delegate.getCategory("exptl_crystal_grow_comp", ExptlCrystalGrowComp::new); } /** * Data items in the GEOM and related (GEOM_ANGLE, * GEOM_BOND, GEOM_CONTACT, GEOM_HBOND and GEOM_TORSION) * categories record details about the molecular * geometry as calculated from the contents of the ATOM, CELL * and SYMMETRY data. * * Geometry data are therefore redundant, in that they can be * calculated from other more fundamental quantities in the data * block. However, they provide a check on the correctness of * both sets of data and enable the most important geometric data * to be identified for publication by setting the appropriate * publication flag. * @return Geom */ public Geom getGeom() { return delegate.getCategory("geom", Geom::new); } /** * Data items in the GEOM_ANGLE category record details about the * bond angles as calculated from the contents * of the ATOM, CELL and SYMMETRY data. * @return GeomAngle */ public GeomAngle getGeomAngle() { return delegate.getCategory("geom_angle", GeomAngle::new); } /** * Data items in the GEOM_BOND category record details about * the bond lengths as calculated from the contents * of the ATOM, CELL and SYMMETRY data. * @return GeomBond */ public GeomBond getGeomBond() { return delegate.getCategory("geom_bond", GeomBond::new); } /** * Data items in the GEOM_CONTACT category record details about * interatomic contacts as calculated from the contents * of the ATOM, CELL and SYMMETRY data. * @return GeomContact */ public GeomContact getGeomContact() { return delegate.getCategory("geom_contact", GeomContact::new); } /** * Data items in the GEOM_HBOND category record details about * hydrogen bonds as calculated from the contents of the ATOM, * CELL and SYMMETRY data. * @return GeomHbond */ public GeomHbond getGeomHbond() { return delegate.getCategory("geom_hbond", GeomHbond::new); } /** * Data items in the GEOM_TORSION category record details about * torsion angles as calculated from the * contents of the ATOM, CELL and SYMMETRY data. * * The vector direction _geom_torsion.atom_site_id_2 to * _geom_torsion.atom_site_id_3 is the viewing direction, and the * torsion angle is the angle of twist required to superimpose the * projection of the vector between site 2 and site 1 onto the * projection of the vector between site 3 and site 4. Clockwise * torsions are positive, anticlockwise torsions are negative. * * Ref: Klyne, W. & Prelog, V. (1960). Experientia, 16, 521-523. * @return GeomTorsion */ public GeomTorsion getGeomTorsion() { return delegate.getCategory("geom_torsion", GeomTorsion::new); } /** * Data items in the JOURNAL category record details about the * book-keeping by the journal staff when processing * a data block submitted for publication. * * The creator of a data block will not normally specify these data. * The data names are not defined in the dictionary because they are * for journal use only. * @return Journal */ public Journal getJournal() { return delegate.getCategory("journal", Journal::new); } /** * Data items in the JOURNAL_INDEX category are used to list terms * used to generate the journal indexes. * * The creator of a data block will not normally specify these data * items. * @return JournalIndex */ public JournalIndex getJournalIndex() { return delegate.getCategory("journal_index", JournalIndex::new); } /** * Data items in the PHASING category record details about the * phasing of the structure, listing the various methods used in * the phasing process. Details about the application of each * method are listed in the appropriate subcategories. * @return Phasing */ public Phasing getPhasing() { return delegate.getCategory("phasing", Phasing::new); } /** * Data items in the PHASING_AVERAGING category record details * about the phasing of the structure where methods involving * averaging of multiple observations of the molecule in the * asymmetric unit are involved. * @return PhasingAveraging */ public PhasingAveraging getPhasingAveraging() { return delegate.getCategory("phasing_averaging", PhasingAveraging::new); } /** * Data items in the PHASING_ISOMORPHOUS category record details * about the phasing of the structure where a model isomorphous * to the structure being phased was used to generate the initial * phases. * @return PhasingIsomorphous */ public PhasingIsomorphous getPhasingIsomorphous() { return delegate.getCategory("phasing_isomorphous", PhasingIsomorphous::new); } /** * Data items in the PHASING_MAD category record details about * the phasing of the structure where methods involving * multiple-wavelength anomalous-dispersion techniques are involved. * @return PhasingMAD */ public PhasingMAD getPhasingMAD() { return delegate.getCategory("phasing_MAD", PhasingMAD::new); } /** * Data items in the PHASING_MAD_CLUST category record details * about a cluster of experiments that contributed to the * generation of a set of phases. * @return PhasingMADClust */ public PhasingMADClust getPhasingMADClust() { return delegate.getCategory("phasing_MAD_clust", PhasingMADClust::new); } /** * Data items in the PHASING_MAD_EXPT category record details about * a MAD phasing experiment, such as the number of experiments that * were clustered together to produce a set of phases or the * statistics for those phases. * @return PhasingMADExpt */ public PhasingMADExpt getPhasingMADExpt() { return delegate.getCategory("phasing_MAD_expt", PhasingMADExpt::new); } /** * Data items in the PHASING_MAD_RATIO category record * the ratios of phasing statistics between pairs of data sets * in a MAD phasing experiment, in given shells of resolution. * @return PhasingMADRatio */ public PhasingMADRatio getPhasingMADRatio() { return delegate.getCategory("phasing_MAD_ratio", PhasingMADRatio::new); } /** * Data items in the PHASING_MAD_SET category record * details about the individual data sets used in a MAD phasing * experiment. * @return PhasingMADSet */ public PhasingMADSet getPhasingMADSet() { return delegate.getCategory("phasing_MAD_set", PhasingMADSet::new); } /** * Data items in the PHASING_MIR category record details about * the phasing of the structure where methods involving isomorphous * replacement are involved. * * All isomorphous-replacement-based techniques are covered * by this category, including single isomorphous replacement (SIR), * multiple isomorphous replacement (MIR) and single or multiple * isomorphous replacement plus anomalous scattering (SIRAS, MIRAS). * @return PhasingMIR */ public PhasingMIR getPhasingMIR() { return delegate.getCategory("phasing_MIR", PhasingMIR::new); } /** * Data items in the PHASING_MIR_DER category record details * about individual derivatives used in the phasing of the * structure when methods involving isomorphous replacement are * involved. * * A derivative in this context does not necessarily equate with * a data set; for instance, the same data set could be used to * one resolution limit as an isomorphous scatterer and to a * different resolution (and with a different sigma cutoff) as an * anomalous scatterer. These would be treated as two distinct * derivatives, although both derivatives would point to the same * data sets via _phasing_MIR_der.der_set_id and * _phasing_MIR_der.native_set_id. * @return PhasingMIRDer */ public PhasingMIRDer getPhasingMIRDer() { return delegate.getCategory("phasing_MIR_der", PhasingMIRDer::new); } /** * Data items in the PHASING_MIR_DER_REFLN category record details * about the calculated structure factors obtained in an MIR * phasing experiment. * * This list may contain information from a number of different * derivatives; _phasing_MIR_der_refln.der_id indicates to which * derivative a given record corresponds. (A derivative in this * context does not necessarily equate with a data set; see the * definition of the PHASING_MIR_DER category for a * discussion of the meaning of derivative.) * * It is not necessary for the data items describing the measured * value of F to appear in this list, as they will be * given in the PHASING_SET_REFLN category. However, these * items can also be listed here for completeness. * @return PhasingMIRDerRefln */ public PhasingMIRDerRefln getPhasingMIRDerRefln() { return delegate.getCategory("phasing_MIR_der_refln", PhasingMIRDerRefln::new); } /** * Data items in the PHASING_MIR_DER_SHELL category record * statistics, broken down into shells of resolution, for an MIR * phasing experiment. * * This list may contain information from a number of different * derivatives; _phasing_MIR_der_shell.der_id indicates to which * derivative a given record corresponds. (A derivative in this * context does not necessarily equate with a data set; see the * definition of the PHASING_MIR_DER category for a * discussion of the meaning of derivative.) * @return PhasingMIRDerShell */ public PhasingMIRDerShell getPhasingMIRDerShell() { return delegate.getCategory("phasing_MIR_der_shell", PhasingMIRDerShell::new); } /** * Data items in the PHASING_MIR_DER_SITE category record details * about the heavy-atom sites in an MIR phasing experiment. * * This list may contain information from a number of different * derivatives; _phasing_MIR_der_site.der_id indicates to which * derivative a given record corresponds. (A derivative in this * context does not necessarily equate with a data set; see the * definition of the PHASING_MIR_DER category for a * discussion of the meaning of derivative.) * @return PhasingMIRDerSite */ public PhasingMIRDerSite getPhasingMIRDerSite() { return delegate.getCategory("phasing_MIR_der_site", PhasingMIRDerSite::new); } /** * Data items in the PHASING_MIR_SHELL category record statistics * for an isomorphous replacement phasing experiment.broken * down into shells of resolution. * @return PhasingMIRShell */ public PhasingMIRShell getPhasingMIRShell() { return delegate.getCategory("phasing_MIR_shell", PhasingMIRShell::new); } /** * Data items in the PHASING_SET category record details about * the data sets used in a phasing experiment. A given data set * may be used in a number of different ways; for instance, a * single data set could be used both as an isomorphous derivative * and as a component of a multiple-wavelength calculation. This * category establishes identifiers for each data set and permits * the archiving of a subset of experimental information for each * data set (cell constants, wavelength, temperature etc.). * * This and related categories of data items are provided so that * derivative intensity and phase information can be stored in * the same data block as the information for the refined * structure. * * If all the possible experimental information for each data * set (raw data sets, crystal growth conditions etc.) is to be * archived, these data items should be recorded in a separate * data block. * @return PhasingSet */ public PhasingSet getPhasingSet() { return delegate.getCategory("phasing_set", PhasingSet::new); } /** * Data items in the PHASING_SET_REFLN category record the values * of the measured structure factors used in a phasing experiment. * This list may contain information from a number of different * data sets; _phasing_set_refln.set_id indicates the data set * to which a given record corresponds. * @return PhasingSetRefln */ public PhasingSetRefln getPhasingSetRefln() { return delegate.getCategory("phasing_set_refln", PhasingSetRefln::new); } /** * Data items in the PUBL category are used when submitting a * manuscript for publication. * @return Publ */ public Publ getPubl() { return delegate.getCategory("publ", Publ::new); } /** * Data items in the PUBL_AUTHOR category record details of * the authors of a manuscript submitted for publication. * @return PublAuthor */ public PublAuthor getPublAuthor() { return delegate.getCategory("publ_author", PublAuthor::new); } /** * Data items in the PUBL_BODY category permit the labelling of * different text sections within the body of a paper. * Note that these should not be used in a paper which has * a standard format with sections tagged by specific data names * (such as in Acta Crystallographica Section C). Typically, * each journal will supply a list of the specific items it * requires in its Notes for Authors. * @return PublBody */ public PublBody getPublBody() { return delegate.getCategory("publ_body", PublBody::new); } /** * Data items in the PUBL_MANUSCRIPT_INCL category allow * the authors of a manuscript submitted for publication to list * data names that should be added to the standard request list * used by the journal printing software. * @return PublManuscriptIncl */ public PublManuscriptIncl getPublManuscriptIncl() { return delegate.getCategory("publ_manuscript_incl", PublManuscriptIncl::new); } /** * Data items in the REFINE category record details about the * structure-refinement parameters. * @return Refine */ public Refine getRefine() { return delegate.getCategory("refine", Refine::new); } /** * Data items in the REFINE_ANALYZE category record details * about the refined structure that are often used to analyze the * refinement and assess its quality. A given computer program * may or may not produce values corresponding to these data * names. * @return RefineAnalyze */ public RefineAnalyze getRefineAnalyze() { return delegate.getCategory("refine_analyze", RefineAnalyze::new); } /** * Data items in the REFINE_B_ISO category record details about * the treatment of isotropic B factors (displacement parameters) * during refinement. * @return RefineBIso */ public RefineBIso getRefineBIso() { return delegate.getCategory("refine_B_iso", RefineBIso::new); } /** * Data items in the REFINE_FUNCT_MINIMIZED category record * details about the individual terms of the function minimized * during refinement. * @return RefineFunctMinimized */ public RefineFunctMinimized getRefineFunctMinimized() { return delegate.getCategory("refine_funct_minimized", RefineFunctMinimized::new); } /** * Data items in the REFINE_HIST category record details about the * steps during the refinement of the structure. * These data items are not meant to be as thorough a description * of the refinement as is provided for the final model in other * categories; rather, these data items provide a mechanism for * sketching out the progress of the refinement, supported by a * small set of representative statistics. * @return RefineHist */ public RefineHist getRefineHist() { return delegate.getCategory("refine_hist", RefineHist::new); } /** * Data items in the REFINE_LS_RESTR category record details about * the restraints applied to various classes of parameters during * the least-squares refinement. * @return RefineLsRestr */ public RefineLsRestr getRefineLsRestr() { return delegate.getCategory("refine_ls_restr", RefineLsRestr::new); } /** * Data items in the REFINE_LS_RESTR_NCS category record details * about the restraints applied to atom positions in domains * related by noncrystallographic symmetry during least-squares * refinement, and also about the deviation of the restrained * atomic parameters at the end of the refinement. It is * expected that these values will only be reported once for each * set of restrained domains. * @return RefineLsRestrNcs */ public RefineLsRestrNcs getRefineLsRestrNcs() { return delegate.getCategory("refine_ls_restr_ncs", RefineLsRestrNcs::new); } /** * Data items in the REFINE_LS_RESTR_TYPE category record details * about the restraint types used in the least-squares refinement. * @return RefineLsRestrType */ public RefineLsRestrType getRefineLsRestrType() { return delegate.getCategory("refine_ls_restr_type", RefineLsRestrType::new); } /** * Data items in the REFINE_LS_SHELL category record details about * the results of the least-squares refinement broken down into * shells of resolution. * @return RefineLsShell */ public RefineLsShell getRefineLsShell() { return delegate.getCategory("refine_ls_shell", RefineLsShell::new); } /** * Data items in the REFINE_OCCUPANCY category record details * about the treatment of atom occupancies during refinement. * @return RefineOccupancy */ public RefineOccupancy getRefineOccupancy() { return delegate.getCategory("refine_occupancy", RefineOccupancy::new); } /** * Data items in the REFLN category record details about the * reflection data used to determine the ATOM_SITE data items. * * The REFLN data items refer to individual reflections and must * be included in looped lists. * * The REFLNS data items specify the parameters that apply to all * reflections. The REFLNS data items are not looped. * @return Refln */ public Refln getRefln() { return delegate.getCategory("refln", Refln::new); } /** * Data items in the REFLN_SYS_ABS category record details about * the reflection data that should be systematically absent, * given the designated space group. * @return ReflnSysAbs */ public ReflnSysAbs getReflnSysAbs() { return delegate.getCategory("refln_sys_abs", ReflnSysAbs::new); } /** * Data items in the REFLNS category record details about the * reflection data used to determine the ATOM_SITE data items. * * The REFLN data items refer to individual reflections and must * be included in looped lists. * * The REFLNS data items specify the parameters that apply to all * reflections. The REFLNS data items are not looped. * @return Reflns */ public Reflns getReflns() { return delegate.getCategory("reflns", Reflns::new); } /** * Data items in the REFLNS_SCALE category record details about * the structure-factor scales. They are referenced from within * the REFLN list through _refln.scale_group_code. * @return ReflnsScale */ public ReflnsScale getReflnsScale() { return delegate.getCategory("reflns_scale", ReflnsScale::new); } /** * Data items in the REFLNS_SHELL category record details about * the reflection data used to determine the ATOM_SITE data items * broken down into shells of resolution. * @return ReflnsShell */ public ReflnsShell getReflnsShell() { return delegate.getCategory("reflns_shell", ReflnsShell::new); } /** * Data items in the SOFTWARE category record details about * the software used in the structure analysis, which implies * any software used in the generation of any data items * associated with the structure determination and * structure representation. * * These data items allow computer programs to be referenced * in more detail than data items in the COMPUTING category do. * @return Software */ public Software getSoftware() { return delegate.getCategory("software", Software::new); } /** * Data items in the STRUCT category record details about the * description of the crystallographic structure. * @return Struct */ public Struct getStruct() { return delegate.getCategory("struct", Struct::new); } /** * Data items in the STRUCT_ASYM category record details about the * structural elements in the asymmetric unit. * @return StructAsym */ public StructAsym getStructAsym() { return delegate.getCategory("struct_asym", StructAsym::new); } /** * Data items in the STRUCT_BIOL category record details about * the structural elements that form each structure of biological * significance. * * A given crystal structure may contain many different biological * structures. A given structural component in the asymmetric * unit may be part of more than one biological unit. A given * biological structure may involve crystallographic symmetry. * * For instance, in a structure of a lysozyme-FAB structure, the * light- and heavy-chain components of the FAB could be one * biological unit, while the two chains of the FAB and the lysozyme * could constitute a second biological unit. * @return StructBiol */ public StructBiol getStructBiol() { return delegate.getCategory("struct_biol", StructBiol::new); } /** * Data items in the STRUCT_BIOL_GEN category record details about * the generation of each biological unit. The STRUCT_BIOL_GEN * data items provide the specifications of the components that * constitute that biological unit, which may include symmetry * elements. * @return StructBiolGen */ public StructBiolGen getStructBiolGen() { return delegate.getCategory("struct_biol_gen", StructBiolGen::new); } /** * Data items in the STRUCT_BIOL_KEYWORDS category record * keywords that describe each biological unit. * @return StructBiolKeywords */ public StructBiolKeywords getStructBiolKeywords() { return delegate.getCategory("struct_biol_keywords", StructBiolKeywords::new); } /** * Data items in the STRUCT_BIOL_VIEW category record details * about how to draw and annotate an informative view of the * biological structure. * @return StructBiolView */ public StructBiolView getStructBiolView() { return delegate.getCategory("struct_biol_view", StructBiolView::new); } /** * Data items in the STRUCT_CONF category record details about * the backbone conformation of a segment of polymer. * * Data items in the STRUCT_CONF_TYPE category define the * criteria used to identify the backbone conformations. * @return StructConf */ public StructConf getStructConf() { return delegate.getCategory("struct_conf", StructConf::new); } /** * Data items in the STRUCT_CONF_TYPE category record details * about the criteria used to identify backbone conformations of a * segment of polymer. * @return StructConfType */ public StructConfType getStructConfType() { return delegate.getCategory("struct_conf_type", StructConfType::new); } /** * Data items in the STRUCT_CONN category record details about * the connections between portions of the structure. These can be * hydrogen bonds, salt bridges, disulfide bridges and so on. * * The STRUCT_CONN_TYPE records define the criteria used to * identify these connections. * @return StructConn */ public StructConn getStructConn() { return delegate.getCategory("struct_conn", StructConn::new); } /** * Data items in the STRUCT_CONN_TYPE category record details * about the criteria used to identify interactions between * portions of the structure. * @return StructConnType */ public StructConnType getStructConnType() { return delegate.getCategory("struct_conn_type", StructConnType::new); } /** * Data items in the STRUCT_KEYWORDS category specify keywords * that describe the chemical structure in this entry. * @return StructKeywords */ public StructKeywords getStructKeywords() { return delegate.getCategory("struct_keywords", StructKeywords::new); } /** * Data items in the STRUCT_MON_DETAILS category record details * about specifics of calculations summarized in data items in the * STRUCT_MON_PROT and STRUCT_MON_NUCL categories. These can * include the coefficients used in map calculations, * the radii used for including points in a calculation and so on. * @return StructMonDetails */ public StructMonDetails getStructMonDetails() { return delegate.getCategory("struct_mon_details", StructMonDetails::new); } /** * Data items in the STRUCT_MON_NUCL category record details about * structural properties of a nucleic acid when analyzed at the * monomer level. Analogous data items for proteins are given in * the STRUCT_MON_PROT category. For items where the value of the * property depends on the method employed to calculate it, * details of the method of calculation are given using data items * in the STRUCT_MON_DETAILS category. * @return StructMonNucl */ public StructMonNucl getStructMonNucl() { return delegate.getCategory("struct_mon_nucl", StructMonNucl::new); } /** * Data items in the STRUCT_MON_PROT category record details about * structural properties of a protein when analyzed at the monomer * level. Analogous data items for nucleic acids are given in the * STRUCT_MON_NUCL category. For items where the value of the * property depends on the method employed to calculate it, * details of the method of calculation are given using data items * in the STRUCT_MON_DETAILS category. * @return StructMonProt */ public StructMonProt getStructMonProt() { return delegate.getCategory("struct_mon_prot", StructMonProt::new); } /** * Data items in the STRUCT_MON_PROT_CIS category identify * monomers that have been found to have the peptide bond in the cis * conformation. The criterion used to select residues to be * designated as containing cis peptide bonds is given in * _struct_mon_details.prot_cis. * @return StructMonProtCis */ public StructMonProtCis getStructMonProtCis() { return delegate.getCategory("struct_mon_prot_cis", StructMonProtCis::new); } /** * Data items in the STRUCT_NCS_DOM category record information * about the domains in an ensemble of domains related by one or * more noncrystallographic symmetry operators. * * A domain need not correspond to a complete polypeptide chain; * it can be composed of one or more segments in a single chain, * or by segments from more than one chain. * @return StructNcsDom */ public StructNcsDom getStructNcsDom() { return delegate.getCategory("struct_ncs_dom", StructNcsDom::new); } /** * Data items in the STRUCT_NCS_DOM_LIM category identify the * start and end points of polypeptide chain segments * that form all or part of a domain in an ensemble of domains * related by noncrystallographic symmetry. * @return StructNcsDomLim */ public StructNcsDomLim getStructNcsDomLim() { return delegate.getCategory("struct_ncs_dom_lim", StructNcsDomLim::new); } /** * Data items in the STRUCT_NCS_ENS category record information * about ensembles of domains related by noncrystallographic * symmetry. The point group of the ensemble when taken as a * whole may be specified, as well as any special aspects of the * ensemble that require description. * @return StructNcsEns */ public StructNcsEns getStructNcsEns() { return delegate.getCategory("struct_ncs_ens", StructNcsEns::new); } /** * Data items in the STRUCT_NCS_ENS_GEN category list domains * related by a noncrystallographic symmetry operation and * identify the operator. * @return StructNcsEnsGen */ public StructNcsEnsGen getStructNcsEnsGen() { return delegate.getCategory("struct_ncs_ens_gen", StructNcsEnsGen::new); } /** * Data items in the STRUCT_NCS_OPER category describe the * noncrystallographic symmetry operations. * * Each operator is specified as a matrix and a subsequent * translation vector. Operators need not represent proper * rotations. * @return StructNcsOper */ public StructNcsOper getStructNcsOper() { return delegate.getCategory("struct_ncs_oper", StructNcsOper::new); } /** * Data items in the STRUCT_REF category allow the author of a * data block to relate the entities or biological units * described in the data block to information archived in external * databases. * * For references to the sequence of a polymer, the value of * the data item _struct_ref.seq_align is used to indicate * whether the correspondence between the sequence of the entity * or biological unit in the data block and the sequence in the * referenced database entry is 'complete' or 'partial'. If * this value is 'partial', the region (or regions) of the * alignment may be delimited using data items in the * STRUCT_REF_SEQ category. * * Similarly, the value of _struct_ref.seq_dif is used to indicate * whether the two sequences contain point differences. If the * value is 'yes', the differences may be identified and annotated * using data items in the STRUCT_REF_SEQ_DIF category. * @return StructRef */ public StructRef getStructRef() { return delegate.getCategory("struct_ref", StructRef::new); } /** * Data items in the STRUCT_REF_SEQ category provide a mechanism * for indicating and annotating a region (or regions) of alignment * between the sequence of an entity or biological unit described * in the data block and the sequence in the referenced database * entry. * @return StructRefSeq */ public StructRefSeq getStructRefSeq() { return delegate.getCategory("struct_ref_seq", StructRefSeq::new); } /** * Data items in the STRUCT_REF_SEQ_DIF category provide a * mechanism for indicating and annotating point differences * between the sequence of the entity or biological unit described * in the data block and the sequence of the referenced database * entry. * @return StructRefSeqDif */ public StructRefSeqDif getStructRefSeqDif() { return delegate.getCategory("struct_ref_seq_dif", StructRefSeqDif::new); } /** * Data items in the STRUCT_SHEET category record details about * the beta-sheets. * @return StructSheet */ public StructSheet getStructSheet() { return delegate.getCategory("struct_sheet", StructSheet::new); } /** * Data items in the STRUCT_SHEET_HBOND category record details * about the hydrogen bonding between residue ranges in a beta- * sheet. It is necessary to treat hydrogen bonding independently * of the designation of ranges, because the hydrogen bonding may * begin in different places for the interactions of a given strand * with the one preceding it and the one following it in the sheet. * @return StructSheetHbond */ public StructSheetHbond getStructSheetHbond() { return delegate.getCategory("struct_sheet_hbond", StructSheetHbond::new); } /** * Data items in the STRUCT_SHEET_ORDER category record details * about the order of the residue ranges that form a beta-sheet. * All order links are pairwise and the specified pairs are * assumed to be adjacent to one another in the sheet. These data * items are an alternative to the STRUCT_SHEET_TOPOLOGY data * items and they allow all manner of sheets to be described. * @return StructSheetOrder */ public StructSheetOrder getStructSheetOrder() { return delegate.getCategory("struct_sheet_order", StructSheetOrder::new); } /** * Data items in the STRUCT_SHEET_RANGE category record details * about the residue ranges that form a beta-sheet. Residues are * included in a range if they made beta-sheet-type hydrogen-bonding * interactions with at least one adjacent strand and if there are * at least two residues in the range. * @return StructSheetRange */ public StructSheetRange getStructSheetRange() { return delegate.getCategory("struct_sheet_range", StructSheetRange::new); } /** * Data items in the STRUCT_SHEET_TOPOLOGY category record details * about the topology of the residue ranges that form a beta-sheet. * All topology links are pairwise and the specified pairs are * assumed to be successive in the amino-acid sequence. These * data items are useful in describing various simple and complex * folds, but they become inadequate when the strands in the sheet * come from more than one chain. The * STRUCT_SHEET_ORDER data items can be used to describe * single- and multiple-chain-containing sheets. * @return StructSheetTopology */ public StructSheetTopology getStructSheetTopology() { return delegate.getCategory("struct_sheet_topology", StructSheetTopology::new); } /** * Data items in the STRUCT_SITE category record details about * portions of the structure that contribute to structurally * relevant sites (e.g. active sites, substrate-binding subsites, * metal-coordination sites). * @return StructSite */ public StructSite getStructSite() { return delegate.getCategory("struct_site", StructSite::new); } /** * Data items in the STRUCT_SITE_GEN category record details about * the generation of portions of the structure that contribute to * structurally relevant sites. * @return StructSiteGen */ public StructSiteGen getStructSiteGen() { return delegate.getCategory("struct_site_gen", StructSiteGen::new); } /** * Data items in the STRUCT_SITE_KEYWORDS category record * keywords describing the site. * @return StructSiteKeywords */ public StructSiteKeywords getStructSiteKeywords() { return delegate.getCategory("struct_site_keywords", StructSiteKeywords::new); } /** * Data items in the STRUCT_SITE_VIEW category record details * about how to draw and annotate an informative view of the * site. * @return StructSiteView */ public StructSiteView getStructSiteView() { return delegate.getCategory("struct_site_view", StructSiteView::new); } /** * Data items in the SYMMETRY category record details about the * space-group symmetry. * @return Symmetry */ public Symmetry getSymmetry() { return delegate.getCategory("symmetry", Symmetry::new); } /** * Data items in the SYMMETRY_EQUIV category list the * symmetry-equivalent positions for the space group. * @return SymmetryEquiv */ public SymmetryEquiv getSymmetryEquiv() { return delegate.getCategory("symmetry_equiv", SymmetryEquiv::new); } /** * Data items in the AUDIT_LINK category record details about the * relationships between data blocks in the current CIF. * @return AuditLink */ public AuditLink getAuditLink() { return delegate.getCategory("audit_link", AuditLink::new); } /** * Data items in the DIFFRN_REFLNS_CLASS category record details * about the classes of reflections measured in the diffraction * experiment. * @return DiffrnReflnsClass */ public DiffrnReflnsClass getDiffrnReflnsClass() { return delegate.getCategory("diffrn_reflns_class", DiffrnReflnsClass::new); } /** * Data items in the REFINE_LS_CLASS category record details * about the reflections used for the structure refinement * for each reflection class separately. * @return RefineLsClass */ public RefineLsClass getRefineLsClass() { return delegate.getCategory("refine_ls_class", RefineLsClass::new); } /** * Data items in the REFLNS_CLASS category record details * of the reflections used to determine the structural * parameters for each reflection class. * @return ReflnsClass */ public ReflnsClass getReflnsClass() { return delegate.getCategory("reflns_class", ReflnsClass::new); } /** * Contains all the data items that refer to the space group as a * whole, such as its name or crystal system. They may be looped, * for example, in a list of space groups and their properties. * * Only a subset of the SPACE_GROUP category items appear in * this dictionary. The remainder are found in the symmetry CIF * dictionary. * * Space-group types are identified by their number as given in * International Tables for Crystallography Vol. A. Specific * settings of the space groups can be identified either by their * Hall symbol or by specifying their symmetry operations. * * The commonly used Hermann-Mauguin symbol determines the * space-group type uniquely but several different Hermann-Mauguin * symbols may refer to the same space-group type. A Hermann-Mauguin * symbol contains information on the choice of the basis, but not * on the choice of origin. Different formats for the * Hermann-Mauguin symbol are found in the symmetry CIF dictionary. * @return SpaceGroup */ public SpaceGroup getSpaceGroup() { return delegate.getCategory("space_group", SpaceGroup::new); } /** * Contains information about the symmetry operations of the * space group. * @return SpaceGroupSymop */ public SpaceGroupSymop getSpaceGroupSymop() { return delegate.getCategory("space_group_symop", SpaceGroupSymop::new); } /** * Data items in the VALENCE_PARAM category define the * parameters used for calculating bond valences from bond * lengths. In addition to the parameters, a pointer * is given to the reference (in VALENCE_REF) from which * the bond-valence parameters were taken. * @return ValenceParam */ public ValenceParam getValenceParam() { return delegate.getCategory("valence_param", ValenceParam::new); } /** * Data items in the VALENCE_REF category list the references * from which the bond-valence parameters have been taken. * @return ValenceRef */ public ValenceRef getValenceRef() { return delegate.getCategory("valence_ref", ValenceRef::new); } /** * The PDBX_AUDIT holds current version information. * @return PdbxAudit */ public PdbxAudit getPdbxAudit() { return delegate.getCategory("pdbx_audit", PdbxAudit::new); } /** * Data items in the PDBX_VERSION category record details about the * version of this entry. * @return PdbxVersion */ public PdbxVersion getPdbxVersion() { return delegate.getCategory("pdbx_version", PdbxVersion::new); } /** * Data items in the PDBX_AUDIT_AUTHOR category record details about * the author(s) of the data block. * @return PdbxAuditAuthor */ public PdbxAuditAuthor getPdbxAuditAuthor() { return delegate.getCategory("pdbx_audit_author", PdbxAuditAuthor::new); } /** * The PDBX_DATABASE_MESSAGE category provides information about * correspondance related to a structure deposition. * @return PdbxDatabaseMessage */ public PdbxDatabaseMessage getPdbxDatabaseMessage() { return delegate.getCategory("pdbx_database_message", PdbxDatabaseMessage::new); } /** * The PDBX_DATABASE_PDB_OBS_SPR category provides placeholders * for information on obsolete/superseded PDB entries * @return PdbxDatabasePDBObsSpr */ public PdbxDatabasePDBObsSpr getPdbxDatabasePDBObsSpr() { return delegate.getCategory("pdbx_database_PDB_obs_spr", PdbxDatabasePDBObsSpr::new); } /** * Internal records to track the data processing cycle. * @return PdbxDatabaseProc */ public PdbxDatabaseProc getPdbxDatabaseProc() { return delegate.getCategory("pdbx_database_proc", PdbxDatabaseProc::new); } /** * Data items in the PDBX_DATABASE_REMARK category record keep additional * information about the entry. They are mostly used to create * 'non-standard' PDB REMARK annotations (6-99). * @return PdbxDatabaseRemark */ public PdbxDatabaseRemark getPdbxDatabaseRemark() { return delegate.getCategory("pdbx_database_remark", PdbxDatabaseRemark::new); } /** * These are internal RCSB records to keep track of data processing * and status of the entry. * @return PdbxDatabaseStatus */ public PdbxDatabaseStatus getPdbxDatabaseStatus() { return delegate.getCategory("pdbx_database_status", PdbxDatabaseStatus::new); } /** * The PDBX_ENTITY_NAME records additional name information for * each entity. * @return PdbxEntityName */ public PdbxEntityName getPdbxEntityName() { return delegate.getCategory("pdbx_entity_name", PdbxEntityName::new); } /** * This category provides a placeholder for pre-release * sequence information. After release this category * should be discarded. * @return PdbxPrereleaseSeq */ public PdbxPrereleaseSeq getPdbxPrereleaseSeq() { return delegate.getCategory("pdbx_prerelease_seq", PdbxPrereleaseSeq::new); } /** * The PDBX_POLY_SEQ_SCHEME category provides residue level nomenclature * mapping for polymer entities. * @return PdbxPolySeqScheme */ public PdbxPolySeqScheme getPdbxPolySeqScheme() { return delegate.getCategory("pdbx_poly_seq_scheme", PdbxPolySeqScheme::new); } /** * The PDBX_NONPOLY_SCHEME category provides residue level nomenclature * mapping for non-polymer entities. * @return PdbxNonpolyScheme */ public PdbxNonpolyScheme getPdbxNonpolyScheme() { return delegate.getCategory("pdbx_nonpoly_scheme", PdbxNonpolyScheme::new); } /** * Data items in the PDBX_REFINE category record details about * additional structure refinement parameters which are needed * to complete legacy REMARK 3 refinement templates in PDB * format files. * @return PdbxRefine */ public PdbxRefine getPdbxRefine() { return delegate.getCategory("pdbx_refine", PdbxRefine::new); } /** * Data items in the PDBX_STRUCT_SHEET_HBOND category record details * about the hydrogen bonding between residue ranges in a beta sheet. * This category is provided for cases where only a single hydrogen * bond is used to register the two residue ranges. Category * STRUCT_SHEET_HBOND should be used when the initial and terminal * hydrogen bonds for strand pair are known. * @return PdbxStructSheetHbond */ public PdbxStructSheetHbond getPdbxStructSheetHbond() { return delegate.getCategory("pdbx_struct_sheet_hbond", PdbxStructSheetHbond::new); } /** * Parameter and topology files used in X-PLOR/CNS refinement. * @return PdbxXplorFile */ public PdbxXplorFile getPdbxXplorFile() { return delegate.getCategory("pdbx_xplor_file", PdbxXplorFile::new); } /** * Auxilary parameter and topology files used in refinement. * @return PdbxRefineAuxFile */ public PdbxRefineAuxFile getPdbxRefineAuxFile() { return delegate.getCategory("pdbx_refine_aux_file", PdbxRefineAuxFile::new); } /** * Data items in PDBX_DATABASE_RELATED contain references to entries * that are related to the this entry. * @return PdbxDatabaseRelated */ public PdbxDatabaseRelated getPdbxDatabaseRelated() { return delegate.getCategory("pdbx_database_related", PdbxDatabaseRelated::new); } /** * The PDBX_ENTITY_ASSEMBLY category provides a chemical description * of the biological assembly studied in terms of its constituent * entities. * @return PdbxEntityAssembly */ public PdbxEntityAssembly getPdbxEntityAssembly() { return delegate.getCategory("pdbx_entity_assembly", PdbxEntityAssembly::new); } /** * Data items in the PDBX_EXPTL_CRYSTAL_GROW_COMP category record * details about the components of the solutions that were 'mixed' * to produce the crystal. * @return PdbxExptlCrystalGrowComp */ public PdbxExptlCrystalGrowComp getPdbxExptlCrystalGrowComp() { return delegate.getCategory("pdbx_exptl_crystal_grow_comp", PdbxExptlCrystalGrowComp::new); } /** * Data items in the PDBX_EXPTL_CRYSTAL_GROW_SOL category record * details about the solutions that were 'mixed' * to produce the crystal. * @return PdbxExptlCrystalGrowSol */ public PdbxExptlCrystalGrowSol getPdbxExptlCrystalGrowSol() { return delegate.getCategory("pdbx_exptl_crystal_grow_sol", PdbxExptlCrystalGrowSol::new); } /** * Data items in the PDBX_EXPTL_CRYSTAL_CRYO_TREATMENT category * record details cryogenic treatments applied to this crystal. * @return PdbxExptlCrystalCryoTreatment */ public PdbxExptlCrystalCryoTreatment getPdbxExptlCrystalCryoTreatment() { return delegate.getCategory("pdbx_exptl_crystal_cryo_treatment", PdbxExptlCrystalCryoTreatment::new); } /** * Data items in the REFINE_TLS category record details about * TLS parameters used in structure refinement. Note that the * intention is primarily to describe directly refined TLS * parameters, although other methods of obtaining TLS parameters * may be covered, see item _pdbx_refine_tls.method * @return PdbxRefineTls */ public PdbxRefineTls getPdbxRefineTls() { return delegate.getCategory("pdbx_refine_tls", PdbxRefineTls::new); } /** * Data items in the PDBX_REFINE_TLS_GROUP category record details about * a fragment of a TLS group. * * Properties of the TLS group are recorded in PDBX_REFINE_TLS * @return PdbxRefineTlsGroup */ public PdbxRefineTlsGroup getPdbxRefineTlsGroup() { return delegate.getCategory("pdbx_refine_tls_group", PdbxRefineTlsGroup::new); } /** * Data items in the PDBX_CONTACT_AUTHOR category record details * about the name and address of the author to be contacted * concerning the contents of this data block. This category atomizes * information to a greater degree than the standard AUDIT_CONTACT_AUTHOR * category. * @return PdbxContactAuthor */ public PdbxContactAuthor getPdbxContactAuthor() { return delegate.getCategory("pdbx_contact_author", PdbxContactAuthor::new); } /** * Data items in the PDBX_CONTACT_AUTHOR category record details * about the Structural Genomics Project and name and initials * for each Center. * @return PdbxSGProject */ public PdbxSGProject getPdbxSGProject() { return delegate.getCategory("pdbx_SG_project", PdbxSGProject::new); } /** * Data items in the PDBX_ATOM_SITE_ANISO_TLS category record details * about the TLS contribution to anisotropic displacement parameters. * @return PdbxAtomSiteAnisoTls */ public PdbxAtomSiteAnisoTls getPdbxAtomSiteAnisoTls() { return delegate.getCategory("pdbx_atom_site_aniso_tls", PdbxAtomSiteAnisoTls::new); } /** * Experimental details of the NMR study that have not been * described elsewhere in this deposition. * @return PdbxNmrDetails */ public PdbxNmrDetails getPdbxNmrDetails() { return delegate.getCategory("pdbx_nmr_details", PdbxNmrDetails::new); } /** * Complete description of each NMR sample, including the solvent * system used. * @return PdbxNmrSampleDetails */ public PdbxNmrSampleDetails getPdbxNmrSampleDetails() { return delegate.getCategory("pdbx_nmr_sample_details", PdbxNmrSampleDetails::new); } /** * The chemical constituents of * each NMR sample. Each sample is identified by a number and * each component in the sample is identified by name. * @return PdbxNmrExptlSample */ public PdbxNmrExptlSample getPdbxNmrExptlSample() { return delegate.getCategory("pdbx_nmr_exptl_sample", PdbxNmrExptlSample::new); } /** * The experimental conditions used to for each sample. Each set of conditions * is identified by a numerical code. * @return PdbxNmrExptlSampleConditions */ public PdbxNmrExptlSampleConditions getPdbxNmrExptlSampleConditions() { return delegate.getCategory("pdbx_nmr_exptl_sample_conditions", PdbxNmrExptlSampleConditions::new); } /** * The details about each spectrometer used to collect data for this * deposition. * @return PdbxNmrSpectrometer */ public PdbxNmrSpectrometer getPdbxNmrSpectrometer() { return delegate.getCategory("pdbx_nmr_spectrometer", PdbxNmrSpectrometer::new); } /** * In this section, enter information on those experiments that were * used to generate constraint data. For each NMR experiment indicate * which sample and which sample conditions were used for the experiment. * @return PdbxNmrExptl */ public PdbxNmrExptl getPdbxNmrExptl() { return delegate.getCategory("pdbx_nmr_exptl", PdbxNmrExptl::new); } /** * Description of the software that was used for data collection, data processing, * data analysis, structure calculations and refinement. The description should * include the name of the software, the author of the software and the version used. * @return PdbxNmrSoftware */ public PdbxNmrSoftware getPdbxNmrSoftware() { return delegate.getCategory("pdbx_nmr_software", PdbxNmrSoftware::new); } /** * This section provides a tabulation of constraint data. * @return PdbxNmrConstraints */ public PdbxNmrConstraints getPdbxNmrConstraints() { return delegate.getCategory("pdbx_nmr_constraints", PdbxNmrConstraints::new); } /** * This category contains the information that describes the * ensemble of deposited structures. If only an average structure * has been deposited skip this section. * @return PdbxNmrEnsemble */ public PdbxNmrEnsemble getPdbxNmrEnsemble() { return delegate.getCategory("pdbx_nmr_ensemble", PdbxNmrEnsemble::new); } /** * Structural statistics are derived from molecular dynamics and simulated annealing * programs. * @return PdbxNmrEnsembleRms */ public PdbxNmrEnsembleRms getPdbxNmrEnsembleRms() { return delegate.getCategory("pdbx_nmr_ensemble_rms", PdbxNmrEnsembleRms::new); } /** * An average structure is often calculated in addition to the ensemble, or one * of the ensemble is selected as a representative structure. This section * describes selection of the representative structure. * @return PdbxNmrRepresentative */ public PdbxNmrRepresentative getPdbxNmrRepresentative() { return delegate.getCategory("pdbx_nmr_representative", PdbxNmrRepresentative::new); } /** * Describe the method and details of the refinement of the deposited structure. * @return PdbxNmrRefine */ public PdbxNmrRefine getPdbxNmrRefine() { return delegate.getCategory("pdbx_nmr_refine", PdbxNmrRefine::new); } /** * The final force constants, including units, employed for the various * experimental constraints, covalent geometry constraints, and the non-bonded * interaction terms in the target function used for simulated annealing. * @return PdbxNmrForceConstants */ public PdbxNmrForceConstants getPdbxNmrForceConstants() { return delegate.getCategory("pdbx_nmr_force_constants", PdbxNmrForceConstants::new); } /** * Data items in the NDB_STRUCT_CONF_NA category * describes secondary structure features in this entry. * @return NdbStructConfNa */ public NdbStructConfNa getNdbStructConfNa() { return delegate.getCategory("ndb_struct_conf_na", NdbStructConfNa::new); } /** * Data items in the NDB_STRUCT_FEATURE_NA category * describes tertiary and other special structural * features in this entry. * @return NdbStructFeatureNa */ public NdbStructFeatureNa getNdbStructFeatureNa() { return delegate.getCategory("ndb_struct_feature_na", NdbStructFeatureNa::new); } /** * Data items in the NDB_STRUCT_NA_BASE_PAIR category record details * of base pairing interactions. * @return NdbStructNaBasePair */ public NdbStructNaBasePair getNdbStructNaBasePair() { return delegate.getCategory("ndb_struct_na_base_pair", NdbStructNaBasePair::new); } /** * Data items in the NDB_STRUCT_NA_BASE_PAIR_STEP category record details * of base pair step interactions. * @return NdbStructNaBasePairStep */ public NdbStructNaBasePairStep getNdbStructNaBasePairStep() { return delegate.getCategory("ndb_struct_na_base_pair_step", NdbStructNaBasePairStep::new); } /** * Placeholder category for PDB coordinate data. * @return NdbOriginalNdbCoordinates */ public NdbOriginalNdbCoordinates getNdbOriginalNdbCoordinates() { return delegate.getCategory("ndb_original_ndb_coordinates", NdbOriginalNdbCoordinates::new); } /** * The PDBX_ENTITY_NONPOLY category provides a mapping between * entity and the nonpolymer component * @return PdbxEntityNonpoly */ public PdbxEntityNonpoly getPdbxEntityNonpoly() { return delegate.getCategory("pdbx_entity_nonpoly", PdbxEntityNonpoly::new); } /** * Data items in the PDBX_PHASING_DM category record details about * density modification * @return PdbxPhasingDm */ public PdbxPhasingDm getPdbxPhasingDm() { return delegate.getCategory("pdbx_phasing_dm", PdbxPhasingDm::new); } /** * Data items in the PDBX_PHASING_DM_SHELL category record details about * density modification in resolution shell. * @return PdbxPhasingDmShell */ public PdbxPhasingDmShell getPdbxPhasingDmShell() { return delegate.getCategory("pdbx_phasing_dm_shell", PdbxPhasingDmShell::new); } /** * Data items in the PDBX_PHASING_MAD_SHELL category record details about * the phasing of the structure, when methods involving multiple * anomalous dispersion techniques are involved (note: the * values are overall, but broken down into shells of resolution) * @return PdbxPhasingMADShell */ public PdbxPhasingMADShell getPdbxPhasingMADShell() { return delegate.getCategory("pdbx_phasing_MAD_shell", PdbxPhasingMADShell::new); } /** * Record details about each phasing set: (Note: the phasing * set is different from data set. for example: if there are * three data sets, the inflection point (IP), the peak (PK) * and the high remote (HR), the combination of the phasing * set will be IP_iso, PK_iso (the isomorphous repleacement * with HR as 'native'), IP_ano, PK_ano and HR_ano (the * anomalous difference with itself). Therefore, there are * five set used for phasing. * @return PdbxPhasingMADSet */ public PdbxPhasingMADSet getPdbxPhasingMADSet() { return delegate.getCategory("pdbx_phasing_MAD_set", PdbxPhasingMADSet::new); } /** * The same as category pdbx_phasing_MAD_set, but * broken into shells. * @return PdbxPhasingMADSetShell */ public PdbxPhasingMADSetShell getPdbxPhasingMADSetShell() { return delegate.getCategory("pdbx_phasing_MAD_set_shell", PdbxPhasingMADSetShell::new); } /** * record the details (coordinates etc.) of anomalous scatters. * @return PdbxPhasingMADSetSite */ public PdbxPhasingMADSetSite getPdbxPhasingMADSetSite() { return delegate.getCategory("pdbx_phasing_MAD_set_site", PdbxPhasingMADSetSite::new); } /** * Data items in the PDBX_PHASING_MR category record details about * molecular replacement. * @return PdbxPhasingMR */ public PdbxPhasingMR getPdbxPhasingMR() { return delegate.getCategory("pdbx_phasing_MR", PdbxPhasingMR::new); } /** * Data items in the PDBX_REFINE_COMPONENT category record * statistics of the final model relative to the density map. * @return PdbxRefineComponent */ public PdbxRefineComponent getPdbxRefineComponent() { return delegate.getCategory("pdbx_refine_component", PdbxRefineComponent::new); } /** * This category contains descriptive protocols for the production * of this entity. * @return PdbxEntityProdProtocol */ public PdbxEntityProdProtocol getPdbxEntityProdProtocol() { return delegate.getCategory("pdbx_entity_prod_protocol", PdbxEntityProdProtocol::new); } /** * This category contains details for process steps that are * not explicitly catered for elsewhere. It provides some basic * details as well as placeholders for a list of parameters and * values (the category PDBX_ENTITY_SRC_GEN_PROD_OTHER_PARAMETER). * Note that processes that have been modelled explicitly should * not be represented using this category. * @return PdbxEntitySrcGenProdOther */ public PdbxEntitySrcGenProdOther getPdbxEntitySrcGenProdOther() { return delegate.getCategory("pdbx_entity_src_gen_prod_other", PdbxEntitySrcGenProdOther::new); } /** * This category contains parameters and values required to capture * information about a particular process step * @return PdbxEntitySrcGenProdOtherParameter */ public PdbxEntitySrcGenProdOtherParameter getPdbxEntitySrcGenProdOtherParameter() { return delegate.getCategory("pdbx_entity_src_gen_prod_other_parameter", PdbxEntitySrcGenProdOtherParameter::new); } /** * This category contains details for the PCR steps used in * the overall protein production process. The PCR is assumed * to be applied to the result of the previous production step, or the * gene source if this is the first production step. * @return PdbxEntitySrcGenProdPcr */ public PdbxEntitySrcGenProdPcr getPdbxEntitySrcGenProdPcr() { return delegate.getCategory("pdbx_entity_src_gen_prod_pcr", PdbxEntitySrcGenProdPcr::new); } /** * This category contains details for the DIGEST steps used in * the overall protein production process. The digestion is assumed * to be applied to the result of the previous production step, or the * gene source if this is the first production step. * @return PdbxEntitySrcGenProdDigest */ public PdbxEntitySrcGenProdDigest getPdbxEntitySrcGenProdDigest() { return delegate.getCategory("pdbx_entity_src_gen_prod_digest", PdbxEntitySrcGenProdDigest::new); } /** * This category contains details for the cloning steps used in * the overall protein production process. Each row in PDBX_ENTITY_SRC_GEN_CLONE * should have an equivalent row in either PDBX_ENTITY_SRC_GEN_CLONE_LIGATION or * PDBX_ENTITY_SRC_GEN_CLONE_RECOMBINATION. If only summary information is * provided data in the later two categories may be omitted. * @return PdbxEntitySrcGenClone */ public PdbxEntitySrcGenClone getPdbxEntitySrcGenClone() { return delegate.getCategory("pdbx_entity_src_gen_clone", PdbxEntitySrcGenClone::new); } /** * This category contains details for the ligation-based cloning steps used in * the overall protein production process. * _pdbx_entity_src_gen_clone_ligation.clone_step_id in this category * must point at a defined _pdbx_entity_src_gen_clone.step_id. The details in * PDBX_ENTITY_SRC_GEN_CLONE_LIGATION extend the details in PDBX_ENTITY_SRC_GEN_CLONE * to cover ligation dependent cloning steps. * @return PdbxEntitySrcGenCloneLigation */ public PdbxEntitySrcGenCloneLigation getPdbxEntitySrcGenCloneLigation() { return delegate.getCategory("pdbx_entity_src_gen_clone_ligation", PdbxEntitySrcGenCloneLigation::new); } /** * This category contains details for the recombination-based cloning steps * used in the overall protein production process. It is assumed that these * reactions will use commercially available kits. * _pdbx_entity_src_gen_clone_recombination.clone_step_id in this category * must point at a defined _pdbx_entity_src_gen_clone.step_id. The details in * PDBX_ENTITY_SRC_GEN_CLONE_RECOMBINATION extend the details in PDBX_ENTITY_SRC_GEN_CLONE * to cover recombination dependent cloning steps. * @return PdbxEntitySrcGenCloneRecombination */ public PdbxEntitySrcGenCloneRecombination getPdbxEntitySrcGenCloneRecombination() { return delegate.getCategory("pdbx_entity_src_gen_clone_recombination", PdbxEntitySrcGenCloneRecombination::new); } /** * This category contains details for the EXPRESSION steps used in * the overall protein production process. It is hoped that this category * will cover all forms of cell-based expression by reading induction as * induction/transformation/transfection. * @return PdbxEntitySrcGenExpress */ public PdbxEntitySrcGenExpress getPdbxEntitySrcGenExpress() { return delegate.getCategory("pdbx_entity_src_gen_express", PdbxEntitySrcGenExpress::new); } /** * This category contains details for OD time series used to monitor a * given EXPRESSION step used in the overall protein production process. * @return PdbxEntitySrcGenExpressTimepoint */ public PdbxEntitySrcGenExpressTimepoint getPdbxEntitySrcGenExpressTimepoint() { return delegate.getCategory("pdbx_entity_src_gen_express_timepoint", PdbxEntitySrcGenExpressTimepoint::new); } /** * This category contains details for the cell lysis steps used in * the overall protein production process. * @return PdbxEntitySrcGenLysis */ public PdbxEntitySrcGenLysis getPdbxEntitySrcGenLysis() { return delegate.getCategory("pdbx_entity_src_gen_lysis", PdbxEntitySrcGenLysis::new); } /** * This category contains details for the refolding steps used in * the overall protein production process. * @return PdbxEntitySrcGenRefold */ public PdbxEntitySrcGenRefold getPdbxEntitySrcGenRefold() { return delegate.getCategory("pdbx_entity_src_gen_refold", PdbxEntitySrcGenRefold::new); } /** * This category contains details for the protein purification * tag removal steps used in the overall protein production process * @return PdbxEntitySrcGenProteolysis */ public PdbxEntitySrcGenProteolysis getPdbxEntitySrcGenProteolysis() { return delegate.getCategory("pdbx_entity_src_gen_proteolysis", PdbxEntitySrcGenProteolysis::new); } /** * This category contains details for the chromatographic steps used in the * purification of the protein. * @return PdbxEntitySrcGenChrom */ public PdbxEntitySrcGenChrom getPdbxEntitySrcGenChrom() { return delegate.getCategory("pdbx_entity_src_gen_chrom", PdbxEntitySrcGenChrom::new); } /** * This category contains details for the fraction steps used in * the overall protein production process. Examples of fractionation * steps are centrifugation and magnetic bead pull-down purification. * @return PdbxEntitySrcGenFract */ public PdbxEntitySrcGenFract getPdbxEntitySrcGenFract() { return delegate.getCategory("pdbx_entity_src_gen_fract", PdbxEntitySrcGenFract::new); } /** * This category contains details for the final purified protein product. Note * that this category does not contain the amino acid sequence of the protein. * The sequence will be found in the ENTITY_POLY_SEQ entry with matching * entity_id. * Only one PDBX_ENTITY_SRC_GEN_PURE category is allowed per entity, hence there is * no step_id for this category. * @return PdbxEntitySrcGenPure */ public PdbxEntitySrcGenPure getPdbxEntitySrcGenPure() { return delegate.getCategory("pdbx_entity_src_gen_pure", PdbxEntitySrcGenPure::new); } /** * This category contains details of protein characterisation. It * refers to the characteristion of the product of a specific * step. * @return PdbxEntitySrcGenCharacter */ public PdbxEntitySrcGenCharacter getPdbxEntitySrcGenCharacter() { return delegate.getCategory("pdbx_entity_src_gen_character", PdbxEntitySrcGenCharacter::new); } /** * Data items in the PDBX_CONSTRUCT category specify a sequence of * nucleic acids or amino acids. It is a catch-all that may be used to * provide details of sequences known to be relevant to the project as well * as primers, plasmids, proteins and such like that are either used or * produced during the protein production process. Molecules described * here are not necessarily complete, so for instance it would be * possible to include either a complete plasmid or just its insert. * This category may be considered as an abbreviated form of _entity where * the molecules described are not required to appear in the final co-ordinates. * * Note that the details provided here all pertain to a single entry as defined * at deposition. It is anticipated that _pdbx_construct.id would also be * composed of a sequence that is unique within a given site prefixed by a code * that identifies that site and would, therefore, be GLOBALLY unique. Thus * this category could also be used locally to store details about the different * constructs used during protein production without reference to the entry_id * (which only becomes a meaningful concept during deposition). * @return PdbxConstruct */ public PdbxConstruct getPdbxConstruct() { return delegate.getCategory("pdbx_construct", PdbxConstruct::new); } /** * Data items in the PDBX_CONSTRUCT_FEATURE category may be used to * specify various properties of a nucleic acid sequence used during * protein production. * @return PdbxConstructFeature */ public PdbxConstructFeature getPdbxConstructFeature() { return delegate.getCategory("pdbx_construct_feature", PdbxConstructFeature::new); } /** * The details about each robotic system used to collect data for this * project. * @return PdbxRobotSystem */ public PdbxRobotSystem getPdbxRobotSystem() { return delegate.getCategory("pdbx_robot_system", PdbxRobotSystem::new); } /** * Data items in the PDBX_BUFFER category * record details of the sample buffer. * @return PdbxBuffer */ public PdbxBuffer getPdbxBuffer() { return delegate.getCategory("pdbx_buffer", PdbxBuffer::new); } /** * Constituents of buffer in sample * @return PdbxBufferComponents */ public PdbxBufferComponents getPdbxBufferComponents() { return delegate.getCategory("pdbx_buffer_components", PdbxBufferComponents::new); } /** * Data items in the PDBX_DOMAIN category record information * about domain definitions. * * A domain need not correspond to a completely polypeptide chain; * it can be composed of one or more segments in a single chain, * or by segments from more than one chain. * @return PdbxDomain */ public PdbxDomain getPdbxDomain() { return delegate.getCategory("pdbx_domain", PdbxDomain::new); } /** * Data items in the PDBX_DOMAIN_RANGE category identify the * beginning and ending points of polypeptide chain segments * that form all or part of a domain. * @return PdbxDomainRange */ public PdbxDomainRange getPdbxDomainRange() { return delegate.getCategory("pdbx_domain_range", PdbxDomainRange::new); } /** * Data items in the PDBX_SEQUENCE_RANGE category identify the * beginning and ending points of polypeptide sequence segments. * @return PdbxSequenceRange */ public PdbxSequenceRange getPdbxSequenceRange() { return delegate.getCategory("pdbx_sequence_range", PdbxSequenceRange::new); } /** * Data items in the PDBX_FEATURE_ENTRY category records * information about properties pertaining to this * structure entry. * @return PdbxFeatureEntry */ public PdbxFeatureEntry getPdbxFeatureEntry() { return delegate.getCategory("pdbx_feature_entry", PdbxFeatureEntry::new); } /** * Data items in the PDBX_FEATURE_DOMAIN category records * information about properties pertaining to this structure * domain. * @return PdbxFeatureDomain */ public PdbxFeatureDomain getPdbxFeatureDomain() { return delegate.getCategory("pdbx_feature_domain", PdbxFeatureDomain::new); } /** * Data items in the PDBX_FEATURE_SEQUENCE_RANGE category * records information about properties pertaining to * this structure sequence_range. * @return PdbxFeatureSequenceRange */ public PdbxFeatureSequenceRange getPdbxFeatureSequenceRange() { return delegate.getCategory("pdbx_feature_sequence_range", PdbxFeatureSequenceRange::new); } /** * Data items in the PDBX_FEATURE_ASSEMBLY category records * information about properties pertaining to this * structural assembly. * @return PdbxFeatureAssembly */ public PdbxFeatureAssembly getPdbxFeatureAssembly() { return delegate.getCategory("pdbx_feature_assembly", PdbxFeatureAssembly::new); } /** * Data items in the PDBX_FEATURE_MONOMER category records * information about properties pertaining to particular * monomers in this structure. * @return PdbxFeatureMonomer */ public PdbxFeatureMonomer getPdbxFeatureMonomer() { return delegate.getCategory("pdbx_feature_monomer", PdbxFeatureMonomer::new); } /** * Data items in the pdbx_exptl_pd record information about * powder sample preparations. * @return PdbxExptlPd */ public PdbxExptlPd getPdbxExptlPd() { return delegate.getCategory("pdbx_exptl_pd", PdbxExptlPd::new); } /** * Details decribing crystallographic twinning. * @return PdbxReflnsTwin */ public PdbxReflnsTwin getPdbxReflnsTwin() { return delegate.getCategory("pdbx_reflns_twin", PdbxReflnsTwin::new); } /** * Special features of this structural entry. * @return PdbxStructInfo */ public PdbxStructInfo getPdbxStructInfo() { return delegate.getCategory("pdbx_struct_info", PdbxStructInfo::new); } /** * Describes the origin of the experimental data used in this * entry. * @return PdbxReRefinement */ public PdbxReRefinement getPdbxReRefinement() { return delegate.getCategory("pdbx_re_refinement", PdbxReRefinement::new); } /** * Properties and features of structural assemblies. * @return PdbxStructAssemblyProp */ public PdbxStructAssemblyProp getPdbxStructAssemblyProp() { return delegate.getCategory("pdbx_struct_assembly_prop", PdbxStructAssemblyProp::new); } /** * Data items in the PDBX_STRUCT_REF_SEQ_FEATURE category provide a * mechanism for identifying and annotating sequence features. * @return PdbxStructRefSeqFeature */ public PdbxStructRefSeqFeature getPdbxStructRefSeqFeature() { return delegate.getCategory("pdbx_struct_ref_seq_feature", PdbxStructRefSeqFeature::new); } /** * Data items in the PDBX_STRUCT_REF_SEQ_FEATURE_PROP category provide a * mechanism for identifying and annotating properties of sequence features. * @return PdbxStructRefSeqFeatureProp */ public PdbxStructRefSeqFeatureProp getPdbxStructRefSeqFeatureProp() { return delegate.getCategory("pdbx_struct_ref_seq_feature_prop", PdbxStructRefSeqFeatureProp::new); } /** * Data items in the PDBX_STRUCT_CHEM_COMP_DIAGNOSTICS category provides * structural diagnostics in chemical components instances. * @return PdbxStructChemCompDiagnostics */ public PdbxStructChemCompDiagnostics getPdbxStructChemCompDiagnostics() { return delegate.getCategory("pdbx_struct_chem_comp_diagnostics", PdbxStructChemCompDiagnostics::new); } /** * PDBX_CHEM_COMP_SYNONYMS holds chemical name and synonym correspondences. * @return PdbxChemCompSynonyms */ public PdbxChemCompSynonyms getPdbxChemCompSynonyms() { return delegate.getCategory("pdbx_chem_comp_synonyms", PdbxChemCompSynonyms::new); } /** * Additional features associated with the chemical component. * @return PdbxChemCompFeature */ public PdbxChemCompFeature getPdbxChemCompFeature() { return delegate.getCategory("pdbx_chem_comp_feature", PdbxChemCompFeature::new); } /** * The details of the composition of the coordinate model. * @return PdbxCoordinateModel */ public PdbxCoordinateModel getPdbxCoordinateModel() { return delegate.getCategory("pdbx_coordinate_model", PdbxCoordinateModel::new); } /** * Data items in the PDBX_STRUCT_CHEM_COMP_FEATURE category provides * structural annotations in chemical components instances. * @return PdbxStructChemCompFeature */ public PdbxStructChemCompFeature getPdbxStructChemCompFeature() { return delegate.getCategory("pdbx_struct_chem_comp_feature", PdbxStructChemCompFeature::new); } /** * Data items in the DIFFRN_REFLNS_SHELL category record details about * the reflection data set within shells of resolution. * @return PdbxDiffrnReflnsShell */ public PdbxDiffrnReflnsShell getPdbxDiffrnReflnsShell() { return delegate.getCategory("pdbx_diffrn_reflns_shell", PdbxDiffrnReflnsShell::new); } /** * This category provides a table of upper and lower distance * limits used as criteria in determining covalent bonds. * The table is organized by atom type pairs. * @return PdbxBondDistanceLimits */ public PdbxBondDistanceLimits getPdbxBondDistanceLimits() { return delegate.getCategory("pdbx_bond_distance_limits", PdbxBondDistanceLimits::new); } /** * Data items in the PDBX_SOLN_SCATTER category record details about a * solution scattering experiment * @return PdbxSolnScatter */ public PdbxSolnScatter getPdbxSolnScatter() { return delegate.getCategory("pdbx_soln_scatter", PdbxSolnScatter::new); } /** * Data items in the PDBX_SOLN_SCATTER_MODEL category record details about the * homology model fitting to the solution scatter data. * @return PdbxSolnScatterModel */ public PdbxSolnScatterModel getPdbxSolnScatterModel() { return delegate.getCategory("pdbx_soln_scatter_model", PdbxSolnScatterModel::new); } /** * Data items in the CHEM_COMP_DESCRIPTOR category provide * string descriptors of component chemical structure. * @return PdbxChemCompDescriptor */ public PdbxChemCompDescriptor getPdbxChemCompDescriptor() { return delegate.getCategory("pdbx_chem_comp_descriptor", PdbxChemCompDescriptor::new); } /** * Data items in the CHEM_COMP_IDENTIFIER category provide * identifiers for chemical components. * @return PdbxChemCompIdentifier */ public PdbxChemCompIdentifier getPdbxChemCompIdentifier() { return delegate.getCategory("pdbx_chem_comp_identifier", PdbxChemCompIdentifier::new); } /** * Data items in the PDBX_CHEM_COMP_IMPORT category identify * existing chemical components to be imported into the * current component definition. Components in this list * can be edited by instructions in categories * pdbx_chem_comp_atom_edit and pdbx_chem_comp_bond_edit. * @return PdbxChemCompImport */ public PdbxChemCompImport getPdbxChemCompImport() { return delegate.getCategory("pdbx_chem_comp_import", PdbxChemCompImport::new); } /** * Data items in the PDBX_CHEM_COMP_ATOM_EDIT category provide * atom level editing instructions to be applied to imported * chemical components. * @return PdbxChemCompAtomEdit */ public PdbxChemCompAtomEdit getPdbxChemCompAtomEdit() { return delegate.getCategory("pdbx_chem_comp_atom_edit", PdbxChemCompAtomEdit::new); } /** * Data items in the PDBX_CHEM_COMP_BOND_EDIT category provide * bond level editing instructions to be applied to imported * chemical components. * @return PdbxChemCompBondEdit */ public PdbxChemCompBondEdit getPdbxChemCompBondEdit() { return delegate.getCategory("pdbx_chem_comp_bond_edit", PdbxChemCompBondEdit::new); } /** * Data items in the PDBX_CHEM_COMP_AUDIT category records * the status and tracking information for this component. * @return PdbxChemCompAudit */ public PdbxChemCompAudit getPdbxChemCompAudit() { return delegate.getCategory("pdbx_chem_comp_audit", PdbxChemCompAudit::new); } /** * Data items in the PDBX_VALIDATE_CLOSE_CONTACT category list the * atoms within the entry that are in close contact with regard * the distances expected from either covalent bonding or closest * approach by van der Waals contacts. Contacts within * the asymmetric unit are considered. * * For those contacts not involving hydrogen a limit of * 2.2 angstroms is used. For contacts involving a hydrogen atom * a cutoff of 1.6 angstroms is used. * @return PdbxValidateCloseContact */ public PdbxValidateCloseContact getPdbxValidateCloseContact() { return delegate.getCategory("pdbx_validate_close_contact", PdbxValidateCloseContact::new); } /** * Data items in the PDBX_VALIDATE_SYMM_CONTACT category list the * atoms within the entry that are in close contact with regard * the distances expected from either covalent bonding or closest * approach by van der Waals contacts. Contacts with * for symmetry related contacts are considered. * For those contacts not involving hydrogen a limit of * 2.2 angstroms is used. For contacts involving a hydrogen atom * a cutoff of 1.6 angstrom is used. * @return PdbxValidateSymmContact */ public PdbxValidateSymmContact getPdbxValidateSymmContact() { return delegate.getCategory("pdbx_validate_symm_contact", PdbxValidateSymmContact::new); } /** * Data items in the PDBX_VALIDATE_RMSD_BOND category list the * covalent bonds that have values which deviate from expected * values by more than 6*rmsd. * @return PdbxValidateRmsdBond */ public PdbxValidateRmsdBond getPdbxValidateRmsdBond() { return delegate.getCategory("pdbx_validate_rmsd_bond", PdbxValidateRmsdBond::new); } /** * Data items in the PDBX_VALIDATE_RMSD_ANGLE category list * the covalent bond angles found in an entry that have * values which deviate from expected values by more * than 6*rmsd for the particular entry from the expected standard * value * @return PdbxValidateRmsdAngle */ public PdbxValidateRmsdAngle getPdbxValidateRmsdAngle() { return delegate.getCategory("pdbx_validate_rmsd_angle", PdbxValidateRmsdAngle::new); } /** * Data items in the PDBX_VALIDATE_TORSION category list the * residues with torsion angles outside the expected ramachandran regions * @return PdbxValidateTorsion */ public PdbxValidateTorsion getPdbxValidateTorsion() { return delegate.getCategory("pdbx_validate_torsion", PdbxValidateTorsion::new); } /** * Data items in the PDBX_VALIDATE_PEPTIDE_OMEGA category list the * residues that contain peptide bonds deviate * significantly from both cis and trans conformation. * cis bonds, if any, are listed on cispep records. * trans is defined as 180 +/- 30 and * cis is defined as 0 +/- 30 degrees. * @return PdbxValidatePeptideOmega */ public PdbxValidatePeptideOmega getPdbxValidatePeptideOmega() { return delegate.getCategory("pdbx_validate_peptide_omega", PdbxValidatePeptideOmega::new); } /** * Data items in the PDBX_VALIDATE_CHIRAL category list the * residues that contain unexpected configuration of chiral * centers. * IMPROPER HA N C CB chirality CA * IMPROPER HB1 HB2 CA CG stereo CB * as this number approaches (+) or (-) 180.0, then the * error in predicting the true chirality of the center increases. * Improper dihedrals are a measure of the chirality/planarity of the * structure at a specific atom. Values around -35 or +35 are expected * for chiral atoms, and values around 0 for planar atoms. * HERE improper C---N----CA---CB done * expected answer is around -120 mean -122.52 * D-amino acid is +120.0 * @return PdbxValidateChiral */ public PdbxValidateChiral getPdbxValidateChiral() { return delegate.getCategory("pdbx_validate_chiral", PdbxValidateChiral::new); } /** * Data items in the PDBX_VALIDATE_PLANES category list the * residues that contain unexpected deviations from planes * centers. * @return PdbxValidatePlanes */ public PdbxValidatePlanes getPdbxValidatePlanes() { return delegate.getCategory("pdbx_validate_planes", PdbxValidatePlanes::new); } /** * Data items in the PDBX_VALIDATE_PLANES_ATOM category list the * residues that contain unexpected deviations from planes * centers. * @return PdbxValidatePlanesAtom */ public PdbxValidatePlanesAtom getPdbxValidatePlanesAtom() { return delegate.getCategory("pdbx_validate_planes_atom", PdbxValidatePlanesAtom::new); } /** * Data items in the PDBX_VALIDATE_MAIN_CHAIN_PLANE category list the * residues that contain unexpected deviations from planes * for main chain atoms as defined by the improper torsion * angle describing planarity: * * PLANARITY = C(i-1) - CA(i-1) - N(i) - O(i-1) ==> planar < 5 * as a pseudo torsion * @return PdbxValidateMainChainPlane */ public PdbxValidateMainChainPlane getPdbxValidateMainChainPlane() { return delegate.getCategory("pdbx_validate_main_chain_plane", PdbxValidateMainChainPlane::new); } /** * Data items in the PDBX_STRUCT_CONN_ANGLE category record the angles * in connections between portions of the structure. * @return PdbxStructConnAngle */ public PdbxStructConnAngle getPdbxStructConnAngle() { return delegate.getCategory("pdbx_struct_conn_angle", PdbxStructConnAngle::new); } /** * Data items in the PDBX_UNOBS_OR_ZERO_OCC_RESIDUES category list the * residues within the entry that are not observed or have zero occupancy. * @return PdbxUnobsOrZeroOccResidues */ public PdbxUnobsOrZeroOccResidues getPdbxUnobsOrZeroOccResidues() { return delegate.getCategory("pdbx_unobs_or_zero_occ_residues", PdbxUnobsOrZeroOccResidues::new); } /** * Data items in the PDBX_UNOBS_OR_ZERO_OCC_ATOMS category list the * atoms within the entry that are either unobserved or have zero occupancy/ * @return PdbxUnobsOrZeroOccAtoms */ public PdbxUnobsOrZeroOccAtoms getPdbxUnobsOrZeroOccAtoms() { return delegate.getCategory("pdbx_unobs_or_zero_occ_atoms", PdbxUnobsOrZeroOccAtoms::new); } /** * Data items in the PDBX_ENTRY_DETAILS category provide additional * details about this entry. * @return PdbxEntryDetails */ public PdbxEntryDetails getPdbxEntryDetails() { return delegate.getCategory("pdbx_entry_details", PdbxEntryDetails::new); } /** * Data items in the PDBX_STRUCT_MOD_RESIDUE category list the * modified polymer components in the entry and provide some * details describing the nature of the modification. * @return PdbxStructModResidue */ public PdbxStructModResidue getPdbxStructModResidue() { return delegate.getCategory("pdbx_struct_mod_residue", PdbxStructModResidue::new); } /** * Data items in the PDBX_STRUCT_REF_SEQ_INSERTION category * annotate insertions in the sequence of the entity described * in the referenced database entry. * @return PdbxStructRefSeqInsertion */ public PdbxStructRefSeqInsertion getPdbxStructRefSeqInsertion() { return delegate.getCategory("pdbx_struct_ref_seq_insertion", PdbxStructRefSeqInsertion::new); } /** * Data items in the PDBX_STRUCT_REF_SEQ_INSERTION category * annotate deletions in the sequence of the entity described * in the referenced database entry. * @return PdbxStructRefSeqDeletion */ public PdbxStructRefSeqDeletion getPdbxStructRefSeqDeletion() { return delegate.getCategory("pdbx_struct_ref_seq_deletion", PdbxStructRefSeqDeletion::new); } /** * Data items in the PDBX_REMEDIATION_ATOM_SITE_MAPPING category records * mapping information between selected molecular entities that have been * chemically redefined. The prior and current atom nomenclature is * tabulated in this category. * @return PdbxRemediationAtomSiteMapping */ public PdbxRemediationAtomSiteMapping getPdbxRemediationAtomSiteMapping() { return delegate.getCategory("pdbx_remediation_atom_site_mapping", PdbxRemediationAtomSiteMapping::new); } /** * Data items in the PDBX_VALIDATE_POLYMER_LINKAGE category list the * polymer linkages within the entry that are outside of typlical * covalent distances. * @return PdbxValidatePolymerLinkage */ public PdbxValidatePolymerLinkage getPdbxValidatePolymerLinkage() { return delegate.getCategory("pdbx_validate_polymer_linkage", PdbxValidatePolymerLinkage::new); } /** * Data items in the PDBX_HELICAL_SYMMETRY category record details about the * helical symmetry group associated with this entry. * @return PdbxHelicalSymmetry */ public PdbxHelicalSymmetry getPdbxHelicalSymmetry() { return delegate.getCategory("pdbx_helical_symmetry", PdbxHelicalSymmetry::new); } /** * Data items in the PDBX_POINT_SYMMETRY category record details about the * point symmetry group associated with this entry. * @return PdbxPointSymmetry */ public PdbxPointSymmetry getPdbxPointSymmetry() { return delegate.getCategory("pdbx_point_symmetry", PdbxPointSymmetry::new); } /** * Data items in the PDBX_STRUCT_ENTITY_INST category record details about the * structural elements in the deposited entry. The entity instance is a method * neutral identifier for the observed molecular entities in the deposited coordinate * set. * @return PdbxStructEntityInst */ public PdbxStructEntityInst getPdbxStructEntityInst() { return delegate.getCategory("pdbx_struct_entity_inst", PdbxStructEntityInst::new); } /** * Data items in the PDBX_STRUCT_OPER_LIST category describe * Cartesian rotation and translation operations required to * generate or transform the coordinates deposited with this entry. * @return PdbxStructOperList */ public PdbxStructOperList getPdbxStructOperList() { return delegate.getCategory("pdbx_struct_oper_list", PdbxStructOperList::new); } /** * Data items in the PDBX_STRUCT_ASSEMBLY category record details about * the structural elements that form macromolecular assemblies. * @return PdbxStructAssembly */ public PdbxStructAssembly getPdbxStructAssembly() { return delegate.getCategory("pdbx_struct_assembly", PdbxStructAssembly::new); } /** * Data items in the PDBX_STRUCT_ASSEMBLY_GEN category record details about * the generation of each macromolecular assemblies. The PDBX_STRUCT_ASSEMBLY_GEN * data items provide the specifications of the components that * constitute that assembly in terms of cartesian transformations. * @return PdbxStructAssemblyGen */ public PdbxStructAssemblyGen getPdbxStructAssemblyGen() { return delegate.getCategory("pdbx_struct_assembly_gen", PdbxStructAssemblyGen::new); } /** * Data items in the PDBX_STRUCT_ASYM_GEN category record details about * the generation of the crystallographic asymmetric unit. The * PDBX_STRUCT_ASYM_GEN data items provide the specifications of the * components that constitute the asymmetric unit in terms of cartesian * transformations of deposited coordinates. * @return PdbxStructAsymGen */ public PdbxStructAsymGen getPdbxStructAsymGen() { return delegate.getCategory("pdbx_struct_asym_gen", PdbxStructAsymGen::new); } /** * Data items in the PDBX_STRUCT_MSYM_GEN category record details about * the generation of the minimal asymmetric unit. For instance, this * category can be used to provide this information for helical and point * symmetry systems. The PDBX_STRUCT_MSYM_GEN data items provide the * specifications of the components that constitute the asymmetric unit * in terms of cartesian transformations of deposited coordinates. * @return PdbxStructMsymGen */ public PdbxStructMsymGen getPdbxStructMsymGen() { return delegate.getCategory("pdbx_struct_msym_gen", PdbxStructMsymGen::new); } /** * Data items in the PDBX_STRUCT_LEGACY_OPER_LIST category describe * Cartesian rotation and translation operations required to * generate or transform the coordinates deposited with this entry. * * This category provides a container for matrices used to construct * icosahedral assemblies in legacy entries. * @return PdbxStructLegacyOperList */ public PdbxStructLegacyOperList getPdbxStructLegacyOperList() { return delegate.getCategory("pdbx_struct_legacy_oper_list", PdbxStructLegacyOperList::new); } /** * Data items in the PDBX_CHEM_COMP_ATOM_FEATURE category provide * a selected list of atom level features for the chemical component. * @return PdbxChemCompAtomFeature */ public PdbxChemCompAtomFeature getPdbxChemCompAtomFeature() { return delegate.getCategory("pdbx_chem_comp_atom_feature", PdbxChemCompAtomFeature::new); } /** * Data items in the PDBX_REFERENCE_MOLECULE_FAMILY category identify * entity families. * @return PdbxReferenceMoleculeFamily */ public PdbxReferenceMoleculeFamily getPdbxReferenceMoleculeFamily() { return delegate.getCategory("pdbx_reference_molecule_family", PdbxReferenceMoleculeFamily::new); } /** * Data items in the PDBX_REFERENCE_MOLECULE_LIST category record * reference information about small polymer molecules. * @return PdbxReferenceMoleculeList */ public PdbxReferenceMoleculeList getPdbxReferenceMoleculeList() { return delegate.getCategory("pdbx_reference_molecule_list", PdbxReferenceMoleculeList::new); } /** * Data items in the PDBX_REFERENCE_MOLECULE category record * reference information about small polymer molecules. * @return PdbxReferenceMolecule */ public PdbxReferenceMolecule getPdbxReferenceMolecule() { return delegate.getCategory("pdbx_reference_molecule", PdbxReferenceMolecule::new); } /** * Data items in the PDBX_REFERENCE_ENTITY_LIST category record * the list of entities within each reference molecule. * @return PdbxReferenceEntityList */ public PdbxReferenceEntityList getPdbxReferenceEntityList() { return delegate.getCategory("pdbx_reference_entity_list", PdbxReferenceEntityList::new); } /** * Data items in the PDBX_REFERENCE_ENTITY_NONPOLY category record * the list of entities within each reference molecule. * @return PdbxReferenceEntityNonpoly */ public PdbxReferenceEntityNonpoly getPdbxReferenceEntityNonpoly() { return delegate.getCategory("pdbx_reference_entity_nonpoly", PdbxReferenceEntityNonpoly::new); } /** * Data items in the PDBX_REFERENCE_ENTITY_LINK category give details about * the linkages between entities within reference molecules. * @return PdbxReferenceEntityLink */ public PdbxReferenceEntityLink getPdbxReferenceEntityLink() { return delegate.getCategory("pdbx_reference_entity_link", PdbxReferenceEntityLink::new); } /** * Data items in the PDBX_REFERENCE_ENTITY_POLY_LINK category give details about * polymer linkages including both standard and non-standard linkages between * polymer componnents. * @return PdbxReferenceEntityPolyLink */ public PdbxReferenceEntityPolyLink getPdbxReferenceEntityPolyLink() { return delegate.getCategory("pdbx_reference_entity_poly_link", PdbxReferenceEntityPolyLink::new); } /** * Data items in the PDBX_REFERENCE_ENTITY_POLY category record details about * the polymer, such as the type of the polymer, the number of * monomers and whether it has nonstandard features. * @return PdbxReferenceEntityPoly */ public PdbxReferenceEntityPoly getPdbxReferenceEntityPoly() { return delegate.getCategory("pdbx_reference_entity_poly", PdbxReferenceEntityPoly::new); } /** * Data items in the PDBX_REFERENCE_ENTITY_POLY_SEQ category specify the sequence * of monomers in a polymer. * @return PdbxReferenceEntityPolySeq */ public PdbxReferenceEntityPolySeq getPdbxReferenceEntityPolySeq() { return delegate.getCategory("pdbx_reference_entity_poly_seq", PdbxReferenceEntityPolySeq::new); } /** * Additional features associated with the reference entity. * @return PdbxReferenceEntitySequence */ public PdbxReferenceEntitySequence getPdbxReferenceEntitySequence() { return delegate.getCategory("pdbx_reference_entity_sequence", PdbxReferenceEntitySequence::new); } /** * Data items in the PDBX_REFERENCE_ENTITY_SRC_NAT category record * details of the source from which the entity was obtained. * @return PdbxReferenceEntitySrcNat */ public PdbxReferenceEntitySrcNat getPdbxReferenceEntitySrcNat() { return delegate.getCategory("pdbx_reference_entity_src_nat", PdbxReferenceEntitySrcNat::new); } /** * Data items in the PDBX_REFERENCE_MOLECULE_DETAILS category records * textual details about small polymer molecules. * @return PdbxReferenceMoleculeDetails */ public PdbxReferenceMoleculeDetails getPdbxReferenceMoleculeDetails() { return delegate.getCategory("pdbx_reference_molecule_details", PdbxReferenceMoleculeDetails::new); } /** * Data items in the PDBX_REFERENCE_MOLECULE_SYNONYMS category records * synonym names for reference entities. * @return PdbxReferenceMoleculeSynonyms */ public PdbxReferenceMoleculeSynonyms getPdbxReferenceMoleculeSynonyms() { return delegate.getCategory("pdbx_reference_molecule_synonyms", PdbxReferenceMoleculeSynonyms::new); } /** * Data items in the PDBX_REFERENCE_ENTITY_SUBCOMPONENTS category records * subcomponent sequence from which this entity could be built. * @return PdbxReferenceEntitySubcomponents */ public PdbxReferenceEntitySubcomponents getPdbxReferenceEntitySubcomponents() { return delegate.getCategory("pdbx_reference_entity_subcomponents", PdbxReferenceEntitySubcomponents::new); } /** * Data items in the PDBX_REFERENCE_MOLECULE_ANNOTATION category specify * additional annotation relevant to the molecular entities. * @return PdbxReferenceMoleculeAnnotation */ public PdbxReferenceMoleculeAnnotation getPdbxReferenceMoleculeAnnotation() { return delegate.getCategory("pdbx_reference_molecule_annotation", PdbxReferenceMoleculeAnnotation::new); } /** * Additional features associated with the reference entity. * @return PdbxReferenceMoleculeFeatures */ public PdbxReferenceMoleculeFeatures getPdbxReferenceMoleculeFeatures() { return delegate.getCategory("pdbx_reference_molecule_features", PdbxReferenceMoleculeFeatures::new); } /** * Data items in the PDBX_REFERENCE_MOLECULE_RELATED_STRUCTURES category record * details of the structural examples in related databases for this entity. * @return PdbxReferenceMoleculeRelatedStructures */ public PdbxReferenceMoleculeRelatedStructures getPdbxReferenceMoleculeRelatedStructures() { return delegate.getCategory("pdbx_reference_molecule_related_structures", PdbxReferenceMoleculeRelatedStructures::new); } /** * Data items in the PDBX_STRUCT_GROUP_LIST define groups of related components * or atoms. * @return PdbxStructGroupList */ public PdbxStructGroupList getPdbxStructGroupList() { return delegate.getCategory("pdbx_struct_group_list", PdbxStructGroupList::new); } /** * Data items in the PDBX_STRUCT_GROUP_COMPONENTS category list component-level * group assignments within the entry. Groups are defined and described in category * PDBX_STRUCT_GROUP_LIST. * @return PdbxStructGroupComponents */ public PdbxStructGroupComponents getPdbxStructGroupComponents() { return delegate.getCategory("pdbx_struct_group_components", PdbxStructGroupComponents::new); } /** * Data items in the PDBX_STRUCT_GROUP_COMPONENT_RANGE category define a structural * group as a continuous span chemical components. * @return PdbxStructGroupComponentRange */ public PdbxStructGroupComponentRange getPdbxStructGroupComponentRange() { return delegate.getCategory("pdbx_struct_group_component_range", PdbxStructGroupComponentRange::new); } /** * Data items in the PDBX_PRD_AUDIT category records * the status and tracking information for this molecule. * @return PdbxPrdAudit */ public PdbxPrdAudit getPdbxPrdAudit() { return delegate.getCategory("pdbx_prd_audit", PdbxPrdAudit::new); } /** * Data items in the PDBX_FAMILY_PRD_AUDIT category records * the status and tracking information for this family. * @return PdbxFamilyPrdAudit */ public PdbxFamilyPrdAudit getPdbxFamilyPrdAudit() { return delegate.getCategory("pdbx_family_prd_audit", PdbxFamilyPrdAudit::new); } /** * Data items in the PDBX_MOLECULE category identify reference molecules * within a PDB entry. * @return PdbxMolecule */ public PdbxMolecule getPdbxMolecule() { return delegate.getCategory("pdbx_molecule", PdbxMolecule::new); } /** * Data items in the PDBX_MOLECULE_FEATURES category record features of molecules * within a PDB entry. * @return PdbxMoleculeFeatures */ public PdbxMoleculeFeatures getPdbxMoleculeFeatures() { return delegate.getCategory("pdbx_molecule_features", PdbxMoleculeFeatures::new); } /** * Data items in the PDBX_FAMILY_GROUP_INDEX category record * the family membership in family groups. * @return PdbxFamilyGroupIndex */ public PdbxFamilyGroupIndex getPdbxFamilyGroupIndex() { return delegate.getCategory("pdbx_family_group_index", PdbxFamilyGroupIndex::new); } /** * Data items in the PDBX_DISTANT_SOLVENT_ATOMS category list the * solvent atoms remote from any macromolecule. * @return PdbxDistantSolventAtoms */ public PdbxDistantSolventAtoms getPdbxDistantSolventAtoms() { return delegate.getCategory("pdbx_distant_solvent_atoms", PdbxDistantSolventAtoms::new); } /** * Data items in the PDBX_STRUCT_SPECIAL_SYMMETRY category list the * molecular components that lie on special symmetry positions. * @return PdbxStructSpecialSymmetry */ public PdbxStructSpecialSymmetry getPdbxStructSpecialSymmetry() { return delegate.getCategory("pdbx_struct_special_symmetry", PdbxStructSpecialSymmetry::new); } /** * Data items in the PDBX_REFERENCE_PUBLICATION_LIST hold reference information * related to PDB citation data. * @return PdbxReferencePublicationList */ public PdbxReferencePublicationList getPdbxReferencePublicationList() { return delegate.getCategory("pdbx_reference_publication_list", PdbxReferencePublicationList::new); } /** * Items in the assigned_chem_shift_list category provide information about a list of reported assigned chemical shift values. * @return PdbxNmrAssignedChemShiftList */ public PdbxNmrAssignedChemShiftList getPdbxNmrAssignedChemShiftList() { return delegate.getCategory("pdbx_nmr_assigned_chem_shift_list", PdbxNmrAssignedChemShiftList::new); } /** * Items in the chem_shift_experiment category provide pointers to the NMR experiments and samples used to collect the data for a set of reported assigned chemical shifts. * @return PdbxNmrChemShiftExperiment */ public PdbxNmrChemShiftExperiment getPdbxNmrChemShiftExperiment() { return delegate.getCategory("pdbx_nmr_chem_shift_experiment", PdbxNmrChemShiftExperiment::new); } /** * Items in the pdbx_nmr_chem_shift_ref category provide the chemical shift referencing values used in assigning the chemical shift positions for peaks in spectral peak lists and assigned atom chemical shifts. * @return PdbxNmrChemShiftRef */ public PdbxNmrChemShiftRef getPdbxNmrChemShiftRef() { return delegate.getCategory("pdbx_nmr_chem_shift_ref", PdbxNmrChemShiftRef::new); } /** * Items in the chem_shift_reference category define a set of chemical shift referencing parameters. * @return PdbxNmrChemShiftReference */ public PdbxNmrChemShiftReference getPdbxNmrChemShiftReference() { return delegate.getCategory("pdbx_nmr_chem_shift_reference", PdbxNmrChemShiftReference::new); } /** * Items in the chem_shift_software category provide pointers to the software category and methods category. * @return PdbxNmrChemShiftSoftware */ public PdbxNmrChemShiftSoftware getPdbxNmrChemShiftSoftware() { return delegate.getCategory("pdbx_nmr_chem_shift_software", PdbxNmrChemShiftSoftware::new); } /** * Items in the pdbx_nmr_constraint_file category record the name of the constraint file, the software used * to calculate conformers with the constraint file, and the characteristics of the constraints in the constraint file. * @return PdbxNmrConstraintFile */ public PdbxNmrConstraintFile getPdbxNmrConstraintFile() { return delegate.getCategory("pdbx_nmr_constraint_file", PdbxNmrConstraintFile::new); } /** * Items in the pdbx_nmr_software_task category provide information about software workflow in the NMR experiment. * @return PdbxNmrSoftwareTask */ public PdbxNmrSoftwareTask getPdbxNmrSoftwareTask() { return delegate.getCategory("pdbx_nmr_software_task", PdbxNmrSoftwareTask::new); } /** * Items in the spectral_dim category describe the parameters of each dimension in the NMR experiment used to generate the spectral peak list. * @return PdbxNmrSpectralDim */ public PdbxNmrSpectralDim getPdbxNmrSpectralDim() { return delegate.getCategory("pdbx_nmr_spectral_dim", PdbxNmrSpectralDim::new); } /** * Items in the pdbx_nmr_spectral_peak_list category provide information about a list of reported spectral peak characteristic values. * @return PdbxNmrSpectralPeakList */ public PdbxNmrSpectralPeakList getPdbxNmrSpectralPeakList() { return delegate.getCategory("pdbx_nmr_spectral_peak_list", PdbxNmrSpectralPeakList::new); } /** * Items in the pdbx_nmr_spectral_peak_software category provide pointers to the software category * and methods category where descriptions of software applications and methods can be found. * @return PdbxNmrSpectralPeakSoftware */ public PdbxNmrSpectralPeakSoftware getPdbxNmrSpectralPeakSoftware() { return delegate.getCategory("pdbx_nmr_spectral_peak_software", PdbxNmrSpectralPeakSoftware::new); } /** * Items in the pdbx_nmr_systematic_chem_shift_offset category define chemical shift offsets that systematically affect all chemical shifts in a set of assigned chemical shifts for a specific nuclei. * @return PdbxNmrSystematicChemShiftOffset */ public PdbxNmrSystematicChemShiftOffset getPdbxNmrSystematicChemShiftOffset() { return delegate.getCategory("pdbx_nmr_systematic_chem_shift_offset", PdbxNmrSystematicChemShiftOffset::new); } /** * Items in the pdbx_nmr_upload category provide information about the data files uploaded by a depositor using the deposition system. * @return PdbxNmrUpload */ public PdbxNmrUpload getPdbxNmrUpload() { return delegate.getCategory("pdbx_nmr_upload", PdbxNmrUpload::new); } /** * Data items in the pdbx_chem_comp_subcomponent_struct_conn * list the chemical interactions among the subcomponents in * the chemical component. * @return PdbxChemCompSubcomponentStructConn */ public PdbxChemCompSubcomponentStructConn getPdbxChemCompSubcomponentStructConn() { return delegate.getCategory("pdbx_chem_comp_subcomponent_struct_conn", PdbxChemCompSubcomponentStructConn::new); } /** * Data items in the pdbx_chem_comp_subcomponent_entity_list category * list the constituent chemical entities and entity features in this chemical component. * @return PdbxChemCompSubcomponentEntityList */ public PdbxChemCompSubcomponentEntityList getPdbxChemCompSubcomponentEntityList() { return delegate.getCategory("pdbx_chem_comp_subcomponent_entity_list", PdbxChemCompSubcomponentEntityList::new); } /** * Data items in the ENTITY_SRC_NAT category record details of * the source from which the entity was obtained in cases * where the entity was isolated directly from a natural tissue. * @return EntitySrcNat */ public EntitySrcNat getEntitySrcNat() { return delegate.getCategory("entity_src_nat", EntitySrcNat::new); } /** * Data items in the ENTITY_SRC_GEN category record details of * the source from which the entity was obtained in cases * where the source was genetically manipulated. The * following are treated separately: items pertaining to the tissue * from which the gene was obtained, items pertaining to the host * organism for gene expression and items pertaining to the actual * producing organism (plasmid). * @return EntitySrcGen */ public EntitySrcGen getEntitySrcGen() { return delegate.getCategory("entity_src_gen", EntitySrcGen::new); } /** * The data items in category PDBX_ENTITY_SRC_SYN record the source details * about chemically synthesized molecules. * @return PdbxEntitySrcSyn */ public PdbxEntitySrcSyn getPdbxEntitySrcSyn() { return delegate.getCategory("pdbx_entity_src_syn", PdbxEntitySrcSyn::new); } /** * Data items in the PDBX_ENTITY_POLY_COMP_LINK_LIST category enumerate * the linkages between components within the polymer entity. * @return PdbxEntityPolyCompLinkList */ public PdbxEntityPolyCompLinkList getPdbxEntityPolyCompLinkList() { return delegate.getCategory("pdbx_entity_poly_comp_link_list", PdbxEntityPolyCompLinkList::new); } /** * Data items in the PDBX_LINKED_ENTITY category record * information about molecules composed of linked entities. * @return PdbxLinkedEntity */ public PdbxLinkedEntity getPdbxLinkedEntity() { return delegate.getCategory("pdbx_linked_entity", PdbxLinkedEntity::new); } /** * Data items in the PDBX_LINKED_ENTITY_INSTANCE_LIST category identify instance * molecules represented as linked entities within an entry. * @return PdbxLinkedEntityInstanceList */ public PdbxLinkedEntityInstanceList getPdbxLinkedEntityInstanceList() { return delegate.getCategory("pdbx_linked_entity_instance_list", PdbxLinkedEntityInstanceList::new); } /** * Data items in the PDBX_LINKED_ENTITY_LIST category record * the list of entity constituents for this molecule. * @return PdbxLinkedEntityList */ public PdbxLinkedEntityList getPdbxLinkedEntityList() { return delegate.getCategory("pdbx_linked_entity_list", PdbxLinkedEntityList::new); } /** * Data items in the PDBX_LINKED_ENTITY_LINK_LIST category give details about * the linkages with molecules represented as linked entities. * @return PdbxLinkedEntityLinkList */ public PdbxLinkedEntityLinkList getPdbxLinkedEntityLinkList() { return delegate.getCategory("pdbx_linked_entity_link_list", PdbxLinkedEntityLinkList::new); } /** * Data items in the PDBX_ENTITY_BRANCH_DESCRIPTOR category provide * string descriptors of entity chemical structure. * @return PdbxEntityBranchDescriptor */ public PdbxEntityBranchDescriptor getPdbxEntityBranchDescriptor() { return delegate.getCategory("pdbx_entity_branch_descriptor", PdbxEntityBranchDescriptor::new); } /** * Data items in the pdbx_reference_linked_entity category describe * common observed interaction patterns within linked entities. * @return PdbxReferenceLinkedEntity */ public PdbxReferenceLinkedEntity getPdbxReferenceLinkedEntity() { return delegate.getCategory("pdbx_reference_linked_entity", PdbxReferenceLinkedEntity::new); } /** * Data items in the pdbx_reference_linked_entity_comp_list category lists * the constituents of common observed interaction patterns * described in the pdbx_reference_linked_entity category. * @return PdbxReferenceLinkedEntityCompList */ public PdbxReferenceLinkedEntityCompList getPdbxReferenceLinkedEntityCompList() { return delegate.getCategory("pdbx_reference_linked_entity_comp_list", PdbxReferenceLinkedEntityCompList::new); } /** * Data items in the pdbx_reference_linked_entity_comp_link category enumerate * inter-entity linkages between the components of common observed interaction patterns * described in the pdbx_reference_linked_entity category. * @return PdbxReferenceLinkedEntityCompLink */ public PdbxReferenceLinkedEntityCompLink getPdbxReferenceLinkedEntityCompLink() { return delegate.getCategory("pdbx_reference_linked_entity_comp_link", PdbxReferenceLinkedEntityCompLink::new); } /** * Data items in the pdbx_reference_linked_entity_link category enumerate * linkages between the entities in common observed interaction patterns * described in the pdbx_reference_linked_entity category. * @return PdbxReferenceLinkedEntityLink */ public PdbxReferenceLinkedEntityLink getPdbxReferenceLinkedEntityLink() { return delegate.getCategory("pdbx_reference_linked_entity_link", PdbxReferenceLinkedEntityLink::new); } /** * Data items in the PDBX_RELATED_DATA_SET category record references * to experimental data sets related to the entry. * @return PdbxRelatedExpDataSet */ public PdbxRelatedExpDataSet getPdbxRelatedExpDataSet() { return delegate.getCategory("pdbx_related_exp_data_set", PdbxRelatedExpDataSet::new); } /** * The pdbx_database_status_history category records the time evolution of entry * processing status. * @return PdbxDatabaseStatusHistory */ public PdbxDatabaseStatusHistory getPdbxDatabaseStatusHistory() { return delegate.getCategory("pdbx_database_status_history", PdbxDatabaseStatusHistory::new); } /** * Data items in the EM_ASSEMBLY category record details * about the imaged EM sample. * @return EmAssembly */ public EmAssembly getEmAssembly() { return delegate.getCategory("em_assembly", EmAssembly::new); } /** * Data items in the EM_ENTITY_ASSEMBLY category * record details about each component of * the complex. * @return EmEntityAssembly */ public EmEntityAssembly getEmEntityAssembly() { return delegate.getCategory("em_entity_assembly", EmEntityAssembly::new); } /** * Data items in the EM_VIRUS_ENTITY category record details * of the icosahedral virus. * @return EmVirusEntity */ public EmVirusEntity getEmVirusEntity() { return delegate.getCategory("em_virus_entity", EmVirusEntity::new); } /** * Data items in the EM_SAMPLE_PREPARATION category * record details of sample conditions prior to and upon loading * onto grid support. * @return EmSamplePreparation */ public EmSamplePreparation getEmSamplePreparation() { return delegate.getCategory("em_sample_preparation", EmSamplePreparation::new); } /** * Data items in the EM_SAMPLE_SUPPORT category record details * of the electron microscope grid type, grid support film and pretreatment * of whole before sample is applied * @return EmSampleSupport */ public EmSampleSupport getEmSampleSupport() { return delegate.getCategory("em_sample_support", EmSampleSupport::new); } /** * Data items in the BUFFER category * record details of the sample buffer. * @return EmBuffer */ public EmBuffer getEmBuffer() { return delegate.getCategory("em_buffer", EmBuffer::new); } /** * Data items in the EM_VITRIFICATION category * record details about the method and cryogen used in * rapid freezing of the sample on the grid prior to its * insertion in the electron microscope * @return EmVitrification */ public EmVitrification getEmVitrification() { return delegate.getCategory("em_vitrification", EmVitrification::new); } /** * Data items in the EM_IMAGING category record details about * the parameters used in imaging the sample in the electron microscope. * @return EmImaging */ public EmImaging getEmImaging() { return delegate.getCategory("em_imaging", EmImaging::new); } /** * Data items in the EM_DETECTOR category record details * of the image detector type. * @return EmDetector */ public EmDetector getEmDetector() { return delegate.getCategory("em_detector", EmDetector::new); } /** * Data items in the EM_IMAGE_SCANS category record details * of the image scanning device (microdensitometer) * and parameters for digitization of the image. * @return EmImageScans */ public EmImageScans getEmImageScans() { return delegate.getCategory("em_image_scans", EmImageScans::new); } /** * Data items in the EM_2D_PROJECTION_SELECTION category * record details of images from scanned micrographs and the * number of particles selected from a scanned set of micrographs. * @return Em2dProjectionSelection */ public Em2dProjectionSelection getEm2dProjectionSelection() { return delegate.getCategory("em_2d_projection_selection", Em2dProjectionSelection::new); } /** * Data items in the EM_3D_RECONSTRUCTION category * record details of the 3D reconstruction procedure from 2D projections. * @return Em3dReconstruction */ public Em3dReconstruction getEm3dReconstruction() { return delegate.getCategory("em_3d_reconstruction", Em3dReconstruction::new); } /** * Data items in the 3D_FITTING category * record details of the method of fitting atomic * coordinates from a PDB file into a 3d-em * volume map file * @return Em3dFitting */ public Em3dFitting getEm3dFitting() { return delegate.getCategory("em_3d_fitting", Em3dFitting::new); } /** * Data items in the 3D_FITTING_LIST category * lists the methods of fitting atomic coordinates from a PDB file * into a 3d-em volume map file * @return Em3dFittingList */ public Em3dFittingList getEm3dFittingList() { return delegate.getCategory("em_3d_fitting_list", Em3dFittingList::new); } /** * Data items in the EM_HELICAL_ENTITY category record details * for a helical or filament type of assembly component. * @return EmHelicalEntity */ public EmHelicalEntity getEmHelicalEntity() { return delegate.getCategory("em_helical_entity", EmHelicalEntity::new); } /** * Data items in the EM_EXPERIMENT category provide * high-level classification of the EM experiment. * @return EmExperiment */ public EmExperiment getEmExperiment() { return delegate.getCategory("em_experiment", EmExperiment::new); } /** * Data items in the EM_SINGLE_PARTICLE_ENTITY category provide * the details of the symmetry for a single particle entity type. * @return EmSingleParticleEntity */ public EmSingleParticleEntity getEmSingleParticleEntity() { return delegate.getCategory("em_single_particle_entity", EmSingleParticleEntity::new); } /** * Administration-related data items * @return EmAdmin */ public EmAdmin getEmAdmin() { return delegate.getCategory("em_admin", EmAdmin::new); } /** * Category to collect the authors of this entry * @return EmAuthorList */ public EmAuthorList getEmAuthorList() { return delegate.getCategory("em_author_list", EmAuthorList::new); } /** * Category holds links to raw data sources for the entry, e.g., * held by a remote server. * @return EmDbReference */ public EmDbReference getEmDbReference() { return delegate.getCategory("em_db_reference", EmDbReference::new); } /** * Category holds links to raw data sources for the entry, e.g., * held by a remote server. * @return EmDbReferenceAuxiliary */ public EmDbReferenceAuxiliary getEmDbReferenceAuxiliary() { return delegate.getCategory("em_db_reference_auxiliary", EmDbReferenceAuxiliary::new); } /** * Some internal items to power the deposition interface * @return EmDepui */ public EmDepui getEmDepui() { return delegate.getCategory("em_depui", EmDepui::new); } /** * List of EMD entries made obsolete by this entry. * @return EmObsolete */ public EmObsolete getEmObsolete() { return delegate.getCategory("em_obsolete", EmObsolete::new); } /** * List of newer entries that replace this entry. * @return EmSupersede */ public EmSupersede getEmSupersede() { return delegate.getCategory("em_supersede", EmSupersede::new); } /** * Data items in this category record details about the molecular weight of * an assembly component of the sample. * @return EmEntityAssemblyMolwt */ public EmEntityAssemblyMolwt getEmEntityAssemblyMolwt() { return delegate.getCategory("em_entity_assembly_molwt", EmEntityAssemblyMolwt::new); } /** * Data items in this category record taxonomic details about the natural source for EM * assemblies and assembly components. * @return EmEntityAssemblyNaturalsource */ public EmEntityAssemblyNaturalsource getEmEntityAssemblyNaturalsource() { return delegate.getCategory("em_entity_assembly_naturalsource", EmEntityAssemblyNaturalsource::new); } /** * Data items in this category record taxonomic details about the synthetic source for EM * assemblies and assembly components. * @return EmEntityAssemblySynthetic */ public EmEntityAssemblySynthetic getEmEntityAssemblySynthetic() { return delegate.getCategory("em_entity_assembly_synthetic", EmEntityAssemblySynthetic::new); } /** * Data items in this category record details * about recombinant expression of the assembly or assembly component. * @return EmEntityAssemblyRecombinant */ public EmEntityAssemblyRecombinant getEmEntityAssemblyRecombinant() { return delegate.getCategory("em_entity_assembly_recombinant", EmEntityAssemblyRecombinant::new); } /** * Data items in this category record details of a virus entity. * @return EmVirusNaturalHost */ public EmVirusNaturalHost getEmVirusNaturalHost() { return delegate.getCategory("em_virus_natural_host", EmVirusNaturalHost::new); } /** * Data items in this category record details of a synthetic virus entity. * @return EmVirusSynthetic */ public EmVirusSynthetic getEmVirusSynthetic() { return delegate.getCategory("em_virus_synthetic", EmVirusSynthetic::new); } /** * Data items in the EMD_VIRUS_SHELL category record details * of the viral shell number, shell diameter, and icosahedral triangulation number. * @return EmVirusShell */ public EmVirusShell getEmVirusShell() { return delegate.getCategory("em_virus_shell", EmVirusShell::new); } /** * Data items in the EMD_SPECIMEN category record details * about specimens prepared for imaging by electron microscopy. * @return EmSpecimen */ public EmSpecimen getEmSpecimen() { return delegate.getCategory("em_specimen", EmSpecimen::new); } /** * Sugar embedding category * @return EmEmbedding */ public EmEmbedding getEmEmbedding() { return delegate.getCategory("em_embedding", EmEmbedding::new); } /** * Description of fiducial markers. * @return EmFiducialMarkers */ public EmFiducialMarkers getEmFiducialMarkers() { return delegate.getCategory("em_fiducial_markers", EmFiducialMarkers::new); } /** * Description of sectioning by focused_ion_beam * @return EmFocusedIonBeam */ public EmFocusedIonBeam getEmFocusedIonBeam() { return delegate.getCategory("em_focused_ion_beam", EmFocusedIonBeam::new); } /** * Data items describing glow discharge pretreatment for an EM grid * @return EmGridPretreatment */ public EmGridPretreatment getEmGridPretreatment() { return delegate.getCategory("em_grid_pretreatment", EmGridPretreatment::new); } /** * Description of sectioning by ultramicrotomy * @return EmUltramicrotomy */ public EmUltramicrotomy getEmUltramicrotomy() { return delegate.getCategory("em_ultramicrotomy", EmUltramicrotomy::new); } /** * Description of high pressure freezing * @return EmHighPressureFreezing */ public EmHighPressureFreezing getEmHighPressureFreezing() { return delegate.getCategory("em_high_pressure_freezing", EmHighPressureFreezing::new); } /** * Data items related to shadowing of an EM specimen * @return EmShadowing */ public EmShadowing getEmShadowing() { return delegate.getCategory("em_shadowing", EmShadowing::new); } /** * Description specimen preparation for imaging using tomography. * @return EmTomographySpecimen */ public EmTomographySpecimen getEmTomographySpecimen() { return delegate.getCategory("em_tomography_specimen", EmTomographySpecimen::new); } /** * Description of growth of a 2D, 3D, or helical crystal array. * @return EmCrystalFormation */ public EmCrystalFormation getEmCrystalFormation() { return delegate.getCategory("em_crystal_formation", EmCrystalFormation::new); } /** * Staining category * @return EmStaining */ public EmStaining getEmStaining() { return delegate.getCategory("em_staining", EmStaining::new); } /** * Data items to describe films supporting the specimen * @return EmSupportFilm */ public EmSupportFilm getEmSupportFilm() { return delegate.getCategory("em_support_film", EmSupportFilm::new); } /** * Buffer category * @return EmBufferComponent */ public EmBufferComponent getEmBufferComponent() { return delegate.getCategory("em_buffer_component", EmBufferComponent::new); } /** * Microscopy parameters relevant only for crystallography * @return EmDiffraction */ public EmDiffraction getEmDiffraction() { return delegate.getCategory("em_diffraction", EmDiffraction::new); } /** * Statistical parameters for electron diffraction measurements * within a resolution shell * @return EmDiffractionShell */ public EmDiffractionShell getEmDiffractionShell() { return delegate.getCategory("em_diffraction_shell", EmDiffractionShell::new); } /** * Statistical parameters for electron diffraction measurements * @return EmDiffractionStats */ public EmDiffractionStats getEmDiffractionStats() { return delegate.getCategory("em_diffraction_stats", EmDiffractionStats::new); } /** * Microscopy parameters only relevant for tomography * @return EmTomography */ public EmTomography getEmTomography() { return delegate.getCategory("em_tomography", EmTomography::new); } /** * Data items in the EM_IMAGE_RECORDING category record details * of the image recording (either film/microdensitometer or electronic detector) * and parameters for image digitization. * @return EmImageRecording */ public EmImageRecording getEmImageRecording() { return delegate.getCategory("em_image_recording", EmImageRecording::new); } /** * Description of a few specialist optics apparatus * @return EmImagingOptics */ public EmImagingOptics getEmImagingOptics() { return delegate.getCategory("em_imaging_optics", EmImagingOptics::new); } /** * Information about the final image classification * @return EmFinalClassification */ public EmFinalClassification getEmFinalClassification() { return delegate.getCategory("em_final_classification", EmFinalClassification::new); } /** * The startup model employed to begin refinement of the parameters for * a 3DEM reconstruction * @return EmStartModel */ public EmStartModel getEmStartModel() { return delegate.getCategory("em_start_model", EmStartModel::new); } /** * Description of the software that was used for data collection, data processing, * data analysis, structure calculations and refinement. The description should * include the name of the software, the author of the software and the version used. * @return EmSoftware */ public EmSoftware getEmSoftware() { return delegate.getCategory("em_software", EmSoftware::new); } /** * Category to describe the euler angle assignement * @return EmEulerAngleAssignment */ public EmEulerAngleAssignment getEmEulerAngleAssignment() { return delegate.getCategory("em_euler_angle_assignment", EmEulerAngleAssignment::new); } /** * Description of the Contrast Transfer Function (CTF) correction * @return EmCtfCorrection */ public EmCtfCorrection getEmCtfCorrection() { return delegate.getCategory("em_ctf_correction", EmCtfCorrection::new); } /** * Volume selection in image processing * @return EmVolumeSelection */ public EmVolumeSelection getEmVolumeSelection() { return delegate.getCategory("em_volume_selection", EmVolumeSelection::new); } /** * Data items in the EM_SYMMETRY_3DX category record * 3D crystal symmetry parameters utilized in 3DEM reconstruction averaging. * @return Em3dCrystalEntity */ public Em3dCrystalEntity getEm3dCrystalEntity() { return delegate.getCategory("em_3d_crystal_entity", Em3dCrystalEntity::new); } /** * Data items in the EM_SYMMETRY_2DX category record * 2D crystal symmetry parameters utilized in a 3DEM reconstruction. * @return Em2dCrystalEntity */ public Em2dCrystalEntity getEm2dCrystalEntity() { return delegate.getCategory("em_2d_crystal_entity", Em2dCrystalEntity::new); } /** * Data items in the EM_IMAGE_PROCESSING category * record details of the EM image processing procedure. * @return EmImageProcessing */ public EmImageProcessing getEmImageProcessing() { return delegate.getCategory("em_image_processing", EmImageProcessing::new); } /** * Data items in this category * record details of images from scanned micrographs and the * number of particles selected from a scanned set of micrographs. * @return EmParticleSelection */ public EmParticleSelection getEmParticleSelection() { return delegate.getCategory("em_particle_selection", EmParticleSelection::new); } /** * Data items in the EMD_MAP category record parameters of the CCP4 binary-format map file header * (see ftp://ftp.wwpdb.org/pub/emdb/doc/map_format/EMDB_mapFormat_v1.0.pdf), * parameters derived from the map header, pixel size, contour level, and annotation details from the depositor. * The map is a three-dimensional array of data-values of the same data-type. * Important parameters are data-type and array size in three dimensions * (i.e. the number of columns, rows and sections). * Columns are the fastest changing, followed by rows and sections. * @return EmMap */ public EmMap getEmMap() { return delegate.getCategory("em_map", EmMap::new); } /** * Data items in the EMD_VALIDATION_FSC_CURVE category * record details of the Fourier Shell Correlation (FSC) curve file. * @return EmFscCurve */ public EmFscCurve getEmFscCurve() { return delegate.getCategory("em_fsc_curve", EmFscCurve::new); } /** * Listing of all layer line files associated with the EM entry * @return EmInterpretFigure */ public EmInterpretFigure getEmInterpretFigure() { return delegate.getCategory("em_interpret_figure", EmInterpretFigure::new); } /** * Listing of all layer line files associated with the EM entry * @return EmLayerLines */ public EmLayerLines getEmLayerLines() { return delegate.getCategory("em_layer_lines", EmLayerLines::new); } /** * Listing of all structure factor files associated with the EM entry * @return EmStructureFactors */ public EmStructureFactors getEmStructureFactors() { return delegate.getCategory("em_structure_factors", EmStructureFactors::new); } /** * Data items in the EM_DEPOSITOR INFO category record parameters for EM depositions * that are provided by the depositor * @return EmDepositorInfo */ public EmDepositorInfo getEmDepositorInfo() { return delegate.getCategory("em_depositor_info", EmDepositorInfo::new); } /** * Data items in the EM_MAP_DEPOSITOR INFO category record map parameters * that are provided by the depositor * @return EmMapDepositorInfo */ public EmMapDepositorInfo getEmMapDepositorInfo() { return delegate.getCategory("em_map_depositor_info", EmMapDepositorInfo::new); } /** * Data items in the EM_MASK_DEPOSITOR_INFO category record mask parameters * that are provided by the depositor * @return EmMaskDepositorInfo */ public EmMaskDepositorInfo getEmMaskDepositorInfo() { return delegate.getCategory("em_mask_depositor_info", EmMaskDepositorInfo::new); } /** * Listing of image files (figures) associated with an EMDB entry * @return EmFigureDepositorInfo */ public EmFigureDepositorInfo getEmFigureDepositorInfo() { return delegate.getCategory("em_figure_depositor_info", EmFigureDepositorInfo::new); } /** * Listing of layer line files associated with the EM entry * @return EmLayerLinesDepositorInfo */ public EmLayerLinesDepositorInfo getEmLayerLinesDepositorInfo() { return delegate.getCategory("em_layer_lines_depositor_info", EmLayerLinesDepositorInfo::new); } /** * Data items in the EM_MOTION_CORRECTION category record details * corrections made during imaging the sample in the electron microscope. * @return EmMotionCorrection */ public EmMotionCorrection getEmMotionCorrection() { return delegate.getCategory("em_motion_correction", EmMotionCorrection::new); } /** * Structure factor files associated with the EM entry * @return EmStructureFactorsDepositorInfo */ public EmStructureFactorsDepositorInfo getEmStructureFactorsDepositorInfo() { return delegate.getCategory("em_structure_factors_depositor_info", EmStructureFactorsDepositorInfo::new); } /** * Data items in the PDBX_SEQ_MAP_DEPOSITOR_INFO record the * details about the mapping sample and coordinate sequences. * @return PdbxSeqMapDepositorInfo */ public PdbxSeqMapDepositorInfo getPdbxSeqMapDepositorInfo() { return delegate.getCategory("pdbx_seq_map_depositor_info", PdbxSeqMapDepositorInfo::new); } /** * Data items in the PDBX_CHEM_COMP_DEPOSITOR_INFO category record additional * details provided by depositors about deposited chemical components. * @return PdbxChemCompDepositorInfo */ public PdbxChemCompDepositorInfo getPdbxChemCompDepositorInfo() { return delegate.getCategory("pdbx_chem_comp_depositor_info", PdbxChemCompDepositorInfo::new); } /** * Data items in the PDBX_STRUCT_REF_SEQ_DEPOSITOR_INFO category capture * depositor provided information related to the archival cateogory * STRUCT_REF_SEQ. * @return PdbxStructRefSeqDepositorInfo */ public PdbxStructRefSeqDepositorInfo getPdbxStructRefSeqDepositorInfo() { return delegate.getCategory("pdbx_struct_ref_seq_depositor_info", PdbxStructRefSeqDepositorInfo::new); } /** * Data items in the PDBX_STRUCT_REF_SEQ_DIF_DEPOSITOR_INFO category capture * depositor provided information related to the archival cateogory * STRUCT_REF_SEQ_DIF. * @return PdbxStructRefSeqDifDepositorInfo */ public PdbxStructRefSeqDifDepositorInfo getPdbxStructRefSeqDifDepositorInfo() { return delegate.getCategory("pdbx_struct_ref_seq_dif_depositor_info", PdbxStructRefSeqDifDepositorInfo::new); } /** * Data items in the PDBX_STRUCT_ASSEMBLY_PROP_DEPOSITOR_INFO category capture * depositor provided information related to the archival cateogory * PDBX_STRUCT_ASSEMBLY_PROP. * @return PdbxStructAssemblyPropDepositorInfo */ public PdbxStructAssemblyPropDepositorInfo getPdbxStructAssemblyPropDepositorInfo() { return delegate.getCategory("pdbx_struct_assembly_prop_depositor_info", PdbxStructAssemblyPropDepositorInfo::new); } /** * Data items in the PDBX_STRUCT_ASSEMBLY_DEPOSITOR_INFO category capture * depositor provided information related to the archival cateogory * PDBX_STRUCT_ASSEMBLY. * @return PdbxStructAssemblyDepositorInfo */ public PdbxStructAssemblyDepositorInfo getPdbxStructAssemblyDepositorInfo() { return delegate.getCategory("pdbx_struct_assembly_depositor_info", PdbxStructAssemblyDepositorInfo::new); } /** * Data items in the PDBX_STRUCT_ASSEMBLY_GEN_DEPOSITOR_INFO category capture * depositor provided information related to the archival cateogory * PDBX_STRUCT_ASSEMBLY_GEN. * @return PdbxStructAssemblyGenDepositorInfo */ public PdbxStructAssemblyGenDepositorInfo getPdbxStructAssemblyGenDepositorInfo() { return delegate.getCategory("pdbx_struct_assembly_gen_depositor_info", PdbxStructAssemblyGenDepositorInfo::new); } /** * Data items in the PDBX_STRUCT_OPER_LIST_DEPOSITOR_INFO category capture * depositor provided information related to the archival cateogory * PDBX_STRUCT_OPER_LIST. * @return PdbxStructOperListDepositorInfo */ public PdbxStructOperListDepositorInfo getPdbxStructOperListDepositorInfo() { return delegate.getCategory("pdbx_struct_oper_list_depositor_info", PdbxStructOperListDepositorInfo::new); } /** * Data items in the PDBX_POINT_SYMMETRY_DEPOSITOR_INFO category capture * depositor provided information related to the archival cateogory * PDBX_POINT_SYMMETRY. * @return PdbxPointSymmetryDepositorInfo */ public PdbxPointSymmetryDepositorInfo getPdbxPointSymmetryDepositorInfo() { return delegate.getCategory("pdbx_point_symmetry_depositor_info", PdbxPointSymmetryDepositorInfo::new); } /** * Data items in the PDBX_HELICAL_SYMMETRY_DEPOSITOR_INFO category capture * depositor provided information related to the archival cateogory * PDBX_HELICAL_SYMMETRY. * @return PdbxHelicalSymmetryDepositorInfo */ public PdbxHelicalSymmetryDepositorInfo getPdbxHelicalSymmetryDepositorInfo() { return delegate.getCategory("pdbx_helical_symmetry_depositor_info", PdbxHelicalSymmetryDepositorInfo::new); } /** * Provides author supplied evidentiary support for assemblies * in pdbx_struct_assembly. * @return PdbxStructAssemblyAuthEvidenceDepositorInfo */ public PdbxStructAssemblyAuthEvidenceDepositorInfo getPdbxStructAssemblyAuthEvidenceDepositorInfo() { return delegate.getCategory("pdbx_struct_assembly_auth_evidence_depositor_info", PdbxStructAssemblyAuthEvidenceDepositorInfo::new); } /** * Data items in the PDBX_SOLVENT_ATOM_SITE_MAPPING category records * mapping information between solvent atoms before and after symmetry * repositioning. * @return PdbxSolventAtomSiteMapping */ public PdbxSolventAtomSiteMapping getPdbxSolventAtomSiteMapping() { return delegate.getCategory("pdbx_solvent_atom_site_mapping", PdbxSolventAtomSiteMapping::new); } /** * Data items in the PDBX_MOLECULE_FEATURES_DEPOSITOR_INFO category capture * depositor provided information related to the archival cateogory * PDBX_MOLECULE_FEATURES. * @return PdbxMoleculeFeaturesDepositorInfo */ public PdbxMoleculeFeaturesDepositorInfo getPdbxMoleculeFeaturesDepositorInfo() { return delegate.getCategory("pdbx_molecule_features_depositor_info", PdbxMoleculeFeaturesDepositorInfo::new); } /** * Data items in the PDBX_CHEM_COMP_INSTANCE_DEPOSITOR_INFO category records * depositor provided information about the chemical context of component instances. * @return PdbxChemCompInstanceDepositorInfo */ public PdbxChemCompInstanceDepositorInfo getPdbxChemCompInstanceDepositorInfo() { return delegate.getCategory("pdbx_chem_comp_instance_depositor_info", PdbxChemCompInstanceDepositorInfo::new); } /** * Data items in the PDBX_DEPUI_STATUS_FLAGS category record status * details used to maintain state within the wwPDB deposition system. * @return PdbxDepuiStatusFlags */ public PdbxDepuiStatusFlags getPdbxDepuiStatusFlags() { return delegate.getCategory("pdbx_depui_status_flags", PdbxDepuiStatusFlags::new); } /** * Data items in the PDBX_DEPUI_UPLOAD category record the * details of uploaded data files. * @return PdbxDepuiUpload */ public PdbxDepuiUpload getPdbxDepuiUpload() { return delegate.getCategory("pdbx_depui_upload", PdbxDepuiUpload::new); } /** * Data items in the PDBX_DEPUI_VALIDATION_STATUS_FLAGS category record status * details that assess the status of selected validation diagnostics. * @return PdbxDepuiValidationStatusFlags */ public PdbxDepuiValidationStatusFlags getPdbxDepuiValidationStatusFlags() { return delegate.getCategory("pdbx_depui_validation_status_flags", PdbxDepuiValidationStatusFlags::new); } /** * Data items in the PDBX_CHEM_COMP_UPLOAD_DEPOSITOR_INFO category record * details of the uploaded files related to depositor provided chemical assignments. * @return PdbxChemCompUploadDepositorInfo */ public PdbxChemCompUploadDepositorInfo getPdbxChemCompUploadDepositorInfo() { return delegate.getCategory("pdbx_chem_comp_upload_depositor_info", PdbxChemCompUploadDepositorInfo::new); } /** * Data items in the PDBX_DEPUI_ENTITY_STATUS_FLAGS category record status * details related to individual entities. * @return PdbxDepuiEntityStatusFlags */ public PdbxDepuiEntityStatusFlags getPdbxDepuiEntityStatusFlags() { return delegate.getCategory("pdbx_depui_entity_status_flags", PdbxDepuiEntityStatusFlags::new); } /** * Data items in the PDBX_DEPUI_ENTITY_FEATURES category record status * details related to the features of individual entities. * @return PdbxDepuiEntityFeatures */ public PdbxDepuiEntityFeatures getPdbxDepuiEntityFeatures() { return delegate.getCategory("pdbx_depui_entity_features", PdbxDepuiEntityFeatures::new); } /** * Data items in the PDBX_DEPOSITION_MESSAGE_INFO category record internal messages * within the depositon and annotation system. * @return PdbxDepositionMessageInfo */ public PdbxDepositionMessageInfo getPdbxDepositionMessageInfo() { return delegate.getCategory("pdbx_deposition_message_info", PdbxDepositionMessageInfo::new); } /** * Data items in the PDBX_DEPOSITION_MESSAGE_FILE_REFERENCE category record details of * files references associated with messages defined in the PDBX_DEPOSITION_MESSAGE_INFO * data category. * @return PdbxDepositionMessageFileReference */ public PdbxDepositionMessageFileReference getPdbxDepositionMessageFileReference() { return delegate.getCategory("pdbx_deposition_message_file_reference", PdbxDepositionMessageFileReference::new); } /** * Data items in the PDBX_DEPUI_ENTRY_DETAILS category record * information required to identify the depositor and route * deposition to an appropriate processing site. * @return PdbxDepuiEntryDetails */ public PdbxDepuiEntryDetails getPdbxDepuiEntryDetails() { return delegate.getCategory("pdbx_depui_entry_details", PdbxDepuiEntryDetails::new); } /** * Data items in the PDBX_DATA_PROCESSING_STATUS category record * data processing instructions for workflow processing tasks. * @return PdbxDataProcessingStatus */ public PdbxDataProcessingStatus getPdbxDataProcessingStatus() { return delegate.getCategory("pdbx_data_processing_status", PdbxDataProcessingStatus::new); } /** * Data items in the pdbx_entity_instance_feature category records * special features of selected entity instances. * @return PdbxEntityInstanceFeature */ public PdbxEntityInstanceFeature getPdbxEntityInstanceFeature() { return delegate.getCategory("pdbx_entity_instance_feature", PdbxEntityInstanceFeature::new); } /** * Data items in the PDBX_ENTITY_SRC_GEN_DEPOSITOR_INFO category record details of * the source from which the entity was obtained in cases * where the source was genetically manipulated. The * following are treated separately: items pertaining to the tissue * from which the gene was obtained, items pertaining to the host * organism for gene expression and items pertaining to the actual * producing organism (plasmid). * @return PdbxEntitySrcGenDepositorInfo */ public PdbxEntitySrcGenDepositorInfo getPdbxEntitySrcGenDepositorInfo() { return delegate.getCategory("pdbx_entity_src_gen_depositor_info", PdbxEntitySrcGenDepositorInfo::new); } /** * Data items in the PDBX_CHEM_COMP_MODEL category give details about each * of the chemical component model instances. * @return PdbxChemCompModel */ public PdbxChemCompModel getPdbxChemCompModel() { return delegate.getCategory("pdbx_chem_comp_model", PdbxChemCompModel::new); } /** * Data items in the PDBX_CHEM_COMP_MODEL_ATOM category record coordinates * for the chemical component model instance. * @return PdbxChemCompModelAtom */ public PdbxChemCompModelAtom getPdbxChemCompModelAtom() { return delegate.getCategory("pdbx_chem_comp_model_atom", PdbxChemCompModelAtom::new); } /** * Data items in the PDBX_CHEM_COMP_MODEL_BOND category record details about * the bonds between atoms in a chemical component model instance. * @return PdbxChemCompModelBond */ public PdbxChemCompModelBond getPdbxChemCompModelBond() { return delegate.getCategory("pdbx_chem_comp_model_bond", PdbxChemCompModelBond::new); } /** * Additional features associated with the chemical component. * @return PdbxChemCompModelFeature */ public PdbxChemCompModelFeature getPdbxChemCompModelFeature() { return delegate.getCategory("pdbx_chem_comp_model_feature", PdbxChemCompModelFeature::new); } /** * Data items in the CHEM_COMP_MODEL_DESCRIPTOR category provide * string descriptors for component model structures. * @return PdbxChemCompModelDescriptor */ public PdbxChemCompModelDescriptor getPdbxChemCompModelDescriptor() { return delegate.getCategory("pdbx_chem_comp_model_descriptor", PdbxChemCompModelDescriptor::new); } /** * Data items in the PDBX_CHEM_COMP_MODEL_AUDIT category records * the status and tracking information for this component model instance. * @return PdbxChemCompModelAudit */ public PdbxChemCompModelAudit getPdbxChemCompModelAudit() { return delegate.getCategory("pdbx_chem_comp_model_audit", PdbxChemCompModelAudit::new); } /** * Additional features associated with the chemical component. * @return PdbxChemCompModelReference */ public PdbxChemCompModelReference getPdbxChemCompModelReference() { return delegate.getCategory("pdbx_chem_comp_model_reference", PdbxChemCompModelReference::new); } /** * Data items in the PDBX_VIEW_CATEGORY_GROUP identify collections * of related mmCIF categories. Views provide a vehicle for * presenting different logical arrangements of dictionary contents. * @return PdbxViewCategoryGroup */ public PdbxViewCategoryGroup getPdbxViewCategoryGroup() { return delegate.getCategory("pdbx_view_category_group", PdbxViewCategoryGroup::new); } /** * Data items in the PDBX_VIEW_CATEGORY specify the categories * belonging to a category view group. An alias name for the * mmCIF category may also be specified for the each category * in the view. * @return PdbxViewCategory */ public PdbxViewCategory getPdbxViewCategory() { return delegate.getCategory("pdbx_view_category", PdbxViewCategory::new); } /** * Data items in the PDBX_VIEW_ITEM specify the mmCIF data items * belonging to a view category. An alias name for the * mmCIF item may be specified for the each item in the view * category. The role of the item in the view category * can be designated as mandatory, optional, or hidden. * @return PdbxViewItem */ public PdbxViewItem getPdbxViewItem() { return delegate.getCategory("pdbx_view_item", PdbxViewItem::new); } /** * Gives information about what kind of coordinates are available. * @return PdbxCoord */ public PdbxCoord getPdbxCoord() { return delegate.getCategory("pdbx_coord", PdbxCoord::new); } /** * Local data items describing ligand and monomer * chemical features. * @return PdbxConnect */ public PdbxConnect getPdbxConnect() { return delegate.getCategory("pdbx_connect", PdbxConnect::new); } /** * Local data items describing ligand and monomer * type information. * @return PdbxConnectType */ public PdbxConnectType getPdbxConnectType() { return delegate.getCategory("pdbx_connect_type", PdbxConnectType::new); } /** * Local data items describing ligand and monomer * modifications. * @return PdbxConnectModification */ public PdbxConnectModification getPdbxConnectModification() { return delegate.getCategory("pdbx_connect_modification", PdbxConnectModification::new); } /** * Local data items describing ligand and monomer * atom names and connectivity. * @return PdbxConnectAtom */ public PdbxConnectAtom getPdbxConnectAtom() { return delegate.getCategory("pdbx_connect_atom", PdbxConnectAtom::new); } /** * The PDBX_DATABASE_PDB_MASTER category provides placeholders * for the count of various PDB record types. * @return PdbxDatabasePDBMaster */ public PdbxDatabasePDBMaster getPdbxDatabasePDBMaster() { return delegate.getCategory("pdbx_database_PDB_master", PdbxDatabasePDBMaster::new); } /** * Data items in the PDBX_DATABASE_PDB_OMIT category record * list PDB record names that should be omitted in the PDB * format file. * @return PdbxDatabasePdbOmit */ public PdbxDatabasePdbOmit getPdbxDatabasePdbOmit() { return delegate.getCategory("pdbx_database_pdb_omit", PdbxDatabasePdbOmit::new); } /** * These records are used in the DBREF record of a PDB file and * are used as place holders for NDB ID's in PDB files. * @return PdbxDbref */ public PdbxDbref getPdbxDbref() { return delegate.getCategory("pdbx_dbref", PdbxDbref::new); } /** * Data items in the PDBX_DRUG_INFO category are still used until * the 'entity' categories are entered into the database, even * though the information is repeated. * @return PdbxDrugInfo */ public PdbxDrugInfo getPdbxDrugInfo() { return delegate.getCategory("pdbx_drug_info", PdbxDrugInfo::new); } /** * Data items in the PDBX_INHIBITOR_INFO category are still used until * the 'entity' categories are entered into the database, even though the * inhibitor is repeated. * @return PdbxInhibitorInfo */ public PdbxInhibitorInfo getPdbxInhibitorInfo() { return delegate.getCategory("pdbx_inhibitor_info", PdbxInhibitorInfo::new); } /** * Data items in the PDBX_ION_INFO category are still used until * the 'entity' categories are entered into the database, even though the * information is repeated. * @return PdbxIonInfo */ public PdbxIonInfo getPdbxIonInfo() { return delegate.getCategory("pdbx_ion_info", PdbxIonInfo::new); } /** * Data items in the PDBX_HYBRID category are used to describe the chimeric * characteristics of a DNA/RNA structure. * @return PdbxHybrid */ public PdbxHybrid getPdbxHybrid() { return delegate.getCategory("pdbx_hybrid", PdbxHybrid::new); } /** * Data items in the PDBX_NA_STRAND_INFO category are still used until * the 'entity' categories are entered into the database, even though * the information is repeated. * @return PdbxNaStrandInfo */ public PdbxNaStrandInfo getPdbxNaStrandInfo() { return delegate.getCategory("pdbx_na_strand_info", PdbxNaStrandInfo::new); } /** * The information in this category is exclusively used to store * the HET records of a PDB file. This record will be generated * by the PROGRAM. * @return PdbxNonstandardList */ public PdbxNonstandardList getPdbxNonstandardList() { return delegate.getCategory("pdbx_nonstandard_list", PdbxNonstandardList::new); } /** * This is a place holder for the PDB COMPND. * @return PdbxPdbCompnd */ public PdbxPdbCompnd getPdbxPdbCompnd() { return delegate.getCategory("pdbx_pdb_compnd", PdbxPdbCompnd::new); } /** * This is a place holder for the PDB SOURCE. * @return PdbxPdbSource */ public PdbxPdbSource getPdbxPdbSource() { return delegate.getCategory("pdbx_pdb_source", PdbxPdbSource::new); } /** * Data items in the PDBX_PROTEIN_INFO category are still used until * the 'entity' categories are entered into the database, even though the * information is repeated. * @return PdbxProteinInfo */ public PdbxProteinInfo getPdbxProteinInfo() { return delegate.getCategory("pdbx_protein_info", PdbxProteinInfo::new); } /** * Data items in the PDBX_SOLVENT_INFO category are still used until * the 'entity' categories are entered into the database, even though the * information is repeated. * @return PdbxSolventInfo */ public PdbxSolventInfo getPdbxSolventInfo() { return delegate.getCategory("pdbx_solvent_info", PdbxSolventInfo::new); } /** * Data item will still be used until the ENTITY category is fully * adopted by NDBQuery. * @return PdbxSource */ public PdbxSource getPdbxSource() { return delegate.getCategory("pdbx_source", PdbxSource::new); } /** * Data items in the PDBX_STRUCT_BIOL_FUNC category record details about * the function of a particular biological assembly. * @return PdbxStructBiolFunc */ public PdbxStructBiolFunc getPdbxStructBiolFunc() { return delegate.getCategory("pdbx_struct_biol_func", PdbxStructBiolFunc::new); } /** * Data items in the PDBX_STRUCT_PACK_GEN category record details about * the generation of the packing picture(s). * @return PdbxStructPackGen */ public PdbxStructPackGen getPdbxStructPackGen() { return delegate.getCategory("pdbx_struct_pack_gen", PdbxStructPackGen::new); } /** * Data items in the PDBX_TRNA_INFO category are still used until * the 'entity' categories are entered into the database, even though the * T-RNA is repeated. * @return PdbxTrnaInfo */ public PdbxTrnaInfo getPdbxTrnaInfo() { return delegate.getCategory("pdbx_trna_info", PdbxTrnaInfo::new); } /** * These records give information about residues which do not pair * (h-bond) in the asymmetric unit. * * The records about Watson-Crick base pairing depend on these * records. * @return PdbxUnpair */ public PdbxUnpair getPdbxUnpair() { return delegate.getCategory("pdbx_unpair", PdbxUnpair::new); } /** * Holds details of NCS restraints in cases where multiple * conditions are provided for each domain. * @return PdbxRefineLsRestrNcs */ public PdbxRefineLsRestrNcs getPdbxRefineLsRestrNcs() { return delegate.getCategory("pdbx_refine_ls_restr_ncs", PdbxRefineLsRestrNcs::new); } /** * Data items in the PDBX_STRUCT_NCS_VIRUS_GEN category record details * about the generation of virus structures from NCS matrix operators. * @return PdbxStructNcsVirusGen */ public PdbxStructNcsVirusGen getPdbxStructNcsVirusGen() { return delegate.getCategory("pdbx_struct_ncs_virus_gen", PdbxStructNcsVirusGen::new); } /** * PDBX_SEQUENCE_ANNOTATION holds internal details about molecular sequences * described in the context of PDB chains. * @return PdbxSequenceAnnotation */ public PdbxSequenceAnnotation getPdbxSequenceAnnotation() { return delegate.getCategory("pdbx_sequence_annotation", PdbxSequenceAnnotation::new); } /** * Data items in the PDBX_POST_PROCESS_DETAILS identify * problems or errors encountered in the post-processing * of this entry. * @return PdbxPostProcessDetails */ public PdbxPostProcessDetails getPdbxPostProcessDetails() { return delegate.getCategory("pdbx_post_process_details", PdbxPostProcessDetails::new); } /** * Data items in the PDBX_POST_PROCESS_DETAILS record * the status of post-processed entries. * @return PdbxPostProcessStatus */ public PdbxPostProcessStatus getPdbxPostProcessStatus() { return delegate.getCategory("pdbx_post_process_status", PdbxPostProcessStatus::new); } /** * Data items in the PDBX_STRUCT_LINK category record details about * covalent linkages in the structure. * @return PdbxStructLink */ public PdbxStructLink getPdbxStructLink() { return delegate.getCategory("pdbx_struct_link", PdbxStructLink::new); } /** * Provides a place-holder for PDB REMARK 465 data. * @return PdbxMissingResidueList */ public PdbxMissingResidueList getPdbxMissingResidueList() { return delegate.getCategory("pdbx_missing_residue_list", PdbxMissingResidueList::new); } /** * Crystallographic cell specifications used in data processing. * @return PdbxDataProcessingCell */ public PdbxDataProcessingCell getPdbxDataProcessingCell() { return delegate.getCategory("pdbx_data_processing_cell", PdbxDataProcessingCell::new); } /** * Details of reflections used in data processing. * @return PdbxDataProcessingReflns */ public PdbxDataProcessingReflns getPdbxDataProcessingReflns() { return delegate.getCategory("pdbx_data_processing_reflns", PdbxDataProcessingReflns::new); } /** * Details of the detector used at data collection site. * @return PdbxDataProcessingDetector */ public PdbxDataProcessingDetector getPdbxDataProcessingDetector() { return delegate.getCategory("pdbx_data_processing_detector", PdbxDataProcessingDetector::new); } /** * Data items in the PDBX_CHEM_COMP_NONSTANDARD category describes * common nucleotide modifications and nonstandard features. * @return PdbxChemCompNonstandard */ public PdbxChemCompNonstandard getPdbxChemCompNonstandard() { return delegate.getCategory("pdbx_chem_comp_nonstandard", PdbxChemCompNonstandard::new); } /** * Data items in the PDBX_ENTITY_POLY_PROTEIN_CLASS category * provides a top-level protein classification. * @return PdbxEntityPolyProteinClass */ public PdbxEntityPolyProteinClass getPdbxEntityPolyProteinClass() { return delegate.getCategory("pdbx_entity_poly_protein_class", PdbxEntityPolyProteinClass::new); } /** * Data items in the PDBX_ENTITY_NAME_TAXONOMY_TREE category * define the tree structure of the entity name taxonomy. * @return PdbxEntityNameTaxonomyTree */ public PdbxEntityNameTaxonomyTree getPdbxEntityNameTaxonomyTree() { return delegate.getCategory("pdbx_entity_name_taxonomy_tree", PdbxEntityNameTaxonomyTree::new); } /** * Data items in the PDBX_ENTITY_NAME_TAXONOMY category * define the names and synonyms of the entity name taxonomy. * @return PdbxEntityNameTaxonomy */ public PdbxEntityNameTaxonomy getPdbxEntityNameTaxonomy() { return delegate.getCategory("pdbx_entity_name_taxonomy", PdbxEntityNameTaxonomy::new); } /** * Data items in the PDBX_ENTITY_NAME_INSTANCE category * list names used to define entities with their * associated database, entity, chain, and molecule * identifiers. * @return PdbxEntityNameInstance */ public PdbxEntityNameInstance getPdbxEntityNameInstance() { return delegate.getCategory("pdbx_entity_name_instance", PdbxEntityNameInstance::new); } /** * * @return PdbxTableinfo */ public PdbxTableinfo getPdbxTableinfo() { return delegate.getCategory("pdbx_tableinfo", PdbxTableinfo::new); } /** * * @return PdbxColumninfo */ public PdbxColumninfo getPdbxColumninfo() { return delegate.getCategory("pdbx_columninfo", PdbxColumninfo::new); } /** * The PDBX_VAL_ANGLE category lists the covalent bond angles * in this entry deviating by greater than 6*sigma from * standard values. * * This is a completely derived category. Do not edit. * @return PdbxValAngle */ public PdbxValAngle getPdbxValAngle() { return delegate.getCategory("pdbx_val_angle", PdbxValAngle::new); } /** * The PDBX_VAL_BOND category lists the covalent bond angles * in this entry deviating by greater than 6*sigma from * standard values. * * This is a completely derived category. Do not edit. * @return PdbxValBond */ public PdbxValBond getPdbxValBond() { return delegate.getCategory("pdbx_val_bond", PdbxValBond::new); } /** * The PDBX_VAL_CONTACT category lists non-bonded atoms within the * assymetric unit of the entry that are in close contact. * * For those contacts not involving hydrogen a limit of * 2.2 angstroms is used. For contacts involving a hydrogen atom * a cutoff of 1.6 angstroms is used. * * This is a completely derived category. Do not edit. * @return PdbxValContact */ public PdbxValContact getPdbxValContact() { return delegate.getCategory("pdbx_val_contact", PdbxValContact::new); } /** * The PDBX_VAL_SYM_CONTACT category lists symmetry related * contacts amoung non-bonded atoms. * * For those contacts not involving hydrogen a limit of * 2.2 angstroms is used. For contacts involving a hydrogen atom * a cutoff of 1.6 angstroms is used. * * This is a completely derived category. Do not edit. * @return PdbxValSymContact */ public PdbxValSymContact getPdbxValSymContact() { return delegate.getCategory("pdbx_val_sym_contact", PdbxValSymContact::new); } /** * Data items in the PDBX_RMCH_OUTLIER category list the * residues with torsion angles outside the expected * Ramachandran regions. * * This is a completely derived category. Do not edit. * @return PdbxRmchOutlier */ public PdbxRmchOutlier getPdbxRmchOutlier() { return delegate.getCategory("pdbx_rmch_outlier", PdbxRmchOutlier::new); } /** * Data items in the PDBX_MISSING_ATOM_POLY category lists * atoms missing in polymer residues. * * This is a completely derived category. Do not edit. * @return PdbxMissingAtomPoly */ public PdbxMissingAtomPoly getPdbxMissingAtomPoly() { return delegate.getCategory("pdbx_missing_atom_poly", PdbxMissingAtomPoly::new); } /** * Data items in the PDBX_MISSING_ATOM_NONPOLY category list the * atoms missing in nonpolymer residues. * * This is a completely derived category. Do not edit. * @return PdbxMissingAtomNonpoly */ public PdbxMissingAtomNonpoly getPdbxMissingAtomNonpoly() { return delegate.getCategory("pdbx_missing_atom_nonpoly", PdbxMissingAtomNonpoly::new); } /** * Data items in the PDBX_VAL_CHIRAL category list the * atoms with nonstandard chiralities. * * This is a completely derived category. Do not edit. * @return PdbxValChiral */ public PdbxValChiral getPdbxValChiral() { return delegate.getCategory("pdbx_val_chiral", PdbxValChiral::new); } /** * Gives information about the organization of the * NDB Structural Atlas. * @return PdbxAtlas */ public PdbxAtlas getPdbxAtlas() { return delegate.getCategory("pdbx_atlas", PdbxAtlas::new); } /** * Container category for a list of feature flags associated * with each structure entry. * @return PdbxSummaryFlags */ public PdbxSummaryFlags getPdbxSummaryFlags() { return delegate.getCategory("pdbx_summary_flags", PdbxSummaryFlags::new); } /** * Data items in the PDBX_ENTITY_FUNC_BIND_MODE category describe * characteristics of protein oligonucleotide binding. * @return PdbxEntityFuncBindMode */ public PdbxEntityFuncBindMode getPdbxEntityFuncBindMode() { return delegate.getCategory("pdbx_entity_func_bind_mode", PdbxEntityFuncBindMode::new); } /** * Data items in the PDBX_ENTITY_FUNC_ENZYME category describe * characteristics of protein oligonucleotide binding in which * the binding mode is enzymatic. * @return PdbxEntityFuncEnzyme */ public PdbxEntityFuncEnzyme getPdbxEntityFuncEnzyme() { return delegate.getCategory("pdbx_entity_func_enzyme", PdbxEntityFuncEnzyme::new); } /** * Data items in the PDBX_ENTITY_FUNC_REGULATORY category describe * characteristics of protein oligonucleotide binding in which * the binding mode is regulatory. * @return PdbxEntityFuncRegulatory */ public PdbxEntityFuncRegulatory getPdbxEntityFuncRegulatory() { return delegate.getCategory("pdbx_entity_func_regulatory", PdbxEntityFuncRegulatory::new); } /** * Data items in the PDBX_ENTITY_FUNC_STRUCTURAL category describe * characteristics of protein oligonucleotide binding in which * the binding mode is structural. * @return PdbxEntityFuncStructural */ public PdbxEntityFuncStructural getPdbxEntityFuncStructural() { return delegate.getCategory("pdbx_entity_func_structural", PdbxEntityFuncStructural::new); } /** * Data items in the PDBX_ENTITY_FUNC_OTHER category describe * characteristics of protein oligonucleotide binding in which * the binding mode is not classified. * @return PdbxEntityFuncOther */ public PdbxEntityFuncOther getPdbxEntityFuncOther() { return delegate.getCategory("pdbx_entity_func_other", PdbxEntityFuncOther::new); } /** * Data items in the PDBX_ENTITY_POLY_DOMAIN category specify domains * of monomers within a polymer. * @return PdbxEntityPolyDomain */ public PdbxEntityPolyDomain getPdbxEntityPolyDomain() { return delegate.getCategory("pdbx_entity_poly_domain", PdbxEntityPolyDomain::new); } /** * Data items in the PDBX_NA_STRUCT_KEYWDS category record give details * about structural features of the NA. * @return PdbxNaStructKeywds */ public PdbxNaStructKeywds getPdbxNaStructKeywds() { return delegate.getCategory("pdbx_na_struct_keywds", PdbxNaStructKeywds::new); } /** * Data items in the PDBX_ENTITY_POLY_NA_TYPE category describe * type of nucleic acid polymer entities. * @return PdbxEntityPolyNaType */ public PdbxEntityPolyNaType getPdbxEntityPolyNaType() { return delegate.getCategory("pdbx_entity_poly_na_type", PdbxEntityPolyNaType::new); } /** * Data items in the PDBX_ENTITY_POLY_NA_NONSTANDARD category * describe the nonstandard features of the nucleic acid polymer entities. * @return PdbxEntityPolyNaNonstandard */ public PdbxEntityPolyNaNonstandard getPdbxEntityPolyNaNonstandard() { return delegate.getCategory("pdbx_entity_poly_na_nonstandard", PdbxEntityPolyNaNonstandard::new); } /** * Data items in the PDBX_VIRTUAL_ANGLE category record details about the * molecular virtual angles, as calculated from the contents * of the ATOM, CELL, and SYMMETRY data. * @return PdbxVirtualAngle */ public PdbxVirtualAngle getPdbxVirtualAngle() { return delegate.getCategory("pdbx_virtual_angle", PdbxVirtualAngle::new); } /** * Data items in the PDBX_VIRTUAL_BOND category record details about * virtual bonds, as calculated from the contents * of the ATOM, CELL, and SYMMETRY data. * @return PdbxVirtualBond */ public PdbxVirtualBond getPdbxVirtualBond() { return delegate.getCategory("pdbx_virtual_bond", PdbxVirtualBond::new); } /** * Data items in the PDBX_VIRTUAL_TORSION category record details about * virtual torsion angles, as calculated from the contents of the ATOM, * CELL, and SYMMETRY data. * @return PdbxVirtualTorsion */ public PdbxVirtualTorsion getPdbxVirtualTorsion() { return delegate.getCategory("pdbx_virtual_torsion", PdbxVirtualTorsion::new); } /** * Data items in the PDBX_SEQUENCE_PATTERN category record * the number of occurences of common step sequence patterns * (e.g. AA, CG, AT). * @return PdbxSequencePattern */ public PdbxSequencePattern getPdbxSequencePattern() { return delegate.getCategory("pdbx_sequence_pattern", PdbxSequencePattern::new); } /** * Data items in the PDBX_STEREOCHEMISTRY identify chiral * centers and associated chiral volumes. * @return PdbxStereochemistry */ public PdbxStereochemistry getPdbxStereochemistry() { return delegate.getCategory("pdbx_stereochemistry", PdbxStereochemistry::new); } /** * Data items in the PDBX_RMS_DEVS_COVALENT record the summary RMS deviations * for nucleic acid covalent geometry relative to small molecule crystal * standards. * @return PdbxRmsDevsCovalent */ public PdbxRmsDevsCovalent getPdbxRmsDevsCovalent() { return delegate.getCategory("pdbx_rms_devs_covalent", PdbxRmsDevsCovalent::new); } /** * Data items in the PDBX_RMS_DEVS_COV_BY_MONOMER record the RMS deviations * covalent geometry for each momoner relative to small molecule crystal * standards. * @return PdbxRmsDevsCovByMonomer */ public PdbxRmsDevsCovByMonomer getPdbxRmsDevsCovByMonomer() { return delegate.getCategory("pdbx_rms_devs_cov_by_monomer", PdbxRmsDevsCovByMonomer::new); } /** * Data items in the PDBX_SUGAR_PHOSPHATE_GEOMETRY record the RMS deviations * covalent geometry for each momoner relative to small molecule crystal * standards. * @return PdbxSugarPhosphateGeometry */ public PdbxSugarPhosphateGeometry getPdbxSugarPhosphateGeometry() { return delegate.getCategory("pdbx_sugar_phosphate_geometry", PdbxSugarPhosphateGeometry::new); } /** * The table in this section is used to describe the software * that was used for data collection, data processing, data analysis, * structure calculations and refinement. The description should include * both the name of the software and the version used. * @return PdbxNmrComputing */ public PdbxNmrComputing getPdbxNmrComputing() { return delegate.getCategory("pdbx_nmr_computing", PdbxNmrComputing::new); } /** * Data items in the PDBX_AUDIT_CONFORM_EXTENSION category describe * extension dictionary versions against which the data names appearing * the current data block are conformant. * @return PdbxAuditConformExtension */ public PdbxAuditConformExtension getPdbxAuditConformExtension() { return delegate.getCategory("pdbx_audit_conform_extension", PdbxAuditConformExtension::new); } /** * Data items in the category record details from the output of mapman * used by the DCC program. * @return PdbxDccMapman */ public PdbxDccMapman getPdbxDccMapman() { return delegate.getCategory("pdbx_dcc_mapman", PdbxDccMapman::new); } /** * Data items in this category record residual map properties such as * correlation, real space Rfactors and the Zscore calculated from * refmac and mapman. * @return PdbxDccRsccMapman */ public PdbxDccRsccMapman getPdbxDccRsccMapman() { return delegate.getCategory("pdbx_dcc_rscc_mapman", PdbxDccRsccMapman::new); } /** * Data items in the category record overall map properties such * as correlation, real space Rfactors and the Zscore calculated * from refmac and mapman. * @return PdbxDccRsccMapmanOverall */ public PdbxDccRsccMapmanOverall getPdbxDccRsccMapmanOverall() { return delegate.getCategory("pdbx_dcc_rscc_mapman_overall", PdbxDccRsccMapmanOverall::new); } /** * Data items in the category record various overall metrics * calculated by DCC and various wrapped programs (such as Xtriage, * pointless, REFMAC ...). * @return PdbxDccDensity */ public PdbxDccDensity getPdbxDccDensity() { return delegate.getCategory("pdbx_dcc_density", PdbxDccDensity::new); } /** * Data items in the category record the overall deviations about * geometry (such as bond length, angle, dihedral, chirality, * planarity). These data are calculated with the phenix module * model_vs_data. * @return PdbxDccGeometry */ public PdbxDccGeometry getPdbxDccGeometry() { return delegate.getCategory("pdbx_dcc_geometry", PdbxDccGeometry::new); } /** * Data items in the category record calculated metrics from various * programs (such as phenix, refmac, cns, sfcheck). * @return PdbxDccDensityCorr */ public PdbxDccDensityCorr getPdbxDccDensityCorr() { return delegate.getCategory("pdbx_dcc_density_corr", PdbxDccDensityCorr::new); } /** * Data items in the category record residual map properties such as * Real Space electron density Correlation Coefficient (RSCC), real space R * factors (RSR) and the Zscores for each residue, the main/side chains. * @return PdbxDccMap */ public PdbxDccMap getPdbxDccMap() { return delegate.getCategory("pdbx_dcc_map", PdbxDccMap::new); } /** * Data items in the pdbx_deposit_group category provide identifiers * and related information for groups of entries deposited in a collection. * @return PdbxDepositGroup */ public PdbxDepositGroup getPdbxDepositGroup() { return delegate.getCategory("pdbx_deposit_group", PdbxDepositGroup::new); } /** * Data items in the pdbx_deposit_group_index category provides details * about the individual data files in the collection of deposited entries. * @return PdbxDepositGroupIndex */ public PdbxDepositGroupIndex getPdbxDepositGroupIndex() { return delegate.getCategory("pdbx_deposit_group_index", PdbxDepositGroupIndex::new); } /** * Provides author supplied evidentiary support for assemblies * in pdbx_struct_assembly. * @return PdbxStructAssemblyAuthEvidence */ public PdbxStructAssemblyAuthEvidence getPdbxStructAssemblyAuthEvidence() { return delegate.getCategory("pdbx_struct_assembly_auth_evidence", PdbxStructAssemblyAuthEvidence::new); } /** * Provides reason a particular assembly in pdbx_struct_assembly is * of interest. * @return PdbxStructAssemblyAuthClassification */ public PdbxStructAssemblyAuthClassification getPdbxStructAssemblyAuthClassification() { return delegate.getCategory("pdbx_struct_assembly_auth_classification", PdbxStructAssemblyAuthClassification::new); } /** * Data in the PDBX_CRYSTAL_ALIGNMENT are produced by log files from * programs during indexing * @return PdbxCrystalAlignment */ public PdbxCrystalAlignment getPdbxCrystalAlignment() { return delegate.getCategory("pdbx_crystal_alignment", PdbxCrystalAlignment::new); } /** * Data items in the PDBX_AUDIT_REVISION_HISTORY category record * the revision history for a data entry. * @return PdbxAuditRevisionHistory */ public PdbxAuditRevisionHistory getPdbxAuditRevisionHistory() { return delegate.getCategory("pdbx_audit_revision_history", PdbxAuditRevisionHistory::new); } /** * Data items in the PDBX_AUDIT_revision_group category * report the content groups associated with a PDBX_AUDIT_REVISION_HISTORY * record. * @return PdbxAuditRevisionGroup */ public PdbxAuditRevisionGroup getPdbxAuditRevisionGroup() { return delegate.getCategory("pdbx_audit_revision_group", PdbxAuditRevisionGroup::new); } /** * Data items in the PDBX_AUDIT_REVISION_CATEGORY category * report the data categories associated with a PDBX_AUDIT_REVISION_HISTORY record. * @return PdbxAuditRevisionCategory */ public PdbxAuditRevisionCategory getPdbxAuditRevisionCategory() { return delegate.getCategory("pdbx_audit_revision_category", PdbxAuditRevisionCategory::new); } /** * Data items in the PDBX_audit_revision_details category * record descriptions of changes associated with * PDBX_AUDIT_REVISION_HISTORY records. * @return PdbxAuditRevisionDetails */ public PdbxAuditRevisionDetails getPdbxAuditRevisionDetails() { return delegate.getCategory("pdbx_audit_revision_details", PdbxAuditRevisionDetails::new); } /** * Data items in the PDBX_AUDIT_REVISION_ITEM category * report the data items associated with a PDBX_AUDIT_REVISION_HISTORY record. * @return PdbxAuditRevisionItem */ public PdbxAuditRevisionItem getPdbxAuditRevisionItem() { return delegate.getCategory("pdbx_audit_revision_item", PdbxAuditRevisionItem::new); } /** * Data items in the PDBX_SUPPORTING_EXP_DATA_SET category record * to experimental data set dependencies for this entry. * @return PdbxSupportingExpDataSet */ public PdbxSupportingExpDataSet getPdbxSupportingExpDataSet() { return delegate.getCategory("pdbx_supporting_exp_data_set", PdbxSupportingExpDataSet::new); } /** * Data items in the PDBX_DATABASE_DOI category record the * DOI of this entry. * @return PdbxDatabaseDoi */ public PdbxDatabaseDoi getPdbxDatabaseDoi() { return delegate.getCategory("pdbx_database_doi", PdbxDatabaseDoi::new); } /** * Data items in the PDBX_AUDIT_CONFORM category describe the * dictionary versions against which the data names appearing in * the current data block are conformant. * @return PdbxAuditConform */ public PdbxAuditConform getPdbxAuditConform() { return delegate.getCategory("pdbx_audit_conform", PdbxAuditConform::new); } /** * Data items in the PDBX_SERIAL_CRYSTALLOGRAPHY_MEASUREMENT category record * details the beam that is impinging on the sample * @return PdbxSerialCrystallographyMeasurement */ public PdbxSerialCrystallographyMeasurement getPdbxSerialCrystallographyMeasurement() { return delegate.getCategory("pdbx_serial_crystallography_measurement", PdbxSerialCrystallographyMeasurement::new); } /** * Data items in the PDBX_SERIAL_CRYSTALLOGRAPHY_SAMPLE_DELIVERY category * record general details about the sample delivery * @return PdbxSerialCrystallographySampleDelivery */ public PdbxSerialCrystallographySampleDelivery getPdbxSerialCrystallographySampleDelivery() { return delegate.getCategory("pdbx_serial_crystallography_sample_delivery", PdbxSerialCrystallographySampleDelivery::new); } /** * Data items in the PDBX_SERIAL_CRYSTALLOGRAPHY_SAMPLE_DELIVERY_INJECTION * category record details about sample delivery by injection * @return PdbxSerialCrystallographySampleDeliveryInjection */ public PdbxSerialCrystallographySampleDeliveryInjection getPdbxSerialCrystallographySampleDeliveryInjection() { return delegate.getCategory("pdbx_serial_crystallography_sample_delivery_injection", PdbxSerialCrystallographySampleDeliveryInjection::new); } /** * Data items in the PDBX_SERIAL_CRYSTALLOGRAPHY_SAMPLE_DELIVERY_FIXED_TARGET * category record details about sample delivery using a fixed taget. * @return PdbxSerialCrystallographySampleDeliveryFixedTarget */ public PdbxSerialCrystallographySampleDeliveryFixedTarget getPdbxSerialCrystallographySampleDeliveryFixedTarget() { return delegate.getCategory("pdbx_serial_crystallography_sample_delivery_fixed_target", PdbxSerialCrystallographySampleDeliveryFixedTarget::new); } /** * Data items in the PDBX_SERIAL_CRYSTALLOGRAPHY_DATA_REDUCTION category record * details about data processing that are unique to XFEL experiments. * These will compliment data recorded in category pdbx_diffrn_merge_stat. * @return PdbxSerialCrystallographyDataReduction */ public PdbxSerialCrystallographyDataReduction getPdbxSerialCrystallographyDataReduction() { return delegate.getCategory("pdbx_serial_crystallography_data_reduction", PdbxSerialCrystallographyDataReduction::new); } /** * Data items in the PDBX_AUDIT_SUPPORT category record details about * funding support for the entry. * @return PdbxAuditSupport */ public PdbxAuditSupport getPdbxAuditSupport() { return delegate.getCategory("pdbx_audit_support", PdbxAuditSupport::new); } /** * Data items in the PDBX_ENTITY_BRANCH_LIST category specify the list * of monomers in a branched entity. Allowance is made for the possibility * of microheterogeneity in a sample by allowing a given sequence * number to be correlated with more than one monomer ID. The * corresponding ATOM_SITE entries should reflect this * heterogeneity. * @return PdbxEntityBranchList */ public PdbxEntityBranchList getPdbxEntityBranchList() { return delegate.getCategory("pdbx_entity_branch_list", PdbxEntityBranchList::new); } /** * Data items in the PDBX_ENTITY_BRANCH_LINK category give details about * the linkages between components within a branched entity. * @return PdbxEntityBranchLink */ public PdbxEntityBranchLink getPdbxEntityBranchLink() { return delegate.getCategory("pdbx_entity_branch_link", PdbxEntityBranchLink::new); } /** * Data items in the PDBX_ENTITY_BRANCH category specify the list * of branched entities and the type. * @return PdbxEntityBranch */ public PdbxEntityBranch getPdbxEntityBranch() { return delegate.getCategory("pdbx_entity_branch", PdbxEntityBranch::new); } /** * The PDBX_BRANCH_SCHEME category provides residue level nomenclature * mapping for branch chain entities. * @return PdbxBranchScheme */ public PdbxBranchScheme getPdbxBranchScheme() { return delegate.getCategory("pdbx_branch_scheme", PdbxBranchScheme::new); } /** * PDBX_CHEM_COMP_RELATED describes the relationship between two chemical components. * @return PdbxChemCompRelated */ public PdbxChemCompRelated getPdbxChemCompRelated() { return delegate.getCategory("pdbx_chem_comp_related", PdbxChemCompRelated::new); } /** * PDBX_CHEM_COMP_ATOM_RELATED provides atom level nomenclature mapping between two related chemical components. * @return PdbxChemCompAtomRelated */ public PdbxChemCompAtomRelated getPdbxChemCompAtomRelated() { return delegate.getCategory("pdbx_chem_comp_atom_related", PdbxChemCompAtomRelated::new); } /** * The binning of the per-reflection signal generated by the * software specified by _reflns.pdbx_signal_software_id. * If any reflections have a signal >= to the highest threshold * specified, an additional bin should be inferred to hold them. * @return PdbxReflnSignalBinning */ public PdbxReflnSignalBinning getPdbxReflnSignalBinning() { return delegate.getCategory("pdbx_refln_signal_binning", PdbxReflnSignalBinning::new); } /** * pdbx_sifts_xref_db describes residue-level cross-references to external databases. * @return PdbxSiftsXrefDb */ public PdbxSiftsXrefDb getPdbxSiftsXrefDb() { return delegate.getCategory("pdbx_sifts_xref_db", PdbxSiftsXrefDb::new); } /** * pdbx_sifts_xref_db_segments describes residue-range based cross-references to external databases. * @return PdbxSiftsXrefDbSegments */ public PdbxSiftsXrefDbSegments getPdbxSiftsXrefDbSegments() { return delegate.getCategory("pdbx_sifts_xref_db_segments", PdbxSiftsXrefDbSegments::new); } /** * pdbx_sifts_unp_segments describes residue-range based cross-references specific to UniProt. * @return PdbxSiftsUnpSegments */ public PdbxSiftsUnpSegments getPdbxSiftsUnpSegments() { return delegate.getCategory("pdbx_sifts_unp_segments", PdbxSiftsUnpSegments::new); } /** * The PDBX_DATA_USAGE category provides information on licensing * an disclaimers of the file it is in * @return PdbxDataUsage */ public PdbxDataUsage getPdbxDataUsage() { return delegate.getCategory("pdbx_data_usage", PdbxDataUsage::new); } /** * When producing a biological assembly model file, data items in the pdbx_entity_remapping provide a mapping * from the entity in original model file to this data file. * @return PdbxEntityRemapping */ public PdbxEntityRemapping getPdbxEntityRemapping() { return delegate.getCategory("pdbx_entity_remapping", PdbxEntityRemapping::new); } /** * When producing a biological assembly model file, data items in the pdbx_chain_remapping provide a mapping * from the entity in original model file to this data file. * @return PdbxChainRemapping */ public PdbxChainRemapping getPdbxChainRemapping() { return delegate.getCategory("pdbx_chain_remapping", PdbxChainRemapping::new); } /** * Data items in the pdbx_initial_refinement_model record the starting model(s) used in structure determination. * @return PdbxInitialRefinementModel */ public PdbxInitialRefinementModel getPdbxInitialRefinementModel() { return delegate.getCategory("pdbx_initial_refinement_model", PdbxInitialRefinementModel::new); } /** * The PDBX_INVESTIGATION category provides a information of an investigation associated with this file. * @return PdbxInvestigation */ public PdbxInvestigation getPdbxInvestigation() { return delegate.getCategory("pdbx_investigation", PdbxInvestigation::new); } /** * Data items in the PDBX_CHEM_COMP_PCM category provide * information about the protein modifications that are described * by the chemical component. * @return PdbxChemCompPcm */ public PdbxChemCompPcm getPdbxChemCompPcm() { return delegate.getCategory("pdbx_chem_comp_pcm", PdbxChemCompPcm::new); } /** * Data items in the PDBX_MODIFICATION_FEATURE category provides * information about all the protein modifications that have been * modeled in the entry. * @return PdbxModificationFeature */ public PdbxModificationFeature getPdbxModificationFeature() { return delegate.getCategory("pdbx_modification_feature", PdbxModificationFeature::new); } /** * Data items in the PDBX_DIFFRN_BATCH category provide a * mechanism to describe common characteristics of a group of * reflections within the DIFFRN_REFLN category. * * This grouping can be due to reflections occuring on the * same image, within the same lattice, on the same * detector panel or a combination of these. * @return PdbxDiffrnBatch */ public PdbxDiffrnBatch getPdbxDiffrnBatch() { return delegate.getCategory("pdbx_diffrn_batch", PdbxDiffrnBatch::new); } /** * Data items in the PDBX_DIFFRN_CELL category record details about * a particular set of unit cell parameters. * @return PdbxDiffrnCell */ public PdbxDiffrnCell getPdbxDiffrnCell() { return delegate.getCategory("pdbx_diffrn_cell", PdbxDiffrnCell::new); } /** * Data items in the PDBX_DIFFRN_ORIENTATION category record details about * a particular crystal orientation. * @return PdbxDiffrnOrientation */ public PdbxDiffrnOrientation getPdbxDiffrnOrientation() { return delegate.getCategory("pdbx_diffrn_orientation", PdbxDiffrnOrientation::new); } /** * Data items in the PDBX_DIFFRN_BATCH_SCAN category provide a * mechanism to associate derived quantities * (PDBX_DIFFRACTION_BATCH category) with experimental * information about scans within the DIFFRN_SCAN * category. * @return PdbxDiffrnBatchScan */ public PdbxDiffrnBatchScan getPdbxDiffrnBatchScan() { return delegate.getCategory("pdbx_diffrn_batch_scan", PdbxDiffrnBatchScan::new); } /** * Data items in the PDBX_DIFFRN_DETECTOR_PANEL_MAPPING category provide * a mechanism to associate detector panel information with an actual * detector. * @return PdbxDiffrnDetectorPanelMapping */ public PdbxDiffrnDetectorPanelMapping getPdbxDiffrnDetectorPanelMapping() { return delegate.getCategory("pdbx_diffrn_detector_panel_mapping", PdbxDiffrnDetectorPanelMapping::new); } /** * Data items in the DIFFRN_SCAN category describe the parameters of one * or more scans, relating axis positions to frames. * @return DiffrnScan */ public DiffrnScan getDiffrnScan() { return delegate.getCategory("diffrn_scan", DiffrnScan::new); } /** * Data items in the DIFFRN_SCAN_AXIS category describe the settings of * axes for particular scans. Unspecified axes are assumed to be at * their zero points. * @return DiffrnScanAxis */ public DiffrnScanAxis getDiffrnScanAxis() { return delegate.getCategory("diffrn_scan_axis", DiffrnScanAxis::new); } /** * Data items in the DIFFRN_SCAN_COLLECTION category describe * the collection strategy for each scan. * * This category is a preliminary version being developed as * synchrotron and XFEL collection strategies evolve. * @return DiffrnScanCollection */ public DiffrnScanCollection getDiffrnScanCollection() { return delegate.getCategory("diffrn_scan_collection", DiffrnScanCollection::new); } /** * Data items in the DIFFRN_SCAN_FRAME category describe * the relationships of particular frames to scans. * @return DiffrnScanFrame */ public DiffrnScanFrame getDiffrnScanFrame() { return delegate.getCategory("diffrn_scan_frame", DiffrnScanFrame::new); } /** * Data items in the DIFFRN_SCAN_FRAME_AXIS category describe the * settings of axes for particular frames. Unspecified axes are * assumed to be at their zero points. If, for any given frame, * nonzero values apply for any of the data items in this category, * those values should be given explicitly in this category and not * simply inferred from values in DIFFRN_SCAN_AXIS. * @return DiffrnScanFrameAxis */ public DiffrnScanFrameAxis getDiffrnScanFrameAxis() { return delegate.getCategory("diffrn_scan_frame_axis", DiffrnScanFrameAxis::new); } /** * Data items in the ARRAY_INTENSITIES category record the * information required to recover the intensity data from * the set of data values stored in the ARRAY_DATA category. * * The detector may have a complex relationship * between the raw intensity values and the number of * incident photons. In most cases, the number stored * in the final array will have a simple linear relationship * to the actual number of incident photons, given by * _array_intensities.gain. If raw, uncorrected values * are presented (e.g. for calibration experiments), the * value of _array_intensities.linearity will be 'raw' * and _array_intensities.gain will not be used. * @return ArrayIntensities */ public ArrayIntensities getArrayIntensities() { return delegate.getCategory("array_intensities", ArrayIntensities::new); } /** * Data items in the ARRAY_STRUCTURE category record the organization and * encoding of array data that may be stored in the ARRAY_DATA category. * @return ArrayStructure */ public ArrayStructure getArrayStructure() { return delegate.getCategory("array_structure", ArrayStructure::new); } /** * Data items in the ARRAY_DATA category are the containers for * the array data items described in the category ARRAY_STRUCTURE. * * It is recognized that the data in this category need to be used in * two distinct ways. During a data collection the lack of ancillary * data and timing constraints in processing data may dictate the * need to make a 'miniCBF', nothing more than an essential minimum * of information to record the results of the data collection. In that * case it is proper to use the ARRAY_DATA category as a * container for just a single image and a compacted, beamline-dependent * list of data collection parameter values. In such * a case, only the tags '_array_data.header_convention', * '_array_data.header_contents' and '_array_data.data' need be * populated. * * For full processing and archiving, most of the tags in this * dictionary will need to be populated. * @return ArrayData */ public ArrayData getArrayData() { return delegate.getCategory("array_data", ArrayData::new); } /** * Data items in the ARRAY_STRUCTURE_LIST category record the size * and organization of each array dimension. * * The relationship to physical axes may be given. * @return ArrayStructureList */ public ArrayStructureList getArrayStructureList() { return delegate.getCategory("array_structure_list", ArrayStructureList::new); } /** * Data items in the ARRAY_STRUCTURE_LIST_AXIS category describe * the physical settings of sets of axes for the centres of pixels that * correspond to data points described in the * ARRAY_STRUCTURE_LIST category. * * In the simplest cases, the physical increments of a single axis correspond * to the increments of a single array index. More complex organizations, * e.g. spiral scans, may require coupled motions along multiple axes. * * Note that a spiral scan uses two coupled axes: one for the angular * direction and one for the radial direction. This differs from a * cylindrical scan for which the two axes are not coupled into one * set. * * Axes may be specified either for an entire array or for just a section * of an array. * @return ArrayStructureListAxis */ public ArrayStructureListAxis getArrayStructureListAxis() { return delegate.getCategory("array_structure_list_axis", ArrayStructureListAxis::new); } /** * Data items in the ARRAY_STRUCTURE_LIST_SECTION category identify * the dimension-by-dimension start, end and stride of each section of an * array that is to be referenced. * * For any array with identifier ARRAYID, array section ids of the form * ARRAYID(start1:end1:stride1,start2:end2:stride2, ...) are defined * by default. * * For the given index, the elements in the section are of indices: * _array_structure_list_section.start, * _array_structure_list_section.start + _array_structure_list_section.stride, * _array_structure_list_section.start + 2*_array_structure_list_section.stride, * ... * * stopping either when the indices leave the limits of the indices * of that dimension or * [min(_array_structure_list_section.start, _array_structure_list_section.end), * max(_array_structure_list_section.start, _array_structure_list_section.end)]. * * * The ordering of these elements is determined by the overall ordering of * _array_structure_list_section.array_id and not by the ordering implied * by the stride. * @return ArrayStructureListSection */ public ArrayStructureListSection getArrayStructureListSection() { return delegate.getCategory("array_structure_list_section", ArrayStructureListSection::new); } /** * Data items in the DIFFRN_DATA_FRAME category record * the details about each frame of data. * * The items in this category were previously in a * DIFFRN_FRAME_DATA category, which is now deprecated. * The items from the old category are provided * as aliases but should not be used for new work. * @return DiffrnDataFrame */ public DiffrnDataFrame getDiffrnDataFrame() { return delegate.getCategory("diffrn_data_frame", DiffrnDataFrame::new); } /** * Data items in the DIFFRN_DETECTOR_AXIS category associate * axes with detectors. * @return DiffrnDetectorAxis */ public DiffrnDetectorAxis getDiffrnDetectorAxis() { return delegate.getCategory("diffrn_detector_axis", DiffrnDetectorAxis::new); } /** * Data items in the DIFFRN_DETECTOR_ELEMENT category record * the details about spatial layout and other characteristics * of each element of a detector which may have multiple elements. * * In most cases, giving more detailed information * in ARRAY_STRUCTURE_LIST and ARRAY_STRUCTURE_LIST_AXIS * is preferable to simply providing the centre of the * detector element. * @return DiffrnDetectorElement */ public DiffrnDetectorElement getDiffrnDetectorElement() { return delegate.getCategory("diffrn_detector_element", DiffrnDetectorElement::new); } /** * Data items in the IHM_ENTITY_POLY_SEGMENT category identifies * segments of polymeric entities. * @return IhmEntityPolySegment */ public IhmEntityPolySegment getIhmEntityPolySegment() { return delegate.getCategory("ihm_entity_poly_segment", IhmEntityPolySegment::new); } /** * Data items in the IHM_STARTING_MODEL_DETAILS category records the * details about structural models used as starting inputs in * the integrative model building process. * @return IhmStartingModelDetails */ public IhmStartingModelDetails getIhmStartingModelDetails() { return delegate.getCategory("ihm_starting_model_details", IhmStartingModelDetails::new); } /** * Data items in the IHM_STARTING_COMPARATIVE_MODELS category records * additional details about comparative models used as starting inputs in * the integrative model building process. * @return IhmStartingComparativeModels */ public IhmStartingComparativeModels getIhmStartingComparativeModels() { return delegate.getCategory("ihm_starting_comparative_models", IhmStartingComparativeModels::new); } /** * Data items in the IHM_STARTING_COMPUTATIONAL_MODELS category records * additional details about computational models used as starting inputs in * the integrative model building process. * @return IhmStartingComputationalModels */ public IhmStartingComputationalModels getIhmStartingComputationalModels() { return delegate.getCategory("ihm_starting_computational_models", IhmStartingComputationalModels::new); } /** * Data items in the IHM_STARTING_MODEL_SEQ_DIF category provide a * mechanism for indicating and annotating point differences * between the sequence of the entity or biological unit described * in the data block and the sequence of the starting model used in * the integrative modeling referenced from a database. The point * differences may be due to point mutations introduced in the * starting model or the presence of modified amino acid residues. * @return IhmStartingModelSeqDif */ public IhmStartingModelSeqDif getIhmStartingModelSeqDif() { return delegate.getCategory("ihm_starting_model_seq_dif", IhmStartingModelSeqDif::new); } /** * Data items in the IHM_MODEL_REPRESENTATION category lists the * various mono or multi-scale model representations used in the * integrative modeling study. * @return IhmModelRepresentation */ public IhmModelRepresentation getIhmModelRepresentation() { return delegate.getCategory("ihm_model_representation", IhmModelRepresentation::new); } /** * Data items in the IHM_MODEL_REPRESENTATION_DETAILS category records the * details about the architecture and representation of structural * models involved in the integrative modeling study. * @return IhmModelRepresentationDetails */ public IhmModelRepresentationDetails getIhmModelRepresentationDetails() { return delegate.getCategory("ihm_model_representation_details", IhmModelRepresentationDetails::new); } /** * Data items in the IHM_STRUCT_ASSEMBLY_DETAILS category records * the details of the structural assemblies and used in the * integrative modeling. * @return IhmStructAssemblyDetails */ public IhmStructAssemblyDetails getIhmStructAssemblyDetails() { return delegate.getCategory("ihm_struct_assembly_details", IhmStructAssemblyDetails::new); } /** * Data items in the IHM_STRUCT_ASSEMBLY category lists * all the structural assemblies used in the integrative * modeling study. * @return IhmStructAssembly */ public IhmStructAssembly getIhmStructAssembly() { return delegate.getCategory("ihm_struct_assembly", IhmStructAssembly::new); } /** * Data items in the IHM_STRUCT_ASSEMBLY_CLASS category lists * all the structural assembly classes relevant to the entry. This * category provides a mechanism to define classes of the * structural assemblies. * @return IhmStructAssemblyClass */ public IhmStructAssemblyClass getIhmStructAssemblyClass() { return delegate.getCategory("ihm_struct_assembly_class", IhmStructAssemblyClass::new); } /** * Data items in the IHM_STRUCT_ASSEMBLY_CLASS_LINK category provides * details regarding the structural assembly classes. This * category provides a mechanism to identify the classes to which * structural assemblies belong. * @return IhmStructAssemblyClassLink */ public IhmStructAssemblyClassLink getIhmStructAssemblyClassLink() { return delegate.getCategory("ihm_struct_assembly_class_link", IhmStructAssemblyClassLink::new); } /** * Data items in the IHM_MODELING_PROTOCOL category lists all * modeling protocols used in the integrative modeling study. * @return IhmModelingProtocol */ public IhmModelingProtocol getIhmModelingProtocol() { return delegate.getCategory("ihm_modeling_protocol", IhmModelingProtocol::new); } /** * Data items in the IHM_MODELING_PROTOCOL_DETAILS category records the * step-wise details of the integrative modeling workflow. * @return IhmModelingProtocolDetails */ public IhmModelingProtocolDetails getIhmModelingProtocolDetails() { return delegate.getCategory("ihm_modeling_protocol_details", IhmModelingProtocolDetails::new); } /** * Data items in the IHM_MULTI_STATE_MODELING category records the * details of the multi-state modeling protocol, if applicable. * @return IhmMultiStateModeling */ public IhmMultiStateModeling getIhmMultiStateModeling() { return delegate.getCategory("ihm_multi_state_modeling", IhmMultiStateModeling::new); } /** * IHM_MULTI_STATE_MODEL_GROUP_LINK category provides the list of models groups * corresponding to a particular state. * @return IhmMultiStateModelGroupLink */ public IhmMultiStateModelGroupLink getIhmMultiStateModelGroupLink() { return delegate.getCategory("ihm_multi_state_model_group_link", IhmMultiStateModelGroupLink::new); } /** * Data items in the IHM_ORDERED_MODEL category records the * details of the models ordered by time or other order. * Ordered models are described as directed graphs with * edges between nodes representing model groups. * @return IhmOrderedModel */ public IhmOrderedModel getIhmOrderedModel() { return delegate.getCategory("ihm_ordered_model", IhmOrderedModel::new); } /** * Data items in the IHM_ORDERED_ENSEMBLE category records the * details of the ensembles ordered by time or other order. * Ordered ensembles are described as directed graphs with * edges between nodes representing models or model groups. * This category will be deprecated and superseded by ihm_ordered_model. * @return IhmOrderedEnsemble */ public IhmOrderedEnsemble getIhmOrderedEnsemble() { return delegate.getCategory("ihm_ordered_ensemble", IhmOrderedEnsemble::new); } /** * Data items in the IHM_MODELING_POST_PROCESS category records * the details of the post processing of the models/results of * the modeling protocol. * @return IhmModelingPostProcess */ public IhmModelingPostProcess getIhmModelingPostProcess() { return delegate.getCategory("ihm_modeling_post_process", IhmModelingPostProcess::new); } /** * Data items in the IHM_ENSEMBLE_INFO category records the * details of the model clusters or ensembles obtained after * sampling. * @return IhmEnsembleInfo */ public IhmEnsembleInfo getIhmEnsembleInfo() { return delegate.getCategory("ihm_ensemble_info", IhmEnsembleInfo::new); } /** * Data items in the IHM_ENSEMBLE_SUB_SAMPLE category records the * details of the sub samples within the ensembles. * @return IhmEnsembleSubSample */ public IhmEnsembleSubSample getIhmEnsembleSubSample() { return delegate.getCategory("ihm_ensemble_sub_sample", IhmEnsembleSubSample::new); } /** * Data items in the IHM_MODEL_LIST category record the * details of the structure models being deposited. * @return IhmModelList */ public IhmModelList getIhmModelList() { return delegate.getCategory("ihm_model_list", IhmModelList::new); } /** * IHM_MODEL_GROUP category defines collections or groups of integrative * structure models. * @return IhmModelGroup */ public IhmModelGroup getIhmModelGroup() { return delegate.getCategory("ihm_model_group", IhmModelGroup::new); } /** * IHM_MODEL_GROUP_LINK category provides the list of structure models present in * a particular structure model group. * @return IhmModelGroupLink */ public IhmModelGroupLink getIhmModelGroupLink() { return delegate.getCategory("ihm_model_group_link", IhmModelGroupLink::new); } /** * Data items in the IHM_MODEL_REPRESENTATIVE category record the * details of the representative structure model in an ensemble or cluster. * @return IhmModelRepresentative */ public IhmModelRepresentative getIhmModelRepresentative() { return delegate.getCategory("ihm_model_representative", IhmModelRepresentative::new); } /** * Category holds the list of all datasets used in the IHM modeling. * These can be datasets archived in other related databases such as * BMRB, EMDB, EMPIAR, SASBDB, PRIDE etc., or can be hosted in other * places such as the authors website, github etc. These datasets are * elaborated in detail in the IHM_DATASET_RELATED_DB_REFERENCE and/or * the IHM_DATASET_EXTERNAL_REFERENCE categories. This category * holds the list of all datasets used. * @return IhmDatasetList */ public IhmDatasetList getIhmDatasetList() { return delegate.getCategory("ihm_dataset_list", IhmDatasetList::new); } /** * Category to define groups or collections of input datasets. * @return IhmDatasetGroup */ public IhmDatasetGroup getIhmDatasetGroup() { return delegate.getCategory("ihm_dataset_group", IhmDatasetGroup::new); } /** * IHM_DATASET_GROUP_LINK category provides the list of datasets present in * a particular group. * @return IhmDatasetGroupLink */ public IhmDatasetGroupLink getIhmDatasetGroupLink() { return delegate.getCategory("ihm_dataset_group_link", IhmDatasetGroupLink::new); } /** * Category holds information about related datasets, where one is derived from the other. * @return IhmRelatedDatasets */ public IhmRelatedDatasets getIhmRelatedDatasets() { return delegate.getCategory("ihm_related_datasets", IhmRelatedDatasets::new); } /** * Data items in the IHM_DATA_TRANSFORMATION category records the * details of the rotation matrix and translation vector that can be * applied to transform the data. * @return IhmDataTransformation */ public IhmDataTransformation getIhmDataTransformation() { return delegate.getCategory("ihm_data_transformation", IhmDataTransformation::new); } /** * Category holds information related to data sources for the entry. * These can be datasets archived in other related databases such as * BMRB, EMDB, EMPIAR, SASBDB, PRIDE etc. * @return IhmDatasetRelatedDbReference */ public IhmDatasetRelatedDbReference getIhmDatasetRelatedDbReference() { return delegate.getCategory("ihm_dataset_related_db_reference", IhmDatasetRelatedDbReference::new); } /** * Category holds links to other external data sources for the I/H model entry. * Input datasets held in other databases such as EMDB, BMRB, SASBDB etc. * are referenced in the IHM_DATASET_RELATED_DB_REFERENCE category. * This data category, along with IHM_EXTERNAL_FILES category, holds information * regarding other non-database external data sources, such as DOIs (digital * object identifiers) or supplementary files stored locally. The DOIs can either * lead to the external data file(s) directly (as in case of DOIs provided by the PDB) * or might lead to an HTML landing page (as provided by Zenodo). In the latter case, * additional URL (Uniform Resource Locator) information is required to retrieve * the external data file(s). * @return IhmExternalReferenceInfo */ public IhmExternalReferenceInfo getIhmExternalReferenceInfo() { return delegate.getCategory("ihm_external_reference_info", IhmExternalReferenceInfo::new); } /** * Category provides details regarding external files. The IHM_EXTERNAL_REFERENCE_INFO * category captures the top-level details regarding external data sources. * This category captures the specific details regarding externally stored files * related to the particular I/H model entry. * @return IhmExternalFiles */ public IhmExternalFiles getIhmExternalFiles() { return delegate.getCategory("ihm_external_files", IhmExternalFiles::new); } /** * Category provides additional details regarding input data hosted externally * at other resources. * @return IhmDatasetExternalReference */ public IhmDatasetExternalReference getIhmDatasetExternalReference() { return delegate.getCategory("ihm_dataset_external_reference", IhmDatasetExternalReference::new); } /** * Data items in the IHM_LOCALIZATION_DENSITY_FILES category records the * details of files that provide information regarding localization densities * of ensembles. These may be stored externally as local files or linked via * DOI and can be in any accepted format that provides volume information * (CCP4, MRC, etc.). * @return IhmLocalizationDensityFiles */ public IhmLocalizationDensityFiles getIhmLocalizationDensityFiles() { return delegate.getCategory("ihm_localization_density_files", IhmLocalizationDensityFiles::new); } /** * Data items in the IHM_PREDICTED_CONTACT_RESTRAINT category records the * list of predicted contacts used in the integrative modeling experiment. * This has been adapted from the widely used CASP RR format * (http://www.predictioncenter.org/casp8/index.cgi?page=format#RR). * These contacts may be derived from various computational tools. * The software information can be provided in the SOFTWARE category. * @return IhmPredictedContactRestraint */ public IhmPredictedContactRestraint getIhmPredictedContactRestraint() { return delegate.getCategory("ihm_predicted_contact_restraint", IhmPredictedContactRestraint::new); } /** * Data items in the IHM_HYDROXYL_RADICAL_FP_RESTRAINT category records the * restraints derived from hydroxyl radical footprinting experiment. * These restraints provide information regarding solvent accessible surface * area of residues. * @return IhmHydroxylRadicalFpRestraint */ public IhmHydroxylRadicalFpRestraint getIhmHydroxylRadicalFpRestraint() { return delegate.getCategory("ihm_hydroxyl_radical_fp_restraint", IhmHydroxylRadicalFpRestraint::new); } /** * Data items in the IHM_CHEMICAL_COMPONENT_DESCRIPTOR category records the * details of the chemical descriptors of various non-polymeric * chemical components (fluorescent probes, crosslinking agents etc.) * used in the experiments. * @return IhmChemicalComponentDescriptor */ public IhmChemicalComponentDescriptor getIhmChemicalComponentDescriptor() { return delegate.getCategory("ihm_chemical_component_descriptor", IhmChemicalComponentDescriptor::new); } /** * Data items in the IHM_PROBE_LIST category records the * list of probes used in the experiment. * @return IhmProbeList */ public IhmProbeList getIhmProbeList() { return delegate.getCategory("ihm_probe_list", IhmProbeList::new); } /** * Data items in the IHM_POLY_PROBE_POSITION category identifies * specific residue positions in the polymeric entity where probes * are covalently attached. * @return IhmPolyProbePosition */ public IhmPolyProbePosition getIhmPolyProbePosition() { return delegate.getCategory("ihm_poly_probe_position", IhmPolyProbePosition::new); } /** * Data items in the IHM_POLY_PROBE_CONJUGATE category records the * details of the probes that are covalenty attached to residues in the * polymeric entities. * @return IhmPolyProbeConjugate */ public IhmPolyProbeConjugate getIhmPolyProbeConjugate() { return delegate.getCategory("ihm_poly_probe_conjugate", IhmPolyProbeConjugate::new); } /** * Data items in the IHM_LIGAND_PROBE category identifies * non-polymeric entities (ligands) that are used as probes. * @return IhmLigandProbe */ public IhmLigandProbe getIhmLigandProbe() { return delegate.getCategory("ihm_ligand_probe", IhmLigandProbe::new); } /** * Data items in the IHM_EPR_RESTRAINT category records the * details of the EPR data used as restraints in the * IHM modeling. * @return IhmEprRestraint */ public IhmEprRestraint getIhmEprRestraint() { return delegate.getCategory("ihm_epr_restraint", IhmEprRestraint::new); } /** * Data items in the IHM_CROSS_LINK_LIST category records the * list of spatial restraints derived from chemical crosslinking * experiment. * @return IhmCrossLinkList */ public IhmCrossLinkList getIhmCrossLinkList() { return delegate.getCategory("ihm_cross_link_list", IhmCrossLinkList::new); } /** * Data items in the IHM_CROSS_LINK_RESTRAINT category enumerates the * implementation details of the chemical crosslinking restraints in * the integrative modeling. This category holds the details of how * the experimentally derived crosslinks are applied in the modeling. * @return IhmCrossLinkRestraint */ public IhmCrossLinkRestraint getIhmCrossLinkRestraint() { return delegate.getCategory("ihm_cross_link_restraint", IhmCrossLinkRestraint::new); } /** * Data items in the IHM_CROSS_LINK_PSEUDO_SITE category records the * details of the pseudo sites involved in the cross links. * @return IhmCrossLinkPseudoSite */ public IhmCrossLinkPseudoSite getIhmCrossLinkPseudoSite() { return delegate.getCategory("ihm_cross_link_pseudo_site", IhmCrossLinkPseudoSite::new); } /** * Data items in the IHM_CROSS_LINK_RESULT category records the * results of the crosslinking restraints in the IHM modeling. * @return IhmCrossLinkResult */ public IhmCrossLinkResult getIhmCrossLinkResult() { return delegate.getCategory("ihm_cross_link_result", IhmCrossLinkResult::new); } /** * Data items in the IHM_CROSS_LINK_RESULT_PARAMETERS category records the * results of the crosslinking restraint parameters in the IHM modeling. * @return IhmCrossLinkResultParameters */ public IhmCrossLinkResultParameters getIhmCrossLinkResultParameters() { return delegate.getCategory("ihm_cross_link_result_parameters", IhmCrossLinkResultParameters::new); } /** * Data items in the IHM_2DEM_CLASS_AVERAGE_RESTRAINT category records the * details of the 2DEM class averages used in the IHM modeling. * @return Ihm2demClassAverageRestraint */ public Ihm2demClassAverageRestraint getIhm2demClassAverageRestraint() { return delegate.getCategory("ihm_2dem_class_average_restraint", Ihm2demClassAverageRestraint::new); } /** * Data items in the IHM_2DEM_CLASS_AVERAGE_FITTING category records the * details of the fitting of the model to the 2DEM class averages * used in the IHM modeling. The following conventions are recommended * while generating the rotation matrix and translation vector for * transformation. * * - The model is rotated and translated to fit to the 2DEM image. * - The 2DEM image should be in the XY plane. * - The lower left image corner (image pixel index 0,0) should be at x,y,z = (0,0,0). * - The 2D image is scaled by the _ihm_2dem_class_average_restraint.pixel_size_width * and _ihm_2dem_class_average_restraint.pixel_size_height from the * IHM_2DEM_CLASS_AVERAGE_RESTRAINT table. * - The transformation is applied after the scaling and hence the translation vector * should account for the scaling. * - There are no specifications for Z translations i.e., how far the image should be * from the model while projecting. It may be set to zero. * @return Ihm2demClassAverageFitting */ public Ihm2demClassAverageFitting getIhm2demClassAverageFitting() { return delegate.getCategory("ihm_2dem_class_average_fitting", Ihm2demClassAverageFitting::new); } /** * Data items in the IHM_3DEM_RESTRAINT category records the * details of the 3DEM maps used as restraints in the * IHM modeling. * @return Ihm3demRestraint */ public Ihm3demRestraint getIhm3demRestraint() { return delegate.getCategory("ihm_3dem_restraint", Ihm3demRestraint::new); } /** * Data items in the IHM_SAS_RESTRAINT category records the * details of the SAS data used as restraints in the * IHM modeling. * @return IhmSasRestraint */ public IhmSasRestraint getIhmSasRestraint() { return delegate.getCategory("ihm_sas_restraint", IhmSasRestraint::new); } /** * Data items in the IHM_HDX_RESTRAINT category captures the * details of restraints derived from Hydrogen-Deuterium * Exchange experiments. * @return IhmHdxRestraint */ public IhmHdxRestraint getIhmHdxRestraint() { return delegate.getCategory("ihm_hdx_restraint", IhmHdxRestraint::new); } /** * Data items in the IHM_STARTING_MODEL_COORD category records the coordinates * for structural templates used as starting inputs in the integrative model * building tasks. * @return IhmStartingModelCoord */ public IhmStartingModelCoord getIhmStartingModelCoord() { return delegate.getCategory("ihm_starting_model_coord", IhmStartingModelCoord::new); } /** * Data items in the IHM_SPHERE_OBJ_SITE category records the details * of the spherical objects modeled in the integrative structural model. * @return IhmSphereObjSite */ public IhmSphereObjSite getIhmSphereObjSite() { return delegate.getCategory("ihm_sphere_obj_site", IhmSphereObjSite::new); } /** * Data items in the IHM_GAUSSIAN_OBJ_SITE category records the details * of the gaussian objects modeled in the integrative structural model. * @return IhmGaussianObjSite */ public IhmGaussianObjSite getIhmGaussianObjSite() { return delegate.getCategory("ihm_gaussian_obj_site", IhmGaussianObjSite::new); } /** * Data items in the IHM_GAUSSIAN_OBJ_ENSEMBLE category records the details * of the gaussian objects representing an ensemble or cluster of models. * @return IhmGaussianObjEnsemble */ public IhmGaussianObjEnsemble getIhmGaussianObjEnsemble() { return delegate.getCategory("ihm_gaussian_obj_ensemble", IhmGaussianObjEnsemble::new); } /** * Data items in the IHM_PSEUDO_SITE_FEATURE category records the details * of pseudo sites that may be used in the restraints or model representation. * @return IhmPseudoSite */ public IhmPseudoSite getIhmPseudoSite() { return delegate.getCategory("ihm_pseudo_site", IhmPseudoSite::new); } /** * Data items in the IHM_RESIDUES_NOT_MODELED category record the * details of the residues that are defined in the * IHM_STRUCT_ASSEMBLY category but are missing in the * three-dimensional model (ATOM_SITE, IHM_SPHERE_OBJ_SITE, * IHM_GAUSSIAN_OBJ_SITE categories) i.e., residues in the * assembly that are not modeled. * @return IhmResiduesNotModeled */ public IhmResiduesNotModeled getIhmResiduesNotModeled() { return delegate.getCategory("ihm_residues_not_modeled", IhmResiduesNotModeled::new); } /** * IHM_FEATURE_LIST is the high level category that provides defintions * to select atoms/residues from polymeric and non-polymeric entities. * @return IhmFeatureList */ public IhmFeatureList getIhmFeatureList() { return delegate.getCategory("ihm_feature_list", IhmFeatureList::new); } /** * Data items in the IHM_PSEUDO_SITE_FEATURE category records the details * of pseudo site features listed in IHM_FEATURE_LIST. * @return IhmPseudoSiteFeature */ public IhmPseudoSiteFeature getIhmPseudoSiteFeature() { return delegate.getCategory("ihm_pseudo_site_feature", IhmPseudoSiteFeature::new); } /** * Data items in the IHM_POLY_ATOM_FEATURE category provides the defintions * required to select specific atoms. * @return IhmPolyAtomFeature */ public IhmPolyAtomFeature getIhmPolyAtomFeature() { return delegate.getCategory("ihm_poly_atom_feature", IhmPolyAtomFeature::new); } /** * Data items in the IHM_POLY_RESIDUE_FEATURE category provides the defintions * required to select a specific residue or a set of residues that may or may not be * in a contiguous range. * @return IhmPolyResidueFeature */ public IhmPolyResidueFeature getIhmPolyResidueFeature() { return delegate.getCategory("ihm_poly_residue_feature", IhmPolyResidueFeature::new); } /** * Data items in the IHM_NON_POLY_FEATURE category provides the defintions * required to select a non-polymeric (ligand) feature. * @return IhmNonPolyFeature */ public IhmNonPolyFeature getIhmNonPolyFeature() { return delegate.getCategory("ihm_non_poly_feature", IhmNonPolyFeature::new); } /** * Data items in the IHM_INTERFACE_RESIDUE_FEATURE category captures the * details of residues that are identified to be at the binding interface * from experiments. This information is used by modeling software such as * HADDOCK to create a set of ambiguous distance restraints at the binding * interface between the molecular entities involved. * @return IhmInterfaceResidueFeature */ public IhmInterfaceResidueFeature getIhmInterfaceResidueFeature() { return delegate.getCategory("ihm_interface_residue_feature", IhmInterfaceResidueFeature::new); } /** * Data items in the IHM_DERIVED_DISTANCE_RESTRAINT category records the * list of distance restraints used in the integrative modeling experiment. * These distance redistance restraints may be derived from various kinds of experiments. * @return IhmDerivedDistanceRestraint */ public IhmDerivedDistanceRestraint getIhmDerivedDistanceRestraint() { return delegate.getCategory("ihm_derived_distance_restraint", IhmDerivedDistanceRestraint::new); } /** * Data items in the IHM_DERIVED_ANGLE_RESTRAINT category records the * list of angle restraints used in the integrative modeling experiment. * These angle restraints may be derived from various kinds of experiments. * @return IhmDerivedAngleRestraint */ public IhmDerivedAngleRestraint getIhmDerivedAngleRestraint() { return delegate.getCategory("ihm_derived_angle_restraint", IhmDerivedAngleRestraint::new); } /** * Data items in the IHM_DERIVED_DIHEDRAL_RESTRAINT category records the * list of dihedral restraints used in the integrative modeling experiment. * These dihedral restraints may be derived from various kinds of experiments. * @return IhmDerivedDihedralRestraint */ public IhmDerivedDihedralRestraint getIhmDerivedDihedralRestraint() { return delegate.getCategory("ihm_derived_dihedral_restraint", IhmDerivedDihedralRestraint::new); } /** * Data items in the IHM_GEOMETRIC_OBJECT_LIST category records the list of * geometric objects used as restraints in the integrative modeling study. * @return IhmGeometricObjectList */ public IhmGeometricObjectList getIhmGeometricObjectList() { return delegate.getCategory("ihm_geometric_object_list", IhmGeometricObjectList::new); } /** * Data items in the IHM_GEOMETRIC_OBJECT_CENTER category records the center of * geometric objects used as restraints in the integrative modeling study. * @return IhmGeometricObjectCenter */ public IhmGeometricObjectCenter getIhmGeometricObjectCenter() { return delegate.getCategory("ihm_geometric_object_center", IhmGeometricObjectCenter::new); } /** * Data items in the IHM_GEOMETRIC_OBJECT_TRANSFORMATION category records the * details of the rotation matrix and translation vector applied for transforming * the geometric object. * If no transformation is provide, identity transformation is assumed. * @return IhmGeometricObjectTransformation */ public IhmGeometricObjectTransformation getIhmGeometricObjectTransformation() { return delegate.getCategory("ihm_geometric_object_transformation", IhmGeometricObjectTransformation::new); } /** * Data items in the IHM_GEOMETRIC_OBJECT_SPHERE category records the parameters of * a sphere. * @return IhmGeometricObjectSphere */ public IhmGeometricObjectSphere getIhmGeometricObjectSphere() { return delegate.getCategory("ihm_geometric_object_sphere", IhmGeometricObjectSphere::new); } /** * Data items in the IHM_GEOMETRIC_OBJECT_TORUS category records the parameters of * a torus. By definition, the base plane of the torus is the XY plane. The * `ihm_geometric_object_transformation` category can be used to generate * transformations to any other plane. * @return IhmGeometricObjectTorus */ public IhmGeometricObjectTorus getIhmGeometricObjectTorus() { return delegate.getCategory("ihm_geometric_object_torus", IhmGeometricObjectTorus::new); } /** * Data items in the IHM_GEOMETRIC_OBJECT_HALF_TORUS category records the parameters of * half-torus that represents a membrane. * @return IhmGeometricObjectHalfTorus */ public IhmGeometricObjectHalfTorus getIhmGeometricObjectHalfTorus() { return delegate.getCategory("ihm_geometric_object_half_torus", IhmGeometricObjectHalfTorus::new); } /** * Data items in the IHM_GEOMETRIC_OBJECT_AXIS category records the details of * an axis used in a spatial restraint. * @return IhmGeometricObjectAxis */ public IhmGeometricObjectAxis getIhmGeometricObjectAxis() { return delegate.getCategory("ihm_geometric_object_axis", IhmGeometricObjectAxis::new); } /** * Data items in the IHM_GEOMETRIC_OBJECT_PLANE category records the details of * a plane used in a spatial restraint. * @return IhmGeometricObjectPlane */ public IhmGeometricObjectPlane getIhmGeometricObjectPlane() { return delegate.getCategory("ihm_geometric_object_plane", IhmGeometricObjectPlane::new); } /** * Data items in the IHM_GEOMETRIC_OBJECT_DISTANCE_RESTRAINT category records the * details of distance restraints involving geometric objects. * * If the geometric object involved is a plane, then the distance * is along the normal following the right-hand rule. * So for the xy plane, distance is along the z axis in the positive * direction, 'above' the plane such that negative distances * corresponded to positions below the plane. * @return IhmGeometricObjectDistanceRestraint */ public IhmGeometricObjectDistanceRestraint getIhmGeometricObjectDistanceRestraint() { return delegate.getCategory("ihm_geometric_object_distance_restraint", IhmGeometricObjectDistanceRestraint::new); } /** * Data items in the IHM_ENTRY_COLLECTION category identify a * collection of IHM entries belonging to a single deposition or group. * @return IhmEntryCollection */ public IhmEntryCollection getIhmEntryCollection() { return delegate.getCategory("ihm_entry_collection", IhmEntryCollection::new); } /** * Data items in the IHM_ENTRY_COLLECTION_MAPPING category identify the * entries that belong to a collection. * @return IhmEntryCollectionMapping */ public IhmEntryCollectionMapping getIhmEntryCollectionMapping() { return delegate.getCategory("ihm_entry_collection_mapping", IhmEntryCollectionMapping::new); } /** * Data items in the IHM_MULTI_STATE_SCHEME category provide details about * collection of multiple states that can form a connected/ordered scheme. * @return IhmMultiStateScheme */ public IhmMultiStateScheme getIhmMultiStateScheme() { return delegate.getCategory("ihm_multi_state_scheme", IhmMultiStateScheme::new); } /** * Data items in the IHM_MULTI_STATE_SCHEME_CONNECTIVITY category record the * details of the ordered connectivities among states in a multi-state scheme. * @return IhmMultiStateSchemeConnectivity */ public IhmMultiStateSchemeConnectivity getIhmMultiStateSchemeConnectivity() { return delegate.getCategory("ihm_multi_state_scheme_connectivity", IhmMultiStateSchemeConnectivity::new); } /** * Data items in the IHM_KINETIC_RATE category records the * details of kinetic rates obtained from biophysical experiments. * @return IhmKineticRate */ public IhmKineticRate getIhmKineticRate() { return delegate.getCategory("ihm_kinetic_rate", IhmKineticRate::new); } /** * Data items in the IHM_RELAXATION_TIME category records the details * of the relaxation times obtained from biophysical experiments. * @return IhmRelaxationTime */ public IhmRelaxationTime getIhmRelaxationTime() { return delegate.getCategory("ihm_relaxation_time", IhmRelaxationTime::new); } /** * Data items in the IHM_RELAXATION_TIME_MULTI_STATE_SCHEME category map the experimentally * measured relaxation times with the multi-state schemes. * @return IhmRelaxationTimeMultiStateScheme */ public IhmRelaxationTimeMultiStateScheme getIhmRelaxationTimeMultiStateScheme() { return delegate.getCategory("ihm_relaxation_time_multi_state_scheme", IhmRelaxationTimeMultiStateScheme::new); } /** * Data items in the MA_MODEL_LIST category record the * details of the models being deposited. * @return MaModelList */ public MaModelList getMaModelList() { return delegate.getCategory("ma_model_list", MaModelList::new); } /** * MA_MODEL_GROUP category defines collections or groups of * structure models. * @return MaModelGroup */ public MaModelGroup getMaModelGroup() { return delegate.getCategory("ma_model_group", MaModelGroup::new); } /** * MA_MODEL_GROUP_LINK category provides the list of structure models present in * a particular structure model group. * @return MaModelGroupLink */ public MaModelGroupLink getMaModelGroupLink() { return delegate.getCategory("ma_model_group_link", MaModelGroupLink::new); } /** * Data items in the MA_MODEL_REPRESENTATIVE category record the * details of the representative structure model when multiple models are submitted. * @return MaModelRepresentative */ public MaModelRepresentative getMaModelRepresentative() { return delegate.getCategory("ma_model_representative", MaModelRepresentative::new); } /** * Data items in the MA_TEMPLATE_DETAILS category record details about * the structural templates used in to obtain the homology/comparative models. * The template can be a polymer or a non-polymer and can be either * referenced from an existing database or can be a customized * template provided by the user. * @return MaTemplateDetails */ public MaTemplateDetails getMaTemplateDetails() { return delegate.getCategory("ma_template_details", MaTemplateDetails::new); } /** * Data items in the MA_TEMPLATE_POLY category record details about * the polymeric structural templates used in homology/comparative modeling. * @return MaTemplatePoly */ public MaTemplatePoly getMaTemplatePoly() { return delegate.getCategory("ma_template_poly", MaTemplatePoly::new); } /** * Data items in the MA_TEMPLATE_NON_POLY category record details about * the non-polymeric structural templates used in the homology/comparative * modeling. * @return MaTemplateNonPoly */ public MaTemplateNonPoly getMaTemplateNonPoly() { return delegate.getCategory("ma_template_non_poly", MaTemplateNonPoly::new); } /** * Data items in the MA_TEMPLATE_BRANCHED category record details about * the structural templates for branched polymers used in the * homology/comparative modeling. * The table can be populated using values from PDBx/mmCIF tables * _pdbx_entity_branch_descriptor and _pdbx_entity_branch for the template, * if available. * @return MaTemplateBranched */ public MaTemplateBranched getMaTemplateBranched() { return delegate.getCategory("ma_template_branched", MaTemplateBranched::new); } /** * Data items in the MA_TEMPLATE_POLY_SEGMENT category record details about * the segments of the structural templates used in the homology/comparative * modeling. * @return MaTemplatePolySegment */ public MaTemplatePolySegment getMaTemplatePolySegment() { return delegate.getCategory("ma_template_poly_segment", MaTemplatePolySegment::new); } /** * Data items in the MA_TEMPLATE_REF_DB_DETAILS category record details about * the structural templates obtained from the reference database. * @return MaTemplateRefDbDetails */ public MaTemplateRefDbDetails getMaTemplateRefDbDetails() { return delegate.getCategory("ma_template_ref_db_details", MaTemplateRefDbDetails::new); } /** * Data items in the MA_TEMPLATE_CUSTOMIZED category record details about * the customized structural templates that are not from a reference database. * @return MaTemplateCustomized */ public MaTemplateCustomized getMaTemplateCustomized() { return delegate.getCategory("ma_template_customized", MaTemplateCustomized::new); } /** * Data items in the MA_TEMPLATE_TRANS_MATRIX category records the * details of the transformation matrix applied to the structural template * to generate the starting structure used in the current modeling. * The template can be a polymer or a non-polymer and can be either * referenced from an existing database or can be a customized * template provided by the user. * @return MaTemplateTransMatrix */ public MaTemplateTransMatrix getMaTemplateTransMatrix() { return delegate.getCategory("ma_template_trans_matrix", MaTemplateTransMatrix::new); } /** * Data items in the MA_TARGET_ENTITY category record details about * the target entities. The details are provided for each entity * being modeled. * @return MaTargetEntity */ public MaTargetEntity getMaTargetEntity() { return delegate.getCategory("ma_target_entity", MaTargetEntity::new); } /** * Data items in the MA_TARGET_ENTITY_INSTANCE category record details about * the instances of target entities modeled. * @return MaTargetEntityInstance */ public MaTargetEntityInstance getMaTargetEntityInstance() { return delegate.getCategory("ma_target_entity_instance", MaTargetEntityInstance::new); } /** * Data items in the MA_TARGET_REF_DB_DETAILS category record details about * the reference databases for the target sequences. * @return MaTargetRefDbDetails */ public MaTargetRefDbDetails getMaTargetRefDbDetails() { return delegate.getCategory("ma_target_ref_db_details", MaTargetRefDbDetails::new); } /** * Data items in the MA_TARGET_TEMPLATE_MAPPING category record details about * the mappings of the polymeric targets to the structural templates. * @return MaTargetTemplatePolyMapping */ public MaTargetTemplatePolyMapping getMaTargetTemplatePolyMapping() { return delegate.getCategory("ma_target_template_poly_mapping", MaTargetTemplatePolyMapping::new); } /** * Data items in the MA_STRUCT_ASSEMBLY category records the * details of the structural assemblies modeled. * @return MaStructAssembly */ public MaStructAssembly getMaStructAssembly() { return delegate.getCategory("ma_struct_assembly", MaStructAssembly::new); } /** * Data items in the MA_STRUCT_ASSEMBLY_DETAILS category provides * additional details regarding the structure assembly. * @return MaStructAssemblyDetails */ public MaStructAssemblyDetails getMaStructAssemblyDetails() { return delegate.getCategory("ma_struct_assembly_details", MaStructAssemblyDetails::new); } /** * Data items in the MA_ALIGNMENT_INFO category record * list of target-template alignments (pairwise as well as * multiple-sequence alignments) used in the homology/comparative modeling. * Additional details are included in the MA_ALIGNMENT_DETAILS category * and the actual alignments are captured in the MA_ALIGNMENT category. * @return MaAlignmentInfo */ public MaAlignmentInfo getMaAlignmentInfo() { return delegate.getCategory("ma_alignment_info", MaAlignmentInfo::new); } /** * Data items in the MA_ALIGNMENT_DETAILS category record * details of the target-template pairwise and multiple sequence * alignments used in the homology/comparative modeling. * The actual alignments are captured in the MA_ALIGNMENT category. * @return MaAlignmentDetails */ public MaAlignmentDetails getMaAlignmentDetails() { return delegate.getCategory("ma_alignment_details", MaAlignmentDetails::new); } /** * Data items in the MA_ALIGMNENT category record details about * the relationship between the sequences of the target and the * structural template obtained through multiple sequence alignment * methods. Alignments can be fully gapped or partial. * @return MaAlignment */ public MaAlignment getMaAlignment() { return delegate.getCategory("ma_alignment", MaAlignment::new); } /** * Data items in the MA_TEMPLATE_COORD category records the coordinates * for customized structural templates used in model building. These are * provided by the user and not referenced from an existing database. * @return MaTemplateCoord */ public MaTemplateCoord getMaTemplateCoord() { return delegate.getCategory("ma_template_coord", MaTemplateCoord::new); } /** * Data items in the MA_DATA category capture the different kinds of * data used in the modeling. These can be multiple sequence * alignments, spatial restraints, template structures etc. * @return MaData */ public MaData getMaData() { return delegate.getCategory("ma_data", MaData::new); } /** * Data items in the MA_DATA_GROUP category describes the * collection of data into groups so that they can be used * efficiently in the MA_PROTOCOL_STEP category. * @return MaDataGroup */ public MaDataGroup getMaDataGroup() { return delegate.getCategory("ma_data_group", MaDataGroup::new); } /** * Data items in the MA_DATA_REF_DB category capture the details regarding * reference databases used in the modeling. These include the * sequence databases used for template search, alignments, etc. * @return MaDataRefDb */ public MaDataRefDb getMaDataRefDb() { return delegate.getCategory("ma_data_ref_db", MaDataRefDb::new); } /** * Data items in the MA_COEVOLUTION_SEQ_DB_REF category record details about * the reference database identifiers for the sequences in the coevolution * multiple sequence alignments. * @return MaCoevolutionSeqDbRef */ public MaCoevolutionSeqDbRef getMaCoevolutionSeqDbRef() { return delegate.getCategory("ma_coevolution_seq_db_ref", MaCoevolutionSeqDbRef::new); } /** * Data items in the MA_COEVOLUTION_MSA category record details about * the coevolution multiple sequence alignments. * @return MaCoevolutionMsa */ public MaCoevolutionMsa getMaCoevolutionMsa() { return delegate.getCategory("ma_coevolution_msa", MaCoevolutionMsa::new); } /** * Data items in the MA_COEVOLUTION_MSA_DETAILS category record details about * the coevolution MSA used in the modeling. * @return MaCoevolutionMsaDetails */ public MaCoevolutionMsaDetails getMaCoevolutionMsaDetails() { return delegate.getCategory("ma_coevolution_msa_details", MaCoevolutionMsaDetails::new); } /** * Data items in the MA_RESTRAINTS category provides the * list of the different types of spatial restraints used * in the modeling. * @return MaRestraints */ public MaRestraints getMaRestraints() { return delegate.getCategory("ma_restraints", MaRestraints::new); } /** * Data items in the MA_DISTANCE_RESTRAINTS category records the * list of distance restraints used in the modeling. * These distances can be atomic or residue-wise distances. * This has been adapted from the widely used CASP RR format * (http://www.predictioncenter.org/casp8/index.cgi?page=format#RR). * These distances may be derived from various coevolution MSA or other * exeperimental or computational methods. * @return MaDistanceRestraints */ public MaDistanceRestraints getMaDistanceRestraints() { return delegate.getCategory("ma_distance_restraints", MaDistanceRestraints::new); } /** * Data items in the MA_ANGLE_RESTRAINTS category captures the * details of angle restraints between atoms. Each angle is spanned * from atom one to atom three. Each atom defining the angle can be * part of any entity present and does not originate in the same * entity. * @return MaAngleRestraints */ public MaAngleRestraints getMaAngleRestraints() { return delegate.getCategory("ma_angle_restraints", MaAngleRestraints::new); } /** * Data items in the MA_DIHEDRAL_RESTRAINTS category captures the * details of dihedral restraints between atoms. A dihedral is spanned * sequentially from atom one to atom four. * @return MaDihedralRestraints */ public MaDihedralRestraints getMaDihedralRestraints() { return delegate.getCategory("ma_dihedral_restraints", MaDihedralRestraints::new); } /** * Data items in the MA_RESTRAINTS_GROUP category captures the * details of groups of restraints used in the modeling. * @return MaRestraintsGroup */ public MaRestraintsGroup getMaRestraintsGroup() { return delegate.getCategory("ma_restraints_group", MaRestraintsGroup::new); } /** * Data items in the MA_PROTOCOL_STEP category captures the * details of the modeling protocol and individial steps * within each protocol. * @return MaProtocolStep */ public MaProtocolStep getMaProtocolStep() { return delegate.getCategory("ma_protocol_step", MaProtocolStep::new); } /** * Data items in the MA_SOFTWARE_GROUP category describes the * collection of software into groups so that they can be used * efficiently in the MA_PROTOCOL_STEP category. * @return MaSoftwareGroup */ public MaSoftwareGroup getMaSoftwareGroup() { return delegate.getCategory("ma_software_group", MaSoftwareGroup::new); } /** * Data items in the MA_SOFTWARE_PARAMETER category record the * details of the software parameters used in the modeling * protocol steps. * @return MaSoftwareParameter */ public MaSoftwareParameter getMaSoftwareParameter() { return delegate.getCategory("ma_software_parameter", MaSoftwareParameter::new); } /** * Data items in the MA_POLY_TEMPLATE_LIBRARY_DETAILS category record details * about the polymeric template libraries used in the modeling. * @return MaPolyTemplateLibraryDetails */ public MaPolyTemplateLibraryDetails getMaPolyTemplateLibraryDetails() { return delegate.getCategory("ma_poly_template_library_details", MaPolyTemplateLibraryDetails::new); } /** * Data items in the MA_POLY_TEMPLATE_LIBRARY_LIST category carries the list of * templates used to build a template library. * @return MaPolyTemplateLibraryList */ public MaPolyTemplateLibraryList getMaPolyTemplateLibraryList() { return delegate.getCategory("ma_poly_template_library_list", MaPolyTemplateLibraryList::new); } /** * Data items in the MA_POLY_TEMPLATE_LIBRARY_COMPONENTS category record details about * the components in a template library. * @return MaPolyTemplateLibraryComponents */ public MaPolyTemplateLibraryComponents getMaPolyTemplateLibraryComponents() { return delegate.getCategory("ma_poly_template_library_components", MaPolyTemplateLibraryComponents::new); } /** * Data items in the MA_QA_METRIC category record the * details of the metrics use to assess model quality. * @return MaQaMetric */ public MaQaMetric getMaQaMetric() { return delegate.getCategory("ma_qa_metric", MaQaMetric::new); } /** * Data items in the MA_QA_METRIC_GLOBAL category captures the * details of the global QA metrics, calculated at the model-level. * @return MaQaMetricGlobal */ public MaQaMetricGlobal getMaQaMetricGlobal() { return delegate.getCategory("ma_qa_metric_global", MaQaMetricGlobal::new); } /** * Data items in the MA_QA_METRIC_LOCAL category captures the * details of the local QA metrics, calculated at the residue-level. * Data in this category can be extracted into a separate file which * is linked to the main file using the categories * ma_associated_archive_file_details or ma_entry_associated_files * with file_content set to "QA metrics". * @return MaQaMetricLocal */ public MaQaMetricLocal getMaQaMetricLocal() { return delegate.getCategory("ma_qa_metric_local", MaQaMetricLocal::new); } /** * Data items in the MA_QA_METRIC_LOCAL_PAIRWISE category captures the * details of the local QA metrics, calculated at the pairwise residue level. * In cases where the metric is symmetric, it is enough to store just one value per pair. * For asymmetric metrics, the order of residues is expected to be meaningful * (e.g. PAE where PAE_ij is defined by aligning residue i (label_*_1) and measuring * the error on residue j (label_*_2)). * In all cases, it is perfectly valid to only provide values for a subset of residue pairs. * Data in this category is expected to be very large and can be extracted into a * separate file which is linked to the main file using the categories * ma_associated_archive_file_details or ma_entry_associated_files with file_content * set to "QA metrics". * @return MaQaMetricLocalPairwise */ public MaQaMetricLocalPairwise getMaQaMetricLocalPairwise() { return delegate.getCategory("ma_qa_metric_local_pairwise", MaQaMetricLocalPairwise::new); } /** * MA_FEATURE_LIST is the high level category that provides definitions * to select atoms, polymeric residues, and entity instances (asym_ids) * from all types of entities. * @return MaFeatureList */ public MaFeatureList getMaFeatureList() { return delegate.getCategory("ma_feature_list", MaFeatureList::new); } /** * Data items in the MA_ATOM_FEATURE category provides the definitions * required to select specific atoms independent of entity type. * @return MaAtomFeature */ public MaAtomFeature getMaAtomFeature() { return delegate.getCategory("ma_atom_feature", MaAtomFeature::new); } /** * Data items in the MA_POLY_RESIDUE_FEATURE category provides the definitions * required to select specific polymer residues. * @return MaPolyResidueFeature */ public MaPolyResidueFeature getMaPolyResidueFeature() { return delegate.getCategory("ma_poly_residue_feature", MaPolyResidueFeature::new); } /** * Data items in the MA_ENTITY_INSTANCE_FEATURE category provides the definitions * required to select an entity instance (asym_id) feature. * @return MaEntityInstanceFeature */ public MaEntityInstanceFeature getMaEntityInstanceFeature() { return delegate.getCategory("ma_entity_instance_feature", MaEntityInstanceFeature::new); } /** * Data items in the MA_QA_METRIC_FEATURE category captures the * QA metrics calculated per feature as defined in ma_feature_list. * Data in this category can be extracted into a separate file which * is linked to the main file using the categories * ma_associated_archive_file_details or ma_entry_associated_files * with file_content set to "QA metrics". * @return MaQaMetricFeature */ public MaQaMetricFeature getMaQaMetricFeature() { return delegate.getCategory("ma_qa_metric_feature", MaQaMetricFeature::new); } /** * Data items in the MA_QA_METRIC_FEATURE_PAIRWISE category captures the * QA metrics calculated per pair of features as defined in ma_feature_list. * In cases where the metric is symmetric, it is enough to store just one value per pair. * For asymmetric metrics, the order of features is expected to be meaningful * (e.g. PAE where PAE_ij is defined by aligning token i (feature_id_1) and measuring * the error on token j (feature_id_2)). * It is valid to only provide values for a subset of feature pairs. * Data in this category is expected to be very large and can be extracted into a * separate file which is linked to the main file using the categories * ma_associated_archive_file_details or ma_entry_associated_files with file_content * set to "QA metrics". * @return MaQaMetricFeaturePairwise */ public MaQaMetricFeaturePairwise getMaQaMetricFeaturePairwise() { return delegate.getCategory("ma_qa_metric_feature_pairwise", MaQaMetricFeaturePairwise::new); } /** * Data items in the MA_ENTRY_ASSOCIATED_FILES category record the * details of additional files associated with the entry. These may * be multiple sequence alignment files, restraint data files, files * containing quality assessment scores, or validation reports. The * files may be listed separately or as an archive file (zip/gzip). * @return MaEntryAssociatedFiles */ public MaEntryAssociatedFiles getMaEntryAssociatedFiles() { return delegate.getCategory("ma_entry_associated_files", MaEntryAssociatedFiles::new); } /** * Data items in the MA_ASSOCIATED_ARCHIVE_FILE_DETAILS category record the * details of files within an associated archive file (zip/gzip). These may * be multiple sequence alignment files, restraint data files, files * containing quality assessment scores, or validation reports. * @return MaAssociatedArchiveFileDetails */ public MaAssociatedArchiveFileDetails getMaAssociatedArchiveFileDetails() { return delegate.getCategory("ma_associated_archive_file_details", MaAssociatedArchiveFileDetails::new); } /** * Data items in the MA_CHEM_COMP_DESCRIPTOR category record the * details of the chemical components that are defined locally * within the mmCIF file instance. * @return MaChemCompDescriptor */ public MaChemCompDescriptor getMaChemCompDescriptor() { return delegate.getCategory("ma_chem_comp_descriptor", MaChemCompDescriptor::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/MmCifBlockBuilder.java000066400000000000000000003600161476632315300317450ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.builder.BlockBuilderImpl; import javax.annotation.Generated; @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class MmCifBlockBuilder extends BlockBuilderImpl { public MmCifBlockBuilder(String blockName, MmCifFileBuilder parent) { super(blockName, parent); } @Override public MmCifCategoryBuilder enterCategory(String categoryName) { return new MmCifCategoryBuilder(categoryName, this); } @Override public MmCifFileBuilder leaveBlock() { if (parent == null) { throw new IllegalStateException("cannot leave block with undefined parent file"); } parent.digest(this); return parent; } public MmCifCategoryBuilder.AtomSiteBuilder enterAtomSite() { return new MmCifCategoryBuilder.AtomSiteBuilder(this); } public MmCifCategoryBuilder.AtomSiteAnisotropBuilder enterAtomSiteAnisotrop() { return new MmCifCategoryBuilder.AtomSiteAnisotropBuilder(this); } public MmCifCategoryBuilder.AtomSitesBuilder enterAtomSites() { return new MmCifCategoryBuilder.AtomSitesBuilder(this); } public MmCifCategoryBuilder.AtomSitesAltBuilder enterAtomSitesAlt() { return new MmCifCategoryBuilder.AtomSitesAltBuilder(this); } public MmCifCategoryBuilder.AtomSitesAltEnsBuilder enterAtomSitesAltEns() { return new MmCifCategoryBuilder.AtomSitesAltEnsBuilder(this); } public MmCifCategoryBuilder.AtomSitesAltGenBuilder enterAtomSitesAltGen() { return new MmCifCategoryBuilder.AtomSitesAltGenBuilder(this); } public MmCifCategoryBuilder.AtomSitesFootnoteBuilder enterAtomSitesFootnote() { return new MmCifCategoryBuilder.AtomSitesFootnoteBuilder(this); } public MmCifCategoryBuilder.AtomTypeBuilder enterAtomType() { return new MmCifCategoryBuilder.AtomTypeBuilder(this); } public MmCifCategoryBuilder.AuditBuilder enterAudit() { return new MmCifCategoryBuilder.AuditBuilder(this); } public MmCifCategoryBuilder.AuditAuthorBuilder enterAuditAuthor() { return new MmCifCategoryBuilder.AuditAuthorBuilder(this); } public MmCifCategoryBuilder.AuditConformBuilder enterAuditConform() { return new MmCifCategoryBuilder.AuditConformBuilder(this); } public MmCifCategoryBuilder.AuditContactAuthorBuilder enterAuditContactAuthor() { return new MmCifCategoryBuilder.AuditContactAuthorBuilder(this); } public MmCifCategoryBuilder.CellBuilder enterCell() { return new MmCifCategoryBuilder.CellBuilder(this); } public MmCifCategoryBuilder.CellMeasurementBuilder enterCellMeasurement() { return new MmCifCategoryBuilder.CellMeasurementBuilder(this); } public MmCifCategoryBuilder.CellMeasurementReflnBuilder enterCellMeasurementRefln() { return new MmCifCategoryBuilder.CellMeasurementReflnBuilder(this); } public MmCifCategoryBuilder.ChemCompBuilder enterChemComp() { return new MmCifCategoryBuilder.ChemCompBuilder(this); } public MmCifCategoryBuilder.ChemCompAngleBuilder enterChemCompAngle() { return new MmCifCategoryBuilder.ChemCompAngleBuilder(this); } public MmCifCategoryBuilder.ChemCompAtomBuilder enterChemCompAtom() { return new MmCifCategoryBuilder.ChemCompAtomBuilder(this); } public MmCifCategoryBuilder.ChemCompBondBuilder enterChemCompBond() { return new MmCifCategoryBuilder.ChemCompBondBuilder(this); } public MmCifCategoryBuilder.ChemCompChirBuilder enterChemCompChir() { return new MmCifCategoryBuilder.ChemCompChirBuilder(this); } public MmCifCategoryBuilder.ChemCompChirAtomBuilder enterChemCompChirAtom() { return new MmCifCategoryBuilder.ChemCompChirAtomBuilder(this); } public MmCifCategoryBuilder.ChemCompLinkBuilder enterChemCompLink() { return new MmCifCategoryBuilder.ChemCompLinkBuilder(this); } public MmCifCategoryBuilder.ChemCompPlaneBuilder enterChemCompPlane() { return new MmCifCategoryBuilder.ChemCompPlaneBuilder(this); } public MmCifCategoryBuilder.ChemCompPlaneAtomBuilder enterChemCompPlaneAtom() { return new MmCifCategoryBuilder.ChemCompPlaneAtomBuilder(this); } public MmCifCategoryBuilder.ChemCompTorBuilder enterChemCompTor() { return new MmCifCategoryBuilder.ChemCompTorBuilder(this); } public MmCifCategoryBuilder.ChemCompTorValueBuilder enterChemCompTorValue() { return new MmCifCategoryBuilder.ChemCompTorValueBuilder(this); } public MmCifCategoryBuilder.ChemLinkBuilder enterChemLink() { return new MmCifCategoryBuilder.ChemLinkBuilder(this); } public MmCifCategoryBuilder.ChemLinkAngleBuilder enterChemLinkAngle() { return new MmCifCategoryBuilder.ChemLinkAngleBuilder(this); } public MmCifCategoryBuilder.ChemLinkBondBuilder enterChemLinkBond() { return new MmCifCategoryBuilder.ChemLinkBondBuilder(this); } public MmCifCategoryBuilder.ChemLinkChirBuilder enterChemLinkChir() { return new MmCifCategoryBuilder.ChemLinkChirBuilder(this); } public MmCifCategoryBuilder.ChemLinkChirAtomBuilder enterChemLinkChirAtom() { return new MmCifCategoryBuilder.ChemLinkChirAtomBuilder(this); } public MmCifCategoryBuilder.ChemLinkPlaneBuilder enterChemLinkPlane() { return new MmCifCategoryBuilder.ChemLinkPlaneBuilder(this); } public MmCifCategoryBuilder.ChemLinkPlaneAtomBuilder enterChemLinkPlaneAtom() { return new MmCifCategoryBuilder.ChemLinkPlaneAtomBuilder(this); } public MmCifCategoryBuilder.ChemLinkTorBuilder enterChemLinkTor() { return new MmCifCategoryBuilder.ChemLinkTorBuilder(this); } public MmCifCategoryBuilder.ChemLinkTorValueBuilder enterChemLinkTorValue() { return new MmCifCategoryBuilder.ChemLinkTorValueBuilder(this); } public MmCifCategoryBuilder.ChemicalBuilder enterChemical() { return new MmCifCategoryBuilder.ChemicalBuilder(this); } public MmCifCategoryBuilder.ChemicalConnAtomBuilder enterChemicalConnAtom() { return new MmCifCategoryBuilder.ChemicalConnAtomBuilder(this); } public MmCifCategoryBuilder.ChemicalConnBondBuilder enterChemicalConnBond() { return new MmCifCategoryBuilder.ChemicalConnBondBuilder(this); } public MmCifCategoryBuilder.ChemicalFormulaBuilder enterChemicalFormula() { return new MmCifCategoryBuilder.ChemicalFormulaBuilder(this); } public MmCifCategoryBuilder.CitationBuilder enterCitation() { return new MmCifCategoryBuilder.CitationBuilder(this); } public MmCifCategoryBuilder.CitationAuthorBuilder enterCitationAuthor() { return new MmCifCategoryBuilder.CitationAuthorBuilder(this); } public MmCifCategoryBuilder.CitationEditorBuilder enterCitationEditor() { return new MmCifCategoryBuilder.CitationEditorBuilder(this); } public MmCifCategoryBuilder.ComputingBuilder enterComputing() { return new MmCifCategoryBuilder.ComputingBuilder(this); } public MmCifCategoryBuilder.DatabaseBuilder enterDatabase() { return new MmCifCategoryBuilder.DatabaseBuilder(this); } public MmCifCategoryBuilder.Database2Builder enterDatabase2() { return new MmCifCategoryBuilder.Database2Builder(this); } public MmCifCategoryBuilder.DatabasePDBCaveatBuilder enterDatabasePDBCaveat() { return new MmCifCategoryBuilder.DatabasePDBCaveatBuilder(this); } public MmCifCategoryBuilder.DatabasePDBMatrixBuilder enterDatabasePDBMatrix() { return new MmCifCategoryBuilder.DatabasePDBMatrixBuilder(this); } public MmCifCategoryBuilder.DatabasePDBRemarkBuilder enterDatabasePDBRemark() { return new MmCifCategoryBuilder.DatabasePDBRemarkBuilder(this); } public MmCifCategoryBuilder.DatabasePDBRevBuilder enterDatabasePDBRev() { return new MmCifCategoryBuilder.DatabasePDBRevBuilder(this); } public MmCifCategoryBuilder.DatabasePDBRevRecordBuilder enterDatabasePDBRevRecord() { return new MmCifCategoryBuilder.DatabasePDBRevRecordBuilder(this); } public MmCifCategoryBuilder.DatabasePDBTvectBuilder enterDatabasePDBTvect() { return new MmCifCategoryBuilder.DatabasePDBTvectBuilder(this); } public MmCifCategoryBuilder.DiffrnBuilder enterDiffrn() { return new MmCifCategoryBuilder.DiffrnBuilder(this); } public MmCifCategoryBuilder.DiffrnAttenuatorBuilder enterDiffrnAttenuator() { return new MmCifCategoryBuilder.DiffrnAttenuatorBuilder(this); } public MmCifCategoryBuilder.DiffrnDetectorBuilder enterDiffrnDetector() { return new MmCifCategoryBuilder.DiffrnDetectorBuilder(this); } public MmCifCategoryBuilder.DiffrnMeasurementBuilder enterDiffrnMeasurement() { return new MmCifCategoryBuilder.DiffrnMeasurementBuilder(this); } public MmCifCategoryBuilder.DiffrnOrientMatrixBuilder enterDiffrnOrientMatrix() { return new MmCifCategoryBuilder.DiffrnOrientMatrixBuilder(this); } public MmCifCategoryBuilder.DiffrnOrientReflnBuilder enterDiffrnOrientRefln() { return new MmCifCategoryBuilder.DiffrnOrientReflnBuilder(this); } public MmCifCategoryBuilder.DiffrnRadiationBuilder enterDiffrnRadiation() { return new MmCifCategoryBuilder.DiffrnRadiationBuilder(this); } public MmCifCategoryBuilder.DiffrnRadiationWavelengthBuilder enterDiffrnRadiationWavelength() { return new MmCifCategoryBuilder.DiffrnRadiationWavelengthBuilder(this); } public MmCifCategoryBuilder.DiffrnReflnBuilder enterDiffrnRefln() { return new MmCifCategoryBuilder.DiffrnReflnBuilder(this); } public MmCifCategoryBuilder.DiffrnReflnsBuilder enterDiffrnReflns() { return new MmCifCategoryBuilder.DiffrnReflnsBuilder(this); } public MmCifCategoryBuilder.DiffrnScaleGroupBuilder enterDiffrnScaleGroup() { return new MmCifCategoryBuilder.DiffrnScaleGroupBuilder(this); } public MmCifCategoryBuilder.DiffrnSourceBuilder enterDiffrnSource() { return new MmCifCategoryBuilder.DiffrnSourceBuilder(this); } public MmCifCategoryBuilder.DiffrnStandardReflnBuilder enterDiffrnStandardRefln() { return new MmCifCategoryBuilder.DiffrnStandardReflnBuilder(this); } public MmCifCategoryBuilder.DiffrnStandardsBuilder enterDiffrnStandards() { return new MmCifCategoryBuilder.DiffrnStandardsBuilder(this); } public MmCifCategoryBuilder.EntityBuilder enterEntity() { return new MmCifCategoryBuilder.EntityBuilder(this); } public MmCifCategoryBuilder.EntityKeywordsBuilder enterEntityKeywords() { return new MmCifCategoryBuilder.EntityKeywordsBuilder(this); } public MmCifCategoryBuilder.EntityLinkBuilder enterEntityLink() { return new MmCifCategoryBuilder.EntityLinkBuilder(this); } public MmCifCategoryBuilder.EntityNameComBuilder enterEntityNameCom() { return new MmCifCategoryBuilder.EntityNameComBuilder(this); } public MmCifCategoryBuilder.EntityNameSysBuilder enterEntityNameSys() { return new MmCifCategoryBuilder.EntityNameSysBuilder(this); } public MmCifCategoryBuilder.EntityPolyBuilder enterEntityPoly() { return new MmCifCategoryBuilder.EntityPolyBuilder(this); } public MmCifCategoryBuilder.EntityPolySeqBuilder enterEntityPolySeq() { return new MmCifCategoryBuilder.EntityPolySeqBuilder(this); } public MmCifCategoryBuilder.EntryBuilder enterEntry() { return new MmCifCategoryBuilder.EntryBuilder(this); } public MmCifCategoryBuilder.EntryLinkBuilder enterEntryLink() { return new MmCifCategoryBuilder.EntryLinkBuilder(this); } public MmCifCategoryBuilder.ExptlBuilder enterExptl() { return new MmCifCategoryBuilder.ExptlBuilder(this); } public MmCifCategoryBuilder.ExptlCrystalBuilder enterExptlCrystal() { return new MmCifCategoryBuilder.ExptlCrystalBuilder(this); } public MmCifCategoryBuilder.ExptlCrystalFaceBuilder enterExptlCrystalFace() { return new MmCifCategoryBuilder.ExptlCrystalFaceBuilder(this); } public MmCifCategoryBuilder.ExptlCrystalGrowBuilder enterExptlCrystalGrow() { return new MmCifCategoryBuilder.ExptlCrystalGrowBuilder(this); } public MmCifCategoryBuilder.ExptlCrystalGrowCompBuilder enterExptlCrystalGrowComp() { return new MmCifCategoryBuilder.ExptlCrystalGrowCompBuilder(this); } public MmCifCategoryBuilder.GeomBuilder enterGeom() { return new MmCifCategoryBuilder.GeomBuilder(this); } public MmCifCategoryBuilder.GeomAngleBuilder enterGeomAngle() { return new MmCifCategoryBuilder.GeomAngleBuilder(this); } public MmCifCategoryBuilder.GeomBondBuilder enterGeomBond() { return new MmCifCategoryBuilder.GeomBondBuilder(this); } public MmCifCategoryBuilder.GeomContactBuilder enterGeomContact() { return new MmCifCategoryBuilder.GeomContactBuilder(this); } public MmCifCategoryBuilder.GeomHbondBuilder enterGeomHbond() { return new MmCifCategoryBuilder.GeomHbondBuilder(this); } public MmCifCategoryBuilder.GeomTorsionBuilder enterGeomTorsion() { return new MmCifCategoryBuilder.GeomTorsionBuilder(this); } public MmCifCategoryBuilder.JournalBuilder enterJournal() { return new MmCifCategoryBuilder.JournalBuilder(this); } public MmCifCategoryBuilder.JournalIndexBuilder enterJournalIndex() { return new MmCifCategoryBuilder.JournalIndexBuilder(this); } public MmCifCategoryBuilder.PhasingBuilder enterPhasing() { return new MmCifCategoryBuilder.PhasingBuilder(this); } public MmCifCategoryBuilder.PhasingAveragingBuilder enterPhasingAveraging() { return new MmCifCategoryBuilder.PhasingAveragingBuilder(this); } public MmCifCategoryBuilder.PhasingIsomorphousBuilder enterPhasingIsomorphous() { return new MmCifCategoryBuilder.PhasingIsomorphousBuilder(this); } public MmCifCategoryBuilder.PhasingMADBuilder enterPhasingMAD() { return new MmCifCategoryBuilder.PhasingMADBuilder(this); } public MmCifCategoryBuilder.PhasingMADClustBuilder enterPhasingMADClust() { return new MmCifCategoryBuilder.PhasingMADClustBuilder(this); } public MmCifCategoryBuilder.PhasingMADExptBuilder enterPhasingMADExpt() { return new MmCifCategoryBuilder.PhasingMADExptBuilder(this); } public MmCifCategoryBuilder.PhasingMADRatioBuilder enterPhasingMADRatio() { return new MmCifCategoryBuilder.PhasingMADRatioBuilder(this); } public MmCifCategoryBuilder.PhasingMADSetBuilder enterPhasingMADSet() { return new MmCifCategoryBuilder.PhasingMADSetBuilder(this); } public MmCifCategoryBuilder.PhasingMIRBuilder enterPhasingMIR() { return new MmCifCategoryBuilder.PhasingMIRBuilder(this); } public MmCifCategoryBuilder.PhasingMIRDerBuilder enterPhasingMIRDer() { return new MmCifCategoryBuilder.PhasingMIRDerBuilder(this); } public MmCifCategoryBuilder.PhasingMIRDerReflnBuilder enterPhasingMIRDerRefln() { return new MmCifCategoryBuilder.PhasingMIRDerReflnBuilder(this); } public MmCifCategoryBuilder.PhasingMIRDerShellBuilder enterPhasingMIRDerShell() { return new MmCifCategoryBuilder.PhasingMIRDerShellBuilder(this); } public MmCifCategoryBuilder.PhasingMIRDerSiteBuilder enterPhasingMIRDerSite() { return new MmCifCategoryBuilder.PhasingMIRDerSiteBuilder(this); } public MmCifCategoryBuilder.PhasingMIRShellBuilder enterPhasingMIRShell() { return new MmCifCategoryBuilder.PhasingMIRShellBuilder(this); } public MmCifCategoryBuilder.PhasingSetBuilder enterPhasingSet() { return new MmCifCategoryBuilder.PhasingSetBuilder(this); } public MmCifCategoryBuilder.PhasingSetReflnBuilder enterPhasingSetRefln() { return new MmCifCategoryBuilder.PhasingSetReflnBuilder(this); } public MmCifCategoryBuilder.PublBuilder enterPubl() { return new MmCifCategoryBuilder.PublBuilder(this); } public MmCifCategoryBuilder.PublAuthorBuilder enterPublAuthor() { return new MmCifCategoryBuilder.PublAuthorBuilder(this); } public MmCifCategoryBuilder.PublBodyBuilder enterPublBody() { return new MmCifCategoryBuilder.PublBodyBuilder(this); } public MmCifCategoryBuilder.PublManuscriptInclBuilder enterPublManuscriptIncl() { return new MmCifCategoryBuilder.PublManuscriptInclBuilder(this); } public MmCifCategoryBuilder.RefineBuilder enterRefine() { return new MmCifCategoryBuilder.RefineBuilder(this); } public MmCifCategoryBuilder.RefineAnalyzeBuilder enterRefineAnalyze() { return new MmCifCategoryBuilder.RefineAnalyzeBuilder(this); } public MmCifCategoryBuilder.RefineBIsoBuilder enterRefineBIso() { return new MmCifCategoryBuilder.RefineBIsoBuilder(this); } public MmCifCategoryBuilder.RefineFunctMinimizedBuilder enterRefineFunctMinimized() { return new MmCifCategoryBuilder.RefineFunctMinimizedBuilder(this); } public MmCifCategoryBuilder.RefineHistBuilder enterRefineHist() { return new MmCifCategoryBuilder.RefineHistBuilder(this); } public MmCifCategoryBuilder.RefineLsRestrBuilder enterRefineLsRestr() { return new MmCifCategoryBuilder.RefineLsRestrBuilder(this); } public MmCifCategoryBuilder.RefineLsRestrNcsBuilder enterRefineLsRestrNcs() { return new MmCifCategoryBuilder.RefineLsRestrNcsBuilder(this); } public MmCifCategoryBuilder.RefineLsRestrTypeBuilder enterRefineLsRestrType() { return new MmCifCategoryBuilder.RefineLsRestrTypeBuilder(this); } public MmCifCategoryBuilder.RefineLsShellBuilder enterRefineLsShell() { return new MmCifCategoryBuilder.RefineLsShellBuilder(this); } public MmCifCategoryBuilder.RefineOccupancyBuilder enterRefineOccupancy() { return new MmCifCategoryBuilder.RefineOccupancyBuilder(this); } public MmCifCategoryBuilder.ReflnBuilder enterRefln() { return new MmCifCategoryBuilder.ReflnBuilder(this); } public MmCifCategoryBuilder.ReflnSysAbsBuilder enterReflnSysAbs() { return new MmCifCategoryBuilder.ReflnSysAbsBuilder(this); } public MmCifCategoryBuilder.ReflnsBuilder enterReflns() { return new MmCifCategoryBuilder.ReflnsBuilder(this); } public MmCifCategoryBuilder.ReflnsScaleBuilder enterReflnsScale() { return new MmCifCategoryBuilder.ReflnsScaleBuilder(this); } public MmCifCategoryBuilder.ReflnsShellBuilder enterReflnsShell() { return new MmCifCategoryBuilder.ReflnsShellBuilder(this); } public MmCifCategoryBuilder.SoftwareBuilder enterSoftware() { return new MmCifCategoryBuilder.SoftwareBuilder(this); } public MmCifCategoryBuilder.StructBuilder enterStruct() { return new MmCifCategoryBuilder.StructBuilder(this); } public MmCifCategoryBuilder.StructAsymBuilder enterStructAsym() { return new MmCifCategoryBuilder.StructAsymBuilder(this); } public MmCifCategoryBuilder.StructBiolBuilder enterStructBiol() { return new MmCifCategoryBuilder.StructBiolBuilder(this); } public MmCifCategoryBuilder.StructBiolGenBuilder enterStructBiolGen() { return new MmCifCategoryBuilder.StructBiolGenBuilder(this); } public MmCifCategoryBuilder.StructBiolKeywordsBuilder enterStructBiolKeywords() { return new MmCifCategoryBuilder.StructBiolKeywordsBuilder(this); } public MmCifCategoryBuilder.StructBiolViewBuilder enterStructBiolView() { return new MmCifCategoryBuilder.StructBiolViewBuilder(this); } public MmCifCategoryBuilder.StructConfBuilder enterStructConf() { return new MmCifCategoryBuilder.StructConfBuilder(this); } public MmCifCategoryBuilder.StructConfTypeBuilder enterStructConfType() { return new MmCifCategoryBuilder.StructConfTypeBuilder(this); } public MmCifCategoryBuilder.StructConnBuilder enterStructConn() { return new MmCifCategoryBuilder.StructConnBuilder(this); } public MmCifCategoryBuilder.StructConnTypeBuilder enterStructConnType() { return new MmCifCategoryBuilder.StructConnTypeBuilder(this); } public MmCifCategoryBuilder.StructKeywordsBuilder enterStructKeywords() { return new MmCifCategoryBuilder.StructKeywordsBuilder(this); } public MmCifCategoryBuilder.StructMonDetailsBuilder enterStructMonDetails() { return new MmCifCategoryBuilder.StructMonDetailsBuilder(this); } public MmCifCategoryBuilder.StructMonNuclBuilder enterStructMonNucl() { return new MmCifCategoryBuilder.StructMonNuclBuilder(this); } public MmCifCategoryBuilder.StructMonProtBuilder enterStructMonProt() { return new MmCifCategoryBuilder.StructMonProtBuilder(this); } public MmCifCategoryBuilder.StructMonProtCisBuilder enterStructMonProtCis() { return new MmCifCategoryBuilder.StructMonProtCisBuilder(this); } public MmCifCategoryBuilder.StructNcsDomBuilder enterStructNcsDom() { return new MmCifCategoryBuilder.StructNcsDomBuilder(this); } public MmCifCategoryBuilder.StructNcsDomLimBuilder enterStructNcsDomLim() { return new MmCifCategoryBuilder.StructNcsDomLimBuilder(this); } public MmCifCategoryBuilder.StructNcsEnsBuilder enterStructNcsEns() { return new MmCifCategoryBuilder.StructNcsEnsBuilder(this); } public MmCifCategoryBuilder.StructNcsEnsGenBuilder enterStructNcsEnsGen() { return new MmCifCategoryBuilder.StructNcsEnsGenBuilder(this); } public MmCifCategoryBuilder.StructNcsOperBuilder enterStructNcsOper() { return new MmCifCategoryBuilder.StructNcsOperBuilder(this); } public MmCifCategoryBuilder.StructRefBuilder enterStructRef() { return new MmCifCategoryBuilder.StructRefBuilder(this); } public MmCifCategoryBuilder.StructRefSeqBuilder enterStructRefSeq() { return new MmCifCategoryBuilder.StructRefSeqBuilder(this); } public MmCifCategoryBuilder.StructRefSeqDifBuilder enterStructRefSeqDif() { return new MmCifCategoryBuilder.StructRefSeqDifBuilder(this); } public MmCifCategoryBuilder.StructSheetBuilder enterStructSheet() { return new MmCifCategoryBuilder.StructSheetBuilder(this); } public MmCifCategoryBuilder.StructSheetHbondBuilder enterStructSheetHbond() { return new MmCifCategoryBuilder.StructSheetHbondBuilder(this); } public MmCifCategoryBuilder.StructSheetOrderBuilder enterStructSheetOrder() { return new MmCifCategoryBuilder.StructSheetOrderBuilder(this); } public MmCifCategoryBuilder.StructSheetRangeBuilder enterStructSheetRange() { return new MmCifCategoryBuilder.StructSheetRangeBuilder(this); } public MmCifCategoryBuilder.StructSheetTopologyBuilder enterStructSheetTopology() { return new MmCifCategoryBuilder.StructSheetTopologyBuilder(this); } public MmCifCategoryBuilder.StructSiteBuilder enterStructSite() { return new MmCifCategoryBuilder.StructSiteBuilder(this); } public MmCifCategoryBuilder.StructSiteGenBuilder enterStructSiteGen() { return new MmCifCategoryBuilder.StructSiteGenBuilder(this); } public MmCifCategoryBuilder.StructSiteKeywordsBuilder enterStructSiteKeywords() { return new MmCifCategoryBuilder.StructSiteKeywordsBuilder(this); } public MmCifCategoryBuilder.StructSiteViewBuilder enterStructSiteView() { return new MmCifCategoryBuilder.StructSiteViewBuilder(this); } public MmCifCategoryBuilder.SymmetryBuilder enterSymmetry() { return new MmCifCategoryBuilder.SymmetryBuilder(this); } public MmCifCategoryBuilder.SymmetryEquivBuilder enterSymmetryEquiv() { return new MmCifCategoryBuilder.SymmetryEquivBuilder(this); } public MmCifCategoryBuilder.AuditLinkBuilder enterAuditLink() { return new MmCifCategoryBuilder.AuditLinkBuilder(this); } public MmCifCategoryBuilder.DiffrnReflnsClassBuilder enterDiffrnReflnsClass() { return new MmCifCategoryBuilder.DiffrnReflnsClassBuilder(this); } public MmCifCategoryBuilder.RefineLsClassBuilder enterRefineLsClass() { return new MmCifCategoryBuilder.RefineLsClassBuilder(this); } public MmCifCategoryBuilder.ReflnsClassBuilder enterReflnsClass() { return new MmCifCategoryBuilder.ReflnsClassBuilder(this); } public MmCifCategoryBuilder.SpaceGroupBuilder enterSpaceGroup() { return new MmCifCategoryBuilder.SpaceGroupBuilder(this); } public MmCifCategoryBuilder.SpaceGroupSymopBuilder enterSpaceGroupSymop() { return new MmCifCategoryBuilder.SpaceGroupSymopBuilder(this); } public MmCifCategoryBuilder.ValenceParamBuilder enterValenceParam() { return new MmCifCategoryBuilder.ValenceParamBuilder(this); } public MmCifCategoryBuilder.ValenceRefBuilder enterValenceRef() { return new MmCifCategoryBuilder.ValenceRefBuilder(this); } public MmCifCategoryBuilder.PdbxAuditBuilder enterPdbxAudit() { return new MmCifCategoryBuilder.PdbxAuditBuilder(this); } public MmCifCategoryBuilder.PdbxVersionBuilder enterPdbxVersion() { return new MmCifCategoryBuilder.PdbxVersionBuilder(this); } public MmCifCategoryBuilder.PdbxAuditAuthorBuilder enterPdbxAuditAuthor() { return new MmCifCategoryBuilder.PdbxAuditAuthorBuilder(this); } public MmCifCategoryBuilder.PdbxDatabaseMessageBuilder enterPdbxDatabaseMessage() { return new MmCifCategoryBuilder.PdbxDatabaseMessageBuilder(this); } public MmCifCategoryBuilder.PdbxDatabasePDBObsSprBuilder enterPdbxDatabasePDBObsSpr() { return new MmCifCategoryBuilder.PdbxDatabasePDBObsSprBuilder(this); } public MmCifCategoryBuilder.PdbxDatabaseProcBuilder enterPdbxDatabaseProc() { return new MmCifCategoryBuilder.PdbxDatabaseProcBuilder(this); } public MmCifCategoryBuilder.PdbxDatabaseRemarkBuilder enterPdbxDatabaseRemark() { return new MmCifCategoryBuilder.PdbxDatabaseRemarkBuilder(this); } public MmCifCategoryBuilder.PdbxDatabaseStatusBuilder enterPdbxDatabaseStatus() { return new MmCifCategoryBuilder.PdbxDatabaseStatusBuilder(this); } public MmCifCategoryBuilder.PdbxEntityNameBuilder enterPdbxEntityName() { return new MmCifCategoryBuilder.PdbxEntityNameBuilder(this); } public MmCifCategoryBuilder.PdbxPrereleaseSeqBuilder enterPdbxPrereleaseSeq() { return new MmCifCategoryBuilder.PdbxPrereleaseSeqBuilder(this); } public MmCifCategoryBuilder.PdbxPolySeqSchemeBuilder enterPdbxPolySeqScheme() { return new MmCifCategoryBuilder.PdbxPolySeqSchemeBuilder(this); } public MmCifCategoryBuilder.PdbxNonpolySchemeBuilder enterPdbxNonpolyScheme() { return new MmCifCategoryBuilder.PdbxNonpolySchemeBuilder(this); } public MmCifCategoryBuilder.PdbxRefineBuilder enterPdbxRefine() { return new MmCifCategoryBuilder.PdbxRefineBuilder(this); } public MmCifCategoryBuilder.PdbxStructSheetHbondBuilder enterPdbxStructSheetHbond() { return new MmCifCategoryBuilder.PdbxStructSheetHbondBuilder(this); } public MmCifCategoryBuilder.PdbxXplorFileBuilder enterPdbxXplorFile() { return new MmCifCategoryBuilder.PdbxXplorFileBuilder(this); } public MmCifCategoryBuilder.PdbxRefineAuxFileBuilder enterPdbxRefineAuxFile() { return new MmCifCategoryBuilder.PdbxRefineAuxFileBuilder(this); } public MmCifCategoryBuilder.PdbxDatabaseRelatedBuilder enterPdbxDatabaseRelated() { return new MmCifCategoryBuilder.PdbxDatabaseRelatedBuilder(this); } public MmCifCategoryBuilder.PdbxEntityAssemblyBuilder enterPdbxEntityAssembly() { return new MmCifCategoryBuilder.PdbxEntityAssemblyBuilder(this); } public MmCifCategoryBuilder.PdbxExptlCrystalGrowCompBuilder enterPdbxExptlCrystalGrowComp() { return new MmCifCategoryBuilder.PdbxExptlCrystalGrowCompBuilder(this); } public MmCifCategoryBuilder.PdbxExptlCrystalGrowSolBuilder enterPdbxExptlCrystalGrowSol() { return new MmCifCategoryBuilder.PdbxExptlCrystalGrowSolBuilder(this); } public MmCifCategoryBuilder.PdbxExptlCrystalCryoTreatmentBuilder enterPdbxExptlCrystalCryoTreatment() { return new MmCifCategoryBuilder.PdbxExptlCrystalCryoTreatmentBuilder(this); } public MmCifCategoryBuilder.PdbxRefineTlsBuilder enterPdbxRefineTls() { return new MmCifCategoryBuilder.PdbxRefineTlsBuilder(this); } public MmCifCategoryBuilder.PdbxRefineTlsGroupBuilder enterPdbxRefineTlsGroup() { return new MmCifCategoryBuilder.PdbxRefineTlsGroupBuilder(this); } public MmCifCategoryBuilder.PdbxContactAuthorBuilder enterPdbxContactAuthor() { return new MmCifCategoryBuilder.PdbxContactAuthorBuilder(this); } public MmCifCategoryBuilder.PdbxSGProjectBuilder enterPdbxSGProject() { return new MmCifCategoryBuilder.PdbxSGProjectBuilder(this); } public MmCifCategoryBuilder.PdbxAtomSiteAnisoTlsBuilder enterPdbxAtomSiteAnisoTls() { return new MmCifCategoryBuilder.PdbxAtomSiteAnisoTlsBuilder(this); } public MmCifCategoryBuilder.PdbxNmrDetailsBuilder enterPdbxNmrDetails() { return new MmCifCategoryBuilder.PdbxNmrDetailsBuilder(this); } public MmCifCategoryBuilder.PdbxNmrSampleDetailsBuilder enterPdbxNmrSampleDetails() { return new MmCifCategoryBuilder.PdbxNmrSampleDetailsBuilder(this); } public MmCifCategoryBuilder.PdbxNmrExptlSampleBuilder enterPdbxNmrExptlSample() { return new MmCifCategoryBuilder.PdbxNmrExptlSampleBuilder(this); } public MmCifCategoryBuilder.PdbxNmrExptlSampleConditionsBuilder enterPdbxNmrExptlSampleConditions() { return new MmCifCategoryBuilder.PdbxNmrExptlSampleConditionsBuilder(this); } public MmCifCategoryBuilder.PdbxNmrSpectrometerBuilder enterPdbxNmrSpectrometer() { return new MmCifCategoryBuilder.PdbxNmrSpectrometerBuilder(this); } public MmCifCategoryBuilder.PdbxNmrExptlBuilder enterPdbxNmrExptl() { return new MmCifCategoryBuilder.PdbxNmrExptlBuilder(this); } public MmCifCategoryBuilder.PdbxNmrSoftwareBuilder enterPdbxNmrSoftware() { return new MmCifCategoryBuilder.PdbxNmrSoftwareBuilder(this); } public MmCifCategoryBuilder.PdbxNmrConstraintsBuilder enterPdbxNmrConstraints() { return new MmCifCategoryBuilder.PdbxNmrConstraintsBuilder(this); } public MmCifCategoryBuilder.PdbxNmrEnsembleBuilder enterPdbxNmrEnsemble() { return new MmCifCategoryBuilder.PdbxNmrEnsembleBuilder(this); } public MmCifCategoryBuilder.PdbxNmrEnsembleRmsBuilder enterPdbxNmrEnsembleRms() { return new MmCifCategoryBuilder.PdbxNmrEnsembleRmsBuilder(this); } public MmCifCategoryBuilder.PdbxNmrRepresentativeBuilder enterPdbxNmrRepresentative() { return new MmCifCategoryBuilder.PdbxNmrRepresentativeBuilder(this); } public MmCifCategoryBuilder.PdbxNmrRefineBuilder enterPdbxNmrRefine() { return new MmCifCategoryBuilder.PdbxNmrRefineBuilder(this); } public MmCifCategoryBuilder.PdbxNmrForceConstantsBuilder enterPdbxNmrForceConstants() { return new MmCifCategoryBuilder.PdbxNmrForceConstantsBuilder(this); } public MmCifCategoryBuilder.NdbStructConfNaBuilder enterNdbStructConfNa() { return new MmCifCategoryBuilder.NdbStructConfNaBuilder(this); } public MmCifCategoryBuilder.NdbStructFeatureNaBuilder enterNdbStructFeatureNa() { return new MmCifCategoryBuilder.NdbStructFeatureNaBuilder(this); } public MmCifCategoryBuilder.NdbStructNaBasePairBuilder enterNdbStructNaBasePair() { return new MmCifCategoryBuilder.NdbStructNaBasePairBuilder(this); } public MmCifCategoryBuilder.NdbStructNaBasePairStepBuilder enterNdbStructNaBasePairStep() { return new MmCifCategoryBuilder.NdbStructNaBasePairStepBuilder(this); } public MmCifCategoryBuilder.NdbOriginalNdbCoordinatesBuilder enterNdbOriginalNdbCoordinates() { return new MmCifCategoryBuilder.NdbOriginalNdbCoordinatesBuilder(this); } public MmCifCategoryBuilder.PdbxEntityNonpolyBuilder enterPdbxEntityNonpoly() { return new MmCifCategoryBuilder.PdbxEntityNonpolyBuilder(this); } public MmCifCategoryBuilder.PdbxPhasingDmBuilder enterPdbxPhasingDm() { return new MmCifCategoryBuilder.PdbxPhasingDmBuilder(this); } public MmCifCategoryBuilder.PdbxPhasingDmShellBuilder enterPdbxPhasingDmShell() { return new MmCifCategoryBuilder.PdbxPhasingDmShellBuilder(this); } public MmCifCategoryBuilder.PdbxPhasingMADShellBuilder enterPdbxPhasingMADShell() { return new MmCifCategoryBuilder.PdbxPhasingMADShellBuilder(this); } public MmCifCategoryBuilder.PdbxPhasingMADSetBuilder enterPdbxPhasingMADSet() { return new MmCifCategoryBuilder.PdbxPhasingMADSetBuilder(this); } public MmCifCategoryBuilder.PdbxPhasingMADSetShellBuilder enterPdbxPhasingMADSetShell() { return new MmCifCategoryBuilder.PdbxPhasingMADSetShellBuilder(this); } public MmCifCategoryBuilder.PdbxPhasingMADSetSiteBuilder enterPdbxPhasingMADSetSite() { return new MmCifCategoryBuilder.PdbxPhasingMADSetSiteBuilder(this); } public MmCifCategoryBuilder.PdbxPhasingMRBuilder enterPdbxPhasingMR() { return new MmCifCategoryBuilder.PdbxPhasingMRBuilder(this); } public MmCifCategoryBuilder.PdbxRefineComponentBuilder enterPdbxRefineComponent() { return new MmCifCategoryBuilder.PdbxRefineComponentBuilder(this); } public MmCifCategoryBuilder.PdbxEntityProdProtocolBuilder enterPdbxEntityProdProtocol() { return new MmCifCategoryBuilder.PdbxEntityProdProtocolBuilder(this); } public MmCifCategoryBuilder.PdbxEntitySrcGenProdOtherBuilder enterPdbxEntitySrcGenProdOther() { return new MmCifCategoryBuilder.PdbxEntitySrcGenProdOtherBuilder(this); } public MmCifCategoryBuilder.PdbxEntitySrcGenProdOtherParameterBuilder enterPdbxEntitySrcGenProdOtherParameter() { return new MmCifCategoryBuilder.PdbxEntitySrcGenProdOtherParameterBuilder(this); } public MmCifCategoryBuilder.PdbxEntitySrcGenProdPcrBuilder enterPdbxEntitySrcGenProdPcr() { return new MmCifCategoryBuilder.PdbxEntitySrcGenProdPcrBuilder(this); } public MmCifCategoryBuilder.PdbxEntitySrcGenProdDigestBuilder enterPdbxEntitySrcGenProdDigest() { return new MmCifCategoryBuilder.PdbxEntitySrcGenProdDigestBuilder(this); } public MmCifCategoryBuilder.PdbxEntitySrcGenCloneBuilder enterPdbxEntitySrcGenClone() { return new MmCifCategoryBuilder.PdbxEntitySrcGenCloneBuilder(this); } public MmCifCategoryBuilder.PdbxEntitySrcGenCloneLigationBuilder enterPdbxEntitySrcGenCloneLigation() { return new MmCifCategoryBuilder.PdbxEntitySrcGenCloneLigationBuilder(this); } public MmCifCategoryBuilder.PdbxEntitySrcGenCloneRecombinationBuilder enterPdbxEntitySrcGenCloneRecombination() { return new MmCifCategoryBuilder.PdbxEntitySrcGenCloneRecombinationBuilder(this); } public MmCifCategoryBuilder.PdbxEntitySrcGenExpressBuilder enterPdbxEntitySrcGenExpress() { return new MmCifCategoryBuilder.PdbxEntitySrcGenExpressBuilder(this); } public MmCifCategoryBuilder.PdbxEntitySrcGenExpressTimepointBuilder enterPdbxEntitySrcGenExpressTimepoint() { return new MmCifCategoryBuilder.PdbxEntitySrcGenExpressTimepointBuilder(this); } public MmCifCategoryBuilder.PdbxEntitySrcGenLysisBuilder enterPdbxEntitySrcGenLysis() { return new MmCifCategoryBuilder.PdbxEntitySrcGenLysisBuilder(this); } public MmCifCategoryBuilder.PdbxEntitySrcGenRefoldBuilder enterPdbxEntitySrcGenRefold() { return new MmCifCategoryBuilder.PdbxEntitySrcGenRefoldBuilder(this); } public MmCifCategoryBuilder.PdbxEntitySrcGenProteolysisBuilder enterPdbxEntitySrcGenProteolysis() { return new MmCifCategoryBuilder.PdbxEntitySrcGenProteolysisBuilder(this); } public MmCifCategoryBuilder.PdbxEntitySrcGenChromBuilder enterPdbxEntitySrcGenChrom() { return new MmCifCategoryBuilder.PdbxEntitySrcGenChromBuilder(this); } public MmCifCategoryBuilder.PdbxEntitySrcGenFractBuilder enterPdbxEntitySrcGenFract() { return new MmCifCategoryBuilder.PdbxEntitySrcGenFractBuilder(this); } public MmCifCategoryBuilder.PdbxEntitySrcGenPureBuilder enterPdbxEntitySrcGenPure() { return new MmCifCategoryBuilder.PdbxEntitySrcGenPureBuilder(this); } public MmCifCategoryBuilder.PdbxEntitySrcGenCharacterBuilder enterPdbxEntitySrcGenCharacter() { return new MmCifCategoryBuilder.PdbxEntitySrcGenCharacterBuilder(this); } public MmCifCategoryBuilder.PdbxConstructBuilder enterPdbxConstruct() { return new MmCifCategoryBuilder.PdbxConstructBuilder(this); } public MmCifCategoryBuilder.PdbxConstructFeatureBuilder enterPdbxConstructFeature() { return new MmCifCategoryBuilder.PdbxConstructFeatureBuilder(this); } public MmCifCategoryBuilder.PdbxRobotSystemBuilder enterPdbxRobotSystem() { return new MmCifCategoryBuilder.PdbxRobotSystemBuilder(this); } public MmCifCategoryBuilder.PdbxBufferBuilder enterPdbxBuffer() { return new MmCifCategoryBuilder.PdbxBufferBuilder(this); } public MmCifCategoryBuilder.PdbxBufferComponentsBuilder enterPdbxBufferComponents() { return new MmCifCategoryBuilder.PdbxBufferComponentsBuilder(this); } public MmCifCategoryBuilder.PdbxDomainBuilder enterPdbxDomain() { return new MmCifCategoryBuilder.PdbxDomainBuilder(this); } public MmCifCategoryBuilder.PdbxDomainRangeBuilder enterPdbxDomainRange() { return new MmCifCategoryBuilder.PdbxDomainRangeBuilder(this); } public MmCifCategoryBuilder.PdbxSequenceRangeBuilder enterPdbxSequenceRange() { return new MmCifCategoryBuilder.PdbxSequenceRangeBuilder(this); } public MmCifCategoryBuilder.PdbxFeatureEntryBuilder enterPdbxFeatureEntry() { return new MmCifCategoryBuilder.PdbxFeatureEntryBuilder(this); } public MmCifCategoryBuilder.PdbxFeatureDomainBuilder enterPdbxFeatureDomain() { return new MmCifCategoryBuilder.PdbxFeatureDomainBuilder(this); } public MmCifCategoryBuilder.PdbxFeatureSequenceRangeBuilder enterPdbxFeatureSequenceRange() { return new MmCifCategoryBuilder.PdbxFeatureSequenceRangeBuilder(this); } public MmCifCategoryBuilder.PdbxFeatureAssemblyBuilder enterPdbxFeatureAssembly() { return new MmCifCategoryBuilder.PdbxFeatureAssemblyBuilder(this); } public MmCifCategoryBuilder.PdbxFeatureMonomerBuilder enterPdbxFeatureMonomer() { return new MmCifCategoryBuilder.PdbxFeatureMonomerBuilder(this); } public MmCifCategoryBuilder.PdbxExptlPdBuilder enterPdbxExptlPd() { return new MmCifCategoryBuilder.PdbxExptlPdBuilder(this); } public MmCifCategoryBuilder.PdbxReflnsTwinBuilder enterPdbxReflnsTwin() { return new MmCifCategoryBuilder.PdbxReflnsTwinBuilder(this); } public MmCifCategoryBuilder.PdbxStructInfoBuilder enterPdbxStructInfo() { return new MmCifCategoryBuilder.PdbxStructInfoBuilder(this); } public MmCifCategoryBuilder.PdbxReRefinementBuilder enterPdbxReRefinement() { return new MmCifCategoryBuilder.PdbxReRefinementBuilder(this); } public MmCifCategoryBuilder.PdbxStructAssemblyPropBuilder enterPdbxStructAssemblyProp() { return new MmCifCategoryBuilder.PdbxStructAssemblyPropBuilder(this); } public MmCifCategoryBuilder.PdbxStructRefSeqFeatureBuilder enterPdbxStructRefSeqFeature() { return new MmCifCategoryBuilder.PdbxStructRefSeqFeatureBuilder(this); } public MmCifCategoryBuilder.PdbxStructRefSeqFeaturePropBuilder enterPdbxStructRefSeqFeatureProp() { return new MmCifCategoryBuilder.PdbxStructRefSeqFeaturePropBuilder(this); } public MmCifCategoryBuilder.PdbxStructChemCompDiagnosticsBuilder enterPdbxStructChemCompDiagnostics() { return new MmCifCategoryBuilder.PdbxStructChemCompDiagnosticsBuilder(this); } public MmCifCategoryBuilder.PdbxChemCompSynonymsBuilder enterPdbxChemCompSynonyms() { return new MmCifCategoryBuilder.PdbxChemCompSynonymsBuilder(this); } public MmCifCategoryBuilder.PdbxChemCompFeatureBuilder enterPdbxChemCompFeature() { return new MmCifCategoryBuilder.PdbxChemCompFeatureBuilder(this); } public MmCifCategoryBuilder.PdbxCoordinateModelBuilder enterPdbxCoordinateModel() { return new MmCifCategoryBuilder.PdbxCoordinateModelBuilder(this); } public MmCifCategoryBuilder.PdbxStructChemCompFeatureBuilder enterPdbxStructChemCompFeature() { return new MmCifCategoryBuilder.PdbxStructChemCompFeatureBuilder(this); } public MmCifCategoryBuilder.PdbxDiffrnReflnsShellBuilder enterPdbxDiffrnReflnsShell() { return new MmCifCategoryBuilder.PdbxDiffrnReflnsShellBuilder(this); } public MmCifCategoryBuilder.PdbxBondDistanceLimitsBuilder enterPdbxBondDistanceLimits() { return new MmCifCategoryBuilder.PdbxBondDistanceLimitsBuilder(this); } public MmCifCategoryBuilder.PdbxSolnScatterBuilder enterPdbxSolnScatter() { return new MmCifCategoryBuilder.PdbxSolnScatterBuilder(this); } public MmCifCategoryBuilder.PdbxSolnScatterModelBuilder enterPdbxSolnScatterModel() { return new MmCifCategoryBuilder.PdbxSolnScatterModelBuilder(this); } public MmCifCategoryBuilder.PdbxChemCompDescriptorBuilder enterPdbxChemCompDescriptor() { return new MmCifCategoryBuilder.PdbxChemCompDescriptorBuilder(this); } public MmCifCategoryBuilder.PdbxChemCompIdentifierBuilder enterPdbxChemCompIdentifier() { return new MmCifCategoryBuilder.PdbxChemCompIdentifierBuilder(this); } public MmCifCategoryBuilder.PdbxChemCompImportBuilder enterPdbxChemCompImport() { return new MmCifCategoryBuilder.PdbxChemCompImportBuilder(this); } public MmCifCategoryBuilder.PdbxChemCompAtomEditBuilder enterPdbxChemCompAtomEdit() { return new MmCifCategoryBuilder.PdbxChemCompAtomEditBuilder(this); } public MmCifCategoryBuilder.PdbxChemCompBondEditBuilder enterPdbxChemCompBondEdit() { return new MmCifCategoryBuilder.PdbxChemCompBondEditBuilder(this); } public MmCifCategoryBuilder.PdbxChemCompAuditBuilder enterPdbxChemCompAudit() { return new MmCifCategoryBuilder.PdbxChemCompAuditBuilder(this); } public MmCifCategoryBuilder.PdbxValidateCloseContactBuilder enterPdbxValidateCloseContact() { return new MmCifCategoryBuilder.PdbxValidateCloseContactBuilder(this); } public MmCifCategoryBuilder.PdbxValidateSymmContactBuilder enterPdbxValidateSymmContact() { return new MmCifCategoryBuilder.PdbxValidateSymmContactBuilder(this); } public MmCifCategoryBuilder.PdbxValidateRmsdBondBuilder enterPdbxValidateRmsdBond() { return new MmCifCategoryBuilder.PdbxValidateRmsdBondBuilder(this); } public MmCifCategoryBuilder.PdbxValidateRmsdAngleBuilder enterPdbxValidateRmsdAngle() { return new MmCifCategoryBuilder.PdbxValidateRmsdAngleBuilder(this); } public MmCifCategoryBuilder.PdbxValidateTorsionBuilder enterPdbxValidateTorsion() { return new MmCifCategoryBuilder.PdbxValidateTorsionBuilder(this); } public MmCifCategoryBuilder.PdbxValidatePeptideOmegaBuilder enterPdbxValidatePeptideOmega() { return new MmCifCategoryBuilder.PdbxValidatePeptideOmegaBuilder(this); } public MmCifCategoryBuilder.PdbxValidateChiralBuilder enterPdbxValidateChiral() { return new MmCifCategoryBuilder.PdbxValidateChiralBuilder(this); } public MmCifCategoryBuilder.PdbxValidatePlanesBuilder enterPdbxValidatePlanes() { return new MmCifCategoryBuilder.PdbxValidatePlanesBuilder(this); } public MmCifCategoryBuilder.PdbxValidatePlanesAtomBuilder enterPdbxValidatePlanesAtom() { return new MmCifCategoryBuilder.PdbxValidatePlanesAtomBuilder(this); } public MmCifCategoryBuilder.PdbxValidateMainChainPlaneBuilder enterPdbxValidateMainChainPlane() { return new MmCifCategoryBuilder.PdbxValidateMainChainPlaneBuilder(this); } public MmCifCategoryBuilder.PdbxStructConnAngleBuilder enterPdbxStructConnAngle() { return new MmCifCategoryBuilder.PdbxStructConnAngleBuilder(this); } public MmCifCategoryBuilder.PdbxUnobsOrZeroOccResiduesBuilder enterPdbxUnobsOrZeroOccResidues() { return new MmCifCategoryBuilder.PdbxUnobsOrZeroOccResiduesBuilder(this); } public MmCifCategoryBuilder.PdbxUnobsOrZeroOccAtomsBuilder enterPdbxUnobsOrZeroOccAtoms() { return new MmCifCategoryBuilder.PdbxUnobsOrZeroOccAtomsBuilder(this); } public MmCifCategoryBuilder.PdbxEntryDetailsBuilder enterPdbxEntryDetails() { return new MmCifCategoryBuilder.PdbxEntryDetailsBuilder(this); } public MmCifCategoryBuilder.PdbxStructModResidueBuilder enterPdbxStructModResidue() { return new MmCifCategoryBuilder.PdbxStructModResidueBuilder(this); } public MmCifCategoryBuilder.PdbxStructRefSeqInsertionBuilder enterPdbxStructRefSeqInsertion() { return new MmCifCategoryBuilder.PdbxStructRefSeqInsertionBuilder(this); } public MmCifCategoryBuilder.PdbxStructRefSeqDeletionBuilder enterPdbxStructRefSeqDeletion() { return new MmCifCategoryBuilder.PdbxStructRefSeqDeletionBuilder(this); } public MmCifCategoryBuilder.PdbxRemediationAtomSiteMappingBuilder enterPdbxRemediationAtomSiteMapping() { return new MmCifCategoryBuilder.PdbxRemediationAtomSiteMappingBuilder(this); } public MmCifCategoryBuilder.PdbxValidatePolymerLinkageBuilder enterPdbxValidatePolymerLinkage() { return new MmCifCategoryBuilder.PdbxValidatePolymerLinkageBuilder(this); } public MmCifCategoryBuilder.PdbxHelicalSymmetryBuilder enterPdbxHelicalSymmetry() { return new MmCifCategoryBuilder.PdbxHelicalSymmetryBuilder(this); } public MmCifCategoryBuilder.PdbxPointSymmetryBuilder enterPdbxPointSymmetry() { return new MmCifCategoryBuilder.PdbxPointSymmetryBuilder(this); } public MmCifCategoryBuilder.PdbxStructEntityInstBuilder enterPdbxStructEntityInst() { return new MmCifCategoryBuilder.PdbxStructEntityInstBuilder(this); } public MmCifCategoryBuilder.PdbxStructOperListBuilder enterPdbxStructOperList() { return new MmCifCategoryBuilder.PdbxStructOperListBuilder(this); } public MmCifCategoryBuilder.PdbxStructAssemblyBuilder enterPdbxStructAssembly() { return new MmCifCategoryBuilder.PdbxStructAssemblyBuilder(this); } public MmCifCategoryBuilder.PdbxStructAssemblyGenBuilder enterPdbxStructAssemblyGen() { return new MmCifCategoryBuilder.PdbxStructAssemblyGenBuilder(this); } public MmCifCategoryBuilder.PdbxStructAsymGenBuilder enterPdbxStructAsymGen() { return new MmCifCategoryBuilder.PdbxStructAsymGenBuilder(this); } public MmCifCategoryBuilder.PdbxStructMsymGenBuilder enterPdbxStructMsymGen() { return new MmCifCategoryBuilder.PdbxStructMsymGenBuilder(this); } public MmCifCategoryBuilder.PdbxStructLegacyOperListBuilder enterPdbxStructLegacyOperList() { return new MmCifCategoryBuilder.PdbxStructLegacyOperListBuilder(this); } public MmCifCategoryBuilder.PdbxChemCompAtomFeatureBuilder enterPdbxChemCompAtomFeature() { return new MmCifCategoryBuilder.PdbxChemCompAtomFeatureBuilder(this); } public MmCifCategoryBuilder.PdbxReferenceMoleculeFamilyBuilder enterPdbxReferenceMoleculeFamily() { return new MmCifCategoryBuilder.PdbxReferenceMoleculeFamilyBuilder(this); } public MmCifCategoryBuilder.PdbxReferenceMoleculeListBuilder enterPdbxReferenceMoleculeList() { return new MmCifCategoryBuilder.PdbxReferenceMoleculeListBuilder(this); } public MmCifCategoryBuilder.PdbxReferenceMoleculeBuilder enterPdbxReferenceMolecule() { return new MmCifCategoryBuilder.PdbxReferenceMoleculeBuilder(this); } public MmCifCategoryBuilder.PdbxReferenceEntityListBuilder enterPdbxReferenceEntityList() { return new MmCifCategoryBuilder.PdbxReferenceEntityListBuilder(this); } public MmCifCategoryBuilder.PdbxReferenceEntityNonpolyBuilder enterPdbxReferenceEntityNonpoly() { return new MmCifCategoryBuilder.PdbxReferenceEntityNonpolyBuilder(this); } public MmCifCategoryBuilder.PdbxReferenceEntityLinkBuilder enterPdbxReferenceEntityLink() { return new MmCifCategoryBuilder.PdbxReferenceEntityLinkBuilder(this); } public MmCifCategoryBuilder.PdbxReferenceEntityPolyLinkBuilder enterPdbxReferenceEntityPolyLink() { return new MmCifCategoryBuilder.PdbxReferenceEntityPolyLinkBuilder(this); } public MmCifCategoryBuilder.PdbxReferenceEntityPolyBuilder enterPdbxReferenceEntityPoly() { return new MmCifCategoryBuilder.PdbxReferenceEntityPolyBuilder(this); } public MmCifCategoryBuilder.PdbxReferenceEntityPolySeqBuilder enterPdbxReferenceEntityPolySeq() { return new MmCifCategoryBuilder.PdbxReferenceEntityPolySeqBuilder(this); } public MmCifCategoryBuilder.PdbxReferenceEntitySequenceBuilder enterPdbxReferenceEntitySequence() { return new MmCifCategoryBuilder.PdbxReferenceEntitySequenceBuilder(this); } public MmCifCategoryBuilder.PdbxReferenceEntitySrcNatBuilder enterPdbxReferenceEntitySrcNat() { return new MmCifCategoryBuilder.PdbxReferenceEntitySrcNatBuilder(this); } public MmCifCategoryBuilder.PdbxReferenceMoleculeDetailsBuilder enterPdbxReferenceMoleculeDetails() { return new MmCifCategoryBuilder.PdbxReferenceMoleculeDetailsBuilder(this); } public MmCifCategoryBuilder.PdbxReferenceMoleculeSynonymsBuilder enterPdbxReferenceMoleculeSynonyms() { return new MmCifCategoryBuilder.PdbxReferenceMoleculeSynonymsBuilder(this); } public MmCifCategoryBuilder.PdbxReferenceEntitySubcomponentsBuilder enterPdbxReferenceEntitySubcomponents() { return new MmCifCategoryBuilder.PdbxReferenceEntitySubcomponentsBuilder(this); } public MmCifCategoryBuilder.PdbxReferenceMoleculeAnnotationBuilder enterPdbxReferenceMoleculeAnnotation() { return new MmCifCategoryBuilder.PdbxReferenceMoleculeAnnotationBuilder(this); } public MmCifCategoryBuilder.PdbxReferenceMoleculeFeaturesBuilder enterPdbxReferenceMoleculeFeatures() { return new MmCifCategoryBuilder.PdbxReferenceMoleculeFeaturesBuilder(this); } public MmCifCategoryBuilder.PdbxReferenceMoleculeRelatedStructuresBuilder enterPdbxReferenceMoleculeRelatedStructures() { return new MmCifCategoryBuilder.PdbxReferenceMoleculeRelatedStructuresBuilder(this); } public MmCifCategoryBuilder.PdbxStructGroupListBuilder enterPdbxStructGroupList() { return new MmCifCategoryBuilder.PdbxStructGroupListBuilder(this); } public MmCifCategoryBuilder.PdbxStructGroupComponentsBuilder enterPdbxStructGroupComponents() { return new MmCifCategoryBuilder.PdbxStructGroupComponentsBuilder(this); } public MmCifCategoryBuilder.PdbxStructGroupComponentRangeBuilder enterPdbxStructGroupComponentRange() { return new MmCifCategoryBuilder.PdbxStructGroupComponentRangeBuilder(this); } public MmCifCategoryBuilder.PdbxPrdAuditBuilder enterPdbxPrdAudit() { return new MmCifCategoryBuilder.PdbxPrdAuditBuilder(this); } public MmCifCategoryBuilder.PdbxFamilyPrdAuditBuilder enterPdbxFamilyPrdAudit() { return new MmCifCategoryBuilder.PdbxFamilyPrdAuditBuilder(this); } public MmCifCategoryBuilder.PdbxMoleculeBuilder enterPdbxMolecule() { return new MmCifCategoryBuilder.PdbxMoleculeBuilder(this); } public MmCifCategoryBuilder.PdbxMoleculeFeaturesBuilder enterPdbxMoleculeFeatures() { return new MmCifCategoryBuilder.PdbxMoleculeFeaturesBuilder(this); } public MmCifCategoryBuilder.PdbxFamilyGroupIndexBuilder enterPdbxFamilyGroupIndex() { return new MmCifCategoryBuilder.PdbxFamilyGroupIndexBuilder(this); } public MmCifCategoryBuilder.PdbxDistantSolventAtomsBuilder enterPdbxDistantSolventAtoms() { return new MmCifCategoryBuilder.PdbxDistantSolventAtomsBuilder(this); } public MmCifCategoryBuilder.PdbxStructSpecialSymmetryBuilder enterPdbxStructSpecialSymmetry() { return new MmCifCategoryBuilder.PdbxStructSpecialSymmetryBuilder(this); } public MmCifCategoryBuilder.PdbxReferencePublicationListBuilder enterPdbxReferencePublicationList() { return new MmCifCategoryBuilder.PdbxReferencePublicationListBuilder(this); } public MmCifCategoryBuilder.PdbxNmrAssignedChemShiftListBuilder enterPdbxNmrAssignedChemShiftList() { return new MmCifCategoryBuilder.PdbxNmrAssignedChemShiftListBuilder(this); } public MmCifCategoryBuilder.PdbxNmrChemShiftExperimentBuilder enterPdbxNmrChemShiftExperiment() { return new MmCifCategoryBuilder.PdbxNmrChemShiftExperimentBuilder(this); } public MmCifCategoryBuilder.PdbxNmrChemShiftRefBuilder enterPdbxNmrChemShiftRef() { return new MmCifCategoryBuilder.PdbxNmrChemShiftRefBuilder(this); } public MmCifCategoryBuilder.PdbxNmrChemShiftReferenceBuilder enterPdbxNmrChemShiftReference() { return new MmCifCategoryBuilder.PdbxNmrChemShiftReferenceBuilder(this); } public MmCifCategoryBuilder.PdbxNmrChemShiftSoftwareBuilder enterPdbxNmrChemShiftSoftware() { return new MmCifCategoryBuilder.PdbxNmrChemShiftSoftwareBuilder(this); } public MmCifCategoryBuilder.PdbxNmrConstraintFileBuilder enterPdbxNmrConstraintFile() { return new MmCifCategoryBuilder.PdbxNmrConstraintFileBuilder(this); } public MmCifCategoryBuilder.PdbxNmrSoftwareTaskBuilder enterPdbxNmrSoftwareTask() { return new MmCifCategoryBuilder.PdbxNmrSoftwareTaskBuilder(this); } public MmCifCategoryBuilder.PdbxNmrSpectralDimBuilder enterPdbxNmrSpectralDim() { return new MmCifCategoryBuilder.PdbxNmrSpectralDimBuilder(this); } public MmCifCategoryBuilder.PdbxNmrSpectralPeakListBuilder enterPdbxNmrSpectralPeakList() { return new MmCifCategoryBuilder.PdbxNmrSpectralPeakListBuilder(this); } public MmCifCategoryBuilder.PdbxNmrSpectralPeakSoftwareBuilder enterPdbxNmrSpectralPeakSoftware() { return new MmCifCategoryBuilder.PdbxNmrSpectralPeakSoftwareBuilder(this); } public MmCifCategoryBuilder.PdbxNmrSystematicChemShiftOffsetBuilder enterPdbxNmrSystematicChemShiftOffset() { return new MmCifCategoryBuilder.PdbxNmrSystematicChemShiftOffsetBuilder(this); } public MmCifCategoryBuilder.PdbxNmrUploadBuilder enterPdbxNmrUpload() { return new MmCifCategoryBuilder.PdbxNmrUploadBuilder(this); } public MmCifCategoryBuilder.PdbxChemCompSubcomponentStructConnBuilder enterPdbxChemCompSubcomponentStructConn() { return new MmCifCategoryBuilder.PdbxChemCompSubcomponentStructConnBuilder(this); } public MmCifCategoryBuilder.PdbxChemCompSubcomponentEntityListBuilder enterPdbxChemCompSubcomponentEntityList() { return new MmCifCategoryBuilder.PdbxChemCompSubcomponentEntityListBuilder(this); } public MmCifCategoryBuilder.EntitySrcNatBuilder enterEntitySrcNat() { return new MmCifCategoryBuilder.EntitySrcNatBuilder(this); } public MmCifCategoryBuilder.EntitySrcGenBuilder enterEntitySrcGen() { return new MmCifCategoryBuilder.EntitySrcGenBuilder(this); } public MmCifCategoryBuilder.PdbxEntitySrcSynBuilder enterPdbxEntitySrcSyn() { return new MmCifCategoryBuilder.PdbxEntitySrcSynBuilder(this); } public MmCifCategoryBuilder.PdbxEntityPolyCompLinkListBuilder enterPdbxEntityPolyCompLinkList() { return new MmCifCategoryBuilder.PdbxEntityPolyCompLinkListBuilder(this); } public MmCifCategoryBuilder.PdbxLinkedEntityBuilder enterPdbxLinkedEntity() { return new MmCifCategoryBuilder.PdbxLinkedEntityBuilder(this); } public MmCifCategoryBuilder.PdbxLinkedEntityInstanceListBuilder enterPdbxLinkedEntityInstanceList() { return new MmCifCategoryBuilder.PdbxLinkedEntityInstanceListBuilder(this); } public MmCifCategoryBuilder.PdbxLinkedEntityListBuilder enterPdbxLinkedEntityList() { return new MmCifCategoryBuilder.PdbxLinkedEntityListBuilder(this); } public MmCifCategoryBuilder.PdbxLinkedEntityLinkListBuilder enterPdbxLinkedEntityLinkList() { return new MmCifCategoryBuilder.PdbxLinkedEntityLinkListBuilder(this); } public MmCifCategoryBuilder.PdbxEntityBranchDescriptorBuilder enterPdbxEntityBranchDescriptor() { return new MmCifCategoryBuilder.PdbxEntityBranchDescriptorBuilder(this); } public MmCifCategoryBuilder.PdbxReferenceLinkedEntityBuilder enterPdbxReferenceLinkedEntity() { return new MmCifCategoryBuilder.PdbxReferenceLinkedEntityBuilder(this); } public MmCifCategoryBuilder.PdbxReferenceLinkedEntityCompListBuilder enterPdbxReferenceLinkedEntityCompList() { return new MmCifCategoryBuilder.PdbxReferenceLinkedEntityCompListBuilder(this); } public MmCifCategoryBuilder.PdbxReferenceLinkedEntityCompLinkBuilder enterPdbxReferenceLinkedEntityCompLink() { return new MmCifCategoryBuilder.PdbxReferenceLinkedEntityCompLinkBuilder(this); } public MmCifCategoryBuilder.PdbxReferenceLinkedEntityLinkBuilder enterPdbxReferenceLinkedEntityLink() { return new MmCifCategoryBuilder.PdbxReferenceLinkedEntityLinkBuilder(this); } public MmCifCategoryBuilder.PdbxRelatedExpDataSetBuilder enterPdbxRelatedExpDataSet() { return new MmCifCategoryBuilder.PdbxRelatedExpDataSetBuilder(this); } public MmCifCategoryBuilder.PdbxDatabaseStatusHistoryBuilder enterPdbxDatabaseStatusHistory() { return new MmCifCategoryBuilder.PdbxDatabaseStatusHistoryBuilder(this); } public MmCifCategoryBuilder.EmAssemblyBuilder enterEmAssembly() { return new MmCifCategoryBuilder.EmAssemblyBuilder(this); } public MmCifCategoryBuilder.EmEntityAssemblyBuilder enterEmEntityAssembly() { return new MmCifCategoryBuilder.EmEntityAssemblyBuilder(this); } public MmCifCategoryBuilder.EmVirusEntityBuilder enterEmVirusEntity() { return new MmCifCategoryBuilder.EmVirusEntityBuilder(this); } public MmCifCategoryBuilder.EmSamplePreparationBuilder enterEmSamplePreparation() { return new MmCifCategoryBuilder.EmSamplePreparationBuilder(this); } public MmCifCategoryBuilder.EmSampleSupportBuilder enterEmSampleSupport() { return new MmCifCategoryBuilder.EmSampleSupportBuilder(this); } public MmCifCategoryBuilder.EmBufferBuilder enterEmBuffer() { return new MmCifCategoryBuilder.EmBufferBuilder(this); } public MmCifCategoryBuilder.EmVitrificationBuilder enterEmVitrification() { return new MmCifCategoryBuilder.EmVitrificationBuilder(this); } public MmCifCategoryBuilder.EmImagingBuilder enterEmImaging() { return new MmCifCategoryBuilder.EmImagingBuilder(this); } public MmCifCategoryBuilder.EmDetectorBuilder enterEmDetector() { return new MmCifCategoryBuilder.EmDetectorBuilder(this); } public MmCifCategoryBuilder.EmImageScansBuilder enterEmImageScans() { return new MmCifCategoryBuilder.EmImageScansBuilder(this); } public MmCifCategoryBuilder.Em2dProjectionSelectionBuilder enterEm2dProjectionSelection() { return new MmCifCategoryBuilder.Em2dProjectionSelectionBuilder(this); } public MmCifCategoryBuilder.Em3dReconstructionBuilder enterEm3dReconstruction() { return new MmCifCategoryBuilder.Em3dReconstructionBuilder(this); } public MmCifCategoryBuilder.Em3dFittingBuilder enterEm3dFitting() { return new MmCifCategoryBuilder.Em3dFittingBuilder(this); } public MmCifCategoryBuilder.Em3dFittingListBuilder enterEm3dFittingList() { return new MmCifCategoryBuilder.Em3dFittingListBuilder(this); } public MmCifCategoryBuilder.EmHelicalEntityBuilder enterEmHelicalEntity() { return new MmCifCategoryBuilder.EmHelicalEntityBuilder(this); } public MmCifCategoryBuilder.EmExperimentBuilder enterEmExperiment() { return new MmCifCategoryBuilder.EmExperimentBuilder(this); } public MmCifCategoryBuilder.EmSingleParticleEntityBuilder enterEmSingleParticleEntity() { return new MmCifCategoryBuilder.EmSingleParticleEntityBuilder(this); } public MmCifCategoryBuilder.EmAdminBuilder enterEmAdmin() { return new MmCifCategoryBuilder.EmAdminBuilder(this); } public MmCifCategoryBuilder.EmAuthorListBuilder enterEmAuthorList() { return new MmCifCategoryBuilder.EmAuthorListBuilder(this); } public MmCifCategoryBuilder.EmDbReferenceBuilder enterEmDbReference() { return new MmCifCategoryBuilder.EmDbReferenceBuilder(this); } public MmCifCategoryBuilder.EmDbReferenceAuxiliaryBuilder enterEmDbReferenceAuxiliary() { return new MmCifCategoryBuilder.EmDbReferenceAuxiliaryBuilder(this); } public MmCifCategoryBuilder.EmDepuiBuilder enterEmDepui() { return new MmCifCategoryBuilder.EmDepuiBuilder(this); } public MmCifCategoryBuilder.EmObsoleteBuilder enterEmObsolete() { return new MmCifCategoryBuilder.EmObsoleteBuilder(this); } public MmCifCategoryBuilder.EmSupersedeBuilder enterEmSupersede() { return new MmCifCategoryBuilder.EmSupersedeBuilder(this); } public MmCifCategoryBuilder.EmEntityAssemblyMolwtBuilder enterEmEntityAssemblyMolwt() { return new MmCifCategoryBuilder.EmEntityAssemblyMolwtBuilder(this); } public MmCifCategoryBuilder.EmEntityAssemblyNaturalsourceBuilder enterEmEntityAssemblyNaturalsource() { return new MmCifCategoryBuilder.EmEntityAssemblyNaturalsourceBuilder(this); } public MmCifCategoryBuilder.EmEntityAssemblySyntheticBuilder enterEmEntityAssemblySynthetic() { return new MmCifCategoryBuilder.EmEntityAssemblySyntheticBuilder(this); } public MmCifCategoryBuilder.EmEntityAssemblyRecombinantBuilder enterEmEntityAssemblyRecombinant() { return new MmCifCategoryBuilder.EmEntityAssemblyRecombinantBuilder(this); } public MmCifCategoryBuilder.EmVirusNaturalHostBuilder enterEmVirusNaturalHost() { return new MmCifCategoryBuilder.EmVirusNaturalHostBuilder(this); } public MmCifCategoryBuilder.EmVirusSyntheticBuilder enterEmVirusSynthetic() { return new MmCifCategoryBuilder.EmVirusSyntheticBuilder(this); } public MmCifCategoryBuilder.EmVirusShellBuilder enterEmVirusShell() { return new MmCifCategoryBuilder.EmVirusShellBuilder(this); } public MmCifCategoryBuilder.EmSpecimenBuilder enterEmSpecimen() { return new MmCifCategoryBuilder.EmSpecimenBuilder(this); } public MmCifCategoryBuilder.EmEmbeddingBuilder enterEmEmbedding() { return new MmCifCategoryBuilder.EmEmbeddingBuilder(this); } public MmCifCategoryBuilder.EmFiducialMarkersBuilder enterEmFiducialMarkers() { return new MmCifCategoryBuilder.EmFiducialMarkersBuilder(this); } public MmCifCategoryBuilder.EmFocusedIonBeamBuilder enterEmFocusedIonBeam() { return new MmCifCategoryBuilder.EmFocusedIonBeamBuilder(this); } public MmCifCategoryBuilder.EmGridPretreatmentBuilder enterEmGridPretreatment() { return new MmCifCategoryBuilder.EmGridPretreatmentBuilder(this); } public MmCifCategoryBuilder.EmUltramicrotomyBuilder enterEmUltramicrotomy() { return new MmCifCategoryBuilder.EmUltramicrotomyBuilder(this); } public MmCifCategoryBuilder.EmHighPressureFreezingBuilder enterEmHighPressureFreezing() { return new MmCifCategoryBuilder.EmHighPressureFreezingBuilder(this); } public MmCifCategoryBuilder.EmShadowingBuilder enterEmShadowing() { return new MmCifCategoryBuilder.EmShadowingBuilder(this); } public MmCifCategoryBuilder.EmTomographySpecimenBuilder enterEmTomographySpecimen() { return new MmCifCategoryBuilder.EmTomographySpecimenBuilder(this); } public MmCifCategoryBuilder.EmCrystalFormationBuilder enterEmCrystalFormation() { return new MmCifCategoryBuilder.EmCrystalFormationBuilder(this); } public MmCifCategoryBuilder.EmStainingBuilder enterEmStaining() { return new MmCifCategoryBuilder.EmStainingBuilder(this); } public MmCifCategoryBuilder.EmSupportFilmBuilder enterEmSupportFilm() { return new MmCifCategoryBuilder.EmSupportFilmBuilder(this); } public MmCifCategoryBuilder.EmBufferComponentBuilder enterEmBufferComponent() { return new MmCifCategoryBuilder.EmBufferComponentBuilder(this); } public MmCifCategoryBuilder.EmDiffractionBuilder enterEmDiffraction() { return new MmCifCategoryBuilder.EmDiffractionBuilder(this); } public MmCifCategoryBuilder.EmDiffractionShellBuilder enterEmDiffractionShell() { return new MmCifCategoryBuilder.EmDiffractionShellBuilder(this); } public MmCifCategoryBuilder.EmDiffractionStatsBuilder enterEmDiffractionStats() { return new MmCifCategoryBuilder.EmDiffractionStatsBuilder(this); } public MmCifCategoryBuilder.EmTomographyBuilder enterEmTomography() { return new MmCifCategoryBuilder.EmTomographyBuilder(this); } public MmCifCategoryBuilder.EmImageRecordingBuilder enterEmImageRecording() { return new MmCifCategoryBuilder.EmImageRecordingBuilder(this); } public MmCifCategoryBuilder.EmImagingOpticsBuilder enterEmImagingOptics() { return new MmCifCategoryBuilder.EmImagingOpticsBuilder(this); } public MmCifCategoryBuilder.EmFinalClassificationBuilder enterEmFinalClassification() { return new MmCifCategoryBuilder.EmFinalClassificationBuilder(this); } public MmCifCategoryBuilder.EmStartModelBuilder enterEmStartModel() { return new MmCifCategoryBuilder.EmStartModelBuilder(this); } public MmCifCategoryBuilder.EmSoftwareBuilder enterEmSoftware() { return new MmCifCategoryBuilder.EmSoftwareBuilder(this); } public MmCifCategoryBuilder.EmEulerAngleAssignmentBuilder enterEmEulerAngleAssignment() { return new MmCifCategoryBuilder.EmEulerAngleAssignmentBuilder(this); } public MmCifCategoryBuilder.EmCtfCorrectionBuilder enterEmCtfCorrection() { return new MmCifCategoryBuilder.EmCtfCorrectionBuilder(this); } public MmCifCategoryBuilder.EmVolumeSelectionBuilder enterEmVolumeSelection() { return new MmCifCategoryBuilder.EmVolumeSelectionBuilder(this); } public MmCifCategoryBuilder.Em3dCrystalEntityBuilder enterEm3dCrystalEntity() { return new MmCifCategoryBuilder.Em3dCrystalEntityBuilder(this); } public MmCifCategoryBuilder.Em2dCrystalEntityBuilder enterEm2dCrystalEntity() { return new MmCifCategoryBuilder.Em2dCrystalEntityBuilder(this); } public MmCifCategoryBuilder.EmImageProcessingBuilder enterEmImageProcessing() { return new MmCifCategoryBuilder.EmImageProcessingBuilder(this); } public MmCifCategoryBuilder.EmParticleSelectionBuilder enterEmParticleSelection() { return new MmCifCategoryBuilder.EmParticleSelectionBuilder(this); } public MmCifCategoryBuilder.EmMapBuilder enterEmMap() { return new MmCifCategoryBuilder.EmMapBuilder(this); } public MmCifCategoryBuilder.EmFscCurveBuilder enterEmFscCurve() { return new MmCifCategoryBuilder.EmFscCurveBuilder(this); } public MmCifCategoryBuilder.EmInterpretFigureBuilder enterEmInterpretFigure() { return new MmCifCategoryBuilder.EmInterpretFigureBuilder(this); } public MmCifCategoryBuilder.EmLayerLinesBuilder enterEmLayerLines() { return new MmCifCategoryBuilder.EmLayerLinesBuilder(this); } public MmCifCategoryBuilder.EmStructureFactorsBuilder enterEmStructureFactors() { return new MmCifCategoryBuilder.EmStructureFactorsBuilder(this); } public MmCifCategoryBuilder.EmDepositorInfoBuilder enterEmDepositorInfo() { return new MmCifCategoryBuilder.EmDepositorInfoBuilder(this); } public MmCifCategoryBuilder.EmMapDepositorInfoBuilder enterEmMapDepositorInfo() { return new MmCifCategoryBuilder.EmMapDepositorInfoBuilder(this); } public MmCifCategoryBuilder.EmMaskDepositorInfoBuilder enterEmMaskDepositorInfo() { return new MmCifCategoryBuilder.EmMaskDepositorInfoBuilder(this); } public MmCifCategoryBuilder.EmFigureDepositorInfoBuilder enterEmFigureDepositorInfo() { return new MmCifCategoryBuilder.EmFigureDepositorInfoBuilder(this); } public MmCifCategoryBuilder.EmLayerLinesDepositorInfoBuilder enterEmLayerLinesDepositorInfo() { return new MmCifCategoryBuilder.EmLayerLinesDepositorInfoBuilder(this); } public MmCifCategoryBuilder.EmMotionCorrectionBuilder enterEmMotionCorrection() { return new MmCifCategoryBuilder.EmMotionCorrectionBuilder(this); } public MmCifCategoryBuilder.EmStructureFactorsDepositorInfoBuilder enterEmStructureFactorsDepositorInfo() { return new MmCifCategoryBuilder.EmStructureFactorsDepositorInfoBuilder(this); } public MmCifCategoryBuilder.PdbxSeqMapDepositorInfoBuilder enterPdbxSeqMapDepositorInfo() { return new MmCifCategoryBuilder.PdbxSeqMapDepositorInfoBuilder(this); } public MmCifCategoryBuilder.PdbxChemCompDepositorInfoBuilder enterPdbxChemCompDepositorInfo() { return new MmCifCategoryBuilder.PdbxChemCompDepositorInfoBuilder(this); } public MmCifCategoryBuilder.PdbxStructRefSeqDepositorInfoBuilder enterPdbxStructRefSeqDepositorInfo() { return new MmCifCategoryBuilder.PdbxStructRefSeqDepositorInfoBuilder(this); } public MmCifCategoryBuilder.PdbxStructRefSeqDifDepositorInfoBuilder enterPdbxStructRefSeqDifDepositorInfo() { return new MmCifCategoryBuilder.PdbxStructRefSeqDifDepositorInfoBuilder(this); } public MmCifCategoryBuilder.PdbxStructAssemblyPropDepositorInfoBuilder enterPdbxStructAssemblyPropDepositorInfo() { return new MmCifCategoryBuilder.PdbxStructAssemblyPropDepositorInfoBuilder(this); } public MmCifCategoryBuilder.PdbxStructAssemblyDepositorInfoBuilder enterPdbxStructAssemblyDepositorInfo() { return new MmCifCategoryBuilder.PdbxStructAssemblyDepositorInfoBuilder(this); } public MmCifCategoryBuilder.PdbxStructAssemblyGenDepositorInfoBuilder enterPdbxStructAssemblyGenDepositorInfo() { return new MmCifCategoryBuilder.PdbxStructAssemblyGenDepositorInfoBuilder(this); } public MmCifCategoryBuilder.PdbxStructOperListDepositorInfoBuilder enterPdbxStructOperListDepositorInfo() { return new MmCifCategoryBuilder.PdbxStructOperListDepositorInfoBuilder(this); } public MmCifCategoryBuilder.PdbxPointSymmetryDepositorInfoBuilder enterPdbxPointSymmetryDepositorInfo() { return new MmCifCategoryBuilder.PdbxPointSymmetryDepositorInfoBuilder(this); } public MmCifCategoryBuilder.PdbxHelicalSymmetryDepositorInfoBuilder enterPdbxHelicalSymmetryDepositorInfo() { return new MmCifCategoryBuilder.PdbxHelicalSymmetryDepositorInfoBuilder(this); } public MmCifCategoryBuilder.PdbxStructAssemblyAuthEvidenceDepositorInfoBuilder enterPdbxStructAssemblyAuthEvidenceDepositorInfo() { return new MmCifCategoryBuilder.PdbxStructAssemblyAuthEvidenceDepositorInfoBuilder(this); } public MmCifCategoryBuilder.PdbxSolventAtomSiteMappingBuilder enterPdbxSolventAtomSiteMapping() { return new MmCifCategoryBuilder.PdbxSolventAtomSiteMappingBuilder(this); } public MmCifCategoryBuilder.PdbxMoleculeFeaturesDepositorInfoBuilder enterPdbxMoleculeFeaturesDepositorInfo() { return new MmCifCategoryBuilder.PdbxMoleculeFeaturesDepositorInfoBuilder(this); } public MmCifCategoryBuilder.PdbxChemCompInstanceDepositorInfoBuilder enterPdbxChemCompInstanceDepositorInfo() { return new MmCifCategoryBuilder.PdbxChemCompInstanceDepositorInfoBuilder(this); } public MmCifCategoryBuilder.PdbxDepuiStatusFlagsBuilder enterPdbxDepuiStatusFlags() { return new MmCifCategoryBuilder.PdbxDepuiStatusFlagsBuilder(this); } public MmCifCategoryBuilder.PdbxDepuiUploadBuilder enterPdbxDepuiUpload() { return new MmCifCategoryBuilder.PdbxDepuiUploadBuilder(this); } public MmCifCategoryBuilder.PdbxDepuiValidationStatusFlagsBuilder enterPdbxDepuiValidationStatusFlags() { return new MmCifCategoryBuilder.PdbxDepuiValidationStatusFlagsBuilder(this); } public MmCifCategoryBuilder.PdbxChemCompUploadDepositorInfoBuilder enterPdbxChemCompUploadDepositorInfo() { return new MmCifCategoryBuilder.PdbxChemCompUploadDepositorInfoBuilder(this); } public MmCifCategoryBuilder.PdbxDepuiEntityStatusFlagsBuilder enterPdbxDepuiEntityStatusFlags() { return new MmCifCategoryBuilder.PdbxDepuiEntityStatusFlagsBuilder(this); } public MmCifCategoryBuilder.PdbxDepuiEntityFeaturesBuilder enterPdbxDepuiEntityFeatures() { return new MmCifCategoryBuilder.PdbxDepuiEntityFeaturesBuilder(this); } public MmCifCategoryBuilder.PdbxDepositionMessageInfoBuilder enterPdbxDepositionMessageInfo() { return new MmCifCategoryBuilder.PdbxDepositionMessageInfoBuilder(this); } public MmCifCategoryBuilder.PdbxDepositionMessageFileReferenceBuilder enterPdbxDepositionMessageFileReference() { return new MmCifCategoryBuilder.PdbxDepositionMessageFileReferenceBuilder(this); } public MmCifCategoryBuilder.PdbxDepuiEntryDetailsBuilder enterPdbxDepuiEntryDetails() { return new MmCifCategoryBuilder.PdbxDepuiEntryDetailsBuilder(this); } public MmCifCategoryBuilder.PdbxDataProcessingStatusBuilder enterPdbxDataProcessingStatus() { return new MmCifCategoryBuilder.PdbxDataProcessingStatusBuilder(this); } public MmCifCategoryBuilder.PdbxEntityInstanceFeatureBuilder enterPdbxEntityInstanceFeature() { return new MmCifCategoryBuilder.PdbxEntityInstanceFeatureBuilder(this); } public MmCifCategoryBuilder.PdbxEntitySrcGenDepositorInfoBuilder enterPdbxEntitySrcGenDepositorInfo() { return new MmCifCategoryBuilder.PdbxEntitySrcGenDepositorInfoBuilder(this); } public MmCifCategoryBuilder.PdbxChemCompModelBuilder enterPdbxChemCompModel() { return new MmCifCategoryBuilder.PdbxChemCompModelBuilder(this); } public MmCifCategoryBuilder.PdbxChemCompModelAtomBuilder enterPdbxChemCompModelAtom() { return new MmCifCategoryBuilder.PdbxChemCompModelAtomBuilder(this); } public MmCifCategoryBuilder.PdbxChemCompModelBondBuilder enterPdbxChemCompModelBond() { return new MmCifCategoryBuilder.PdbxChemCompModelBondBuilder(this); } public MmCifCategoryBuilder.PdbxChemCompModelFeatureBuilder enterPdbxChemCompModelFeature() { return new MmCifCategoryBuilder.PdbxChemCompModelFeatureBuilder(this); } public MmCifCategoryBuilder.PdbxChemCompModelDescriptorBuilder enterPdbxChemCompModelDescriptor() { return new MmCifCategoryBuilder.PdbxChemCompModelDescriptorBuilder(this); } public MmCifCategoryBuilder.PdbxChemCompModelAuditBuilder enterPdbxChemCompModelAudit() { return new MmCifCategoryBuilder.PdbxChemCompModelAuditBuilder(this); } public MmCifCategoryBuilder.PdbxChemCompModelReferenceBuilder enterPdbxChemCompModelReference() { return new MmCifCategoryBuilder.PdbxChemCompModelReferenceBuilder(this); } public MmCifCategoryBuilder.PdbxViewCategoryGroupBuilder enterPdbxViewCategoryGroup() { return new MmCifCategoryBuilder.PdbxViewCategoryGroupBuilder(this); } public MmCifCategoryBuilder.PdbxViewCategoryBuilder enterPdbxViewCategory() { return new MmCifCategoryBuilder.PdbxViewCategoryBuilder(this); } public MmCifCategoryBuilder.PdbxViewItemBuilder enterPdbxViewItem() { return new MmCifCategoryBuilder.PdbxViewItemBuilder(this); } public MmCifCategoryBuilder.PdbxCoordBuilder enterPdbxCoord() { return new MmCifCategoryBuilder.PdbxCoordBuilder(this); } public MmCifCategoryBuilder.PdbxConnectBuilder enterPdbxConnect() { return new MmCifCategoryBuilder.PdbxConnectBuilder(this); } public MmCifCategoryBuilder.PdbxConnectTypeBuilder enterPdbxConnectType() { return new MmCifCategoryBuilder.PdbxConnectTypeBuilder(this); } public MmCifCategoryBuilder.PdbxConnectModificationBuilder enterPdbxConnectModification() { return new MmCifCategoryBuilder.PdbxConnectModificationBuilder(this); } public MmCifCategoryBuilder.PdbxConnectAtomBuilder enterPdbxConnectAtom() { return new MmCifCategoryBuilder.PdbxConnectAtomBuilder(this); } public MmCifCategoryBuilder.PdbxDatabasePDBMasterBuilder enterPdbxDatabasePDBMaster() { return new MmCifCategoryBuilder.PdbxDatabasePDBMasterBuilder(this); } public MmCifCategoryBuilder.PdbxDatabasePdbOmitBuilder enterPdbxDatabasePdbOmit() { return new MmCifCategoryBuilder.PdbxDatabasePdbOmitBuilder(this); } public MmCifCategoryBuilder.PdbxDbrefBuilder enterPdbxDbref() { return new MmCifCategoryBuilder.PdbxDbrefBuilder(this); } public MmCifCategoryBuilder.PdbxDrugInfoBuilder enterPdbxDrugInfo() { return new MmCifCategoryBuilder.PdbxDrugInfoBuilder(this); } public MmCifCategoryBuilder.PdbxInhibitorInfoBuilder enterPdbxInhibitorInfo() { return new MmCifCategoryBuilder.PdbxInhibitorInfoBuilder(this); } public MmCifCategoryBuilder.PdbxIonInfoBuilder enterPdbxIonInfo() { return new MmCifCategoryBuilder.PdbxIonInfoBuilder(this); } public MmCifCategoryBuilder.PdbxHybridBuilder enterPdbxHybrid() { return new MmCifCategoryBuilder.PdbxHybridBuilder(this); } public MmCifCategoryBuilder.PdbxNaStrandInfoBuilder enterPdbxNaStrandInfo() { return new MmCifCategoryBuilder.PdbxNaStrandInfoBuilder(this); } public MmCifCategoryBuilder.PdbxNonstandardListBuilder enterPdbxNonstandardList() { return new MmCifCategoryBuilder.PdbxNonstandardListBuilder(this); } public MmCifCategoryBuilder.PdbxPdbCompndBuilder enterPdbxPdbCompnd() { return new MmCifCategoryBuilder.PdbxPdbCompndBuilder(this); } public MmCifCategoryBuilder.PdbxPdbSourceBuilder enterPdbxPdbSource() { return new MmCifCategoryBuilder.PdbxPdbSourceBuilder(this); } public MmCifCategoryBuilder.PdbxProteinInfoBuilder enterPdbxProteinInfo() { return new MmCifCategoryBuilder.PdbxProteinInfoBuilder(this); } public MmCifCategoryBuilder.PdbxSolventInfoBuilder enterPdbxSolventInfo() { return new MmCifCategoryBuilder.PdbxSolventInfoBuilder(this); } public MmCifCategoryBuilder.PdbxSourceBuilder enterPdbxSource() { return new MmCifCategoryBuilder.PdbxSourceBuilder(this); } public MmCifCategoryBuilder.PdbxStructBiolFuncBuilder enterPdbxStructBiolFunc() { return new MmCifCategoryBuilder.PdbxStructBiolFuncBuilder(this); } public MmCifCategoryBuilder.PdbxStructPackGenBuilder enterPdbxStructPackGen() { return new MmCifCategoryBuilder.PdbxStructPackGenBuilder(this); } public MmCifCategoryBuilder.PdbxTrnaInfoBuilder enterPdbxTrnaInfo() { return new MmCifCategoryBuilder.PdbxTrnaInfoBuilder(this); } public MmCifCategoryBuilder.PdbxUnpairBuilder enterPdbxUnpair() { return new MmCifCategoryBuilder.PdbxUnpairBuilder(this); } public MmCifCategoryBuilder.PdbxRefineLsRestrNcsBuilder enterPdbxRefineLsRestrNcs() { return new MmCifCategoryBuilder.PdbxRefineLsRestrNcsBuilder(this); } public MmCifCategoryBuilder.PdbxStructNcsVirusGenBuilder enterPdbxStructNcsVirusGen() { return new MmCifCategoryBuilder.PdbxStructNcsVirusGenBuilder(this); } public MmCifCategoryBuilder.PdbxSequenceAnnotationBuilder enterPdbxSequenceAnnotation() { return new MmCifCategoryBuilder.PdbxSequenceAnnotationBuilder(this); } public MmCifCategoryBuilder.PdbxPostProcessDetailsBuilder enterPdbxPostProcessDetails() { return new MmCifCategoryBuilder.PdbxPostProcessDetailsBuilder(this); } public MmCifCategoryBuilder.PdbxPostProcessStatusBuilder enterPdbxPostProcessStatus() { return new MmCifCategoryBuilder.PdbxPostProcessStatusBuilder(this); } public MmCifCategoryBuilder.PdbxStructLinkBuilder enterPdbxStructLink() { return new MmCifCategoryBuilder.PdbxStructLinkBuilder(this); } public MmCifCategoryBuilder.PdbxMissingResidueListBuilder enterPdbxMissingResidueList() { return new MmCifCategoryBuilder.PdbxMissingResidueListBuilder(this); } public MmCifCategoryBuilder.PdbxDataProcessingCellBuilder enterPdbxDataProcessingCell() { return new MmCifCategoryBuilder.PdbxDataProcessingCellBuilder(this); } public MmCifCategoryBuilder.PdbxDataProcessingReflnsBuilder enterPdbxDataProcessingReflns() { return new MmCifCategoryBuilder.PdbxDataProcessingReflnsBuilder(this); } public MmCifCategoryBuilder.PdbxDataProcessingDetectorBuilder enterPdbxDataProcessingDetector() { return new MmCifCategoryBuilder.PdbxDataProcessingDetectorBuilder(this); } public MmCifCategoryBuilder.PdbxChemCompNonstandardBuilder enterPdbxChemCompNonstandard() { return new MmCifCategoryBuilder.PdbxChemCompNonstandardBuilder(this); } public MmCifCategoryBuilder.PdbxEntityPolyProteinClassBuilder enterPdbxEntityPolyProteinClass() { return new MmCifCategoryBuilder.PdbxEntityPolyProteinClassBuilder(this); } public MmCifCategoryBuilder.PdbxEntityNameTaxonomyTreeBuilder enterPdbxEntityNameTaxonomyTree() { return new MmCifCategoryBuilder.PdbxEntityNameTaxonomyTreeBuilder(this); } public MmCifCategoryBuilder.PdbxEntityNameTaxonomyBuilder enterPdbxEntityNameTaxonomy() { return new MmCifCategoryBuilder.PdbxEntityNameTaxonomyBuilder(this); } public MmCifCategoryBuilder.PdbxEntityNameInstanceBuilder enterPdbxEntityNameInstance() { return new MmCifCategoryBuilder.PdbxEntityNameInstanceBuilder(this); } public MmCifCategoryBuilder.PdbxTableinfoBuilder enterPdbxTableinfo() { return new MmCifCategoryBuilder.PdbxTableinfoBuilder(this); } public MmCifCategoryBuilder.PdbxColumninfoBuilder enterPdbxColumninfo() { return new MmCifCategoryBuilder.PdbxColumninfoBuilder(this); } public MmCifCategoryBuilder.PdbxValAngleBuilder enterPdbxValAngle() { return new MmCifCategoryBuilder.PdbxValAngleBuilder(this); } public MmCifCategoryBuilder.PdbxValBondBuilder enterPdbxValBond() { return new MmCifCategoryBuilder.PdbxValBondBuilder(this); } public MmCifCategoryBuilder.PdbxValContactBuilder enterPdbxValContact() { return new MmCifCategoryBuilder.PdbxValContactBuilder(this); } public MmCifCategoryBuilder.PdbxValSymContactBuilder enterPdbxValSymContact() { return new MmCifCategoryBuilder.PdbxValSymContactBuilder(this); } public MmCifCategoryBuilder.PdbxRmchOutlierBuilder enterPdbxRmchOutlier() { return new MmCifCategoryBuilder.PdbxRmchOutlierBuilder(this); } public MmCifCategoryBuilder.PdbxMissingAtomPolyBuilder enterPdbxMissingAtomPoly() { return new MmCifCategoryBuilder.PdbxMissingAtomPolyBuilder(this); } public MmCifCategoryBuilder.PdbxMissingAtomNonpolyBuilder enterPdbxMissingAtomNonpoly() { return new MmCifCategoryBuilder.PdbxMissingAtomNonpolyBuilder(this); } public MmCifCategoryBuilder.PdbxValChiralBuilder enterPdbxValChiral() { return new MmCifCategoryBuilder.PdbxValChiralBuilder(this); } public MmCifCategoryBuilder.PdbxAtlasBuilder enterPdbxAtlas() { return new MmCifCategoryBuilder.PdbxAtlasBuilder(this); } public MmCifCategoryBuilder.PdbxSummaryFlagsBuilder enterPdbxSummaryFlags() { return new MmCifCategoryBuilder.PdbxSummaryFlagsBuilder(this); } public MmCifCategoryBuilder.PdbxEntityFuncBindModeBuilder enterPdbxEntityFuncBindMode() { return new MmCifCategoryBuilder.PdbxEntityFuncBindModeBuilder(this); } public MmCifCategoryBuilder.PdbxEntityFuncEnzymeBuilder enterPdbxEntityFuncEnzyme() { return new MmCifCategoryBuilder.PdbxEntityFuncEnzymeBuilder(this); } public MmCifCategoryBuilder.PdbxEntityFuncRegulatoryBuilder enterPdbxEntityFuncRegulatory() { return new MmCifCategoryBuilder.PdbxEntityFuncRegulatoryBuilder(this); } public MmCifCategoryBuilder.PdbxEntityFuncStructuralBuilder enterPdbxEntityFuncStructural() { return new MmCifCategoryBuilder.PdbxEntityFuncStructuralBuilder(this); } public MmCifCategoryBuilder.PdbxEntityFuncOtherBuilder enterPdbxEntityFuncOther() { return new MmCifCategoryBuilder.PdbxEntityFuncOtherBuilder(this); } public MmCifCategoryBuilder.PdbxEntityPolyDomainBuilder enterPdbxEntityPolyDomain() { return new MmCifCategoryBuilder.PdbxEntityPolyDomainBuilder(this); } public MmCifCategoryBuilder.PdbxNaStructKeywdsBuilder enterPdbxNaStructKeywds() { return new MmCifCategoryBuilder.PdbxNaStructKeywdsBuilder(this); } public MmCifCategoryBuilder.PdbxEntityPolyNaTypeBuilder enterPdbxEntityPolyNaType() { return new MmCifCategoryBuilder.PdbxEntityPolyNaTypeBuilder(this); } public MmCifCategoryBuilder.PdbxEntityPolyNaNonstandardBuilder enterPdbxEntityPolyNaNonstandard() { return new MmCifCategoryBuilder.PdbxEntityPolyNaNonstandardBuilder(this); } public MmCifCategoryBuilder.PdbxVirtualAngleBuilder enterPdbxVirtualAngle() { return new MmCifCategoryBuilder.PdbxVirtualAngleBuilder(this); } public MmCifCategoryBuilder.PdbxVirtualBondBuilder enterPdbxVirtualBond() { return new MmCifCategoryBuilder.PdbxVirtualBondBuilder(this); } public MmCifCategoryBuilder.PdbxVirtualTorsionBuilder enterPdbxVirtualTorsion() { return new MmCifCategoryBuilder.PdbxVirtualTorsionBuilder(this); } public MmCifCategoryBuilder.PdbxSequencePatternBuilder enterPdbxSequencePattern() { return new MmCifCategoryBuilder.PdbxSequencePatternBuilder(this); } public MmCifCategoryBuilder.PdbxStereochemistryBuilder enterPdbxStereochemistry() { return new MmCifCategoryBuilder.PdbxStereochemistryBuilder(this); } public MmCifCategoryBuilder.PdbxRmsDevsCovalentBuilder enterPdbxRmsDevsCovalent() { return new MmCifCategoryBuilder.PdbxRmsDevsCovalentBuilder(this); } public MmCifCategoryBuilder.PdbxRmsDevsCovByMonomerBuilder enterPdbxRmsDevsCovByMonomer() { return new MmCifCategoryBuilder.PdbxRmsDevsCovByMonomerBuilder(this); } public MmCifCategoryBuilder.PdbxSugarPhosphateGeometryBuilder enterPdbxSugarPhosphateGeometry() { return new MmCifCategoryBuilder.PdbxSugarPhosphateGeometryBuilder(this); } public MmCifCategoryBuilder.PdbxNmrComputingBuilder enterPdbxNmrComputing() { return new MmCifCategoryBuilder.PdbxNmrComputingBuilder(this); } public MmCifCategoryBuilder.PdbxAuditConformExtensionBuilder enterPdbxAuditConformExtension() { return new MmCifCategoryBuilder.PdbxAuditConformExtensionBuilder(this); } public MmCifCategoryBuilder.PdbxDccMapmanBuilder enterPdbxDccMapman() { return new MmCifCategoryBuilder.PdbxDccMapmanBuilder(this); } public MmCifCategoryBuilder.PdbxDccRsccMapmanBuilder enterPdbxDccRsccMapman() { return new MmCifCategoryBuilder.PdbxDccRsccMapmanBuilder(this); } public MmCifCategoryBuilder.PdbxDccRsccMapmanOverallBuilder enterPdbxDccRsccMapmanOverall() { return new MmCifCategoryBuilder.PdbxDccRsccMapmanOverallBuilder(this); } public MmCifCategoryBuilder.PdbxDccDensityBuilder enterPdbxDccDensity() { return new MmCifCategoryBuilder.PdbxDccDensityBuilder(this); } public MmCifCategoryBuilder.PdbxDccGeometryBuilder enterPdbxDccGeometry() { return new MmCifCategoryBuilder.PdbxDccGeometryBuilder(this); } public MmCifCategoryBuilder.PdbxDccDensityCorrBuilder enterPdbxDccDensityCorr() { return new MmCifCategoryBuilder.PdbxDccDensityCorrBuilder(this); } public MmCifCategoryBuilder.PdbxDccMapBuilder enterPdbxDccMap() { return new MmCifCategoryBuilder.PdbxDccMapBuilder(this); } public MmCifCategoryBuilder.PdbxDepositGroupBuilder enterPdbxDepositGroup() { return new MmCifCategoryBuilder.PdbxDepositGroupBuilder(this); } public MmCifCategoryBuilder.PdbxDepositGroupIndexBuilder enterPdbxDepositGroupIndex() { return new MmCifCategoryBuilder.PdbxDepositGroupIndexBuilder(this); } public MmCifCategoryBuilder.PdbxStructAssemblyAuthEvidenceBuilder enterPdbxStructAssemblyAuthEvidence() { return new MmCifCategoryBuilder.PdbxStructAssemblyAuthEvidenceBuilder(this); } public MmCifCategoryBuilder.PdbxStructAssemblyAuthClassificationBuilder enterPdbxStructAssemblyAuthClassification() { return new MmCifCategoryBuilder.PdbxStructAssemblyAuthClassificationBuilder(this); } public MmCifCategoryBuilder.PdbxCrystalAlignmentBuilder enterPdbxCrystalAlignment() { return new MmCifCategoryBuilder.PdbxCrystalAlignmentBuilder(this); } public MmCifCategoryBuilder.PdbxAuditRevisionHistoryBuilder enterPdbxAuditRevisionHistory() { return new MmCifCategoryBuilder.PdbxAuditRevisionHistoryBuilder(this); } public MmCifCategoryBuilder.PdbxAuditRevisionGroupBuilder enterPdbxAuditRevisionGroup() { return new MmCifCategoryBuilder.PdbxAuditRevisionGroupBuilder(this); } public MmCifCategoryBuilder.PdbxAuditRevisionCategoryBuilder enterPdbxAuditRevisionCategory() { return new MmCifCategoryBuilder.PdbxAuditRevisionCategoryBuilder(this); } public MmCifCategoryBuilder.PdbxAuditRevisionDetailsBuilder enterPdbxAuditRevisionDetails() { return new MmCifCategoryBuilder.PdbxAuditRevisionDetailsBuilder(this); } public MmCifCategoryBuilder.PdbxAuditRevisionItemBuilder enterPdbxAuditRevisionItem() { return new MmCifCategoryBuilder.PdbxAuditRevisionItemBuilder(this); } public MmCifCategoryBuilder.PdbxSupportingExpDataSetBuilder enterPdbxSupportingExpDataSet() { return new MmCifCategoryBuilder.PdbxSupportingExpDataSetBuilder(this); } public MmCifCategoryBuilder.PdbxDatabaseDoiBuilder enterPdbxDatabaseDoi() { return new MmCifCategoryBuilder.PdbxDatabaseDoiBuilder(this); } public MmCifCategoryBuilder.PdbxAuditConformBuilder enterPdbxAuditConform() { return new MmCifCategoryBuilder.PdbxAuditConformBuilder(this); } public MmCifCategoryBuilder.PdbxSerialCrystallographyMeasurementBuilder enterPdbxSerialCrystallographyMeasurement() { return new MmCifCategoryBuilder.PdbxSerialCrystallographyMeasurementBuilder(this); } public MmCifCategoryBuilder.PdbxSerialCrystallographySampleDeliveryBuilder enterPdbxSerialCrystallographySampleDelivery() { return new MmCifCategoryBuilder.PdbxSerialCrystallographySampleDeliveryBuilder(this); } public MmCifCategoryBuilder.PdbxSerialCrystallographySampleDeliveryInjectionBuilder enterPdbxSerialCrystallographySampleDeliveryInjection() { return new MmCifCategoryBuilder.PdbxSerialCrystallographySampleDeliveryInjectionBuilder(this); } public MmCifCategoryBuilder.PdbxSerialCrystallographySampleDeliveryFixedTargetBuilder enterPdbxSerialCrystallographySampleDeliveryFixedTarget() { return new MmCifCategoryBuilder.PdbxSerialCrystallographySampleDeliveryFixedTargetBuilder(this); } public MmCifCategoryBuilder.PdbxSerialCrystallographyDataReductionBuilder enterPdbxSerialCrystallographyDataReduction() { return new MmCifCategoryBuilder.PdbxSerialCrystallographyDataReductionBuilder(this); } public MmCifCategoryBuilder.PdbxAuditSupportBuilder enterPdbxAuditSupport() { return new MmCifCategoryBuilder.PdbxAuditSupportBuilder(this); } public MmCifCategoryBuilder.PdbxEntityBranchListBuilder enterPdbxEntityBranchList() { return new MmCifCategoryBuilder.PdbxEntityBranchListBuilder(this); } public MmCifCategoryBuilder.PdbxEntityBranchLinkBuilder enterPdbxEntityBranchLink() { return new MmCifCategoryBuilder.PdbxEntityBranchLinkBuilder(this); } public MmCifCategoryBuilder.PdbxEntityBranchBuilder enterPdbxEntityBranch() { return new MmCifCategoryBuilder.PdbxEntityBranchBuilder(this); } public MmCifCategoryBuilder.PdbxBranchSchemeBuilder enterPdbxBranchScheme() { return new MmCifCategoryBuilder.PdbxBranchSchemeBuilder(this); } public MmCifCategoryBuilder.PdbxChemCompRelatedBuilder enterPdbxChemCompRelated() { return new MmCifCategoryBuilder.PdbxChemCompRelatedBuilder(this); } public MmCifCategoryBuilder.PdbxChemCompAtomRelatedBuilder enterPdbxChemCompAtomRelated() { return new MmCifCategoryBuilder.PdbxChemCompAtomRelatedBuilder(this); } public MmCifCategoryBuilder.PdbxReflnSignalBinningBuilder enterPdbxReflnSignalBinning() { return new MmCifCategoryBuilder.PdbxReflnSignalBinningBuilder(this); } public MmCifCategoryBuilder.PdbxSiftsXrefDbBuilder enterPdbxSiftsXrefDb() { return new MmCifCategoryBuilder.PdbxSiftsXrefDbBuilder(this); } public MmCifCategoryBuilder.PdbxSiftsXrefDbSegmentsBuilder enterPdbxSiftsXrefDbSegments() { return new MmCifCategoryBuilder.PdbxSiftsXrefDbSegmentsBuilder(this); } public MmCifCategoryBuilder.PdbxSiftsUnpSegmentsBuilder enterPdbxSiftsUnpSegments() { return new MmCifCategoryBuilder.PdbxSiftsUnpSegmentsBuilder(this); } public MmCifCategoryBuilder.PdbxDataUsageBuilder enterPdbxDataUsage() { return new MmCifCategoryBuilder.PdbxDataUsageBuilder(this); } public MmCifCategoryBuilder.PdbxEntityRemappingBuilder enterPdbxEntityRemapping() { return new MmCifCategoryBuilder.PdbxEntityRemappingBuilder(this); } public MmCifCategoryBuilder.PdbxChainRemappingBuilder enterPdbxChainRemapping() { return new MmCifCategoryBuilder.PdbxChainRemappingBuilder(this); } public MmCifCategoryBuilder.PdbxInitialRefinementModelBuilder enterPdbxInitialRefinementModel() { return new MmCifCategoryBuilder.PdbxInitialRefinementModelBuilder(this); } public MmCifCategoryBuilder.PdbxInvestigationBuilder enterPdbxInvestigation() { return new MmCifCategoryBuilder.PdbxInvestigationBuilder(this); } public MmCifCategoryBuilder.PdbxChemCompPcmBuilder enterPdbxChemCompPcm() { return new MmCifCategoryBuilder.PdbxChemCompPcmBuilder(this); } public MmCifCategoryBuilder.PdbxModificationFeatureBuilder enterPdbxModificationFeature() { return new MmCifCategoryBuilder.PdbxModificationFeatureBuilder(this); } public MmCifCategoryBuilder.PdbxDiffrnBatchBuilder enterPdbxDiffrnBatch() { return new MmCifCategoryBuilder.PdbxDiffrnBatchBuilder(this); } public MmCifCategoryBuilder.PdbxDiffrnCellBuilder enterPdbxDiffrnCell() { return new MmCifCategoryBuilder.PdbxDiffrnCellBuilder(this); } public MmCifCategoryBuilder.PdbxDiffrnOrientationBuilder enterPdbxDiffrnOrientation() { return new MmCifCategoryBuilder.PdbxDiffrnOrientationBuilder(this); } public MmCifCategoryBuilder.PdbxDiffrnBatchScanBuilder enterPdbxDiffrnBatchScan() { return new MmCifCategoryBuilder.PdbxDiffrnBatchScanBuilder(this); } public MmCifCategoryBuilder.PdbxDiffrnDetectorPanelMappingBuilder enterPdbxDiffrnDetectorPanelMapping() { return new MmCifCategoryBuilder.PdbxDiffrnDetectorPanelMappingBuilder(this); } public MmCifCategoryBuilder.DiffrnScanBuilder enterDiffrnScan() { return new MmCifCategoryBuilder.DiffrnScanBuilder(this); } public MmCifCategoryBuilder.DiffrnScanAxisBuilder enterDiffrnScanAxis() { return new MmCifCategoryBuilder.DiffrnScanAxisBuilder(this); } public MmCifCategoryBuilder.DiffrnScanCollectionBuilder enterDiffrnScanCollection() { return new MmCifCategoryBuilder.DiffrnScanCollectionBuilder(this); } public MmCifCategoryBuilder.DiffrnScanFrameBuilder enterDiffrnScanFrame() { return new MmCifCategoryBuilder.DiffrnScanFrameBuilder(this); } public MmCifCategoryBuilder.DiffrnScanFrameAxisBuilder enterDiffrnScanFrameAxis() { return new MmCifCategoryBuilder.DiffrnScanFrameAxisBuilder(this); } public MmCifCategoryBuilder.ArrayIntensitiesBuilder enterArrayIntensities() { return new MmCifCategoryBuilder.ArrayIntensitiesBuilder(this); } public MmCifCategoryBuilder.ArrayStructureBuilder enterArrayStructure() { return new MmCifCategoryBuilder.ArrayStructureBuilder(this); } public MmCifCategoryBuilder.ArrayDataBuilder enterArrayData() { return new MmCifCategoryBuilder.ArrayDataBuilder(this); } public MmCifCategoryBuilder.ArrayStructureListBuilder enterArrayStructureList() { return new MmCifCategoryBuilder.ArrayStructureListBuilder(this); } public MmCifCategoryBuilder.ArrayStructureListAxisBuilder enterArrayStructureListAxis() { return new MmCifCategoryBuilder.ArrayStructureListAxisBuilder(this); } public MmCifCategoryBuilder.ArrayStructureListSectionBuilder enterArrayStructureListSection() { return new MmCifCategoryBuilder.ArrayStructureListSectionBuilder(this); } public MmCifCategoryBuilder.DiffrnDataFrameBuilder enterDiffrnDataFrame() { return new MmCifCategoryBuilder.DiffrnDataFrameBuilder(this); } public MmCifCategoryBuilder.DiffrnDetectorAxisBuilder enterDiffrnDetectorAxis() { return new MmCifCategoryBuilder.DiffrnDetectorAxisBuilder(this); } public MmCifCategoryBuilder.DiffrnDetectorElementBuilder enterDiffrnDetectorElement() { return new MmCifCategoryBuilder.DiffrnDetectorElementBuilder(this); } public MmCifCategoryBuilder.IhmEntityPolySegmentBuilder enterIhmEntityPolySegment() { return new MmCifCategoryBuilder.IhmEntityPolySegmentBuilder(this); } public MmCifCategoryBuilder.IhmStartingModelDetailsBuilder enterIhmStartingModelDetails() { return new MmCifCategoryBuilder.IhmStartingModelDetailsBuilder(this); } public MmCifCategoryBuilder.IhmStartingComparativeModelsBuilder enterIhmStartingComparativeModels() { return new MmCifCategoryBuilder.IhmStartingComparativeModelsBuilder(this); } public MmCifCategoryBuilder.IhmStartingComputationalModelsBuilder enterIhmStartingComputationalModels() { return new MmCifCategoryBuilder.IhmStartingComputationalModelsBuilder(this); } public MmCifCategoryBuilder.IhmStartingModelSeqDifBuilder enterIhmStartingModelSeqDif() { return new MmCifCategoryBuilder.IhmStartingModelSeqDifBuilder(this); } public MmCifCategoryBuilder.IhmModelRepresentationBuilder enterIhmModelRepresentation() { return new MmCifCategoryBuilder.IhmModelRepresentationBuilder(this); } public MmCifCategoryBuilder.IhmModelRepresentationDetailsBuilder enterIhmModelRepresentationDetails() { return new MmCifCategoryBuilder.IhmModelRepresentationDetailsBuilder(this); } public MmCifCategoryBuilder.IhmStructAssemblyDetailsBuilder enterIhmStructAssemblyDetails() { return new MmCifCategoryBuilder.IhmStructAssemblyDetailsBuilder(this); } public MmCifCategoryBuilder.IhmStructAssemblyBuilder enterIhmStructAssembly() { return new MmCifCategoryBuilder.IhmStructAssemblyBuilder(this); } public MmCifCategoryBuilder.IhmStructAssemblyClassBuilder enterIhmStructAssemblyClass() { return new MmCifCategoryBuilder.IhmStructAssemblyClassBuilder(this); } public MmCifCategoryBuilder.IhmStructAssemblyClassLinkBuilder enterIhmStructAssemblyClassLink() { return new MmCifCategoryBuilder.IhmStructAssemblyClassLinkBuilder(this); } public MmCifCategoryBuilder.IhmModelingProtocolBuilder enterIhmModelingProtocol() { return new MmCifCategoryBuilder.IhmModelingProtocolBuilder(this); } public MmCifCategoryBuilder.IhmModelingProtocolDetailsBuilder enterIhmModelingProtocolDetails() { return new MmCifCategoryBuilder.IhmModelingProtocolDetailsBuilder(this); } public MmCifCategoryBuilder.IhmMultiStateModelingBuilder enterIhmMultiStateModeling() { return new MmCifCategoryBuilder.IhmMultiStateModelingBuilder(this); } public MmCifCategoryBuilder.IhmMultiStateModelGroupLinkBuilder enterIhmMultiStateModelGroupLink() { return new MmCifCategoryBuilder.IhmMultiStateModelGroupLinkBuilder(this); } public MmCifCategoryBuilder.IhmOrderedModelBuilder enterIhmOrderedModel() { return new MmCifCategoryBuilder.IhmOrderedModelBuilder(this); } public MmCifCategoryBuilder.IhmOrderedEnsembleBuilder enterIhmOrderedEnsemble() { return new MmCifCategoryBuilder.IhmOrderedEnsembleBuilder(this); } public MmCifCategoryBuilder.IhmModelingPostProcessBuilder enterIhmModelingPostProcess() { return new MmCifCategoryBuilder.IhmModelingPostProcessBuilder(this); } public MmCifCategoryBuilder.IhmEnsembleInfoBuilder enterIhmEnsembleInfo() { return new MmCifCategoryBuilder.IhmEnsembleInfoBuilder(this); } public MmCifCategoryBuilder.IhmEnsembleSubSampleBuilder enterIhmEnsembleSubSample() { return new MmCifCategoryBuilder.IhmEnsembleSubSampleBuilder(this); } public MmCifCategoryBuilder.IhmModelListBuilder enterIhmModelList() { return new MmCifCategoryBuilder.IhmModelListBuilder(this); } public MmCifCategoryBuilder.IhmModelGroupBuilder enterIhmModelGroup() { return new MmCifCategoryBuilder.IhmModelGroupBuilder(this); } public MmCifCategoryBuilder.IhmModelGroupLinkBuilder enterIhmModelGroupLink() { return new MmCifCategoryBuilder.IhmModelGroupLinkBuilder(this); } public MmCifCategoryBuilder.IhmModelRepresentativeBuilder enterIhmModelRepresentative() { return new MmCifCategoryBuilder.IhmModelRepresentativeBuilder(this); } public MmCifCategoryBuilder.IhmDatasetListBuilder enterIhmDatasetList() { return new MmCifCategoryBuilder.IhmDatasetListBuilder(this); } public MmCifCategoryBuilder.IhmDatasetGroupBuilder enterIhmDatasetGroup() { return new MmCifCategoryBuilder.IhmDatasetGroupBuilder(this); } public MmCifCategoryBuilder.IhmDatasetGroupLinkBuilder enterIhmDatasetGroupLink() { return new MmCifCategoryBuilder.IhmDatasetGroupLinkBuilder(this); } public MmCifCategoryBuilder.IhmRelatedDatasetsBuilder enterIhmRelatedDatasets() { return new MmCifCategoryBuilder.IhmRelatedDatasetsBuilder(this); } public MmCifCategoryBuilder.IhmDataTransformationBuilder enterIhmDataTransformation() { return new MmCifCategoryBuilder.IhmDataTransformationBuilder(this); } public MmCifCategoryBuilder.IhmDatasetRelatedDbReferenceBuilder enterIhmDatasetRelatedDbReference() { return new MmCifCategoryBuilder.IhmDatasetRelatedDbReferenceBuilder(this); } public MmCifCategoryBuilder.IhmExternalReferenceInfoBuilder enterIhmExternalReferenceInfo() { return new MmCifCategoryBuilder.IhmExternalReferenceInfoBuilder(this); } public MmCifCategoryBuilder.IhmExternalFilesBuilder enterIhmExternalFiles() { return new MmCifCategoryBuilder.IhmExternalFilesBuilder(this); } public MmCifCategoryBuilder.IhmDatasetExternalReferenceBuilder enterIhmDatasetExternalReference() { return new MmCifCategoryBuilder.IhmDatasetExternalReferenceBuilder(this); } public MmCifCategoryBuilder.IhmLocalizationDensityFilesBuilder enterIhmLocalizationDensityFiles() { return new MmCifCategoryBuilder.IhmLocalizationDensityFilesBuilder(this); } public MmCifCategoryBuilder.IhmPredictedContactRestraintBuilder enterIhmPredictedContactRestraint() { return new MmCifCategoryBuilder.IhmPredictedContactRestraintBuilder(this); } public MmCifCategoryBuilder.IhmHydroxylRadicalFpRestraintBuilder enterIhmHydroxylRadicalFpRestraint() { return new MmCifCategoryBuilder.IhmHydroxylRadicalFpRestraintBuilder(this); } public MmCifCategoryBuilder.IhmChemicalComponentDescriptorBuilder enterIhmChemicalComponentDescriptor() { return new MmCifCategoryBuilder.IhmChemicalComponentDescriptorBuilder(this); } public MmCifCategoryBuilder.IhmProbeListBuilder enterIhmProbeList() { return new MmCifCategoryBuilder.IhmProbeListBuilder(this); } public MmCifCategoryBuilder.IhmPolyProbePositionBuilder enterIhmPolyProbePosition() { return new MmCifCategoryBuilder.IhmPolyProbePositionBuilder(this); } public MmCifCategoryBuilder.IhmPolyProbeConjugateBuilder enterIhmPolyProbeConjugate() { return new MmCifCategoryBuilder.IhmPolyProbeConjugateBuilder(this); } public MmCifCategoryBuilder.IhmLigandProbeBuilder enterIhmLigandProbe() { return new MmCifCategoryBuilder.IhmLigandProbeBuilder(this); } public MmCifCategoryBuilder.IhmEprRestraintBuilder enterIhmEprRestraint() { return new MmCifCategoryBuilder.IhmEprRestraintBuilder(this); } public MmCifCategoryBuilder.IhmCrossLinkListBuilder enterIhmCrossLinkList() { return new MmCifCategoryBuilder.IhmCrossLinkListBuilder(this); } public MmCifCategoryBuilder.IhmCrossLinkRestraintBuilder enterIhmCrossLinkRestraint() { return new MmCifCategoryBuilder.IhmCrossLinkRestraintBuilder(this); } public MmCifCategoryBuilder.IhmCrossLinkPseudoSiteBuilder enterIhmCrossLinkPseudoSite() { return new MmCifCategoryBuilder.IhmCrossLinkPseudoSiteBuilder(this); } public MmCifCategoryBuilder.IhmCrossLinkResultBuilder enterIhmCrossLinkResult() { return new MmCifCategoryBuilder.IhmCrossLinkResultBuilder(this); } public MmCifCategoryBuilder.IhmCrossLinkResultParametersBuilder enterIhmCrossLinkResultParameters() { return new MmCifCategoryBuilder.IhmCrossLinkResultParametersBuilder(this); } public MmCifCategoryBuilder.Ihm2demClassAverageRestraintBuilder enterIhm2demClassAverageRestraint() { return new MmCifCategoryBuilder.Ihm2demClassAverageRestraintBuilder(this); } public MmCifCategoryBuilder.Ihm2demClassAverageFittingBuilder enterIhm2demClassAverageFitting() { return new MmCifCategoryBuilder.Ihm2demClassAverageFittingBuilder(this); } public MmCifCategoryBuilder.Ihm3demRestraintBuilder enterIhm3demRestraint() { return new MmCifCategoryBuilder.Ihm3demRestraintBuilder(this); } public MmCifCategoryBuilder.IhmSasRestraintBuilder enterIhmSasRestraint() { return new MmCifCategoryBuilder.IhmSasRestraintBuilder(this); } public MmCifCategoryBuilder.IhmHdxRestraintBuilder enterIhmHdxRestraint() { return new MmCifCategoryBuilder.IhmHdxRestraintBuilder(this); } public MmCifCategoryBuilder.IhmStartingModelCoordBuilder enterIhmStartingModelCoord() { return new MmCifCategoryBuilder.IhmStartingModelCoordBuilder(this); } public MmCifCategoryBuilder.IhmSphereObjSiteBuilder enterIhmSphereObjSite() { return new MmCifCategoryBuilder.IhmSphereObjSiteBuilder(this); } public MmCifCategoryBuilder.IhmGaussianObjSiteBuilder enterIhmGaussianObjSite() { return new MmCifCategoryBuilder.IhmGaussianObjSiteBuilder(this); } public MmCifCategoryBuilder.IhmGaussianObjEnsembleBuilder enterIhmGaussianObjEnsemble() { return new MmCifCategoryBuilder.IhmGaussianObjEnsembleBuilder(this); } public MmCifCategoryBuilder.IhmPseudoSiteBuilder enterIhmPseudoSite() { return new MmCifCategoryBuilder.IhmPseudoSiteBuilder(this); } public MmCifCategoryBuilder.IhmResiduesNotModeledBuilder enterIhmResiduesNotModeled() { return new MmCifCategoryBuilder.IhmResiduesNotModeledBuilder(this); } public MmCifCategoryBuilder.IhmFeatureListBuilder enterIhmFeatureList() { return new MmCifCategoryBuilder.IhmFeatureListBuilder(this); } public MmCifCategoryBuilder.IhmPseudoSiteFeatureBuilder enterIhmPseudoSiteFeature() { return new MmCifCategoryBuilder.IhmPseudoSiteFeatureBuilder(this); } public MmCifCategoryBuilder.IhmPolyAtomFeatureBuilder enterIhmPolyAtomFeature() { return new MmCifCategoryBuilder.IhmPolyAtomFeatureBuilder(this); } public MmCifCategoryBuilder.IhmPolyResidueFeatureBuilder enterIhmPolyResidueFeature() { return new MmCifCategoryBuilder.IhmPolyResidueFeatureBuilder(this); } public MmCifCategoryBuilder.IhmNonPolyFeatureBuilder enterIhmNonPolyFeature() { return new MmCifCategoryBuilder.IhmNonPolyFeatureBuilder(this); } public MmCifCategoryBuilder.IhmInterfaceResidueFeatureBuilder enterIhmInterfaceResidueFeature() { return new MmCifCategoryBuilder.IhmInterfaceResidueFeatureBuilder(this); } public MmCifCategoryBuilder.IhmDerivedDistanceRestraintBuilder enterIhmDerivedDistanceRestraint() { return new MmCifCategoryBuilder.IhmDerivedDistanceRestraintBuilder(this); } public MmCifCategoryBuilder.IhmDerivedAngleRestraintBuilder enterIhmDerivedAngleRestraint() { return new MmCifCategoryBuilder.IhmDerivedAngleRestraintBuilder(this); } public MmCifCategoryBuilder.IhmDerivedDihedralRestraintBuilder enterIhmDerivedDihedralRestraint() { return new MmCifCategoryBuilder.IhmDerivedDihedralRestraintBuilder(this); } public MmCifCategoryBuilder.IhmGeometricObjectListBuilder enterIhmGeometricObjectList() { return new MmCifCategoryBuilder.IhmGeometricObjectListBuilder(this); } public MmCifCategoryBuilder.IhmGeometricObjectCenterBuilder enterIhmGeometricObjectCenter() { return new MmCifCategoryBuilder.IhmGeometricObjectCenterBuilder(this); } public MmCifCategoryBuilder.IhmGeometricObjectTransformationBuilder enterIhmGeometricObjectTransformation() { return new MmCifCategoryBuilder.IhmGeometricObjectTransformationBuilder(this); } public MmCifCategoryBuilder.IhmGeometricObjectSphereBuilder enterIhmGeometricObjectSphere() { return new MmCifCategoryBuilder.IhmGeometricObjectSphereBuilder(this); } public MmCifCategoryBuilder.IhmGeometricObjectTorusBuilder enterIhmGeometricObjectTorus() { return new MmCifCategoryBuilder.IhmGeometricObjectTorusBuilder(this); } public MmCifCategoryBuilder.IhmGeometricObjectHalfTorusBuilder enterIhmGeometricObjectHalfTorus() { return new MmCifCategoryBuilder.IhmGeometricObjectHalfTorusBuilder(this); } public MmCifCategoryBuilder.IhmGeometricObjectAxisBuilder enterIhmGeometricObjectAxis() { return new MmCifCategoryBuilder.IhmGeometricObjectAxisBuilder(this); } public MmCifCategoryBuilder.IhmGeometricObjectPlaneBuilder enterIhmGeometricObjectPlane() { return new MmCifCategoryBuilder.IhmGeometricObjectPlaneBuilder(this); } public MmCifCategoryBuilder.IhmGeometricObjectDistanceRestraintBuilder enterIhmGeometricObjectDistanceRestraint() { return new MmCifCategoryBuilder.IhmGeometricObjectDistanceRestraintBuilder(this); } public MmCifCategoryBuilder.IhmEntryCollectionBuilder enterIhmEntryCollection() { return new MmCifCategoryBuilder.IhmEntryCollectionBuilder(this); } public MmCifCategoryBuilder.IhmEntryCollectionMappingBuilder enterIhmEntryCollectionMapping() { return new MmCifCategoryBuilder.IhmEntryCollectionMappingBuilder(this); } public MmCifCategoryBuilder.IhmMultiStateSchemeBuilder enterIhmMultiStateScheme() { return new MmCifCategoryBuilder.IhmMultiStateSchemeBuilder(this); } public MmCifCategoryBuilder.IhmMultiStateSchemeConnectivityBuilder enterIhmMultiStateSchemeConnectivity() { return new MmCifCategoryBuilder.IhmMultiStateSchemeConnectivityBuilder(this); } public MmCifCategoryBuilder.IhmKineticRateBuilder enterIhmKineticRate() { return new MmCifCategoryBuilder.IhmKineticRateBuilder(this); } public MmCifCategoryBuilder.IhmRelaxationTimeBuilder enterIhmRelaxationTime() { return new MmCifCategoryBuilder.IhmRelaxationTimeBuilder(this); } public MmCifCategoryBuilder.IhmRelaxationTimeMultiStateSchemeBuilder enterIhmRelaxationTimeMultiStateScheme() { return new MmCifCategoryBuilder.IhmRelaxationTimeMultiStateSchemeBuilder(this); } public MmCifCategoryBuilder.MaModelListBuilder enterMaModelList() { return new MmCifCategoryBuilder.MaModelListBuilder(this); } public MmCifCategoryBuilder.MaModelGroupBuilder enterMaModelGroup() { return new MmCifCategoryBuilder.MaModelGroupBuilder(this); } public MmCifCategoryBuilder.MaModelGroupLinkBuilder enterMaModelGroupLink() { return new MmCifCategoryBuilder.MaModelGroupLinkBuilder(this); } public MmCifCategoryBuilder.MaModelRepresentativeBuilder enterMaModelRepresentative() { return new MmCifCategoryBuilder.MaModelRepresentativeBuilder(this); } public MmCifCategoryBuilder.MaTemplateDetailsBuilder enterMaTemplateDetails() { return new MmCifCategoryBuilder.MaTemplateDetailsBuilder(this); } public MmCifCategoryBuilder.MaTemplatePolyBuilder enterMaTemplatePoly() { return new MmCifCategoryBuilder.MaTemplatePolyBuilder(this); } public MmCifCategoryBuilder.MaTemplateNonPolyBuilder enterMaTemplateNonPoly() { return new MmCifCategoryBuilder.MaTemplateNonPolyBuilder(this); } public MmCifCategoryBuilder.MaTemplateBranchedBuilder enterMaTemplateBranched() { return new MmCifCategoryBuilder.MaTemplateBranchedBuilder(this); } public MmCifCategoryBuilder.MaTemplatePolySegmentBuilder enterMaTemplatePolySegment() { return new MmCifCategoryBuilder.MaTemplatePolySegmentBuilder(this); } public MmCifCategoryBuilder.MaTemplateRefDbDetailsBuilder enterMaTemplateRefDbDetails() { return new MmCifCategoryBuilder.MaTemplateRefDbDetailsBuilder(this); } public MmCifCategoryBuilder.MaTemplateCustomizedBuilder enterMaTemplateCustomized() { return new MmCifCategoryBuilder.MaTemplateCustomizedBuilder(this); } public MmCifCategoryBuilder.MaTemplateTransMatrixBuilder enterMaTemplateTransMatrix() { return new MmCifCategoryBuilder.MaTemplateTransMatrixBuilder(this); } public MmCifCategoryBuilder.MaTargetEntityBuilder enterMaTargetEntity() { return new MmCifCategoryBuilder.MaTargetEntityBuilder(this); } public MmCifCategoryBuilder.MaTargetEntityInstanceBuilder enterMaTargetEntityInstance() { return new MmCifCategoryBuilder.MaTargetEntityInstanceBuilder(this); } public MmCifCategoryBuilder.MaTargetRefDbDetailsBuilder enterMaTargetRefDbDetails() { return new MmCifCategoryBuilder.MaTargetRefDbDetailsBuilder(this); } public MmCifCategoryBuilder.MaTargetTemplatePolyMappingBuilder enterMaTargetTemplatePolyMapping() { return new MmCifCategoryBuilder.MaTargetTemplatePolyMappingBuilder(this); } public MmCifCategoryBuilder.MaStructAssemblyBuilder enterMaStructAssembly() { return new MmCifCategoryBuilder.MaStructAssemblyBuilder(this); } public MmCifCategoryBuilder.MaStructAssemblyDetailsBuilder enterMaStructAssemblyDetails() { return new MmCifCategoryBuilder.MaStructAssemblyDetailsBuilder(this); } public MmCifCategoryBuilder.MaAlignmentInfoBuilder enterMaAlignmentInfo() { return new MmCifCategoryBuilder.MaAlignmentInfoBuilder(this); } public MmCifCategoryBuilder.MaAlignmentDetailsBuilder enterMaAlignmentDetails() { return new MmCifCategoryBuilder.MaAlignmentDetailsBuilder(this); } public MmCifCategoryBuilder.MaAlignmentBuilder enterMaAlignment() { return new MmCifCategoryBuilder.MaAlignmentBuilder(this); } public MmCifCategoryBuilder.MaTemplateCoordBuilder enterMaTemplateCoord() { return new MmCifCategoryBuilder.MaTemplateCoordBuilder(this); } public MmCifCategoryBuilder.MaDataBuilder enterMaData() { return new MmCifCategoryBuilder.MaDataBuilder(this); } public MmCifCategoryBuilder.MaDataGroupBuilder enterMaDataGroup() { return new MmCifCategoryBuilder.MaDataGroupBuilder(this); } public MmCifCategoryBuilder.MaDataRefDbBuilder enterMaDataRefDb() { return new MmCifCategoryBuilder.MaDataRefDbBuilder(this); } public MmCifCategoryBuilder.MaCoevolutionSeqDbRefBuilder enterMaCoevolutionSeqDbRef() { return new MmCifCategoryBuilder.MaCoevolutionSeqDbRefBuilder(this); } public MmCifCategoryBuilder.MaCoevolutionMsaBuilder enterMaCoevolutionMsa() { return new MmCifCategoryBuilder.MaCoevolutionMsaBuilder(this); } public MmCifCategoryBuilder.MaCoevolutionMsaDetailsBuilder enterMaCoevolutionMsaDetails() { return new MmCifCategoryBuilder.MaCoevolutionMsaDetailsBuilder(this); } public MmCifCategoryBuilder.MaRestraintsBuilder enterMaRestraints() { return new MmCifCategoryBuilder.MaRestraintsBuilder(this); } public MmCifCategoryBuilder.MaDistanceRestraintsBuilder enterMaDistanceRestraints() { return new MmCifCategoryBuilder.MaDistanceRestraintsBuilder(this); } public MmCifCategoryBuilder.MaAngleRestraintsBuilder enterMaAngleRestraints() { return new MmCifCategoryBuilder.MaAngleRestraintsBuilder(this); } public MmCifCategoryBuilder.MaDihedralRestraintsBuilder enterMaDihedralRestraints() { return new MmCifCategoryBuilder.MaDihedralRestraintsBuilder(this); } public MmCifCategoryBuilder.MaRestraintsGroupBuilder enterMaRestraintsGroup() { return new MmCifCategoryBuilder.MaRestraintsGroupBuilder(this); } public MmCifCategoryBuilder.MaProtocolStepBuilder enterMaProtocolStep() { return new MmCifCategoryBuilder.MaProtocolStepBuilder(this); } public MmCifCategoryBuilder.MaSoftwareGroupBuilder enterMaSoftwareGroup() { return new MmCifCategoryBuilder.MaSoftwareGroupBuilder(this); } public MmCifCategoryBuilder.MaSoftwareParameterBuilder enterMaSoftwareParameter() { return new MmCifCategoryBuilder.MaSoftwareParameterBuilder(this); } public MmCifCategoryBuilder.MaPolyTemplateLibraryDetailsBuilder enterMaPolyTemplateLibraryDetails() { return new MmCifCategoryBuilder.MaPolyTemplateLibraryDetailsBuilder(this); } public MmCifCategoryBuilder.MaPolyTemplateLibraryListBuilder enterMaPolyTemplateLibraryList() { return new MmCifCategoryBuilder.MaPolyTemplateLibraryListBuilder(this); } public MmCifCategoryBuilder.MaPolyTemplateLibraryComponentsBuilder enterMaPolyTemplateLibraryComponents() { return new MmCifCategoryBuilder.MaPolyTemplateLibraryComponentsBuilder(this); } public MmCifCategoryBuilder.MaQaMetricBuilder enterMaQaMetric() { return new MmCifCategoryBuilder.MaQaMetricBuilder(this); } public MmCifCategoryBuilder.MaQaMetricGlobalBuilder enterMaQaMetricGlobal() { return new MmCifCategoryBuilder.MaQaMetricGlobalBuilder(this); } public MmCifCategoryBuilder.MaQaMetricLocalBuilder enterMaQaMetricLocal() { return new MmCifCategoryBuilder.MaQaMetricLocalBuilder(this); } public MmCifCategoryBuilder.MaQaMetricLocalPairwiseBuilder enterMaQaMetricLocalPairwise() { return new MmCifCategoryBuilder.MaQaMetricLocalPairwiseBuilder(this); } public MmCifCategoryBuilder.MaFeatureListBuilder enterMaFeatureList() { return new MmCifCategoryBuilder.MaFeatureListBuilder(this); } public MmCifCategoryBuilder.MaAtomFeatureBuilder enterMaAtomFeature() { return new MmCifCategoryBuilder.MaAtomFeatureBuilder(this); } public MmCifCategoryBuilder.MaPolyResidueFeatureBuilder enterMaPolyResidueFeature() { return new MmCifCategoryBuilder.MaPolyResidueFeatureBuilder(this); } public MmCifCategoryBuilder.MaEntityInstanceFeatureBuilder enterMaEntityInstanceFeature() { return new MmCifCategoryBuilder.MaEntityInstanceFeatureBuilder(this); } public MmCifCategoryBuilder.MaQaMetricFeatureBuilder enterMaQaMetricFeature() { return new MmCifCategoryBuilder.MaQaMetricFeatureBuilder(this); } public MmCifCategoryBuilder.MaQaMetricFeaturePairwiseBuilder enterMaQaMetricFeaturePairwise() { return new MmCifCategoryBuilder.MaQaMetricFeaturePairwiseBuilder(this); } public MmCifCategoryBuilder.MaEntryAssociatedFilesBuilder enterMaEntryAssociatedFiles() { return new MmCifCategoryBuilder.MaEntryAssociatedFilesBuilder(this); } public MmCifCategoryBuilder.MaAssociatedArchiveFileDetailsBuilder enterMaAssociatedArchiveFileDetails() { return new MmCifCategoryBuilder.MaAssociatedArchiveFileDetailsBuilder(this); } public MmCifCategoryBuilder.MaChemCompDescriptorBuilder enterMaChemCompDescriptor() { return new MmCifCategoryBuilder.MaChemCompDescriptorBuilder(this); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/MmCifCategoryBuilder.java000066400000000000000000070606361476632315300325040ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.FloatColumnBuilder; import org.rcsb.cif.model.IntColumnBuilder; import org.rcsb.cif.model.StrColumnBuilder; import org.rcsb.cif.model.builder.CategoryBuilderImpl; import org.rcsb.cif.model.builder.FloatColumnBuilderImpl; import org.rcsb.cif.model.builder.IntColumnBuilderImpl; import org.rcsb.cif.model.builder.StrColumnBuilderImpl; import javax.annotation.Generated; @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class MmCifCategoryBuilder extends CategoryBuilderImpl { public MmCifCategoryBuilder(String blockName, MmCifBlockBuilder parent) { super(blockName, parent); } public static class AtomSiteBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "atom_site"; public AtomSiteBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public FloatColumnBuilder enterAnisoB11() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "aniso_B[1][1]", this); } public FloatColumnBuilder enterAnisoB11Esd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "aniso_B[1][1]_esd", this); } public FloatColumnBuilder enterAnisoB12() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "aniso_B[1][2]", this); } public FloatColumnBuilder enterAnisoB12Esd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "aniso_B[1][2]_esd", this); } public FloatColumnBuilder enterAnisoB13() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "aniso_B[1][3]", this); } public FloatColumnBuilder enterAnisoB13Esd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "aniso_B[1][3]_esd", this); } public FloatColumnBuilder enterAnisoB22() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "aniso_B[2][2]", this); } public FloatColumnBuilder enterAnisoB22Esd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "aniso_B[2][2]_esd", this); } public FloatColumnBuilder enterAnisoB23() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "aniso_B[2][3]", this); } public FloatColumnBuilder enterAnisoB23Esd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "aniso_B[2][3]_esd", this); } public FloatColumnBuilder enterAnisoB33() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "aniso_B[3][3]", this); } public FloatColumnBuilder enterAnisoB33Esd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "aniso_B[3][3]_esd", this); } public FloatColumnBuilder enterAnisoRatio() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "aniso_ratio", this); } public FloatColumnBuilder enterAnisoU11() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "aniso_U[1][1]", this); } public FloatColumnBuilder enterAnisoU11Esd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "aniso_U[1][1]_esd", this); } public FloatColumnBuilder enterAnisoU12() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "aniso_U[1][2]", this); } public FloatColumnBuilder enterAnisoU12Esd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "aniso_U[1][2]_esd", this); } public FloatColumnBuilder enterAnisoU13() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "aniso_U[1][3]", this); } public FloatColumnBuilder enterAnisoU13Esd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "aniso_U[1][3]_esd", this); } public FloatColumnBuilder enterAnisoU22() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "aniso_U[2][2]", this); } public FloatColumnBuilder enterAnisoU22Esd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "aniso_U[2][2]_esd", this); } public FloatColumnBuilder enterAnisoU23() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "aniso_U[2][3]", this); } public FloatColumnBuilder enterAnisoU23Esd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "aniso_U[2][3]_esd", this); } public FloatColumnBuilder enterAnisoU33() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "aniso_U[3][3]", this); } public FloatColumnBuilder enterAnisoU33Esd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "aniso_U[3][3]_esd", this); } public IntColumnBuilder enterAttachedHydrogens() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "attached_hydrogens", this); } public StrColumnBuilder enterAuthAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_asym_id", this); } public StrColumnBuilder enterAuthAtomId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_atom_id", this); } public StrColumnBuilder enterAuthCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_comp_id", this); } public IntColumnBuilder enterAuthSeqId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "auth_seq_id", this); } public FloatColumnBuilder enterBEquivGeomMean() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "B_equiv_geom_mean", this); } public FloatColumnBuilder enterBEquivGeomMeanEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "B_equiv_geom_mean_esd", this); } public FloatColumnBuilder enterBIsoOrEquiv() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "B_iso_or_equiv", this); } public FloatColumnBuilder enterBIsoOrEquivEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "B_iso_or_equiv_esd", this); } public StrColumnBuilder enterCalcAttachedAtom() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "calc_attached_atom", this); } public StrColumnBuilder enterCalcFlag() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "calc_flag", this); } public FloatColumnBuilder enterCartnX() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "Cartn_x", this); } public FloatColumnBuilder enterCartnXEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "Cartn_x_esd", this); } public FloatColumnBuilder enterCartnY() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "Cartn_y", this); } public FloatColumnBuilder enterCartnYEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "Cartn_y_esd", this); } public FloatColumnBuilder enterCartnZ() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "Cartn_z", this); } public FloatColumnBuilder enterCartnZEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "Cartn_z_esd", this); } public IntColumnBuilder enterChemicalConnNumber() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "chemical_conn_number", this); } public StrColumnBuilder enterConstraints() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "constraints", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } public StrColumnBuilder enterDisorderAssembly() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "disorder_assembly", this); } public StrColumnBuilder enterDisorderGroup() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "disorder_group", this); } public StrColumnBuilder enterFootnoteId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "footnote_id", this); } public FloatColumnBuilder enterFractX() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "fract_x", this); } public FloatColumnBuilder enterFractXEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "fract_x_esd", this); } public FloatColumnBuilder enterFractY() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "fract_y", this); } public FloatColumnBuilder enterFractYEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "fract_y_esd", this); } public FloatColumnBuilder enterFractZ() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "fract_z", this); } public FloatColumnBuilder enterFractZEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "fract_z_esd", this); } public StrColumnBuilder enterGroupPDB() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "group_PDB", this); } public IntColumnBuilder enterId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterLabelAltId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label_alt_id", this); } public StrColumnBuilder enterLabelAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label_asym_id", this); } public StrColumnBuilder enterLabelAtomId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label_atom_id", this); } public StrColumnBuilder enterLabelCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label_comp_id", this); } public StrColumnBuilder enterLabelEntityId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label_entity_id", this); } public IntColumnBuilder enterLabelSeqId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "label_seq_id", this); } public FloatColumnBuilder enterOccupancy() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "occupancy", this); } public FloatColumnBuilder enterOccupancyEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "occupancy_esd", this); } public StrColumnBuilder enterRestraints() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "restraints", this); } public IntColumnBuilder enterSymmetryMultiplicity() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "symmetry_multiplicity", this); } public StrColumnBuilder enterThermalDisplaceType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "thermal_displace_type", this); } public StrColumnBuilder enterTypeSymbol() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "type_symbol", this); } public FloatColumnBuilder enterUEquivGeomMean() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "U_equiv_geom_mean", this); } public FloatColumnBuilder enterUEquivGeomMeanEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "U_equiv_geom_mean_esd", this); } public FloatColumnBuilder enterUIsoOrEquiv() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "U_iso_or_equiv", this); } public FloatColumnBuilder enterUIsoOrEquivEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "U_iso_or_equiv_esd", this); } public StrColumnBuilder enterWyckoffSymbol() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "Wyckoff_symbol", this); } public StrColumnBuilder enterPdbxAtomAmbiguity() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_atom_ambiguity", this); } public StrColumnBuilder enterAdpType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "adp_type", this); } public StrColumnBuilder enterRefinementFlags() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "refinement_flags", this); } public StrColumnBuilder enterRefinementFlagsAdp() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "refinement_flags_adp", this); } public StrColumnBuilder enterRefinementFlagsOccupancy() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "refinement_flags_occupancy", this); } public StrColumnBuilder enterRefinementFlagsPosn() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "refinement_flags_posn", this); } public StrColumnBuilder enterPdbxAuthAltId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_auth_alt_id", this); } public StrColumnBuilder enterPdbxPDBInsCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_PDB_ins_code", this); } public IntColumnBuilder enterPdbxPDBModelNum() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_PDB_model_num", this); } public StrColumnBuilder enterPdbxPDBResidueNo() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_PDB_residue_no", this); } public StrColumnBuilder enterPdbxPDBResidueName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_PDB_residue_name", this); } public StrColumnBuilder enterPdbxPDBStrandId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_PDB_strand_id", this); } public StrColumnBuilder enterPdbxPDBAtomName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_PDB_atom_name", this); } public StrColumnBuilder enterPdbxAuthAtomName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_auth_atom_name", this); } public IntColumnBuilder enterPdbxFormalCharge() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_formal_charge", this); } public StrColumnBuilder enterPdbxAuthCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_auth_comp_id", this); } public StrColumnBuilder enterPdbxAuthAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_auth_asym_id", this); } public StrColumnBuilder enterPdbxAuthSeqId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_auth_seq_id", this); } public StrColumnBuilder enterPdbxTlsGroupId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_tls_group_id", this); } public StrColumnBuilder enterPdbxNcsDomId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_ncs_dom_id", this); } public StrColumnBuilder enterPdbxStructGroupId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_struct_group_id", this); } public StrColumnBuilder enterPdbxGroupNDB() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_group_NDB", this); } public StrColumnBuilder enterPdbxAtomGroup() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_atom_group", this); } public StrColumnBuilder enterPdbxLabelSeqNum() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_label_seq_num", this); } public StrColumnBuilder enterPdbxNotInAsym() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_not_in_asym", this); } public IntColumnBuilder enterPdbxLabelIndex() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_label_index", this); } public StrColumnBuilder enterPdbxSiftsXrefDbName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_sifts_xref_db_name", this); } public StrColumnBuilder enterPdbxSiftsXrefDbAcc() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_sifts_xref_db_acc", this); } public StrColumnBuilder enterPdbxSiftsXrefDbNum() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_sifts_xref_db_num", this); } public StrColumnBuilder enterPdbxSiftsXrefDbRes() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_sifts_xref_db_res", this); } public IntColumnBuilder enterIhmModelId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "ihm_model_id", this); } } public static class AtomSiteAnisotropBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "atom_site_anisotrop"; public AtomSiteAnisotropBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public FloatColumnBuilder enterB11() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "B[1][1]", this); } public FloatColumnBuilder enterB11Esd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "B[1][1]_esd", this); } public FloatColumnBuilder enterB12() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "B[1][2]", this); } public FloatColumnBuilder enterB12Esd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "B[1][2]_esd", this); } public FloatColumnBuilder enterB13() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "B[1][3]", this); } public FloatColumnBuilder enterB13Esd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "B[1][3]_esd", this); } public FloatColumnBuilder enterB22() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "B[2][2]", this); } public FloatColumnBuilder enterB22Esd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "B[2][2]_esd", this); } public FloatColumnBuilder enterB23() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "B[2][3]", this); } public FloatColumnBuilder enterB23Esd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "B[2][3]_esd", this); } public FloatColumnBuilder enterB33() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "B[3][3]", this); } public FloatColumnBuilder enterB33Esd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "B[3][3]_esd", this); } public FloatColumnBuilder enterRatio() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "ratio", this); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterTypeSymbol() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "type_symbol", this); } public FloatColumnBuilder enterU11() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "U[1][1]", this); } public FloatColumnBuilder enterU11Esd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "U[1][1]_esd", this); } public FloatColumnBuilder enterU12() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "U[1][2]", this); } public FloatColumnBuilder enterU12Esd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "U[1][2]_esd", this); } public FloatColumnBuilder enterU13() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "U[1][3]", this); } public FloatColumnBuilder enterU13Esd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "U[1][3]_esd", this); } public FloatColumnBuilder enterU22() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "U[2][2]", this); } public FloatColumnBuilder enterU22Esd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "U[2][2]_esd", this); } public FloatColumnBuilder enterU23() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "U[2][3]", this); } public FloatColumnBuilder enterU23Esd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "U[2][3]_esd", this); } public FloatColumnBuilder enterU33() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "U[3][3]", this); } public FloatColumnBuilder enterU33Esd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "U[3][3]_esd", this); } public StrColumnBuilder enterPdbxAuthSeqId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_auth_seq_id", this); } public StrColumnBuilder enterPdbxAuthAltId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_auth_alt_id", this); } public StrColumnBuilder enterPdbxAuthAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_auth_asym_id", this); } public StrColumnBuilder enterPdbxAuthAtomId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_auth_atom_id", this); } public StrColumnBuilder enterPdbxAuthCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_auth_comp_id", this); } public IntColumnBuilder enterPdbxLabelSeqId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_label_seq_id", this); } public StrColumnBuilder enterPdbxLabelAltId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_label_alt_id", this); } public StrColumnBuilder enterPdbxLabelAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_label_asym_id", this); } public StrColumnBuilder enterPdbxLabelAtomId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_label_atom_id", this); } public StrColumnBuilder enterPdbxLabelCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_label_comp_id", this); } public StrColumnBuilder enterPdbxPDBInsCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_PDB_ins_code", this); } public IntColumnBuilder enterPdbxPDBModelNum() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_PDB_model_num", this); } public StrColumnBuilder enterPdbxNotInAsym() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_not_in_asym", this); } public StrColumnBuilder enterPdbxPDBResidueNo() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_PDB_residue_no", this); } public StrColumnBuilder enterPdbxPDBResidueName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_PDB_residue_name", this); } public StrColumnBuilder enterPdbxPDBStrandId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_PDB_strand_id", this); } public StrColumnBuilder enterPdbxPDBAtomName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_PDB_atom_name", this); } public StrColumnBuilder enterPdbxAuthAtomName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_auth_atom_name", this); } public StrColumnBuilder enterPdbxLabelInsCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_label_ins_code", this); } } public static class AtomSitesBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "atom_sites"; public AtomSitesBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterEntryId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entry_id", this); } public FloatColumnBuilder enterCartnTransfMatrix11() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "Cartn_transf_matrix[1][1]", this); } public FloatColumnBuilder enterCartnTransfMatrix12() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "Cartn_transf_matrix[1][2]", this); } public FloatColumnBuilder enterCartnTransfMatrix13() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "Cartn_transf_matrix[1][3]", this); } public FloatColumnBuilder enterCartnTransfMatrix21() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "Cartn_transf_matrix[2][1]", this); } public FloatColumnBuilder enterCartnTransfMatrix22() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "Cartn_transf_matrix[2][2]", this); } public FloatColumnBuilder enterCartnTransfMatrix23() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "Cartn_transf_matrix[2][3]", this); } public FloatColumnBuilder enterCartnTransfMatrix31() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "Cartn_transf_matrix[3][1]", this); } public FloatColumnBuilder enterCartnTransfMatrix32() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "Cartn_transf_matrix[3][2]", this); } public FloatColumnBuilder enterCartnTransfMatrix33() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "Cartn_transf_matrix[3][3]", this); } public FloatColumnBuilder enterCartnTransfVector1() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "Cartn_transf_vector[1]", this); } public FloatColumnBuilder enterCartnTransfVector2() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "Cartn_transf_vector[2]", this); } public FloatColumnBuilder enterCartnTransfVector3() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "Cartn_transf_vector[3]", this); } public StrColumnBuilder enterCartnTransformAxes() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "Cartn_transform_axes", this); } public FloatColumnBuilder enterFractTransfMatrix11() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "fract_transf_matrix[1][1]", this); } public FloatColumnBuilder enterFractTransfMatrix12() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "fract_transf_matrix[1][2]", this); } public FloatColumnBuilder enterFractTransfMatrix13() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "fract_transf_matrix[1][3]", this); } public FloatColumnBuilder enterFractTransfMatrix21() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "fract_transf_matrix[2][1]", this); } public FloatColumnBuilder enterFractTransfMatrix22() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "fract_transf_matrix[2][2]", this); } public FloatColumnBuilder enterFractTransfMatrix23() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "fract_transf_matrix[2][3]", this); } public FloatColumnBuilder enterFractTransfMatrix31() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "fract_transf_matrix[3][1]", this); } public FloatColumnBuilder enterFractTransfMatrix32() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "fract_transf_matrix[3][2]", this); } public FloatColumnBuilder enterFractTransfMatrix33() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "fract_transf_matrix[3][3]", this); } public FloatColumnBuilder enterFractTransfVector1() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "fract_transf_vector[1]", this); } public FloatColumnBuilder enterFractTransfVector2() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "fract_transf_vector[2]", this); } public FloatColumnBuilder enterFractTransfVector3() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "fract_transf_vector[3]", this); } public StrColumnBuilder enterSolutionPrimary() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "solution_primary", this); } public StrColumnBuilder enterSolutionSecondary() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "solution_secondary", this); } public StrColumnBuilder enterSolutionHydrogens() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "solution_hydrogens", this); } public StrColumnBuilder enterSpecialDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "special_details", this); } } public static class AtomSitesAltBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "atom_sites_alt"; public AtomSitesAltBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } } public static class AtomSitesAltEnsBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "atom_sites_alt_ens"; public AtomSitesAltEnsBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } } public static class AtomSitesAltGenBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "atom_sites_alt_gen"; public AtomSitesAltGenBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterAltId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "alt_id", this); } public StrColumnBuilder enterEnsId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "ens_id", this); } } public static class AtomSitesFootnoteBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "atom_sites_footnote"; public AtomSitesFootnoteBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterText() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "text", this); } } public static class AtomTypeBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "atom_type"; public AtomTypeBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public FloatColumnBuilder enterAnalyticalMassPercent() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "analytical_mass_percent", this); } public StrColumnBuilder enterDescription() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "description", this); } public IntColumnBuilder enterNumberInCell() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "number_in_cell", this); } public IntColumnBuilder enterOxidationNumber() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "oxidation_number", this); } public FloatColumnBuilder enterRadiusBond() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "radius_bond", this); } public FloatColumnBuilder enterRadiusContact() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "radius_contact", this); } public FloatColumnBuilder enterScatCromerMannA1() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "scat_Cromer_Mann_a1", this); } public FloatColumnBuilder enterScatCromerMannA2() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "scat_Cromer_Mann_a2", this); } public FloatColumnBuilder enterScatCromerMannA3() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "scat_Cromer_Mann_a3", this); } public FloatColumnBuilder enterScatCromerMannA4() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "scat_Cromer_Mann_a4", this); } public FloatColumnBuilder enterScatCromerMannB1() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "scat_Cromer_Mann_b1", this); } public FloatColumnBuilder enterScatCromerMannB2() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "scat_Cromer_Mann_b2", this); } public FloatColumnBuilder enterScatCromerMannB3() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "scat_Cromer_Mann_b3", this); } public FloatColumnBuilder enterScatCromerMannB4() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "scat_Cromer_Mann_b4", this); } public FloatColumnBuilder enterScatCromerMannC() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "scat_Cromer_Mann_c", this); } public FloatColumnBuilder enterScatDispersionImag() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "scat_dispersion_imag", this); } public FloatColumnBuilder enterScatDispersionReal() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "scat_dispersion_real", this); } public StrColumnBuilder enterScatLengthNeutron() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "scat_length_neutron", this); } public StrColumnBuilder enterScatSource() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "scat_source", this); } public StrColumnBuilder enterScatVersusStolList() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "scat_versus_stol_list", this); } public StrColumnBuilder enterSymbol() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "symbol", this); } public StrColumnBuilder enterScatDispersionSource() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "scat_dispersion_source", this); } public FloatColumnBuilder enterPdbxScatCromerMannA5() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_scat_Cromer_Mann_a5", this); } public FloatColumnBuilder enterPdbxScatCromerMannB5() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_scat_Cromer_Mann_b5", this); } public FloatColumnBuilder enterPdbxScatCromerMannA6() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_scat_Cromer_Mann_a6", this); } public FloatColumnBuilder enterPdbxScatCromerMannB6() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_scat_Cromer_Mann_b6", this); } public IntColumnBuilder enterPdbxScatZ() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_scat_Z", this); } public IntColumnBuilder enterPdbxNElectrons() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_N_electrons", this); } } public static class AuditBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "audit"; public AuditBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterCreationDate() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "creation_date", this); } public StrColumnBuilder enterCreationMethod() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "creation_method", this); } public StrColumnBuilder enterRevisionId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "revision_id", this); } public StrColumnBuilder enterUpdateRecord() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "update_record", this); } } public static class AuditAuthorBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "audit_author"; public AuditAuthorBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterAddress() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "address", this); } public StrColumnBuilder enterName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "name", this); } public IntColumnBuilder enterPdbxOrdinal() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_ordinal", this); } public StrColumnBuilder enterIdentifierORCID() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "identifier_ORCID", this); } } public static class AuditConformBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "audit_conform"; public AuditConformBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterDictLocation() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "dict_location", this); } public StrColumnBuilder enterDictName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "dict_name", this); } public StrColumnBuilder enterDictVersion() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "dict_version", this); } } public static class AuditContactAuthorBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "audit_contact_author"; public AuditContactAuthorBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterAddress() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "address", this); } public StrColumnBuilder enterEmail() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "email", this); } public StrColumnBuilder enterFax() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "fax", this); } public StrColumnBuilder enterName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "name", this); } public StrColumnBuilder enterPhone() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "phone", this); } } public static class CellBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "cell"; public CellBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public FloatColumnBuilder enterAngleAlpha() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "angle_alpha", this); } public FloatColumnBuilder enterAngleAlphaEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "angle_alpha_esd", this); } public FloatColumnBuilder enterAngleBeta() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "angle_beta", this); } public FloatColumnBuilder enterAngleBetaEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "angle_beta_esd", this); } public FloatColumnBuilder enterAngleGamma() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "angle_gamma", this); } public FloatColumnBuilder enterAngleGammaEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "angle_gamma_esd", this); } public StrColumnBuilder enterEntryId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entry_id", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } public IntColumnBuilder enterFormulaUnitsZ() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "formula_units_Z", this); } public FloatColumnBuilder enterLengthA() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "length_a", this); } public FloatColumnBuilder enterLengthAEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "length_a_esd", this); } public FloatColumnBuilder enterLengthB() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "length_b", this); } public FloatColumnBuilder enterLengthBEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "length_b_esd", this); } public FloatColumnBuilder enterLengthC() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "length_c", this); } public FloatColumnBuilder enterLengthCEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "length_c_esd", this); } public FloatColumnBuilder enterVolume() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "volume", this); } public FloatColumnBuilder enterVolumeEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "volume_esd", this); } public IntColumnBuilder enterZPDB() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "Z_PDB", this); } public FloatColumnBuilder enterReciprocalAngleAlpha() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "reciprocal_angle_alpha", this); } public FloatColumnBuilder enterReciprocalAngleBeta() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "reciprocal_angle_beta", this); } public FloatColumnBuilder enterReciprocalAngleGamma() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "reciprocal_angle_gamma", this); } public FloatColumnBuilder enterReciprocalAngleAlphaEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "reciprocal_angle_alpha_esd", this); } public FloatColumnBuilder enterReciprocalAngleBetaEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "reciprocal_angle_beta_esd", this); } public FloatColumnBuilder enterReciprocalAngleGammaEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "reciprocal_angle_gamma_esd", this); } public FloatColumnBuilder enterReciprocalLengthA() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "reciprocal_length_a", this); } public FloatColumnBuilder enterReciprocalLengthB() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "reciprocal_length_b", this); } public FloatColumnBuilder enterReciprocalLengthC() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "reciprocal_length_c", this); } public FloatColumnBuilder enterReciprocalLengthAEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "reciprocal_length_a_esd", this); } public FloatColumnBuilder enterReciprocalLengthBEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "reciprocal_length_b_esd", this); } public FloatColumnBuilder enterReciprocalLengthCEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "reciprocal_length_c_esd", this); } public StrColumnBuilder enterPdbxUniqueAxis() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_unique_axis", this); } public StrColumnBuilder enterPdbxEsdMethod() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_esd_method", this); } } public static class CellMeasurementBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "cell_measurement"; public CellMeasurementBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterEntryId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entry_id", this); } public FloatColumnBuilder enterPressure() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pressure", this); } public FloatColumnBuilder enterPressureEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pressure_esd", this); } public StrColumnBuilder enterRadiation() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "radiation", this); } public IntColumnBuilder enterReflnsUsed() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "reflns_used", this); } public FloatColumnBuilder enterTemp() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "temp", this); } public FloatColumnBuilder enterTempEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "temp_esd", this); } public FloatColumnBuilder enterThetaMax() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "theta_max", this); } public FloatColumnBuilder enterThetaMin() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "theta_min", this); } public FloatColumnBuilder enterWavelength() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "wavelength", this); } } public static class CellMeasurementReflnBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "cell_measurement_refln"; public CellMeasurementReflnBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterIndexH() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "index_h", this); } public IntColumnBuilder enterIndexK() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "index_k", this); } public IntColumnBuilder enterIndexL() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "index_l", this); } public FloatColumnBuilder enterTheta() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "theta", this); } } public static class ChemCompBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "chem_comp"; public ChemCompBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterFormula() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "formula", this); } public FloatColumnBuilder enterFormulaWeight() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "formula_weight", this); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterModelDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "model_details", this); } public StrColumnBuilder enterModelErf() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "model_erf", this); } public StrColumnBuilder enterModelSource() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "model_source", this); } public StrColumnBuilder enterMonNstdClass() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "mon_nstd_class", this); } public StrColumnBuilder enterMonNstdDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "mon_nstd_details", this); } public StrColumnBuilder enterMonNstdFlag() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "mon_nstd_flag", this); } public StrColumnBuilder enterMonNstdParent() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "mon_nstd_parent", this); } public StrColumnBuilder enterMonNstdParentCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "mon_nstd_parent_comp_id", this); } public StrColumnBuilder enterName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "name", this); } public IntColumnBuilder enterNumberAtomsAll() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "number_atoms_all", this); } public IntColumnBuilder enterNumberAtomsNh() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "number_atoms_nh", this); } public StrColumnBuilder enterOneLetterCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "one_letter_code", this); } public StrColumnBuilder enterThreeLetterCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "three_letter_code", this); } public StrColumnBuilder enterType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "type", this); } public StrColumnBuilder enterPdbxSynonyms() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_synonyms", this); } public StrColumnBuilder enterPdbxModificationDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_modification_details", this); } public IntColumnBuilder enterPdbxComponentNo() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_component_no", this); } public StrColumnBuilder enterPdbxType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_type", this); } public StrColumnBuilder enterPdbxAmbiguousFlag() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_ambiguous_flag", this); } public StrColumnBuilder enterPdbxReplacedBy() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_replaced_by", this); } public StrColumnBuilder enterPdbxReplaces() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_replaces", this); } public IntColumnBuilder enterPdbxFormalCharge() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_formal_charge", this); } public StrColumnBuilder enterPdbxSubcomponentList() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_subcomponent_list", this); } public StrColumnBuilder enterPdbxModelCoordinatesDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_model_coordinates_details", this); } public StrColumnBuilder enterPdbxModelCoordinatesDbCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_model_coordinates_db_code", this); } public StrColumnBuilder enterPdbxIdealCoordinatesDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_ideal_coordinates_details", this); } public StrColumnBuilder enterPdbxIdealCoordinatesMissingFlag() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_ideal_coordinates_missing_flag", this); } public StrColumnBuilder enterPdbxModelCoordinatesMissingFlag() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_model_coordinates_missing_flag", this); } public StrColumnBuilder enterPdbxInitialDate() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_initial_date", this); } public StrColumnBuilder enterPdbxModifiedDate() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_modified_date", this); } public StrColumnBuilder enterPdbxReleaseStatus() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_release_status", this); } public StrColumnBuilder enterPdbxProcessingSite() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_processing_site", this); } public IntColumnBuilder enterPdbxNumberSubcomponents() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_number_subcomponents", this); } public StrColumnBuilder enterPdbxClass1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_class_1", this); } public StrColumnBuilder enterPdbxClass2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_class_2", this); } public StrColumnBuilder enterPdbxCompType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_comp_type", this); } public StrColumnBuilder enterPdbxReservedName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_reserved_name", this); } public StrColumnBuilder enterPdbxStatus() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_status", this); } public IntColumnBuilder enterPdbxTypeModified() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_type_modified", this); } public StrColumnBuilder enterPdbxCasnum() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_casnum", this); } public StrColumnBuilder enterPdbxSmiles() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_smiles", this); } public StrColumnBuilder enterPdbxNscnum() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_nscnum", this); } public StrColumnBuilder enterPdbxPcm() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_pcm", this); } public StrColumnBuilder enterMaProvenance() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "ma_provenance", this); } } public static class ChemCompAngleBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "chem_comp_angle"; public ChemCompAngleBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterAtomId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_id_1", this); } public StrColumnBuilder enterAtomId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_id_2", this); } public StrColumnBuilder enterAtomId3() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_id_3", this); } public StrColumnBuilder enterCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "comp_id", this); } public FloatColumnBuilder enterValueAngle() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "value_angle", this); } public FloatColumnBuilder enterValueAngleEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "value_angle_esd", this); } public FloatColumnBuilder enterValueDist() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "value_dist", this); } public FloatColumnBuilder enterValueDistEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "value_dist_esd", this); } } public static class ChemCompAtomBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "chem_comp_atom"; public ChemCompAtomBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterAltAtomId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "alt_atom_id", this); } public StrColumnBuilder enterAtomId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_id", this); } public IntColumnBuilder enterCharge() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "charge", this); } public FloatColumnBuilder enterModelCartnX() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "model_Cartn_x", this); } public FloatColumnBuilder enterModelCartnXEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "model_Cartn_x_esd", this); } public FloatColumnBuilder enterModelCartnY() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "model_Cartn_y", this); } public FloatColumnBuilder enterModelCartnYEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "model_Cartn_y_esd", this); } public FloatColumnBuilder enterModelCartnZ() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "model_Cartn_z", this); } public FloatColumnBuilder enterModelCartnZEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "model_Cartn_z_esd", this); } public StrColumnBuilder enterCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "comp_id", this); } public FloatColumnBuilder enterPartialCharge() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "partial_charge", this); } public StrColumnBuilder enterSubstructCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "substruct_code", this); } public StrColumnBuilder enterTypeSymbol() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "type_symbol", this); } public IntColumnBuilder enterPdbxAlign() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_align", this); } public IntColumnBuilder enterPdbxOrdinal() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_ordinal", this); } public StrColumnBuilder enterPdbxComponentAtomId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_component_atom_id", this); } public StrColumnBuilder enterPdbxComponentCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_component_comp_id", this); } public StrColumnBuilder enterPdbxAltAtomId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_alt_atom_id", this); } public StrColumnBuilder enterPdbxAltCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_alt_comp_id", this); } public FloatColumnBuilder enterPdbxModelCartnXIdeal() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_model_Cartn_x_ideal", this); } public FloatColumnBuilder enterPdbxModelCartnYIdeal() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_model_Cartn_y_ideal", this); } public FloatColumnBuilder enterPdbxModelCartnZIdeal() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_model_Cartn_z_ideal", this); } public StrColumnBuilder enterPdbxStereoConfig() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_stereo_config", this); } public StrColumnBuilder enterPdbxAromaticFlag() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_aromatic_flag", this); } public StrColumnBuilder enterPdbxLeavingAtomFlag() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_leaving_atom_flag", this); } public IntColumnBuilder enterPdbxResidueNumbering() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_residue_numbering", this); } public StrColumnBuilder enterPdbxPolymerType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_polymer_type", this); } public StrColumnBuilder enterPdbxRefId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_ref_id", this); } public IntColumnBuilder enterPdbxComponentId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_component_id", this); } public IntColumnBuilder enterPdbxComponentEntityId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_component_entity_id", this); } public StrColumnBuilder enterPdbxStndAtomId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_stnd_atom_id", this); } public StrColumnBuilder enterPdbxBackboneAtomFlag() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_backbone_atom_flag", this); } public StrColumnBuilder enterPdbxNTerminalAtomFlag() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_n_terminal_atom_flag", this); } public StrColumnBuilder enterPdbxCTerminalAtomFlag() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_c_terminal_atom_flag", this); } } public static class ChemCompBondBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "chem_comp_bond"; public ChemCompBondBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterAtomId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_id_1", this); } public StrColumnBuilder enterAtomId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_id_2", this); } public StrColumnBuilder enterCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "comp_id", this); } public StrColumnBuilder enterValueOrder() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "value_order", this); } public FloatColumnBuilder enterValueDist() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "value_dist", this); } public FloatColumnBuilder enterValueDistEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "value_dist_esd", this); } public IntColumnBuilder enterPdbxOrdinal() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_ordinal", this); } public StrColumnBuilder enterPdbxStereoConfig() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_stereo_config", this); } public StrColumnBuilder enterPdbxAromaticFlag() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_aromatic_flag", this); } } public static class ChemCompChirBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "chem_comp_chir"; public ChemCompChirBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterAtomId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_id", this); } public StrColumnBuilder enterAtomConfig() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_config", this); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "comp_id", this); } public IntColumnBuilder enterNumberAtomsAll() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "number_atoms_all", this); } public IntColumnBuilder enterNumberAtomsNh() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "number_atoms_nh", this); } public StrColumnBuilder enterVolumeFlag() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "volume_flag", this); } public FloatColumnBuilder enterVolumeThree() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "volume_three", this); } public FloatColumnBuilder enterVolumeThreeEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "volume_three_esd", this); } } public static class ChemCompChirAtomBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "chem_comp_chir_atom"; public ChemCompChirAtomBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterAtomId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_id", this); } public StrColumnBuilder enterChirId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "chir_id", this); } public StrColumnBuilder enterCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "comp_id", this); } public FloatColumnBuilder enterDev() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "dev", this); } } public static class ChemCompLinkBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "chem_comp_link"; public ChemCompLinkBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterLinkId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "link_id", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } public StrColumnBuilder enterTypeComp1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "type_comp_1", this); } public StrColumnBuilder enterTypeComp2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "type_comp_2", this); } } public static class ChemCompPlaneBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "chem_comp_plane"; public ChemCompPlaneBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "comp_id", this); } public IntColumnBuilder enterNumberAtomsAll() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "number_atoms_all", this); } public IntColumnBuilder enterNumberAtomsNh() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "number_atoms_nh", this); } } public static class ChemCompPlaneAtomBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "chem_comp_plane_atom"; public ChemCompPlaneAtomBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterAtomId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_id", this); } public StrColumnBuilder enterCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "comp_id", this); } public StrColumnBuilder enterPlaneId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "plane_id", this); } public FloatColumnBuilder enterDistEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "dist_esd", this); } } public static class ChemCompTorBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "chem_comp_tor"; public ChemCompTorBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterAtomId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_id_1", this); } public StrColumnBuilder enterAtomId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_id_2", this); } public StrColumnBuilder enterAtomId3() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_id_3", this); } public StrColumnBuilder enterAtomId4() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_id_4", this); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "comp_id", this); } } public static class ChemCompTorValueBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "chem_comp_tor_value"; public ChemCompTorValueBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "comp_id", this); } public StrColumnBuilder enterTorId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "tor_id", this); } public FloatColumnBuilder enterAngle() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "angle", this); } public FloatColumnBuilder enterAngleEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "angle_esd", this); } public FloatColumnBuilder enterDist() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "dist", this); } public FloatColumnBuilder enterDistEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "dist_esd", this); } } public static class ChemLinkBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "chem_link"; public ChemLinkBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } } public static class ChemLinkAngleBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "chem_link_angle"; public ChemLinkAngleBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterAtom1CompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_1_comp_id", this); } public StrColumnBuilder enterAtom2CompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_2_comp_id", this); } public StrColumnBuilder enterAtom3CompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_3_comp_id", this); } public StrColumnBuilder enterAtomId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_id_1", this); } public StrColumnBuilder enterAtomId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_id_2", this); } public StrColumnBuilder enterAtomId3() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_id_3", this); } public StrColumnBuilder enterLinkId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "link_id", this); } public FloatColumnBuilder enterValueAngle() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "value_angle", this); } public FloatColumnBuilder enterValueAngleEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "value_angle_esd", this); } public FloatColumnBuilder enterValueDist() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "value_dist", this); } public FloatColumnBuilder enterValueDistEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "value_dist_esd", this); } } public static class ChemLinkBondBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "chem_link_bond"; public ChemLinkBondBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterAtom1CompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_1_comp_id", this); } public StrColumnBuilder enterAtom2CompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_2_comp_id", this); } public StrColumnBuilder enterAtomId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_id_1", this); } public StrColumnBuilder enterAtomId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_id_2", this); } public StrColumnBuilder enterLinkId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "link_id", this); } public FloatColumnBuilder enterValueDist() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "value_dist", this); } public FloatColumnBuilder enterValueDistEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "value_dist_esd", this); } public StrColumnBuilder enterValueOrder() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "value_order", this); } } public static class ChemLinkChirBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "chem_link_chir"; public ChemLinkChirBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterAtomCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_comp_id", this); } public StrColumnBuilder enterAtomId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_id", this); } public StrColumnBuilder enterAtomConfig() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_config", this); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterLinkId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "link_id", this); } public IntColumnBuilder enterNumberAtomsAll() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "number_atoms_all", this); } public IntColumnBuilder enterNumberAtomsNh() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "number_atoms_nh", this); } public StrColumnBuilder enterVolumeFlag() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "volume_flag", this); } public FloatColumnBuilder enterVolumeThree() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "volume_three", this); } public FloatColumnBuilder enterVolumeThreeEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "volume_three_esd", this); } } public static class ChemLinkChirAtomBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "chem_link_chir_atom"; public ChemLinkChirAtomBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterAtomCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_comp_id", this); } public StrColumnBuilder enterAtomId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_id", this); } public StrColumnBuilder enterChirId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "chir_id", this); } public FloatColumnBuilder enterDev() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "dev", this); } } public static class ChemLinkPlaneBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "chem_link_plane"; public ChemLinkPlaneBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterLinkId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "link_id", this); } public IntColumnBuilder enterNumberAtomsAll() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "number_atoms_all", this); } public IntColumnBuilder enterNumberAtomsNh() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "number_atoms_nh", this); } } public static class ChemLinkPlaneAtomBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "chem_link_plane_atom"; public ChemLinkPlaneAtomBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterAtomCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_comp_id", this); } public StrColumnBuilder enterAtomId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_id", this); } public StrColumnBuilder enterPlaneId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "plane_id", this); } } public static class ChemLinkTorBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "chem_link_tor"; public ChemLinkTorBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterAtom1CompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_1_comp_id", this); } public StrColumnBuilder enterAtom2CompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_2_comp_id", this); } public StrColumnBuilder enterAtom3CompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_3_comp_id", this); } public StrColumnBuilder enterAtom4CompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_4_comp_id", this); } public StrColumnBuilder enterAtomId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_id_1", this); } public StrColumnBuilder enterAtomId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_id_2", this); } public StrColumnBuilder enterAtomId3() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_id_3", this); } public StrColumnBuilder enterAtomId4() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_id_4", this); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterLinkId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "link_id", this); } } public static class ChemLinkTorValueBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "chem_link_tor_value"; public ChemLinkTorValueBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterTorId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "tor_id", this); } public FloatColumnBuilder enterAngle() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "angle", this); } public FloatColumnBuilder enterAngleEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "angle_esd", this); } public FloatColumnBuilder enterDist() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "dist", this); } public FloatColumnBuilder enterDistEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "dist_esd", this); } } public static class ChemicalBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "chemical"; public ChemicalBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterEntryId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entry_id", this); } public StrColumnBuilder enterCompoundSource() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "compound_source", this); } public FloatColumnBuilder enterMeltingPoint() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "melting_point", this); } public StrColumnBuilder enterNameCommon() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "name_common", this); } public StrColumnBuilder enterNameMineral() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "name_mineral", this); } public StrColumnBuilder enterNameStructureType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "name_structure_type", this); } public StrColumnBuilder enterNameSystematic() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "name_systematic", this); } public StrColumnBuilder enterAbsoluteConfiguration() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "absolute_configuration", this); } public FloatColumnBuilder enterMeltingPointGt() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "melting_point_gt", this); } public FloatColumnBuilder enterMeltingPointLt() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "melting_point_lt", this); } public StrColumnBuilder enterOpticalRotation() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "optical_rotation", this); } public StrColumnBuilder enterPropertiesBiological() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "properties_biological", this); } public StrColumnBuilder enterPropertiesPhysical() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "properties_physical", this); } public FloatColumnBuilder enterTemperatureDecomposition() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "temperature_decomposition", this); } public FloatColumnBuilder enterTemperatureDecompositionEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "temperature_decomposition_esd", this); } public FloatColumnBuilder enterTemperatureDecompositionGt() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "temperature_decomposition_gt", this); } public FloatColumnBuilder enterTemperatureDecompositionLt() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "temperature_decomposition_lt", this); } public FloatColumnBuilder enterTemperatureSublimation() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "temperature_sublimation", this); } public FloatColumnBuilder enterTemperatureSublimationEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "temperature_sublimation_esd", this); } public FloatColumnBuilder enterTemperatureSublimationGt() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "temperature_sublimation_gt", this); } public FloatColumnBuilder enterTemperatureSublimationLt() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "temperature_sublimation_lt", this); } } public static class ChemicalConnAtomBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "chemical_conn_atom"; public ChemicalConnAtomBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterCharge() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "charge", this); } public FloatColumnBuilder enterDisplayX() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "display_x", this); } public FloatColumnBuilder enterDisplayY() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "display_y", this); } public IntColumnBuilder enterNCA() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "NCA", this); } public IntColumnBuilder enterNH() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "NH", this); } public IntColumnBuilder enterNumber() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "number", this); } public StrColumnBuilder enterTypeSymbol() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "type_symbol", this); } } public static class ChemicalConnBondBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "chemical_conn_bond"; public ChemicalConnBondBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterAtom1() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "atom_1", this); } public IntColumnBuilder enterAtom2() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "atom_2", this); } public StrColumnBuilder enterType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "type", this); } } public static class ChemicalFormulaBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "chemical_formula"; public ChemicalFormulaBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterAnalytical() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "analytical", this); } public StrColumnBuilder enterEntryId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entry_id", this); } public StrColumnBuilder enterIupac() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "iupac", this); } public StrColumnBuilder enterMoiety() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "moiety", this); } public StrColumnBuilder enterStructural() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "structural", this); } public StrColumnBuilder enterSum() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "sum", this); } public FloatColumnBuilder enterWeight() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "weight", this); } public FloatColumnBuilder enterWeightMeas() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "weight_meas", this); } } public static class CitationBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "citation"; public CitationBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterAbstract() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "abstract", this); } public StrColumnBuilder enterAbstractIdCAS() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "abstract_id_CAS", this); } public StrColumnBuilder enterBookIdISBN() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "book_id_ISBN", this); } public StrColumnBuilder enterBookPublisher() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "book_publisher", this); } public StrColumnBuilder enterBookPublisherCity() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "book_publisher_city", this); } public StrColumnBuilder enterBookTitle() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "book_title", this); } public StrColumnBuilder enterCoordinateLinkage() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "coordinate_linkage", this); } public StrColumnBuilder enterCountry() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "country", this); } public IntColumnBuilder enterDatabaseIdMedline() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "database_id_Medline", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterJournalAbbrev() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "journal_abbrev", this); } public StrColumnBuilder enterJournalIdASTM() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "journal_id_ASTM", this); } public StrColumnBuilder enterJournalIdCSD() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "journal_id_CSD", this); } public StrColumnBuilder enterJournalIdISSN() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "journal_id_ISSN", this); } public StrColumnBuilder enterJournalFull() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "journal_full", this); } public StrColumnBuilder enterJournalIssue() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "journal_issue", this); } public StrColumnBuilder enterJournalVolume() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "journal_volume", this); } public StrColumnBuilder enterLanguage() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "language", this); } public StrColumnBuilder enterPageFirst() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "page_first", this); } public StrColumnBuilder enterPageLast() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "page_last", this); } public StrColumnBuilder enterTitle() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "title", this); } public IntColumnBuilder enterYear() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "year", this); } public StrColumnBuilder enterDatabaseIdCSD() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "database_id_CSD", this); } public StrColumnBuilder enterPdbxDatabaseIdDOI() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_database_id_DOI", this); } public IntColumnBuilder enterPdbxDatabaseIdPubMed() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_database_id_PubMed", this); } public StrColumnBuilder enterPdbxDatabaseIdPatent() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_database_id_patent", this); } public StrColumnBuilder enterUnpublishedFlag() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "unpublished_flag", this); } } public static class CitationAuthorBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "citation_author"; public CitationAuthorBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterCitationId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "citation_id", this); } public StrColumnBuilder enterName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "name", this); } public IntColumnBuilder enterOrdinal() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "ordinal", this); } public StrColumnBuilder enterIdentifierORCID() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "identifier_ORCID", this); } } public static class CitationEditorBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "citation_editor"; public CitationEditorBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterCitationId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "citation_id", this); } public StrColumnBuilder enterName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "name", this); } public IntColumnBuilder enterOrdinal() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "ordinal", this); } } public static class ComputingBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "computing"; public ComputingBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterEntryId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entry_id", this); } public StrColumnBuilder enterCellRefinement() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "cell_refinement", this); } public StrColumnBuilder enterDataCollection() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "data_collection", this); } public StrColumnBuilder enterDataReduction() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "data_reduction", this); } public StrColumnBuilder enterMolecularGraphics() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "molecular_graphics", this); } public StrColumnBuilder enterPublicationMaterial() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "publication_material", this); } public StrColumnBuilder enterStructureRefinement() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "structure_refinement", this); } public StrColumnBuilder enterStructureSolution() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "structure_solution", this); } public StrColumnBuilder enterPdbxStructureRefinementMethod() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_structure_refinement_method", this); } public StrColumnBuilder enterPdbxDataReductionIi() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_data_reduction_ii", this); } public StrColumnBuilder enterPdbxDataReductionDs() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_data_reduction_ds", this); } } public static class DatabaseBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "database"; public DatabaseBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterEntryId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entry_id", this); } public StrColumnBuilder enterJournalASTM() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "journal_ASTM", this); } public StrColumnBuilder enterJournalCSD() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "journal_CSD", this); } public StrColumnBuilder enterCSDHistory() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "CSD_history", this); } public StrColumnBuilder enterCodeCAS() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "code_CAS", this); } public StrColumnBuilder enterCodeCSD() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "code_CSD", this); } public StrColumnBuilder enterCodeICSD() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "code_ICSD", this); } public StrColumnBuilder enterCodeMDF() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "code_MDF", this); } public StrColumnBuilder enterCodeNBS() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "code_NBS", this); } public StrColumnBuilder enterCodePDB() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "code_PDB", this); } public StrColumnBuilder enterCodePDF() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "code_PDF", this); } public StrColumnBuilder enterCodeDepnumCcdcFiz() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "code_depnum_ccdc_fiz", this); } public StrColumnBuilder enterCodeDepnumCcdcJournal() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "code_depnum_ccdc_journal", this); } public StrColumnBuilder enterCodeDepnumCcdcArchive() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "code_depnum_ccdc_archive", this); } public StrColumnBuilder enterPdbxCodeNDB() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_code_NDB", this); } public StrColumnBuilder enterPdbxCodePDB() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_code_PDB", this); } public StrColumnBuilder enterPdbxRelatedCodesPDB() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_related_codes_PDB", this); } } public static class Database2Builder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "database_2"; public Database2Builder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterDatabaseId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "database_id", this); } public StrColumnBuilder enterDatabaseCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "database_code", this); } public StrColumnBuilder enterPdbxDatabaseAccession() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_database_accession", this); } public StrColumnBuilder enterPdbxDOI() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_DOI", this); } } public static class DatabasePDBCaveatBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "database_PDB_caveat"; public DatabasePDBCaveatBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterText() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "text", this); } } public static class DatabasePDBMatrixBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "database_PDB_matrix"; public DatabasePDBMatrixBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterEntryId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entry_id", this); } public FloatColumnBuilder enterOrigx11() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "origx[1][1]", this); } public FloatColumnBuilder enterOrigx12() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "origx[1][2]", this); } public FloatColumnBuilder enterOrigx13() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "origx[1][3]", this); } public FloatColumnBuilder enterOrigx21() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "origx[2][1]", this); } public FloatColumnBuilder enterOrigx22() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "origx[2][2]", this); } public FloatColumnBuilder enterOrigx23() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "origx[2][3]", this); } public FloatColumnBuilder enterOrigx31() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "origx[3][1]", this); } public FloatColumnBuilder enterOrigx32() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "origx[3][2]", this); } public FloatColumnBuilder enterOrigx33() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "origx[3][3]", this); } public FloatColumnBuilder enterOrigxVector1() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "origx_vector[1]", this); } public FloatColumnBuilder enterOrigxVector2() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "origx_vector[2]", this); } public FloatColumnBuilder enterOrigxVector3() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "origx_vector[3]", this); } public FloatColumnBuilder enterScale11() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "scale[1][1]", this); } public FloatColumnBuilder enterScale12() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "scale[1][2]", this); } public FloatColumnBuilder enterScale13() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "scale[1][3]", this); } public FloatColumnBuilder enterScale21() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "scale[2][1]", this); } public FloatColumnBuilder enterScale22() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "scale[2][2]", this); } public FloatColumnBuilder enterScale23() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "scale[2][3]", this); } public FloatColumnBuilder enterScale31() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "scale[3][1]", this); } public FloatColumnBuilder enterScale32() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "scale[3][2]", this); } public FloatColumnBuilder enterScale33() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "scale[3][3]", this); } public FloatColumnBuilder enterScaleVector1() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "scale_vector[1]", this); } public FloatColumnBuilder enterScaleVector2() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "scale_vector[2]", this); } public FloatColumnBuilder enterScaleVector3() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "scale_vector[3]", this); } } public static class DatabasePDBRemarkBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "database_PDB_remark"; public DatabasePDBRemarkBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterText() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "text", this); } } public static class DatabasePDBRevBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "database_PDB_rev"; public DatabasePDBRevBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterAuthorName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "author_name", this); } public StrColumnBuilder enterDate() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "date", this); } public StrColumnBuilder enterDateOriginal() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "date_original", this); } public StrColumnBuilder enterModType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "mod_type", this); } public IntColumnBuilder enterNum() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "num", this); } public StrColumnBuilder enterReplacedBy() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "replaced_by", this); } public StrColumnBuilder enterReplaces() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "replaces", this); } public StrColumnBuilder enterStatus() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "status", this); } public StrColumnBuilder enterPdbxRecordRevised1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_record_revised_1", this); } public StrColumnBuilder enterPdbxRecordRevised2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_record_revised_2", this); } public StrColumnBuilder enterPdbxRecordRevised3() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_record_revised_3", this); } public StrColumnBuilder enterPdbxRecordRevised4() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_record_revised_4", this); } } public static class DatabasePDBRevRecordBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "database_PDB_rev_record"; public DatabasePDBRevRecordBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } public IntColumnBuilder enterRevNum() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "rev_num", this); } public StrColumnBuilder enterType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "type", this); } } public static class DatabasePDBTvectBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "database_PDB_tvect"; public DatabasePDBTvectBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public FloatColumnBuilder enterVector1() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "vector[1]", this); } public FloatColumnBuilder enterVector2() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "vector[2]", this); } public FloatColumnBuilder enterVector3() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "vector[3]", this); } } public static class DiffrnBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "diffrn"; public DiffrnBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterAmbientEnvironment() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "ambient_environment", this); } public FloatColumnBuilder enterAmbientTemp() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "ambient_temp", this); } public StrColumnBuilder enterAmbientTempDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "ambient_temp_details", this); } public FloatColumnBuilder enterAmbientTempEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "ambient_temp_esd", this); } public StrColumnBuilder enterCrystalId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "crystal_id", this); } public StrColumnBuilder enterCrystalSupport() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "crystal_support", this); } public StrColumnBuilder enterCrystalTreatment() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "crystal_treatment", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public FloatColumnBuilder enterAmbientPressure() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "ambient_pressure", this); } public FloatColumnBuilder enterAmbientPressureEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "ambient_pressure_esd", this); } public FloatColumnBuilder enterAmbientPressureGt() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "ambient_pressure_gt", this); } public FloatColumnBuilder enterAmbientPressureLt() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "ambient_pressure_lt", this); } public FloatColumnBuilder enterAmbientTempGt() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "ambient_temp_gt", this); } public FloatColumnBuilder enterAmbientTempLt() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "ambient_temp_lt", this); } public StrColumnBuilder enterPdbxSerialCrystalExperiment() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_serial_crystal_experiment", this); } } public static class DiffrnAttenuatorBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "diffrn_attenuator"; public DiffrnAttenuatorBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "code", this); } public FloatColumnBuilder enterScale() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "scale", this); } public StrColumnBuilder enterMaterial() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "material", this); } } public static class DiffrnDetectorBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "diffrn_detector"; public DiffrnDetectorBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } public StrColumnBuilder enterDetector() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "detector", this); } public StrColumnBuilder enterDiffrnId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "diffrn_id", this); } public StrColumnBuilder enterType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "type", this); } public FloatColumnBuilder enterAreaResolMean() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "area_resol_mean", this); } public FloatColumnBuilder enterDtime() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "dtime", this); } public IntColumnBuilder enterPdbxFramesTotal() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_frames_total", this); } public FloatColumnBuilder enterPdbxCollectionTimeTotal() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_collection_time_total", this); } public StrColumnBuilder enterPdbxCollectionDate() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_collection_date", this); } public FloatColumnBuilder enterPdbxFrequency() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_frequency", this); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public IntColumnBuilder enterNumberOfAxes() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "number_of_axes", this); } } public static class DiffrnMeasurementBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "diffrn_measurement"; public DiffrnMeasurementBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterDiffrnId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "diffrn_id", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } public StrColumnBuilder enterDevice() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "device", this); } public StrColumnBuilder enterDeviceDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "device_details", this); } public StrColumnBuilder enterDeviceType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "device_type", this); } public StrColumnBuilder enterMethod() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "method", this); } public StrColumnBuilder enterSpecimenSupport() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "specimen_support", this); } public StrColumnBuilder enterPdbxDate() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_date", this); } } public static class DiffrnOrientMatrixBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "diffrn_orient_matrix"; public DiffrnOrientMatrixBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterDiffrnId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "diffrn_id", this); } public StrColumnBuilder enterType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "type", this); } public FloatColumnBuilder enterUB11() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "UB[1][1]", this); } public FloatColumnBuilder enterUB12() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "UB[1][2]", this); } public FloatColumnBuilder enterUB13() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "UB[1][3]", this); } public FloatColumnBuilder enterUB21() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "UB[2][1]", this); } public FloatColumnBuilder enterUB22() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "UB[2][2]", this); } public FloatColumnBuilder enterUB23() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "UB[2][3]", this); } public FloatColumnBuilder enterUB31() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "UB[3][1]", this); } public FloatColumnBuilder enterUB32() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "UB[3][2]", this); } public FloatColumnBuilder enterUB33() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "UB[3][3]", this); } } public static class DiffrnOrientReflnBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "diffrn_orient_refln"; public DiffrnOrientReflnBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public FloatColumnBuilder enterAngleChi() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "angle_chi", this); } public FloatColumnBuilder enterAngleKappa() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "angle_kappa", this); } public FloatColumnBuilder enterAngleOmega() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "angle_omega", this); } public FloatColumnBuilder enterAnglePhi() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "angle_phi", this); } public FloatColumnBuilder enterAnglePsi() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "angle_psi", this); } public FloatColumnBuilder enterAngleTheta() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "angle_theta", this); } public StrColumnBuilder enterDiffrnId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "diffrn_id", this); } public IntColumnBuilder enterIndexH() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "index_h", this); } public IntColumnBuilder enterIndexK() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "index_k", this); } public IntColumnBuilder enterIndexL() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "index_l", this); } } public static class DiffrnRadiationBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "diffrn_radiation"; public DiffrnRadiationBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterCollimation() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "collimation", this); } public StrColumnBuilder enterDiffrnId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "diffrn_id", this); } public FloatColumnBuilder enterFilterEdge() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "filter_edge", this); } public FloatColumnBuilder enterInhomogeneity() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "inhomogeneity", this); } public StrColumnBuilder enterMonochromator() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "monochromator", this); } public FloatColumnBuilder enterPolarisnNorm() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "polarisn_norm", this); } public FloatColumnBuilder enterPolarisnRatio() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "polarisn_ratio", this); } public StrColumnBuilder enterProbe() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "probe", this); } public StrColumnBuilder enterType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "type", this); } public StrColumnBuilder enterXraySymbol() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "xray_symbol", this); } public StrColumnBuilder enterWavelengthId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "wavelength_id", this); } public StrColumnBuilder enterPdbxMonochromaticOrLaueML() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_monochromatic_or_laue_m_l", this); } public StrColumnBuilder enterPdbxWavelengthList() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_wavelength_list", this); } public StrColumnBuilder enterPdbxWavelength() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_wavelength", this); } public StrColumnBuilder enterPdbxDiffrnProtocol() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_diffrn_protocol", this); } public StrColumnBuilder enterPdbxAnalyzer() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_analyzer", this); } public StrColumnBuilder enterPdbxScatteringType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_scattering_type", this); } } public static class DiffrnRadiationWavelengthBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "diffrn_radiation_wavelength"; public DiffrnRadiationWavelengthBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public FloatColumnBuilder enterWavelength() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "wavelength", this); } public FloatColumnBuilder enterWt() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "wt", this); } } public static class DiffrnReflnBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "diffrn_refln"; public DiffrnReflnBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public FloatColumnBuilder enterAngleChi() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "angle_chi", this); } public FloatColumnBuilder enterAngleKappa() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "angle_kappa", this); } public FloatColumnBuilder enterAngleOmega() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "angle_omega", this); } public FloatColumnBuilder enterAnglePhi() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "angle_phi", this); } public FloatColumnBuilder enterAnglePsi() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "angle_psi", this); } public FloatColumnBuilder enterAngleTheta() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "angle_theta", this); } public StrColumnBuilder enterAttenuatorCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "attenuator_code", this); } public IntColumnBuilder enterCountsBg1() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "counts_bg_1", this); } public IntColumnBuilder enterCountsBg2() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "counts_bg_2", this); } public IntColumnBuilder enterCountsNet() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "counts_net", this); } public IntColumnBuilder enterCountsPeak() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "counts_peak", this); } public IntColumnBuilder enterCountsTotal() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "counts_total", this); } public FloatColumnBuilder enterDetectSlitHoriz() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "detect_slit_horiz", this); } public FloatColumnBuilder enterDetectSlitVert() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "detect_slit_vert", this); } public StrColumnBuilder enterDiffrnId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "diffrn_id", this); } public FloatColumnBuilder enterElapsedTime() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "elapsed_time", this); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public IntColumnBuilder enterIndexH() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "index_h", this); } public IntColumnBuilder enterIndexK() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "index_k", this); } public IntColumnBuilder enterIndexL() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "index_l", this); } public FloatColumnBuilder enterIntensityNet() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "intensity_net", this); } public FloatColumnBuilder enterIntensitySigma() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "intensity_sigma", this); } public StrColumnBuilder enterScaleGroupCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "scale_group_code", this); } public StrColumnBuilder enterScanMode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "scan_mode", this); } public StrColumnBuilder enterScanModeBackgd() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "scan_mode_backgd", this); } public FloatColumnBuilder enterScanRate() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "scan_rate", this); } public FloatColumnBuilder enterScanTimeBackgd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "scan_time_backgd", this); } public FloatColumnBuilder enterScanWidth() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "scan_width", this); } public FloatColumnBuilder enterSintOverLambda() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "sint_over_lambda", this); } public StrColumnBuilder enterStandardCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "standard_code", this); } public FloatColumnBuilder enterWavelength() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "wavelength", this); } public StrColumnBuilder enterWavelengthId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "wavelength_id", this); } public IntColumnBuilder enterPdbxImageId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_image_id", this); } public FloatColumnBuilder enterPdbxScanAngle() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_scan_angle", this); } public StrColumnBuilder enterClassCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "class_code", this); } public FloatColumnBuilder enterIntensityU() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "intensity_u", this); } public FloatColumnBuilder enterPdbxDetectorX() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_detector_x", this); } public FloatColumnBuilder enterPdbxDetectorY() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_detector_y", this); } public FloatColumnBuilder enterPdbxRotationAngle() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_rotation_angle", this); } public FloatColumnBuilder enterPdbxScaleValue() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_scale_value", this); } public StrColumnBuilder enterFrameId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "frame_id", this); } public StrColumnBuilder enterPdbxBatchId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_batch_id", this); } public FloatColumnBuilder enterPdbxDetectorObsFast() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_detector_obs_fast", this); } public FloatColumnBuilder enterPdbxDetectorObsSlow() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_detector_obs_slow", this); } public FloatColumnBuilder enterPdbxDetectorCalcFast() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_detector_calc_fast", this); } public FloatColumnBuilder enterPdbxDetectorCalcSlow() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_detector_calc_slow", this); } public StrColumnBuilder enterPdbxPanelMappingId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_panel_mapping_id", this); } } public static class DiffrnReflnsBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "diffrn_reflns"; public DiffrnReflnsBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public FloatColumnBuilder enterAvREquivalents() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "av_R_equivalents", this); } public FloatColumnBuilder enterAvSigmaIOverNetI() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "av_sigmaI_over_netI", this); } public StrColumnBuilder enterDiffrnId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "diffrn_id", this); } public IntColumnBuilder enterLimitHMax() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "limit_h_max", this); } public IntColumnBuilder enterLimitHMin() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "limit_h_min", this); } public IntColumnBuilder enterLimitKMax() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "limit_k_max", this); } public IntColumnBuilder enterLimitKMin() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "limit_k_min", this); } public IntColumnBuilder enterLimitLMax() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "limit_l_max", this); } public IntColumnBuilder enterLimitLMin() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "limit_l_min", this); } public IntColumnBuilder enterNumber() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "number", this); } public StrColumnBuilder enterReductionProcess() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "reduction_process", this); } public FloatColumnBuilder enterThetaMax() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "theta_max", this); } public FloatColumnBuilder enterThetaMin() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "theta_min", this); } public FloatColumnBuilder enterTransfMatrix11() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "transf_matrix[1][1]", this); } public FloatColumnBuilder enterTransfMatrix12() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "transf_matrix[1][2]", this); } public FloatColumnBuilder enterTransfMatrix13() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "transf_matrix[1][3]", this); } public FloatColumnBuilder enterTransfMatrix21() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "transf_matrix[2][1]", this); } public FloatColumnBuilder enterTransfMatrix22() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "transf_matrix[2][2]", this); } public FloatColumnBuilder enterTransfMatrix23() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "transf_matrix[2][3]", this); } public FloatColumnBuilder enterTransfMatrix31() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "transf_matrix[3][1]", this); } public FloatColumnBuilder enterTransfMatrix32() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "transf_matrix[3][2]", this); } public FloatColumnBuilder enterTransfMatrix33() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "transf_matrix[3][3]", this); } public FloatColumnBuilder enterAvUnetI_netI() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "av_unetI/netI", this); } public FloatColumnBuilder enterPdbxDResLow() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_d_res_low", this); } public FloatColumnBuilder enterPdbxDResHigh() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_d_res_high", this); } public FloatColumnBuilder enterPdbxPercentPossibleObs() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_percent_possible_obs", this); } public FloatColumnBuilder enterPdbxRmergeIObs() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_Rmerge_I_obs", this); } public FloatColumnBuilder enterPdbxRsymValue() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_Rsym_value", this); } public FloatColumnBuilder enterPdbxChiSquared() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_chi_squared", this); } public FloatColumnBuilder enterPdbxRedundancy() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_redundancy", this); } public IntColumnBuilder enterPdbxRejects() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_rejects", this); } public FloatColumnBuilder enterPdbxObservedCriterion() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_observed_criterion", this); } public IntColumnBuilder enterPdbxNumberObs() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_number_obs", this); } } public static class DiffrnScaleGroupBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "diffrn_scale_group"; public DiffrnScaleGroupBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "code", this); } public FloatColumnBuilder enterINet() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "I_net", this); } } public static class DiffrnSourceBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "diffrn_source"; public DiffrnSourceBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public FloatColumnBuilder enterCurrent() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "current", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } public StrColumnBuilder enterDiffrnId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "diffrn_id", this); } public FloatColumnBuilder enterPower() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "power", this); } public StrColumnBuilder enterSize() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "size", this); } public StrColumnBuilder enterSource() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "source", this); } public StrColumnBuilder enterTarget() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "target", this); } public StrColumnBuilder enterType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "type", this); } public FloatColumnBuilder enterVoltage() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "voltage", this); } public FloatColumnBuilder enterTake_offAngle() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "take-off_angle", this); } public StrColumnBuilder enterPdbxWavelengthList() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_wavelength_list", this); } public StrColumnBuilder enterPdbxWavelength() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_wavelength", this); } public StrColumnBuilder enterPdbxSynchrotronBeamline() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_synchrotron_beamline", this); } public StrColumnBuilder enterPdbxSynchrotronSite() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_synchrotron_site", this); } public StrColumnBuilder enterPdbxSynchrotronYN() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_synchrotron_y_n", this); } public StrColumnBuilder enterPdbxSourceSpecificBeamline() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_source_specific_beamline", this); } } public static class DiffrnStandardReflnBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "diffrn_standard_refln"; public DiffrnStandardReflnBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "code", this); } public StrColumnBuilder enterDiffrnId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "diffrn_id", this); } public IntColumnBuilder enterIndexH() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "index_h", this); } public IntColumnBuilder enterIndexK() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "index_k", this); } public IntColumnBuilder enterIndexL() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "index_l", this); } } public static class DiffrnStandardsBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "diffrn_standards"; public DiffrnStandardsBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterDiffrnId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "diffrn_id", this); } public FloatColumnBuilder enterDecay() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "decay_%", this); } public IntColumnBuilder enterIntervalCount() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "interval_count", this); } public FloatColumnBuilder enterIntervalTime() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "interval_time", this); } public IntColumnBuilder enterNumber() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "number", this); } public FloatColumnBuilder enterScaleSigma() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "scale_sigma", this); } public FloatColumnBuilder enterScaleU() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "scale_u", this); } } public static class EntityBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "entity"; public EntityBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } public FloatColumnBuilder enterFormulaWeight() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "formula_weight", this); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterSrcMethod() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "src_method", this); } public StrColumnBuilder enterType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "type", this); } public StrColumnBuilder enterPdbxDescription() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_description", this); } public IntColumnBuilder enterPdbxNumberOfMolecules() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_number_of_molecules", this); } public StrColumnBuilder enterPdbxParentEntityId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_parent_entity_id", this); } public StrColumnBuilder enterPdbxMutation() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_mutation", this); } public StrColumnBuilder enterPdbxFragment() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_fragment", this); } public StrColumnBuilder enterPdbxEc() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_ec", this); } public StrColumnBuilder enterPdbxModification() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_modification", this); } public FloatColumnBuilder enterPdbxFormulaWeightExptl() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_formula_weight_exptl", this); } public StrColumnBuilder enterPdbxFormulaWeightExptlMethod() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_formula_weight_exptl_method", this); } public StrColumnBuilder enterPdbxTargetId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_target_id", this); } public FloatColumnBuilder enterPdbxEntitiesPerBiologicalUnit() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_entities_per_biological_unit", this); } } public static class EntityKeywordsBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "entity_keywords"; public EntityKeywordsBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterEntityId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entity_id", this); } public StrColumnBuilder enterText() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "text", this); } public StrColumnBuilder enterPdbxMutation() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_mutation", this); } public StrColumnBuilder enterPdbxFragment() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_fragment", this); } public StrColumnBuilder enterPdbxEc() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_ec", this); } public StrColumnBuilder enterPdbxAntibodyIsotype() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_antibody_isotype", this); } } public static class EntityLinkBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "entity_link"; public EntityLinkBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterLinkId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "link_id", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } public StrColumnBuilder enterEntityId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entity_id_1", this); } public StrColumnBuilder enterEntityId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entity_id_2", this); } public IntColumnBuilder enterEntitySeqNum1() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "entity_seq_num_1", this); } public IntColumnBuilder enterEntitySeqNum2() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "entity_seq_num_2", this); } } public static class EntityNameComBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "entity_name_com"; public EntityNameComBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterEntityId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entity_id", this); } public StrColumnBuilder enterName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "name", this); } public StrColumnBuilder enterPdbxProvenance() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_provenance", this); } } public static class EntityNameSysBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "entity_name_sys"; public EntityNameSysBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterEntityId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entity_id", this); } public StrColumnBuilder enterName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "name", this); } public StrColumnBuilder enterSystem() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "system", this); } } public static class EntityPolyBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "entity_poly"; public EntityPolyBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterEntityId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entity_id", this); } public StrColumnBuilder enterNstdChirality() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "nstd_chirality", this); } public StrColumnBuilder enterNstdLinkage() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "nstd_linkage", this); } public StrColumnBuilder enterNstdMonomer() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "nstd_monomer", this); } public IntColumnBuilder enterNumberOfMonomers() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "number_of_monomers", this); } public StrColumnBuilder enterType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "type", this); } public StrColumnBuilder enterTypeDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "type_details", this); } public StrColumnBuilder enterPdbxStrandId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_strand_id", this); } public StrColumnBuilder enterPdbxSeqOneLetterCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_seq_one_letter_code", this); } public StrColumnBuilder enterPdbxSeqOneLetterCodeCan() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_seq_one_letter_code_can", this); } public StrColumnBuilder enterPdbxTargetIdentifier() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_target_identifier", this); } public StrColumnBuilder enterPdbxSeqOneLetterCodeSample() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_seq_one_letter_code_sample", this); } public StrColumnBuilder enterPdbxExplicitLinkingFlag() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_explicit_linking_flag", this); } public StrColumnBuilder enterPdbxSequenceEvidenceCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_sequence_evidence_code", this); } public StrColumnBuilder enterPdbxBuildSelfReference() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_build_self_reference", this); } public StrColumnBuilder enterPdbxNTerminalSeqOneLetterCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_N_terminal_seq_one_letter_code", this); } public StrColumnBuilder enterPdbxCTerminalSeqOneLetterCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_C_terminal_seq_one_letter_code", this); } public StrColumnBuilder enterPdbxSeqThreeLetterCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_seq_three_letter_code", this); } public StrColumnBuilder enterPdbxSeqDbName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_seq_db_name", this); } public StrColumnBuilder enterPdbxSeqDbId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_seq_db_id", this); } public IntColumnBuilder enterPdbxSeqAlignBegin() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_seq_align_begin", this); } public IntColumnBuilder enterPdbxSeqAlignEnd() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_seq_align_end", this); } } public static class EntityPolySeqBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "entity_poly_seq"; public EntityPolySeqBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterEntityId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entity_id", this); } public StrColumnBuilder enterHetero() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "hetero", this); } public StrColumnBuilder enterMonId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "mon_id", this); } public IntColumnBuilder enterNum() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "num", this); } } public static class EntryBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "entry"; public EntryBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterPdbxDOI() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_DOI", this); } public StrColumnBuilder enterMaCollectionId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "ma_collection_id", this); } } public static class EntryLinkBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "entry_link"; public EntryLinkBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterEntryId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entry_id", this); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } } public static class ExptlBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "exptl"; public ExptlBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public FloatColumnBuilder enterAbsorptCoefficientMu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "absorpt_coefficient_mu", this); } public FloatColumnBuilder enterAbsorptCorrectionTMax() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "absorpt_correction_T_max", this); } public FloatColumnBuilder enterAbsorptCorrectionTMin() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "absorpt_correction_T_min", this); } public StrColumnBuilder enterAbsorptCorrectionType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "absorpt_correction_type", this); } public StrColumnBuilder enterAbsorptProcessDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "absorpt_process_details", this); } public StrColumnBuilder enterEntryId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entry_id", this); } public IntColumnBuilder enterCrystalsNumber() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "crystals_number", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } public StrColumnBuilder enterMethod() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "method", this); } public StrColumnBuilder enterMethodDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "method_details", this); } } public static class ExptlCrystalBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "exptl_crystal"; public ExptlCrystalBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterColour() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "colour", this); } public FloatColumnBuilder enterDensityDiffrn() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "density_diffrn", this); } public FloatColumnBuilder enterDensityMatthews() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "density_Matthews", this); } public StrColumnBuilder enterDensityMethod() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "density_method", this); } public FloatColumnBuilder enterDensityPercentSol() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "density_percent_sol", this); } public StrColumnBuilder enterDescription() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "description", this); } public IntColumnBuilder enterF000() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "F_000", this); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterPreparation() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "preparation", this); } public FloatColumnBuilder enterSizeMax() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "size_max", this); } public FloatColumnBuilder enterSizeMid() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "size_mid", this); } public FloatColumnBuilder enterSizeMin() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "size_min", this); } public FloatColumnBuilder enterSizeRad() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "size_rad", this); } public StrColumnBuilder enterColourLustre() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "colour_lustre", this); } public StrColumnBuilder enterColourModifier() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "colour_modifier", this); } public StrColumnBuilder enterColourPrimary() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "colour_primary", this); } public FloatColumnBuilder enterDensityMeas() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "density_meas", this); } public FloatColumnBuilder enterDensityMeasEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "density_meas_esd", this); } public FloatColumnBuilder enterDensityMeasGt() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "density_meas_gt", this); } public FloatColumnBuilder enterDensityMeasLt() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "density_meas_lt", this); } public FloatColumnBuilder enterDensityMeasTemp() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "density_meas_temp", this); } public FloatColumnBuilder enterDensityMeasTempEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "density_meas_temp_esd", this); } public FloatColumnBuilder enterDensityMeasTempGt() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "density_meas_temp_gt", this); } public FloatColumnBuilder enterDensityMeasTempLt() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "density_meas_temp_lt", this); } public StrColumnBuilder enterPdbxCrystalImageUrl() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_crystal_image_url", this); } public StrColumnBuilder enterPdbxCrystalImageFormat() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_crystal_image_format", this); } public FloatColumnBuilder enterPdbxMosaicity() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_mosaicity", this); } public FloatColumnBuilder enterPdbxMosaicityEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_mosaicity_esd", this); } public StrColumnBuilder enterPdbxCrystalImage() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_crystal_image", this); } public StrColumnBuilder enterPdbxX_rayImage() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_x-ray_image", this); } public StrColumnBuilder enterPdbxX_rayImageType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_x-ray_image_type", this); } public FloatColumnBuilder enterPdbxCrystalDiffrnLimit() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_crystal_diffrn_limit", this); } public FloatColumnBuilder enterPdbxCrystalDiffrnLifetime() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_crystal_diffrn_lifetime", this); } public FloatColumnBuilder enterPdbxCrystalDirection1() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_crystal_direction_1", this); } public FloatColumnBuilder enterPdbxCrystalDirection2() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_crystal_direction_2", this); } public FloatColumnBuilder enterPdbxCrystalDirection3() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_crystal_direction_3", this); } public StrColumnBuilder enterPdbxMosaicMethod() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_mosaic_method", this); } public FloatColumnBuilder enterPdbxMosaicBlockSize() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_mosaic_block_size", this); } public FloatColumnBuilder enterPdbxMosaicBlockSizeEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_mosaic_block_size_esd", this); } } public static class ExptlCrystalFaceBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "exptl_crystal_face"; public ExptlCrystalFaceBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterCrystalId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "crystal_id", this); } public FloatColumnBuilder enterDiffrChi() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "diffr_chi", this); } public FloatColumnBuilder enterDiffrKappa() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "diffr_kappa", this); } public FloatColumnBuilder enterDiffrPhi() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "diffr_phi", this); } public FloatColumnBuilder enterDiffrPsi() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "diffr_psi", this); } public IntColumnBuilder enterIndexH() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "index_h", this); } public IntColumnBuilder enterIndexK() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "index_k", this); } public IntColumnBuilder enterIndexL() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "index_l", this); } public FloatColumnBuilder enterPerpDist() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "perp_dist", this); } } public static class ExptlCrystalGrowBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "exptl_crystal_grow"; public ExptlCrystalGrowBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterApparatus() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "apparatus", this); } public StrColumnBuilder enterAtmosphere() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atmosphere", this); } public StrColumnBuilder enterCrystalId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "crystal_id", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } public StrColumnBuilder enterMethod() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "method", this); } public StrColumnBuilder enterMethodRef() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "method_ref", this); } public FloatColumnBuilder enterPH() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pH", this); } public FloatColumnBuilder enterPressure() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pressure", this); } public FloatColumnBuilder enterPressureEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pressure_esd", this); } public StrColumnBuilder enterSeeding() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "seeding", this); } public StrColumnBuilder enterSeedingRef() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "seeding_ref", this); } public StrColumnBuilder enterTempDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "temp_details", this); } public FloatColumnBuilder enterTempEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "temp_esd", this); } public StrColumnBuilder enterTime() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "time", this); } public StrColumnBuilder enterPdbxDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_details", this); } public StrColumnBuilder enterPdbxPHRange() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_pH_range", this); } public FloatColumnBuilder enterTemp() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "temp", this); } } public static class ExptlCrystalGrowCompBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "exptl_crystal_grow_comp"; public ExptlCrystalGrowCompBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterConc() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "conc", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } public StrColumnBuilder enterCrystalId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "crystal_id", this); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "name", this); } public StrColumnBuilder enterSolId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "sol_id", this); } public StrColumnBuilder enterVolume() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "volume", this); } public StrColumnBuilder enterPdbxConcFinal() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_conc_final", this); } public StrColumnBuilder enterPdbxBath() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_bath", this); } public StrColumnBuilder enterPdbxSalt() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_salt", this); } public StrColumnBuilder enterPdbxSoakSalt() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_soak_salt", this); } public StrColumnBuilder enterPdbxSoakSolv() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_soak_solv", this); } public StrColumnBuilder enterPdbxSolv() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_solv", this); } } public static class GeomBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "geom"; public GeomBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterEntryId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entry_id", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } } public static class GeomAngleBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "geom_angle"; public GeomAngleBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterAtomSiteId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_id_1", this); } public StrColumnBuilder enterAtomSiteLabelAltId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_label_alt_id_1", this); } public StrColumnBuilder enterAtomSiteLabelAtomId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_label_atom_id_1", this); } public StrColumnBuilder enterAtomSiteLabelCompId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_label_comp_id_1", this); } public IntColumnBuilder enterAtomSiteLabelSeqId1() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_label_seq_id_1", this); } public StrColumnBuilder enterAtomSiteLabelAsymId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_label_asym_id_1", this); } public StrColumnBuilder enterAtomSiteId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_id_2", this); } public StrColumnBuilder enterAtomSiteLabelAltId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_label_alt_id_2", this); } public StrColumnBuilder enterAtomSiteLabelAtomId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_label_atom_id_2", this); } public StrColumnBuilder enterAtomSiteLabelCompId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_label_comp_id_2", this); } public IntColumnBuilder enterAtomSiteLabelSeqId2() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_label_seq_id_2", this); } public StrColumnBuilder enterAtomSiteLabelAsymId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_label_asym_id_2", this); } public StrColumnBuilder enterAtomSiteId3() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_id_3", this); } public StrColumnBuilder enterAtomSiteLabelAltId3() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_label_alt_id_3", this); } public StrColumnBuilder enterAtomSiteLabelAtomId3() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_label_atom_id_3", this); } public StrColumnBuilder enterAtomSiteLabelCompId3() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_label_comp_id_3", this); } public IntColumnBuilder enterAtomSiteLabelSeqId3() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_label_seq_id_3", this); } public StrColumnBuilder enterAtomSiteLabelAsymId3() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_label_asym_id_3", this); } public StrColumnBuilder enterAtomSiteAuthAsymId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_auth_asym_id_1", this); } public StrColumnBuilder enterAtomSiteAuthAtomId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_auth_atom_id_1", this); } public StrColumnBuilder enterAtomSiteAuthCompId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_auth_comp_id_1", this); } public StrColumnBuilder enterAtomSiteAuthSeqId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_auth_seq_id_1", this); } public StrColumnBuilder enterAtomSiteAuthAtomId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_auth_atom_id_2", this); } public StrColumnBuilder enterAtomSiteAuthAsymId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_auth_asym_id_2", this); } public StrColumnBuilder enterAtomSiteAuthCompId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_auth_comp_id_2", this); } public StrColumnBuilder enterAtomSiteAuthSeqId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_auth_seq_id_2", this); } public StrColumnBuilder enterAtomSiteAuthAtomId3() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_auth_atom_id_3", this); } public StrColumnBuilder enterAtomSiteAuthAsymId3() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_auth_asym_id_3", this); } public StrColumnBuilder enterAtomSiteAuthCompId3() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_auth_comp_id_3", this); } public StrColumnBuilder enterAtomSiteAuthSeqId3() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_auth_seq_id_3", this); } public StrColumnBuilder enterPublFlag() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "publ_flag", this); } public StrColumnBuilder enterSiteSymmetry1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "site_symmetry_1", this); } public StrColumnBuilder enterSiteSymmetry2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "site_symmetry_2", this); } public StrColumnBuilder enterSiteSymmetry3() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "site_symmetry_3", this); } public FloatColumnBuilder enterValue() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "value", this); } public FloatColumnBuilder enterValueEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "value_esd", this); } public StrColumnBuilder enterPdbxAtomSitePDBInsCode1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_atom_site_PDB_ins_code_1", this); } public StrColumnBuilder enterPdbxAtomSitePDBInsCode2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_atom_site_PDB_ins_code_2", this); } public StrColumnBuilder enterPdbxAtomSitePDBInsCode3() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_atom_site_PDB_ins_code_3", this); } public IntColumnBuilder enterPdbxPDBModelNum() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_PDB_model_num", this); } } public static class GeomBondBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "geom_bond"; public GeomBondBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterAtomSiteId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_id_1", this); } public StrColumnBuilder enterAtomSiteLabelAltId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_label_alt_id_1", this); } public StrColumnBuilder enterAtomSiteLabelAtomId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_label_atom_id_1", this); } public StrColumnBuilder enterAtomSiteLabelCompId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_label_comp_id_1", this); } public IntColumnBuilder enterAtomSiteLabelSeqId1() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_label_seq_id_1", this); } public StrColumnBuilder enterAtomSiteLabelAsymId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_label_asym_id_1", this); } public StrColumnBuilder enterAtomSiteId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_id_2", this); } public StrColumnBuilder enterAtomSiteLabelAltId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_label_alt_id_2", this); } public StrColumnBuilder enterAtomSiteLabelAtomId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_label_atom_id_2", this); } public StrColumnBuilder enterAtomSiteLabelCompId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_label_comp_id_2", this); } public IntColumnBuilder enterAtomSiteLabelSeqId2() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_label_seq_id_2", this); } public StrColumnBuilder enterAtomSiteLabelAsymId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_label_asym_id_2", this); } public StrColumnBuilder enterAtomSiteAuthAtomId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_auth_atom_id_1", this); } public StrColumnBuilder enterAtomSiteAuthAsymId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_auth_asym_id_1", this); } public StrColumnBuilder enterAtomSiteAuthCompId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_auth_comp_id_1", this); } public StrColumnBuilder enterAtomSiteAuthSeqId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_auth_seq_id_1", this); } public StrColumnBuilder enterAtomSiteAuthAtomId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_auth_atom_id_2", this); } public StrColumnBuilder enterAtomSiteAuthAsymId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_auth_asym_id_2", this); } public StrColumnBuilder enterAtomSiteAuthCompId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_auth_comp_id_2", this); } public StrColumnBuilder enterAtomSiteAuthSeqId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_auth_seq_id_2", this); } public FloatColumnBuilder enterDist() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "dist", this); } public FloatColumnBuilder enterDistEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "dist_esd", this); } public StrColumnBuilder enterPublFlag() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "publ_flag", this); } public StrColumnBuilder enterSiteSymmetry1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "site_symmetry_1", this); } public StrColumnBuilder enterSiteSymmetry2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "site_symmetry_2", this); } public IntColumnBuilder enterValence() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "valence", this); } public StrColumnBuilder enterPdbxAtomSitePDBInsCode1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_atom_site_PDB_ins_code_1", this); } public StrColumnBuilder enterPdbxAtomSitePDBInsCode2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_atom_site_PDB_ins_code_2", this); } public IntColumnBuilder enterPdbxPDBModelNum() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_PDB_model_num", this); } } public static class GeomContactBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "geom_contact"; public GeomContactBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterAtomSiteId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_id_1", this); } public StrColumnBuilder enterAtomSiteLabelAltId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_label_alt_id_1", this); } public StrColumnBuilder enterAtomSiteLabelAtomId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_label_atom_id_1", this); } public StrColumnBuilder enterAtomSiteLabelCompId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_label_comp_id_1", this); } public IntColumnBuilder enterAtomSiteLabelSeqId1() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_label_seq_id_1", this); } public StrColumnBuilder enterAtomSiteLabelAsymId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_label_asym_id_1", this); } public StrColumnBuilder enterAtomSiteId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_id_2", this); } public StrColumnBuilder enterAtomSiteLabelAltId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_label_alt_id_2", this); } public StrColumnBuilder enterAtomSiteLabelAtomId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_label_atom_id_2", this); } public StrColumnBuilder enterAtomSiteLabelCompId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_label_comp_id_2", this); } public IntColumnBuilder enterAtomSiteLabelSeqId2() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_label_seq_id_2", this); } public StrColumnBuilder enterAtomSiteLabelAsymId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_label_asym_id_2", this); } public StrColumnBuilder enterAtomSiteAuthAtomId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_auth_atom_id_1", this); } public StrColumnBuilder enterAtomSiteAuthAsymId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_auth_asym_id_1", this); } public StrColumnBuilder enterAtomSiteAuthCompId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_auth_comp_id_1", this); } public StrColumnBuilder enterAtomSiteAuthSeqId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_auth_seq_id_1", this); } public StrColumnBuilder enterAtomSiteAuthAtomId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_auth_atom_id_2", this); } public StrColumnBuilder enterAtomSiteAuthAsymId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_auth_asym_id_2", this); } public StrColumnBuilder enterAtomSiteAuthCompId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_auth_comp_id_2", this); } public StrColumnBuilder enterAtomSiteAuthSeqId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_auth_seq_id_2", this); } public FloatColumnBuilder enterDist() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "dist", this); } public FloatColumnBuilder enterDistEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "dist_esd", this); } public StrColumnBuilder enterPublFlag() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "publ_flag", this); } public StrColumnBuilder enterSiteSymmetry1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "site_symmetry_1", this); } public StrColumnBuilder enterSiteSymmetry2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "site_symmetry_2", this); } public StrColumnBuilder enterPdbxAtomSitePDBInsCode1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_atom_site_PDB_ins_code_1", this); } public StrColumnBuilder enterPdbxAtomSitePDBInsCode2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_atom_site_PDB_ins_code_2", this); } public IntColumnBuilder enterPdbxPDBModelNum() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_PDB_model_num", this); } } public static class GeomHbondBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "geom_hbond"; public GeomHbondBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public FloatColumnBuilder enterAngleDHA() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "angle_DHA", this); } public FloatColumnBuilder enterAngleDHAEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "angle_DHA_esd", this); } public StrColumnBuilder enterAtomSiteIdA() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_id_A", this); } public StrColumnBuilder enterAtomSiteLabelAltIdA() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_label_alt_id_A", this); } public StrColumnBuilder enterAtomSiteLabelAsymIdA() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_label_asym_id_A", this); } public StrColumnBuilder enterAtomSiteLabelAtomIdA() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_label_atom_id_A", this); } public StrColumnBuilder enterAtomSiteLabelCompIdA() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_label_comp_id_A", this); } public IntColumnBuilder enterAtomSiteLabelSeqIdA() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_label_seq_id_A", this); } public StrColumnBuilder enterAtomSiteIdD() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_id_D", this); } public StrColumnBuilder enterAtomSiteLabelAltIdD() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_label_alt_id_D", this); } public StrColumnBuilder enterAtomSiteLabelAsymIdD() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_label_asym_id_D", this); } public StrColumnBuilder enterAtomSiteLabelAtomIdD() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_label_atom_id_D", this); } public StrColumnBuilder enterAtomSiteLabelCompIdD() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_label_comp_id_D", this); } public IntColumnBuilder enterAtomSiteLabelSeqIdD() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_label_seq_id_D", this); } public StrColumnBuilder enterAtomSiteIdH() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_id_H", this); } public StrColumnBuilder enterAtomSiteLabelAltIdH() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_label_alt_id_H", this); } public StrColumnBuilder enterAtomSiteLabelAsymIdH() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_label_asym_id_H", this); } public StrColumnBuilder enterAtomSiteLabelAtomIdH() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_label_atom_id_H", this); } public StrColumnBuilder enterAtomSiteLabelCompIdH() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_label_comp_id_H", this); } public IntColumnBuilder enterAtomSiteLabelSeqIdH() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_label_seq_id_H", this); } public StrColumnBuilder enterAtomSiteAuthAsymIdA() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_auth_asym_id_A", this); } public StrColumnBuilder enterAtomSiteAuthAtomIdA() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_auth_atom_id_A", this); } public StrColumnBuilder enterAtomSiteAuthCompIdA() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_auth_comp_id_A", this); } public StrColumnBuilder enterAtomSiteAuthSeqIdA() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_auth_seq_id_A", this); } public StrColumnBuilder enterAtomSiteAuthAsymIdD() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_auth_asym_id_D", this); } public StrColumnBuilder enterAtomSiteAuthAtomIdD() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_auth_atom_id_D", this); } public StrColumnBuilder enterAtomSiteAuthCompIdD() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_auth_comp_id_D", this); } public StrColumnBuilder enterAtomSiteAuthSeqIdD() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_auth_seq_id_D", this); } public StrColumnBuilder enterAtomSiteAuthAsymIdH() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_auth_asym_id_H", this); } public StrColumnBuilder enterAtomSiteAuthAtomIdH() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_auth_atom_id_H", this); } public StrColumnBuilder enterAtomSiteAuthCompIdH() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_auth_comp_id_H", this); } public StrColumnBuilder enterAtomSiteAuthSeqIdH() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_auth_seq_id_H", this); } public FloatColumnBuilder enterDistDA() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "dist_DA", this); } public FloatColumnBuilder enterDistDAEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "dist_DA_esd", this); } public FloatColumnBuilder enterDistDH() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "dist_DH", this); } public FloatColumnBuilder enterDistDHEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "dist_DH_esd", this); } public FloatColumnBuilder enterDistHA() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "dist_HA", this); } public FloatColumnBuilder enterDistHAEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "dist_HA_esd", this); } public StrColumnBuilder enterPublFlag() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "publ_flag", this); } public StrColumnBuilder enterSiteSymmetryA() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "site_symmetry_A", this); } public StrColumnBuilder enterSiteSymmetryD() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "site_symmetry_D", this); } public StrColumnBuilder enterSiteSymmetryH() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "site_symmetry_H", this); } } public static class GeomTorsionBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "geom_torsion"; public GeomTorsionBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterAtomSiteId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_id_1", this); } public StrColumnBuilder enterAtomSiteLabelAltId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_label_alt_id_1", this); } public StrColumnBuilder enterAtomSiteLabelAtomId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_label_atom_id_1", this); } public StrColumnBuilder enterAtomSiteLabelCompId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_label_comp_id_1", this); } public IntColumnBuilder enterAtomSiteLabelSeqId1() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_label_seq_id_1", this); } public StrColumnBuilder enterAtomSiteLabelAsymId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_label_asym_id_1", this); } public StrColumnBuilder enterAtomSiteId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_id_2", this); } public StrColumnBuilder enterAtomSiteLabelAltId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_label_alt_id_2", this); } public StrColumnBuilder enterAtomSiteLabelAtomId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_label_atom_id_2", this); } public StrColumnBuilder enterAtomSiteLabelCompId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_label_comp_id_2", this); } public IntColumnBuilder enterAtomSiteLabelSeqId2() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_label_seq_id_2", this); } public StrColumnBuilder enterAtomSiteLabelAsymId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_label_asym_id_2", this); } public StrColumnBuilder enterAtomSiteId3() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_id_3", this); } public StrColumnBuilder enterAtomSiteLabelAltId3() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_label_alt_id_3", this); } public StrColumnBuilder enterAtomSiteLabelAtomId3() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_label_atom_id_3", this); } public StrColumnBuilder enterAtomSiteLabelCompId3() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_label_comp_id_3", this); } public IntColumnBuilder enterAtomSiteLabelSeqId3() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_label_seq_id_3", this); } public StrColumnBuilder enterAtomSiteLabelAsymId3() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_label_asym_id_3", this); } public StrColumnBuilder enterAtomSiteId4() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_id_4", this); } public StrColumnBuilder enterAtomSiteLabelAltId4() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_label_alt_id_4", this); } public StrColumnBuilder enterAtomSiteLabelAtomId4() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_label_atom_id_4", this); } public StrColumnBuilder enterAtomSiteLabelCompId4() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_label_comp_id_4", this); } public IntColumnBuilder enterAtomSiteLabelSeqId4() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_label_seq_id_4", this); } public StrColumnBuilder enterAtomSiteLabelAsymId4() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_label_asym_id_4", this); } public StrColumnBuilder enterAtomSiteAuthAtomId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_auth_atom_id_1", this); } public StrColumnBuilder enterAtomSiteAuthAsymId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_auth_asym_id_1", this); } public StrColumnBuilder enterAtomSiteAuthCompId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_auth_comp_id_1", this); } public StrColumnBuilder enterAtomSiteAuthSeqId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_auth_seq_id_1", this); } public StrColumnBuilder enterAtomSiteAuthAtomId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_auth_atom_id_2", this); } public StrColumnBuilder enterAtomSiteAuthAsymId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_auth_asym_id_2", this); } public StrColumnBuilder enterAtomSiteAuthCompId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_auth_comp_id_2", this); } public StrColumnBuilder enterAtomSiteAuthSeqId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_auth_seq_id_2", this); } public StrColumnBuilder enterAtomSiteAuthAtomId3() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_auth_atom_id_3", this); } public StrColumnBuilder enterAtomSiteAuthAsymId3() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_auth_asym_id_3", this); } public StrColumnBuilder enterAtomSiteAuthCompId3() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_auth_comp_id_3", this); } public StrColumnBuilder enterAtomSiteAuthSeqId3() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_auth_seq_id_3", this); } public StrColumnBuilder enterAtomSiteAuthAtomId4() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_auth_atom_id_4", this); } public StrColumnBuilder enterAtomSiteAuthAsymId4() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_auth_asym_id_4", this); } public StrColumnBuilder enterAtomSiteAuthCompId4() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_auth_comp_id_4", this); } public StrColumnBuilder enterAtomSiteAuthSeqId4() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_auth_seq_id_4", this); } public StrColumnBuilder enterPublFlag() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "publ_flag", this); } public StrColumnBuilder enterSiteSymmetry1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "site_symmetry_1", this); } public StrColumnBuilder enterSiteSymmetry2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "site_symmetry_2", this); } public StrColumnBuilder enterSiteSymmetry3() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "site_symmetry_3", this); } public StrColumnBuilder enterSiteSymmetry4() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "site_symmetry_4", this); } public FloatColumnBuilder enterValue() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "value", this); } public FloatColumnBuilder enterValueEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "value_esd", this); } public StrColumnBuilder enterPdbxAtomSitePDBInsCode1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_atom_site_PDB_ins_code_1", this); } public StrColumnBuilder enterPdbxAtomSitePDBInsCode2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_atom_site_PDB_ins_code_2", this); } public StrColumnBuilder enterPdbxAtomSitePDBInsCode3() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_atom_site_PDB_ins_code_3", this); } public StrColumnBuilder enterPdbxAtomSitePDBInsCode4() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_atom_site_PDB_ins_code_4", this); } public IntColumnBuilder enterPdbxPDBModelNum() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_PDB_model_num", this); } } public static class JournalBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "journal"; public JournalBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterEntryId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entry_id", this); } public StrColumnBuilder enterCodenASTM() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "coden_ASTM", this); } public StrColumnBuilder enterCodenCambridge() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "coden_Cambridge", this); } public StrColumnBuilder enterCoeditorAddress() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "coeditor_address", this); } public StrColumnBuilder enterCoeditorCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "coeditor_code", this); } public StrColumnBuilder enterCoeditorEmail() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "coeditor_email", this); } public StrColumnBuilder enterCoeditorFax() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "coeditor_fax", this); } public StrColumnBuilder enterCoeditorName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "coeditor_name", this); } public StrColumnBuilder enterCoeditorNotes() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "coeditor_notes", this); } public StrColumnBuilder enterCoeditorPhone() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "coeditor_phone", this); } public StrColumnBuilder enterDataValidationNumber() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "data_validation_number", this); } public StrColumnBuilder enterDateAccepted() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "date_accepted", this); } public StrColumnBuilder enterDateFromCoeditor() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "date_from_coeditor", this); } public StrColumnBuilder enterDateToCoeditor() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "date_to_coeditor", this); } public StrColumnBuilder enterDatePrintersFinal() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "date_printers_final", this); } public StrColumnBuilder enterDatePrintersFirst() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "date_printers_first", this); } public StrColumnBuilder enterDateProofsIn() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "date_proofs_in", this); } public StrColumnBuilder enterDateProofsOut() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "date_proofs_out", this); } public StrColumnBuilder enterDateRecdCopyright() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "date_recd_copyright", this); } public StrColumnBuilder enterDateRecdElectronic() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "date_recd_electronic", this); } public StrColumnBuilder enterDateRecdHardCopy() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "date_recd_hard_copy", this); } public StrColumnBuilder enterIssue() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "issue", this); } public StrColumnBuilder enterLanguage() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "language", this); } public StrColumnBuilder enterNameFull() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "name_full", this); } public StrColumnBuilder enterPageFirst() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "page_first", this); } public StrColumnBuilder enterPageLast() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "page_last", this); } public StrColumnBuilder enterPaperCategory() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "paper_category", this); } public StrColumnBuilder enterSupplPublNumber() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "suppl_publ_number", this); } public StrColumnBuilder enterSupplPublPages() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "suppl_publ_pages", this); } public StrColumnBuilder enterTecheditorAddress() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "techeditor_address", this); } public StrColumnBuilder enterTecheditorCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "techeditor_code", this); } public StrColumnBuilder enterTecheditorEmail() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "techeditor_email", this); } public StrColumnBuilder enterTecheditorFax() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "techeditor_fax", this); } public StrColumnBuilder enterTecheditorName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "techeditor_name", this); } public StrColumnBuilder enterTecheditorNotes() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "techeditor_notes", this); } public StrColumnBuilder enterTecheditorPhone() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "techeditor_phone", this); } public StrColumnBuilder enterVolume() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "volume", this); } public StrColumnBuilder enterYear() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "year", this); } } public static class JournalIndexBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "journal_index"; public JournalIndexBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterSubterm() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "subterm", this); } public StrColumnBuilder enterTerm() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "term", this); } public StrColumnBuilder enterType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "type", this); } } public static class PhasingBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "phasing"; public PhasingBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterMethod() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "method", this); } } public static class PhasingAveragingBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "phasing_averaging"; public PhasingAveragingBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } public StrColumnBuilder enterEntryId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entry_id", this); } public StrColumnBuilder enterMethod() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "method", this); } } public static class PhasingIsomorphousBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "phasing_isomorphous"; public PhasingIsomorphousBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } public StrColumnBuilder enterEntryId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entry_id", this); } public StrColumnBuilder enterMethod() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "method", this); } public StrColumnBuilder enterParent() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "parent", this); } } public static class PhasingMADBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "phasing_MAD"; public PhasingMADBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } public StrColumnBuilder enterEntryId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entry_id", this); } public StrColumnBuilder enterMethod() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "method", this); } public FloatColumnBuilder enterPdbxDResLow() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_d_res_low", this); } public FloatColumnBuilder enterPdbxDResHigh() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_d_res_high", this); } public IntColumnBuilder enterPdbxReflnsAcentric() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_reflns_acentric", this); } public IntColumnBuilder enterPdbxReflnsCentric() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_reflns_centric", this); } public IntColumnBuilder enterPdbxReflns() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_reflns", this); } public FloatColumnBuilder enterPdbxFomAcentric() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_fom_acentric", this); } public FloatColumnBuilder enterPdbxFomCentric() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_fom_centric", this); } public FloatColumnBuilder enterPdbxFom() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_fom", this); } public FloatColumnBuilder enterPdbxRCullisCentric() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_R_cullis_centric", this); } public FloatColumnBuilder enterPdbxRCullisAcentric() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_R_cullis_acentric", this); } public FloatColumnBuilder enterPdbxRCullis() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_R_cullis", this); } public FloatColumnBuilder enterPdbxRKrautCentric() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_R_kraut_centric", this); } public FloatColumnBuilder enterPdbxRKrautAcentric() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_R_kraut_acentric", this); } public FloatColumnBuilder enterPdbxRKraut() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_R_kraut", this); } public FloatColumnBuilder enterPdbxLocCentric() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_loc_centric", this); } public FloatColumnBuilder enterPdbxLocAcentric() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_loc_acentric", this); } public FloatColumnBuilder enterPdbxLoc() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_loc", this); } public FloatColumnBuilder enterPdbxPowerCentric() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_power_centric", this); } public FloatColumnBuilder enterPdbxPowerAcentric() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_power_acentric", this); } public FloatColumnBuilder enterPdbxPower() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_power", this); } public IntColumnBuilder enterPdbxNumberDataSets() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_number_data_sets", this); } public StrColumnBuilder enterPdbxAnomScatMethod() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_anom_scat_method", this); } } public static class PhasingMADClustBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "phasing_MAD_clust"; public PhasingMADClustBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterExptId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "expt_id", this); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public IntColumnBuilder enterNumberSet() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "number_set", this); } } public static class PhasingMADExptBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "phasing_MAD_expt"; public PhasingMADExptBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public FloatColumnBuilder enterDeltaDeltaPhi() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "delta_delta_phi", this); } public FloatColumnBuilder enterDeltaPhi() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "delta_phi", this); } public FloatColumnBuilder enterDeltaPhiSigma() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "delta_phi_sigma", this); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public FloatColumnBuilder enterMeanFom() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "mean_fom", this); } public IntColumnBuilder enterNumberClust() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "number_clust", this); } public FloatColumnBuilder enterRNormalAll() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "R_normal_all", this); } public FloatColumnBuilder enterRNormalAnomScat() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "R_normal_anom_scat", this); } } public static class PhasingMADRatioBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "phasing_MAD_ratio"; public PhasingMADRatioBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public FloatColumnBuilder enterDResHigh() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "d_res_high", this); } public FloatColumnBuilder enterDResLow() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "d_res_low", this); } public StrColumnBuilder enterExptId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "expt_id", this); } public StrColumnBuilder enterClustId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "clust_id", this); } public FloatColumnBuilder enterRatioOneWl() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "ratio_one_wl", this); } public FloatColumnBuilder enterRatioOneWlCentric() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "ratio_one_wl_centric", this); } public FloatColumnBuilder enterRatioTwoWl() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "ratio_two_wl", this); } public FloatColumnBuilder enterWavelength1() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "wavelength_1", this); } public FloatColumnBuilder enterWavelength2() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "wavelength_2", this); } } public static class PhasingMADSetBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "phasing_MAD_set"; public PhasingMADSetBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterClustId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "clust_id", this); } public FloatColumnBuilder enterDResHigh() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "d_res_high", this); } public FloatColumnBuilder enterDResLow() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "d_res_low", this); } public StrColumnBuilder enterExptId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "expt_id", this); } public FloatColumnBuilder enterFDoublePrime() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "f_double_prime", this); } public FloatColumnBuilder enterFPrime() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "f_prime", this); } public StrColumnBuilder enterSetId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "set_id", this); } public FloatColumnBuilder enterWavelength() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "wavelength", this); } public StrColumnBuilder enterWavelengthDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "wavelength_details", this); } public StrColumnBuilder enterPdbxAtomType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_atom_type", this); } public FloatColumnBuilder enterPdbxFPrimeRefined() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_f_prime_refined", this); } public FloatColumnBuilder enterPdbxFDoublePrimeRefined() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_f_double_prime_refined", this); } } public static class PhasingMIRBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "phasing_MIR"; public PhasingMIRBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } public FloatColumnBuilder enterDResHigh() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "d_res_high", this); } public FloatColumnBuilder enterDResLow() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "d_res_low", this); } public StrColumnBuilder enterEntryId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entry_id", this); } public FloatColumnBuilder enterFOM() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "FOM", this); } public FloatColumnBuilder enterFOMAcentric() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "FOM_acentric", this); } public FloatColumnBuilder enterFOMCentric() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "FOM_centric", this); } public StrColumnBuilder enterMethod() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "method", this); } public IntColumnBuilder enterReflns() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "reflns", this); } public IntColumnBuilder enterReflnsAcentric() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "reflns_acentric", this); } public IntColumnBuilder enterReflnsCentric() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "reflns_centric", this); } public StrColumnBuilder enterReflnsCriterion() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "reflns_criterion", this); } public IntColumnBuilder enterPdbxNumberDerivatives() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_number_derivatives", this); } } public static class PhasingMIRDerBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "phasing_MIR_der"; public PhasingMIRDerBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public FloatColumnBuilder enterDResHigh() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "d_res_high", this); } public FloatColumnBuilder enterDResLow() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "d_res_low", this); } public StrColumnBuilder enterDerSetId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "der_set_id", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterNativeSetId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "native_set_id", this); } public IntColumnBuilder enterNumberOfSites() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "number_of_sites", this); } public FloatColumnBuilder enterPowerAcentric() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "power_acentric", this); } public FloatColumnBuilder enterPowerCentric() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "power_centric", this); } public FloatColumnBuilder enterRCullisAcentric() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "R_cullis_acentric", this); } public FloatColumnBuilder enterRCullisAnomalous() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "R_cullis_anomalous", this); } public FloatColumnBuilder enterRCullisCentric() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "R_cullis_centric", this); } public IntColumnBuilder enterReflnsAcentric() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "reflns_acentric", this); } public IntColumnBuilder enterReflnsAnomalous() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "reflns_anomalous", this); } public IntColumnBuilder enterReflnsCentric() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "reflns_centric", this); } public StrColumnBuilder enterReflnsCriteria() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "reflns_criteria", this); } public FloatColumnBuilder enterPdbxRKrautCentric() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_R_kraut_centric", this); } public FloatColumnBuilder enterPdbxRKrautAcentric() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_R_kraut_acentric", this); } public FloatColumnBuilder enterPdbxRKraut() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_R_kraut", this); } public FloatColumnBuilder enterPdbxLocCentric() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_loc_centric", this); } public FloatColumnBuilder enterPdbxLocAcentric() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_loc_acentric", this); } public FloatColumnBuilder enterPdbxLoc() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_loc", this); } public FloatColumnBuilder enterPdbxFomCentric() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_fom_centric", this); } public FloatColumnBuilder enterPdbxFomAcentric() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_fom_acentric", this); } public FloatColumnBuilder enterPdbxFom() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_fom", this); } public FloatColumnBuilder enterPdbxPower() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_power", this); } public FloatColumnBuilder enterPdbxRCullis() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_R_cullis", this); } public IntColumnBuilder enterPdbxReflns() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_reflns", this); } } public static class PhasingMIRDerReflnBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "phasing_MIR_der_refln"; public PhasingMIRDerReflnBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterDerId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "der_id", this); } public FloatColumnBuilder enterFCalc() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "F_calc", this); } public FloatColumnBuilder enterFCalcAu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "F_calc_au", this); } public FloatColumnBuilder enterFMeas() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "F_meas", this); } public FloatColumnBuilder enterFMeasAu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "F_meas_au", this); } public FloatColumnBuilder enterFMeasSigma() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "F_meas_sigma", this); } public FloatColumnBuilder enterFMeasSigmaAu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "F_meas_sigma_au", this); } public FloatColumnBuilder enterHLAIso() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "HL_A_iso", this); } public FloatColumnBuilder enterHLBIso() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "HL_B_iso", this); } public FloatColumnBuilder enterHLCIso() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "HL_C_iso", this); } public FloatColumnBuilder enterHLDIso() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "HL_D_iso", this); } public IntColumnBuilder enterIndexH() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "index_h", this); } public IntColumnBuilder enterIndexK() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "index_k", this); } public IntColumnBuilder enterIndexL() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "index_l", this); } public FloatColumnBuilder enterPhaseCalc() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "phase_calc", this); } public StrColumnBuilder enterSetId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "set_id", this); } } public static class PhasingMIRDerShellBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "phasing_MIR_der_shell"; public PhasingMIRDerShellBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public FloatColumnBuilder enterDResHigh() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "d_res_high", this); } public FloatColumnBuilder enterDResLow() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "d_res_low", this); } public StrColumnBuilder enterDerId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "der_id", this); } public FloatColumnBuilder enterFom() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "fom", this); } public FloatColumnBuilder enterHaAmpl() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "ha_ampl", this); } public FloatColumnBuilder enterLoc() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "loc", this); } public FloatColumnBuilder enterPhase() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "phase", this); } public FloatColumnBuilder enterPower() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "power", this); } public FloatColumnBuilder enterRCullis() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "R_cullis", this); } public FloatColumnBuilder enterRKraut() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "R_kraut", this); } public IntColumnBuilder enterReflns() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "reflns", this); } public FloatColumnBuilder enterPdbxRCullisCentric() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_R_cullis_centric", this); } public FloatColumnBuilder enterPdbxRCullisAcentric() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_R_cullis_acentric", this); } public FloatColumnBuilder enterPdbxRKrautCentric() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_R_kraut_centric", this); } public FloatColumnBuilder enterPdbxRKrautAcentric() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_R_kraut_acentric", this); } public FloatColumnBuilder enterPdbxLocCentric() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_loc_centric", this); } public FloatColumnBuilder enterPdbxLocAcentric() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_loc_acentric", this); } public FloatColumnBuilder enterPdbxPowerCentric() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_power_centric", this); } public FloatColumnBuilder enterPdbxPowerAcentric() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_power_acentric", this); } public FloatColumnBuilder enterPdbxFomCentric() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_fom_centric", this); } public FloatColumnBuilder enterPdbxFomAcentric() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_fom_acentric", this); } public FloatColumnBuilder enterPdbxReflnsCentric() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_reflns_centric", this); } public IntColumnBuilder enterPdbxReflnsAcentric() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_reflns_acentric", this); } } public static class PhasingMIRDerSiteBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "phasing_MIR_der_site"; public PhasingMIRDerSiteBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterAtomTypeSymbol() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_type_symbol", this); } public FloatColumnBuilder enterBIso() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "B_iso", this); } public FloatColumnBuilder enterBIsoEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "B_iso_esd", this); } public FloatColumnBuilder enterCartnX() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "Cartn_x", this); } public FloatColumnBuilder enterCartnXEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "Cartn_x_esd", this); } public FloatColumnBuilder enterCartnY() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "Cartn_y", this); } public FloatColumnBuilder enterCartnYEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "Cartn_y_esd", this); } public FloatColumnBuilder enterCartnZ() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "Cartn_z", this); } public FloatColumnBuilder enterCartnZEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "Cartn_z_esd", this); } public StrColumnBuilder enterDerId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "der_id", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } public FloatColumnBuilder enterFractX() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "fract_x", this); } public FloatColumnBuilder enterFractXEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "fract_x_esd", this); } public FloatColumnBuilder enterFractY() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "fract_y", this); } public FloatColumnBuilder enterFractYEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "fract_y_esd", this); } public FloatColumnBuilder enterFractZ() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "fract_z", this); } public FloatColumnBuilder enterFractZEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "fract_z_esd", this); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public FloatColumnBuilder enterOccupancy() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "occupancy", this); } public FloatColumnBuilder enterOccupancyAnom() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "occupancy_anom", this); } public FloatColumnBuilder enterOccupancyAnomSu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "occupancy_anom_su", this); } public FloatColumnBuilder enterOccupancyIso() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "occupancy_iso", this); } public FloatColumnBuilder enterOccupancyIsoSu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "occupancy_iso_su", this); } } public static class PhasingMIRShellBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "phasing_MIR_shell"; public PhasingMIRShellBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public FloatColumnBuilder enterDResHigh() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "d_res_high", this); } public FloatColumnBuilder enterDResLow() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "d_res_low", this); } public FloatColumnBuilder enterFOM() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "FOM", this); } public FloatColumnBuilder enterFOMAcentric() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "FOM_acentric", this); } public FloatColumnBuilder enterFOMCentric() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "FOM_centric", this); } public FloatColumnBuilder enterLoc() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "loc", this); } public FloatColumnBuilder enterMeanPhase() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "mean_phase", this); } public FloatColumnBuilder enterPower() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "power", this); } public FloatColumnBuilder enterRCullis() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "R_cullis", this); } public FloatColumnBuilder enterRKraut() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "R_kraut", this); } public IntColumnBuilder enterReflns() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "reflns", this); } public IntColumnBuilder enterReflnsAcentric() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "reflns_acentric", this); } public IntColumnBuilder enterReflnsAnomalous() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "reflns_anomalous", this); } public IntColumnBuilder enterReflnsCentric() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "reflns_centric", this); } public FloatColumnBuilder enterPdbxLocCentric() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_loc_centric", this); } public FloatColumnBuilder enterPdbxLocAcentric() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_loc_acentric", this); } public FloatColumnBuilder enterPdbxPowerCentric() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_power_centric", this); } public FloatColumnBuilder enterPdbxPowerAcentric() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_power_acentric", this); } public FloatColumnBuilder enterPdbxRKrautCentric() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_R_kraut_centric", this); } public FloatColumnBuilder enterPdbxRKrautAcentric() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_R_kraut_acentric", this); } public FloatColumnBuilder enterPdbxRCullisCentric() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_R_cullis_centric", this); } public FloatColumnBuilder enterPdbxRCullisAcentric() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_R_cullis_acentric", this); } } public static class PhasingSetBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "phasing_set"; public PhasingSetBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public FloatColumnBuilder enterCellAngleAlpha() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "cell_angle_alpha", this); } public FloatColumnBuilder enterCellAngleBeta() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "cell_angle_beta", this); } public FloatColumnBuilder enterCellAngleGamma() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "cell_angle_gamma", this); } public FloatColumnBuilder enterCellLengthA() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "cell_length_a", this); } public FloatColumnBuilder enterCellLengthB() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "cell_length_b", this); } public FloatColumnBuilder enterCellLengthC() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "cell_length_c", this); } public StrColumnBuilder enterDetectorSpecific() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "detector_specific", this); } public StrColumnBuilder enterDetectorType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "detector_type", this); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterRadiationSourceSpecific() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "radiation_source_specific", this); } public FloatColumnBuilder enterRadiationWavelength() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "radiation_wavelength", this); } public FloatColumnBuilder enterTemp() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "temp", this); } public StrColumnBuilder enterPdbxTempDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_temp_details", this); } public FloatColumnBuilder enterPdbxDResHigh() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_d_res_high", this); } public FloatColumnBuilder enterPdbxDResLow() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_d_res_low", this); } } public static class PhasingSetReflnBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "phasing_set_refln"; public PhasingSetReflnBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterSetId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "set_id", this); } public FloatColumnBuilder enterFMeas() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "F_meas", this); } public FloatColumnBuilder enterFMeasAu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "F_meas_au", this); } public FloatColumnBuilder enterFMeasSigma() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "F_meas_sigma", this); } public FloatColumnBuilder enterFMeasSigmaAu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "F_meas_sigma_au", this); } public IntColumnBuilder enterIndexH() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "index_h", this); } public IntColumnBuilder enterIndexK() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "index_k", this); } public IntColumnBuilder enterIndexL() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "index_l", this); } } public static class PublBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "publ"; public PublBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterEntryId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entry_id", this); } public StrColumnBuilder enterContactAuthor() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "contact_author", this); } public StrColumnBuilder enterContactAuthorAddress() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "contact_author_address", this); } public StrColumnBuilder enterContactAuthorEmail() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "contact_author_email", this); } public StrColumnBuilder enterContactAuthorFax() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "contact_author_fax", this); } public StrColumnBuilder enterContactAuthorName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "contact_author_name", this); } public StrColumnBuilder enterContactAuthorPhone() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "contact_author_phone", this); } public StrColumnBuilder enterContactLetter() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "contact_letter", this); } public StrColumnBuilder enterManuscriptCreation() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "manuscript_creation", this); } public StrColumnBuilder enterManuscriptProcessed() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "manuscript_processed", this); } public StrColumnBuilder enterManuscriptText() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "manuscript_text", this); } public StrColumnBuilder enterRequestedCategory() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "requested_category", this); } public StrColumnBuilder enterRequestedCoeditorName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "requested_coeditor_name", this); } public StrColumnBuilder enterRequestedJournal() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "requested_journal", this); } public StrColumnBuilder enterSectionAbstract() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "section_abstract", this); } public StrColumnBuilder enterSectionAcknowledgements() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "section_acknowledgements", this); } public StrColumnBuilder enterSectionComment() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "section_comment", this); } public StrColumnBuilder enterSectionDiscussion() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "section_discussion", this); } public StrColumnBuilder enterSectionExperimental() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "section_experimental", this); } public StrColumnBuilder enterSectionExptlPrep() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "section_exptl_prep", this); } public StrColumnBuilder enterSectionExptlRefinement() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "section_exptl_refinement", this); } public StrColumnBuilder enterSectionExptlSolution() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "section_exptl_solution", this); } public StrColumnBuilder enterSectionFigureCaptions() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "section_figure_captions", this); } public StrColumnBuilder enterSectionIntroduction() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "section_introduction", this); } public StrColumnBuilder enterSectionReferences() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "section_references", this); } public StrColumnBuilder enterSectionSynopsis() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "section_synopsis", this); } public StrColumnBuilder enterSectionTableLegends() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "section_table_legends", this); } public StrColumnBuilder enterSectionTitle() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "section_title", this); } public StrColumnBuilder enterSectionTitleFootnote() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "section_title_footnote", this); } } public static class PublAuthorBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "publ_author"; public PublAuthorBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterAddress() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "address", this); } public StrColumnBuilder enterEmail() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "email", this); } public StrColumnBuilder enterFootnote() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "footnote", this); } public StrColumnBuilder enterName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "name", this); } public StrColumnBuilder enterIdIucr() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id_iucr", this); } } public static class PublBodyBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "publ_body"; public PublBodyBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterContents() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "contents", this); } public StrColumnBuilder enterElement() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "element", this); } public StrColumnBuilder enterFormat() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "format", this); } public StrColumnBuilder enterLabel() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label", this); } public StrColumnBuilder enterTitle() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "title", this); } } public static class PublManuscriptInclBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "publ_manuscript_incl"; public PublManuscriptInclBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterEntryId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entry_id", this); } public StrColumnBuilder enterExtraDefn() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "extra_defn", this); } public StrColumnBuilder enterExtraInfo() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "extra_info", this); } public StrColumnBuilder enterExtraItem() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "extra_item", this); } } public static class RefineBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "refine"; public RefineBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public FloatColumnBuilder enterAnisoB11() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "aniso_B[1][1]", this); } public FloatColumnBuilder enterAnisoB12() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "aniso_B[1][2]", this); } public FloatColumnBuilder enterAnisoB13() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "aniso_B[1][3]", this); } public FloatColumnBuilder enterAnisoB22() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "aniso_B[2][2]", this); } public FloatColumnBuilder enterAnisoB23() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "aniso_B[2][3]", this); } public FloatColumnBuilder enterAnisoB33() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "aniso_B[3][3]", this); } public FloatColumnBuilder enterBIsoMax() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "B_iso_max", this); } public FloatColumnBuilder enterBIsoMean() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "B_iso_mean", this); } public FloatColumnBuilder enterBIsoMin() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "B_iso_min", this); } public FloatColumnBuilder enterCorrelationCoeffFoToFc() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "correlation_coeff_Fo_to_Fc", this); } public FloatColumnBuilder enterCorrelationCoeffFoToFcFree() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "correlation_coeff_Fo_to_Fc_free", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } public FloatColumnBuilder enterDiffDensityMax() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "diff_density_max", this); } public FloatColumnBuilder enterDiffDensityMaxEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "diff_density_max_esd", this); } public FloatColumnBuilder enterDiffDensityMin() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "diff_density_min", this); } public FloatColumnBuilder enterDiffDensityMinEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "diff_density_min_esd", this); } public FloatColumnBuilder enterDiffDensityRms() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "diff_density_rms", this); } public FloatColumnBuilder enterDiffDensityRmsEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "diff_density_rms_esd", this); } public StrColumnBuilder enterEntryId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entry_id", this); } public StrColumnBuilder enterPdbxRefineId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_refine_id", this); } public StrColumnBuilder enterLsAbsStructureDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "ls_abs_structure_details", this); } public FloatColumnBuilder enterLsAbsStructureFlack() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "ls_abs_structure_Flack", this); } public FloatColumnBuilder enterLsAbsStructureFlackEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "ls_abs_structure_Flack_esd", this); } public FloatColumnBuilder enterLsAbsStructureRogers() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "ls_abs_structure_Rogers", this); } public FloatColumnBuilder enterLsAbsStructureRogersEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "ls_abs_structure_Rogers_esd", this); } public FloatColumnBuilder enterLsDResHigh() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "ls_d_res_high", this); } public FloatColumnBuilder enterLsDResLow() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "ls_d_res_low", this); } public FloatColumnBuilder enterLsExtinctionCoef() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "ls_extinction_coef", this); } public FloatColumnBuilder enterLsExtinctionCoefEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "ls_extinction_coef_esd", this); } public StrColumnBuilder enterLsExtinctionExpression() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "ls_extinction_expression", this); } public StrColumnBuilder enterLsExtinctionMethod() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "ls_extinction_method", this); } public FloatColumnBuilder enterLsGoodnessOfFitAll() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "ls_goodness_of_fit_all", this); } public FloatColumnBuilder enterLsGoodnessOfFitAllEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "ls_goodness_of_fit_all_esd", this); } public FloatColumnBuilder enterLsGoodnessOfFitObs() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "ls_goodness_of_fit_obs", this); } public FloatColumnBuilder enterLsGoodnessOfFitObsEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "ls_goodness_of_fit_obs_esd", this); } public StrColumnBuilder enterLsHydrogenTreatment() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "ls_hydrogen_treatment", this); } public StrColumnBuilder enterLsMatrixType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "ls_matrix_type", this); } public IntColumnBuilder enterLsNumberConstraints() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "ls_number_constraints", this); } public IntColumnBuilder enterLsNumberParameters() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "ls_number_parameters", this); } public IntColumnBuilder enterLsNumberReflnsAll() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "ls_number_reflns_all", this); } public IntColumnBuilder enterLsNumberReflnsObs() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "ls_number_reflns_obs", this); } public IntColumnBuilder enterLsNumberReflnsRFree() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "ls_number_reflns_R_free", this); } public IntColumnBuilder enterLsNumberReflnsRWork() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "ls_number_reflns_R_work", this); } public IntColumnBuilder enterLsNumberRestraints() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "ls_number_restraints", this); } public FloatColumnBuilder enterLsPercentReflnsObs() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "ls_percent_reflns_obs", this); } public FloatColumnBuilder enterLsPercentReflnsRFree() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "ls_percent_reflns_R_free", this); } public FloatColumnBuilder enterLsRFactorAll() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "ls_R_factor_all", this); } public FloatColumnBuilder enterLsRFactorObs() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "ls_R_factor_obs", this); } public FloatColumnBuilder enterLsRFactorRFree() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "ls_R_factor_R_free", this); } public FloatColumnBuilder enterLsRFactorRFreeError() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "ls_R_factor_R_free_error", this); } public StrColumnBuilder enterLsRFactorRFreeErrorDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "ls_R_factor_R_free_error_details", this); } public FloatColumnBuilder enterLsRFactorRWork() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "ls_R_factor_R_work", this); } public FloatColumnBuilder enterLsRFsqdFactorObs() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "ls_R_Fsqd_factor_obs", this); } public FloatColumnBuilder enterLsRIFactorObs() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "ls_R_I_factor_obs", this); } public FloatColumnBuilder enterLsRedundancyReflnsAll() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "ls_redundancy_reflns_all", this); } public FloatColumnBuilder enterLsRedundancyReflnsObs() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "ls_redundancy_reflns_obs", this); } public FloatColumnBuilder enterLsRestrainedSAll() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "ls_restrained_S_all", this); } public FloatColumnBuilder enterLsRestrainedSObs() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "ls_restrained_S_obs", this); } public FloatColumnBuilder enterLsShiftOverEsdMax() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "ls_shift_over_esd_max", this); } public FloatColumnBuilder enterLsShiftOverEsdMean() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "ls_shift_over_esd_mean", this); } public StrColumnBuilder enterLsStructureFactorCoef() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "ls_structure_factor_coef", this); } public StrColumnBuilder enterLsWeightingDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "ls_weighting_details", this); } public StrColumnBuilder enterLsWeightingScheme() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "ls_weighting_scheme", this); } public FloatColumnBuilder enterLsWRFactorAll() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "ls_wR_factor_all", this); } public FloatColumnBuilder enterLsWRFactorObs() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "ls_wR_factor_obs", this); } public FloatColumnBuilder enterLsWRFactorRFree() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "ls_wR_factor_R_free", this); } public FloatColumnBuilder enterLsWRFactorRWork() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "ls_wR_factor_R_work", this); } public FloatColumnBuilder enterOccupancyMax() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "occupancy_max", this); } public FloatColumnBuilder enterOccupancyMin() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "occupancy_min", this); } public StrColumnBuilder enterSolventModelDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "solvent_model_details", this); } public FloatColumnBuilder enterSolventModelParamBsol() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "solvent_model_param_bsol", this); } public FloatColumnBuilder enterSolventModelParamKsol() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "solvent_model_param_ksol", this); } public FloatColumnBuilder enterCorrelationCoeffIToFcsqdWork() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "correlation_coeff_I_to_Fcsqd_work", this); } public FloatColumnBuilder enterCorrelationCoeffIToFcsqdFree() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "correlation_coeff_I_to_Fcsqd_free", this); } public FloatColumnBuilder enterPdbxRComplete() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_R_complete", this); } public FloatColumnBuilder enterLsRFactorGt() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "ls_R_factor_gt", this); } public FloatColumnBuilder enterLsGoodnessOfFitGt() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "ls_goodness_of_fit_gt", this); } public FloatColumnBuilder enterLsGoodnessOfFitRef() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "ls_goodness_of_fit_ref", this); } public FloatColumnBuilder enterLsShiftOverSuMax() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "ls_shift_over_su_max", this); } public FloatColumnBuilder enterLsShiftOverSuMaxLt() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "ls_shift_over_su_max_lt", this); } public FloatColumnBuilder enterLsShiftOverSuMean() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "ls_shift_over_su_mean", this); } public FloatColumnBuilder enterLsShiftOverSuMeanLt() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "ls_shift_over_su_mean_lt", this); } public FloatColumnBuilder enterPdbxLsSigmaI() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_ls_sigma_I", this); } public FloatColumnBuilder enterPdbxLsSigmaF() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_ls_sigma_F", this); } public FloatColumnBuilder enterPdbxLsSigmaFsqd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_ls_sigma_Fsqd", this); } public FloatColumnBuilder enterPdbxDataCutoffHighAbsF() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_data_cutoff_high_absF", this); } public FloatColumnBuilder enterPdbxDataCutoffHighRmsAbsF() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_data_cutoff_high_rms_absF", this); } public FloatColumnBuilder enterPdbxDataCutoffLowAbsF() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_data_cutoff_low_absF", this); } public StrColumnBuilder enterPdbxIsotropicThermalModel() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_isotropic_thermal_model", this); } public StrColumnBuilder enterPdbxLsCrossValidMethod() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_ls_cross_valid_method", this); } public StrColumnBuilder enterPdbxMethodToDetermineStruct() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_method_to_determine_struct", this); } public StrColumnBuilder enterPdbxStartingModel() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_starting_model", this); } public StrColumnBuilder enterPdbxStereochemistryTargetValues() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_stereochemistry_target_values", this); } public StrColumnBuilder enterPdbxRFreeSelectionDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_R_Free_selection_details", this); } public StrColumnBuilder enterPdbxStereochemTargetValSpecCase() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_stereochem_target_val_spec_case", this); } public FloatColumnBuilder enterPdbxOverallESUR() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_overall_ESU_R", this); } public FloatColumnBuilder enterPdbxOverallESURFree() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_overall_ESU_R_Free", this); } public FloatColumnBuilder enterPdbxSolventVdwProbeRadii() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_solvent_vdw_probe_radii", this); } public FloatColumnBuilder enterPdbxSolventIonProbeRadii() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_solvent_ion_probe_radii", this); } public FloatColumnBuilder enterPdbxSolventShrinkageRadii() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_solvent_shrinkage_radii", this); } public FloatColumnBuilder enterPdbxRealSpaceR() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_real_space_R", this); } public FloatColumnBuilder enterPdbxDensityCorrelation() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_density_correlation", this); } public IntColumnBuilder enterPdbxPdNumberOfPowderPatterns() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_pd_number_of_powder_patterns", this); } public IntColumnBuilder enterPdbxPdNumberOfPoints() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_pd_number_of_points", this); } public IntColumnBuilder enterPdbxPdMeasNumberOfPoints() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_pd_meas_number_of_points", this); } public FloatColumnBuilder enterPdbxPdProcLsProfRFactor() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_pd_proc_ls_prof_R_factor", this); } public FloatColumnBuilder enterPdbxPdProcLsProfWRFactor() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_pd_proc_ls_prof_wR_factor", this); } public FloatColumnBuilder enterPdbxPdMarquardtCorrelationCoeff() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_pd_Marquardt_correlation_coeff", this); } public FloatColumnBuilder enterPdbxPdFsqrdRFactor() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_pd_Fsqrd_R_factor", this); } public IntColumnBuilder enterPdbxPdLsMatrixBandWidth() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_pd_ls_matrix_band_width", this); } public FloatColumnBuilder enterPdbxOverallPhaseError() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_overall_phase_error", this); } public FloatColumnBuilder enterPdbxOverallSURFreeCruickshankDPI() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_overall_SU_R_free_Cruickshank_DPI", this); } public FloatColumnBuilder enterPdbxOverallSURFreeBlowDPI() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_overall_SU_R_free_Blow_DPI", this); } public FloatColumnBuilder enterPdbxOverallSURBlowDPI() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_overall_SU_R_Blow_DPI", this); } public StrColumnBuilder enterPdbxTLSResidualADPFlag() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_TLS_residual_ADP_flag", this); } public StrColumnBuilder enterPdbxDiffrnId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_diffrn_id", this); } public FloatColumnBuilder enterOverallSUB() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "overall_SU_B", this); } public FloatColumnBuilder enterOverallSUML() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "overall_SU_ML", this); } public FloatColumnBuilder enterOverallSURCruickshankDPI() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "overall_SU_R_Cruickshank_DPI", this); } public FloatColumnBuilder enterOverallSURFree() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "overall_SU_R_free", this); } public FloatColumnBuilder enterOverallFOMFreeRSet() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "overall_FOM_free_R_set", this); } public FloatColumnBuilder enterOverallFOMWorkRSet() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "overall_FOM_work_R_set", this); } public FloatColumnBuilder enterPdbxAverageFscOverall() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_average_fsc_overall", this); } public FloatColumnBuilder enterPdbxAverageFscWork() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_average_fsc_work", this); } public FloatColumnBuilder enterPdbxAverageFscFree() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_average_fsc_free", this); } public FloatColumnBuilder enterPdbxOverallESUB() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_overall_ESU_B", this); } public FloatColumnBuilder enterPdbxOverallESUML() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_overall_ESU_ML", this); } } public static class RefineAnalyzeBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "refine_analyze"; public RefineAnalyzeBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterEntryId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entry_id", this); } public StrColumnBuilder enterPdbxRefineId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_refine_id", this); } public FloatColumnBuilder enterLuzzatiCoordinateErrorFree() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "Luzzati_coordinate_error_free", this); } public FloatColumnBuilder enterLuzzatiCoordinateErrorObs() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "Luzzati_coordinate_error_obs", this); } public FloatColumnBuilder enterLuzzatiDResLowFree() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "Luzzati_d_res_low_free", this); } public FloatColumnBuilder enterLuzzatiDResLowObs() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "Luzzati_d_res_low_obs", this); } public FloatColumnBuilder enterLuzzatiSigmaAFree() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "Luzzati_sigma_a_free", this); } public StrColumnBuilder enterLuzzatiSigmaAFreeDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "Luzzati_sigma_a_free_details", this); } public FloatColumnBuilder enterLuzzatiSigmaAObs() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "Luzzati_sigma_a_obs", this); } public StrColumnBuilder enterLuzzatiSigmaAObsDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "Luzzati_sigma_a_obs_details", this); } public FloatColumnBuilder enterNumberDisorderedResidues() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "number_disordered_residues", this); } public FloatColumnBuilder enterOccupancySumHydrogen() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "occupancy_sum_hydrogen", this); } public FloatColumnBuilder enterOccupancySumNonHydrogen() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "occupancy_sum_non_hydrogen", this); } public FloatColumnBuilder enterRGDResHigh() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "RG_d_res_high", this); } public FloatColumnBuilder enterRGDResLow() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "RG_d_res_low", this); } public FloatColumnBuilder enterRGFree() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "RG_free", this); } public FloatColumnBuilder enterRGWork() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "RG_work", this); } public FloatColumnBuilder enterRGFreeWorkRatio() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "RG_free_work_ratio", this); } public FloatColumnBuilder enterPdbxLuzzatiDResHighObs() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_Luzzati_d_res_high_obs", this); } } public static class RefineBIsoBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "refine_B_iso"; public RefineBIsoBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterPdbxRefineId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_refine_id", this); } public StrColumnBuilder enterClazz() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "class", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } public StrColumnBuilder enterTreatment() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "treatment", this); } public FloatColumnBuilder enterValue() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "value", this); } public StrColumnBuilder enterPdbxResidueName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_residue_name", this); } public StrColumnBuilder enterPdbxStrand() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_strand", this); } public StrColumnBuilder enterPdbxResidueNum() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_residue_num", this); } } public static class RefineFunctMinimizedBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "refine_funct_minimized"; public RefineFunctMinimizedBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterPdbxRefineId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_refine_id", this); } public IntColumnBuilder enterNumberTerms() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "number_terms", this); } public FloatColumnBuilder enterResidual() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "residual", this); } public StrColumnBuilder enterType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "type", this); } public FloatColumnBuilder enterWeight() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "weight", this); } } public static class RefineHistBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "refine_hist"; public RefineHistBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterPdbxRefineId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_refine_id", this); } public StrColumnBuilder enterCycleId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "cycle_id", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } public FloatColumnBuilder enterDResHigh() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "d_res_high", this); } public FloatColumnBuilder enterDResLow() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "d_res_low", this); } public IntColumnBuilder enterNumberAtomsSolvent() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "number_atoms_solvent", this); } public IntColumnBuilder enterNumberAtomsTotal() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "number_atoms_total", this); } public IntColumnBuilder enterNumberReflnsAll() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "number_reflns_all", this); } public IntColumnBuilder enterNumberReflnsObs() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "number_reflns_obs", this); } public IntColumnBuilder enterNumberReflnsRFree() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "number_reflns_R_free", this); } public IntColumnBuilder enterNumberReflnsRWork() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "number_reflns_R_work", this); } public FloatColumnBuilder enterRFactorAll() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "R_factor_all", this); } public FloatColumnBuilder enterRFactorObs() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "R_factor_obs", this); } public FloatColumnBuilder enterRFactorRFree() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "R_factor_R_free", this); } public FloatColumnBuilder enterRFactorRWork() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "R_factor_R_work", this); } public IntColumnBuilder enterPdbxNumberResiduesTotal() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_number_residues_total", this); } public FloatColumnBuilder enterPdbxBIsoMeanLigand() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_B_iso_mean_ligand", this); } public FloatColumnBuilder enterPdbxBIsoMeanSolvent() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_B_iso_mean_solvent", this); } public IntColumnBuilder enterPdbxNumberAtomsProtein() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_number_atoms_protein", this); } public IntColumnBuilder enterPdbxNumberAtomsNucleicAcid() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_number_atoms_nucleic_acid", this); } public IntColumnBuilder enterPdbxNumberAtomsLigand() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_number_atoms_ligand", this); } public IntColumnBuilder enterPdbxNumberAtomsLipid() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_number_atoms_lipid", this); } public IntColumnBuilder enterPdbxNumberAtomsCarb() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_number_atoms_carb", this); } public StrColumnBuilder enterPdbxPseudoAtomDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_pseudo_atom_details", this); } public IntColumnBuilder enterPdbxNumberAtomsSolvent() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_number_atoms_solvent", this); } public IntColumnBuilder enterPdbxNumberAtomsTotal() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_number_atoms_total", this); } } public static class RefineLsRestrBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "refine_ls_restr"; public RefineLsRestrBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterPdbxRefineId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_refine_id", this); } public StrColumnBuilder enterCriterion() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "criterion", this); } public FloatColumnBuilder enterDevIdeal() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "dev_ideal", this); } public FloatColumnBuilder enterDevIdealTarget() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "dev_ideal_target", this); } public IntColumnBuilder enterNumber() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "number", this); } public IntColumnBuilder enterRejects() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "rejects", this); } public StrColumnBuilder enterType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "type", this); } public FloatColumnBuilder enterWeight() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "weight", this); } public StrColumnBuilder enterPdbxRestraintFunction() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_restraint_function", this); } } public static class RefineLsRestrNcsBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "refine_ls_restr_ncs"; public RefineLsRestrNcsBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterPdbxRefineId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_refine_id", this); } public StrColumnBuilder enterDomId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "dom_id", this); } public StrColumnBuilder enterNcsModelDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "ncs_model_details", this); } public FloatColumnBuilder enterRmsDevBIso() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "rms_dev_B_iso", this); } public FloatColumnBuilder enterRmsDevPosition() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "rms_dev_position", this); } public FloatColumnBuilder enterWeightBIso() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "weight_B_iso", this); } public FloatColumnBuilder enterWeightPosition() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "weight_position", this); } public IntColumnBuilder enterPdbxOrdinal() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_ordinal", this); } public StrColumnBuilder enterPdbxType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_type", this); } public StrColumnBuilder enterPdbxAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_asym_id", this); } public StrColumnBuilder enterPdbxAuthAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_auth_asym_id", this); } public IntColumnBuilder enterPdbxNumber() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_number", this); } public FloatColumnBuilder enterPdbxRms() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_rms", this); } public FloatColumnBuilder enterPdbxWeight() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_weight", this); } public StrColumnBuilder enterPdbxEnsId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_ens_id", this); } } public static class RefineLsRestrTypeBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "refine_ls_restr_type"; public RefineLsRestrTypeBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public FloatColumnBuilder enterDistanceCutoffHigh() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "distance_cutoff_high", this); } public FloatColumnBuilder enterDistanceCutoffLow() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "distance_cutoff_low", this); } public StrColumnBuilder enterType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "type", this); } } public static class RefineLsShellBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "refine_ls_shell"; public RefineLsShellBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterPdbxRefineId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_refine_id", this); } public FloatColumnBuilder enterDResHigh() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "d_res_high", this); } public FloatColumnBuilder enterDResLow() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "d_res_low", this); } public IntColumnBuilder enterNumberReflnsAll() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "number_reflns_all", this); } public IntColumnBuilder enterNumberReflnsObs() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "number_reflns_obs", this); } public IntColumnBuilder enterNumberReflnsRFree() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "number_reflns_R_free", this); } public IntColumnBuilder enterNumberReflnsRWork() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "number_reflns_R_work", this); } public FloatColumnBuilder enterPercentReflnsObs() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "percent_reflns_obs", this); } public FloatColumnBuilder enterPercentReflnsRFree() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "percent_reflns_R_free", this); } public FloatColumnBuilder enterRFactorAll() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "R_factor_all", this); } public FloatColumnBuilder enterRFactorObs() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "R_factor_obs", this); } public FloatColumnBuilder enterRFactorRFreeError() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "R_factor_R_free_error", this); } public FloatColumnBuilder enterRFactorRWork() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "R_factor_R_work", this); } public FloatColumnBuilder enterRedundancyReflnsAll() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "redundancy_reflns_all", this); } public FloatColumnBuilder enterRedundancyReflnsObs() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "redundancy_reflns_obs", this); } public FloatColumnBuilder enterWRFactorAll() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "wR_factor_all", this); } public FloatColumnBuilder enterWRFactorObs() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "wR_factor_obs", this); } public FloatColumnBuilder enterWRFactorRFree() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "wR_factor_R_free", this); } public FloatColumnBuilder enterWRFactorRWork() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "wR_factor_R_work", this); } public FloatColumnBuilder enterPdbxRComplete() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_R_complete", this); } public FloatColumnBuilder enterCorrelationCoeffFoToFc() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "correlation_coeff_Fo_to_Fc", this); } public FloatColumnBuilder enterCorrelationCoeffFoToFcFree() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "correlation_coeff_Fo_to_Fc_free", this); } public FloatColumnBuilder enterCorrelationCoeffIToFcsqdWork() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "correlation_coeff_I_to_Fcsqd_work", this); } public FloatColumnBuilder enterCorrelationCoeffIToFcsqdFree() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "correlation_coeff_I_to_Fcsqd_free", this); } public IntColumnBuilder enterPdbxTotalNumberOfBinsUsed() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_total_number_of_bins_used", this); } public FloatColumnBuilder enterPdbxPhaseError() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_phase_error", this); } public FloatColumnBuilder enterPdbxFscWork() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_fsc_work", this); } public FloatColumnBuilder enterPdbxFscFree() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_fsc_free", this); } public FloatColumnBuilder enterRFactorRFree() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "R_factor_R_free", this); } } public static class RefineOccupancyBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "refine_occupancy"; public RefineOccupancyBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterPdbxRefineId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_refine_id", this); } public StrColumnBuilder enterClazz() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "class", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } public StrColumnBuilder enterTreatment() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "treatment", this); } public FloatColumnBuilder enterValue() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "value", this); } } public static class ReflnBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "refln"; public ReflnBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public FloatColumnBuilder enterACalc() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "A_calc", this); } public FloatColumnBuilder enterACalcAu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "A_calc_au", this); } public FloatColumnBuilder enterAMeas() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "A_meas", this); } public FloatColumnBuilder enterAMeasAu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "A_meas_au", this); } public FloatColumnBuilder enterBCalc() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "B_calc", this); } public FloatColumnBuilder enterBCalcAu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "B_calc_au", this); } public FloatColumnBuilder enterBMeas() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "B_meas", this); } public FloatColumnBuilder enterBMeasAu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "B_meas_au", this); } public StrColumnBuilder enterCrystalId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "crystal_id", this); } public FloatColumnBuilder enterFCalc() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "F_calc", this); } public FloatColumnBuilder enterFCalcAu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "F_calc_au", this); } public FloatColumnBuilder enterFMeas() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "F_meas", this); } public FloatColumnBuilder enterFMeasAu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "F_meas_au", this); } public FloatColumnBuilder enterFMeasSigma() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "F_meas_sigma", this); } public FloatColumnBuilder enterFMeasSigmaAu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "F_meas_sigma_au", this); } public FloatColumnBuilder enterFSquaredCalc() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "F_squared_calc", this); } public FloatColumnBuilder enterFSquaredMeas() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "F_squared_meas", this); } public FloatColumnBuilder enterFSquaredSigma() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "F_squared_sigma", this); } public FloatColumnBuilder enterFom() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "fom", this); } public IntColumnBuilder enterIndexH() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "index_h", this); } public IntColumnBuilder enterIndexK() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "index_k", this); } public IntColumnBuilder enterIndexL() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "index_l", this); } public FloatColumnBuilder enterIntensityCalc() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "intensity_calc", this); } public FloatColumnBuilder enterIntensityMeas() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "intensity_meas", this); } public FloatColumnBuilder enterIntensitySigma() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "intensity_sigma", this); } public StrColumnBuilder enterStatus() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "status", this); } public FloatColumnBuilder enterPhaseCalc() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "phase_calc", this); } public FloatColumnBuilder enterPhaseMeas() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "phase_meas", this); } public StrColumnBuilder enterRefinementStatus() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "refinement_status", this); } public StrColumnBuilder enterScaleGroupCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "scale_group_code", this); } public FloatColumnBuilder enterSintOverLambda() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "sint_over_lambda", this); } public IntColumnBuilder enterSymmetryEpsilon() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "symmetry_epsilon", this); } public IntColumnBuilder enterSymmetryMultiplicity() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "symmetry_multiplicity", this); } public FloatColumnBuilder enterWavelength() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "wavelength", this); } public StrColumnBuilder enterWavelengthId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "wavelength_id", this); } public StrColumnBuilder enterClassCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "class_code", this); } public FloatColumnBuilder enterDSpacing() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "d_spacing", this); } public StrColumnBuilder enterIncludeStatus() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "include_status", this); } public FloatColumnBuilder enterMeanPathLengthTbar() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "mean_path_length_tbar", this); } public FloatColumnBuilder enterPdbxFCalcPartSolvent() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_F_calc_part_solvent", this); } public FloatColumnBuilder enterPdbxPhaseCalcPartSolvent() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_phase_calc_part_solvent", this); } public FloatColumnBuilder enterPdbxFCalcWithSolvent() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_F_calc_with_solvent", this); } public FloatColumnBuilder enterPdbxPhaseCalcWithSolvent() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_phase_calc_with_solvent", this); } public FloatColumnBuilder enterPdbxAnomDifference() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_anom_difference", this); } public FloatColumnBuilder enterPdbxAnomDifferenceSigma() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_anom_difference_sigma", this); } public FloatColumnBuilder enterPdbxIPlus() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_I_plus", this); } public FloatColumnBuilder enterPdbxIMinus() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_I_minus", this); } public FloatColumnBuilder enterPdbxFPlus() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_F_plus", this); } public FloatColumnBuilder enterPdbxFMinus() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_F_minus", this); } public FloatColumnBuilder enterPdbxIPlusSigma() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_I_plus_sigma", this); } public FloatColumnBuilder enterPdbxIMinusSigma() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_I_minus_sigma", this); } public FloatColumnBuilder enterPdbxFMinusSigma() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_F_minus_sigma", this); } public FloatColumnBuilder enterPdbxFPlusSigma() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_F_plus_sigma", this); } public FloatColumnBuilder enterPdbxHLAIso() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_HL_A_iso", this); } public FloatColumnBuilder enterPdbxHLBIso() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_HL_B_iso", this); } public FloatColumnBuilder enterPdbxHLCIso() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_HL_C_iso", this); } public FloatColumnBuilder enterPdbxHLDIso() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_HL_D_iso", this); } public IntColumnBuilder enterPdbxFiberLayer() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_fiber_layer", this); } public FloatColumnBuilder enterPdbxFiberCoordinate() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_fiber_coordinate", this); } public FloatColumnBuilder enterPdbxFiberFMeasAu() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_fiber_F_meas_au", this); } public FloatColumnBuilder enterPdbxFWT() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_FWT", this); } public FloatColumnBuilder enterPdbxPHWT() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_PHWT", this); } public FloatColumnBuilder enterPdbxDELFWT() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_DELFWT", this); } public FloatColumnBuilder enterPdbxDELPHWT() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_DELPHWT", this); } public StrColumnBuilder enterPdbxDiffrnId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_diffrn_id", this); } public IntColumnBuilder enterPdbxRFreeFlag() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_r_free_flag", this); } public FloatColumnBuilder enterPdbxAnomalousDiff() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_anomalous_diff", this); } public FloatColumnBuilder enterPdbxAnomalousDiffSigma() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_anomalous_diff_sigma", this); } public FloatColumnBuilder enterPdbxPhaseCycle() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_phase_cycle", this); } public FloatColumnBuilder enterPdbxCosPhaseCalc() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_cos_phase_calc", this); } public FloatColumnBuilder enterPdbxSinPhaseCalc() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_sin_phase_calc", this); } public FloatColumnBuilder enterPdbxSignal() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_signal", this); } public StrColumnBuilder enterPdbxSignalStatus() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_signal_status", this); } } public static class ReflnSysAbsBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "refln_sys_abs"; public ReflnSysAbsBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public FloatColumnBuilder enterI() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "I", this); } public FloatColumnBuilder enterIOverSigmaI() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "I_over_sigmaI", this); } public IntColumnBuilder enterIndexH() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "index_h", this); } public IntColumnBuilder enterIndexK() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "index_k", this); } public IntColumnBuilder enterIndexL() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "index_l", this); } public FloatColumnBuilder enterSigmaI() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "sigmaI", this); } } public static class ReflnsBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "reflns"; public ReflnsBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public FloatColumnBuilder enterBIsoWilsonEstimate() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "B_iso_Wilson_estimate", this); } public StrColumnBuilder enterEntryId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entry_id", this); } public StrColumnBuilder enterDataReductionDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "data_reduction_details", this); } public StrColumnBuilder enterDataReductionMethod() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "data_reduction_method", this); } public FloatColumnBuilder enterDResolutionHigh() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "d_resolution_high", this); } public FloatColumnBuilder enterDResolutionLow() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "d_resolution_low", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } public IntColumnBuilder enterLimitHMax() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "limit_h_max", this); } public IntColumnBuilder enterLimitHMin() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "limit_h_min", this); } public IntColumnBuilder enterLimitKMax() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "limit_k_max", this); } public IntColumnBuilder enterLimitKMin() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "limit_k_min", this); } public IntColumnBuilder enterLimitLMax() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "limit_l_max", this); } public IntColumnBuilder enterLimitLMin() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "limit_l_min", this); } public IntColumnBuilder enterNumberAll() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "number_all", this); } public IntColumnBuilder enterNumberObs() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "number_obs", this); } public StrColumnBuilder enterObservedCriterion() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "observed_criterion", this); } public FloatColumnBuilder enterObservedCriterionFMax() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "observed_criterion_F_max", this); } public FloatColumnBuilder enterObservedCriterionFMin() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "observed_criterion_F_min", this); } public FloatColumnBuilder enterObservedCriterionIMax() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "observed_criterion_I_max", this); } public FloatColumnBuilder enterObservedCriterionIMin() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "observed_criterion_I_min", this); } public FloatColumnBuilder enterObservedCriterionSigmaF() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "observed_criterion_sigma_F", this); } public FloatColumnBuilder enterObservedCriterionSigmaI() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "observed_criterion_sigma_I", this); } public FloatColumnBuilder enterPercentPossibleObs() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "percent_possible_obs", this); } public StrColumnBuilder enterRFreeDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "R_free_details", this); } public FloatColumnBuilder enterRmergeFAll() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "Rmerge_F_all", this); } public FloatColumnBuilder enterRmergeFObs() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "Rmerge_F_obs", this); } public FloatColumnBuilder enterFriedelCoverage() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "Friedel_coverage", this); } public IntColumnBuilder enterNumberGt() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "number_gt", this); } public StrColumnBuilder enterThresholdExpression() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "threshold_expression", this); } public FloatColumnBuilder enterPdbxRedundancy() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_redundancy", this); } public FloatColumnBuilder enterPdbxNetIOverAvSigmaI() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_netI_over_av_sigmaI", this); } public FloatColumnBuilder enterPdbxNetIOverSigmaI() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_netI_over_sigmaI", this); } public FloatColumnBuilder enterPdbxResNetIOverAvSigmaI2() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_res_netI_over_av_sigmaI_2", this); } public FloatColumnBuilder enterPdbxResNetIOverSigmaI2() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_res_netI_over_sigmaI_2", this); } public FloatColumnBuilder enterPdbxChiSquared() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_chi_squared", this); } public IntColumnBuilder enterPdbxScalingRejects() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_scaling_rejects", this); } public FloatColumnBuilder enterPdbxDResHighOpt() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_d_res_high_opt", this); } public FloatColumnBuilder enterPdbxDResLowOpt() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_d_res_low_opt", this); } public StrColumnBuilder enterPdbxDResOptMethod() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_d_res_opt_method", this); } public StrColumnBuilder enterPhaseCalculationDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "phase_calculation_details", this); } public FloatColumnBuilder enterPdbxRrimIAll() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_Rrim_I_all", this); } public FloatColumnBuilder enterPdbxRpimIAll() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_Rpim_I_all", this); } public FloatColumnBuilder enterPdbxDOpt() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_d_opt", this); } public IntColumnBuilder enterPdbxNumberMeasuredAll() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_number_measured_all", this); } public StrColumnBuilder enterPdbxDiffrnId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_diffrn_id", this); } public IntColumnBuilder enterPdbxOrdinal() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_ordinal", this); } public FloatColumnBuilder enterPdbxCCHalf() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_CC_half", this); } public FloatColumnBuilder enterPdbxCCStar() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_CC_star", this); } public FloatColumnBuilder enterPdbxRSplit() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_R_split", this); } public FloatColumnBuilder enterPdbxRedundancyReflnsObs() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_redundancy_reflns_obs", this); } public IntColumnBuilder enterPdbxNumberAnomalous() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_number_anomalous", this); } public FloatColumnBuilder enterPdbxRrimIAllAnomalous() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_Rrim_I_all_anomalous", this); } public FloatColumnBuilder enterPdbxRpimIAllAnomalous() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_Rpim_I_all_anomalous", this); } public FloatColumnBuilder enterPdbxRmergeIAnomalous() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_Rmerge_I_anomalous", this); } public FloatColumnBuilder enterPdbxRmergeIObs() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_Rmerge_I_obs", this); } public FloatColumnBuilder enterPdbxRmergeIAll() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_Rmerge_I_all", this); } public FloatColumnBuilder enterPdbxRsymValue() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_Rsym_value", this); } public FloatColumnBuilder enterPdbxAnisoDiffractionLimitAxis1Ortho1() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_aniso_diffraction_limit_axis_1_ortho[1]", this); } public FloatColumnBuilder enterPdbxAnisoDiffractionLimitAxis1Ortho2() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_aniso_diffraction_limit_axis_1_ortho[2]", this); } public FloatColumnBuilder enterPdbxAnisoDiffractionLimitAxis1Ortho3() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_aniso_diffraction_limit_axis_1_ortho[3]", this); } public FloatColumnBuilder enterPdbxAnisoDiffractionLimitAxis2Ortho1() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_aniso_diffraction_limit_axis_2_ortho[1]", this); } public FloatColumnBuilder enterPdbxAnisoDiffractionLimitAxis2Ortho2() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_aniso_diffraction_limit_axis_2_ortho[2]", this); } public FloatColumnBuilder enterPdbxAnisoDiffractionLimitAxis2Ortho3() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_aniso_diffraction_limit_axis_2_ortho[3]", this); } public FloatColumnBuilder enterPdbxAnisoDiffractionLimitAxis3Ortho1() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_aniso_diffraction_limit_axis_3_ortho[1]", this); } public FloatColumnBuilder enterPdbxAnisoDiffractionLimitAxis3Ortho2() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_aniso_diffraction_limit_axis_3_ortho[2]", this); } public FloatColumnBuilder enterPdbxAnisoDiffractionLimitAxis3Ortho3() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_aniso_diffraction_limit_axis_3_ortho[3]", this); } public FloatColumnBuilder enterPdbxAnisoDiffractionLimit1() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_aniso_diffraction_limit_1", this); } public FloatColumnBuilder enterPdbxAnisoDiffractionLimit2() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_aniso_diffraction_limit_2", this); } public FloatColumnBuilder enterPdbxAnisoDiffractionLimit3() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_aniso_diffraction_limit_3", this); } public FloatColumnBuilder enterPdbxAnisoBTensorEigenvector1Ortho1() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_aniso_B_tensor_eigenvector_1_ortho[1]", this); } public FloatColumnBuilder enterPdbxAnisoBTensorEigenvector1Ortho2() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_aniso_B_tensor_eigenvector_1_ortho[2]", this); } public FloatColumnBuilder enterPdbxAnisoBTensorEigenvector1Ortho3() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_aniso_B_tensor_eigenvector_1_ortho[3]", this); } public FloatColumnBuilder enterPdbxAnisoBTensorEigenvector2Ortho1() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_aniso_B_tensor_eigenvector_2_ortho[1]", this); } public FloatColumnBuilder enterPdbxAnisoBTensorEigenvector2Ortho2() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_aniso_B_tensor_eigenvector_2_ortho[2]", this); } public FloatColumnBuilder enterPdbxAnisoBTensorEigenvector2Ortho3() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_aniso_B_tensor_eigenvector_2_ortho[3]", this); } public FloatColumnBuilder enterPdbxAnisoBTensorEigenvector3Ortho1() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_aniso_B_tensor_eigenvector_3_ortho[1]", this); } public FloatColumnBuilder enterPdbxAnisoBTensorEigenvector3Ortho2() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_aniso_B_tensor_eigenvector_3_ortho[2]", this); } public FloatColumnBuilder enterPdbxAnisoBTensorEigenvector3Ortho3() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_aniso_B_tensor_eigenvector_3_ortho[3]", this); } public FloatColumnBuilder enterPdbxAnisoBTensorEigenvalue1() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_aniso_B_tensor_eigenvalue_1", this); } public FloatColumnBuilder enterPdbxAnisoBTensorEigenvalue2() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_aniso_B_tensor_eigenvalue_2", this); } public FloatColumnBuilder enterPdbxAnisoBTensorEigenvalue3() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_aniso_B_tensor_eigenvalue_3", this); } public StrColumnBuilder enterPdbxOrthogonalizationConvention() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_orthogonalization_convention", this); } public FloatColumnBuilder enterPdbxPercentPossibleEllipsoidal() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_percent_possible_ellipsoidal", this); } public FloatColumnBuilder enterPdbxPercentPossibleSpherical() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_percent_possible_spherical", this); } public FloatColumnBuilder enterPdbxPercentPossibleEllipsoidalAnomalous() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_percent_possible_ellipsoidal_anomalous", this); } public FloatColumnBuilder enterPdbxPercentPossibleSphericalAnomalous() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_percent_possible_spherical_anomalous", this); } public FloatColumnBuilder enterPdbxRedundancyAnomalous() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_redundancy_anomalous", this); } public FloatColumnBuilder enterPdbxCCHalfAnomalous() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_CC_half_anomalous", this); } public FloatColumnBuilder enterPdbxAbsDiffOverSigmaAnomalous() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_absDiff_over_sigma_anomalous", this); } public FloatColumnBuilder enterPdbxPercentPossibleAnomalous() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_percent_possible_anomalous", this); } public FloatColumnBuilder enterPdbxObservedSignalThreshold() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_observed_signal_threshold", this); } public StrColumnBuilder enterPdbxSignalType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_signal_type", this); } public StrColumnBuilder enterPdbxSignalDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_signal_details", this); } public StrColumnBuilder enterPdbxSignalSoftwareId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_signal_software_id", this); } public StrColumnBuilder enterPdbxCCSplitMethod() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_CC_split_method", this); } } public static class ReflnsScaleBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "reflns_scale"; public ReflnsScaleBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterGroupCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "group_code", this); } public FloatColumnBuilder enterMeasF() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "meas_F", this); } public FloatColumnBuilder enterMeasFSquared() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "meas_F_squared", this); } public FloatColumnBuilder enterMeasIntensity() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "meas_intensity", this); } } public static class ReflnsShellBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "reflns_shell"; public ReflnsShellBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public FloatColumnBuilder enterDResHigh() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "d_res_high", this); } public FloatColumnBuilder enterDResLow() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "d_res_low", this); } public FloatColumnBuilder enterMeanIOverSigIAll() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "meanI_over_sigI_all", this); } public FloatColumnBuilder enterMeanIOverSigIObs() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "meanI_over_sigI_obs", this); } public IntColumnBuilder enterNumberMeasuredAll() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "number_measured_all", this); } public IntColumnBuilder enterNumberMeasuredObs() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "number_measured_obs", this); } public IntColumnBuilder enterNumberPossible() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "number_possible", this); } public IntColumnBuilder enterNumberUniqueAll() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "number_unique_all", this); } public IntColumnBuilder enterNumberUniqueObs() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "number_unique_obs", this); } public FloatColumnBuilder enterPercentPossibleObs() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "percent_possible_obs", this); } public FloatColumnBuilder enterRmergeFAll() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "Rmerge_F_all", this); } public FloatColumnBuilder enterRmergeFObs() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "Rmerge_F_obs", this); } public FloatColumnBuilder enterMeanIOverSigIGt() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "meanI_over_sigI_gt", this); } public FloatColumnBuilder enterMeanIOverUIAll() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "meanI_over_uI_all", this); } public FloatColumnBuilder enterMeanIOverUIGt() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "meanI_over_uI_gt", this); } public IntColumnBuilder enterNumberMeasuredGt() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "number_measured_gt", this); } public IntColumnBuilder enterNumberUniqueGt() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "number_unique_gt", this); } public FloatColumnBuilder enterPercentPossibleGt() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "percent_possible_gt", this); } public FloatColumnBuilder enterRmergeFGt() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "Rmerge_F_gt", this); } public FloatColumnBuilder enterRmergeIGt() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "Rmerge_I_gt", this); } public FloatColumnBuilder enterPdbxRedundancy() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_redundancy", this); } public FloatColumnBuilder enterPdbxChiSquared() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_chi_squared", this); } public FloatColumnBuilder enterPdbxNetIOverSigmaIAll() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_netI_over_sigmaI_all", this); } public FloatColumnBuilder enterPdbxNetIOverSigmaIObs() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_netI_over_sigmaI_obs", this); } public FloatColumnBuilder enterPdbxRrimIAll() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_Rrim_I_all", this); } public FloatColumnBuilder enterPdbxRpimIAll() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_Rpim_I_all", this); } public IntColumnBuilder enterPdbxRejects() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_rejects", this); } public IntColumnBuilder enterPdbxOrdinal() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_ordinal", this); } public StrColumnBuilder enterPdbxDiffrnId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_diffrn_id", this); } public FloatColumnBuilder enterPdbxCCHalf() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_CC_half", this); } public FloatColumnBuilder enterPdbxCCStar() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_CC_star", this); } public FloatColumnBuilder enterPdbxRSplit() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_R_split", this); } public FloatColumnBuilder enterPdbxRedundancyReflnsObs() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_redundancy_reflns_obs", this); } public IntColumnBuilder enterPdbxNumberAnomalous() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_number_anomalous", this); } public FloatColumnBuilder enterPdbxRrimIAllAnomalous() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_Rrim_I_all_anomalous", this); } public FloatColumnBuilder enterPdbxRpimIAllAnomalous() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_Rpim_I_all_anomalous", this); } public FloatColumnBuilder enterPdbxRmergeIAllAnomalous() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_Rmerge_I_all_anomalous", this); } public FloatColumnBuilder enterPercentPossibleAll() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "percent_possible_all", this); } public FloatColumnBuilder enterRmergeIAll() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "Rmerge_I_all", this); } public FloatColumnBuilder enterRmergeIObs() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "Rmerge_I_obs", this); } public FloatColumnBuilder enterPdbxRsymValue() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_Rsym_value", this); } public FloatColumnBuilder enterPdbxPercentPossibleEllipsoidal() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_percent_possible_ellipsoidal", this); } public FloatColumnBuilder enterPdbxPercentPossibleSpherical() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_percent_possible_spherical", this); } public FloatColumnBuilder enterPdbxPercentPossibleEllipsoidalAnomalous() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_percent_possible_ellipsoidal_anomalous", this); } public FloatColumnBuilder enterPdbxPercentPossibleSphericalAnomalous() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_percent_possible_spherical_anomalous", this); } public FloatColumnBuilder enterPdbxRedundancyAnomalous() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_redundancy_anomalous", this); } public FloatColumnBuilder enterPdbxCCHalfAnomalous() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_CC_half_anomalous", this); } public FloatColumnBuilder enterPdbxAbsDiffOverSigmaAnomalous() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_absDiff_over_sigma_anomalous", this); } public FloatColumnBuilder enterPdbxPercentPossibleAnomalous() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_percent_possible_anomalous", this); } } public static class SoftwareBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "software"; public SoftwareBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterCitationId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "citation_id", this); } public StrColumnBuilder enterClassification() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "classification", this); } public StrColumnBuilder enterCompilerName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "compiler_name", this); } public StrColumnBuilder enterCompilerVersion() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "compiler_version", this); } public StrColumnBuilder enterContactAuthor() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "contact_author", this); } public StrColumnBuilder enterContactAuthorEmail() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "contact_author_email", this); } public StrColumnBuilder enterDate() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "date", this); } public StrColumnBuilder enterDescription() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "description", this); } public StrColumnBuilder enterDependencies() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "dependencies", this); } public StrColumnBuilder enterHardware() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "hardware", this); } public StrColumnBuilder enterLanguage() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "language", this); } public StrColumnBuilder enterLocation() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "location", this); } public StrColumnBuilder enterMods() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "mods", this); } public StrColumnBuilder enterName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "name", this); } public StrColumnBuilder enterOs() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "os", this); } public StrColumnBuilder enterOsVersion() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "os_version", this); } public StrColumnBuilder enterType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "type", this); } public StrColumnBuilder enterVersion() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "version", this); } public IntColumnBuilder enterPdbxOrdinal() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_ordinal", this); } } public static class StructBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "struct"; public StructBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterEntryId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entry_id", this); } public StrColumnBuilder enterTitle() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "title", this); } public FloatColumnBuilder enterPdbxCenterOfMassX() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_center_of_mass_x", this); } public FloatColumnBuilder enterPdbxCenterOfMassY() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_center_of_mass_y", this); } public FloatColumnBuilder enterPdbxCenterOfMassZ() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_center_of_mass_z", this); } public StrColumnBuilder enterPdbxStructureDeterminationMethodology() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_structure_determination_methodology", this); } public StrColumnBuilder enterPdbxDescriptor() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_descriptor", this); } public StrColumnBuilder enterPdbxModelDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_model_details", this); } public FloatColumnBuilder enterPdbxFormulaWeight() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_formula_weight", this); } public StrColumnBuilder enterPdbxFormulaWeightMethod() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_formula_weight_method", this); } public StrColumnBuilder enterPdbxModelTypeDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_model_type_details", this); } public StrColumnBuilder enterPdbxCASPFlag() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_CASP_flag", this); } public StrColumnBuilder enterPdbxDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_details", this); } public StrColumnBuilder enterPdbxTitleText() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_title_text", this); } } public static class StructAsymBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "struct_asym"; public StructAsymBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } public StrColumnBuilder enterEntityId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entity_id", this); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterPdbxModified() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_modified", this); } public StrColumnBuilder enterPdbxBlankPDBChainidFlag() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_blank_PDB_chainid_flag", this); } public StrColumnBuilder enterPdbxPDBId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_PDB_id", this); } public StrColumnBuilder enterPdbxAltId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_alt_id", this); } public StrColumnBuilder enterPdbxType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_type", this); } public IntColumnBuilder enterPdbxOrder() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_order", this); } public StrColumnBuilder enterPdbxFractionPerAsymUnit() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_fraction_per_asym_unit", this); } public IntColumnBuilder enterPdbxMissingNumBeginOfChainNotInSeqres() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_missing_num_begin_of_chain_not_in_seqres", this); } public IntColumnBuilder enterPdbxMissingNumEndOfChainNotInSeqres() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_missing_num_end_of_chain_not_in_seqres", this); } public IntColumnBuilder enterPdbxMissingNumBeginOfChainInSeqres() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_missing_num_begin_of_chain_in_seqres", this); } } public static class StructBiolBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "struct_biol"; public StructBiolBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterPdbxParentBiolId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_parent_biol_id", this); } public FloatColumnBuilder enterPdbxFormulaWeight() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_formula_weight", this); } public StrColumnBuilder enterPdbxFormulaWeightMethod() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_formula_weight_method", this); } public StrColumnBuilder enterPdbxAggregationState() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_aggregation_state", this); } public StrColumnBuilder enterPdbxAssemblyMethod() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_assembly_method", this); } } public static class StructBiolGenBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "struct_biol_gen"; public StructBiolGenBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "asym_id", this); } public StrColumnBuilder enterBiolId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "biol_id", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } public StrColumnBuilder enterSymmetry() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "symmetry", this); } public StrColumnBuilder enterPdbxFullSymmetryOperation() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_full_symmetry_operation", this); } public IntColumnBuilder enterPdbxPDBOrder() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_PDB_order", this); } public StrColumnBuilder enterPdbxNewAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_new_asym_id", this); } public StrColumnBuilder enterPdbxNewPdbAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_new_pdb_asym_id", this); } public FloatColumnBuilder enterPdbxColorRed() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_color_red", this); } public FloatColumnBuilder enterPdbxColorGreen() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_color_green", this); } public FloatColumnBuilder enterPdbxColorBlue() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_color_blue", this); } public StrColumnBuilder enterPdbxAfterBeginResidueNo() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_after_begin_residue_no", this); } public StrColumnBuilder enterPdbxAfterEndResidueNo() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_after_end_residue_no", this); } public StrColumnBuilder enterPdbxBeforeBeginResidueNo() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_before_begin_residue_no", this); } public StrColumnBuilder enterPdbxBeforeEndResidueNo() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_before_end_residue_no", this); } } public static class StructBiolKeywordsBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "struct_biol_keywords"; public StructBiolKeywordsBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterBiolId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "biol_id", this); } public StrColumnBuilder enterText() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "text", this); } } public static class StructBiolViewBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "struct_biol_view"; public StructBiolViewBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterBiolId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "biol_id", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public FloatColumnBuilder enterRotMatrix11() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "rot_matrix[1][1]", this); } public FloatColumnBuilder enterRotMatrix12() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "rot_matrix[1][2]", this); } public FloatColumnBuilder enterRotMatrix13() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "rot_matrix[1][3]", this); } public FloatColumnBuilder enterRotMatrix21() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "rot_matrix[2][1]", this); } public FloatColumnBuilder enterRotMatrix22() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "rot_matrix[2][2]", this); } public FloatColumnBuilder enterRotMatrix23() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "rot_matrix[2][3]", this); } public FloatColumnBuilder enterRotMatrix31() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "rot_matrix[3][1]", this); } public FloatColumnBuilder enterRotMatrix32() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "rot_matrix[3][2]", this); } public FloatColumnBuilder enterRotMatrix33() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "rot_matrix[3][3]", this); } public FloatColumnBuilder enterPdbxVector1() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_vector[1]", this); } public FloatColumnBuilder enterPdbxVector2() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_vector[2]", this); } public FloatColumnBuilder enterPdbxVector3() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_vector[3]", this); } } public static class StructConfBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "struct_conf"; public StructConfBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterBegLabelAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "beg_label_asym_id", this); } public StrColumnBuilder enterBegLabelCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "beg_label_comp_id", this); } public IntColumnBuilder enterBegLabelSeqId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "beg_label_seq_id", this); } public StrColumnBuilder enterBegAuthAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "beg_auth_asym_id", this); } public StrColumnBuilder enterBegAuthCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "beg_auth_comp_id", this); } public IntColumnBuilder enterBegAuthSeqId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "beg_auth_seq_id", this); } public StrColumnBuilder enterConfTypeId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "conf_type_id", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } public StrColumnBuilder enterEndLabelAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "end_label_asym_id", this); } public StrColumnBuilder enterEndLabelCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "end_label_comp_id", this); } public IntColumnBuilder enterEndLabelSeqId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "end_label_seq_id", this); } public StrColumnBuilder enterEndAuthAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "end_auth_asym_id", this); } public StrColumnBuilder enterEndAuthCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "end_auth_comp_id", this); } public IntColumnBuilder enterEndAuthSeqId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "end_auth_seq_id", this); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterPdbxBegPDBInsCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_beg_PDB_ins_code", this); } public StrColumnBuilder enterPdbxEndPDBInsCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_end_PDB_ins_code", this); } public StrColumnBuilder enterPdbxPDBHelixClass() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_PDB_helix_class", this); } public IntColumnBuilder enterPdbxPDBHelixLength() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_PDB_helix_length", this); } public StrColumnBuilder enterPdbxPDBHelixId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_PDB_helix_id", this); } } public static class StructConfTypeBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "struct_conf_type"; public StructConfTypeBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterCriteria() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "criteria", this); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterReference() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "reference", this); } } public static class StructConnBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "struct_conn"; public StructConnBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterConnTypeId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "conn_type_id", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterPtnr1LabelAltId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "ptnr1_label_alt_id", this); } public StrColumnBuilder enterPtnr1LabelAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "ptnr1_label_asym_id", this); } public StrColumnBuilder enterPtnr1LabelAtomId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "ptnr1_label_atom_id", this); } public StrColumnBuilder enterPtnr1LabelCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "ptnr1_label_comp_id", this); } public IntColumnBuilder enterPtnr1LabelSeqId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "ptnr1_label_seq_id", this); } public StrColumnBuilder enterPtnr1AuthAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "ptnr1_auth_asym_id", this); } public StrColumnBuilder enterPtnr1AuthAtomId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "ptnr1_auth_atom_id", this); } public StrColumnBuilder enterPtnr1AuthCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "ptnr1_auth_comp_id", this); } public IntColumnBuilder enterPtnr1AuthSeqId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "ptnr1_auth_seq_id", this); } public StrColumnBuilder enterPtnr1Role() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "ptnr1_role", this); } public StrColumnBuilder enterPtnr1Symmetry() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "ptnr1_symmetry", this); } public StrColumnBuilder enterPtnr2LabelAltId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "ptnr2_label_alt_id", this); } public StrColumnBuilder enterPtnr2LabelAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "ptnr2_label_asym_id", this); } public StrColumnBuilder enterPtnr2LabelAtomId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "ptnr2_label_atom_id", this); } public StrColumnBuilder enterPtnr2LabelCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "ptnr2_label_comp_id", this); } public IntColumnBuilder enterPtnr2LabelSeqId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "ptnr2_label_seq_id", this); } public StrColumnBuilder enterPtnr2AuthAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "ptnr2_auth_asym_id", this); } public StrColumnBuilder enterPtnr2AuthAtomId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "ptnr2_auth_atom_id", this); } public StrColumnBuilder enterPtnr2AuthCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "ptnr2_auth_comp_id", this); } public IntColumnBuilder enterPtnr2AuthSeqId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "ptnr2_auth_seq_id", this); } public StrColumnBuilder enterPtnr2Role() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "ptnr2_role", this); } public StrColumnBuilder enterPtnr2Symmetry() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "ptnr2_symmetry", this); } public StrColumnBuilder enterPdbxPtnr1PDBInsCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_ptnr1_PDB_ins_code", this); } public StrColumnBuilder enterPdbxPtnr1AuthAltId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_ptnr1_auth_alt_id", this); } public StrColumnBuilder enterPdbxPtnr1LabelAltId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_ptnr1_label_alt_id", this); } public StrColumnBuilder enterPdbxPtnr1StandardCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_ptnr1_standard_comp_id", this); } public StrColumnBuilder enterPdbxPtnr2PDBInsCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_ptnr2_PDB_ins_code", this); } public StrColumnBuilder enterPdbxPtnr2AuthAltId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_ptnr2_auth_alt_id", this); } public StrColumnBuilder enterPdbxPtnr2LabelAltId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_ptnr2_label_alt_id", this); } public StrColumnBuilder enterPdbxPtnr3AuthAltId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_ptnr3_auth_alt_id", this); } public StrColumnBuilder enterPdbxPtnr3AuthAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_ptnr3_auth_asym_id", this); } public StrColumnBuilder enterPdbxPtnr3AuthAtomId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_ptnr3_auth_atom_id", this); } public StrColumnBuilder enterPdbxPtnr3AuthCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_ptnr3_auth_comp_id", this); } public StrColumnBuilder enterPdbxPtnr3PDBInsCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_ptnr3_PDB_ins_code", this); } public StrColumnBuilder enterPdbxPtnr3AuthSeqId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_ptnr3_auth_seq_id", this); } public StrColumnBuilder enterPdbxPtnr3LabelAltId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_ptnr3_label_alt_id", this); } public StrColumnBuilder enterPdbxPtnr3LabelAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_ptnr3_label_asym_id", this); } public StrColumnBuilder enterPdbxPtnr3LabelAtomId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_ptnr3_label_atom_id", this); } public StrColumnBuilder enterPdbxPtnr3LabelCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_ptnr3_label_comp_id", this); } public IntColumnBuilder enterPdbxPtnr3LabelSeqId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_ptnr3_label_seq_id", this); } public StrColumnBuilder enterPdbxPDBId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_PDB_id", this); } public FloatColumnBuilder enterPdbxDistValue() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_dist_value", this); } public StrColumnBuilder enterPdbxValueOrder() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_value_order", this); } public StrColumnBuilder enterPdbxLeavingAtomFlag() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_leaving_atom_flag", this); } public StrColumnBuilder enterPdbxPtnr1ModName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_ptnr1_mod_name", this); } public StrColumnBuilder enterPdbxPtnr1SugarName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_ptnr1_sugar_name", this); } public StrColumnBuilder enterPdbxPtnr1ReplacedAtom() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_ptnr1_replaced_atom", this); } public StrColumnBuilder enterPdbxPtnr3AuthInsCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_ptnr3_auth_ins_code", this); } public StrColumnBuilder enterPdbxPtnr1AtomStereoConfig() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_ptnr1_atom_stereo_config", this); } public StrColumnBuilder enterPdbxPtnr1LeavingAtomId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_ptnr1_leaving_atom_id", this); } public StrColumnBuilder enterPdbxPtnr2AtomStereoConfig() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_ptnr2_atom_stereo_config", this); } public StrColumnBuilder enterPdbxPtnr2LeavingAtomId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_ptnr2_leaving_atom_id", this); } public StrColumnBuilder enterPdbxRole() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_role", this); } } public static class StructConnTypeBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "struct_conn_type"; public StructConnTypeBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterCriteria() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "criteria", this); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterReference() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "reference", this); } } public static class StructKeywordsBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "struct_keywords"; public StructKeywordsBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterEntryId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entry_id", this); } public StrColumnBuilder enterText() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "text", this); } public StrColumnBuilder enterPdbxKeywords() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_keywords", this); } public StrColumnBuilder enterPdbxDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_details", this); } } public static class StructMonDetailsBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "struct_mon_details"; public StructMonDetailsBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterEntryId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entry_id", this); } public FloatColumnBuilder enterProtCis() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "prot_cis", this); } public StrColumnBuilder enterRSCC() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "RSCC", this); } public StrColumnBuilder enterRSR() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "RSR", this); } } public static class StructMonNuclBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "struct_mon_nucl"; public StructMonNuclBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public FloatColumnBuilder enterAlpha() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "alpha", this); } public StrColumnBuilder enterAuthAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_asym_id", this); } public StrColumnBuilder enterAuthCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_comp_id", this); } public StrColumnBuilder enterAuthSeqId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_seq_id", this); } public FloatColumnBuilder enterBeta() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "beta", this); } public FloatColumnBuilder enterChi1() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "chi1", this); } public FloatColumnBuilder enterChi2() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "chi2", this); } public FloatColumnBuilder enterDelta() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "delta", this); } public FloatColumnBuilder enterDetails() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } public FloatColumnBuilder enterEpsilon() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "epsilon", this); } public FloatColumnBuilder enterGamma() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "gamma", this); } public StrColumnBuilder enterLabelAltId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label_alt_id", this); } public StrColumnBuilder enterLabelAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label_asym_id", this); } public StrColumnBuilder enterLabelCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label_comp_id", this); } public IntColumnBuilder enterLabelSeqId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "label_seq_id", this); } public FloatColumnBuilder enterMeanBAll() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "mean_B_all", this); } public FloatColumnBuilder enterMeanBBase() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "mean_B_base", this); } public FloatColumnBuilder enterMeanBPhos() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "mean_B_phos", this); } public FloatColumnBuilder enterMeanBSugar() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "mean_B_sugar", this); } public FloatColumnBuilder enterNu0() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "nu0", this); } public FloatColumnBuilder enterNu1() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "nu1", this); } public FloatColumnBuilder enterNu2() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "nu2", this); } public FloatColumnBuilder enterNu3() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "nu3", this); } public FloatColumnBuilder enterNu4() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "nu4", this); } public FloatColumnBuilder enterP() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "P", this); } public FloatColumnBuilder enterRSCCAll() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "RSCC_all", this); } public FloatColumnBuilder enterRSCCBase() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "RSCC_base", this); } public FloatColumnBuilder enterRSCCPhos() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "RSCC_phos", this); } public FloatColumnBuilder enterRSCCSugar() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "RSCC_sugar", this); } public FloatColumnBuilder enterRSRAll() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "RSR_all", this); } public FloatColumnBuilder enterRSRBase() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "RSR_base", this); } public FloatColumnBuilder enterRSRPhos() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "RSR_phos", this); } public FloatColumnBuilder enterRSRSugar() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "RSR_sugar", this); } public FloatColumnBuilder enterTau0() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "tau0", this); } public FloatColumnBuilder enterTau1() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "tau1", this); } public FloatColumnBuilder enterTau2() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "tau2", this); } public FloatColumnBuilder enterTau3() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "tau3", this); } public FloatColumnBuilder enterTau4() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "tau4", this); } public FloatColumnBuilder enterTaum() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "taum", this); } public FloatColumnBuilder enterZeta() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "zeta", this); } } public static class StructMonProtBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "struct_mon_prot"; public StructMonProtBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public FloatColumnBuilder enterChi1() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "chi1", this); } public FloatColumnBuilder enterChi2() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "chi2", this); } public FloatColumnBuilder enterChi3() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "chi3", this); } public FloatColumnBuilder enterChi4() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "chi4", this); } public FloatColumnBuilder enterChi5() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "chi5", this); } public FloatColumnBuilder enterDetails() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } public StrColumnBuilder enterLabelAltId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label_alt_id", this); } public StrColumnBuilder enterLabelAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label_asym_id", this); } public StrColumnBuilder enterLabelCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label_comp_id", this); } public IntColumnBuilder enterLabelSeqId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "label_seq_id", this); } public StrColumnBuilder enterAuthAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_asym_id", this); } public StrColumnBuilder enterAuthCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_comp_id", this); } public StrColumnBuilder enterAuthSeqId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_seq_id", this); } public FloatColumnBuilder enterRSCCAll() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "RSCC_all", this); } public FloatColumnBuilder enterRSCCMain() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "RSCC_main", this); } public FloatColumnBuilder enterRSCCSide() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "RSCC_side", this); } public FloatColumnBuilder enterRSRAll() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "RSR_all", this); } public FloatColumnBuilder enterRSRMain() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "RSR_main", this); } public FloatColumnBuilder enterRSRSide() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "RSR_side", this); } public FloatColumnBuilder enterMeanBAll() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "mean_B_all", this); } public FloatColumnBuilder enterMeanBMain() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "mean_B_main", this); } public FloatColumnBuilder enterMeanBSide() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "mean_B_side", this); } public FloatColumnBuilder enterOmega() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "omega", this); } public FloatColumnBuilder enterPhi() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "phi", this); } public FloatColumnBuilder enterPsi() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "psi", this); } } public static class StructMonProtCisBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "struct_mon_prot_cis"; public StructMonProtCisBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterLabelAltId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label_alt_id", this); } public StrColumnBuilder enterLabelAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label_asym_id", this); } public StrColumnBuilder enterLabelCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label_comp_id", this); } public IntColumnBuilder enterLabelSeqId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "label_seq_id", this); } public StrColumnBuilder enterAuthAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_asym_id", this); } public StrColumnBuilder enterAuthCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_comp_id", this); } public StrColumnBuilder enterAuthSeqId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_seq_id", this); } public StrColumnBuilder enterPdbxAuthAsymId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_auth_asym_id_2", this); } public StrColumnBuilder enterPdbxAuthCompId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_auth_comp_id_2", this); } public StrColumnBuilder enterPdbxAuthSeqId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_auth_seq_id_2", this); } public StrColumnBuilder enterPdbxLabelAsymId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_label_asym_id_2", this); } public StrColumnBuilder enterPdbxLabelCompId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_label_comp_id_2", this); } public IntColumnBuilder enterPdbxLabelSeqId2() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_label_seq_id_2", this); } public StrColumnBuilder enterPdbxPDBInsCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_PDB_ins_code", this); } public StrColumnBuilder enterPdbxPDBInsCode2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_PDB_ins_code_2", this); } public IntColumnBuilder enterPdbxPDBModelNum() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_PDB_model_num", this); } public StrColumnBuilder enterPdbxOmegaAngle() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_omega_angle", this); } public StrColumnBuilder enterPdbxId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_id", this); } public StrColumnBuilder enterPdbxAuthInsCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_auth_ins_code", this); } public StrColumnBuilder enterPdbxAuthInsCode2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_auth_ins_code_2", this); } } public static class StructNcsDomBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "struct_ncs_dom"; public StructNcsDomBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterPdbxEnsId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_ens_id", this); } } public static class StructNcsDomLimBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "struct_ncs_dom_lim"; public StructNcsDomLimBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterBegLabelAltId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "beg_label_alt_id", this); } public StrColumnBuilder enterBegLabelAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "beg_label_asym_id", this); } public StrColumnBuilder enterBegLabelCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "beg_label_comp_id", this); } public IntColumnBuilder enterBegLabelSeqId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "beg_label_seq_id", this); } public StrColumnBuilder enterBegAuthAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "beg_auth_asym_id", this); } public StrColumnBuilder enterBegAuthCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "beg_auth_comp_id", this); } public StrColumnBuilder enterBegAuthSeqId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "beg_auth_seq_id", this); } public StrColumnBuilder enterDomId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "dom_id", this); } public StrColumnBuilder enterEndLabelAltId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "end_label_alt_id", this); } public StrColumnBuilder enterEndLabelAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "end_label_asym_id", this); } public StrColumnBuilder enterEndLabelCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "end_label_comp_id", this); } public IntColumnBuilder enterEndLabelSeqId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "end_label_seq_id", this); } public StrColumnBuilder enterEndAuthAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "end_auth_asym_id", this); } public StrColumnBuilder enterEndAuthCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "end_auth_comp_id", this); } public StrColumnBuilder enterEndAuthSeqId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "end_auth_seq_id", this); } public StrColumnBuilder enterSelectionDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "selection_details", this); } public IntColumnBuilder enterPdbxComponentId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_component_id", this); } public FloatColumnBuilder enterPdbxRefineCode() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_refine_code", this); } public StrColumnBuilder enterPdbxEnsId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_ens_id", this); } } public static class StructNcsEnsBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "struct_ncs_ens"; public StructNcsEnsBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterPointGroup() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "point_group", this); } } public static class StructNcsEnsGenBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "struct_ncs_ens_gen"; public StructNcsEnsGenBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterDomId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "dom_id_1", this); } public StrColumnBuilder enterDomId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "dom_id_2", this); } public StrColumnBuilder enterEnsId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "ens_id", this); } public IntColumnBuilder enterOperId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "oper_id", this); } } public static class StructNcsOperBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "struct_ncs_oper"; public StructNcsOperBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "code", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } public IntColumnBuilder enterId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public FloatColumnBuilder enterMatrix11() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "matrix[1][1]", this); } public FloatColumnBuilder enterMatrix12() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "matrix[1][2]", this); } public FloatColumnBuilder enterMatrix13() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "matrix[1][3]", this); } public FloatColumnBuilder enterMatrix21() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "matrix[2][1]", this); } public FloatColumnBuilder enterMatrix22() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "matrix[2][2]", this); } public FloatColumnBuilder enterMatrix23() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "matrix[2][3]", this); } public FloatColumnBuilder enterMatrix31() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "matrix[3][1]", this); } public FloatColumnBuilder enterMatrix32() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "matrix[3][2]", this); } public FloatColumnBuilder enterMatrix33() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "matrix[3][3]", this); } public FloatColumnBuilder enterVector1() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "vector[1]", this); } public FloatColumnBuilder enterVector2() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "vector[2]", this); } public FloatColumnBuilder enterVector3() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "vector[3]", this); } } public static class StructRefBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "struct_ref"; public StructRefBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterBiolId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "biol_id", this); } public StrColumnBuilder enterDbCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "db_code", this); } public StrColumnBuilder enterDbName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "db_name", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } public StrColumnBuilder enterEntityId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entity_id", this); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterSeqAlign() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "seq_align", this); } public StrColumnBuilder enterSeqDif() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "seq_dif", this); } public StrColumnBuilder enterPdbxDbAccession() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_db_accession", this); } public StrColumnBuilder enterPdbxDbIsoform() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_db_isoform", this); } public StrColumnBuilder enterPdbxSeqOneLetterCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_seq_one_letter_code", this); } public StrColumnBuilder enterPdbxAlignBegin() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_align_begin", this); } public StrColumnBuilder enterPdbxAlignEnd() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_align_end", this); } } public static class StructRefSeqBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "struct_ref_seq"; public StructRefSeqBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterAlignId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "align_id", this); } public IntColumnBuilder enterDbAlignBeg() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "db_align_beg", this); } public IntColumnBuilder enterDbAlignEnd() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "db_align_end", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } public StrColumnBuilder enterRefId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "ref_id", this); } public IntColumnBuilder enterSeqAlignBeg() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "seq_align_beg", this); } public IntColumnBuilder enterSeqAlignEnd() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "seq_align_end", this); } public StrColumnBuilder enterPdbxStrandId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_strand_id", this); } public StrColumnBuilder enterPdbxDbAccession() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_db_accession", this); } public StrColumnBuilder enterPdbxDbAlignBegInsCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_db_align_beg_ins_code", this); } public StrColumnBuilder enterPdbxDbAlignEndInsCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_db_align_end_ins_code", this); } public StrColumnBuilder enterPdbxPDBIdCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_PDB_id_code", this); } public StrColumnBuilder enterPdbxAuthSeqAlignBeg() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_auth_seq_align_beg", this); } public StrColumnBuilder enterPdbxAuthSeqAlignEnd() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_auth_seq_align_end", this); } public StrColumnBuilder enterPdbxSeqAlignBegInsCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_seq_align_beg_ins_code", this); } public StrColumnBuilder enterPdbxSeqAlignEndInsCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_seq_align_end_ins_code", this); } } public static class StructRefSeqDifBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "struct_ref_seq_dif"; public StructRefSeqDifBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterAlignId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "align_id", this); } public StrColumnBuilder enterDbMonId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "db_mon_id", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } public StrColumnBuilder enterMonId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "mon_id", this); } public IntColumnBuilder enterSeqNum() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "seq_num", this); } public StrColumnBuilder enterPdbxPdbIdCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_pdb_id_code", this); } public StrColumnBuilder enterPdbxPdbStrandId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_pdb_strand_id", this); } public StrColumnBuilder enterPdbxPdbInsCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_pdb_ins_code", this); } public StrColumnBuilder enterPdbxAuthSeqNum() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_auth_seq_num", this); } public StrColumnBuilder enterPdbxSeqDbName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_seq_db_name", this); } public StrColumnBuilder enterPdbxSeqDbAccessionCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_seq_db_accession_code", this); } public StrColumnBuilder enterPdbxSeqDbSeqNum() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_seq_db_seq_num", this); } public IntColumnBuilder enterPdbxOrdinal() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_ordinal", this); } } public static class StructSheetBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "struct_sheet"; public StructSheetBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public IntColumnBuilder enterNumberStrands() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "number_strands", this); } public StrColumnBuilder enterType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "type", this); } } public static class StructSheetHbondBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "struct_sheet_hbond"; public StructSheetHbondBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterRange1BegLabelAtomId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "range_1_beg_label_atom_id", this); } public IntColumnBuilder enterRange1BegLabelSeqId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "range_1_beg_label_seq_id", this); } public StrColumnBuilder enterRange1EndLabelAtomId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "range_1_end_label_atom_id", this); } public IntColumnBuilder enterRange1EndLabelSeqId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "range_1_end_label_seq_id", this); } public StrColumnBuilder enterRange2BegLabelAtomId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "range_2_beg_label_atom_id", this); } public IntColumnBuilder enterRange2BegLabelSeqId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "range_2_beg_label_seq_id", this); } public StrColumnBuilder enterRange2EndLabelAtomId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "range_2_end_label_atom_id", this); } public IntColumnBuilder enterRange2EndLabelSeqId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "range_2_end_label_seq_id", this); } public StrColumnBuilder enterRange1BegAuthAtomId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "range_1_beg_auth_atom_id", this); } public StrColumnBuilder enterRange1BegAuthSeqId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "range_1_beg_auth_seq_id", this); } public StrColumnBuilder enterRange1EndAuthAtomId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "range_1_end_auth_atom_id", this); } public StrColumnBuilder enterRange1EndAuthSeqId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "range_1_end_auth_seq_id", this); } public StrColumnBuilder enterRange2BegAuthAtomId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "range_2_beg_auth_atom_id", this); } public StrColumnBuilder enterRange2BegAuthSeqId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "range_2_beg_auth_seq_id", this); } public StrColumnBuilder enterRange2EndAuthAtomId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "range_2_end_auth_atom_id", this); } public StrColumnBuilder enterRange2EndAuthSeqId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "range_2_end_auth_seq_id", this); } public StrColumnBuilder enterRangeId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "range_id_1", this); } public StrColumnBuilder enterRangeId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "range_id_2", this); } public StrColumnBuilder enterSheetId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "sheet_id", this); } public StrColumnBuilder enterPdbxRange1BegAuthCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_range_1_beg_auth_comp_id", this); } public StrColumnBuilder enterPdbxRange1BegAuthAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_range_1_beg_auth_asym_id", this); } public StrColumnBuilder enterPdbxRange1EndAuthCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_range_1_end_auth_comp_id", this); } public StrColumnBuilder enterPdbxRange1EndAuthAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_range_1_end_auth_asym_id", this); } public StrColumnBuilder enterPdbxRange1BegLabelCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_range_1_beg_label_comp_id", this); } public StrColumnBuilder enterPdbxRange1BegLabelAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_range_1_beg_label_asym_id", this); } public StrColumnBuilder enterPdbxRange1BegPDBInsCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_range_1_beg_PDB_ins_code", this); } public StrColumnBuilder enterPdbxRange1EndLabelCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_range_1_end_label_comp_id", this); } public StrColumnBuilder enterPdbxRange1EndLabelAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_range_1_end_label_asym_id", this); } public StrColumnBuilder enterPdbxRange1EndPDBInsCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_range_1_end_PDB_ins_code", this); } public StrColumnBuilder enterPdbxRange2BegLabelCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_range_2_beg_label_comp_id", this); } public StrColumnBuilder enterPdbxRange2BegLabelAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_range_2_beg_label_asym_id", this); } public StrColumnBuilder enterPdbxRange2BegPDBInsCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_range_2_beg_PDB_ins_code", this); } public StrColumnBuilder enterPdbxRange2EndLabelCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_range_2_end_label_comp_id", this); } public StrColumnBuilder enterPdbxRange2EndLabelAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_range_2_end_label_asym_id", this); } public StrColumnBuilder enterPdbxRange2EndLabelInsCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_range_2_end_label_ins_code", this); } } public static class StructSheetOrderBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "struct_sheet_order"; public StructSheetOrderBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterOffset() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "offset", this); } public StrColumnBuilder enterRangeId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "range_id_1", this); } public StrColumnBuilder enterRangeId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "range_id_2", this); } public StrColumnBuilder enterSense() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "sense", this); } public StrColumnBuilder enterSheetId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "sheet_id", this); } } public static class StructSheetRangeBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "struct_sheet_range"; public StructSheetRangeBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterBegLabelAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "beg_label_asym_id", this); } public StrColumnBuilder enterBegLabelCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "beg_label_comp_id", this); } public IntColumnBuilder enterBegLabelSeqId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "beg_label_seq_id", this); } public StrColumnBuilder enterEndLabelAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "end_label_asym_id", this); } public StrColumnBuilder enterEndLabelCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "end_label_comp_id", this); } public IntColumnBuilder enterEndLabelSeqId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "end_label_seq_id", this); } public StrColumnBuilder enterBegAuthAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "beg_auth_asym_id", this); } public StrColumnBuilder enterBegAuthCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "beg_auth_comp_id", this); } public IntColumnBuilder enterBegAuthSeqId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "beg_auth_seq_id", this); } public StrColumnBuilder enterEndAuthAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "end_auth_asym_id", this); } public StrColumnBuilder enterEndAuthCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "end_auth_comp_id", this); } public IntColumnBuilder enterEndAuthSeqId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "end_auth_seq_id", this); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterSheetId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "sheet_id", this); } public StrColumnBuilder enterSymmetry() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "symmetry", this); } public StrColumnBuilder enterPdbxBegPDBInsCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_beg_PDB_ins_code", this); } public StrColumnBuilder enterPdbxEndPDBInsCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_end_PDB_ins_code", this); } } public static class StructSheetTopologyBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "struct_sheet_topology"; public StructSheetTopologyBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterOffset() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "offset", this); } public StrColumnBuilder enterRangeId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "range_id_1", this); } public StrColumnBuilder enterRangeId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "range_id_2", this); } public StrColumnBuilder enterSense() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "sense", this); } public StrColumnBuilder enterSheetId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "sheet_id", this); } } public static class StructSiteBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "struct_site"; public StructSiteBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public IntColumnBuilder enterPdbxNumResidues() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_num_residues", this); } public StrColumnBuilder enterPdbxEvidenceCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_evidence_code", this); } public StrColumnBuilder enterPdbxAuthAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_auth_asym_id", this); } public StrColumnBuilder enterPdbxAuthCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_auth_comp_id", this); } public StrColumnBuilder enterPdbxAuthSeqId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_auth_seq_id", this); } public StrColumnBuilder enterPdbxAuthInsCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_auth_ins_code", this); } } public static class StructSiteGenBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "struct_site_gen"; public StructSiteGenBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterLabelAltId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label_alt_id", this); } public StrColumnBuilder enterLabelAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label_asym_id", this); } public StrColumnBuilder enterLabelAtomId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label_atom_id", this); } public StrColumnBuilder enterLabelCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label_comp_id", this); } public IntColumnBuilder enterLabelSeqId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "label_seq_id", this); } public StrColumnBuilder enterAuthAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_asym_id", this); } public StrColumnBuilder enterAuthAtomId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_atom_id", this); } public StrColumnBuilder enterAuthCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_comp_id", this); } public StrColumnBuilder enterAuthSeqId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_seq_id", this); } public StrColumnBuilder enterSiteId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "site_id", this); } public StrColumnBuilder enterSymmetry() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "symmetry", this); } public StrColumnBuilder enterPdbxAuthInsCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_auth_ins_code", this); } public IntColumnBuilder enterPdbxNumRes() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_num_res", this); } } public static class StructSiteKeywordsBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "struct_site_keywords"; public StructSiteKeywordsBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterSiteId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "site_id", this); } public StrColumnBuilder enterText() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "text", this); } } public static class StructSiteViewBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "struct_site_view"; public StructSiteViewBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public FloatColumnBuilder enterRotMatrix11() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "rot_matrix[1][1]", this); } public FloatColumnBuilder enterRotMatrix12() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "rot_matrix[1][2]", this); } public FloatColumnBuilder enterRotMatrix13() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "rot_matrix[1][3]", this); } public FloatColumnBuilder enterRotMatrix21() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "rot_matrix[2][1]", this); } public FloatColumnBuilder enterRotMatrix22() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "rot_matrix[2][2]", this); } public FloatColumnBuilder enterRotMatrix23() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "rot_matrix[2][3]", this); } public FloatColumnBuilder enterRotMatrix31() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "rot_matrix[3][1]", this); } public FloatColumnBuilder enterRotMatrix32() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "rot_matrix[3][2]", this); } public FloatColumnBuilder enterRotMatrix33() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "rot_matrix[3][3]", this); } public StrColumnBuilder enterSiteId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "site_id", this); } } public static class SymmetryBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "symmetry"; public SymmetryBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterEntryId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entry_id", this); } public StrColumnBuilder enterCellSetting() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "cell_setting", this); } public IntColumnBuilder enterIntTablesNumber() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "Int_Tables_number", this); } public StrColumnBuilder enterSpaceGroupNameHall() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "space_group_name_Hall", this); } public StrColumnBuilder enterSpaceGroupNameH_M() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "space_group_name_H-M", this); } public StrColumnBuilder enterPdbxFullSpaceGroupNameH_M() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_full_space_group_name_H-M", this); } } public static class SymmetryEquivBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "symmetry_equiv"; public SymmetryEquivBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterPosAsXyz() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pos_as_xyz", this); } } public static class AuditLinkBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "audit_link"; public AuditLinkBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterBlockCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "block_code", this); } public StrColumnBuilder enterBlockDescription() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "block_description", this); } } public static class DiffrnReflnsClassBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "diffrn_reflns_class"; public DiffrnReflnsClassBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public FloatColumnBuilder enterAvREq() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "av_R_eq", this); } public FloatColumnBuilder enterAvSgI_I() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "av_sgI/I", this); } public FloatColumnBuilder enterAvUI_I() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "av_uI/I", this); } public StrColumnBuilder enterCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "code", this); } public StrColumnBuilder enterDescription() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "description", this); } public FloatColumnBuilder enterDResHigh() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "d_res_high", this); } public FloatColumnBuilder enterDResLow() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "d_res_low", this); } public IntColumnBuilder enterNumber() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "number", this); } } public static class RefineLsClassBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "refine_ls_class"; public RefineLsClassBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "code", this); } public FloatColumnBuilder enterDResHigh() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "d_res_high", this); } public FloatColumnBuilder enterDResLow() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "d_res_low", this); } public FloatColumnBuilder enterRFactorGt() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "R_factor_gt", this); } public FloatColumnBuilder enterRFactorAll() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "R_factor_all", this); } public FloatColumnBuilder enterRFsqdFactor() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "R_Fsqd_factor", this); } public FloatColumnBuilder enterRIFactor() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "R_I_factor", this); } public FloatColumnBuilder enterWRFactorAll() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "wR_factor_all", this); } } public static class ReflnsClassBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "reflns_class"; public ReflnsClassBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "code", this); } public StrColumnBuilder enterDescription() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "description", this); } public FloatColumnBuilder enterDResHigh() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "d_res_high", this); } public FloatColumnBuilder enterDResLow() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "d_res_low", this); } public IntColumnBuilder enterNumberGt() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "number_gt", this); } public IntColumnBuilder enterNumberTotal() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "number_total", this); } public FloatColumnBuilder enterRFactorAll() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "R_factor_all", this); } public FloatColumnBuilder enterRFactorGt() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "R_factor_gt", this); } public FloatColumnBuilder enterRFsqdFactor() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "R_Fsqd_factor", this); } public FloatColumnBuilder enterRIFactor() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "R_I_factor", this); } public FloatColumnBuilder enterWRFactorAll() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "wR_factor_all", this); } } public static class SpaceGroupBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "space_group"; public SpaceGroupBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterCrystalSystem() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "crystal_system", this); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public IntColumnBuilder enterITNumber() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "IT_number", this); } public StrColumnBuilder enterNameHall() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "name_Hall", this); } public StrColumnBuilder enterNameH_MAlt() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "name_H-M_alt", this); } } public static class SpaceGroupSymopBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "space_group_symop"; public SpaceGroupSymopBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterOperationXyz() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "operation_xyz", this); } public StrColumnBuilder enterSgId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "sg_id", this); } } public static class ValenceParamBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "valence_param"; public ValenceParamBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterAtom1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_1", this); } public IntColumnBuilder enterAtom1Valence() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "atom_1_valence", this); } public StrColumnBuilder enterAtom2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_2", this); } public IntColumnBuilder enterAtom2Valence() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "atom_2_valence", this); } public FloatColumnBuilder enterB() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "B", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterRefId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "ref_id", this); } public FloatColumnBuilder enterRo() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "Ro", this); } } public static class ValenceRefBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "valence_ref"; public ValenceRefBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterReference() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "reference", this); } } public static class PdbxAuditBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_audit"; public PdbxAuditBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterEntryId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entry_id", this); } public StrColumnBuilder enterCurrentVersion() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "current_version", this); } } public static class PdbxVersionBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_version"; public PdbxVersionBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterEntryId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entry_id", this); } public StrColumnBuilder enterRevisionDate() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "revision_date", this); } public IntColumnBuilder enterMajorVersion() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "major_version", this); } public StrColumnBuilder enterMinorVersion() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "minor_version", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } public StrColumnBuilder enterRevisionType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "revision_type", this); } } public static class PdbxAuditAuthorBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_audit_author"; public PdbxAuditAuthorBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterAddress() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "address", this); } public StrColumnBuilder enterName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "name", this); } public IntColumnBuilder enterOrdinal() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "ordinal", this); } } public static class PdbxDatabaseMessageBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_database_message"; public PdbxDatabaseMessageBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterEntryId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entry_id", this); } public StrColumnBuilder enterMessageId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "message_id", this); } public StrColumnBuilder enterDate() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "date", this); } public StrColumnBuilder enterContentType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "content_type", this); } public StrColumnBuilder enterMessageType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "message_type", this); } public StrColumnBuilder enterSender() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "sender", this); } public StrColumnBuilder enterSenderAddressFax() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "sender_address_fax", this); } public StrColumnBuilder enterSenderAddressPhone() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "sender_address_phone", this); } public StrColumnBuilder enterSenderAddressEmail() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "sender_address_email", this); } public StrColumnBuilder enterSenderAddressMail() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "sender_address_mail", this); } public StrColumnBuilder enterReceiver() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "receiver", this); } public StrColumnBuilder enterReceiverAddressFax() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "receiver_address_fax", this); } public StrColumnBuilder enterReceiverAddressPhone() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "receiver_address_phone", this); } public StrColumnBuilder enterReceiverAddressEmail() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "receiver_address_email", this); } public StrColumnBuilder enterReceiverAddressMail() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "receiver_address_mail", this); } public StrColumnBuilder enterMessage() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "message", this); } } public static class PdbxDatabasePDBObsSprBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_database_PDB_obs_spr"; public PdbxDatabasePDBObsSprBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterDate() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "date", this); } public StrColumnBuilder enterPdbId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdb_id", this); } public StrColumnBuilder enterReplacePdbId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "replace_pdb_id", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } } public static class PdbxDatabaseProcBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_database_proc"; public PdbxDatabaseProcBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterEntryId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entry_id", this); } public StrColumnBuilder enterCycleId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "cycle_id", this); } public StrColumnBuilder enterDateBeginCycle() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "date_begin_cycle", this); } public StrColumnBuilder enterDateEndCycle() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "date_end_cycle", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } } public static class PdbxDatabaseRemarkBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_database_remark"; public PdbxDatabaseRemarkBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterText() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "text", this); } } public static class PdbxDatabaseStatusBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_database_status"; public PdbxDatabaseStatusBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterStatusCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "status_code", this); } public StrColumnBuilder enterAuthorReleaseStatusCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "author_release_status_code", this); } public StrColumnBuilder enterStatusCodeSf() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "status_code_sf", this); } public StrColumnBuilder enterStatusCodeMr() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "status_code_mr", this); } public StrColumnBuilder enterDepReleaseCodeCoordinates() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "dep_release_code_coordinates", this); } public StrColumnBuilder enterDepReleaseCodeSequence() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "dep_release_code_sequence", this); } public StrColumnBuilder enterDepReleaseCodeStructFact() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "dep_release_code_struct_fact", this); } public StrColumnBuilder enterDepReleaseCodeNmrConstraints() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "dep_release_code_nmr_constraints", this); } public StrColumnBuilder enterEntryId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entry_id", this); } public StrColumnBuilder enterRecvdDepositForm() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "recvd_deposit_form", this); } public StrColumnBuilder enterDateDepositionForm() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "date_deposition_form", this); } public StrColumnBuilder enterDateBeginDeposition() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "date_begin_deposition", this); } public StrColumnBuilder enterDateBeginProcessing() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "date_begin_processing", this); } public StrColumnBuilder enterDateEndProcessing() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "date_end_processing", this); } public StrColumnBuilder enterDateBeginReleasePreparation() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "date_begin_release_preparation", this); } public StrColumnBuilder enterDateAuthorReleaseRequest() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "date_author_release_request", this); } public StrColumnBuilder enterRecvdCoordinates() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "recvd_coordinates", this); } public StrColumnBuilder enterDateCoordinates() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "date_coordinates", this); } public StrColumnBuilder enterRecvdStructFact() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "recvd_struct_fact", this); } public StrColumnBuilder enterDateStructFact() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "date_struct_fact", this); } public StrColumnBuilder enterRecvdNmrConstraints() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "recvd_nmr_constraints", this); } public StrColumnBuilder enterDateNmrConstraints() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "date_nmr_constraints", this); } public StrColumnBuilder enterRecvdInternalApproval() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "recvd_internal_approval", this); } public StrColumnBuilder enterRecvdManuscript() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "recvd_manuscript", this); } public StrColumnBuilder enterDateManuscript() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "date_manuscript", this); } public StrColumnBuilder enterNameDepositor() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "name_depositor", this); } public StrColumnBuilder enterRecvdAuthorApproval() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "recvd_author_approval", this); } public StrColumnBuilder enterAuthorApprovalType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "author_approval_type", this); } public StrColumnBuilder enterDateAuthorApproval() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "date_author_approval", this); } public StrColumnBuilder enterRecvdInitialDepositionDate() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "recvd_initial_deposition_date", this); } public StrColumnBuilder enterDateSubmitted() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "date_submitted", this); } public StrColumnBuilder enterRcsbAnnotator() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "rcsb_annotator", this); } public StrColumnBuilder enterDateOfSfRelease() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "date_of_sf_release", this); } public StrColumnBuilder enterDateOfMrRelease() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "date_of_mr_release", this); } public StrColumnBuilder enterDateOfPDBRelease() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "date_of_PDB_release", this); } public StrColumnBuilder enterDateHoldCoordinates() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "date_hold_coordinates", this); } public StrColumnBuilder enterDateHoldStructFact() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "date_hold_struct_fact", this); } public StrColumnBuilder enterDateHoldNmrConstraints() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "date_hold_nmr_constraints", this); } public StrColumnBuilder enterHoldForPublication() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "hold_for_publication", this); } public StrColumnBuilder enterSGEntry() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "SG_entry", this); } public StrColumnBuilder enterPdbDateOfAuthorApproval() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdb_date_of_author_approval", this); } public StrColumnBuilder enterDepositSite() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "deposit_site", this); } public StrColumnBuilder enterProcessSite() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "process_site", this); } public StrColumnBuilder enterDepReleaseCodeChemicalShifts() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "dep_release_code_chemical_shifts", this); } public StrColumnBuilder enterRecvdChemicalShifts() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "recvd_chemical_shifts", this); } public StrColumnBuilder enterDateChemicalShifts() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "date_chemical_shifts", this); } public StrColumnBuilder enterDateHoldChemicalShifts() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "date_hold_chemical_shifts", this); } public StrColumnBuilder enterStatusCodeCs() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "status_code_cs", this); } public StrColumnBuilder enterDateOfCsRelease() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "date_of_cs_release", this); } public StrColumnBuilder enterDateNmrData() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "date_nmr_data", this); } public StrColumnBuilder enterDateHoldNmrData() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "date_hold_nmr_data", this); } public StrColumnBuilder enterDateOfNmrDataRelease() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "date_of_nmr_data_release", this); } public StrColumnBuilder enterDepReleaseCodeNmrData() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "dep_release_code_nmr_data", this); } public StrColumnBuilder enterRecvdNmrData() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "recvd_nmr_data", this); } public StrColumnBuilder enterStatusCodeNmrData() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "status_code_nmr_data", this); } public StrColumnBuilder enterMethodsDevelopmentCategory() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "methods_development_category", this); } public StrColumnBuilder enterPdbFormatCompatible() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdb_format_compatible", this); } public StrColumnBuilder enterPostRelStatus() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "post_rel_status", this); } public StrColumnBuilder enterPostRelRecvdCoord() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "post_rel_recvd_coord", this); } public StrColumnBuilder enterPostRelRecvdCoordDate() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "post_rel_recvd_coord_date", this); } public StrColumnBuilder enterAuthReqRelDate() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_req_rel_date", this); } public StrColumnBuilder enterNdbTid() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "ndb_tid", this); } public StrColumnBuilder enterStatusCoordinatesInNDB() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "status_coordinates_in_NDB", this); } public StrColumnBuilder enterDateRevised() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "date_revised", this); } public StrColumnBuilder enterReplacedEntryId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "replaced_entry_id", this); } public StrColumnBuilder enterRevisionId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "revision_id", this); } public StrColumnBuilder enterRevisionDescription() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "revision_description", this); } public StrColumnBuilder enterPdbxAnnotator() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_annotator", this); } public StrColumnBuilder enterDateOfNDBRelease() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "date_of_NDB_release", this); } public StrColumnBuilder enterDateReleasedToPDB() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "date_released_to_PDB", this); } public StrColumnBuilder enterSkipPDBREMARK500() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "skip_PDB_REMARK_500", this); } public StrColumnBuilder enterSkipPDBREMARK() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "skip_PDB_REMARK", this); } public StrColumnBuilder enterTitleSuppression() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "title_suppression", this); } public StrColumnBuilder enterDateAcceptedTermsAndConditions() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "date_accepted_terms_and_conditions", this); } } public static class PdbxEntityNameBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_entity_name"; public PdbxEntityNameBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterEntityId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entity_id", this); } public StrColumnBuilder enterName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "name", this); } public StrColumnBuilder enterNameType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "name_type", this); } } public static class PdbxPrereleaseSeqBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_prerelease_seq"; public PdbxPrereleaseSeqBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterEntityId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entity_id", this); } public StrColumnBuilder enterSeqOneLetterCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "seq_one_letter_code", this); } } public static class PdbxPolySeqSchemeBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_poly_seq_scheme"; public PdbxPolySeqSchemeBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "asym_id", this); } public StrColumnBuilder enterEntityId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entity_id", this); } public IntColumnBuilder enterSeqId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "seq_id", this); } public StrColumnBuilder enterHetero() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "hetero", this); } public StrColumnBuilder enterMonId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "mon_id", this); } public StrColumnBuilder enterPdbStrandId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdb_strand_id", this); } public IntColumnBuilder enterNdbSeqNum() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "ndb_seq_num", this); } public StrColumnBuilder enterPdbSeqNum() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdb_seq_num", this); } public StrColumnBuilder enterAuthSeqNum() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_seq_num", this); } public StrColumnBuilder enterPdbMonId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdb_mon_id", this); } public StrColumnBuilder enterAuthMonId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_mon_id", this); } public StrColumnBuilder enterPdbInsCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdb_ins_code", this); } } public static class PdbxNonpolySchemeBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_nonpoly_scheme"; public PdbxNonpolySchemeBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "asym_id", this); } public StrColumnBuilder enterEntityId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entity_id", this); } public StrColumnBuilder enterMonId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "mon_id", this); } public StrColumnBuilder enterPdbStrandId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdb_strand_id", this); } public StrColumnBuilder enterNdbSeqNum() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "ndb_seq_num", this); } public StrColumnBuilder enterPdbSeqNum() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdb_seq_num", this); } public StrColumnBuilder enterAuthSeqNum() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_seq_num", this); } public StrColumnBuilder enterPdbMonId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdb_mon_id", this); } public StrColumnBuilder enterAuthMonId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_mon_id", this); } public StrColumnBuilder enterPdbInsCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdb_ins_code", this); } } public static class PdbxRefineBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_refine"; public PdbxRefineBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterEntryId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entry_id", this); } public StrColumnBuilder enterPdbxRefineId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_refine_id", this); } public FloatColumnBuilder enterRFactorAllNoCutoff() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "R_factor_all_no_cutoff", this); } public FloatColumnBuilder enterRFactorObsNoCutoff() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "R_factor_obs_no_cutoff", this); } public FloatColumnBuilder enterFreeRFactor4sigCutoff() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "free_R_factor_4sig_cutoff", this); } public FloatColumnBuilder enterFreeRFactorNoCutoff() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "free_R_factor_no_cutoff", this); } public FloatColumnBuilder enterFreeRErrorNoCutoff() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "free_R_error_no_cutoff", this); } public FloatColumnBuilder enterFreeRValTestSetSizePercNoCutoff() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "free_R_val_test_set_size_perc_no_cutoff", this); } public FloatColumnBuilder enterFreeRValTestSetCtNoCutoff() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "free_R_val_test_set_ct_no_cutoff", this); } public FloatColumnBuilder enterNumberReflnsObsNoCutoff() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "number_reflns_obs_no_cutoff", this); } public FloatColumnBuilder enterRFactorAll4sigCutoff() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "R_factor_all_4sig_cutoff", this); } public FloatColumnBuilder enterRFactorObs4sigCutoff() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "R_factor_obs_4sig_cutoff", this); } public FloatColumnBuilder enterFreeRVal4sigCutoff() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "free_R_val_4sig_cutoff", this); } public FloatColumnBuilder enterFreeRValTestSetSizePerc4sigCutoff() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "free_R_val_test_set_size_perc_4sig_cutoff", this); } public FloatColumnBuilder enterFreeRValTestSetCt4sigCutoff() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "free_R_val_test_set_ct_4sig_cutoff", this); } public FloatColumnBuilder enterNumberReflnsObs4sigCutoff() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "number_reflns_obs_4sig_cutoff", this); } public FloatColumnBuilder enterFreeRValNoCutoff() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "free_R_val_no_cutoff", this); } } public static class PdbxStructSheetHbondBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_struct_sheet_hbond"; public PdbxStructSheetHbondBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterRangeId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "range_id_1", this); } public StrColumnBuilder enterRangeId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "range_id_2", this); } public StrColumnBuilder enterSheetId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "sheet_id", this); } public StrColumnBuilder enterRange1LabelAtomId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "range_1_label_atom_id", this); } public IntColumnBuilder enterRange1LabelSeqId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "range_1_label_seq_id", this); } public StrColumnBuilder enterRange1LabelCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "range_1_label_comp_id", this); } public StrColumnBuilder enterRange1LabelAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "range_1_label_asym_id", this); } public StrColumnBuilder enterRange1AuthAtomId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "range_1_auth_atom_id", this); } public StrColumnBuilder enterRange1AuthSeqId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "range_1_auth_seq_id", this); } public StrColumnBuilder enterRange1AuthCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "range_1_auth_comp_id", this); } public StrColumnBuilder enterRange1AuthAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "range_1_auth_asym_id", this); } public StrColumnBuilder enterRange1PDBInsCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "range_1_PDB_ins_code", this); } public StrColumnBuilder enterRange2LabelAtomId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "range_2_label_atom_id", this); } public IntColumnBuilder enterRange2LabelSeqId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "range_2_label_seq_id", this); } public StrColumnBuilder enterRange2LabelCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "range_2_label_comp_id", this); } public StrColumnBuilder enterRange2LabelAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "range_2_label_asym_id", this); } public StrColumnBuilder enterRange2AuthAtomId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "range_2_auth_atom_id", this); } public StrColumnBuilder enterRange2AuthSeqId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "range_2_auth_seq_id", this); } public StrColumnBuilder enterRange2AuthCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "range_2_auth_comp_id", this); } public StrColumnBuilder enterRange2AuthAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "range_2_auth_asym_id", this); } public StrColumnBuilder enterRange2PDBInsCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "range_2_PDB_ins_code", this); } } public static class PdbxXplorFileBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_xplor_file"; public PdbxXplorFileBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterSerialNo() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "serial_no", this); } public StrColumnBuilder enterPdbxRefineId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_refine_id", this); } public StrColumnBuilder enterParamFile() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "param_file", this); } public StrColumnBuilder enterTopolFile() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "topol_file", this); } } public static class PdbxRefineAuxFileBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_refine_aux_file"; public PdbxRefineAuxFileBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterSerialNo() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "serial_no", this); } public StrColumnBuilder enterPdbxRefineId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_refine_id", this); } public StrColumnBuilder enterFileName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "file_name", this); } public StrColumnBuilder enterFileType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "file_type", this); } } public static class PdbxDatabaseRelatedBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_database_related"; public PdbxDatabaseRelatedBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterDbName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "db_name", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } public StrColumnBuilder enterDbId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "db_id", this); } public StrColumnBuilder enterContentType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "content_type", this); } } public static class PdbxEntityAssemblyBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_entity_assembly"; public PdbxEntityAssemblyBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterEntityId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entity_id", this); } public StrColumnBuilder enterBiolId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "biol_id", this); } public IntColumnBuilder enterNumCopies() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "num_copies", this); } } public static class PdbxExptlCrystalGrowCompBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_exptl_crystal_grow_comp"; public PdbxExptlCrystalGrowCompBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterCrystalId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "crystal_id", this); } public StrColumnBuilder enterCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "comp_id", this); } public StrColumnBuilder enterCompName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "comp_name", this); } public StrColumnBuilder enterSolId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "sol_id", this); } public FloatColumnBuilder enterConc() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "conc", this); } public StrColumnBuilder enterConcRange() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "conc_range", this); } public StrColumnBuilder enterConcUnits() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "conc_units", this); } } public static class PdbxExptlCrystalGrowSolBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_exptl_crystal_grow_sol"; public PdbxExptlCrystalGrowSolBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterCrystalId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "crystal_id", this); } public StrColumnBuilder enterSolId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "sol_id", this); } public FloatColumnBuilder enterVolume() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "volume", this); } public StrColumnBuilder enterVolumeUnits() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "volume_units", this); } public FloatColumnBuilder enterPH() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pH", this); } } public static class PdbxExptlCrystalCryoTreatmentBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_exptl_crystal_cryo_treatment"; public PdbxExptlCrystalCryoTreatmentBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterCrystalId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "crystal_id", this); } public StrColumnBuilder enterFinalSolutionDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "final_solution_details", this); } public StrColumnBuilder enterSoakingDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "soaking_details", this); } public StrColumnBuilder enterCoolingDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "cooling_details", this); } public StrColumnBuilder enterAnnealingDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "annealing_details", this); } } public static class PdbxRefineTlsBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_refine_tls"; public PdbxRefineTlsBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterPdbxRefineId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_refine_id", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } public StrColumnBuilder enterMethod() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "method", this); } public FloatColumnBuilder enterOriginX() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "origin_x", this); } public FloatColumnBuilder enterOriginY() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "origin_y", this); } public FloatColumnBuilder enterOriginZ() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "origin_z", this); } public FloatColumnBuilder enterT11() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "T[1][1]", this); } public FloatColumnBuilder enterT11Esd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "T[1][1]_esd", this); } public FloatColumnBuilder enterT12() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "T[1][2]", this); } public FloatColumnBuilder enterT12Esd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "T[1][2]_esd", this); } public FloatColumnBuilder enterT13() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "T[1][3]", this); } public FloatColumnBuilder enterT13Esd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "T[1][3]_esd", this); } public FloatColumnBuilder enterT22() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "T[2][2]", this); } public FloatColumnBuilder enterT22Esd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "T[2][2]_esd", this); } public FloatColumnBuilder enterT23() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "T[2][3]", this); } public FloatColumnBuilder enterT23Esd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "T[2][3]_esd", this); } public FloatColumnBuilder enterT33() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "T[3][3]", this); } public FloatColumnBuilder enterT33Esd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "T[3][3]_esd", this); } public FloatColumnBuilder enterL11() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "L[1][1]", this); } public FloatColumnBuilder enterL11Esd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "L[1][1]_esd", this); } public FloatColumnBuilder enterL12() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "L[1][2]", this); } public FloatColumnBuilder enterL12Esd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "L[1][2]_esd", this); } public FloatColumnBuilder enterL13() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "L[1][3]", this); } public FloatColumnBuilder enterL13Esd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "L[1][3]_esd", this); } public FloatColumnBuilder enterL22() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "L[2][2]", this); } public FloatColumnBuilder enterL22Esd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "L[2][2]_esd", this); } public FloatColumnBuilder enterL23() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "L[2][3]", this); } public FloatColumnBuilder enterL23Esd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "L[2][3]_esd", this); } public FloatColumnBuilder enterL33() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "L[3][3]", this); } public FloatColumnBuilder enterL33Esd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "L[3][3]_esd", this); } public FloatColumnBuilder enterS11() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "S[1][1]", this); } public FloatColumnBuilder enterS11Esd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "S[1][1]_esd", this); } public FloatColumnBuilder enterS12() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "S[1][2]", this); } public FloatColumnBuilder enterS12Esd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "S[1][2]_esd", this); } public FloatColumnBuilder enterS13() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "S[1][3]", this); } public FloatColumnBuilder enterS13Esd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "S[1][3]_esd", this); } public FloatColumnBuilder enterS21() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "S[2][1]", this); } public FloatColumnBuilder enterS21Esd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "S[2][1]_esd", this); } public FloatColumnBuilder enterS22() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "S[2][2]", this); } public FloatColumnBuilder enterS22Esd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "S[2][2]_esd", this); } public FloatColumnBuilder enterS23() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "S[2][3]", this); } public FloatColumnBuilder enterS23Esd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "S[2][3]_esd", this); } public FloatColumnBuilder enterS31() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "S[3][1]", this); } public FloatColumnBuilder enterS31Esd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "S[3][1]_esd", this); } public FloatColumnBuilder enterS32() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "S[3][2]", this); } public FloatColumnBuilder enterS32Esd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "S[3][2]_esd", this); } public FloatColumnBuilder enterS33() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "S[3][3]", this); } public FloatColumnBuilder enterS33Esd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "S[3][3]_esd", this); } } public static class PdbxRefineTlsGroupBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_refine_tls_group"; public PdbxRefineTlsGroupBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterPdbxRefineId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_refine_id", this); } public StrColumnBuilder enterRefineTlsId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "refine_tls_id", this); } public StrColumnBuilder enterBegLabelAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "beg_label_asym_id", this); } public IntColumnBuilder enterBegLabelSeqId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "beg_label_seq_id", this); } public StrColumnBuilder enterBegAuthAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "beg_auth_asym_id", this); } public StrColumnBuilder enterBegAuthSeqId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "beg_auth_seq_id", this); } public StrColumnBuilder enterBegPDBInsCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "beg_PDB_ins_code", this); } public StrColumnBuilder enterEndLabelAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "end_label_asym_id", this); } public IntColumnBuilder enterEndLabelSeqId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "end_label_seq_id", this); } public StrColumnBuilder enterEndAuthAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "end_auth_asym_id", this); } public StrColumnBuilder enterEndAuthSeqId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "end_auth_seq_id", this); } public StrColumnBuilder enterEndPDBInsCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "end_PDB_ins_code", this); } public StrColumnBuilder enterSelection() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "selection", this); } public StrColumnBuilder enterSelectionDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "selection_details", this); } } public static class PdbxContactAuthorBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_contact_author"; public PdbxContactAuthorBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterAddress1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "address_1", this); } public StrColumnBuilder enterAddress2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "address_2", this); } public StrColumnBuilder enterAddress3() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "address_3", this); } public StrColumnBuilder enterLegacyAddress() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "legacy_address", this); } public StrColumnBuilder enterCity() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "city", this); } public StrColumnBuilder enterStateProvince() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "state_province", this); } public StrColumnBuilder enterPostalCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "postal_code", this); } public StrColumnBuilder enterEmail() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "email", this); } public StrColumnBuilder enterFax() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "fax", this); } public StrColumnBuilder enterNameFirst() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "name_first", this); } public StrColumnBuilder enterNameLast() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "name_last", this); } public StrColumnBuilder enterNameMi() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "name_mi", this); } public StrColumnBuilder enterNameSalutation() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "name_salutation", this); } public StrColumnBuilder enterCountry() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "country", this); } public StrColumnBuilder enterContinent() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "continent", this); } public StrColumnBuilder enterPhone() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "phone", this); } public StrColumnBuilder enterRole() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "role", this); } public StrColumnBuilder enterOrganizationType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "organization_type", this); } public StrColumnBuilder enterIdentifierORCID() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "identifier_ORCID", this); } } public static class PdbxSGProjectBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_SG_project"; public PdbxSGProjectBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterProjectName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "project_name", this); } public StrColumnBuilder enterFullNameOfCenter() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "full_name_of_center", this); } public StrColumnBuilder enterInitialOfCenter() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "initial_of_center", this); } } public static class PdbxAtomSiteAnisoTlsBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_atom_site_aniso_tls"; public PdbxAtomSiteAnisoTlsBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterTypeSymbol() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "type_symbol", this); } public StrColumnBuilder enterTlsGroupId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "tls_group_id", this); } public StrColumnBuilder enterAuthCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_comp_id", this); } public StrColumnBuilder enterAuthSeqId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_seq_id", this); } public StrColumnBuilder enterAuthAtomId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_atom_id", this); } public StrColumnBuilder enterAuthAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_asym_id", this); } public StrColumnBuilder enterPDBInsCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "PDB_ins_code", this); } public StrColumnBuilder enterLabelAltId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label_alt_id", this); } public StrColumnBuilder enterLabelAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label_asym_id", this); } public StrColumnBuilder enterLabelAtomId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label_atom_id", this); } public StrColumnBuilder enterLabelCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label_comp_id", this); } public IntColumnBuilder enterLabelSeqId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "label_seq_id", this); } public FloatColumnBuilder enterUTls11() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "U_tls[1][1]", this); } public FloatColumnBuilder enterUTls22() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "U_tls[2][2]", this); } public FloatColumnBuilder enterUTls33() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "U_tls[3][3]", this); } public FloatColumnBuilder enterUTls12() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "U_tls[1][2]", this); } public FloatColumnBuilder enterUTls13() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "U_tls[1][3]", this); } public FloatColumnBuilder enterUTls23() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "U_tls[2][3]", this); } } public static class PdbxNmrDetailsBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_nmr_details"; public PdbxNmrDetailsBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterEntryId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entry_id", this); } public StrColumnBuilder enterText() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "text", this); } } public static class PdbxNmrSampleDetailsBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_nmr_sample_details"; public PdbxNmrSampleDetailsBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterSolutionId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "solution_id", this); } public StrColumnBuilder enterContents() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "contents", this); } public StrColumnBuilder enterSolventSystem() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "solvent_system", this); } public StrColumnBuilder enterLabel() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label", this); } public StrColumnBuilder enterType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "type", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } } public static class PdbxNmrExptlSampleBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_nmr_exptl_sample"; public PdbxNmrExptlSampleBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterSolutionId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "solution_id", this); } public StrColumnBuilder enterComponent() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "component", this); } public FloatColumnBuilder enterConcentration() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "concentration", this); } public StrColumnBuilder enterConcentrationRange() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "concentration_range", this); } public StrColumnBuilder enterConcentrationUnits() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "concentration_units", this); } public StrColumnBuilder enterIsotopicLabeling() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "isotopic_labeling", this); } public FloatColumnBuilder enterConcentrationErr() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "concentration_err", this); } } public static class PdbxNmrExptlSampleConditionsBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_nmr_exptl_sample_conditions"; public PdbxNmrExptlSampleConditionsBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterConditionsId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "conditions_id", this); } public StrColumnBuilder enterTemperature() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "temperature", this); } public StrColumnBuilder enterPressureUnits() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pressure_units", this); } public StrColumnBuilder enterPressure() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pressure", this); } public StrColumnBuilder enterPH() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pH", this); } public StrColumnBuilder enterIonicStrength() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "ionic_strength", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } public FloatColumnBuilder enterIonicStrengthErr() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "ionic_strength_err", this); } public StrColumnBuilder enterIonicStrengthUnits() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "ionic_strength_units", this); } public StrColumnBuilder enterLabel() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label", this); } public FloatColumnBuilder enterPHErr() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pH_err", this); } public StrColumnBuilder enterPHUnits() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pH_units", this); } public FloatColumnBuilder enterPressureErr() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pressure_err", this); } public FloatColumnBuilder enterTemperatureErr() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "temperature_err", this); } public StrColumnBuilder enterTemperatureUnits() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "temperature_units", this); } } public static class PdbxNmrSpectrometerBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_nmr_spectrometer"; public PdbxNmrSpectrometerBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterSpectrometerId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "spectrometer_id", this); } public StrColumnBuilder enterModel() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "model", this); } public StrColumnBuilder enterType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "type", this); } public StrColumnBuilder enterManufacturer() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "manufacturer", this); } public FloatColumnBuilder enterFieldStrength() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "field_strength", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } public StrColumnBuilder enterName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "name", this); } } public static class PdbxNmrExptlBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_nmr_exptl"; public PdbxNmrExptlBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterExperimentId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "experiment_id", this); } public StrColumnBuilder enterConditionsId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "conditions_id", this); } public StrColumnBuilder enterSolutionId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "solution_id", this); } public StrColumnBuilder enterType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "type", this); } public IntColumnBuilder enterSpectrometerId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "spectrometer_id", this); } public StrColumnBuilder enterSampleState() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "sample_state", this); } } public static class PdbxNmrSoftwareBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_nmr_software"; public PdbxNmrSoftwareBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterOrdinal() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "ordinal", this); } public StrColumnBuilder enterClassification() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "classification", this); } public StrColumnBuilder enterName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "name", this); } public StrColumnBuilder enterVersion() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "version", this); } public StrColumnBuilder enterAuthors() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "authors", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } } public static class PdbxNmrConstraintsBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_nmr_constraints"; public PdbxNmrConstraintsBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterEntryId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entry_id", this); } public IntColumnBuilder enterNOEConstraintsTotal() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "NOE_constraints_total", this); } public IntColumnBuilder enterNOEIntraresidueTotalCount() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "NOE_intraresidue_total_count", this); } public IntColumnBuilder enterNOEInterentityTotalCount() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "NOE_interentity_total_count", this); } public IntColumnBuilder enterNOESequentialTotalCount() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "NOE_sequential_total_count", this); } public IntColumnBuilder enterNOEMediumRangeTotalCount() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "NOE_medium_range_total_count", this); } public IntColumnBuilder enterNOELongRangeTotalCount() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "NOE_long_range_total_count", this); } public IntColumnBuilder enterProteinPhiAngleConstraintsTotalCount() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "protein_phi_angle_constraints_total_count", this); } public IntColumnBuilder enterProteinPsiAngleConstraintsTotalCount() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "protein_psi_angle_constraints_total_count", this); } public IntColumnBuilder enterProteinChiAngleConstraintsTotalCount() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "protein_chi_angle_constraints_total_count", this); } public IntColumnBuilder enterProteinOtherAngleConstraintsTotalCount() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "protein_other_angle_constraints_total_count", this); } public StrColumnBuilder enterNOEInterprotonDistanceEvaluation() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "NOE_interproton_distance_evaluation", this); } public StrColumnBuilder enterNOEPseudoatomCorrections() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "NOE_pseudoatom_corrections", this); } public StrColumnBuilder enterNOEMotionalAveragingCorrection() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "NOE_motional_averaging_correction", this); } public IntColumnBuilder enterHydrogenBondConstraintsTotalCount() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "hydrogen_bond_constraints_total_count", this); } public IntColumnBuilder enterDisulfideBondConstraintsTotalCount() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "disulfide_bond_constraints_total_count", this); } public IntColumnBuilder enterNAAlpha_angleConstraintsTotalCount() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "NA_alpha-angle_constraints_total_count", this); } public IntColumnBuilder enterNABeta_angleConstraintsTotalCount() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "NA_beta-angle_constraints_total_count", this); } public IntColumnBuilder enterNAGamma_angleConstraintsTotalCount() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "NA_gamma-angle_constraints_total_count", this); } public IntColumnBuilder enterNADelta_angleConstraintsTotalCount() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "NA_delta-angle_constraints_total_count", this); } public IntColumnBuilder enterNAEpsilon_angleConstraintsTotalCount() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "NA_epsilon-angle_constraints_total_count", this); } public IntColumnBuilder enterNAChi_angleConstraintsTotalCount() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "NA_chi-angle_constraints_total_count", this); } public IntColumnBuilder enterNAOther_angleConstraintsTotalCount() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "NA_other-angle_constraints_total_count", this); } public IntColumnBuilder enterNASugarPuckerConstraintsTotalCount() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "NA_sugar_pucker_constraints_total_count", this); } } public static class PdbxNmrEnsembleBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_nmr_ensemble"; public PdbxNmrEnsembleBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterEntryId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entry_id", this); } public IntColumnBuilder enterConformersCalculatedTotalNumber() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "conformers_calculated_total_number", this); } public IntColumnBuilder enterConformersSubmittedTotalNumber() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "conformers_submitted_total_number", this); } public StrColumnBuilder enterConformerSelectionCriteria() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "conformer_selection_criteria", this); } public IntColumnBuilder enterRepresentativeConformer() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "representative_conformer", this); } public IntColumnBuilder enterAverageConstraintsPerResidue() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "average_constraints_per_residue", this); } public IntColumnBuilder enterAverageConstraintViolationsPerResidue() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "average_constraint_violations_per_residue", this); } public FloatColumnBuilder enterMaximumDistanceConstraintViolation() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "maximum_distance_constraint_violation", this); } public FloatColumnBuilder enterAverageDistanceConstraintViolation() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "average_distance_constraint_violation", this); } public FloatColumnBuilder enterMaximumUpperDistanceConstraintViolation() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "maximum_upper_distance_constraint_violation", this); } public FloatColumnBuilder enterMaximumLowerDistanceConstraintViolation() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "maximum_lower_distance_constraint_violation", this); } public StrColumnBuilder enterDistanceConstraintViolationMethod() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "distance_constraint_violation_method", this); } public FloatColumnBuilder enterMaximumTorsionAngleConstraintViolation() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "maximum_torsion_angle_constraint_violation", this); } public FloatColumnBuilder enterAverageTorsionAngleConstraintViolation() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "average_torsion_angle_constraint_violation", this); } public StrColumnBuilder enterTorsionAngleConstraintViolationMethod() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "torsion_angle_constraint_violation_method", this); } } public static class PdbxNmrEnsembleRmsBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_nmr_ensemble_rms"; public PdbxNmrEnsembleRmsBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterEntryId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entry_id", this); } public IntColumnBuilder enterResidueRangeBegin() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "residue_range_begin", this); } public StrColumnBuilder enterChainRangeBegin() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "chain_range_begin", this); } public IntColumnBuilder enterResidueRangeEnd() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "residue_range_end", this); } public StrColumnBuilder enterChainRangeEnd() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "chain_range_end", this); } public StrColumnBuilder enterAtomType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_type", this); } public FloatColumnBuilder enterDistanceRmsDev() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "distance_rms_dev", this); } public FloatColumnBuilder enterDistanceRmsDevError() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "distance_rms_dev_error", this); } public FloatColumnBuilder enterCovalentBondRmsDev() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "covalent_bond_rms_dev", this); } public FloatColumnBuilder enterCovalentBondRmsDevError() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "covalent_bond_rms_dev_error", this); } public FloatColumnBuilder enterBondAngleRmsDev() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "bond_angle_rms_dev", this); } public FloatColumnBuilder enterBondAngleRmsDevError() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "bond_angle_rms_dev_error", this); } public FloatColumnBuilder enterImproperTorsionAngleRmsDev() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "improper_torsion_angle_rms_dev", this); } public FloatColumnBuilder enterImproperTorsionAngleRmsDevError() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "improper_torsion_angle_rms_dev_error", this); } public FloatColumnBuilder enterPeptidePlanarityRmsDev() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "peptide_planarity_rms_dev", this); } public FloatColumnBuilder enterPeptidePlanarityRmsDevError() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "peptide_planarity_rms_dev_error", this); } public FloatColumnBuilder enterDihedralAnglesRmsDev() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "dihedral_angles_rms_dev", this); } public FloatColumnBuilder enterDihedralAnglesRmsDevError() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "dihedral_angles_rms_dev_error", this); } public StrColumnBuilder enterCoordAverageRmsdMethod() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "coord_average_rmsd_method", this); } } public static class PdbxNmrRepresentativeBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_nmr_representative"; public PdbxNmrRepresentativeBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterEntryId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entry_id", this); } public StrColumnBuilder enterConformerId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "conformer_id", this); } public StrColumnBuilder enterSelectionCriteria() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "selection_criteria", this); } } public static class PdbxNmrRefineBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_nmr_refine"; public PdbxNmrRefineBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterEntryId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entry_id", this); } public StrColumnBuilder enterMethod() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "method", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } public IntColumnBuilder enterSoftwareOrdinal() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "software_ordinal", this); } } public static class PdbxNmrForceConstantsBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_nmr_force_constants"; public PdbxNmrForceConstantsBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterEntryId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entry_id", this); } public FloatColumnBuilder enterExptlDistanceTerm() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "exptl_distance_term", this); } public StrColumnBuilder enterExptlDistanceTermUnits() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "exptl_distance_term_units", this); } public FloatColumnBuilder enterExptlTorsionAnglesTerm() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "exptl_torsion_angles_term", this); } public StrColumnBuilder enterExptlTorsionAnglesTermUnits() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "exptl_torsion_angles_term_units", this); } public FloatColumnBuilder enterExptlJCouplingTerm() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "exptl_J_coupling_term", this); } public StrColumnBuilder enterExptlJCouplingTermUnits() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "exptl_J_coupling_term_units", this); } public FloatColumnBuilder enterExptl13CShiftTerm() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "exptl_13C_shift_term", this); } public StrColumnBuilder enterExptl13CShiftTermUnits() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "exptl_13C_shift_term_units", this); } public FloatColumnBuilder enterExptl1HShiftTerm() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "exptl_1H_shift_term", this); } public StrColumnBuilder enterExptl1HShiftTermUnits() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "exptl_1H_shift_term_units", this); } public FloatColumnBuilder enterExptlDipolarCouplingTerm() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "exptl_dipolar_coupling_term", this); } public StrColumnBuilder enterExptlDipolarCouplingTermUnits() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "exptl_dipolar_coupling_term_units", this); } public FloatColumnBuilder enterExptlDIsotopeShiftTerm() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "exptl_D_isotope_shift_term", this); } public StrColumnBuilder enterExptlDIsotopeShiftTermUnits() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "exptl_D_isotope_shift_term_units", this); } public FloatColumnBuilder enterCovalentGeomBondTerm() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "covalent_geom_bond_term", this); } public StrColumnBuilder enterCovalentGeomBondTermUnits() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "covalent_geom_bond_term_units", this); } public FloatColumnBuilder enterCovalentGeomAnglesTerm() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "covalent_geom_angles_term", this); } public StrColumnBuilder enterCovalentGeomAnglesTermUnits() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "covalent_geom_angles_term_units", this); } public FloatColumnBuilder enterCovalentGeomImpropersTerm() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "covalent_geom_impropers_term", this); } public StrColumnBuilder enterCovalentGeomImpropersTermUnits() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "covalent_geom_impropers_term_units", this); } public StrColumnBuilder enterNon_bondedInterVanDerWaalsTermType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "non-bonded_inter_van_der_Waals_term_type", this); } public FloatColumnBuilder enterNon_bondedInterVanDerWaalsTerm() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "non-bonded_inter_van_der_Waals_term", this); } public StrColumnBuilder enterNon_bondedInterVanDerWaalsTermUnits() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "non-bonded_inter_van_der_Waals_term_units", this); } public FloatColumnBuilder enterNon_bondedInterConfDbPotentialTerm() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "non-bonded_inter_conf_db_potential_term", this); } public FloatColumnBuilder enterNon_bondedInterRadiusOfGyrationTerm() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "non-bonded_inter_radius_of_gyration_term", this); } public StrColumnBuilder enterNon_bondedInterRadiusOfGyrationTermUnits() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "non-bonded_inter_radius_of_gyration_term_units", this); } } public static class NdbStructConfNaBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "ndb_struct_conf_na"; public NdbStructConfNaBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterEntryId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entry_id", this); } public StrColumnBuilder enterFeature() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "feature", this); } public IntColumnBuilder enterFeatureCount() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "feature_count", this); } } public static class NdbStructFeatureNaBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "ndb_struct_feature_na"; public NdbStructFeatureNaBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterEntryId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entry_id", this); } public StrColumnBuilder enterFeature() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "feature", this); } public IntColumnBuilder enterFeatureCount() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "feature_count", this); } } public static class NdbStructNaBasePairBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "ndb_struct_na_base_pair"; public NdbStructNaBasePairBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterModelNumber() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "model_number", this); } public IntColumnBuilder enterPairNumber() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "pair_number", this); } public StrColumnBuilder enterPairName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pair_name", this); } public StrColumnBuilder enterILabelAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "i_label_asym_id", this); } public StrColumnBuilder enterILabelCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "i_label_comp_id", this); } public IntColumnBuilder enterILabelSeqId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "i_label_seq_id", this); } public StrColumnBuilder enterISymmetry() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "i_symmetry", this); } public StrColumnBuilder enterJLabelAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "j_label_asym_id", this); } public StrColumnBuilder enterJLabelCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "j_label_comp_id", this); } public IntColumnBuilder enterJLabelSeqId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "j_label_seq_id", this); } public StrColumnBuilder enterJSymmetry() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "j_symmetry", this); } public StrColumnBuilder enterIAuthAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "i_auth_asym_id", this); } public StrColumnBuilder enterIAuthSeqId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "i_auth_seq_id", this); } public StrColumnBuilder enterIPDBInsCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "i_PDB_ins_code", this); } public StrColumnBuilder enterJAuthAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "j_auth_asym_id", this); } public StrColumnBuilder enterJAuthSeqId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "j_auth_seq_id", this); } public StrColumnBuilder enterJPDBInsCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "j_PDB_ins_code", this); } public FloatColumnBuilder enterShear() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "shear", this); } public FloatColumnBuilder enterStretch() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "stretch", this); } public FloatColumnBuilder enterStagger() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "stagger", this); } public FloatColumnBuilder enterBuckle() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "buckle", this); } public FloatColumnBuilder enterPropeller() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "propeller", this); } public FloatColumnBuilder enterOpening() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "opening", this); } public IntColumnBuilder enterHbondType12() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "hbond_type_12", this); } public IntColumnBuilder enterHbondType28() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "hbond_type_28", this); } public StrColumnBuilder enterHbondTypeLeontisWesthof() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "hbond_type_leontis_westhof", this); } } public static class NdbStructNaBasePairStepBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "ndb_struct_na_base_pair_step"; public NdbStructNaBasePairStepBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterModelNumber() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "model_number", this); } public IntColumnBuilder enterStepNumber() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "step_number", this); } public StrColumnBuilder enterStepName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "step_name", this); } public StrColumnBuilder enterILabelAsymId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "i_label_asym_id_1", this); } public StrColumnBuilder enterILabelCompId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "i_label_comp_id_1", this); } public IntColumnBuilder enterILabelSeqId1() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "i_label_seq_id_1", this); } public StrColumnBuilder enterISymmetry1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "i_symmetry_1", this); } public StrColumnBuilder enterJLabelAsymId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "j_label_asym_id_1", this); } public StrColumnBuilder enterJLabelCompId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "j_label_comp_id_1", this); } public IntColumnBuilder enterJLabelSeqId1() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "j_label_seq_id_1", this); } public StrColumnBuilder enterJSymmetry1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "j_symmetry_1", this); } public StrColumnBuilder enterILabelAsymId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "i_label_asym_id_2", this); } public StrColumnBuilder enterILabelCompId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "i_label_comp_id_2", this); } public IntColumnBuilder enterILabelSeqId2() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "i_label_seq_id_2", this); } public StrColumnBuilder enterISymmetry2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "i_symmetry_2", this); } public StrColumnBuilder enterJLabelAsymId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "j_label_asym_id_2", this); } public StrColumnBuilder enterJLabelCompId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "j_label_comp_id_2", this); } public IntColumnBuilder enterJLabelSeqId2() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "j_label_seq_id_2", this); } public StrColumnBuilder enterJSymmetry2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "j_symmetry_2", this); } public StrColumnBuilder enterIAuthAsymId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "i_auth_asym_id_1", this); } public StrColumnBuilder enterIAuthSeqId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "i_auth_seq_id_1", this); } public StrColumnBuilder enterIPDBInsCode1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "i_PDB_ins_code_1", this); } public StrColumnBuilder enterJAuthAsymId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "j_auth_asym_id_1", this); } public StrColumnBuilder enterJAuthSeqId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "j_auth_seq_id_1", this); } public StrColumnBuilder enterJPDBInsCode1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "j_PDB_ins_code_1", this); } public StrColumnBuilder enterIAuthAsymId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "i_auth_asym_id_2", this); } public StrColumnBuilder enterIAuthSeqId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "i_auth_seq_id_2", this); } public StrColumnBuilder enterIPDBInsCode2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "i_PDB_ins_code_2", this); } public StrColumnBuilder enterJAuthAsymId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "j_auth_asym_id_2", this); } public StrColumnBuilder enterJAuthSeqId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "j_auth_seq_id_2", this); } public StrColumnBuilder enterJPDBInsCode2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "j_PDB_ins_code_2", this); } public FloatColumnBuilder enterShift() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "shift", this); } public FloatColumnBuilder enterSlide() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "slide", this); } public FloatColumnBuilder enterRise() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "rise", this); } public FloatColumnBuilder enterTilt() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "tilt", this); } public FloatColumnBuilder enterRoll() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "roll", this); } public FloatColumnBuilder enterTwist() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "twist", this); } public FloatColumnBuilder enterXDisplacement() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "x_displacement", this); } public FloatColumnBuilder enterYDisplacement() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "y_displacement", this); } public FloatColumnBuilder enterHelicalRise() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "helical_rise", this); } public FloatColumnBuilder enterInclination() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "inclination", this); } public FloatColumnBuilder enterTip() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "tip", this); } public FloatColumnBuilder enterHelicalTwist() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "helical_twist", this); } } public static class NdbOriginalNdbCoordinatesBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "ndb_original_ndb_coordinates"; public NdbOriginalNdbCoordinatesBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterCoordSection() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "coord_section", this); } } public static class PdbxEntityNonpolyBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_entity_nonpoly"; public PdbxEntityNonpolyBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterEntityId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entity_id", this); } public StrColumnBuilder enterCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "comp_id", this); } public StrColumnBuilder enterName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "name", this); } public StrColumnBuilder enterMaModelMode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "ma_model_mode", this); } } public static class PdbxPhasingDmBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_phasing_dm"; public PdbxPhasingDmBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterEntryId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entry_id", this); } public StrColumnBuilder enterMethod() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "method", this); } public StrColumnBuilder enterMaskType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "mask_type", this); } public FloatColumnBuilder enterFomAcentric() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "fom_acentric", this); } public FloatColumnBuilder enterFomCentric() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "fom_centric", this); } public FloatColumnBuilder enterFom() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "fom", this); } public IntColumnBuilder enterReflnsAcentric() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "reflns_acentric", this); } public IntColumnBuilder enterReflnsCentric() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "reflns_centric", this); } public IntColumnBuilder enterReflns() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "reflns", this); } public FloatColumnBuilder enterDeltaPhiInitial() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "delta_phi_initial", this); } public FloatColumnBuilder enterDeltaPhiFinal() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "delta_phi_final", this); } } public static class PdbxPhasingDmShellBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_phasing_dm_shell"; public PdbxPhasingDmShellBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public FloatColumnBuilder enterDResHigh() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "d_res_high", this); } public FloatColumnBuilder enterDResLow() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "d_res_low", this); } public FloatColumnBuilder enterFomAcentric() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "fom_acentric", this); } public FloatColumnBuilder enterFomCentric() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "fom_centric", this); } public FloatColumnBuilder enterFom() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "fom", this); } public IntColumnBuilder enterReflnsAcentric() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "reflns_acentric", this); } public IntColumnBuilder enterReflnsCentric() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "reflns_centric", this); } public IntColumnBuilder enterReflns() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "reflns", this); } public FloatColumnBuilder enterDeltaPhiInitial() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "delta_phi_initial", this); } public FloatColumnBuilder enterDeltaPhiFinal() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "delta_phi_final", this); } } public static class PdbxPhasingMADShellBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_phasing_MAD_shell"; public PdbxPhasingMADShellBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public FloatColumnBuilder enterDResLow() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "d_res_low", this); } public FloatColumnBuilder enterDResHigh() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "d_res_high", this); } public FloatColumnBuilder enterReflnsAcentric() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "reflns_acentric", this); } public IntColumnBuilder enterReflnsCentric() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "reflns_centric", this); } public IntColumnBuilder enterReflns() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "reflns", this); } public FloatColumnBuilder enterFomAcentric() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "fom_acentric", this); } public FloatColumnBuilder enterFomCentric() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "fom_centric", this); } public FloatColumnBuilder enterFom() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "fom", this); } public FloatColumnBuilder enterRCullisCentric() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "R_cullis_centric", this); } public FloatColumnBuilder enterRCullisAcentric() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "R_cullis_acentric", this); } public FloatColumnBuilder enterRCullis() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "R_cullis", this); } public FloatColumnBuilder enterRKrautCentric() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "R_kraut_centric", this); } public FloatColumnBuilder enterRKrautAcentric() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "R_kraut_acentric", this); } public FloatColumnBuilder enterRKraut() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "R_kraut", this); } public FloatColumnBuilder enterLocCentric() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "loc_centric", this); } public FloatColumnBuilder enterLocAcentric() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "loc_acentric", this); } public FloatColumnBuilder enterLoc() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "loc", this); } public FloatColumnBuilder enterPowerCentric() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "power_centric", this); } public FloatColumnBuilder enterPowerAcentric() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "power_acentric", this); } public FloatColumnBuilder enterPower() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "power", this); } } public static class PdbxPhasingMADSetBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_phasing_MAD_set"; public PdbxPhasingMADSetBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public FloatColumnBuilder enterDResLow() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "d_res_low", this); } public FloatColumnBuilder enterDResHigh() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "d_res_high", this); } public IntColumnBuilder enterNumberOfSites() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "number_of_sites", this); } public IntColumnBuilder enterReflnsAcentric() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "reflns_acentric", this); } public IntColumnBuilder enterReflnsCentric() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "reflns_centric", this); } public IntColumnBuilder enterReflns() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "reflns", this); } public FloatColumnBuilder enterFomAcentric() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "fom_acentric", this); } public FloatColumnBuilder enterFomCentric() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "fom_centric", this); } public FloatColumnBuilder enterFom() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "fom", this); } public FloatColumnBuilder enterRCullisCentric() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "R_cullis_centric", this); } public FloatColumnBuilder enterRCullisAcentric() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "R_cullis_acentric", this); } public FloatColumnBuilder enterRCullis() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "R_cullis", this); } public FloatColumnBuilder enterRKrautCentric() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "R_kraut_centric", this); } public FloatColumnBuilder enterRKrautAcentric() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "R_kraut_acentric", this); } public FloatColumnBuilder enterRKraut() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "R_kraut", this); } public FloatColumnBuilder enterLocCentric() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "loc_centric", this); } public FloatColumnBuilder enterLocAcentric() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "loc_acentric", this); } public FloatColumnBuilder enterLoc() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "loc", this); } public FloatColumnBuilder enterPowerCentric() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "power_centric", this); } public FloatColumnBuilder enterPowerAcentric() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "power_acentric", this); } public FloatColumnBuilder enterPower() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "power", this); } } public static class PdbxPhasingMADSetShellBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_phasing_MAD_set_shell"; public PdbxPhasingMADSetShellBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public FloatColumnBuilder enterDResLow() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "d_res_low", this); } public FloatColumnBuilder enterDResHigh() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "d_res_high", this); } public IntColumnBuilder enterReflnsAcentric() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "reflns_acentric", this); } public IntColumnBuilder enterReflnsCentric() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "reflns_centric", this); } public IntColumnBuilder enterReflns() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "reflns", this); } public FloatColumnBuilder enterFomAcentric() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "fom_acentric", this); } public FloatColumnBuilder enterFomCentric() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "fom_centric", this); } public FloatColumnBuilder enterFom() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "fom", this); } public FloatColumnBuilder enterRCullisCentric() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "R_cullis_centric", this); } public FloatColumnBuilder enterRCullisAcentric() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "R_cullis_acentric", this); } public FloatColumnBuilder enterRCullis() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "R_cullis", this); } public FloatColumnBuilder enterRKrautCentric() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "R_kraut_centric", this); } public FloatColumnBuilder enterRKrautAcentric() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "R_kraut_acentric", this); } public FloatColumnBuilder enterRKraut() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "R_kraut", this); } public FloatColumnBuilder enterLocCentric() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "loc_centric", this); } public FloatColumnBuilder enterLocAcentric() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "loc_acentric", this); } public FloatColumnBuilder enterLoc() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "loc", this); } public FloatColumnBuilder enterPowerCentric() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "power_centric", this); } public FloatColumnBuilder enterPowerAcentric() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "power_acentric", this); } public FloatColumnBuilder enterPower() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "power", this); } } public static class PdbxPhasingMADSetSiteBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_phasing_MAD_set_site"; public PdbxPhasingMADSetSiteBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterAtomTypeSymbol() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_type_symbol", this); } public FloatColumnBuilder enterCartnX() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "Cartn_x", this); } public FloatColumnBuilder enterCartnY() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "Cartn_y", this); } public FloatColumnBuilder enterCartnZ() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "Cartn_z", this); } public FloatColumnBuilder enterCartnXEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "Cartn_x_esd", this); } public FloatColumnBuilder enterCartnYEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "Cartn_y_esd", this); } public FloatColumnBuilder enterCartnZEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "Cartn_z_esd", this); } public FloatColumnBuilder enterFractX() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "fract_x", this); } public FloatColumnBuilder enterFractY() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "fract_y", this); } public FloatColumnBuilder enterFractZ() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "fract_z", this); } public FloatColumnBuilder enterFractXEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "fract_x_esd", this); } public FloatColumnBuilder enterFractYEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "fract_y_esd", this); } public FloatColumnBuilder enterFractZEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "fract_z_esd", this); } public FloatColumnBuilder enterBIso() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "b_iso", this); } public FloatColumnBuilder enterBIsoEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "b_iso_esd", this); } public FloatColumnBuilder enterOccupancy() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "occupancy", this); } public FloatColumnBuilder enterOccupancyEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "occupancy_esd", this); } public StrColumnBuilder enterSetId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "set_id", this); } public FloatColumnBuilder enterOccupancyIso() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "occupancy_iso", this); } } public static class PdbxPhasingMRBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_phasing_MR"; public PdbxPhasingMRBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterEntryId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entry_id", this); } public StrColumnBuilder enterMethodRotation() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "method_rotation", this); } public FloatColumnBuilder enterDResHighRotation() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "d_res_high_rotation", this); } public FloatColumnBuilder enterDResLowRotation() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "d_res_low_rotation", this); } public FloatColumnBuilder enterSigmaFRotation() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "sigma_F_rotation", this); } public FloatColumnBuilder enterSigmaIRotation() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "sigma_I_rotation", this); } public FloatColumnBuilder enterReflnsPercentRotation() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "reflns_percent_rotation", this); } public StrColumnBuilder enterMethodTranslation() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "method_translation", this); } public FloatColumnBuilder enterDResHighTranslation() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "d_res_high_translation", this); } public FloatColumnBuilder enterDResLowTranslation() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "d_res_low_translation", this); } public FloatColumnBuilder enterSigmaFTranslation() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "sigma_F_translation", this); } public FloatColumnBuilder enterSigmaITranslation() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "sigma_I_translation", this); } public FloatColumnBuilder enterReflnsPercentTranslation() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "reflns_percent_translation", this); } public FloatColumnBuilder enterCorrelationCoeffIoToIc() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "correlation_coeff_Io_to_Ic", this); } public FloatColumnBuilder enterCorrelationCoeffFoToFc() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "correlation_coeff_Fo_to_Fc", this); } public FloatColumnBuilder enterRFactor() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "R_factor", this); } public FloatColumnBuilder enterRRigidBody() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "R_rigid_body", this); } public FloatColumnBuilder enterPacking() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "packing", this); } public StrColumnBuilder enterModelDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "model_details", this); } public StrColumnBuilder enterNativeSetId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "native_set_id", this); } public FloatColumnBuilder enterDResHighFit() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "d_res_high_fit", this); } public FloatColumnBuilder enterDResLowFit() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "d_res_low_fit", this); } public FloatColumnBuilder enterZscoreRotation() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "zscore_rotation", this); } public FloatColumnBuilder enterLLGainRotation() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "LL_gain_rotation", this); } public FloatColumnBuilder enterZscoreTranslation() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "zscore_translation", this); } public FloatColumnBuilder enterLLGainTranslation() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "LL_gain_translation", this); } } public static class PdbxRefineComponentBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_refine_component"; public PdbxRefineComponentBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterLabelAltId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label_alt_id", this); } public StrColumnBuilder enterLabelAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label_asym_id", this); } public StrColumnBuilder enterLabelCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label_comp_id", this); } public IntColumnBuilder enterLabelSeqId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "label_seq_id", this); } public StrColumnBuilder enterAuthAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_asym_id", this); } public StrColumnBuilder enterAuthCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_comp_id", this); } public StrColumnBuilder enterAuthSeqId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_seq_id", this); } public StrColumnBuilder enterPDBInsCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "PDB_ins_code", this); } public FloatColumnBuilder enterBIso() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "B_iso", this); } public FloatColumnBuilder enterBIsoMainChain() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "B_iso_main_chain", this); } public FloatColumnBuilder enterBIsoSideChain() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "B_iso_side_chain", this); } public FloatColumnBuilder enterShift() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "shift", this); } public FloatColumnBuilder enterShiftSideChain() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "shift_side_chain", this); } public FloatColumnBuilder enterShiftMainChain() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "shift_main_chain", this); } public FloatColumnBuilder enterCorrelation() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "correlation", this); } public FloatColumnBuilder enterCorrelationSideChain() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "correlation_side_chain", this); } public FloatColumnBuilder enterCorrelationMainChain() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "correlation_main_chain", this); } public FloatColumnBuilder enterRealSpaceR() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "real_space_R", this); } public FloatColumnBuilder enterRealSpaceRSideChain() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "real_space_R_side_chain", this); } public FloatColumnBuilder enterRealSpaceRMainChain() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "real_space_R_main_chain", this); } public FloatColumnBuilder enterConnect() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "connect", this); } public FloatColumnBuilder enterDensityIndex() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "density_index", this); } public FloatColumnBuilder enterDensityIndexMainChain() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "density_index_main_chain", this); } public FloatColumnBuilder enterDensityIndexSideChain() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "density_index_side_chain", this); } public FloatColumnBuilder enterDensityRatio() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "density_ratio", this); } public FloatColumnBuilder enterDensityRatioMainChain() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "density_ratio_main_chain", this); } public FloatColumnBuilder enterDensityRatioSideChain() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "density_ratio_side_chain", this); } } public static class PdbxEntityProdProtocolBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_entity_prod_protocol"; public PdbxEntityProdProtocolBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterEntryId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entry_id", this); } public StrColumnBuilder enterEntityId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entity_id", this); } public StrColumnBuilder enterProtocol() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "protocol", this); } public StrColumnBuilder enterProtocolType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "protocol_type", this); } } public static class PdbxEntitySrcGenProdOtherBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_entity_src_gen_prod_other"; public PdbxEntitySrcGenProdOtherBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterEntryId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entry_id", this); } public StrColumnBuilder enterEntityId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entity_id", this); } public IntColumnBuilder enterStepId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "step_id", this); } public IntColumnBuilder enterNextStepId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "next_step_id", this); } public StrColumnBuilder enterEndConstructId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "end_construct_id", this); } public StrColumnBuilder enterRobotId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "robot_id", this); } public StrColumnBuilder enterDate() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "date", this); } public StrColumnBuilder enterProcessName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "process_name", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } } public static class PdbxEntitySrcGenProdOtherParameterBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_entity_src_gen_prod_other_parameter"; public PdbxEntitySrcGenProdOtherParameterBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterEntryId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entry_id", this); } public StrColumnBuilder enterEntityId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entity_id", this); } public IntColumnBuilder enterStepId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "step_id", this); } public StrColumnBuilder enterParameter() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "parameter", this); } public StrColumnBuilder enterValue() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "value", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } } public static class PdbxEntitySrcGenProdPcrBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_entity_src_gen_prod_pcr"; public PdbxEntitySrcGenProdPcrBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterEntryId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entry_id", this); } public StrColumnBuilder enterEntityId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entity_id", this); } public IntColumnBuilder enterStepId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "step_id", this); } public IntColumnBuilder enterNextStepId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "next_step_id", this); } public StrColumnBuilder enterEndConstructId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "end_construct_id", this); } public StrColumnBuilder enterRobotId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "robot_id", this); } public StrColumnBuilder enterDate() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "date", this); } public StrColumnBuilder enterForwardPrimerId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "forward_primer_id", this); } public StrColumnBuilder enterReversePrimerId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "reverse_primer_id", this); } public StrColumnBuilder enterReactionDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "reaction_details", this); } public StrColumnBuilder enterPurificationDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "purification_details", this); } public StrColumnBuilder enterSummary() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "summary", this); } } public static class PdbxEntitySrcGenProdDigestBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_entity_src_gen_prod_digest"; public PdbxEntitySrcGenProdDigestBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterEntryId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entry_id", this); } public StrColumnBuilder enterEntityId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entity_id", this); } public IntColumnBuilder enterStepId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "step_id", this); } public IntColumnBuilder enterNextStepId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "next_step_id", this); } public StrColumnBuilder enterEndConstructId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "end_construct_id", this); } public StrColumnBuilder enterRobotId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "robot_id", this); } public StrColumnBuilder enterDate() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "date", this); } public StrColumnBuilder enterRestrictionEnzyme1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "restriction_enzyme_1", this); } public StrColumnBuilder enterRestrictionEnzyme2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "restriction_enzyme_2", this); } public StrColumnBuilder enterPurificationDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "purification_details", this); } public StrColumnBuilder enterSummary() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "summary", this); } } public static class PdbxEntitySrcGenCloneBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_entity_src_gen_clone"; public PdbxEntitySrcGenCloneBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterEntryId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entry_id", this); } public StrColumnBuilder enterEntityId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entity_id", this); } public IntColumnBuilder enterStepId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "step_id", this); } public IntColumnBuilder enterNextStepId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "next_step_id", this); } public StrColumnBuilder enterEndConstructId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "end_construct_id", this); } public StrColumnBuilder enterRobotId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "robot_id", this); } public StrColumnBuilder enterDate() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "date", this); } public StrColumnBuilder enterGeneInsertMethod() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "gene_insert_method", this); } public StrColumnBuilder enterVectorName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "vector_name", this); } public StrColumnBuilder enterVectorDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "vector_details", this); } public StrColumnBuilder enterTransformationMethod() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "transformation_method", this); } public StrColumnBuilder enterMarker() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "marker", this); } public StrColumnBuilder enterVerificationMethod() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "verification_method", this); } public StrColumnBuilder enterPurificationDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "purification_details", this); } public StrColumnBuilder enterSummary() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "summary", this); } } public static class PdbxEntitySrcGenCloneLigationBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_entity_src_gen_clone_ligation"; public PdbxEntitySrcGenCloneLigationBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterEntryId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entry_id", this); } public StrColumnBuilder enterEntityId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entity_id", this); } public IntColumnBuilder enterStepId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "step_id", this); } public StrColumnBuilder enterCleavageEnzymes() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "cleavage_enzymes", this); } public StrColumnBuilder enterLigationEnzymes() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "ligation_enzymes", this); } public FloatColumnBuilder enterTemperature() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "temperature", this); } public IntColumnBuilder enterTime() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "time", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } } public static class PdbxEntitySrcGenCloneRecombinationBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_entity_src_gen_clone_recombination"; public PdbxEntitySrcGenCloneRecombinationBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterEntryId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entry_id", this); } public StrColumnBuilder enterEntityId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entity_id", this); } public IntColumnBuilder enterStepId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "step_id", this); } public StrColumnBuilder enterSystem() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "system", this); } public StrColumnBuilder enterRecombinationEnzymes() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "recombination_enzymes", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } } public static class PdbxEntitySrcGenExpressBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_entity_src_gen_express"; public PdbxEntitySrcGenExpressBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterEntryId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entry_id", this); } public StrColumnBuilder enterEntityId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entity_id", this); } public IntColumnBuilder enterStepId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "step_id", this); } public IntColumnBuilder enterNextStepId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "next_step_id", this); } public StrColumnBuilder enterEndConstructId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "end_construct_id", this); } public StrColumnBuilder enterRobotId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "robot_id", this); } public StrColumnBuilder enterDate() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "date", this); } public StrColumnBuilder enterPromoterType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "promoter_type", this); } public StrColumnBuilder enterPlasmidId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "plasmid_id", this); } public StrColumnBuilder enterVectorType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "vector_type", this); } public StrColumnBuilder enterNTerminalSeqTag() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "N_terminal_seq_tag", this); } public StrColumnBuilder enterCTerminalSeqTag() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "C_terminal_seq_tag", this); } public StrColumnBuilder enterHostOrgScientificName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "host_org_scientific_name", this); } public StrColumnBuilder enterHostOrgCommonName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "host_org_common_name", this); } public StrColumnBuilder enterHostOrgVariant() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "host_org_variant", this); } public StrColumnBuilder enterHostOrgStrain() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "host_org_strain", this); } public StrColumnBuilder enterHostOrgTissue() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "host_org_tissue", this); } public StrColumnBuilder enterHostOrgCultureCollection() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "host_org_culture_collection", this); } public StrColumnBuilder enterHostOrgCellLine() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "host_org_cell_line", this); } public StrColumnBuilder enterHostOrgTaxId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "host_org_tax_id", this); } public StrColumnBuilder enterHostOrgDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "host_org_details", this); } public StrColumnBuilder enterCultureBaseMedia() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "culture_base_media", this); } public StrColumnBuilder enterCultureAdditives() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "culture_additives", this); } public FloatColumnBuilder enterCultureVolume() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "culture_volume", this); } public FloatColumnBuilder enterCultureTime() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "culture_time", this); } public FloatColumnBuilder enterCultureTemperature() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "culture_temperature", this); } public StrColumnBuilder enterInducer() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "inducer", this); } public FloatColumnBuilder enterInducerConcentration() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "inducer_concentration", this); } public StrColumnBuilder enterInductionDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "induction_details", this); } public FloatColumnBuilder enterMultiplicityOfInfection() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "multiplicity_of_infection", this); } public FloatColumnBuilder enterInductionTimepoint() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "induction_timepoint", this); } public FloatColumnBuilder enterInductionTemperature() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "induction_temperature", this); } public StrColumnBuilder enterHarvestingDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "harvesting_details", this); } public StrColumnBuilder enterStorageDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "storage_details", this); } public StrColumnBuilder enterSummary() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "summary", this); } } public static class PdbxEntitySrcGenExpressTimepointBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_entity_src_gen_express_timepoint"; public PdbxEntitySrcGenExpressTimepointBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterEntryId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entry_id", this); } public StrColumnBuilder enterEntityId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entity_id", this); } public IntColumnBuilder enterStepId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "step_id", this); } public IntColumnBuilder enterSerial() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "serial", this); } public IntColumnBuilder enterOD() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "OD", this); } public IntColumnBuilder enterTime() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "time", this); } } public static class PdbxEntitySrcGenLysisBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_entity_src_gen_lysis"; public PdbxEntitySrcGenLysisBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterEntryId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entry_id", this); } public StrColumnBuilder enterEntityId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entity_id", this); } public IntColumnBuilder enterStepId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "step_id", this); } public IntColumnBuilder enterNextStepId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "next_step_id", this); } public StrColumnBuilder enterEndConstructId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "end_construct_id", this); } public StrColumnBuilder enterRobotId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "robot_id", this); } public StrColumnBuilder enterDate() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "date", this); } public StrColumnBuilder enterMethod() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "method", this); } public StrColumnBuilder enterBufferId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "buffer_id", this); } public FloatColumnBuilder enterBufferVolume() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "buffer_volume", this); } public FloatColumnBuilder enterTemperature() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "temperature", this); } public FloatColumnBuilder enterTime() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "time", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } } public static class PdbxEntitySrcGenRefoldBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_entity_src_gen_refold"; public PdbxEntitySrcGenRefoldBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterEntryId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entry_id", this); } public StrColumnBuilder enterEntityId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entity_id", this); } public IntColumnBuilder enterStepId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "step_id", this); } public IntColumnBuilder enterNextStepId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "next_step_id", this); } public StrColumnBuilder enterEndConstructId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "end_construct_id", this); } public StrColumnBuilder enterRobotId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "robot_id", this); } public StrColumnBuilder enterDate() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "date", this); } public StrColumnBuilder enterDenatureBufferId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "denature_buffer_id", this); } public StrColumnBuilder enterRefoldBufferId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "refold_buffer_id", this); } public FloatColumnBuilder enterTemperature() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "temperature", this); } public FloatColumnBuilder enterTime() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "time", this); } public StrColumnBuilder enterStorageBufferId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "storage_buffer_id", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } } public static class PdbxEntitySrcGenProteolysisBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_entity_src_gen_proteolysis"; public PdbxEntitySrcGenProteolysisBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterEntryId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entry_id", this); } public StrColumnBuilder enterEntityId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entity_id", this); } public IntColumnBuilder enterStepId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "step_id", this); } public IntColumnBuilder enterNextStepId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "next_step_id", this); } public StrColumnBuilder enterEndConstructId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "end_construct_id", this); } public StrColumnBuilder enterRobotId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "robot_id", this); } public StrColumnBuilder enterDate() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "date", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } public StrColumnBuilder enterProtease() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "protease", this); } public FloatColumnBuilder enterProteinProteaseRatio() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "protein_protease_ratio", this); } public StrColumnBuilder enterCleavageBufferId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "cleavage_buffer_id", this); } public FloatColumnBuilder enterCleavageTemperature() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "cleavage_temperature", this); } public FloatColumnBuilder enterCleavageTime() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "cleavage_time", this); } } public static class PdbxEntitySrcGenChromBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_entity_src_gen_chrom"; public PdbxEntitySrcGenChromBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterEntryId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entry_id", this); } public StrColumnBuilder enterEntityId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entity_id", this); } public IntColumnBuilder enterStepId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "step_id", this); } public IntColumnBuilder enterNextStepId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "next_step_id", this); } public StrColumnBuilder enterEndConstructId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "end_construct_id", this); } public StrColumnBuilder enterRobotId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "robot_id", this); } public StrColumnBuilder enterDate() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "date", this); } public StrColumnBuilder enterColumnType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "column_type", this); } public FloatColumnBuilder enterColumnVolume() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "column_volume", this); } public FloatColumnBuilder enterColumnTemperature() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "column_temperature", this); } public StrColumnBuilder enterEquilibrationBufferId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "equilibration_buffer_id", this); } public FloatColumnBuilder enterFlowRate() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "flow_rate", this); } public StrColumnBuilder enterElutionBufferId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "elution_buffer_id", this); } public StrColumnBuilder enterElutionProtocol() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "elution_protocol", this); } public StrColumnBuilder enterSamplePrepDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "sample_prep_details", this); } public FloatColumnBuilder enterSampleVolume() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "sample_volume", this); } public FloatColumnBuilder enterSampleConcentration() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "sample_concentration", this); } public StrColumnBuilder enterSampleConcMethod() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "sample_conc_method", this); } public FloatColumnBuilder enterVolumePooledFractions() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "volume_pooled_fractions", this); } public FloatColumnBuilder enterYieldPooledFractions() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "yield_pooled_fractions", this); } public StrColumnBuilder enterYieldMethod() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "yield_method", this); } public StrColumnBuilder enterPostTreatment() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "post_treatment", this); } } public static class PdbxEntitySrcGenFractBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_entity_src_gen_fract"; public PdbxEntitySrcGenFractBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterEntryId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entry_id", this); } public StrColumnBuilder enterEntityId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entity_id", this); } public IntColumnBuilder enterStepId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "step_id", this); } public IntColumnBuilder enterNextStepId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "next_step_id", this); } public StrColumnBuilder enterEndConstructId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "end_construct_id", this); } public StrColumnBuilder enterRobotId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "robot_id", this); } public StrColumnBuilder enterDate() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "date", this); } public StrColumnBuilder enterMethod() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "method", this); } public FloatColumnBuilder enterTemperature() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "temperature", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } public StrColumnBuilder enterProteinLocation() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "protein_location", this); } public FloatColumnBuilder enterProteinVolume() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "protein_volume", this); } public FloatColumnBuilder enterProteinYield() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "protein_yield", this); } public StrColumnBuilder enterProteinYieldMethod() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "protein_yield_method", this); } } public static class PdbxEntitySrcGenPureBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_entity_src_gen_pure"; public PdbxEntitySrcGenPureBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterEntryId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entry_id", this); } public StrColumnBuilder enterEntityId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entity_id", this); } public IntColumnBuilder enterStepId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "step_id", this); } public StrColumnBuilder enterProductId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "product_id", this); } public StrColumnBuilder enterDate() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "date", this); } public StrColumnBuilder enterConcDeviceId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "conc_device_id", this); } public StrColumnBuilder enterConcDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "conc_details", this); } public StrColumnBuilder enterConcAssayMethod() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "conc_assay_method", this); } public FloatColumnBuilder enterProteinConcentration() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "protein_concentration", this); } public FloatColumnBuilder enterProteinYield() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "protein_yield", this); } public FloatColumnBuilder enterProteinPurity() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "protein_purity", this); } public IntColumnBuilder enterProteinOligomericState() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "protein_oligomeric_state", this); } public StrColumnBuilder enterStorageBufferId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "storage_buffer_id", this); } public FloatColumnBuilder enterStorageTemperature() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "storage_temperature", this); } public StrColumnBuilder enterSummary() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "summary", this); } } public static class PdbxEntitySrcGenCharacterBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_entity_src_gen_character"; public PdbxEntitySrcGenCharacterBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterEntryId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entry_id", this); } public StrColumnBuilder enterEntityId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entity_id", this); } public IntColumnBuilder enterStepId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "step_id", this); } public StrColumnBuilder enterRobotId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "robot_id", this); } public StrColumnBuilder enterDate() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "date", this); } public StrColumnBuilder enterMethod() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "method", this); } public StrColumnBuilder enterResult() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "result", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } } public static class PdbxConstructBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_construct"; public PdbxConstructBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterEntryId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entry_id", this); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "name", this); } public StrColumnBuilder enterOrganisation() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "organisation", this); } public StrColumnBuilder enterEntityId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entity_id", this); } public StrColumnBuilder enterRobotId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "robot_id", this); } public StrColumnBuilder enterDate() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "date", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } public StrColumnBuilder enterClazz() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "class", this); } public StrColumnBuilder enterType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "type", this); } public StrColumnBuilder enterSeq() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "seq", this); } } public static class PdbxConstructFeatureBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_construct_feature"; public PdbxConstructFeatureBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterConstructId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "construct_id", this); } public StrColumnBuilder enterEntryId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entry_id", this); } public IntColumnBuilder enterStartSeq() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "start_seq", this); } public IntColumnBuilder enterEndSeq() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "end_seq", this); } public StrColumnBuilder enterType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "type", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } } public static class PdbxRobotSystemBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_robot_system"; public PdbxRobotSystemBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterModel() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "model", this); } public StrColumnBuilder enterType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "type", this); } public StrColumnBuilder enterManufacturer() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "manufacturer", this); } } public static class PdbxBufferBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_buffer"; public PdbxBufferBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "name", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } } public static class PdbxBufferComponentsBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_buffer_components"; public PdbxBufferComponentsBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterBufferId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "buffer_id", this); } public StrColumnBuilder enterName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "name", this); } public StrColumnBuilder enterVolume() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "volume", this); } public StrColumnBuilder enterConc() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "conc", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } public StrColumnBuilder enterConcUnits() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "conc_units", this); } public StrColumnBuilder enterIsotopicLabeling() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "isotopic_labeling", this); } } public static class PdbxDomainBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_domain"; public PdbxDomainBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } } public static class PdbxDomainRangeBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_domain_range"; public PdbxDomainRangeBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterBegLabelAltId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "beg_label_alt_id", this); } public StrColumnBuilder enterBegLabelAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "beg_label_asym_id", this); } public StrColumnBuilder enterBegLabelCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "beg_label_comp_id", this); } public IntColumnBuilder enterBegLabelSeqId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "beg_label_seq_id", this); } public StrColumnBuilder enterBegAuthAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "beg_auth_asym_id", this); } public StrColumnBuilder enterBegAuthCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "beg_auth_comp_id", this); } public StrColumnBuilder enterBegAuthSeqId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "beg_auth_seq_id", this); } public StrColumnBuilder enterDomainId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "domain_id", this); } public StrColumnBuilder enterEndLabelAltId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "end_label_alt_id", this); } public StrColumnBuilder enterEndLabelAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "end_label_asym_id", this); } public StrColumnBuilder enterEndLabelCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "end_label_comp_id", this); } public IntColumnBuilder enterEndLabelSeqId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "end_label_seq_id", this); } public StrColumnBuilder enterEndAuthAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "end_auth_asym_id", this); } public StrColumnBuilder enterEndAuthCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "end_auth_comp_id", this); } public StrColumnBuilder enterEndAuthSeqId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "end_auth_seq_id", this); } } public static class PdbxSequenceRangeBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_sequence_range"; public PdbxSequenceRangeBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterBegLabelAltId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "beg_label_alt_id", this); } public StrColumnBuilder enterBegLabelAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "beg_label_asym_id", this); } public StrColumnBuilder enterBegLabelCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "beg_label_comp_id", this); } public IntColumnBuilder enterBegLabelSeqId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "beg_label_seq_id", this); } public StrColumnBuilder enterBegAuthAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "beg_auth_asym_id", this); } public StrColumnBuilder enterBegAuthCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "beg_auth_comp_id", this); } public StrColumnBuilder enterBegAuthSeqId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "beg_auth_seq_id", this); } public StrColumnBuilder enterSeqRangeId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "seq_range_id", this); } public StrColumnBuilder enterEndLabelAltId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "end_label_alt_id", this); } public StrColumnBuilder enterEndLabelAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "end_label_asym_id", this); } public StrColumnBuilder enterEndLabelCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "end_label_comp_id", this); } public IntColumnBuilder enterEndLabelSeqId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "end_label_seq_id", this); } public StrColumnBuilder enterEndAuthAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "end_auth_asym_id", this); } public StrColumnBuilder enterEndAuthCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "end_auth_comp_id", this); } public StrColumnBuilder enterEndAuthSeqId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "end_auth_seq_id", this); } } public static class PdbxFeatureEntryBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_feature_entry"; public PdbxFeatureEntryBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterFeatureName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "feature_name", this); } public StrColumnBuilder enterFeatureType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "feature_type", this); } public StrColumnBuilder enterFeature() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "feature", this); } public StrColumnBuilder enterFeatureIdentifier() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "feature_identifier", this); } public StrColumnBuilder enterFeatureAssignedBy() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "feature_assigned_by", this); } public StrColumnBuilder enterFeatureCitationId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "feature_citation_id", this); } public StrColumnBuilder enterFeatureSoftwareId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "feature_software_id", this); } } public static class PdbxFeatureDomainBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_feature_domain"; public PdbxFeatureDomainBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterDomainId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "domain_id", this); } public StrColumnBuilder enterFeatureName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "feature_name", this); } public StrColumnBuilder enterFeatureType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "feature_type", this); } public StrColumnBuilder enterFeature() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "feature", this); } public StrColumnBuilder enterFeatureIdentifier() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "feature_identifier", this); } public StrColumnBuilder enterFeatureAssignedBy() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "feature_assigned_by", this); } public StrColumnBuilder enterFeatureCitationId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "feature_citation_id", this); } public StrColumnBuilder enterFeatureSoftwareId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "feature_software_id", this); } } public static class PdbxFeatureSequenceRangeBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_feature_sequence_range"; public PdbxFeatureSequenceRangeBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterSeqRangeId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "seq_range_id", this); } public StrColumnBuilder enterFeatureName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "feature_name", this); } public StrColumnBuilder enterFeatureType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "feature_type", this); } public StrColumnBuilder enterFeature() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "feature", this); } public StrColumnBuilder enterFeatureIdentifier() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "feature_identifier", this); } public StrColumnBuilder enterFeatureAssignedBy() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "feature_assigned_by", this); } public StrColumnBuilder enterFeatureCitationId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "feature_citation_id", this); } public StrColumnBuilder enterFeatureSoftwareId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "feature_software_id", this); } } public static class PdbxFeatureAssemblyBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_feature_assembly"; public PdbxFeatureAssemblyBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterAssemblyId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "assembly_id", this); } public StrColumnBuilder enterFeatureName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "feature_name", this); } public StrColumnBuilder enterFeatureType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "feature_type", this); } public StrColumnBuilder enterFeature() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "feature", this); } public StrColumnBuilder enterFeatureIdentifier() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "feature_identifier", this); } public StrColumnBuilder enterFeatureAssignedBy() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "feature_assigned_by", this); } public StrColumnBuilder enterFeatureCitationId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "feature_citation_id", this); } public StrColumnBuilder enterFeatureSoftwareId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "feature_software_id", this); } } public static class PdbxFeatureMonomerBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_feature_monomer"; public PdbxFeatureMonomerBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterFeatureName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "feature_name", this); } public StrColumnBuilder enterFeatureType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "feature_type", this); } public StrColumnBuilder enterFeature() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "feature", this); } public StrColumnBuilder enterFeatureIdentifier() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "feature_identifier", this); } public StrColumnBuilder enterFeatureAssignedBy() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "feature_assigned_by", this); } public StrColumnBuilder enterFeatureCitationId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "feature_citation_id", this); } public StrColumnBuilder enterFeatureSoftwareId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "feature_software_id", this); } public StrColumnBuilder enterLabelAltId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label_alt_id", this); } public StrColumnBuilder enterLabelAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label_asym_id", this); } public StrColumnBuilder enterLabelCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label_comp_id", this); } public IntColumnBuilder enterLabelSeqId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "label_seq_id", this); } public StrColumnBuilder enterAuthAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_asym_id", this); } public StrColumnBuilder enterAuthCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_comp_id", this); } public StrColumnBuilder enterAuthSeqId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_seq_id", this); } } public static class PdbxExptlPdBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_exptl_pd"; public PdbxExptlPdBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterEntryId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entry_id", this); } public FloatColumnBuilder enterSpecPreparationPH() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "spec_preparation_pH", this); } public StrColumnBuilder enterSpecPreparationPHRange() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "spec_preparation_pH_range", this); } public StrColumnBuilder enterSpecPreparation() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "spec_preparation", this); } } public static class PdbxReflnsTwinBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_reflns_twin"; public PdbxReflnsTwinBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterDiffrnId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "diffrn_id", this); } public StrColumnBuilder enterCrystalId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "crystal_id", this); } public StrColumnBuilder enterDomainId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "domain_id", this); } public StrColumnBuilder enterType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "type", this); } public StrColumnBuilder enterOperator() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "operator", this); } public FloatColumnBuilder enterFraction() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "fraction", this); } public FloatColumnBuilder enterMeanI2OverMeanISquare() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "mean_I2_over_mean_I_square", this); } public FloatColumnBuilder enterMeanFSquareOverMeanF2() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "mean_F_square_over_mean_F2", this); } } public static class PdbxStructInfoBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_struct_info"; public PdbxStructInfoBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "type", this); } public StrColumnBuilder enterValue() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "value", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } } public static class PdbxReRefinementBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_re_refinement"; public PdbxReRefinementBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterEntryId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entry_id", this); } public StrColumnBuilder enterCitationId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "citation_id", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } } public static class PdbxStructAssemblyPropBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_struct_assembly_prop"; public PdbxStructAssemblyPropBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterBiolId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "biol_id", this); } public StrColumnBuilder enterType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "type", this); } public StrColumnBuilder enterValue() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "value", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } } public static class PdbxStructRefSeqFeatureBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_struct_ref_seq_feature"; public PdbxStructRefSeqFeatureBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterFeatureId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "feature_id", this); } public StrColumnBuilder enterAlignId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "align_id", this); } public StrColumnBuilder enterType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "type", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } public StrColumnBuilder enterPdbStrandId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdb_strand_id", this); } public StrColumnBuilder enterAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "asym_id", this); } public StrColumnBuilder enterBegAuthSeqId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "beg_auth_seq_id", this); } public StrColumnBuilder enterEndAuthSeqId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "end_auth_seq_id", this); } public StrColumnBuilder enterBegSeqNum() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "beg_seq_num", this); } public StrColumnBuilder enterEndSeqNum() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "end_seq_num", this); } public StrColumnBuilder enterBegAuthMonId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "beg_auth_mon_id", this); } public StrColumnBuilder enterEndAuthMonId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "end_auth_mon_id", this); } public StrColumnBuilder enterBegPdbInsCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "beg_pdb_ins_code", this); } public StrColumnBuilder enterEndPdbInsCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "end_pdb_ins_code", this); } } public static class PdbxStructRefSeqFeaturePropBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_struct_ref_seq_feature_prop"; public PdbxStructRefSeqFeaturePropBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterFeatureId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "feature_id", this); } public IntColumnBuilder enterPropertyId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "property_id", this); } public StrColumnBuilder enterType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "type", this); } public StrColumnBuilder enterValue() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "value", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } public StrColumnBuilder enterBegDbMonId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "beg_db_mon_id", this); } public StrColumnBuilder enterEndDbMonId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "end_db_mon_id", this); } public IntColumnBuilder enterBegDbSeqId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "beg_db_seq_id", this); } public IntColumnBuilder enterEndDbSeqId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "end_db_seq_id", this); } } public static class PdbxStructChemCompDiagnosticsBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_struct_chem_comp_diagnostics"; public PdbxStructChemCompDiagnosticsBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } public StrColumnBuilder enterType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "type", this); } public StrColumnBuilder enterPdbStrandId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdb_strand_id", this); } public StrColumnBuilder enterAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "asym_id", this); } public StrColumnBuilder enterAuthSeqId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_seq_id", this); } public IntColumnBuilder enterSeqNum() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "seq_num", this); } public StrColumnBuilder enterAuthCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_comp_id", this); } public StrColumnBuilder enterPdbInsCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdb_ins_code", this); } public IntColumnBuilder enterOrdinal() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "ordinal", this); } } public static class PdbxChemCompSynonymsBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_chem_comp_synonyms"; public PdbxChemCompSynonymsBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterOrdinal() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "ordinal", this); } public StrColumnBuilder enterName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "name", this); } public StrColumnBuilder enterCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "comp_id", this); } public StrColumnBuilder enterProvenance() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "provenance", this); } public StrColumnBuilder enterType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "type", this); } } public static class PdbxChemCompFeatureBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_chem_comp_feature"; public PdbxChemCompFeatureBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "comp_id", this); } public StrColumnBuilder enterType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "type", this); } public StrColumnBuilder enterSupport() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "support", this); } public StrColumnBuilder enterValue() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "value", this); } public StrColumnBuilder enterSource() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "source", this); } } public static class PdbxCoordinateModelBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_coordinate_model"; public PdbxCoordinateModelBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "asym_id", this); } public StrColumnBuilder enterType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "type", this); } } public static class PdbxStructChemCompFeatureBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_struct_chem_comp_feature"; public PdbxStructChemCompFeatureBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } public StrColumnBuilder enterType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "type", this); } public StrColumnBuilder enterPdbStrandId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdb_strand_id", this); } public StrColumnBuilder enterAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "asym_id", this); } public StrColumnBuilder enterAuthSeqId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_seq_id", this); } public IntColumnBuilder enterSeqNum() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "seq_num", this); } public StrColumnBuilder enterAuthCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_comp_id", this); } public StrColumnBuilder enterPdbInsCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdb_ins_code", this); } public IntColumnBuilder enterOrdinal() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "ordinal", this); } } public static class PdbxDiffrnReflnsShellBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_diffrn_reflns_shell"; public PdbxDiffrnReflnsShellBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterDiffrnId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "diffrn_id", this); } public FloatColumnBuilder enterDResLow() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "d_res_low", this); } public FloatColumnBuilder enterDResHigh() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "d_res_high", this); } public FloatColumnBuilder enterPercentPossibleObs() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "percent_possible_obs", this); } public FloatColumnBuilder enterRmergeIObs() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "Rmerge_I_obs", this); } public FloatColumnBuilder enterRsymValue() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "Rsym_value", this); } public FloatColumnBuilder enterChiSquared() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "chi_squared", this); } public FloatColumnBuilder enterRedundancy() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "redundancy", this); } public IntColumnBuilder enterRejects() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "rejects", this); } public IntColumnBuilder enterNumberObs() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "number_obs", this); } } public static class PdbxBondDistanceLimitsBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_bond_distance_limits"; public PdbxBondDistanceLimitsBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterAtomType1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_type_1", this); } public StrColumnBuilder enterAtomType2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_type_2", this); } public FloatColumnBuilder enterLowerLimit() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "lower_limit", this); } public FloatColumnBuilder enterUpperLimit() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "upper_limit", this); } } public static class PdbxSolnScatterBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_soln_scatter"; public PdbxSolnScatterBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterEntryId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entry_id", this); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "type", this); } public StrColumnBuilder enterSourceBeamline() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "source_beamline", this); } public StrColumnBuilder enterSourceBeamlineInstrument() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "source_beamline_instrument", this); } public StrColumnBuilder enterDetectorType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "detector_type", this); } public StrColumnBuilder enterDetectorSpecific() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "detector_specific", this); } public StrColumnBuilder enterSourceType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "source_type", this); } public StrColumnBuilder enterSourceClass() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "source_class", this); } public IntColumnBuilder enterNumTimeFrames() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "num_time_frames", this); } public FloatColumnBuilder enterSamplePH() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "sample_pH", this); } public FloatColumnBuilder enterTemperature() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "temperature", this); } public StrColumnBuilder enterConcentrationRange() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "concentration_range", this); } public StrColumnBuilder enterBufferName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "buffer_name", this); } public FloatColumnBuilder enterMeanGuinerRadius() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "mean_guiner_radius", this); } public FloatColumnBuilder enterMeanGuinerRadiusEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "mean_guiner_radius_esd", this); } public FloatColumnBuilder enterMinMeanCrossSectionalRadiiGyration() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "min_mean_cross_sectional_radii_gyration", this); } public FloatColumnBuilder enterMinMeanCrossSectionalRadiiGyrationEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "min_mean_cross_sectional_radii_gyration_esd", this); } public FloatColumnBuilder enterMaxMeanCrossSectionalRadiiGyration() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "max_mean_cross_sectional_radii_gyration", this); } public FloatColumnBuilder enterMaxMeanCrossSectionalRadiiGyrationEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "max_mean_cross_sectional_radii_gyration_esd", this); } public StrColumnBuilder enterProteinLength() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "protein_length", this); } public StrColumnBuilder enterDataReductionSoftwareList() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "data_reduction_software_list", this); } public StrColumnBuilder enterDataAnalysisSoftwareList() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "data_analysis_software_list", this); } } public static class PdbxSolnScatterModelBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_soln_scatter_model"; public PdbxSolnScatterModelBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterScatterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "scatter_id", this); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } public StrColumnBuilder enterMethod() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "method", this); } public StrColumnBuilder enterSoftwareList() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "software_list", this); } public StrColumnBuilder enterSoftwareAuthorList() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "software_author_list", this); } public StrColumnBuilder enterEntryFittingList() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entry_fitting_list", this); } public IntColumnBuilder enterNumConformersCalculated() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "num_conformers_calculated", this); } public IntColumnBuilder enterNumConformersSubmitted() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "num_conformers_submitted", this); } public IntColumnBuilder enterRepresentativeConformer() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "representative_conformer", this); } public StrColumnBuilder enterConformerSelectionCriteria() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "conformer_selection_criteria", this); } } public static class PdbxChemCompDescriptorBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_chem_comp_descriptor"; public PdbxChemCompDescriptorBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "comp_id", this); } public StrColumnBuilder enterDescriptor() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "descriptor", this); } public StrColumnBuilder enterType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "type", this); } public StrColumnBuilder enterProgram() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "program", this); } public StrColumnBuilder enterProgramVersion() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "program_version", this); } public IntColumnBuilder enterOrdinal() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "ordinal", this); } } public static class PdbxChemCompIdentifierBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_chem_comp_identifier"; public PdbxChemCompIdentifierBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "comp_id", this); } public StrColumnBuilder enterIdentifier() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "identifier", this); } public StrColumnBuilder enterType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "type", this); } public StrColumnBuilder enterProgram() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "program", this); } public StrColumnBuilder enterProgramVersion() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "program_version", this); } public IntColumnBuilder enterOrdinal() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "ordinal", this); } } public static class PdbxChemCompImportBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_chem_comp_import"; public PdbxChemCompImportBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "comp_id", this); } } public static class PdbxChemCompAtomEditBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_chem_comp_atom_edit"; public PdbxChemCompAtomEditBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterOrdinal() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "ordinal", this); } public StrColumnBuilder enterCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "comp_id", this); } public StrColumnBuilder enterEditOp() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "edit_op", this); } public StrColumnBuilder enterAtomId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_id", this); } public StrColumnBuilder enterEditAtomId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "edit_atom_id", this); } public StrColumnBuilder enterEditAtomValue() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "edit_atom_value", this); } } public static class PdbxChemCompBondEditBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_chem_comp_bond_edit"; public PdbxChemCompBondEditBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterOrdinal() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "ordinal", this); } public StrColumnBuilder enterCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "comp_id", this); } public StrColumnBuilder enterEditOp() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "edit_op", this); } public StrColumnBuilder enterAtomId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_id_1", this); } public StrColumnBuilder enterAtomId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_id_2", this); } public StrColumnBuilder enterEditBondValue() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "edit_bond_value", this); } } public static class PdbxChemCompAuditBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_chem_comp_audit"; public PdbxChemCompAuditBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "comp_id", this); } public StrColumnBuilder enterDate() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "date", this); } public StrColumnBuilder enterAnnotator() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "annotator", this); } public StrColumnBuilder enterProcessingSite() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "processing_site", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } public StrColumnBuilder enterActionType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "action_type", this); } } public static class PdbxValidateCloseContactBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_validate_close_contact"; public PdbxValidateCloseContactBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public IntColumnBuilder enterPDBModelNum() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "PDB_model_num", this); } public StrColumnBuilder enterAuthAsymId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_asym_id_1", this); } public StrColumnBuilder enterAuthAtomId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_atom_id_1", this); } public StrColumnBuilder enterAuthCompId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_comp_id_1", this); } public StrColumnBuilder enterAuthSeqId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_seq_id_1", this); } public StrColumnBuilder enterAuthAtomId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_atom_id_2", this); } public StrColumnBuilder enterAuthAsymId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_asym_id_2", this); } public StrColumnBuilder enterAuthCompId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_comp_id_2", this); } public StrColumnBuilder enterAuthSeqId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_seq_id_2", this); } public StrColumnBuilder enterPDBInsCode1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "PDB_ins_code_1", this); } public StrColumnBuilder enterPDBInsCode2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "PDB_ins_code_2", this); } public StrColumnBuilder enterLabelAltId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label_alt_id_1", this); } public StrColumnBuilder enterLabelAltId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label_alt_id_2", this); } public StrColumnBuilder enterSymmAsXyz1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "symm_as_xyz_1", this); } public StrColumnBuilder enterSymmAsXyz2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "symm_as_xyz_2", this); } public FloatColumnBuilder enterDist() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "dist", this); } } public static class PdbxValidateSymmContactBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_validate_symm_contact"; public PdbxValidateSymmContactBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public IntColumnBuilder enterPDBModelNum() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "PDB_model_num", this); } public StrColumnBuilder enterAuthAsymId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_asym_id_1", this); } public StrColumnBuilder enterAuthAtomId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_atom_id_1", this); } public StrColumnBuilder enterAuthCompId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_comp_id_1", this); } public StrColumnBuilder enterAuthSeqId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_seq_id_1", this); } public StrColumnBuilder enterAuthAtomId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_atom_id_2", this); } public StrColumnBuilder enterAuthAsymId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_asym_id_2", this); } public StrColumnBuilder enterAuthCompId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_comp_id_2", this); } public StrColumnBuilder enterAuthSeqId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_seq_id_2", this); } public StrColumnBuilder enterPDBInsCode1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "PDB_ins_code_1", this); } public StrColumnBuilder enterPDBInsCode2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "PDB_ins_code_2", this); } public StrColumnBuilder enterLabelAltId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label_alt_id_1", this); } public StrColumnBuilder enterLabelAltId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label_alt_id_2", this); } public StrColumnBuilder enterSiteSymmetry1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "site_symmetry_1", this); } public StrColumnBuilder enterSiteSymmetry2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "site_symmetry_2", this); } public FloatColumnBuilder enterDist() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "dist", this); } } public static class PdbxValidateRmsdBondBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_validate_rmsd_bond"; public PdbxValidateRmsdBondBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public IntColumnBuilder enterPDBModelNum() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "PDB_model_num", this); } public StrColumnBuilder enterAuthAsymId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_asym_id_1", this); } public StrColumnBuilder enterAuthAtomId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_atom_id_1", this); } public StrColumnBuilder enterAuthCompId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_comp_id_1", this); } public StrColumnBuilder enterAuthSeqId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_seq_id_1", this); } public StrColumnBuilder enterAuthAtomId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_atom_id_2", this); } public StrColumnBuilder enterAuthAsymId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_asym_id_2", this); } public StrColumnBuilder enterAuthCompId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_comp_id_2", this); } public StrColumnBuilder enterAuthSeqId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_seq_id_2", this); } public StrColumnBuilder enterPDBInsCode1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "PDB_ins_code_1", this); } public StrColumnBuilder enterPDBInsCode2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "PDB_ins_code_2", this); } public StrColumnBuilder enterLabelAltId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label_alt_id_1", this); } public StrColumnBuilder enterLabelAltId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label_alt_id_2", this); } public FloatColumnBuilder enterBondDeviation() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "bond_deviation", this); } public FloatColumnBuilder enterBondValue() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "bond_value", this); } public FloatColumnBuilder enterBondTargetValue() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "bond_target_value", this); } public FloatColumnBuilder enterBondStandardDeviation() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "bond_standard_deviation", this); } public StrColumnBuilder enterLinkerFlag() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "linker_flag", this); } } public static class PdbxValidateRmsdAngleBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_validate_rmsd_angle"; public PdbxValidateRmsdAngleBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public IntColumnBuilder enterPDBModelNum() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "PDB_model_num", this); } public StrColumnBuilder enterAuthAsymId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_asym_id_1", this); } public StrColumnBuilder enterAuthAtomId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_atom_id_1", this); } public StrColumnBuilder enterAuthCompId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_comp_id_1", this); } public StrColumnBuilder enterAuthSeqId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_seq_id_1", this); } public StrColumnBuilder enterAuthAtomId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_atom_id_2", this); } public StrColumnBuilder enterAuthAsymId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_asym_id_2", this); } public StrColumnBuilder enterAuthCompId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_comp_id_2", this); } public StrColumnBuilder enterAuthSeqId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_seq_id_2", this); } public StrColumnBuilder enterAuthAtomId3() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_atom_id_3", this); } public StrColumnBuilder enterAuthAsymId3() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_asym_id_3", this); } public StrColumnBuilder enterAuthCompId3() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_comp_id_3", this); } public StrColumnBuilder enterAuthSeqId3() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_seq_id_3", this); } public StrColumnBuilder enterPDBInsCode1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "PDB_ins_code_1", this); } public StrColumnBuilder enterPDBInsCode2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "PDB_ins_code_2", this); } public StrColumnBuilder enterPDBInsCode3() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "PDB_ins_code_3", this); } public StrColumnBuilder enterLabelAltId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label_alt_id_1", this); } public StrColumnBuilder enterLabelAltId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label_alt_id_2", this); } public StrColumnBuilder enterLabelAltId3() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label_alt_id_3", this); } public FloatColumnBuilder enterAngleDeviation() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "angle_deviation", this); } public FloatColumnBuilder enterAngleValue() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "angle_value", this); } public FloatColumnBuilder enterAngleTargetValue() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "angle_target_value", this); } public FloatColumnBuilder enterAngleStandardDeviation() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "angle_standard_deviation", this); } public StrColumnBuilder enterLinkerFlag() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "linker_flag", this); } } public static class PdbxValidateTorsionBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_validate_torsion"; public PdbxValidateTorsionBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public IntColumnBuilder enterPDBModelNum() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "PDB_model_num", this); } public StrColumnBuilder enterAuthAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_asym_id", this); } public StrColumnBuilder enterAuthCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_comp_id", this); } public StrColumnBuilder enterAuthSeqId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_seq_id", this); } public StrColumnBuilder enterPDBInsCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "PDB_ins_code", this); } public StrColumnBuilder enterLabelAltId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label_alt_id", this); } public FloatColumnBuilder enterPhi() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "phi", this); } public FloatColumnBuilder enterPsi() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "psi", this); } } public static class PdbxValidatePeptideOmegaBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_validate_peptide_omega"; public PdbxValidatePeptideOmegaBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public IntColumnBuilder enterPDBModelNum() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "PDB_model_num", this); } public StrColumnBuilder enterAuthAsymId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_asym_id_1", this); } public StrColumnBuilder enterAuthAsymId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_asym_id_2", this); } public StrColumnBuilder enterAuthCompId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_comp_id_1", this); } public StrColumnBuilder enterAuthCompId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_comp_id_2", this); } public StrColumnBuilder enterAuthSeqId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_seq_id_1", this); } public StrColumnBuilder enterAuthSeqId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_seq_id_2", this); } public StrColumnBuilder enterPDBInsCode1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "PDB_ins_code_1", this); } public StrColumnBuilder enterPDBInsCode2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "PDB_ins_code_2", this); } public StrColumnBuilder enterLabelAltId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label_alt_id_1", this); } public StrColumnBuilder enterLabelAltId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label_alt_id_2", this); } public FloatColumnBuilder enterOmega() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "omega", this); } } public static class PdbxValidateChiralBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_validate_chiral"; public PdbxValidateChiralBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public IntColumnBuilder enterPDBModelNum() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "PDB_model_num", this); } public StrColumnBuilder enterAuthAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_asym_id", this); } public StrColumnBuilder enterAuthAtomId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_atom_id", this); } public StrColumnBuilder enterLabelAltId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label_alt_id", this); } public StrColumnBuilder enterAuthCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_comp_id", this); } public StrColumnBuilder enterAuthSeqId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_seq_id", this); } public StrColumnBuilder enterPDBInsCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "PDB_ins_code", this); } public FloatColumnBuilder enterOmega() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "omega", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } } public static class PdbxValidatePlanesBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_validate_planes"; public PdbxValidatePlanesBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public IntColumnBuilder enterPDBModelNum() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "PDB_model_num", this); } public StrColumnBuilder enterAuthAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_asym_id", this); } public StrColumnBuilder enterAuthCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_comp_id", this); } public StrColumnBuilder enterAuthSeqId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_seq_id", this); } public StrColumnBuilder enterPDBInsCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "PDB_ins_code", this); } public StrColumnBuilder enterLabelAltId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label_alt_id", this); } public FloatColumnBuilder enterRmsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "rmsd", this); } public StrColumnBuilder enterType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "type", this); } } public static class PdbxValidatePlanesAtomBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_validate_planes_atom"; public PdbxValidatePlanesAtomBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterPlaneId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "plane_id", this); } public IntColumnBuilder enterId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public IntColumnBuilder enterPDBModelNum() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "PDB_model_num", this); } public StrColumnBuilder enterAuthAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_asym_id", this); } public StrColumnBuilder enterAuthCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_comp_id", this); } public StrColumnBuilder enterAuthSeqId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_seq_id", this); } public StrColumnBuilder enterPDBInsCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "PDB_ins_code", this); } public StrColumnBuilder enterAuthAtomId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_atom_id", this); } public FloatColumnBuilder enterAtomDeviation() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "atom_deviation", this); } } public static class PdbxValidateMainChainPlaneBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_validate_main_chain_plane"; public PdbxValidateMainChainPlaneBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public IntColumnBuilder enterPDBModelNum() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "PDB_model_num", this); } public StrColumnBuilder enterAuthAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_asym_id", this); } public StrColumnBuilder enterAuthCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_comp_id", this); } public StrColumnBuilder enterAuthSeqId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_seq_id", this); } public StrColumnBuilder enterPDBInsCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "PDB_ins_code", this); } public StrColumnBuilder enterLabelAltId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label_alt_id", this); } public FloatColumnBuilder enterImproperTorsionAngle() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "improper_torsion_angle", this); } } public static class PdbxStructConnAngleBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_struct_conn_angle"; public PdbxStructConnAngleBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterPtnr1LabelAltId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "ptnr1_label_alt_id", this); } public StrColumnBuilder enterPtnr1LabelAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "ptnr1_label_asym_id", this); } public StrColumnBuilder enterPtnr1LabelAtomId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "ptnr1_label_atom_id", this); } public StrColumnBuilder enterPtnr1LabelCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "ptnr1_label_comp_id", this); } public IntColumnBuilder enterPtnr1LabelSeqId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "ptnr1_label_seq_id", this); } public StrColumnBuilder enterPtnr1AuthAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "ptnr1_auth_asym_id", this); } public StrColumnBuilder enterPtnr1AuthAtomId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "ptnr1_auth_atom_id", this); } public StrColumnBuilder enterPtnr1AuthCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "ptnr1_auth_comp_id", this); } public StrColumnBuilder enterPtnr1AuthSeqId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "ptnr1_auth_seq_id", this); } public StrColumnBuilder enterPtnr1Symmetry() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "ptnr1_symmetry", this); } public StrColumnBuilder enterPtnr2LabelAltId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "ptnr2_label_alt_id", this); } public StrColumnBuilder enterPtnr2LabelAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "ptnr2_label_asym_id", this); } public StrColumnBuilder enterPtnr2LabelAtomId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "ptnr2_label_atom_id", this); } public StrColumnBuilder enterPtnr2LabelCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "ptnr2_label_comp_id", this); } public IntColumnBuilder enterPtnr2LabelSeqId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "ptnr2_label_seq_id", this); } public StrColumnBuilder enterPtnr2AuthAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "ptnr2_auth_asym_id", this); } public StrColumnBuilder enterPtnr2AuthAtomId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "ptnr2_auth_atom_id", this); } public StrColumnBuilder enterPtnr2AuthCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "ptnr2_auth_comp_id", this); } public StrColumnBuilder enterPtnr2AuthSeqId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "ptnr2_auth_seq_id", this); } public StrColumnBuilder enterPtnr2Symmetry() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "ptnr2_symmetry", this); } public StrColumnBuilder enterPtnr1PDBInsCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "ptnr1_PDB_ins_code", this); } public StrColumnBuilder enterPtnr1AuthAltId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "ptnr1_auth_alt_id", this); } public StrColumnBuilder enterPtnr2PDBInsCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "ptnr2_PDB_ins_code", this); } public StrColumnBuilder enterPtnr2AuthAltId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "ptnr2_auth_alt_id", this); } public StrColumnBuilder enterPtnr3AuthAltId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "ptnr3_auth_alt_id", this); } public StrColumnBuilder enterPtnr3AuthAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "ptnr3_auth_asym_id", this); } public StrColumnBuilder enterPtnr3AuthAtomId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "ptnr3_auth_atom_id", this); } public StrColumnBuilder enterPtnr3AuthCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "ptnr3_auth_comp_id", this); } public StrColumnBuilder enterPtnr3PDBInsCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "ptnr3_PDB_ins_code", this); } public StrColumnBuilder enterPtnr3AuthSeqId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "ptnr3_auth_seq_id", this); } public StrColumnBuilder enterPtnr3LabelAltId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "ptnr3_label_alt_id", this); } public StrColumnBuilder enterPtnr3LabelAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "ptnr3_label_asym_id", this); } public StrColumnBuilder enterPtnr3LabelAtomId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "ptnr3_label_atom_id", this); } public StrColumnBuilder enterPtnr3LabelCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "ptnr3_label_comp_id", this); } public IntColumnBuilder enterPtnr3LabelSeqId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "ptnr3_label_seq_id", this); } public StrColumnBuilder enterPtnr3Symmetry() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "ptnr3_symmetry", this); } public FloatColumnBuilder enterValue() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "value", this); } public FloatColumnBuilder enterValueEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "value_esd", this); } } public static class PdbxUnobsOrZeroOccResiduesBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_unobs_or_zero_occ_residues"; public PdbxUnobsOrZeroOccResiduesBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterPolymerFlag() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "polymer_flag", this); } public StrColumnBuilder enterOccupancyFlag() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "occupancy_flag", this); } public IntColumnBuilder enterPDBModelNum() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "PDB_model_num", this); } public StrColumnBuilder enterAuthAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_asym_id", this); } public StrColumnBuilder enterAuthCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_comp_id", this); } public StrColumnBuilder enterAuthSeqId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_seq_id", this); } public StrColumnBuilder enterPDBInsCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "PDB_ins_code", this); } public StrColumnBuilder enterLabelAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label_asym_id", this); } public StrColumnBuilder enterLabelCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label_comp_id", this); } public IntColumnBuilder enterLabelSeqId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "label_seq_id", this); } } public static class PdbxUnobsOrZeroOccAtomsBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_unobs_or_zero_occ_atoms"; public PdbxUnobsOrZeroOccAtomsBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterPolymerFlag() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "polymer_flag", this); } public StrColumnBuilder enterOccupancyFlag() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "occupancy_flag", this); } public IntColumnBuilder enterPDBModelNum() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "PDB_model_num", this); } public StrColumnBuilder enterAuthAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_asym_id", this); } public StrColumnBuilder enterAuthAtomId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_atom_id", this); } public StrColumnBuilder enterAuthCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_comp_id", this); } public StrColumnBuilder enterAuthSeqId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_seq_id", this); } public StrColumnBuilder enterPDBInsCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "PDB_ins_code", this); } public StrColumnBuilder enterLabelAltId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label_alt_id", this); } public StrColumnBuilder enterLabelAtomId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label_atom_id", this); } public StrColumnBuilder enterLabelAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label_asym_id", this); } public StrColumnBuilder enterLabelCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label_comp_id", this); } public IntColumnBuilder enterLabelSeqId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "label_seq_id", this); } } public static class PdbxEntryDetailsBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_entry_details"; public PdbxEntryDetailsBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterEntryId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entry_id", this); } public StrColumnBuilder enterNonpolymerDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "nonpolymer_details", this); } public StrColumnBuilder enterSequenceDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "sequence_details", this); } public StrColumnBuilder enterCompoundDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "compound_details", this); } public StrColumnBuilder enterSourceDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "source_details", this); } public StrColumnBuilder enterHasLigandOfInterest() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "has_ligand_of_interest", this); } public StrColumnBuilder enterHasProteinModification() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "has_protein_modification", this); } } public static class PdbxStructModResidueBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_struct_mod_residue"; public PdbxStructModResidueBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public IntColumnBuilder enterPDBModelNum() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "PDB_model_num", this); } public StrColumnBuilder enterAuthAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_asym_id", this); } public StrColumnBuilder enterAuthCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_comp_id", this); } public IntColumnBuilder enterAuthSeqId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "auth_seq_id", this); } public StrColumnBuilder enterPDBInsCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "PDB_ins_code", this); } public StrColumnBuilder enterLabelAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label_asym_id", this); } public StrColumnBuilder enterLabelCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label_comp_id", this); } public IntColumnBuilder enterLabelSeqId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "label_seq_id", this); } public StrColumnBuilder enterParentCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "parent_comp_id", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } } public static class PdbxStructRefSeqInsertionBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_struct_ref_seq_insertion"; public PdbxStructRefSeqInsertionBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "comp_id", this); } public StrColumnBuilder enterAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "asym_id", this); } public StrColumnBuilder enterAuthAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_asym_id", this); } public StrColumnBuilder enterAuthSeqId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_seq_id", this); } public IntColumnBuilder enterSeqId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "seq_id", this); } public StrColumnBuilder enterPDBInsCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "PDB_ins_code", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } public StrColumnBuilder enterDbCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "db_code", this); } public StrColumnBuilder enterDbName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "db_name", this); } } public static class PdbxStructRefSeqDeletionBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_struct_ref_seq_deletion"; public PdbxStructRefSeqDeletionBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } public StrColumnBuilder enterAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "asym_id", this); } public StrColumnBuilder enterCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "comp_id", this); } public IntColumnBuilder enterDbSeqId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "db_seq_id", this); } public StrColumnBuilder enterDbCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "db_code", this); } public StrColumnBuilder enterDbName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "db_name", this); } } public static class PdbxRemediationAtomSiteMappingBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_remediation_atom_site_mapping"; public PdbxRemediationAtomSiteMappingBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterGroupPDB() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "group_PDB", this); } public StrColumnBuilder enterLabelAltId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label_alt_id", this); } public StrColumnBuilder enterLabelAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label_asym_id", this); } public StrColumnBuilder enterLabelAtomId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label_atom_id", this); } public StrColumnBuilder enterLabelCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label_comp_id", this); } public IntColumnBuilder enterLabelSeqId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "label_seq_id", this); } public IntColumnBuilder enterPdbxAlign() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_align", this); } public StrColumnBuilder enterPDBInsCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "PDB_ins_code", this); } public StrColumnBuilder enterPreAuthAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pre_auth_asym_id", this); } public StrColumnBuilder enterPreAuthAtomId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pre_auth_atom_id", this); } public StrColumnBuilder enterPreAuthCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pre_auth_comp_id", this); } public StrColumnBuilder enterPreAuthSeqId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pre_auth_seq_id", this); } public StrColumnBuilder enterPrePDBInsCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pre_PDB_ins_code", this); } public StrColumnBuilder enterPreGroupPDB() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pre_group_PDB", this); } public StrColumnBuilder enterPreAuthAltId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pre_auth_alt_id", this); } public IntColumnBuilder enterPrePdbxAlign() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "pre_pdbx_align", this); } public StrColumnBuilder enterAuthAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_asym_id", this); } public StrColumnBuilder enterAuthAtomId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_atom_id", this); } public StrColumnBuilder enterAuthCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_comp_id", this); } public StrColumnBuilder enterAuthSeqId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_seq_id", this); } public StrColumnBuilder enterAuthAltId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_alt_id", this); } public FloatColumnBuilder enterOccupancy() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "occupancy", this); } public FloatColumnBuilder enterPreOccupancy() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pre_occupancy", this); } } public static class PdbxValidatePolymerLinkageBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_validate_polymer_linkage"; public PdbxValidatePolymerLinkageBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public IntColumnBuilder enterPDBModelNum() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "PDB_model_num", this); } public StrColumnBuilder enterAuthAsymId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_asym_id_1", this); } public StrColumnBuilder enterAuthAtomId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_atom_id_1", this); } public StrColumnBuilder enterAuthCompId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_comp_id_1", this); } public StrColumnBuilder enterAuthSeqId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_seq_id_1", this); } public StrColumnBuilder enterAuthAtomId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_atom_id_2", this); } public StrColumnBuilder enterAuthAsymId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_asym_id_2", this); } public StrColumnBuilder enterAuthCompId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_comp_id_2", this); } public StrColumnBuilder enterAuthSeqId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_seq_id_2", this); } public StrColumnBuilder enterPDBInsCode1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "PDB_ins_code_1", this); } public StrColumnBuilder enterPDBInsCode2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "PDB_ins_code_2", this); } public StrColumnBuilder enterLabelAltId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label_alt_id_1", this); } public StrColumnBuilder enterLabelAltId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label_alt_id_2", this); } public FloatColumnBuilder enterDist() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "dist", this); } } public static class PdbxHelicalSymmetryBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_helical_symmetry"; public PdbxHelicalSymmetryBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterEntryId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entry_id", this); } public IntColumnBuilder enterNumberOfOperations() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "number_of_operations", this); } public FloatColumnBuilder enterRotationPerNSubunits() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "rotation_per_n_subunits", this); } public FloatColumnBuilder enterRisePerNSubunits() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "rise_per_n_subunits", this); } public IntColumnBuilder enterNSubunitsDivisor() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "n_subunits_divisor", this); } public StrColumnBuilder enterDyadAxis() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "dyad_axis", this); } public IntColumnBuilder enterCircularSymmetry() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "circular_symmetry", this); } } public static class PdbxPointSymmetryBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_point_symmetry"; public PdbxPointSymmetryBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterEntryId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entry_id", this); } public StrColumnBuilder enterSchoenfliesSymbol() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "Schoenflies_symbol", this); } public IntColumnBuilder enterCircularSymmetry() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "circular_symmetry", this); } public StrColumnBuilder enterH_MNotation() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "H-M_notation", this); } } public static class PdbxStructEntityInstBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_struct_entity_inst"; public PdbxStructEntityInstBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } public StrColumnBuilder enterEntityId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entity_id", this); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } } public static class PdbxStructOperListBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_struct_oper_list"; public PdbxStructOperListBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "type", this); } public StrColumnBuilder enterName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "name", this); } public StrColumnBuilder enterSymmetryOperation() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "symmetry_operation", this); } public FloatColumnBuilder enterMatrix11() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "matrix[1][1]", this); } public FloatColumnBuilder enterMatrix12() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "matrix[1][2]", this); } public FloatColumnBuilder enterMatrix13() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "matrix[1][3]", this); } public FloatColumnBuilder enterMatrix21() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "matrix[2][1]", this); } public FloatColumnBuilder enterMatrix22() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "matrix[2][2]", this); } public FloatColumnBuilder enterMatrix23() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "matrix[2][3]", this); } public FloatColumnBuilder enterMatrix31() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "matrix[3][1]", this); } public FloatColumnBuilder enterMatrix32() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "matrix[3][2]", this); } public FloatColumnBuilder enterMatrix33() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "matrix[3][3]", this); } public FloatColumnBuilder enterVector1() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "vector[1]", this); } public FloatColumnBuilder enterVector2() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "vector[2]", this); } public FloatColumnBuilder enterVector3() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "vector[3]", this); } public StrColumnBuilder enterFullMatrix() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "full_matrix", this); } } public static class PdbxStructAssemblyBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_struct_assembly"; public PdbxStructAssemblyBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterMethodDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "method_details", this); } public StrColumnBuilder enterOligomericDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "oligomeric_details", this); } public IntColumnBuilder enterOligomericCount() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "oligomeric_count", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } } public static class PdbxStructAssemblyGenBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_struct_assembly_gen"; public PdbxStructAssemblyGenBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterEntityInstId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entity_inst_id", this); } public StrColumnBuilder enterAsymIdList() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "asym_id_list", this); } public StrColumnBuilder enterAuthAsymIdList() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_asym_id_list", this); } public StrColumnBuilder enterAssemblyId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "assembly_id", this); } public StrColumnBuilder enterOperExpression() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "oper_expression", this); } } public static class PdbxStructAsymGenBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_struct_asym_gen"; public PdbxStructAsymGenBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterEntityInstId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entity_inst_id", this); } public StrColumnBuilder enterAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "asym_id", this); } public StrColumnBuilder enterOperExpression() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "oper_expression", this); } } public static class PdbxStructMsymGenBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_struct_msym_gen"; public PdbxStructMsymGenBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterEntityInstId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entity_inst_id", this); } public StrColumnBuilder enterMsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "msym_id", this); } public StrColumnBuilder enterOperExpression() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "oper_expression", this); } } public static class PdbxStructLegacyOperListBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_struct_legacy_oper_list"; public PdbxStructLegacyOperListBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "name", this); } public FloatColumnBuilder enterMatrix11() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "matrix[1][1]", this); } public FloatColumnBuilder enterMatrix12() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "matrix[1][2]", this); } public FloatColumnBuilder enterMatrix13() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "matrix[1][3]", this); } public FloatColumnBuilder enterMatrix21() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "matrix[2][1]", this); } public FloatColumnBuilder enterMatrix22() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "matrix[2][2]", this); } public FloatColumnBuilder enterMatrix23() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "matrix[2][3]", this); } public FloatColumnBuilder enterMatrix31() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "matrix[3][1]", this); } public FloatColumnBuilder enterMatrix32() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "matrix[3][2]", this); } public FloatColumnBuilder enterMatrix33() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "matrix[3][3]", this); } public FloatColumnBuilder enterVector1() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "vector[1]", this); } public FloatColumnBuilder enterVector2() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "vector[2]", this); } public FloatColumnBuilder enterVector3() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "vector[3]", this); } } public static class PdbxChemCompAtomFeatureBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_chem_comp_atom_feature"; public PdbxChemCompAtomFeatureBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "comp_id", this); } public StrColumnBuilder enterAtomId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_id", this); } public StrColumnBuilder enterFeatureType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "feature_type", this); } } public static class PdbxReferenceMoleculeFamilyBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_reference_molecule_family"; public PdbxReferenceMoleculeFamilyBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterFamilyPrdId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "family_prd_id", this); } public StrColumnBuilder enterName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "name", this); } public StrColumnBuilder enterReleaseStatus() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "release_status", this); } public StrColumnBuilder enterReplaces() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "replaces", this); } public StrColumnBuilder enterReplacedBy() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "replaced_by", this); } } public static class PdbxReferenceMoleculeListBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_reference_molecule_list"; public PdbxReferenceMoleculeListBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterPrdId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "prd_id", this); } public StrColumnBuilder enterFamilyPrdId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "family_prd_id", this); } } public static class PdbxReferenceMoleculeBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_reference_molecule"; public PdbxReferenceMoleculeBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterPrdId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "prd_id", this); } public FloatColumnBuilder enterFormulaWeight() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "formula_weight", this); } public StrColumnBuilder enterFormula() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "formula", this); } public StrColumnBuilder enterType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "type", this); } public StrColumnBuilder enterTypeEvidenceCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "type_evidence_code", this); } public StrColumnBuilder enterClazz() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "class", this); } public StrColumnBuilder enterClassEvidenceCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "class_evidence_code", this); } public StrColumnBuilder enterName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "name", this); } public StrColumnBuilder enterRepresentAs() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "represent_as", this); } public StrColumnBuilder enterChemCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "chem_comp_id", this); } public StrColumnBuilder enterCompoundDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "compound_details", this); } public StrColumnBuilder enterDescription() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "description", this); } public StrColumnBuilder enterRepresentativePDBIdCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "representative_PDB_id_code", this); } public StrColumnBuilder enterReleaseStatus() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "release_status", this); } public StrColumnBuilder enterReplaces() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "replaces", this); } public StrColumnBuilder enterReplacedBy() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "replaced_by", this); } } public static class PdbxReferenceEntityListBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_reference_entity_list"; public PdbxReferenceEntityListBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterPrdId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "prd_id", this); } public StrColumnBuilder enterRefEntityId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "ref_entity_id", this); } public StrColumnBuilder enterType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "type", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } public IntColumnBuilder enterComponentId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "component_id", this); } } public static class PdbxReferenceEntityNonpolyBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_reference_entity_nonpoly"; public PdbxReferenceEntityNonpolyBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterPrdId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "prd_id", this); } public StrColumnBuilder enterRefEntityId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "ref_entity_id", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } public StrColumnBuilder enterName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "name", this); } public StrColumnBuilder enterChemCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "chem_comp_id", this); } } public static class PdbxReferenceEntityLinkBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_reference_entity_link"; public PdbxReferenceEntityLinkBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterLinkId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "link_id", this); } public StrColumnBuilder enterPrdId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "prd_id", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } public StrColumnBuilder enterRefEntityId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "ref_entity_id_1", this); } public StrColumnBuilder enterRefEntityId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "ref_entity_id_2", this); } public IntColumnBuilder enterEntitySeqNum1() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "entity_seq_num_1", this); } public IntColumnBuilder enterEntitySeqNum2() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "entity_seq_num_2", this); } public StrColumnBuilder enterCompId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "comp_id_1", this); } public StrColumnBuilder enterCompId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "comp_id_2", this); } public StrColumnBuilder enterAtomId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_id_1", this); } public StrColumnBuilder enterAtomId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_id_2", this); } public StrColumnBuilder enterValueOrder() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "value_order", this); } public IntColumnBuilder enterComponent1() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "component_1", this); } public IntColumnBuilder enterComponent2() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "component_2", this); } public StrColumnBuilder enterNonpolyResNum1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "nonpoly_res_num_1", this); } public StrColumnBuilder enterNonpolyResNum2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "nonpoly_res_num_2", this); } public StrColumnBuilder enterLinkClass() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "link_class", this); } } public static class PdbxReferenceEntityPolyLinkBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_reference_entity_poly_link"; public PdbxReferenceEntityPolyLinkBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterLinkId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "link_id", this); } public StrColumnBuilder enterPrdId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "prd_id", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } public StrColumnBuilder enterRefEntityId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "ref_entity_id", this); } public IntColumnBuilder enterComponentId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "component_id", this); } public IntColumnBuilder enterEntitySeqNum1() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "entity_seq_num_1", this); } public IntColumnBuilder enterEntitySeqNum2() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "entity_seq_num_2", this); } public StrColumnBuilder enterCompId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "comp_id_1", this); } public StrColumnBuilder enterCompId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "comp_id_2", this); } public StrColumnBuilder enterAtomId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_id_1", this); } public StrColumnBuilder enterAtomId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_id_2", this); } public StrColumnBuilder enterInsertCode1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "insert_code_1", this); } public StrColumnBuilder enterInsertCode2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "insert_code_2", this); } public StrColumnBuilder enterValueOrder() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "value_order", this); } } public static class PdbxReferenceEntityPolyBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_reference_entity_poly"; public PdbxReferenceEntityPolyBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterPrdId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "prd_id", this); } public StrColumnBuilder enterRefEntityId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "ref_entity_id", this); } public StrColumnBuilder enterType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "type", this); } public StrColumnBuilder enterDbCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "db_code", this); } public StrColumnBuilder enterDbName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "db_name", this); } } public static class PdbxReferenceEntityPolySeqBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_reference_entity_poly_seq"; public PdbxReferenceEntityPolySeqBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterPrdId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "prd_id", this); } public StrColumnBuilder enterRefEntityId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "ref_entity_id", this); } public StrColumnBuilder enterMonId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "mon_id", this); } public StrColumnBuilder enterParentMonId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "parent_mon_id", this); } public IntColumnBuilder enterNum() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "num", this); } public StrColumnBuilder enterObserved() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "observed", this); } public StrColumnBuilder enterHetero() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "hetero", this); } } public static class PdbxReferenceEntitySequenceBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_reference_entity_sequence"; public PdbxReferenceEntitySequenceBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterPrdId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "prd_id", this); } public StrColumnBuilder enterRefEntityId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "ref_entity_id", this); } public StrColumnBuilder enterType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "type", this); } public StrColumnBuilder enterNRPFlag() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "NRP_flag", this); } public StrColumnBuilder enterOneLetterCodes() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "one_letter_codes", this); } } public static class PdbxReferenceEntitySrcNatBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_reference_entity_src_nat"; public PdbxReferenceEntitySrcNatBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterPrdId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "prd_id", this); } public StrColumnBuilder enterRefEntityId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "ref_entity_id", this); } public IntColumnBuilder enterOrdinal() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "ordinal", this); } public StrColumnBuilder enterOrganismScientific() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "organism_scientific", this); } public StrColumnBuilder enterStrain() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "strain", this); } public StrColumnBuilder enterTaxid() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "taxid", this); } public StrColumnBuilder enterAtcc() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atcc", this); } public StrColumnBuilder enterDbCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "db_code", this); } public StrColumnBuilder enterDbName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "db_name", this); } public StrColumnBuilder enterSource() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "source", this); } public StrColumnBuilder enterSourceId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "source_id", this); } } public static class PdbxReferenceMoleculeDetailsBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_reference_molecule_details"; public PdbxReferenceMoleculeDetailsBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterFamilyPrdId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "family_prd_id", this); } public StrColumnBuilder enterPrdId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "prd_id", this); } public IntColumnBuilder enterOrdinal() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "ordinal", this); } public StrColumnBuilder enterSource() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "source", this); } public StrColumnBuilder enterSourceId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "source_id", this); } public StrColumnBuilder enterText() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "text", this); } } public static class PdbxReferenceMoleculeSynonymsBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_reference_molecule_synonyms"; public PdbxReferenceMoleculeSynonymsBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterFamilyPrdId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "family_prd_id", this); } public StrColumnBuilder enterPrdId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "prd_id", this); } public IntColumnBuilder enterOrdinal() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "ordinal", this); } public StrColumnBuilder enterName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "name", this); } public StrColumnBuilder enterSource() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "source", this); } public StrColumnBuilder enterChemCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "chem_comp_id", this); } } public static class PdbxReferenceEntitySubcomponentsBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_reference_entity_subcomponents"; public PdbxReferenceEntitySubcomponentsBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterPrdId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "prd_id", this); } public StrColumnBuilder enterSeq() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "seq", this); } public StrColumnBuilder enterChemCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "chem_comp_id", this); } } public static class PdbxReferenceMoleculeAnnotationBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_reference_molecule_annotation"; public PdbxReferenceMoleculeAnnotationBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterFamilyPrdId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "family_prd_id", this); } public StrColumnBuilder enterPrdId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "prd_id", this); } public IntColumnBuilder enterOrdinal() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "ordinal", this); } public StrColumnBuilder enterText() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "text", this); } public StrColumnBuilder enterType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "type", this); } public StrColumnBuilder enterSupport() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "support", this); } public StrColumnBuilder enterSource() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "source", this); } public StrColumnBuilder enterChemCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "chem_comp_id", this); } } public static class PdbxReferenceMoleculeFeaturesBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_reference_molecule_features"; public PdbxReferenceMoleculeFeaturesBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterFamilyPrdId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "family_prd_id", this); } public StrColumnBuilder enterPrdId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "prd_id", this); } public IntColumnBuilder enterOrdinal() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "ordinal", this); } public IntColumnBuilder enterSourceOrdinal() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "source_ordinal", this); } public StrColumnBuilder enterType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "type", this); } public StrColumnBuilder enterValue() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "value", this); } public StrColumnBuilder enterSource() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "source", this); } public StrColumnBuilder enterChemCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "chem_comp_id", this); } } public static class PdbxReferenceMoleculeRelatedStructuresBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_reference_molecule_related_structures"; public PdbxReferenceMoleculeRelatedStructuresBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterFamilyPrdId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "family_prd_id", this); } public IntColumnBuilder enterOrdinal() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "ordinal", this); } public StrColumnBuilder enterDbName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "db_name", this); } public StrColumnBuilder enterDbCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "db_code", this); } public StrColumnBuilder enterDbAccession() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "db_accession", this); } public StrColumnBuilder enterName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "name", this); } public StrColumnBuilder enterFormula() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "formula", this); } public StrColumnBuilder enterCitationId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "citation_id", this); } } public static class PdbxStructGroupListBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_struct_group_list"; public PdbxStructGroupListBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterStructGroupId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "struct_group_id", this); } public StrColumnBuilder enterName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "name", this); } public StrColumnBuilder enterType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "type", this); } public StrColumnBuilder enterGroupEnumerationType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "group_enumeration_type", this); } public StrColumnBuilder enterDescription() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "description", this); } public StrColumnBuilder enterSelection() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "selection", this); } public StrColumnBuilder enterSelectionDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "selection_details", this); } } public static class PdbxStructGroupComponentsBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_struct_group_components"; public PdbxStructGroupComponentsBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterOrdinal() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "ordinal", this); } public StrColumnBuilder enterStructGroupId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "struct_group_id", this); } public IntColumnBuilder enterPDBModelNum() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "PDB_model_num", this); } public StrColumnBuilder enterAuthAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_asym_id", this); } public StrColumnBuilder enterAuthCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_comp_id", this); } public StrColumnBuilder enterAuthSeqId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_seq_id", this); } public StrColumnBuilder enterPDBInsCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "PDB_ins_code", this); } public StrColumnBuilder enterLabelAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label_asym_id", this); } public StrColumnBuilder enterLabelCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label_comp_id", this); } public IntColumnBuilder enterLabelSeqId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "label_seq_id", this); } public StrColumnBuilder enterLabelAltId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label_alt_id", this); } } public static class PdbxStructGroupComponentRangeBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_struct_group_component_range"; public PdbxStructGroupComponentRangeBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterOrdinal() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "ordinal", this); } public StrColumnBuilder enterStructGroupId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "struct_group_id", this); } public IntColumnBuilder enterPDBModelNum() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "PDB_model_num", this); } public StrColumnBuilder enterBegAuthAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "beg_auth_asym_id", this); } public StrColumnBuilder enterBegAuthCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "beg_auth_comp_id", this); } public StrColumnBuilder enterBegAuthSeqId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "beg_auth_seq_id", this); } public StrColumnBuilder enterBegPDBInsCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "beg_PDB_ins_code", this); } public StrColumnBuilder enterBegLabelAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "beg_label_asym_id", this); } public StrColumnBuilder enterBegLabelCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "beg_label_comp_id", this); } public IntColumnBuilder enterBegLabelSeqId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "beg_label_seq_id", this); } public StrColumnBuilder enterBegLabelAltId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "beg_label_alt_id", this); } public StrColumnBuilder enterEndAuthAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "end_auth_asym_id", this); } public StrColumnBuilder enterEndAuthCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "end_auth_comp_id", this); } public StrColumnBuilder enterEndAuthSeqId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "end_auth_seq_id", this); } public StrColumnBuilder enterEndPDBInsCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "end_PDB_ins_code", this); } public StrColumnBuilder enterEndLabelAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "end_label_asym_id", this); } public StrColumnBuilder enterEndLabelCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "end_label_comp_id", this); } public IntColumnBuilder enterEndLabelSeqId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "end_label_seq_id", this); } public StrColumnBuilder enterEndLabelAltId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "end_label_alt_id", this); } } public static class PdbxPrdAuditBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_prd_audit"; public PdbxPrdAuditBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterPrdId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "prd_id", this); } public StrColumnBuilder enterDate() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "date", this); } public StrColumnBuilder enterAnnotator() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "annotator", this); } public StrColumnBuilder enterProcessingSite() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "processing_site", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } public StrColumnBuilder enterActionType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "action_type", this); } } public static class PdbxFamilyPrdAuditBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_family_prd_audit"; public PdbxFamilyPrdAuditBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterFamilyPrdId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "family_prd_id", this); } public StrColumnBuilder enterDate() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "date", this); } public StrColumnBuilder enterAnnotator() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "annotator", this); } public StrColumnBuilder enterProcessingSite() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "processing_site", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } public StrColumnBuilder enterActionType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "action_type", this); } } public static class PdbxMoleculeBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_molecule"; public PdbxMoleculeBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterPrdId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "prd_id", this); } public IntColumnBuilder enterInstanceId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "instance_id", this); } public StrColumnBuilder enterAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "asym_id", this); } public StrColumnBuilder enterLinkedEntityId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "linked_entity_id", this); } } public static class PdbxMoleculeFeaturesBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_molecule_features"; public PdbxMoleculeFeaturesBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterPrdId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "prd_id", this); } public StrColumnBuilder enterClazz() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "class", this); } public StrColumnBuilder enterType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "type", this); } public StrColumnBuilder enterName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "name", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } } public static class PdbxFamilyGroupIndexBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_family_group_index"; public PdbxFamilyGroupIndexBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterFamilyPrdId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "family_prd_id", this); } } public static class PdbxDistantSolventAtomsBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_distant_solvent_atoms"; public PdbxDistantSolventAtomsBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public IntColumnBuilder enterPDBModelNum() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "PDB_model_num", this); } public StrColumnBuilder enterAuthAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_asym_id", this); } public StrColumnBuilder enterAuthAtomId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_atom_id", this); } public StrColumnBuilder enterAuthCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_comp_id", this); } public StrColumnBuilder enterAuthSeqId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_seq_id", this); } public StrColumnBuilder enterPDBInsCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "PDB_ins_code", this); } public StrColumnBuilder enterLabelAltId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label_alt_id", this); } public StrColumnBuilder enterLabelAtomId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label_atom_id", this); } public StrColumnBuilder enterLabelAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label_asym_id", this); } public StrColumnBuilder enterLabelCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label_comp_id", this); } public IntColumnBuilder enterLabelSeqId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "label_seq_id", this); } public FloatColumnBuilder enterNeighborMacromoleculeDistance() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "neighbor_macromolecule_distance", this); } public FloatColumnBuilder enterNeighborLigandDistance() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "neighbor_ligand_distance", this); } } public static class PdbxStructSpecialSymmetryBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_struct_special_symmetry"; public PdbxStructSpecialSymmetryBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public IntColumnBuilder enterPDBModelNum() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "PDB_model_num", this); } public StrColumnBuilder enterAuthAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_asym_id", this); } public StrColumnBuilder enterAuthCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_comp_id", this); } public StrColumnBuilder enterAuthSeqId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_seq_id", this); } public StrColumnBuilder enterPDBInsCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "PDB_ins_code", this); } public StrColumnBuilder enterLabelAltId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label_alt_id", this); } public StrColumnBuilder enterLabelAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label_asym_id", this); } public StrColumnBuilder enterLabelCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label_comp_id", this); } public IntColumnBuilder enterLabelSeqId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "label_seq_id", this); } } public static class PdbxReferencePublicationListBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_reference_publication_list"; public PdbxReferencePublicationListBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterPublicationAbbrev() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "publication_abbrev", this); } public StrColumnBuilder enterASTMCodeType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "ASTM_code_type", this); } public StrColumnBuilder enterASTMCodeValue() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "ASTM_code_value", this); } public StrColumnBuilder enterISSNCodeType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "ISSN_code_type", this); } public StrColumnBuilder enterISSNCodeValue() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "ISSN_code_value", this); } public StrColumnBuilder enterCountry() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "country", this); } public StrColumnBuilder enterStartYear() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "start_year", this); } public StrColumnBuilder enterEndYear() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "end_year", this); } } public static class PdbxNmrAssignedChemShiftListBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_nmr_assigned_chem_shift_list"; public PdbxNmrAssignedChemShiftListBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public FloatColumnBuilder enterChemShift13CErr() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "chem_shift_13C_err", this); } public FloatColumnBuilder enterChemShift15NErr() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "chem_shift_15N_err", this); } public FloatColumnBuilder enterChemShift19FErr() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "chem_shift_19F_err", this); } public FloatColumnBuilder enterChemShift1HErr() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "chem_shift_1H_err", this); } public FloatColumnBuilder enterChemShift2HErr() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "chem_shift_2H_err", this); } public FloatColumnBuilder enterChemShift31PErr() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "chem_shift_31P_err", this); } public IntColumnBuilder enterChemShiftReferenceId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "chem_shift_reference_id", this); } public IntColumnBuilder enterConditionsId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "conditions_id", this); } public StrColumnBuilder enterDataFileName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "data_file_name", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } public StrColumnBuilder enterEntryId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entry_id", this); } public StrColumnBuilder enterErrorDerivationMethod() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "error_derivation_method", this); } public IntColumnBuilder enterId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterLabel() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label", this); } public StrColumnBuilder enterConditionsLabel() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "conditions_label", this); } } public static class PdbxNmrChemShiftExperimentBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_nmr_chem_shift_experiment"; public PdbxNmrChemShiftExperimentBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterAssignedChemShiftListId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "assigned_chem_shift_list_id", this); } public StrColumnBuilder enterEntryId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entry_id", this); } public IntColumnBuilder enterExperimentId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "experiment_id", this); } public StrColumnBuilder enterExperimentName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "experiment_name", this); } public StrColumnBuilder enterSampleState() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "sample_state", this); } public IntColumnBuilder enterSolutionId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "solution_id", this); } } public static class PdbxNmrChemShiftRefBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_nmr_chem_shift_ref"; public PdbxNmrChemShiftRefBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterAtomGroup() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_group", this); } public IntColumnBuilder enterAtomIsotopeNumber() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "atom_isotope_number", this); } public StrColumnBuilder enterAtomType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_type", this); } public IntColumnBuilder enterChemShiftReferenceId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "chem_shift_reference_id", this); } public StrColumnBuilder enterChemShiftUnits() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "chem_shift_units", this); } public FloatColumnBuilder enterChemShiftVal() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "chem_shift_val", this); } public FloatColumnBuilder enterCorrectionVal() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "correction_val", this); } public StrColumnBuilder enterEntryId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entry_id", this); } public StrColumnBuilder enterExternalRefAxis() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "external_ref_axis", this); } public StrColumnBuilder enterExternalRefLoc() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "external_ref_loc", this); } public StrColumnBuilder enterExternalRefSampleGeometry() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "external_ref_sample_geometry", this); } public FloatColumnBuilder enterIndirectShiftRatio() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "indirect_shift_ratio", this); } public StrColumnBuilder enterMolCommonName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "mol_common_name", this); } public StrColumnBuilder enterRank() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "rank", this); } public StrColumnBuilder enterRefCorrectionType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "ref_correction_type", this); } public StrColumnBuilder enterRefMethod() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "ref_method", this); } public StrColumnBuilder enterRefType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "ref_type", this); } public StrColumnBuilder enterSolvent() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "solvent", this); } } public static class PdbxNmrChemShiftReferenceBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_nmr_chem_shift_reference"; public PdbxNmrChemShiftReferenceBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterCarbonShiftsFlag() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "carbon_shifts_flag", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } public StrColumnBuilder enterEntryId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entry_id", this); } public IntColumnBuilder enterId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterLabel() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label", this); } public StrColumnBuilder enterNitrogenShiftsFlag() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "nitrogen_shifts_flag", this); } public StrColumnBuilder enterOtherShiftsFlag() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "other_shifts_flag", this); } public StrColumnBuilder enterPhosphorusShiftsFlag() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "phosphorus_shifts_flag", this); } public StrColumnBuilder enterProtonShiftsFlag() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "proton_shifts_flag", this); } } public static class PdbxNmrChemShiftSoftwareBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_nmr_chem_shift_software"; public PdbxNmrChemShiftSoftwareBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterAssignedChemShiftListId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "assigned_chem_shift_list_id", this); } public StrColumnBuilder enterEntryId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entry_id", this); } public IntColumnBuilder enterSoftwareId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "software_id", this); } public StrColumnBuilder enterSoftwareLabel() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "software_label", this); } } public static class PdbxNmrConstraintFileBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_nmr_constraint_file"; public PdbxNmrConstraintFileBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterConstraintFilename() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "constraint_filename", this); } public IntColumnBuilder enterConstraintNumber() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "constraint_number", this); } public StrColumnBuilder enterConstraintSubtype() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "constraint_subtype", this); } public StrColumnBuilder enterConstraintType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "constraint_type", this); } public StrColumnBuilder enterEntryId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entry_id", this); } public IntColumnBuilder enterId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterSoftwareName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "software_name", this); } public IntColumnBuilder enterSoftwareOrdinal() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "software_ordinal", this); } } public static class PdbxNmrSoftwareTaskBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_nmr_software_task"; public PdbxNmrSoftwareTaskBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterEntryId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entry_id", this); } public IntColumnBuilder enterSoftwareOrdinal() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "software_ordinal", this); } public StrColumnBuilder enterTask() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "task", this); } } public static class PdbxNmrSpectralDimBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_nmr_spectral_dim"; public PdbxNmrSpectralDimBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterAtomType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_type", this); } public IntColumnBuilder enterAtomIsotopeNumber() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "atom_isotope_number", this); } public StrColumnBuilder enterSpectralRegion() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "spectral_region", this); } public IntColumnBuilder enterMagnetizationLinkageId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "magnetization_linkage_id", this); } public FloatColumnBuilder enterSweepWidth() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "sweep_width", this); } public StrColumnBuilder enterEncodingCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "encoding_code", this); } public IntColumnBuilder enterEncodedSourceDimensionId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "encoded_source_dimension_id", this); } public StrColumnBuilder enterEntryId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entry_id", this); } public IntColumnBuilder enterSpectralPeakListId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "spectral_peak_list_id", this); } public StrColumnBuilder enterSweepWidthUnits() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "sweep_width_units", this); } public FloatColumnBuilder enterCenterFrequencyOffset() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "center_frequency_offset", this); } public StrColumnBuilder enterUnderSamplingType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "under_sampling_type", this); } } public static class PdbxNmrSpectralPeakListBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_nmr_spectral_peak_list"; public PdbxNmrSpectralPeakListBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterEntryId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entry_id", this); } public IntColumnBuilder enterId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterDataFileName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "data_file_name", this); } public IntColumnBuilder enterSolutionId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "solution_id", this); } public IntColumnBuilder enterConditionsId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "conditions_id", this); } public IntColumnBuilder enterExperimentId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "experiment_id", this); } public IntColumnBuilder enterNumberOfSpectralDimensions() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "number_of_spectral_dimensions", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } public StrColumnBuilder enterTextDataFormat() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "text_data_format", this); } public StrColumnBuilder enterLabel() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label", this); } public StrColumnBuilder enterConditionsLabel() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "conditions_label", this); } } public static class PdbxNmrSpectralPeakSoftwareBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_nmr_spectral_peak_software"; public PdbxNmrSpectralPeakSoftwareBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterSoftwareId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "software_id", this); } public StrColumnBuilder enterEntryId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entry_id", this); } public IntColumnBuilder enterSpectralPeakListId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "spectral_peak_list_id", this); } } public static class PdbxNmrSystematicChemShiftOffsetBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_nmr_systematic_chem_shift_offset"; public PdbxNmrSystematicChemShiftOffsetBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "type", this); } public StrColumnBuilder enterAtomType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_type", this); } public IntColumnBuilder enterAtomIsotopeNumber() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "atom_isotope_number", this); } public FloatColumnBuilder enterVal() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "val", this); } public FloatColumnBuilder enterValErr() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "val_err", this); } public StrColumnBuilder enterEntryId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entry_id", this); } public IntColumnBuilder enterAssignedChemShiftListId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "assigned_chem_shift_list_id", this); } public IntColumnBuilder enterOrdinal() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "ordinal", this); } } public static class PdbxNmrUploadBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_nmr_upload"; public PdbxNmrUploadBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterDataFileId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "data_file_id", this); } public StrColumnBuilder enterDataFileName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "data_file_name", this); } public StrColumnBuilder enterDataFileCategory() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "data_file_category", this); } public StrColumnBuilder enterDataFileSyntax() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "data_file_syntax", this); } public StrColumnBuilder enterEntryId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entry_id", this); } } public static class PdbxChemCompSubcomponentStructConnBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_chem_comp_subcomponent_struct_conn"; public PdbxChemCompSubcomponentStructConnBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "type", this); } public IntColumnBuilder enterEntityId1() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "entity_id_1", this); } public IntColumnBuilder enterEntityId2() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "entity_id_2", this); } public StrColumnBuilder enterAtomId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_id_1", this); } public StrColumnBuilder enterAtomId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_id_2", this); } public StrColumnBuilder enterCompId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "comp_id_1", this); } public StrColumnBuilder enterCompId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "comp_id_2", this); } public IntColumnBuilder enterSeqId1() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "seq_id_1", this); } public IntColumnBuilder enterSeqId2() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "seq_id_2", this); } } public static class PdbxChemCompSubcomponentEntityListBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_chem_comp_subcomponent_entity_list"; public PdbxChemCompSubcomponentEntityListBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterParentCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "parent_comp_id", this); } public StrColumnBuilder enterType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "type", this); } public StrColumnBuilder enterClazz() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "class", this); } } public static class EntitySrcNatBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "entity_src_nat"; public EntitySrcNatBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterCommonName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "common_name", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } public StrColumnBuilder enterEntityId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entity_id", this); } public StrColumnBuilder enterGenus() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "genus", this); } public StrColumnBuilder enterSpecies() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "species", this); } public StrColumnBuilder enterStrain() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "strain", this); } public StrColumnBuilder enterTissue() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "tissue", this); } public StrColumnBuilder enterTissueFraction() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "tissue_fraction", this); } public StrColumnBuilder enterPdbxOrganismScientific() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_organism_scientific", this); } public StrColumnBuilder enterPdbxSecretion() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_secretion", this); } public StrColumnBuilder enterPdbxFragment() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_fragment", this); } public StrColumnBuilder enterPdbxVariant() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_variant", this); } public StrColumnBuilder enterPdbxCellLine() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_cell_line", this); } public StrColumnBuilder enterPdbxAtcc() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_atcc", this); } public StrColumnBuilder enterPdbxCellularLocation() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_cellular_location", this); } public StrColumnBuilder enterPdbxOrgan() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_organ", this); } public StrColumnBuilder enterPdbxOrganelle() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_organelle", this); } public StrColumnBuilder enterPdbxCell() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_cell", this); } public StrColumnBuilder enterPdbxPlasmidName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_plasmid_name", this); } public StrColumnBuilder enterPdbxPlasmidDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_plasmid_details", this); } public StrColumnBuilder enterPdbxNcbiTaxonomyId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_ncbi_taxonomy_id", this); } public IntColumnBuilder enterPdbxSrcId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_src_id", this); } public StrColumnBuilder enterPdbxAltSourceFlag() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_alt_source_flag", this); } public IntColumnBuilder enterPdbxBegSeqNum() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_beg_seq_num", this); } public IntColumnBuilder enterPdbxEndSeqNum() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_end_seq_num", this); } public StrColumnBuilder enterPdbxCultureCollection() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_culture_collection", this); } } public static class EntitySrcGenBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "entity_src_gen"; public EntitySrcGenBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterEntityId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entity_id", this); } public StrColumnBuilder enterGeneSrcCommonName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "gene_src_common_name", this); } public StrColumnBuilder enterGeneSrcDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "gene_src_details", this); } public StrColumnBuilder enterGeneSrcGenus() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "gene_src_genus", this); } public StrColumnBuilder enterGeneSrcSpecies() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "gene_src_species", this); } public StrColumnBuilder enterGeneSrcStrain() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "gene_src_strain", this); } public StrColumnBuilder enterGeneSrcTissue() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "gene_src_tissue", this); } public StrColumnBuilder enterGeneSrcTissueFraction() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "gene_src_tissue_fraction", this); } public StrColumnBuilder enterHostOrgGenus() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "host_org_genus", this); } public StrColumnBuilder enterHostOrgSpecies() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "host_org_species", this); } public StrColumnBuilder enterPdbxGeneSrcFragment() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_gene_src_fragment", this); } public StrColumnBuilder enterPdbxGeneSrcGene() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_gene_src_gene", this); } public StrColumnBuilder enterPdbxGeneSrcScientificName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_gene_src_scientific_name", this); } public StrColumnBuilder enterPdbxGeneSrcVariant() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_gene_src_variant", this); } public StrColumnBuilder enterPdbxGeneSrcCellLine() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_gene_src_cell_line", this); } public StrColumnBuilder enterPdbxGeneSrcAtcc() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_gene_src_atcc", this); } public StrColumnBuilder enterPdbxGeneSrcOrgan() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_gene_src_organ", this); } public StrColumnBuilder enterPdbxGeneSrcOrganelle() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_gene_src_organelle", this); } public StrColumnBuilder enterPdbxGeneSrcPlasmid() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_gene_src_plasmid", this); } public StrColumnBuilder enterPdbxGeneSrcPlasmidName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_gene_src_plasmid_name", this); } public StrColumnBuilder enterPdbxGeneSrcCell() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_gene_src_cell", this); } public StrColumnBuilder enterPdbxGeneSrcCellularLocation() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_gene_src_cellular_location", this); } public StrColumnBuilder enterPdbxHostOrgGene() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_host_org_gene", this); } public StrColumnBuilder enterPdbxHostOrgOrgan() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_host_org_organ", this); } public StrColumnBuilder enterPdbxHostOrgOrganelle() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_host_org_organelle", this); } public StrColumnBuilder enterPdbxHostOrgCellularLocation() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_host_org_cellular_location", this); } public StrColumnBuilder enterPdbxHostOrgStrain() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_host_org_strain", this); } public StrColumnBuilder enterPdbxHostOrgTissueFraction() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_host_org_tissue_fraction", this); } public StrColumnBuilder enterPdbxDescription() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_description", this); } public StrColumnBuilder enterHostOrgCommonName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "host_org_common_name", this); } public StrColumnBuilder enterHostOrgDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "host_org_details", this); } public StrColumnBuilder enterHostOrgStrain() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "host_org_strain", this); } public StrColumnBuilder enterPlasmidDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "plasmid_details", this); } public StrColumnBuilder enterPlasmidName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "plasmid_name", this); } public StrColumnBuilder enterPdbxHostOrgVariant() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_host_org_variant", this); } public StrColumnBuilder enterPdbxHostOrgCellLine() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_host_org_cell_line", this); } public StrColumnBuilder enterPdbxHostOrgAtcc() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_host_org_atcc", this); } public StrColumnBuilder enterPdbxHostOrgCultureCollection() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_host_org_culture_collection", this); } public StrColumnBuilder enterPdbxHostOrgCell() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_host_org_cell", this); } public StrColumnBuilder enterPdbxHostOrgScientificName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_host_org_scientific_name", this); } public StrColumnBuilder enterPdbxHostOrgTissue() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_host_org_tissue", this); } public StrColumnBuilder enterPdbxHostOrgVector() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_host_org_vector", this); } public StrColumnBuilder enterPdbxHostOrgVectorType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_host_org_vector_type", this); } public StrColumnBuilder enterExpressionSystemId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "expression_system_id", this); } public StrColumnBuilder enterGeneSrcDevStage() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "gene_src_dev_stage", this); } public StrColumnBuilder enterStartConstructId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "start_construct_id", this); } public StrColumnBuilder enterPdbxGeneSrcNcbiTaxonomyId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_gene_src_ncbi_taxonomy_id", this); } public StrColumnBuilder enterPdbxHostOrgNcbiTaxonomyId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_host_org_ncbi_taxonomy_id", this); } public IntColumnBuilder enterPdbxSrcId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_src_id", this); } public StrColumnBuilder enterPdbxAltSourceFlag() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_alt_source_flag", this); } public StrColumnBuilder enterPdbxSeqType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_seq_type", this); } public IntColumnBuilder enterPdbxBegSeqNum() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_beg_seq_num", this); } public IntColumnBuilder enterPdbxEndSeqNum() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_end_seq_num", this); } public StrColumnBuilder enterPdbxGeneSrcCultureCollection() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_gene_src_culture_collection", this); } } public static class PdbxEntitySrcSynBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_entity_src_syn"; public PdbxEntitySrcSynBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } public StrColumnBuilder enterOrganismScientific() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "organism_scientific", this); } public StrColumnBuilder enterOrganismCommonName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "organism_common_name", this); } public StrColumnBuilder enterStrain() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "strain", this); } public StrColumnBuilder enterNcbiTaxonomyId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "ncbi_taxonomy_id", this); } public StrColumnBuilder enterEntityId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entity_id", this); } public IntColumnBuilder enterPdbxSrcId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_src_id", this); } public StrColumnBuilder enterPdbxAltSourceFlag() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_alt_source_flag", this); } public IntColumnBuilder enterPdbxBegSeqNum() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_beg_seq_num", this); } public IntColumnBuilder enterPdbxEndSeqNum() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_end_seq_num", this); } } public static class PdbxEntityPolyCompLinkListBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_entity_poly_comp_link_list"; public PdbxEntityPolyCompLinkListBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterLinkId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "link_id", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } public StrColumnBuilder enterEntityId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entity_id", this); } public IntColumnBuilder enterEntityCompNum1() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "entity_comp_num_1", this); } public IntColumnBuilder enterEntityCompNum2() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "entity_comp_num_2", this); } public StrColumnBuilder enterCompId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "comp_id_1", this); } public StrColumnBuilder enterCompId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "comp_id_2", this); } public StrColumnBuilder enterAtomId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_id_1", this); } public StrColumnBuilder enterLeavingAtomId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "leaving_atom_id_1", this); } public StrColumnBuilder enterAtomStereoConfig1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_stereo_config_1", this); } public StrColumnBuilder enterAtomId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_id_2", this); } public StrColumnBuilder enterLeavingAtomId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "leaving_atom_id_2", this); } public StrColumnBuilder enterAtomStereoConfig2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_stereo_config_2", this); } public StrColumnBuilder enterValueOrder() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "value_order", this); } } public static class PdbxLinkedEntityBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_linked_entity"; public PdbxLinkedEntityBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterLinkedEntityId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "linked_entity_id", this); } public StrColumnBuilder enterType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "type", this); } public StrColumnBuilder enterClazz() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "class", this); } public StrColumnBuilder enterName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "name", this); } public StrColumnBuilder enterDescription() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "description", this); } public StrColumnBuilder enterPrdId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "prd_id", this); } } public static class PdbxLinkedEntityInstanceListBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_linked_entity_instance_list"; public PdbxLinkedEntityInstanceListBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterLinkedEntityId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "linked_entity_id", this); } public IntColumnBuilder enterInstanceId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "instance_id", this); } public StrColumnBuilder enterAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "asym_id", this); } } public static class PdbxLinkedEntityListBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_linked_entity_list"; public PdbxLinkedEntityListBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterLinkedEntityId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "linked_entity_id", this); } public StrColumnBuilder enterEntityId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entity_id", this); } public IntColumnBuilder enterComponentId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "component_id", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } } public static class PdbxLinkedEntityLinkListBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_linked_entity_link_list"; public PdbxLinkedEntityLinkListBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterLinkId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "link_id", this); } public StrColumnBuilder enterLinkedEntityId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "linked_entity_id", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } public StrColumnBuilder enterEntityId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entity_id_1", this); } public StrColumnBuilder enterEntityId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entity_id_2", this); } public IntColumnBuilder enterEntitySeqNum1() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "entity_seq_num_1", this); } public IntColumnBuilder enterEntitySeqNum2() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "entity_seq_num_2", this); } public StrColumnBuilder enterCompId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "comp_id_1", this); } public StrColumnBuilder enterCompId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "comp_id_2", this); } public StrColumnBuilder enterAtomId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_id_1", this); } public StrColumnBuilder enterAtomId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_id_2", this); } public StrColumnBuilder enterValueOrder() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "value_order", this); } public IntColumnBuilder enterComponent1() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "component_1", this); } public IntColumnBuilder enterComponent2() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "component_2", this); } public StrColumnBuilder enterLinkClass() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "link_class", this); } } public static class PdbxEntityBranchDescriptorBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_entity_branch_descriptor"; public PdbxEntityBranchDescriptorBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterEntityId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entity_id", this); } public StrColumnBuilder enterDescriptor() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "descriptor", this); } public StrColumnBuilder enterType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "type", this); } public StrColumnBuilder enterProgram() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "program", this); } public StrColumnBuilder enterProgramVersion() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "program_version", this); } public IntColumnBuilder enterOrdinal() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "ordinal", this); } } public static class PdbxReferenceLinkedEntityBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_reference_linked_entity"; public PdbxReferenceLinkedEntityBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterClazz() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "class", this); } public StrColumnBuilder enterName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "name", this); } public StrColumnBuilder enterTaxonomyId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "taxonomy_id", this); } public StrColumnBuilder enterTaxonomyClass() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "taxonomy_class", this); } public StrColumnBuilder enterLinkToEntityType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "link_to_entity_type", this); } public StrColumnBuilder enterLinkToCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "link_to_comp_id", this); } public StrColumnBuilder enterLinkFromEntityType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "link_from_entity_type", this); } } public static class PdbxReferenceLinkedEntityCompListBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_reference_linked_entity_comp_list"; public PdbxReferenceLinkedEntityCompListBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterLinkedEntityId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "linked_entity_id", this); } public IntColumnBuilder enterListId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "list_id", this); } public StrColumnBuilder enterName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "name", this); } public StrColumnBuilder enterCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "comp_id", this); } } public static class PdbxReferenceLinkedEntityCompLinkBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_reference_linked_entity_comp_link"; public PdbxReferenceLinkedEntityCompLinkBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterLinkedEntityId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "linked_entity_id", this); } public IntColumnBuilder enterLinkId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "link_id", this); } public IntColumnBuilder enterListId1() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "list_id_1", this); } public IntColumnBuilder enterListId2() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "list_id_2", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } public StrColumnBuilder enterCompId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "comp_id_1", this); } public StrColumnBuilder enterCompId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "comp_id_2", this); } public StrColumnBuilder enterAtomId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_id_1", this); } public StrColumnBuilder enterAtomId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_id_2", this); } public StrColumnBuilder enterLeavingAtomId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "leaving_atom_id_1", this); } public StrColumnBuilder enterAtomStereoConfig1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_stereo_config_1", this); } public StrColumnBuilder enterLeavingAtomId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "leaving_atom_id_2", this); } public StrColumnBuilder enterAtomStereoConfig2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_stereo_config_2", this); } public StrColumnBuilder enterValueOrder() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "value_order", this); } } public static class PdbxReferenceLinkedEntityLinkBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_reference_linked_entity_link"; public PdbxReferenceLinkedEntityLinkBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterLinkedEntityId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "linked_entity_id", this); } public IntColumnBuilder enterLinkId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "link_id", this); } public IntColumnBuilder enterFromListId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "from_list_id", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } public StrColumnBuilder enterToCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "to_comp_id", this); } public StrColumnBuilder enterFromCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "from_comp_id", this); } public StrColumnBuilder enterToAtomId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "to_atom_id", this); } public StrColumnBuilder enterFromAtomId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "from_atom_id", this); } public StrColumnBuilder enterFromLeavingAtomId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "from_leaving_atom_id", this); } public StrColumnBuilder enterFromAtomStereoConfig() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "from_atom_stereo_config", this); } public StrColumnBuilder enterValueOrder() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "value_order", this); } } public static class PdbxRelatedExpDataSetBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_related_exp_data_set"; public PdbxRelatedExpDataSetBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterOrdinal() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "ordinal", this); } public StrColumnBuilder enterDataReference() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "data_reference", this); } public StrColumnBuilder enterMetadataReference() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "metadata_reference", this); } public StrColumnBuilder enterDataSetType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "data_set_type", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } } public static class PdbxDatabaseStatusHistoryBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_database_status_history"; public PdbxDatabaseStatusHistoryBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterEntryId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entry_id", this); } public StrColumnBuilder enterOrdinal() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "ordinal", this); } public StrColumnBuilder enterDateBegin() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "date_begin", this); } public StrColumnBuilder enterDateEnd() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "date_end", this); } public StrColumnBuilder enterStatusCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "status_code", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } } public static class EmAssemblyBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "em_assembly"; public EmAssemblyBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterEntryId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entry_id", this); } public StrColumnBuilder enterName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "name", this); } public StrColumnBuilder enterAggregationState() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "aggregation_state", this); } public StrColumnBuilder enterComposition() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "composition", this); } public IntColumnBuilder enterNumComponents() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "num_components", this); } public FloatColumnBuilder enterMolWtExp() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "mol_wt_exp", this); } public FloatColumnBuilder enterMolWtTheo() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "mol_wt_theo", this); } public StrColumnBuilder enterMolWtMethod() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "mol_wt_method", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } } public static class EmEntityAssemblyBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "em_entity_assembly"; public EmEntityAssemblyBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterAssemblyId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "assembly_id", this); } public IntColumnBuilder enterParentId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "parent_id", this); } public StrColumnBuilder enterSource() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "source", this); } public StrColumnBuilder enterType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "type", this); } public StrColumnBuilder enterName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "name", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } public StrColumnBuilder enterGoId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "go_id", this); } public StrColumnBuilder enterIprId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "ipr_id", this); } public StrColumnBuilder enterSynonym() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "synonym", this); } public IntColumnBuilder enterNumberOfCopies() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "number_of_copies", this); } public StrColumnBuilder enterOligomericDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "oligomeric_details", this); } public StrColumnBuilder enterEntityIdList() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entity_id_list", this); } public StrColumnBuilder enterEbiOrganismScientific() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "ebi_organism_scientific", this); } public StrColumnBuilder enterEbiOrganismCommon() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "ebi_organism_common", this); } public StrColumnBuilder enterEbiStrain() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "ebi_strain", this); } public StrColumnBuilder enterEbiTissue() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "ebi_tissue", this); } public StrColumnBuilder enterEbiCell() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "ebi_cell", this); } public StrColumnBuilder enterEbiOrganelle() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "ebi_organelle", this); } public StrColumnBuilder enterEbiCellularLocation() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "ebi_cellular_location", this); } public StrColumnBuilder enterEbiEngineered() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "ebi_engineered", this); } public StrColumnBuilder enterEbiExpressionSystem() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "ebi_expression_system", this); } public StrColumnBuilder enterEbiExpressionSystemPlasmid() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "ebi_expression_system_plasmid", this); } public StrColumnBuilder enterMutantFlag() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "mutant_flag", this); } public StrColumnBuilder enterChimera() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "chimera", this); } } public static class EmVirusEntityBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "em_virus_entity"; public EmVirusEntityBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterVirusHostCategory() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "virus_host_category", this); } public StrColumnBuilder enterVirusHostSpecies() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "virus_host_species", this); } public StrColumnBuilder enterVirusHostGrowthCell() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "virus_host_growth_cell", this); } public StrColumnBuilder enterVirusType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "virus_type", this); } public StrColumnBuilder enterVirusIsolate() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "virus_isolate", this); } public StrColumnBuilder enterIctvdbId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "ictvdb_id", this); } public StrColumnBuilder enterEntityAssemblyId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entity_assembly_id", this); } public StrColumnBuilder enterEnveloped() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "enveloped", this); } public StrColumnBuilder enterEmpty() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "empty", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } } public static class EmSamplePreparationBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "em_sample_preparation"; public EmSamplePreparationBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterEntryId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entry_id", this); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public FloatColumnBuilder enterPh() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "ph", this); } public StrColumnBuilder enterBufferId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "buffer_id", this); } public FloatColumnBuilder enterSampleConcentration() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "sample_concentration", this); } public StrColumnBuilder enter_2dCrystalGrowId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "2d_crystal_grow_id", this); } public StrColumnBuilder enterSupportId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "support_id", this); } public StrColumnBuilder enterEntityAssemblyId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entity_assembly_id", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } } public static class EmSampleSupportBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "em_sample_support"; public EmSampleSupportBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterFilmMaterial() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "film_material", this); } public StrColumnBuilder enterMethod() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "method", this); } public StrColumnBuilder enterGridMaterial() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "grid_material", this); } public IntColumnBuilder enterGridMeshSize() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "grid_mesh_size", this); } public StrColumnBuilder enterGridType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "grid_type", this); } public StrColumnBuilder enterPretreatment() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pretreatment", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } public StrColumnBuilder enterSpecimenId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "specimen_id", this); } public StrColumnBuilder enterCitationId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "citation_id", this); } } public static class EmBufferBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "em_buffer"; public EmBufferBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterSpecimenId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "specimen_id", this); } public StrColumnBuilder enterName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "name", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } public FloatColumnBuilder enterPH() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pH", this); } } public static class EmVitrificationBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "em_vitrification"; public EmVitrificationBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterEntryId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entry_id", this); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterSamplePreparationId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "sample_preparation_id", this); } public StrColumnBuilder enterSpecimenId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "specimen_id", this); } public StrColumnBuilder enterCryogenName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "cryogen_name", this); } public FloatColumnBuilder enterHumidity() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "humidity", this); } public FloatColumnBuilder enterTemp() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "temp", this); } public FloatColumnBuilder enterChamberTemperature() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "chamber_temperature", this); } public StrColumnBuilder enterInstrument() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "instrument", this); } public StrColumnBuilder enterMethod() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "method", this); } public StrColumnBuilder enterTimeResolvedState() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "time_resolved_state", this); } public StrColumnBuilder enterCitationId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "citation_id", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } } public static class EmImagingBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "em_imaging"; public EmImagingBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterEntryId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entry_id", this); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterAstigmatism() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "astigmatism", this); } public StrColumnBuilder enterElectronBeamTiltParams() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "electron_beam_tilt_params", this); } public FloatColumnBuilder enterResidualTilt() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "residual_tilt", this); } public StrColumnBuilder enterSampleSupportId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "sample_support_id", this); } public StrColumnBuilder enterDetectorId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "detector_id", this); } public StrColumnBuilder enterScansId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "scans_id", this); } public StrColumnBuilder enterMicroscopeId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "microscope_id", this); } public StrColumnBuilder enterMicroscopeModel() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "microscope_model", this); } public StrColumnBuilder enterSpecimenHolderType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "specimen_holder_type", this); } public StrColumnBuilder enterSpecimenHolderModel() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "specimen_holder_model", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } public StrColumnBuilder enterDate() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "date", this); } public IntColumnBuilder enterAcceleratingVoltage() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "accelerating_voltage", this); } public StrColumnBuilder enterIlluminationMode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "illumination_mode", this); } public StrColumnBuilder enterMode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "mode", this); } public FloatColumnBuilder enterNominalCs() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "nominal_cs", this); } public FloatColumnBuilder enterNominalDefocusMin() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "nominal_defocus_min", this); } public FloatColumnBuilder enterNominalDefocusMax() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "nominal_defocus_max", this); } public FloatColumnBuilder enterCalibratedDefocusMin() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "calibrated_defocus_min", this); } public FloatColumnBuilder enterCalibratedDefocusMax() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "calibrated_defocus_max", this); } public FloatColumnBuilder enterTiltAngleMin() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "tilt_angle_min", this); } public FloatColumnBuilder enterTiltAngleMax() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "tilt_angle_max", this); } public IntColumnBuilder enterNominalMagnification() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "nominal_magnification", this); } public IntColumnBuilder enterCalibratedMagnification() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "calibrated_magnification", this); } public StrColumnBuilder enterElectronSource() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "electron_source", this); } public FloatColumnBuilder enterElectronDose() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "electron_dose", this); } public StrColumnBuilder enterEnergyFilter() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "energy_filter", this); } public StrColumnBuilder enterEnergyWindow() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "energy_window", this); } public StrColumnBuilder enterCitationId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "citation_id", this); } public FloatColumnBuilder enterTemperature() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "temperature", this); } public FloatColumnBuilder enterDetectorDistance() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "detector_distance", this); } public FloatColumnBuilder enterRecordingTemperatureMinimum() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "recording_temperature_minimum", this); } public FloatColumnBuilder enterRecordingTemperatureMaximum() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "recording_temperature_maximum", this); } public StrColumnBuilder enterAlignmentProcedure() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "alignment_procedure", this); } public FloatColumnBuilder enterC2ApertureDiameter() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "c2_aperture_diameter", this); } public StrColumnBuilder enterSpecimenId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "specimen_id", this); } public StrColumnBuilder enterCryogen() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "cryogen", this); } public FloatColumnBuilder enterObjectiveAperture() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "objective_aperture", this); } public StrColumnBuilder enterMicroscopeSerialNumber() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "microscope_serial_number", this); } public StrColumnBuilder enterMicroscopeVersion() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "microscope_version", this); } } public static class EmDetectorBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "em_detector"; public EmDetectorBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterEntryId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entry_id", this); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } public StrColumnBuilder enterType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "type", this); } public FloatColumnBuilder enterDetectiveQuantumEfficiency() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "detective_quantum_efficiency", this); } public StrColumnBuilder enterMode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "mode", this); } } public static class EmImageScansBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "em_image_scans"; public EmImageScansBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterEntryId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entry_id", this); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public IntColumnBuilder enterNumberDigitalImages() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "number_digital_images", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } public StrColumnBuilder enterScannerModel() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "scanner_model", this); } public FloatColumnBuilder enterSamplingSize() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "sampling_size", this); } public FloatColumnBuilder enterOdRange() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "od_range", this); } public IntColumnBuilder enterQuantBitSize() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "quant_bit_size", this); } public StrColumnBuilder enterCitationId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "citation_id", this); } public IntColumnBuilder enterDimensionHeight() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "dimension_height", this); } public IntColumnBuilder enterDimensionWidth() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "dimension_width", this); } public IntColumnBuilder enterFramesPerImage() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "frames_per_image", this); } public StrColumnBuilder enterImageRecordingId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "image_recording_id", this); } public StrColumnBuilder enterUsedFramesPerImage() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "used_frames_per_image", this); } } public static class Em2dProjectionSelectionBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "em_2d_projection_selection"; public Em2dProjectionSelectionBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterEntryId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entry_id", this); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public IntColumnBuilder enterNumParticles() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "num_particles", this); } public StrColumnBuilder enterSoftwareName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "software_name", this); } public StrColumnBuilder enterMethod() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "method", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } public StrColumnBuilder enterCitationId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "citation_id", this); } } public static class Em3dReconstructionBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "em_3d_reconstruction"; public Em3dReconstructionBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterEntryId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entry_id", this); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterMethod() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "method", this); } public StrColumnBuilder enterAlgorithm() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "algorithm", this); } public StrColumnBuilder enterCitationId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "citation_id", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } public FloatColumnBuilder enterResolution() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "resolution", this); } public StrColumnBuilder enterResolutionMethod() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "resolution_method", this); } public StrColumnBuilder enterMagnificationCalibration() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "magnification_calibration", this); } public StrColumnBuilder enterCtfCorrectionMethod() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "ctf_correction_method", this); } public FloatColumnBuilder enterNominalPixelSize() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "nominal_pixel_size", this); } public FloatColumnBuilder enterActualPixelSize() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "actual_pixel_size", this); } public IntColumnBuilder enterNumParticles() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "num_particles", this); } public StrColumnBuilder enterEulerAnglesDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "euler_angles_details", this); } public IntColumnBuilder enterNumClassAverages() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "num_class_averages", this); } public StrColumnBuilder enterSoftware() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "software", this); } public StrColumnBuilder enterFscType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "fsc_type", this); } public StrColumnBuilder enterRefinementType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "refinement_type", this); } public StrColumnBuilder enterImageProcessingId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "image_processing_id", this); } public StrColumnBuilder enterSymmetryType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "symmetry_type", this); } } public static class Em3dFittingBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "em_3d_fitting"; public Em3dFittingBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterEntryId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entry_id", this); } public StrColumnBuilder enterMethod() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "method", this); } public StrColumnBuilder enterTargetCriteria() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "target_criteria", this); } public StrColumnBuilder enterSoftwareName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "software_name", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } public FloatColumnBuilder enterOverallBValue() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "overall_b_value", this); } public StrColumnBuilder enterRefSpace() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "ref_space", this); } public StrColumnBuilder enterRefProtocol() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "ref_protocol", this); } public IntColumnBuilder enterInitialRefinementModelId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "initial_refinement_model_id", this); } } public static class Em3dFittingListBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "em_3d_fitting_list"; public Em3dFittingListBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enter_3dFittingId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "3d_fitting_id", this); } public StrColumnBuilder enterPdbEntryId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdb_entry_id", this); } public StrColumnBuilder enterPdbChainId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdb_chain_id", this); } public StrColumnBuilder enterPdbChainResidueRange() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdb_chain_residue_range", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } public StrColumnBuilder enterChainId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "chain_id", this); } public StrColumnBuilder enterChainResidueRange() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "chain_residue_range", this); } public StrColumnBuilder enterSourceName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "source_name", this); } public StrColumnBuilder enterType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "type", this); } public StrColumnBuilder enterAccessionCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "accession_code", this); } public IntColumnBuilder enterInitialRefinementModelId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "initial_refinement_model_id", this); } } public static class EmHelicalEntityBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "em_helical_entity"; public EmHelicalEntityBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterEntityAssemblyId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entity_assembly_id", this); } public StrColumnBuilder enterImageProcessingId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "image_processing_id", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } public StrColumnBuilder enterDyad() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "dyad", this); } public StrColumnBuilder enterAxialSymmetry() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "axial_symmetry", this); } public FloatColumnBuilder enterAngularRotationPerSubunit() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "angular_rotation_per_subunit", this); } public FloatColumnBuilder enterAxialRisePerSubunit() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "axial_rise_per_subunit", this); } public StrColumnBuilder enterHand() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "hand", this); } } public static class EmExperimentBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "em_experiment"; public EmExperimentBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterEntryId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entry_id", this); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterReconstructionMethod() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "reconstruction_method", this); } public StrColumnBuilder enterAggregationState() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "aggregation_state", this); } public StrColumnBuilder enterSpecimenType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "specimen_type", this); } public StrColumnBuilder enterEntityAssemblyId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entity_assembly_id", this); } } public static class EmSingleParticleEntityBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "em_single_particle_entity"; public EmSingleParticleEntityBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterEntryId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entry_id", this); } public IntColumnBuilder enterId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterSymmetryType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "symmetry_type", this); } public StrColumnBuilder enterImageProcessingId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "image_processing_id", this); } public StrColumnBuilder enterPointSymmetry() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "point_symmetry", this); } } public static class EmAdminBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "em_admin"; public EmAdminBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterCurrentStatus() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "current_status", this); } public StrColumnBuilder enterDepositionDate() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "deposition_date", this); } public StrColumnBuilder enterDepositionSite() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "deposition_site", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } public StrColumnBuilder enterEntryId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entry_id", this); } public StrColumnBuilder enterLastUpdate() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "last_update", this); } public StrColumnBuilder enterMapReleaseDate() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "map_release_date", this); } public StrColumnBuilder enterMapHoldDate() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "map_hold_date", this); } public StrColumnBuilder enterHeaderReleaseDate() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "header_release_date", this); } public StrColumnBuilder enterObsoletedDate() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "obsoleted_date", this); } public StrColumnBuilder enterReplaceExistingEntryFlag() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "replace_existing_entry_flag", this); } public StrColumnBuilder enterTitle() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "title", this); } public StrColumnBuilder enterProcessSite() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "process_site", this); } public StrColumnBuilder enterCompositeMap() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "composite_map", this); } } public static class EmAuthorListBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "em_author_list"; public EmAuthorListBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterAuthor() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "author", this); } public StrColumnBuilder enterIdentifierORCID() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "identifier_ORCID", this); } public IntColumnBuilder enterOrdinal() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "ordinal", this); } } public static class EmDbReferenceBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "em_db_reference"; public EmDbReferenceBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterAccessCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "access_code", this); } public StrColumnBuilder enterDbName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "db_name", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterRelationship() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "relationship", this); } } public static class EmDbReferenceAuxiliaryBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "em_db_reference_auxiliary"; public EmDbReferenceAuxiliaryBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterLink() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "link", this); } public StrColumnBuilder enterLinkType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "link_type", this); } } public static class EmDepuiBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "em_depui"; public EmDepuiBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterCompositeMapDeposition() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "composite_map_deposition", this); } public StrColumnBuilder enterDepositorHoldInstructions() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "depositor_hold_instructions", this); } public StrColumnBuilder enterEntryId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entry_id", this); } public StrColumnBuilder enterMacromoleculeDescription() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "macromolecule_description", this); } public StrColumnBuilder enterObsoleteInstructions() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "obsolete_instructions", this); } public StrColumnBuilder enterSameAuthorsAsPdb() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "same_authors_as_pdb", this); } public StrColumnBuilder enterSameTitleAsPdb() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "same_title_as_pdb", this); } } public static class EmObsoleteBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "em_obsolete"; public EmObsoleteBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterDate() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "date", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } public StrColumnBuilder enterEntry() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entry", this); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } } public static class EmSupersedeBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "em_supersede"; public EmSupersedeBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterDate() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "date", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } public StrColumnBuilder enterEntry() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entry", this); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } } public static class EmEntityAssemblyMolwtBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "em_entity_assembly_molwt"; public EmEntityAssemblyMolwtBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterEntityAssemblyId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entity_assembly_id", this); } public StrColumnBuilder enterExperimentalFlag() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "experimental_flag", this); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterUnits() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "units", this); } public FloatColumnBuilder enterValue() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "value", this); } public StrColumnBuilder enterMethod() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "method", this); } } public static class EmEntityAssemblyNaturalsourceBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "em_entity_assembly_naturalsource"; public EmEntityAssemblyNaturalsourceBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterCell() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "cell", this); } public StrColumnBuilder enterCellularLocation() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "cellular_location", this); } public StrColumnBuilder enterEntityAssemblyId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entity_assembly_id", this); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public IntColumnBuilder enterNcbiTaxId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "ncbi_tax_id", this); } public StrColumnBuilder enterOrganism() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "organism", this); } public StrColumnBuilder enterOrganelle() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "organelle", this); } public StrColumnBuilder enterOrgan() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "organ", this); } public StrColumnBuilder enterStrain() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "strain", this); } public StrColumnBuilder enterTissue() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "tissue", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } } public static class EmEntityAssemblySyntheticBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "em_entity_assembly_synthetic"; public EmEntityAssemblySyntheticBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterCell() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "cell", this); } public StrColumnBuilder enterCellularLocation() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "cellular_location", this); } public StrColumnBuilder enterEntityAssemblyId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entity_assembly_id", this); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public IntColumnBuilder enterNcbiTaxId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "ncbi_tax_id", this); } public StrColumnBuilder enterOrganism() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "organism", this); } public StrColumnBuilder enterOrganelle() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "organelle", this); } public StrColumnBuilder enterOrgan() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "organ", this); } public StrColumnBuilder enterStrain() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "strain", this); } public StrColumnBuilder enterTissue() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "tissue", this); } } public static class EmEntityAssemblyRecombinantBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "em_entity_assembly_recombinant"; public EmEntityAssemblyRecombinantBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterCell() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "cell", this); } public StrColumnBuilder enterEntityAssemblyId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entity_assembly_id", this); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public IntColumnBuilder enterNcbiTaxId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "ncbi_tax_id", this); } public StrColumnBuilder enterOrganism() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "organism", this); } public StrColumnBuilder enterPlasmid() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "plasmid", this); } public StrColumnBuilder enterStrain() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "strain", this); } } public static class EmVirusNaturalHostBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "em_virus_natural_host"; public EmVirusNaturalHostBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterEntityAssemblyId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entity_assembly_id", this); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public IntColumnBuilder enterNcbiTaxId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "ncbi_tax_id", this); } public StrColumnBuilder enterOrganism() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "organism", this); } public StrColumnBuilder enterStrain() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "strain", this); } } public static class EmVirusSyntheticBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "em_virus_synthetic"; public EmVirusSyntheticBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterEntityAssemblyId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entity_assembly_id", this); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterOrganism() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "organism", this); } public IntColumnBuilder enterNcbiTaxId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "ncbi_tax_id", this); } public StrColumnBuilder enterStrain() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "strain", this); } } public static class EmVirusShellBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "em_virus_shell"; public EmVirusShellBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public FloatColumnBuilder enterDiameter() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "diameter", this); } public StrColumnBuilder enterEntityAssemblyId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entity_assembly_id", this); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "name", this); } public IntColumnBuilder enterTriangulation() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "triangulation", this); } } public static class EmSpecimenBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "em_specimen"; public EmSpecimenBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public FloatColumnBuilder enterConcentration() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "concentration", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } public StrColumnBuilder enterEmbeddingApplied() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "embedding_applied", this); } public StrColumnBuilder enterExperimentId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "experiment_id", this); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterShadowingApplied() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "shadowing_applied", this); } public StrColumnBuilder enterStainingApplied() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "staining_applied", this); } public StrColumnBuilder enterVitrificationApplied() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "vitrification_applied", this); } } public static class EmEmbeddingBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "em_embedding"; public EmEmbeddingBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterMaterial() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "material", this); } public StrColumnBuilder enterSpecimenId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "specimen_id", this); } } public static class EmFiducialMarkersBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "em_fiducial_markers"; public EmFiducialMarkersBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public FloatColumnBuilder enterDiameter() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "diameter", this); } public StrColumnBuilder enterEmTomographySpecimenId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "em_tomography_specimen_id", this); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterManufacturer() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "manufacturer", this); } } public static class EmFocusedIonBeamBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "em_focused_ion_beam"; public EmFocusedIonBeamBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public FloatColumnBuilder enterCurrent() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "current", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } public IntColumnBuilder enterDoseRate() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "dose_rate", this); } public FloatColumnBuilder enterDuration() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "duration", this); } public StrColumnBuilder enterEmTomographySpecimenId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "em_tomography_specimen_id", this); } public IntColumnBuilder enterFinalThickness() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "final_thickness", this); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public IntColumnBuilder enterInitialThickness() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "initial_thickness", this); } public StrColumnBuilder enterInstrument() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "instrument", this); } public StrColumnBuilder enterIon() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "ion", this); } public IntColumnBuilder enterTemperature() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "temperature", this); } public IntColumnBuilder enterVoltage() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "voltage", this); } } public static class EmGridPretreatmentBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "em_grid_pretreatment"; public EmGridPretreatmentBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterAtmosphere() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atmosphere", this); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public FloatColumnBuilder enterPressure() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pressure", this); } public StrColumnBuilder enterSampleSupportId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "sample_support_id", this); } public IntColumnBuilder enterTime() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "time", this); } public StrColumnBuilder enterType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "type", this); } } public static class EmUltramicrotomyBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "em_ultramicrotomy"; public EmUltramicrotomyBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } public StrColumnBuilder enterEmTomographySpecimenId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "em_tomography_specimen_id", this); } public IntColumnBuilder enterFinalThickness() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "final_thickness", this); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterInstrument() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "instrument", this); } public IntColumnBuilder enterTemperature() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "temperature", this); } } public static class EmHighPressureFreezingBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "em_high_pressure_freezing"; public EmHighPressureFreezingBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } public StrColumnBuilder enterEmTomographySpecimenId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "em_tomography_specimen_id", this); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterInstrument() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "instrument", this); } } public static class EmShadowingBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "em_shadowing"; public EmShadowingBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public FloatColumnBuilder enterAngle() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "angle", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterMaterial() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "material", this); } public StrColumnBuilder enterSpecimenId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "specimen_id", this); } public FloatColumnBuilder enterThickness() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "thickness", this); } } public static class EmTomographySpecimenBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "em_tomography_specimen"; public EmTomographySpecimenBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterCryoProtectant() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "cryo_protectant", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } public StrColumnBuilder enterFiducialMarkers() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "fiducial_markers", this); } public StrColumnBuilder enterHighPressureFreezing() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "high_pressure_freezing", this); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterSectioning() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "sectioning", this); } public StrColumnBuilder enterSpecimenId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "specimen_id", this); } } public static class EmCrystalFormationBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "em_crystal_formation"; public EmCrystalFormationBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterAtmosphere() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atmosphere", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterInstrument() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "instrument", this); } public StrColumnBuilder enterLipidMixture() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "lipid_mixture", this); } public FloatColumnBuilder enterLipidProteinRatio() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "lipid_protein_ratio", this); } public StrColumnBuilder enterSpecimenId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "specimen_id", this); } public IntColumnBuilder enterTemperature() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "temperature", this); } public IntColumnBuilder enterTime() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "time", this); } public StrColumnBuilder enterTimeUnit() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "time_unit", this); } } public static class EmStainingBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "em_staining"; public EmStainingBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterMaterial() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "material", this); } public StrColumnBuilder enterSpecimenId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "specimen_id", this); } public StrColumnBuilder enterType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "type", this); } } public static class EmSupportFilmBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "em_support_film"; public EmSupportFilmBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterMaterial() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "material", this); } public StrColumnBuilder enterSampleSupportId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "sample_support_id", this); } public FloatColumnBuilder enterThickness() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "thickness", this); } public StrColumnBuilder enterTopology() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "topology", this); } } public static class EmBufferComponentBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "em_buffer_component"; public EmBufferComponentBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterBufferId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "buffer_id", this); } public FloatColumnBuilder enterConcentration() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "concentration", this); } public StrColumnBuilder enterConcentrationUnits() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "concentration_units", this); } public StrColumnBuilder enterFormula() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "formula", this); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "name", this); } } public static class EmDiffractionBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "em_diffraction"; public EmDiffractionBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public FloatColumnBuilder enterCameraLength() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "camera_length", this); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterImagingId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "imaging_id", this); } public StrColumnBuilder enterTiltAngleList() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "tilt_angle_list", this); } } public static class EmDiffractionShellBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "em_diffraction_shell"; public EmDiffractionShellBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterEmDiffractionStatsId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "em_diffraction_stats_id", this); } public FloatColumnBuilder enterFourierSpaceCoverage() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "fourier_space_coverage", this); } public FloatColumnBuilder enterHighResolution() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "high_resolution", this); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public FloatColumnBuilder enterLowResolution() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "low_resolution", this); } public FloatColumnBuilder enterMultiplicity() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "multiplicity", this); } public IntColumnBuilder enterNumStructureFactors() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "num_structure_factors", this); } public FloatColumnBuilder enterPhaseResidual() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "phase_residual", this); } } public static class EmDiffractionStatsBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "em_diffraction_stats"; public EmDiffractionStatsBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } public FloatColumnBuilder enterFourierSpaceCoverage() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "fourier_space_coverage", this); } public FloatColumnBuilder enterHighResolution() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "high_resolution", this); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterImageProcessingId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "image_processing_id", this); } public IntColumnBuilder enterNumIntensitiesMeasured() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "num_intensities_measured", this); } public IntColumnBuilder enterNumStructureFactors() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "num_structure_factors", this); } public FloatColumnBuilder enterOverallPhaseError() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "overall_phase_error", this); } public FloatColumnBuilder enterOverallPhaseResidual() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "overall_phase_residual", this); } public StrColumnBuilder enterPhaseErrorRejectionCriteria() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "phase_error_rejection_criteria", this); } public FloatColumnBuilder enterRMerge() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "r_merge", this); } public FloatColumnBuilder enterRSym() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "r_sym", this); } } public static class EmTomographyBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "em_tomography"; public EmTomographyBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public FloatColumnBuilder enterAxis1AngleIncrement() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "axis1_angle_increment", this); } public FloatColumnBuilder enterAxis1MaxAngle() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "axis1_max_angle", this); } public FloatColumnBuilder enterAxis1MinAngle() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "axis1_min_angle", this); } public FloatColumnBuilder enterAxis2AngleIncrement() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "axis2_angle_increment", this); } public FloatColumnBuilder enterAxis2MaxAngle() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "axis2_max_angle", this); } public FloatColumnBuilder enterAxis2MinAngle() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "axis2_min_angle", this); } public FloatColumnBuilder enterDualTiltAxisRotation() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "dual_tilt_axis_rotation", this); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterImagingId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "imaging_id", this); } } public static class EmImageRecordingBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "em_image_recording"; public EmImageRecordingBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public FloatColumnBuilder enterAverageExposureTime() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "average_exposure_time", this); } public FloatColumnBuilder enterAvgElectronDosePerSubtomogram() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "avg_electron_dose_per_subtomogram", this); } public FloatColumnBuilder enterAvgElectronDosePerImage() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "avg_electron_dose_per_image", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } public StrColumnBuilder enterDetectorMode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "detector_mode", this); } public StrColumnBuilder enterFilmOrDetectorModel() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "film_or_detector_model", this); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterImagingId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "imaging_id", this); } public IntColumnBuilder enterNumDiffractionImages() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "num_diffraction_images", this); } public IntColumnBuilder enterNumGridsImaged() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "num_grids_imaged", this); } public IntColumnBuilder enterNumRealImages() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "num_real_images", this); } } public static class EmImagingOpticsBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "em_imaging_optics"; public EmImagingOpticsBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterChrAberrationCorrector() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "chr_aberration_corrector", this); } public StrColumnBuilder enterEnergyfilterLower() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "energyfilter_lower", this); } public FloatColumnBuilder enterEnergyfilterSlitWidth() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "energyfilter_slit_width", this); } public StrColumnBuilder enterEnergyfilterName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "energyfilter_name", this); } public StrColumnBuilder enterEnergyfilterUpper() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "energyfilter_upper", this); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterImagingId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "imaging_id", this); } public StrColumnBuilder enterPhasePlate() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "phase_plate", this); } public StrColumnBuilder enterSphAberrationCorrector() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "sph_aberration_corrector", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } } public static class EmFinalClassificationBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "em_final_classification"; public EmFinalClassificationBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterAvgNumImagesPerClass() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "avg_num_images_per_class", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterImageProcessingId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "image_processing_id", this); } public IntColumnBuilder enterNumClasses() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "num_classes", this); } public StrColumnBuilder enterType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "type", this); } } public static class EmStartModelBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "em_start_model"; public EmStartModelBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } public StrColumnBuilder enterEmdbId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "emdb_id", this); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterImageProcessingId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "image_processing_id", this); } public StrColumnBuilder enterInsilicoModel() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "insilico_model", this); } public FloatColumnBuilder enterOrthogonalTiltAngle1() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "orthogonal_tilt_angle1", this); } public FloatColumnBuilder enterOrthogonalTiltAngle2() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "orthogonal_tilt_angle2", this); } public IntColumnBuilder enterOrthogonalTiltNumImages() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "orthogonal_tilt_num_images", this); } public StrColumnBuilder enterOther() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "other", this); } public StrColumnBuilder enterPdbId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdb_id", this); } public FloatColumnBuilder enterRandomConicalTiltAngle() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "random_conical_tilt_angle", this); } public IntColumnBuilder enterRandomConicalTiltNumImages() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "random_conical_tilt_num_images", this); } public StrColumnBuilder enterType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "type", this); } } public static class EmSoftwareBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "em_software"; public EmSoftwareBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterCategory() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "category", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterImageProcessingId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "image_processing_id", this); } public StrColumnBuilder enterFittingId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "fitting_id", this); } public StrColumnBuilder enterImagingId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "imaging_id", this); } public StrColumnBuilder enterName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "name", this); } public StrColumnBuilder enterVersion() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "version", this); } } public static class EmEulerAngleAssignmentBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "em_euler_angle_assignment"; public EmEulerAngleAssignmentBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterImageProcessingId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "image_processing_id", this); } public StrColumnBuilder enterOrder() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "order", this); } public FloatColumnBuilder enterProjMatchingAngularSampling() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "proj_matching_angular_sampling", this); } public StrColumnBuilder enterProjMatchingMeritFunction() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "proj_matching_merit_function", this); } public IntColumnBuilder enterProjMatchingNumProjections() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "proj_matching_num_projections", this); } public StrColumnBuilder enterType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "type", this); } } public static class EmCtfCorrectionBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "em_ctf_correction"; public EmCtfCorrectionBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterAmplitudeCorrection() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "amplitude_correction", this); } public FloatColumnBuilder enterAmplitudeCorrectionFactor() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "amplitude_correction_factor", this); } public StrColumnBuilder enterAmplitudeCorrectionSpace() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "amplitude_correction_space", this); } public StrColumnBuilder enterCorrectionOperation() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "correction_operation", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } public StrColumnBuilder enterEmImageProcessingId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "em_image_processing_id", this); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterPhaseReversal() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "phase_reversal", this); } public StrColumnBuilder enterPhaseReversalAnisotropic() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "phase_reversal_anisotropic", this); } public StrColumnBuilder enterPhaseReversalCorrectionSpace() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "phase_reversal_correction_space", this); } public StrColumnBuilder enterType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "type", this); } } public static class EmVolumeSelectionBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "em_volume_selection"; public EmVolumeSelectionBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterImageProcessingId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "image_processing_id", this); } public StrColumnBuilder enterMethod() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "method", this); } public IntColumnBuilder enterNumTomograms() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "num_tomograms", this); } public IntColumnBuilder enterNumVolumesExtracted() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "num_volumes_extracted", this); } public StrColumnBuilder enterReferenceModel() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "reference_model", this); } } public static class Em3dCrystalEntityBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "em_3d_crystal_entity"; public Em3dCrystalEntityBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public FloatColumnBuilder enterAngleAlpha() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "angle_alpha", this); } public FloatColumnBuilder enterAngleBeta() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "angle_beta", this); } public FloatColumnBuilder enterAngleGamma() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "angle_gamma", this); } public StrColumnBuilder enterImageProcessingId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "image_processing_id", this); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public FloatColumnBuilder enterLengthA() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "length_a", this); } public FloatColumnBuilder enterLengthB() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "length_b", this); } public FloatColumnBuilder enterLengthC() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "length_c", this); } public StrColumnBuilder enterSpaceGroupName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "space_group_name", this); } public IntColumnBuilder enterSpaceGroupNum() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "space_group_num", this); } } public static class Em2dCrystalEntityBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "em_2d_crystal_entity"; public Em2dCrystalEntityBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public FloatColumnBuilder enterAngleGamma() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "angle_gamma", this); } public FloatColumnBuilder enterCSamplingLength() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "c_sampling_length", this); } public StrColumnBuilder enterImageProcessingId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "image_processing_id", this); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterEntityAssemblyId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entity_assembly_id", this); } public FloatColumnBuilder enterLengthA() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "length_a", this); } public FloatColumnBuilder enterLengthB() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "length_b", this); } public FloatColumnBuilder enterLengthC() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "length_c", this); } public StrColumnBuilder enterSpaceGroupNameH_M() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "space_group_name_H-M", this); } } public static class EmImageProcessingBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "em_image_processing"; public EmImageProcessingBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterImageRecordingId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "image_recording_id", this); } } public static class EmParticleSelectionBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "em_particle_selection"; public EmParticleSelectionBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterImageProcessingId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "image_processing_id", this); } public StrColumnBuilder enterMethod() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "method", this); } public IntColumnBuilder enterNumParticlesSelected() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "num_particles_selected", this); } public StrColumnBuilder enterReferenceModel() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "reference_model", this); } } public static class EmMapBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "em_map"; public EmMapBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterAnnotationDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "annotation_details", this); } public StrColumnBuilder enterAxisOrderFast() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "axis_order_fast", this); } public StrColumnBuilder enterAxisOrderMedium() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "axis_order_medium", this); } public StrColumnBuilder enterAxisOrderSlow() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "axis_order_slow", this); } public FloatColumnBuilder enterCellA() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "cell_a", this); } public FloatColumnBuilder enterCellB() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "cell_b", this); } public FloatColumnBuilder enterCellC() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "cell_c", this); } public FloatColumnBuilder enterCellAlpha() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "cell_alpha", this); } public FloatColumnBuilder enterCellBeta() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "cell_beta", this); } public FloatColumnBuilder enterCellGamma() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "cell_gamma", this); } public FloatColumnBuilder enterContourLevel() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "contour_level", this); } public StrColumnBuilder enterContourLevelSource() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "contour_level_source", this); } public StrColumnBuilder enterDataType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "data_type", this); } public IntColumnBuilder enterDimensionsCol() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "dimensions_col", this); } public IntColumnBuilder enterDimensionsRow() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "dimensions_row", this); } public IntColumnBuilder enterDimensionsSec() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "dimensions_sec", this); } public StrColumnBuilder enterEndianType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "endian_type", this); } public StrColumnBuilder enterFile() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "file", this); } public StrColumnBuilder enterOriginalFile() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "original_file", this); } public StrColumnBuilder enterFormat() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "format", this); } public IntColumnBuilder enterId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public IntColumnBuilder enterPartition() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "partition", this); } public StrColumnBuilder enterEntryId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entry_id", this); } public StrColumnBuilder enterLabel() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label", this); } public IntColumnBuilder enterLimitCol() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "limit_col", this); } public IntColumnBuilder enterLimitRow() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "limit_row", this); } public IntColumnBuilder enterLimitSec() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "limit_sec", this); } public IntColumnBuilder enterOriginCol() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "origin_col", this); } public IntColumnBuilder enterOriginRow() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "origin_row", this); } public IntColumnBuilder enterOriginSec() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "origin_sec", this); } public FloatColumnBuilder enterPixelSpacingX() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pixel_spacing_x", this); } public FloatColumnBuilder enterPixelSpacingY() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pixel_spacing_y", this); } public FloatColumnBuilder enterPixelSpacingZ() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pixel_spacing_z", this); } public IntColumnBuilder enterSizeKb() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "size_kb", this); } public IntColumnBuilder enterSpacingX() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "spacing_x", this); } public IntColumnBuilder enterSpacingY() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "spacing_y", this); } public IntColumnBuilder enterSpacingZ() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "spacing_z", this); } public FloatColumnBuilder enterStatisticsAverage() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "statistics_average", this); } public FloatColumnBuilder enterStatisticsMaximum() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "statistics_maximum", this); } public FloatColumnBuilder enterStatisticsMinimum() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "statistics_minimum", this); } public FloatColumnBuilder enterStatisticsStd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "statistics_std", this); } public IntColumnBuilder enterSymmetrySpaceGroup() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "symmetry_space_group", this); } public StrColumnBuilder enterType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "type", this); } } public static class EmFscCurveBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "em_fsc_curve"; public EmFscCurveBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } public StrColumnBuilder enterFile() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "file", this); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } } public static class EmInterpretFigureBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "em_interpret_figure"; public EmInterpretFigureBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } public StrColumnBuilder enterFile() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "file", this); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } } public static class EmLayerLinesBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "em_layer_lines"; public EmLayerLinesBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } public StrColumnBuilder enterExperimentId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "experiment_id", this); } public StrColumnBuilder enterFile() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "file", this); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } } public static class EmStructureFactorsBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "em_structure_factors"; public EmStructureFactorsBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } public StrColumnBuilder enterExperimentId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "experiment_id", this); } public StrColumnBuilder enterFile() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "file", this); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } } public static class EmDepositorInfoBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "em_depositor_info"; public EmDepositorInfoBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterEntryId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entry_id", this); } public StrColumnBuilder enterEmMethodSelection() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "em_method_selection", this); } public StrColumnBuilder enterMolecularDescriptionFlag() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "molecular_description_flag", this); } } public static class EmMapDepositorInfoBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "em_map_depositor_info"; public EmMapDepositorInfoBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterEntryId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entry_id", this); } public StrColumnBuilder enterExperimentId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "experiment_id", this); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterMapType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "map_type", this); } public StrColumnBuilder enterUploadFileName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "upload_file_name", this); } public StrColumnBuilder enterUploadFormat() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "upload_format", this); } public FloatColumnBuilder enterContourLevel() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "contour_level", this); } public StrColumnBuilder enterAnnotationDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "annotation_details", this); } public FloatColumnBuilder enterPixelSpacingX() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pixel_spacing_x", this); } public FloatColumnBuilder enterPixelSpacingY() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pixel_spacing_y", this); } public FloatColumnBuilder enterPixelSpacingZ() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pixel_spacing_z", this); } } public static class EmMaskDepositorInfoBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "em_mask_depositor_info"; public EmMaskDepositorInfoBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterUploadFileName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "upload_file_name", this); } public StrColumnBuilder enterUploadFormat() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "upload_format", this); } public FloatColumnBuilder enterContourLevel() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "contour_level", this); } public StrColumnBuilder enterAnnotationDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "annotation_details", this); } public FloatColumnBuilder enterPixelSpacingX() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pixel_spacing_x", this); } public FloatColumnBuilder enterPixelSpacingY() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pixel_spacing_y", this); } public FloatColumnBuilder enterPixelSpacingZ() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pixel_spacing_z", this); } } public static class EmFigureDepositorInfoBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "em_figure_depositor_info"; public EmFigureDepositorInfoBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterExperimentId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "experiment_id", this); } public StrColumnBuilder enterUploadFileName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "upload_file_name", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } } public static class EmLayerLinesDepositorInfoBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "em_layer_lines_depositor_info"; public EmLayerLinesDepositorInfoBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterExperimentId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "experiment_id", this); } public StrColumnBuilder enterUploadFileName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "upload_file_name", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } } public static class EmMotionCorrectionBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "em_motion_correction"; public EmMotionCorrectionBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } public StrColumnBuilder enterType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "type", this); } public StrColumnBuilder enterImageProcessingId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "image_processing_id", this); } } public static class EmStructureFactorsDepositorInfoBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "em_structure_factors_depositor_info"; public EmStructureFactorsDepositorInfoBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterExperimentId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "experiment_id", this); } public StrColumnBuilder enterUploadFileName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "upload_file_name", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } } public static class PdbxSeqMapDepositorInfoBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_seq_map_depositor_info"; public PdbxSeqMapDepositorInfoBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterEntityId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entity_id", this); } public StrColumnBuilder enterAuthAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_asym_id", this); } public StrColumnBuilder enterOneLetterCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "one_letter_code", this); } public StrColumnBuilder enterOneLetterCodeMod() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "one_letter_code_mod", this); } } public static class PdbxChemCompDepositorInfoBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_chem_comp_depositor_info"; public PdbxChemCompDepositorInfoBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterOrdinal() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "ordinal", this); } public StrColumnBuilder enterCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "comp_id", this); } public StrColumnBuilder enterAltCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "alt_comp_id", this); } public StrColumnBuilder enterName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "name", this); } public StrColumnBuilder enterFormula() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "formula", this); } public StrColumnBuilder enterType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "type", this); } public StrColumnBuilder enterDescriptor() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "descriptor", this); } public StrColumnBuilder enterDescriptorType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "descriptor_type", this); } public StrColumnBuilder enterInDictionaryFlag() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "in_dictionary_flag", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } public StrColumnBuilder enterUploadFileName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "upload_file_name", this); } public StrColumnBuilder enterUploadFileType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "upload_file_type", this); } } public static class PdbxStructRefSeqDepositorInfoBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_struct_ref_seq_depositor_info"; public PdbxStructRefSeqDepositorInfoBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterRefId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "ref_id", this); } public StrColumnBuilder enterEntityId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entity_id", this); } public IntColumnBuilder enterDbAlignBeg() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "db_align_beg", this); } public IntColumnBuilder enterDbAlignEnd() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "db_align_end", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } public StrColumnBuilder enterDbAccession() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "db_accession", this); } public StrColumnBuilder enterDbCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "db_code", this); } public StrColumnBuilder enterDbName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "db_name", this); } public StrColumnBuilder enterDbSeqOneLetterCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "db_seq_one_letter_code", this); } public StrColumnBuilder enterSeqAlignBegin() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "seq_align_begin", this); } public StrColumnBuilder enterSeqAlignEnd() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "seq_align_end", this); } } public static class PdbxStructRefSeqDifDepositorInfoBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_struct_ref_seq_dif_depositor_info"; public PdbxStructRefSeqDifDepositorInfoBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterOrdinal() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "ordinal", this); } public StrColumnBuilder enterRefId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "ref_id", this); } public StrColumnBuilder enterEntityId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entity_id", this); } public StrColumnBuilder enterDbMonId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "db_mon_id", this); } public IntColumnBuilder enterDbSeqId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "db_seq_id", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } public StrColumnBuilder enterAuthMonId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_mon_id", this); } public IntColumnBuilder enterAuthSeqId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "auth_seq_id", this); } public StrColumnBuilder enterDbAccession() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "db_accession", this); } public StrColumnBuilder enterDbCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "db_code", this); } public StrColumnBuilder enterDbName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "db_name", this); } public StrColumnBuilder enterAnnotation() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "annotation", this); } } public static class PdbxStructAssemblyPropDepositorInfoBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_struct_assembly_prop_depositor_info"; public PdbxStructAssemblyPropDepositorInfoBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterBiolId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "biol_id", this); } public StrColumnBuilder enterType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "type", this); } public StrColumnBuilder enterValue() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "value", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } } public static class PdbxStructAssemblyDepositorInfoBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_struct_assembly_depositor_info"; public PdbxStructAssemblyDepositorInfoBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterMethodDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "method_details", this); } public StrColumnBuilder enterOligomericDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "oligomeric_details", this); } public StrColumnBuilder enterOligomericCount() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "oligomeric_count", this); } public StrColumnBuilder enterMatrixFlag() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "matrix_flag", this); } public StrColumnBuilder enterUploadFileName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "upload_file_name", this); } } public static class PdbxStructAssemblyGenDepositorInfoBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_struct_assembly_gen_depositor_info"; public PdbxStructAssemblyGenDepositorInfoBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterAsymIdList() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "asym_id_list", this); } public StrColumnBuilder enterAssemblyId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "assembly_id", this); } public StrColumnBuilder enterOperExpression() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "oper_expression", this); } public StrColumnBuilder enterFullMatrices() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "full_matrices", this); } public StrColumnBuilder enterSymmetryOperation() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "symmetry_operation", this); } public StrColumnBuilder enterAtUnitMatrix() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "at_unit_matrix", this); } public StrColumnBuilder enterChainIdList() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "chain_id_list", this); } public StrColumnBuilder enterAllChains() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "all_chains", this); } public FloatColumnBuilder enterHelicalRotation() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "helical_rotation", this); } public FloatColumnBuilder enterHelicalRise() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "helical_rise", this); } } public static class PdbxStructOperListDepositorInfoBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_struct_oper_list_depositor_info"; public PdbxStructOperListDepositorInfoBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "type", this); } public StrColumnBuilder enterName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "name", this); } public StrColumnBuilder enterSymmetryOperation() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "symmetry_operation", this); } public FloatColumnBuilder enterMatrix11() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "matrix[1][1]", this); } public FloatColumnBuilder enterMatrix12() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "matrix[1][2]", this); } public FloatColumnBuilder enterMatrix13() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "matrix[1][3]", this); } public FloatColumnBuilder enterMatrix21() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "matrix[2][1]", this); } public FloatColumnBuilder enterMatrix22() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "matrix[2][2]", this); } public FloatColumnBuilder enterMatrix23() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "matrix[2][3]", this); } public FloatColumnBuilder enterMatrix31() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "matrix[3][1]", this); } public FloatColumnBuilder enterMatrix32() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "matrix[3][2]", this); } public FloatColumnBuilder enterMatrix33() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "matrix[3][3]", this); } public FloatColumnBuilder enterVector1() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "vector[1]", this); } public FloatColumnBuilder enterVector2() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "vector[2]", this); } public FloatColumnBuilder enterVector3() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "vector[3]", this); } } public static class PdbxPointSymmetryDepositorInfoBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_point_symmetry_depositor_info"; public PdbxPointSymmetryDepositorInfoBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterEntryId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entry_id", this); } public StrColumnBuilder enterSchoenfliesSymbol() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "Schoenflies_symbol", this); } public IntColumnBuilder enterCircularSymmetry() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "circular_symmetry", this); } public StrColumnBuilder enterH_MNotation() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "H-M_notation", this); } public StrColumnBuilder enterStatusFlag() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "status_flag", this); } } public static class PdbxHelicalSymmetryDepositorInfoBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_helical_symmetry_depositor_info"; public PdbxHelicalSymmetryDepositorInfoBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterEntryId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entry_id", this); } public IntColumnBuilder enterNumberOfOperations() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "number_of_operations", this); } public FloatColumnBuilder enterRotationPerNSubunits() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "rotation_per_n_subunits", this); } public FloatColumnBuilder enterRisePerNSubunits() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "rise_per_n_subunits", this); } public IntColumnBuilder enterNSubunitsDivisor() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "n_subunits_divisor", this); } public StrColumnBuilder enterDyadAxis() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "dyad_axis", this); } public IntColumnBuilder enterCircularSymmetry() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "circular_symmetry", this); } public StrColumnBuilder enterStatusFlag() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "status_flag", this); } } public static class PdbxStructAssemblyAuthEvidenceDepositorInfoBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_struct_assembly_auth_evidence_depositor_info"; public PdbxStructAssemblyAuthEvidenceDepositorInfoBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterAssemblyId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "assembly_id", this); } public StrColumnBuilder enterExperimentalSupport() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "experimental_support", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } } public static class PdbxSolventAtomSiteMappingBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_solvent_atom_site_mapping"; public PdbxSolventAtomSiteMappingBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterLabelAltId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label_alt_id", this); } public StrColumnBuilder enterLabelAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label_asym_id", this); } public StrColumnBuilder enterLabelAtomId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label_atom_id", this); } public StrColumnBuilder enterLabelCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label_comp_id", this); } public IntColumnBuilder enterLabelSeqId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "label_seq_id", this); } public StrColumnBuilder enterPDBInsCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "PDB_ins_code", this); } public StrColumnBuilder enterPreAuthAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pre_auth_asym_id", this); } public StrColumnBuilder enterPreAuthAtomId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pre_auth_atom_id", this); } public StrColumnBuilder enterPreAuthCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pre_auth_comp_id", this); } public StrColumnBuilder enterPreAuthSeqId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pre_auth_seq_id", this); } public StrColumnBuilder enterPrePDBInsCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pre_PDB_ins_code", this); } public StrColumnBuilder enterPreAuthAltId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pre_auth_alt_id", this); } public StrColumnBuilder enterAuthAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_asym_id", this); } public StrColumnBuilder enterAuthAtomId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_atom_id", this); } public StrColumnBuilder enterAuthCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_comp_id", this); } public StrColumnBuilder enterAuthSeqId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_seq_id", this); } public StrColumnBuilder enterAuthAltId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_alt_id", this); } public FloatColumnBuilder enterOccupancy() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "occupancy", this); } public FloatColumnBuilder enterCartnX() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "Cartn_x", this); } public FloatColumnBuilder enterCartnY() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "Cartn_y", this); } public FloatColumnBuilder enterCartnZ() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "Cartn_z", this); } public FloatColumnBuilder enterPreCartnX() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pre_Cartn_x", this); } public FloatColumnBuilder enterPreCartnY() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pre_Cartn_y", this); } public FloatColumnBuilder enterPreCartnZ() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pre_Cartn_z", this); } public StrColumnBuilder enterSymmetry() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "symmetry", this); } public StrColumnBuilder enterSymmetryAsXyz() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "symmetry_as_xyz", this); } } public static class PdbxMoleculeFeaturesDepositorInfoBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_molecule_features_depositor_info"; public PdbxMoleculeFeaturesDepositorInfoBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterEntityId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entity_id", this); } public StrColumnBuilder enterClazz() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "class", this); } public StrColumnBuilder enterType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "type", this); } public StrColumnBuilder enterName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "name", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } } public static class PdbxChemCompInstanceDepositorInfoBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_chem_comp_instance_depositor_info"; public PdbxChemCompInstanceDepositorInfoBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterOrdinal() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "ordinal", this); } public StrColumnBuilder enterLabelAltId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label_alt_id", this); } public StrColumnBuilder enterCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "comp_id", this); } public StrColumnBuilder enterPDBInsCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "PDB_ins_code", this); } public StrColumnBuilder enterAuthAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_asym_id", this); } public StrColumnBuilder enterAuthSeqId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_seq_id", this); } public StrColumnBuilder enterInPolymerFlag() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "in_polymer_flag", this); } public StrColumnBuilder enterAuthorProvidedFlag() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "author_provided_flag", this); } public StrColumnBuilder enterFormula() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "formula", this); } } public static class PdbxDepuiStatusFlagsBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_depui_status_flags"; public PdbxDepuiStatusFlagsBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterDepDatasetId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "dep_dataset_id", this); } public StrColumnBuilder enterPrimaryCitationStatus() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "primary_citation_status", this); } public StrColumnBuilder enterCorrespondingAuthorStatus() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "corresponding_author_status", this); } public StrColumnBuilder enterReferenceCitationStatus() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "reference_citation_status", this); } public StrColumnBuilder enterIsGrantFunded() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "is_grant_funded", this); } public StrColumnBuilder enterHasNcsData() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "has_ncs_data", this); } public StrColumnBuilder enterPredictionTarget() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "prediction_target", this); } public StrColumnBuilder enterHasHelicalSymmetry() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "has_helical_symmetry", this); } public StrColumnBuilder enterHasPointSymmetry() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "has_point_symmetry", this); } public StrColumnBuilder enterHasCyclicSymmetry() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "has_cyclic_symmetry", this); } public StrColumnBuilder enterHasAcceptedTermsAndConditions() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "has_accepted_terms_and_conditions", this); } public StrColumnBuilder enterHasViewedValidationReport() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "has_viewed_validation_report", this); } public StrColumnBuilder enterValidatedModelFileName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "validated_model_file_name", this); } public StrColumnBuilder enterMergePriorModelFileName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "merge_prior_model_file_name", this); } public StrColumnBuilder enterMergeReplaceModelFileName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "merge_replace_model_file_name", this); } public StrColumnBuilder enterMergeOutputModelFileName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "merge_output_model_file_name", this); } public StrColumnBuilder enterIsLigandProcessingComplete() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "is_ligand_processing_complete", this); } public StrColumnBuilder enterSampleXyzSequenceAlignmentsValid() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "sample_xyz_sequence_alignments_valid", this); } public StrColumnBuilder enterHasSasData() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "has_sas_data", this); } public StrColumnBuilder enterIsSasDeposited() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "is_sas_deposited", this); } public StrColumnBuilder enterUseSasRefine() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "use_sas_refine", this); } public StrColumnBuilder enterMergedFail() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "merged_fail", this); } public StrColumnBuilder enterPostRelReplacementReason() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "post_rel_replacement_reason", this); } public StrColumnBuilder enterPostRelReplacementReasonDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "post_rel_replacement_reason_details", this); } public StrColumnBuilder enterHasAcceptedAssemblies() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "has_accepted_assemblies", this); } public StrColumnBuilder enterAssemblyInferred() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "assembly_inferred", this); } } public static class PdbxDepuiUploadBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_depui_upload"; public PdbxDepuiUploadBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterOrdinal() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "ordinal", this); } public StrColumnBuilder enterFileContentType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "file_content_type", this); } public StrColumnBuilder enterFileType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "file_type", this); } public StrColumnBuilder enterFileName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "file_name", this); } public IntColumnBuilder enterFileSize() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "file_size", this); } public StrColumnBuilder enterValidFlag() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "valid_flag", this); } public StrColumnBuilder enterDiagnosticMessage() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "diagnostic_message", this); } public StrColumnBuilder enterSequenceAlign() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "sequence_align", this); } } public static class PdbxDepuiValidationStatusFlagsBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_depui_validation_status_flags"; public PdbxDepuiValidationStatusFlagsBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterDepDatasetId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "dep_dataset_id", this); } public StrColumnBuilder enterResidualBFactorsFlag() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "residual_B_factors_flag", this); } public IntColumnBuilder enterOccupancyOutliersLow() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "occupancy_outliers_low", this); } public IntColumnBuilder enterOccupancyOutliersHigh() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "occupancy_outliers_high", this); } public IntColumnBuilder enterAdpOutliersLow() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "adp_outliers_low", this); } public IntColumnBuilder enterSolventOutliers() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "solvent_outliers", this); } public StrColumnBuilder enterTlsNoAniso() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "tls_no_aniso", this); } public StrColumnBuilder enterAdpOutliersZero() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "adp_outliers_zero", this); } } public static class PdbxChemCompUploadDepositorInfoBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_chem_comp_upload_depositor_info"; public PdbxChemCompUploadDepositorInfoBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterOrdinal() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "ordinal", this); } public StrColumnBuilder enterCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "comp_id", this); } public StrColumnBuilder enterUploadFileType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "upload_file_type", this); } public StrColumnBuilder enterUploadFileName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "upload_file_name", this); } } public static class PdbxDepuiEntityStatusFlagsBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_depui_entity_status_flags"; public PdbxDepuiEntityStatusFlagsBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterDepDatasetId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "dep_dataset_id", this); } public StrColumnBuilder enterEntityId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entity_id", this); } public StrColumnBuilder enterHasMutation() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "has_mutation", this); } public StrColumnBuilder enterSampleXyzSequenceAlignmentsValid() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "sample_xyz_sequence_alignments_valid", this); } } public static class PdbxDepuiEntityFeaturesBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_depui_entity_features"; public PdbxDepuiEntityFeaturesBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterDepDatasetId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "dep_dataset_id", this); } public StrColumnBuilder enterEntityId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entity_id", this); } public StrColumnBuilder enterType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "type", this); } } public static class PdbxDepositionMessageInfoBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_deposition_message_info"; public PdbxDepositionMessageInfoBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterOrdinal() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "ordinal", this); } public StrColumnBuilder enterDepositionDataSetId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "deposition_data_set_id", this); } public StrColumnBuilder enterMessageId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "message_id", this); } public StrColumnBuilder enterTimestamp() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "timestamp", this); } public StrColumnBuilder enterSender() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "sender", this); } public StrColumnBuilder enterContentType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "content_type", this); } public StrColumnBuilder enterContentValue() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "content_value", this); } public StrColumnBuilder enterParentMessageId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "parent_message_id", this); } public StrColumnBuilder enterMessageSubject() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "message_subject", this); } public StrColumnBuilder enterMessageText() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "message_text", this); } public StrColumnBuilder enterMessageType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "message_type", this); } public StrColumnBuilder enterSendStatus() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "send_status", this); } } public static class PdbxDepositionMessageFileReferenceBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_deposition_message_file_reference"; public PdbxDepositionMessageFileReferenceBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterOrdinal() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "ordinal", this); } public StrColumnBuilder enterDepositionDataSetId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "deposition_data_set_id", this); } public StrColumnBuilder enterMessageId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "message_id", this); } public StrColumnBuilder enterContentType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "content_type", this); } public StrColumnBuilder enterContentFormat() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "content_format", this); } public StrColumnBuilder enterPartitionNumber() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "partition_number", this); } public StrColumnBuilder enterVersionId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "version_id", this); } public StrColumnBuilder enterStorageType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "storage_type", this); } } public static class PdbxDepuiEntryDetailsBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_depui_entry_details"; public PdbxDepuiEntryDetailsBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterDepDatasetId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "dep_dataset_id", this); } public StrColumnBuilder enterWwpdbSiteId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "wwpdb_site_id", this); } public StrColumnBuilder enterExperimentalMethods() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "experimental_methods", this); } public StrColumnBuilder enterRequestedAccessionTypes() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "requested_accession_types", this); } public StrColumnBuilder enterValidatedContactEmail() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "validated_contact_email", this); } public StrColumnBuilder enterValidatedIdentifierORCID() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "validated_identifier_ORCID", this); } public StrColumnBuilder enterCountry() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "country", this); } public StrColumnBuilder enterStructuralGenomicsFlag() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "structural_genomics_flag", this); } public StrColumnBuilder enterRelatedDatabaseName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "related_database_name", this); } public StrColumnBuilder enterRelatedDatabaseCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "related_database_code", this); } public StrColumnBuilder enterReplacePdbId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "replace_pdb_id", this); } } public static class PdbxDataProcessingStatusBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_data_processing_status"; public PdbxDataProcessingStatusBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterTaskName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "task_name", this); } public StrColumnBuilder enterStatus() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "status", this); } } public static class PdbxEntityInstanceFeatureBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_entity_instance_feature"; public PdbxEntityInstanceFeatureBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } public StrColumnBuilder enterFeatureType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "feature_type", this); } public StrColumnBuilder enterAuthAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_asym_id", this); } public StrColumnBuilder enterAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "asym_id", this); } public StrColumnBuilder enterAuthSeqNum() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_seq_num", this); } public IntColumnBuilder enterSeqNum() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "seq_num", this); } public StrColumnBuilder enterCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "comp_id", this); } public StrColumnBuilder enterAuthCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_comp_id", this); } public IntColumnBuilder enterOrdinal() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "ordinal", this); } } public static class PdbxEntitySrcGenDepositorInfoBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_entity_src_gen_depositor_info"; public PdbxEntitySrcGenDepositorInfoBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterSrcId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "src_id", this); } public StrColumnBuilder enterEntityId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entity_id", this); } public StrColumnBuilder enterSeqType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "seq_type", this); } public IntColumnBuilder enterBegSeqNum() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "beg_seq_num", this); } public IntColumnBuilder enterEndSeqNum() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "end_seq_num", this); } public StrColumnBuilder enterGeneSrcGene() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "gene_src_gene", this); } public StrColumnBuilder enterGeneSrcScientificName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "gene_src_scientific_name", this); } public StrColumnBuilder enterHostOrgGene() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "host_org_gene", this); } public StrColumnBuilder enterHostOrgScientificName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "host_org_scientific_name", this); } public StrColumnBuilder enterHostOrgStrain() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "host_org_strain", this); } public IntColumnBuilder enterGeneSrcNcbiTaxonomyId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "gene_src_ncbi_taxonomy_id", this); } public IntColumnBuilder enterHostOrgNcbiTaxonomyId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "host_org_ncbi_taxonomy_id", this); } public StrColumnBuilder enterHostOrgVectorType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "host_org_vector_type", this); } public StrColumnBuilder enterPlasmidName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "plasmid_name", this); } } public static class PdbxChemCompModelBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_chem_comp_model"; public PdbxChemCompModelBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "comp_id", this); } } public static class PdbxChemCompModelAtomBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_chem_comp_model_atom"; public PdbxChemCompModelAtomBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterAtomId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_id", this); } public IntColumnBuilder enterOrdinalId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "ordinal_id", this); } public StrColumnBuilder enterModelId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "model_id", this); } public IntColumnBuilder enterCharge() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "charge", this); } public FloatColumnBuilder enterModelCartnX() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "model_Cartn_x", this); } public FloatColumnBuilder enterModelCartnY() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "model_Cartn_y", this); } public FloatColumnBuilder enterModelCartnZ() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "model_Cartn_z", this); } public StrColumnBuilder enterTypeSymbol() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "type_symbol", this); } } public static class PdbxChemCompModelBondBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_chem_comp_model_bond"; public PdbxChemCompModelBondBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterAtomId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_id_1", this); } public StrColumnBuilder enterAtomId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_id_2", this); } public StrColumnBuilder enterModelId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "model_id", this); } public StrColumnBuilder enterValueOrder() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "value_order", this); } public IntColumnBuilder enterOrdinalId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "ordinal_id", this); } } public static class PdbxChemCompModelFeatureBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_chem_comp_model_feature"; public PdbxChemCompModelFeatureBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterModelId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "model_id", this); } public StrColumnBuilder enterFeatureName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "feature_name", this); } public StrColumnBuilder enterFeatureValue() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "feature_value", this); } } public static class PdbxChemCompModelDescriptorBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_chem_comp_model_descriptor"; public PdbxChemCompModelDescriptorBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterModelId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "model_id", this); } public StrColumnBuilder enterDescriptor() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "descriptor", this); } public StrColumnBuilder enterType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "type", this); } } public static class PdbxChemCompModelAuditBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_chem_comp_model_audit"; public PdbxChemCompModelAuditBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterModelId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "model_id", this); } public StrColumnBuilder enterDate() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "date", this); } public StrColumnBuilder enterAnnotator() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "annotator", this); } public StrColumnBuilder enterProcessingSite() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "processing_site", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } public StrColumnBuilder enterActionType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "action_type", this); } } public static class PdbxChemCompModelReferenceBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_chem_comp_model_reference"; public PdbxChemCompModelReferenceBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterModelId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "model_id", this); } public StrColumnBuilder enterDbName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "db_name", this); } public StrColumnBuilder enterDbCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "db_code", this); } } public static class PdbxViewCategoryGroupBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_view_category_group"; public PdbxViewCategoryGroupBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterViewGroupId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "view_group_id", this); } public StrColumnBuilder enterDescription() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "description", this); } } public static class PdbxViewCategoryBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_view_category"; public PdbxViewCategoryBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterViewGroupId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "view_group_id", this); } public StrColumnBuilder enterCategoryId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "category_id", this); } public StrColumnBuilder enterCategoryViewName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "category_view_name", this); } } public static class PdbxViewItemBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_view_item"; public PdbxViewItemBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterItemName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "item_name", this); } public StrColumnBuilder enterCategoryId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "category_id", this); } public StrColumnBuilder enterItemViewName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "item_view_name", this); } public StrColumnBuilder enterItemViewMandatoryCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "item_view_mandatory_code", this); } public StrColumnBuilder enterItemViewAllowAlternateValue() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "item_view_allow_alternate_value", this); } } public static class PdbxCoordBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_coord"; public PdbxCoordBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterEntryId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entry_id", this); } public StrColumnBuilder enterChainAtomsYP() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "chain_atoms_Y_P", this); } public StrColumnBuilder enterHydrogenAtomsYN() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "hydrogen_atoms_Y_N", this); } public StrColumnBuilder enterSolventAtomsYN() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "solvent_atoms_Y_N", this); } public StrColumnBuilder enterStructureFactorsYN() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "structure_factors_Y_N", this); } } public static class PdbxConnectBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_connect"; public PdbxConnectBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterResName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "res_name", this); } public StrColumnBuilder enterHetgroupName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "hetgroup_name", this); } public StrColumnBuilder enterFormul() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "formul", this); } public StrColumnBuilder enterHetgroupChemicalName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "hetgroup_chemical_name", this); } public StrColumnBuilder enterParentResidue() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "parent_residue", this); } public IntColumnBuilder enterFormalCharge() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "formal_charge", this); } public StrColumnBuilder enterClass1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "class_1", this); } public StrColumnBuilder enterClass2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "class_2", this); } public StrColumnBuilder enterType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "type", this); } public StrColumnBuilder enterStatus() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "status", this); } public StrColumnBuilder enterDate() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "date", this); } public StrColumnBuilder enterModifiedDate() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "modified_date", this); } } public static class PdbxConnectTypeBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_connect_type"; public PdbxConnectTypeBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterResName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "res_name", this); } public StrColumnBuilder enterNdbTokenType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "ndbTokenType", this); } public StrColumnBuilder enterModified() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "modified", this); } } public static class PdbxConnectModificationBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_connect_modification"; public PdbxConnectModificationBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterResName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "res_name", this); } public StrColumnBuilder enterModification() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "modification", this); } } public static class PdbxConnectAtomBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_connect_atom"; public PdbxConnectAtomBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterResName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "res_name", this); } public StrColumnBuilder enterAtomName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_name", this); } public StrColumnBuilder enterConnectTo() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "connect_to", this); } public StrColumnBuilder enterTypeSymbol() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "type_symbol", this); } public IntColumnBuilder enterCharge() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "charge", this); } public StrColumnBuilder enterBondType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "bond_type", this); } public IntColumnBuilder enterAlignPos() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "align_pos", this); } } public static class PdbxDatabasePDBMasterBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_database_PDB_master"; public PdbxDatabasePDBMasterBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterEntryId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entry_id", this); } public IntColumnBuilder enterNumRemark() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "num_remark", this); } public IntColumnBuilder enterNumFtnote() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "num_ftnote", this); } public IntColumnBuilder enterNumHet() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "num_het", this); } public IntColumnBuilder enterNumHelix() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "num_helix", this); } public IntColumnBuilder enterNumSheet() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "num_sheet", this); } public IntColumnBuilder enterNumTurn() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "num_turn", this); } public IntColumnBuilder enterNumSite() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "num_site", this); } public IntColumnBuilder enterNumTrans() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "num_trans", this); } public IntColumnBuilder enterNumCoord() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "num_coord", this); } public IntColumnBuilder enterNumTer() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "num_ter", this); } public IntColumnBuilder enterNumConect() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "num_conect", this); } public IntColumnBuilder enterNumSeqres() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "num_seqres", this); } } public static class PdbxDatabasePdbOmitBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_database_pdb_omit"; public PdbxDatabasePdbOmitBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterEntryId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entry_id", this); } public StrColumnBuilder enterRecordName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "record_name", this); } } public static class PdbxDbrefBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_dbref"; public PdbxDbrefBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterPdbIdCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdb_id_code", this); } public StrColumnBuilder enterChainId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "chain_id", this); } public StrColumnBuilder enterBeginResNumber() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "begin_res_number", this); } public StrColumnBuilder enterBeginInsCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "begin_ins_code", this); } public StrColumnBuilder enterEndResNumber() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "end_res_number", this); } public StrColumnBuilder enterEndInsCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "end_ins_code", this); } public StrColumnBuilder enterDatabaseName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "database_name", this); } public StrColumnBuilder enterDatabaseAccession() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "database_accession", this); } public StrColumnBuilder enterDatabaseIdCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "database_id_code", this); } public StrColumnBuilder enterDatabaseBeginResNumber() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "database_begin_res_number", this); } public StrColumnBuilder enterDatabaseBeginInsCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "database_begin_ins_code", this); } public StrColumnBuilder enterDatabaseEndResNumber() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "database_end_res_number", this); } public StrColumnBuilder enterDatabaseEndInsCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "database_end_ins_code", this); } } public static class PdbxDrugInfoBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_drug_info"; public PdbxDrugInfoBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "name", this); } public IntColumnBuilder enterNumPerAsymUnit() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "num_per_asym_unit", this); } public IntColumnBuilder enterNumOfWholeMolecule() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "num_of_whole_molecule", this); } public StrColumnBuilder enterSizeOfMoleculePerAsymUnit() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "size_of_molecule_per_asym_unit", this); } } public static class PdbxInhibitorInfoBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_inhibitor_info"; public PdbxInhibitorInfoBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "name", this); } public IntColumnBuilder enterNumPerAsymUnit() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "num_per_asym_unit", this); } } public static class PdbxIonInfoBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_ion_info"; public PdbxIonInfoBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "name", this); } public IntColumnBuilder enterNumbPerAsymUnit() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "numb_per_asym_unit", this); } } public static class PdbxHybridBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_hybrid"; public PdbxHybridBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterSugarName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "sugar_name", this); } public StrColumnBuilder enterStrandId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "strand_id", this); } public StrColumnBuilder enterResidueNames() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "residue_names", this); } } public static class PdbxNaStrandInfoBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_na_strand_info"; public PdbxNaStrandInfoBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public IntColumnBuilder enterNumOfNAStrandsPerAsymUnit() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "num_of_NA_strands_per_asym_unit", this); } public IntColumnBuilder enterNumOfNAStrandsPerBiolUnit() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "num_of_NA_strands_per_biol_unit", this); } public StrColumnBuilder enterFractNAStrandPerAsymUnit() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "fract_NA_strand_per_asym_unit", this); } } public static class PdbxNonstandardListBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_nonstandard_list"; public PdbxNonstandardListBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterAuthAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_asym_id", this); } public StrColumnBuilder enterAuthSeqId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_seq_id", this); } public StrColumnBuilder enterLabelAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label_asym_id", this); } public StrColumnBuilder enterLabelSeqNum() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label_seq_num", this); } public IntColumnBuilder enterLabelSeqId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "label_seq_id", this); } public StrColumnBuilder enterInsCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "ins_code", this); } public IntColumnBuilder enterNumberAtomsNh() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "number_atoms_nh", this); } } public static class PdbxPdbCompndBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_pdb_compnd"; public PdbxPdbCompndBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterText() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "text", this); } } public static class PdbxPdbSourceBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_pdb_source"; public PdbxPdbSourceBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterText() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "text", this); } } public static class PdbxProteinInfoBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_protein_info"; public PdbxProteinInfoBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "name", this); } public IntColumnBuilder enterNumPerAsymUnit() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "num_per_asym_unit", this); } } public static class PdbxSolventInfoBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_solvent_info"; public PdbxSolventInfoBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "name", this); } public IntColumnBuilder enterNumbPerAsymUnit() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "numb_per_asym_unit", this); } } public static class PdbxSourceBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_source"; public PdbxSourceBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterSrcMethod() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "src_method", this); } } public static class PdbxStructBiolFuncBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_struct_biol_func"; public PdbxStructBiolFuncBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterBiolId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "biol_id", this); } public StrColumnBuilder enterFunction() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "function", this); } } public static class PdbxStructPackGenBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_struct_pack_gen"; public PdbxStructPackGenBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "asym_id", this); } public StrColumnBuilder enterSymmetry() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "symmetry", this); } public FloatColumnBuilder enterColorRed() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "color_red", this); } public FloatColumnBuilder enterColorGreen() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "color_green", this); } public FloatColumnBuilder enterColorBlue() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "color_blue", this); } public IntColumnBuilder enterCrystalType() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "crystal_type", this); } public IntColumnBuilder enterPackingType() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "packing_type", this); } } public static class PdbxTrnaInfoBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_trna_info"; public PdbxTrnaInfoBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "name", this); } public IntColumnBuilder enterNumPerAsymUnit() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "num_per_asym_unit", this); } } public static class PdbxUnpairBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_unpair"; public PdbxUnpairBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterChainId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "chain_id", this); } public StrColumnBuilder enterResidueName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "residue_name", this); } public StrColumnBuilder enterResidueNumber() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "residue_number", this); } } public static class PdbxRefineLsRestrNcsBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_refine_ls_restr_ncs"; public PdbxRefineLsRestrNcsBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterDomId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "dom_id", this); } public StrColumnBuilder enterType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "type", this); } public IntColumnBuilder enterNumber() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "number", this); } public FloatColumnBuilder enterRmsDev() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "rms_dev", this); } public FloatColumnBuilder enterWeight() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "weight", this); } } public static class PdbxStructNcsVirusGenBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_struct_ncs_virus_gen"; public PdbxStructNcsVirusGenBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public IntColumnBuilder enterOperId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "oper_id", this); } public StrColumnBuilder enterAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "asym_id", this); } public StrColumnBuilder enterPdbChainId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdb_chain_id", this); } } public static class PdbxSequenceAnnotationBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_sequence_annotation"; public PdbxSequenceAnnotationBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterPdbChainId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdb_chain_id", this); } public StrColumnBuilder enterNcbiTaxid() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "ncbi_taxid", this); } } public static class PdbxPostProcessDetailsBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_post_process_details"; public PdbxPostProcessDetailsBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterEntryId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entry_id", this); } public StrColumnBuilder enterText() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "text", this); } public StrColumnBuilder enterSeqDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "seq_details", this); } } public static class PdbxPostProcessStatusBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_post_process_status"; public PdbxPostProcessStatusBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterEntryId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entry_id", this); } public StrColumnBuilder enterCycleId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "cycle_id", this); } public StrColumnBuilder enterDateBegin() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "date_begin", this); } public StrColumnBuilder enterDateEnd() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "date_end", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } public StrColumnBuilder enterAnnotator() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "annotator", this); } } public static class PdbxStructLinkBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_struct_link"; public PdbxStructLinkBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "type", this); } public StrColumnBuilder enterPtnr1LabelAltId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "ptnr1_label_alt_id", this); } public StrColumnBuilder enterPtnr1LabelAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "ptnr1_label_asym_id", this); } public StrColumnBuilder enterPtnr1LabelAtomId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "ptnr1_label_atom_id", this); } public StrColumnBuilder enterPtnr1LabelCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "ptnr1_label_comp_id", this); } public IntColumnBuilder enterPtnr1LabelSeqId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "ptnr1_label_seq_id", this); } public StrColumnBuilder enterPtnr1LabelInsCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "ptnr1_label_ins_code", this); } public StrColumnBuilder enterPtnr1Symmetry() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "ptnr1_symmetry", this); } public StrColumnBuilder enterPtnr2LabelAltId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "ptnr2_label_alt_id", this); } public StrColumnBuilder enterPtnr2LabelAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "ptnr2_label_asym_id", this); } public StrColumnBuilder enterPtnr2LabelAtomId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "ptnr2_label_atom_id", this); } public StrColumnBuilder enterPtnr2LabelCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "ptnr2_label_comp_id", this); } public IntColumnBuilder enterPtnr2LabelSeqId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "ptnr2_label_seq_id", this); } public StrColumnBuilder enterPtnr2LabelInsCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "ptnr2_label_ins_code", this); } public StrColumnBuilder enterPtnr2Symmetry() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "ptnr2_symmetry", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } public FloatColumnBuilder enterPdbxDistValue() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pdbx_dist_value", this); } } public static class PdbxMissingResidueListBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_missing_residue_list"; public PdbxMissingResidueListBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterPdbModelId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "pdb_model_id", this); } public StrColumnBuilder enterPdbChainId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdb_chain_id", this); } public StrColumnBuilder enterPdbResidueName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdb_residue_name", this); } public StrColumnBuilder enterPdbResidueNumber() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdb_residue_number", this); } public StrColumnBuilder enterPdbInsertionCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdb_insertion_code", this); } public IntColumnBuilder enterLabelSeqId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "label_seq_id", this); } } public static class PdbxDataProcessingCellBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_data_processing_cell"; public PdbxDataProcessingCellBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterEntryId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entry_id", this); } public FloatColumnBuilder enterA() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "a", this); } public FloatColumnBuilder enterATolerance() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "a_tolerance", this); } public FloatColumnBuilder enterB() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "b", this); } public FloatColumnBuilder enterBTolerance() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "b_tolerance", this); } public FloatColumnBuilder enterC() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "c", this); } public FloatColumnBuilder enterCTolerance() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "c_tolerance", this); } public FloatColumnBuilder enterAlpha() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "alpha", this); } public FloatColumnBuilder enterAlphaTolerance() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "alpha_tolerance", this); } public FloatColumnBuilder enterBeta() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "beta", this); } public FloatColumnBuilder enterBetaTolerance() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "beta_tolerance", this); } public FloatColumnBuilder enterGamma() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "gamma", this); } public FloatColumnBuilder enterGammaTolerance() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "gamma_tolerance", this); } public FloatColumnBuilder enterVolume() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "volume", this); } public FloatColumnBuilder enterMosaicity() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "mosaicity", this); } public StrColumnBuilder enterResolutionRange() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "resolution_range", this); } public StrColumnBuilder enterSpaceGroup() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "space_group", this); } } public static class PdbxDataProcessingReflnsBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_data_processing_reflns"; public PdbxDataProcessingReflnsBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterEntryId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entry_id", this); } public IntColumnBuilder enterNumberAll() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "number_all", this); } public IntColumnBuilder enterNumberMarkedReject() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "number_marked_reject", this); } public FloatColumnBuilder enterPercentMarkedReject() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "percent_marked_reject", this); } public FloatColumnBuilder enterPercentRejected() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "percent_rejected", this); } public FloatColumnBuilder enterRFactorAllLinear() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "R_factor_all_linear", this); } } public static class PdbxDataProcessingDetectorBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_data_processing_detector"; public PdbxDataProcessingDetectorBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterEntryId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entry_id", this); } public StrColumnBuilder enterName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "name", this); } public FloatColumnBuilder enterWavelength() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "wavelength", this); } public FloatColumnBuilder enterPolarization() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "polarization", this); } public FloatColumnBuilder enterBeamPositionX() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "beam_position_x", this); } public FloatColumnBuilder enterBeamPositionY() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "beam_position_y", this); } public FloatColumnBuilder enterCassetteRotX() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "cassette_rot_x", this); } public FloatColumnBuilder enterCassetteRotY() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "cassette_rot_y", this); } public FloatColumnBuilder enterCassetteRotZ() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "cassette_rot_z", this); } public FloatColumnBuilder enterScaleY() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "scale_y", this); } public FloatColumnBuilder enterSkew() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "skew", this); } public FloatColumnBuilder enterCrossfireX() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "crossfire_x", this); } public FloatColumnBuilder enterCrossfireY() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "crossfire_y", this); } public FloatColumnBuilder enterCrossfireXy() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "crossfire_xy", this); } public StrColumnBuilder enterDate() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "date", this); } public StrColumnBuilder enterExperimentor() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "experimentor", this); } public StrColumnBuilder enterCrystalDataId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "crystal_data_id", this); } public StrColumnBuilder enterProcessingPath() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "processing_path", this); } public StrColumnBuilder enterProcessingFiles() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "processing_files", this); } } public static class PdbxChemCompNonstandardBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_chem_comp_nonstandard"; public PdbxChemCompNonstandardBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "comp_id", this); } public StrColumnBuilder enterType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "type", this); } } public static class PdbxEntityPolyProteinClassBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_entity_poly_protein_class"; public PdbxEntityPolyProteinClassBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterEntityId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entity_id", this); } public StrColumnBuilder enterClazz() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "class", this); } } public static class PdbxEntityNameTaxonomyTreeBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_entity_name_taxonomy_tree"; public PdbxEntityNameTaxonomyTreeBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterParentId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "parent_id", this); } } public static class PdbxEntityNameTaxonomyBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_entity_name_taxonomy"; public PdbxEntityNameTaxonomyBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "name", this); } public StrColumnBuilder enterNameType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "name_type", this); } } public static class PdbxEntityNameInstanceBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_entity_name_instance"; public PdbxEntityNameInstanceBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "name", this); } public StrColumnBuilder enterPdbId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdb_id", this); } public StrColumnBuilder enterRcsbId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "rcsb_id", this); } public StrColumnBuilder enterEntityId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entity_id", this); } public StrColumnBuilder enterPdbChainId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdb_chain_id", this); } public StrColumnBuilder enterPdbMolId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdb_mol_id", this); } } public static class PdbxTableinfoBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_tableinfo"; public PdbxTableinfoBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterTablename() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "tablename", this); } public StrColumnBuilder enterDescription() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "description", this); } public IntColumnBuilder enterType() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "type", this); } public IntColumnBuilder enterTableSerialNo() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "table_serial_no", this); } public StrColumnBuilder enterGroupName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "group_name", this); } public IntColumnBuilder enterWWWSelectionCriteria() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "WWW_Selection_Criteria", this); } public IntColumnBuilder enterWWWReportCriteria() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "WWW_Report_Criteria", this); } } public static class PdbxColumninfoBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_columninfo"; public PdbxColumninfoBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterColumnname() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "columnname", this); } public StrColumnBuilder enterTablename() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "tablename", this); } public StrColumnBuilder enterDescription() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "description", this); } public StrColumnBuilder enterExample() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "example", this); } public IntColumnBuilder enterType() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "type", this); } public IntColumnBuilder enterTableSerialNo() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "table_serial_no", this); } public IntColumnBuilder enterColumnSerialNo() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "column_serial_no", this); } public IntColumnBuilder enterWWWSelectionCriteria() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "WWW_Selection_Criteria", this); } public IntColumnBuilder enterWWWReportCriteria() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "WWW_Report_Criteria", this); } } public static class PdbxValAngleBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_val_angle"; public PdbxValAngleBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public IntColumnBuilder enterModelId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "model_id", this); } public StrColumnBuilder enterAuthAsymId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_asym_id_1", this); } public StrColumnBuilder enterAuthAtomId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_atom_id_1", this); } public StrColumnBuilder enterAuthCompId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_comp_id_1", this); } public StrColumnBuilder enterAuthSeqId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_seq_id_1", this); } public StrColumnBuilder enterAuthAtomId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_atom_id_2", this); } public StrColumnBuilder enterAuthAsymId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_asym_id_2", this); } public StrColumnBuilder enterAuthCompId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_comp_id_2", this); } public StrColumnBuilder enterAuthSeqId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_seq_id_2", this); } public StrColumnBuilder enterAuthAtomId3() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_atom_id_3", this); } public StrColumnBuilder enterAuthAsymId3() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_asym_id_3", this); } public StrColumnBuilder enterAuthCompId3() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_comp_id_3", this); } public StrColumnBuilder enterAuthSeqId3() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_seq_id_3", this); } public StrColumnBuilder enterAuthPDBInsertId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_PDB_insert_id_1", this); } public StrColumnBuilder enterAuthPDBInsertId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_PDB_insert_id_2", this); } public StrColumnBuilder enterAuthPDBInsertId3() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_PDB_insert_id_3", this); } public StrColumnBuilder enterLabelAltId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label_alt_id_1", this); } public StrColumnBuilder enterLabelAsymId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label_asym_id_1", this); } public StrColumnBuilder enterLabelAtomId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label_atom_id_1", this); } public StrColumnBuilder enterLabelCompId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label_comp_id_1", this); } public IntColumnBuilder enterLabelSeqId1() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "label_seq_id_1", this); } public StrColumnBuilder enterLabelAltId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label_alt_id_2", this); } public StrColumnBuilder enterLabelAsymId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label_asym_id_2", this); } public StrColumnBuilder enterLabelAtomId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label_atom_id_2", this); } public StrColumnBuilder enterLabelCompId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label_comp_id_2", this); } public IntColumnBuilder enterLabelSeqId2() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "label_seq_id_2", this); } public StrColumnBuilder enterLabelAltId3() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label_alt_id_3", this); } public StrColumnBuilder enterLabelAsymId3() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label_asym_id_3", this); } public StrColumnBuilder enterLabelAtomId3() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label_atom_id_3", this); } public StrColumnBuilder enterLabelCompId3() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label_comp_id_3", this); } public IntColumnBuilder enterLabelSeqId3() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "label_seq_id_3", this); } public FloatColumnBuilder enterAngle() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "angle", this); } public FloatColumnBuilder enterAngleDeviation() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "angle_deviation", this); } } public static class PdbxValBondBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_val_bond"; public PdbxValBondBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public IntColumnBuilder enterModelId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "model_id", this); } public StrColumnBuilder enterAuthAsymId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_asym_id_1", this); } public StrColumnBuilder enterAuthAtomId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_atom_id_1", this); } public StrColumnBuilder enterAuthCompId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_comp_id_1", this); } public StrColumnBuilder enterAuthSeqId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_seq_id_1", this); } public StrColumnBuilder enterAuthAtomId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_atom_id_2", this); } public StrColumnBuilder enterAuthAsymId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_asym_id_2", this); } public StrColumnBuilder enterAuthCompId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_comp_id_2", this); } public StrColumnBuilder enterAuthSeqId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_seq_id_2", this); } public StrColumnBuilder enterAuthPDBInsertId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_PDB_insert_id_1", this); } public StrColumnBuilder enterAuthPDBInsertId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_PDB_insert_id_2", this); } public StrColumnBuilder enterLabelAltId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label_alt_id_1", this); } public StrColumnBuilder enterLabelAsymId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label_asym_id_1", this); } public StrColumnBuilder enterLabelAtomId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label_atom_id_1", this); } public StrColumnBuilder enterLabelCompId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label_comp_id_1", this); } public IntColumnBuilder enterLabelSeqId1() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "label_seq_id_1", this); } public StrColumnBuilder enterLabelAltId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label_alt_id_2", this); } public StrColumnBuilder enterLabelAsymId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label_asym_id_2", this); } public StrColumnBuilder enterLabelAtomId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label_atom_id_2", this); } public StrColumnBuilder enterLabelCompId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label_comp_id_2", this); } public IntColumnBuilder enterLabelSeqId2() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "label_seq_id_2", this); } public FloatColumnBuilder enterBond() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "bond", this); } public FloatColumnBuilder enterBondDeviation() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "bond_deviation", this); } } public static class PdbxValContactBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_val_contact"; public PdbxValContactBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public IntColumnBuilder enterModelId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "model_id", this); } public StrColumnBuilder enterAuthAsymId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_asym_id_1", this); } public StrColumnBuilder enterAuthAtomId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_atom_id_1", this); } public StrColumnBuilder enterAuthCompId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_comp_id_1", this); } public StrColumnBuilder enterAuthSeqId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_seq_id_1", this); } public StrColumnBuilder enterAuthAtomId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_atom_id_2", this); } public StrColumnBuilder enterAuthAsymId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_asym_id_2", this); } public StrColumnBuilder enterAuthCompId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_comp_id_2", this); } public StrColumnBuilder enterAuthSeqId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_seq_id_2", this); } public StrColumnBuilder enterAuthPDBInsertId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_PDB_insert_id_1", this); } public StrColumnBuilder enterAuthPDBInsertId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_PDB_insert_id_2", this); } public StrColumnBuilder enterLabelAltId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label_alt_id_1", this); } public StrColumnBuilder enterLabelAsymId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label_asym_id_1", this); } public StrColumnBuilder enterLabelAtomId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label_atom_id_1", this); } public StrColumnBuilder enterLabelCompId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label_comp_id_1", this); } public IntColumnBuilder enterLabelSeqId1() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "label_seq_id_1", this); } public StrColumnBuilder enterLabelAltId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label_alt_id_2", this); } public StrColumnBuilder enterLabelAsymId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label_asym_id_2", this); } public StrColumnBuilder enterLabelAtomId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label_atom_id_2", this); } public StrColumnBuilder enterLabelCompId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label_comp_id_2", this); } public IntColumnBuilder enterLabelSeqId2() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "label_seq_id_2", this); } public FloatColumnBuilder enterDist() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "dist", this); } } public static class PdbxValSymContactBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_val_sym_contact"; public PdbxValSymContactBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public IntColumnBuilder enterModelId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "model_id", this); } public StrColumnBuilder enterAuthAsymId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_asym_id_1", this); } public StrColumnBuilder enterAuthAtomId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_atom_id_1", this); } public StrColumnBuilder enterAuthCompId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_comp_id_1", this); } public StrColumnBuilder enterAuthSeqId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_seq_id_1", this); } public StrColumnBuilder enterAuthAtomId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_atom_id_2", this); } public StrColumnBuilder enterAuthAsymId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_asym_id_2", this); } public StrColumnBuilder enterAuthCompId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_comp_id_2", this); } public StrColumnBuilder enterAuthSeqId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_seq_id_2", this); } public StrColumnBuilder enterAuthPDBInsertId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_PDB_insert_id_1", this); } public StrColumnBuilder enterAuthPDBInsertId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_PDB_insert_id_2", this); } public StrColumnBuilder enterLabelAltId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label_alt_id_1", this); } public StrColumnBuilder enterLabelAsymId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label_asym_id_1", this); } public StrColumnBuilder enterLabelAtomId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label_atom_id_1", this); } public StrColumnBuilder enterLabelCompId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label_comp_id_1", this); } public IntColumnBuilder enterLabelSeqId1() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "label_seq_id_1", this); } public StrColumnBuilder enterLabelAltId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label_alt_id_2", this); } public StrColumnBuilder enterLabelAsymId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label_asym_id_2", this); } public StrColumnBuilder enterLabelAtomId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label_atom_id_2", this); } public StrColumnBuilder enterLabelCompId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label_comp_id_2", this); } public IntColumnBuilder enterLabelSeqId2() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "label_seq_id_2", this); } public StrColumnBuilder enterSiteSymmetry1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "site_symmetry_1", this); } public StrColumnBuilder enterSiteSymmetry2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "site_symmetry_2", this); } public FloatColumnBuilder enterDist() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "dist", this); } } public static class PdbxRmchOutlierBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_rmch_outlier"; public PdbxRmchOutlierBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public IntColumnBuilder enterModelId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "model_id", this); } public StrColumnBuilder enterAuthAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_asym_id", this); } public StrColumnBuilder enterAuthCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_comp_id", this); } public StrColumnBuilder enterAuthSeqId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_seq_id", this); } public StrColumnBuilder enterAuthPDBInsertId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_PDB_insert_id", this); } public StrColumnBuilder enterLabelAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label_asym_id", this); } public StrColumnBuilder enterLabelCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label_comp_id", this); } public IntColumnBuilder enterLabelSeqId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "label_seq_id", this); } public FloatColumnBuilder enterPhi() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "phi", this); } public FloatColumnBuilder enterPsi() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "psi", this); } } public static class PdbxMissingAtomPolyBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_missing_atom_poly"; public PdbxMissingAtomPolyBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public IntColumnBuilder enterModelId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "model_id", this); } public StrColumnBuilder enterAuthAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_asym_id", this); } public StrColumnBuilder enterAuthCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_comp_id", this); } public StrColumnBuilder enterAuthSeqId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_seq_id", this); } public StrColumnBuilder enterAuthPDBInsertId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_PDB_insert_id", this); } public StrColumnBuilder enterLabelAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label_asym_id", this); } public StrColumnBuilder enterLabelCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label_comp_id", this); } public IntColumnBuilder enterLabelSeqId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "label_seq_id", this); } public StrColumnBuilder enterAtomName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_name", this); } } public static class PdbxMissingAtomNonpolyBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_missing_atom_nonpoly"; public PdbxMissingAtomNonpolyBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public IntColumnBuilder enterModelId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "model_id", this); } public StrColumnBuilder enterAuthAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_asym_id", this); } public StrColumnBuilder enterAuthCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_comp_id", this); } public StrColumnBuilder enterAuthSeqId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_seq_id", this); } public StrColumnBuilder enterAuthPDBInsertId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_PDB_insert_id", this); } public StrColumnBuilder enterLabelAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label_asym_id", this); } public StrColumnBuilder enterLabelCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label_comp_id", this); } public StrColumnBuilder enterAtomName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_name", this); } } public static class PdbxValChiralBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_val_chiral"; public PdbxValChiralBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public IntColumnBuilder enterModelId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "model_id", this); } public StrColumnBuilder enterAuthAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_asym_id", this); } public StrColumnBuilder enterAuthCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_comp_id", this); } public StrColumnBuilder enterAuthSeqId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_seq_id", this); } public StrColumnBuilder enterAuthPDBInsertId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_PDB_insert_id", this); } public StrColumnBuilder enterLabelAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label_asym_id", this); } public StrColumnBuilder enterLabelCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label_comp_id", this); } public IntColumnBuilder enterLabelSeqId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "label_seq_id", this); } public StrColumnBuilder enterChiralCenterAtomName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "chiral_center_atom_name", this); } public StrColumnBuilder enterChiralNeighborAtomName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "chiral_neighbor_atom_name", this); } public StrColumnBuilder enterChiralCenterAtomAltId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "chiral_center_atom_alt_id", this); } public StrColumnBuilder enterChiralNeighborAtomAltId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "chiral_neighbor_atom_alt_id", this); } } public static class PdbxAtlasBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_atlas"; public PdbxAtlasBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterEntryId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entry_id", this); } public IntColumnBuilder enterPageId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "page_id", this); } public StrColumnBuilder enterPageName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "page_name", this); } } public static class PdbxSummaryFlagsBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_summary_flags"; public PdbxSummaryFlagsBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterEntryId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entry_id", this); } public StrColumnBuilder enterFlagId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "flag_id", this); } public StrColumnBuilder enterFlagValue() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "flag_value", this); } } public static class PdbxEntityFuncBindModeBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_entity_func_bind_mode"; public PdbxEntityFuncBindModeBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterDomainId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "domain_id", this); } public StrColumnBuilder enterEntityId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entity_id", this); } public StrColumnBuilder enterProteinBindsTo() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "protein_binds_to", this); } public StrColumnBuilder enterType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "type", this); } } public static class PdbxEntityFuncEnzymeBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_entity_func_enzyme"; public PdbxEntityFuncEnzymeBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterBindModeId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "bind_mode_id", this); } public StrColumnBuilder enterType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "type", this); } } public static class PdbxEntityFuncRegulatoryBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_entity_func_regulatory"; public PdbxEntityFuncRegulatoryBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterBindModeId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "bind_mode_id", this); } public StrColumnBuilder enterType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "type", this); } } public static class PdbxEntityFuncStructuralBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_entity_func_structural"; public PdbxEntityFuncStructuralBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterBindModeId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "bind_mode_id", this); } public StrColumnBuilder enterType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "type", this); } } public static class PdbxEntityFuncOtherBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_entity_func_other"; public PdbxEntityFuncOtherBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterBindModeId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "bind_mode_id", this); } public StrColumnBuilder enterType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "type", this); } } public static class PdbxEntityPolyDomainBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_entity_poly_domain"; public PdbxEntityPolyDomainBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterEntityId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entity_id", this); } public StrColumnBuilder enterBeginMonId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "begin_mon_id", this); } public IntColumnBuilder enterBeginSeqNum() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "begin_seq_num", this); } public StrColumnBuilder enterEndMonId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "end_mon_id", this); } public IntColumnBuilder enterEndSeqNum() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "end_seq_num", this); } } public static class PdbxNaStructKeywdsBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_na_struct_keywds"; public PdbxNaStructKeywdsBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterEntryId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entry_id", this); } public StrColumnBuilder enterConformationType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "conformation_type", this); } public StrColumnBuilder enterStrandDescription() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "strand_description", this); } public StrColumnBuilder enterSpecialFeature() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "special_feature", this); } } public static class PdbxEntityPolyNaTypeBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_entity_poly_na_type"; public PdbxEntityPolyNaTypeBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterEntityId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entity_id", this); } public StrColumnBuilder enterType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "type", this); } } public static class PdbxEntityPolyNaNonstandardBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_entity_poly_na_nonstandard"; public PdbxEntityPolyNaNonstandardBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterEntityId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entity_id", this); } public StrColumnBuilder enterFeature() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "feature", this); } } public static class PdbxVirtualAngleBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_virtual_angle"; public PdbxVirtualAngleBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterModelId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "model_id", this); } public StrColumnBuilder enterAtomSiteId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_id_1", this); } public StrColumnBuilder enterAtomSiteLabelAltId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_label_alt_id_1", this); } public StrColumnBuilder enterAtomSiteLabelAtomId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_label_atom_id_1", this); } public StrColumnBuilder enterAtomSiteLabelCompId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_label_comp_id_1", this); } public IntColumnBuilder enterAtomSiteLabelSeqId1() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_label_seq_id_1", this); } public StrColumnBuilder enterAtomSiteLabelAsymId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_label_asym_id_1", this); } public StrColumnBuilder enterAtomSiteId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_id_2", this); } public StrColumnBuilder enterAtomSiteLabelAltId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_label_alt_id_2", this); } public StrColumnBuilder enterAtomSiteLabelAtomId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_label_atom_id_2", this); } public StrColumnBuilder enterAtomSiteLabelCompId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_label_comp_id_2", this); } public IntColumnBuilder enterAtomSiteLabelSeqId2() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_label_seq_id_2", this); } public StrColumnBuilder enterAtomSiteLabelAsymId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_label_asym_id_2", this); } public StrColumnBuilder enterAtomSiteId3() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_id_3", this); } public StrColumnBuilder enterAtomSiteLabelAltId3() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_label_alt_id_3", this); } public StrColumnBuilder enterAtomSiteLabelAtomId3() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_label_atom_id_3", this); } public StrColumnBuilder enterAtomSiteLabelCompId3() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_label_comp_id_3", this); } public IntColumnBuilder enterAtomSiteLabelSeqId3() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_label_seq_id_3", this); } public StrColumnBuilder enterAtomSiteLabelAsymId3() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_label_asym_id_3", this); } public StrColumnBuilder enterAtomSiteAuthAsymId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_auth_asym_id_1", this); } public StrColumnBuilder enterAtomSiteAuthAtomId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_auth_atom_id_1", this); } public StrColumnBuilder enterAtomSiteAuthCompId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_auth_comp_id_1", this); } public StrColumnBuilder enterAtomSiteAuthSeqId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_auth_seq_id_1", this); } public StrColumnBuilder enterAtomSiteAuthAtomId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_auth_atom_id_2", this); } public StrColumnBuilder enterAtomSiteAuthAsymId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_auth_asym_id_2", this); } public StrColumnBuilder enterAtomSiteAuthCompId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_auth_comp_id_2", this); } public StrColumnBuilder enterAtomSiteAuthSeqId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_auth_seq_id_2", this); } public StrColumnBuilder enterAtomSiteAuthAtomId3() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_auth_atom_id_3", this); } public StrColumnBuilder enterAtomSiteAuthAsymId3() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_auth_asym_id_3", this); } public StrColumnBuilder enterAtomSiteAuthCompId3() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_auth_comp_id_3", this); } public StrColumnBuilder enterAtomSiteAuthSeqId3() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_auth_seq_id_3", this); } public StrColumnBuilder enterSiteSymmetry1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "site_symmetry_1", this); } public StrColumnBuilder enterSiteSymmetry2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "site_symmetry_2", this); } public StrColumnBuilder enterSiteSymmetry3() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "site_symmetry_3", this); } public FloatColumnBuilder enterValue() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "value", this); } public FloatColumnBuilder enterValueEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "value_esd", this); } } public static class PdbxVirtualBondBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_virtual_bond"; public PdbxVirtualBondBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterModelId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "model_id", this); } public StrColumnBuilder enterAtomSiteId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_id_1", this); } public StrColumnBuilder enterAtomSiteLabelAltId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_label_alt_id_1", this); } public StrColumnBuilder enterAtomSiteLabelAtomId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_label_atom_id_1", this); } public StrColumnBuilder enterAtomSiteLabelCompId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_label_comp_id_1", this); } public IntColumnBuilder enterAtomSiteLabelSeqId1() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_label_seq_id_1", this); } public StrColumnBuilder enterAtomSiteLabelAsymId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_label_asym_id_1", this); } public StrColumnBuilder enterAtomSiteId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_id_2", this); } public StrColumnBuilder enterAtomSiteLabelAltId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_label_alt_id_2", this); } public StrColumnBuilder enterAtomSiteLabelAtomId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_label_atom_id_2", this); } public StrColumnBuilder enterAtomSiteLabelCompId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_label_comp_id_2", this); } public IntColumnBuilder enterAtomSiteLabelSeqId2() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_label_seq_id_2", this); } public StrColumnBuilder enterAtomSiteLabelAsymId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_label_asym_id_2", this); } public StrColumnBuilder enterAtomSiteAuthAtomId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_auth_atom_id_1", this); } public StrColumnBuilder enterAtomSiteAuthAsymId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_auth_asym_id_1", this); } public StrColumnBuilder enterAtomSiteAuthCompId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_auth_comp_id_1", this); } public StrColumnBuilder enterAtomSiteAuthSeqId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_auth_seq_id_1", this); } public StrColumnBuilder enterAtomSiteAuthAtomId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_auth_atom_id_2", this); } public StrColumnBuilder enterAtomSiteAuthAsymId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_auth_asym_id_2", this); } public StrColumnBuilder enterAtomSiteAuthCompId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_auth_comp_id_2", this); } public IntColumnBuilder enterAtomSiteAuthSeqId2() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_auth_seq_id_2", this); } public FloatColumnBuilder enterDist() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "dist", this); } public FloatColumnBuilder enterDistEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "dist_esd", this); } public StrColumnBuilder enterSiteSymmetry1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "site_symmetry_1", this); } public StrColumnBuilder enterSiteSymmetry2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "site_symmetry_2", this); } } public static class PdbxVirtualTorsionBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_virtual_torsion"; public PdbxVirtualTorsionBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterModelId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "model_id", this); } public StrColumnBuilder enterAtomSiteId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_id_1", this); } public StrColumnBuilder enterAtomSiteLabelAltId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_label_alt_id_1", this); } public StrColumnBuilder enterAtomSiteLabelAtomId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_label_atom_id_1", this); } public StrColumnBuilder enterAtomSiteLabelCompId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_label_comp_id_1", this); } public IntColumnBuilder enterAtomSiteLabelSeqId1() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_label_seq_id_1", this); } public StrColumnBuilder enterAtomSiteLabelAsymId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_label_asym_id_1", this); } public StrColumnBuilder enterAtomSiteId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_id_2", this); } public StrColumnBuilder enterAtomSiteLabelAltId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_label_alt_id_2", this); } public StrColumnBuilder enterAtomSiteLabelAtomId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_label_atom_id_2", this); } public StrColumnBuilder enterAtomSiteLabelCompId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_label_comp_id_2", this); } public IntColumnBuilder enterAtomSiteLabelSeqId2() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_label_seq_id_2", this); } public StrColumnBuilder enterAtomSiteLabelAsymId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_label_asym_id_2", this); } public StrColumnBuilder enterAtomSiteId3() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_id_3", this); } public StrColumnBuilder enterAtomSiteLabelAltId3() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_label_alt_id_3", this); } public StrColumnBuilder enterAtomSiteLabelAtomId3() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_label_atom_id_3", this); } public StrColumnBuilder enterAtomSiteLabelCompId3() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_label_comp_id_3", this); } public IntColumnBuilder enterAtomSiteLabelSeqId3() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_label_seq_id_3", this); } public StrColumnBuilder enterAtomSiteLabelAsymId3() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_label_asym_id_3", this); } public StrColumnBuilder enterAtomSiteId4() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_id_4", this); } public StrColumnBuilder enterAtomSiteLabelAltId4() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_label_alt_id_4", this); } public StrColumnBuilder enterAtomSiteLabelAtomId4() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_label_atom_id_4", this); } public StrColumnBuilder enterAtomSiteLabelCompId4() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_label_comp_id_4", this); } public IntColumnBuilder enterAtomSiteLabelSeqId4() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_label_seq_id_4", this); } public StrColumnBuilder enterAtomSiteLabelAsymId4() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_label_asym_id_4", this); } public StrColumnBuilder enterAtomSiteAuthAtomId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_auth_atom_id_1", this); } public StrColumnBuilder enterAtomSiteAuthAsymId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_auth_asym_id_1", this); } public StrColumnBuilder enterAtomSiteAuthCompId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_auth_comp_id_1", this); } public StrColumnBuilder enterAtomSiteAuthSeqId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_auth_seq_id_1", this); } public StrColumnBuilder enterAtomSiteAuthAtomId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_auth_atom_id_2", this); } public StrColumnBuilder enterAtomSiteAuthAsymId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_auth_asym_id_2", this); } public StrColumnBuilder enterAtomSiteAuthCompId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_auth_comp_id_2", this); } public StrColumnBuilder enterAtomSiteAuthSeqId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_auth_seq_id_2", this); } public StrColumnBuilder enterAtomSiteAuthAtomId3() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_auth_atom_id_3", this); } public StrColumnBuilder enterAtomSiteAuthAsymId3() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_auth_asym_id_3", this); } public StrColumnBuilder enterAtomSiteAuthCompId3() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_auth_comp_id_3", this); } public StrColumnBuilder enterAtomSiteAuthSeqId3() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_auth_seq_id_3", this); } public StrColumnBuilder enterAtomSiteAuthAtomId4() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_auth_atom_id_4", this); } public StrColumnBuilder enterAtomSiteAuthAsymId4() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_auth_asym_id_4", this); } public StrColumnBuilder enterAtomSiteAuthCompId4() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_auth_comp_id_4", this); } public StrColumnBuilder enterAtomSiteAuthSeqId4() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_site_auth_seq_id_4", this); } public StrColumnBuilder enterSiteSymmetry1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "site_symmetry_1", this); } public StrColumnBuilder enterSiteSymmetry2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "site_symmetry_2", this); } public StrColumnBuilder enterSiteSymmetry3() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "site_symmetry_3", this); } public StrColumnBuilder enterSiteSymmetry4() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "site_symmetry_4", this); } public FloatColumnBuilder enterValue() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "value", this); } public FloatColumnBuilder enterValueEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "value_esd", this); } } public static class PdbxSequencePatternBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_sequence_pattern"; public PdbxSequencePatternBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterLabelAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label_asym_id", this); } public StrColumnBuilder enterAuthAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_asym_id", this); } public IntColumnBuilder enterPatternCount() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "pattern_count", this); } public StrColumnBuilder enterSequencePattern() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "sequence_pattern", this); } } public static class PdbxStereochemistryBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_stereochemistry"; public PdbxStereochemistryBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public IntColumnBuilder enterModelId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "model_id", this); } public StrColumnBuilder enterAuthAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_asym_id", this); } public StrColumnBuilder enterLabelAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label_asym_id", this); } public StrColumnBuilder enterLabelCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label_comp_id", this); } public StrColumnBuilder enterAuthSeqId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_seq_id", this); } public IntColumnBuilder enterLabelSeqId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "label_seq_id", this); } public StrColumnBuilder enterLabelAtomId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label_atom_id", this); } public StrColumnBuilder enterLabelAltId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label_alt_id", this); } public StrColumnBuilder enterLabelAtomIdU() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label_atom_id_u", this); } public StrColumnBuilder enterLabelAltIdU() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label_alt_id_u", this); } public StrColumnBuilder enterLabelAtomIdV() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label_atom_id_v", this); } public StrColumnBuilder enterLabelAltIdV() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label_alt_id_v", this); } public StrColumnBuilder enterLabelAtomIdW() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label_atom_id_w", this); } public StrColumnBuilder enterLabelAltIdW() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label_alt_id_w", this); } public FloatColumnBuilder enterVolume3() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "volume3", this); } public FloatColumnBuilder enterAngleOutOfPlane() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "angle_out_of_plane", this); } } public static class PdbxRmsDevsCovalentBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_rms_devs_covalent"; public PdbxRmsDevsCovalentBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterEntryId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entry_id", this); } public FloatColumnBuilder enterRmsBonds() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "rms_bonds", this); } public IntColumnBuilder enterNumBonds() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "num_bonds", this); } public FloatColumnBuilder enterRmsBondsBase() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "rms_bonds_base", this); } public IntColumnBuilder enterNumBondsBase() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "num_bonds_base", this); } public FloatColumnBuilder enterRmsBondsSugar() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "rms_bonds_sugar", this); } public IntColumnBuilder enterNumBondsSugar() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "num_bonds_sugar", this); } public FloatColumnBuilder enterRmsBondsPhosphate() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "rms_bonds_phosphate", this); } public IntColumnBuilder enterNumBondsPhosphate() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "num_bonds_phosphate", this); } public FloatColumnBuilder enterRmsAngles() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "rms_angles", this); } public IntColumnBuilder enterNumAngles() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "num_angles", this); } public FloatColumnBuilder enterRmsAnglesBase() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "rms_angles_base", this); } public IntColumnBuilder enterNumAnglesBase() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "num_angles_base", this); } public FloatColumnBuilder enterRmsAnglesSugar() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "rms_angles_sugar", this); } public IntColumnBuilder enterNumAnglesSugar() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "num_angles_sugar", this); } public FloatColumnBuilder enterRmsAnglesPhosphate() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "rms_angles_phosphate", this); } public IntColumnBuilder enterNumAnglesPhosphate() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "num_angles_phosphate", this); } } public static class PdbxRmsDevsCovByMonomerBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_rms_devs_cov_by_monomer"; public PdbxRmsDevsCovByMonomerBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public IntColumnBuilder enterModelId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "model_id", this); } public StrColumnBuilder enterAuthAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_asym_id", this); } public StrColumnBuilder enterLabelAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label_asym_id", this); } public StrColumnBuilder enterLabelCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label_comp_id", this); } public StrColumnBuilder enterAuthSeqId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_seq_id", this); } public IntColumnBuilder enterLabelSeqId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "label_seq_id", this); } public FloatColumnBuilder enterRmsBonds() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "rms_bonds", this); } public IntColumnBuilder enterNumBonds() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "num_bonds", this); } public FloatColumnBuilder enterRmsAngles() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "rms_angles", this); } public IntColumnBuilder enterNumAngles() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "num_angles", this); } } public static class PdbxSugarPhosphateGeometryBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_sugar_phosphate_geometry"; public PdbxSugarPhosphateGeometryBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public IntColumnBuilder enterModelId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "model_id", this); } public StrColumnBuilder enterAuthAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_asym_id", this); } public StrColumnBuilder enterLabelAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label_asym_id", this); } public StrColumnBuilder enterLabelCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label_comp_id", this); } public StrColumnBuilder enterAuthSeqId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_seq_id", this); } public IntColumnBuilder enterLabelSeqId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "label_seq_id", this); } public StrColumnBuilder enterNeighborCompId5prime() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "neighbor_comp_id_5prime", this); } public StrColumnBuilder enterNeighborCompId3prime() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "neighbor_comp_id_3prime", this); } public FloatColumnBuilder enterO3PO5C5() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "o3_p_o5_c5", this); } public FloatColumnBuilder enterPO5C5C4() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "p_o5_c5_c4", this); } public FloatColumnBuilder enterO5C5C4C3() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "o5_c5_c4_c3", this); } public FloatColumnBuilder enterC5C4C3O3() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "c5_c4_c3_o3", this); } public FloatColumnBuilder enterC4C3O3P() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "c4_c3_o3_p", this); } public FloatColumnBuilder enterC3O3PO5() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "c3_o3_p_o5", this); } public FloatColumnBuilder enterC4O4C1N19() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "c4_o4_c1_n1_9", this); } public FloatColumnBuilder enterO4C1N19C24() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "o4_c1_n1_9_c2_4", this); } public FloatColumnBuilder enterO4C1N19C68() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "o4_c1_n1_9_c6_8", this); } public FloatColumnBuilder enterC4O4C1C2() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "c4_o4_c1_c2", this); } public FloatColumnBuilder enterO4C1C2C3() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "o4_c1_c2_c3", this); } public FloatColumnBuilder enterC1C2C3C4() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "c1_c2_c3_c4", this); } public FloatColumnBuilder enterC2C3C4O4() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "c2_c3_c4_o4", this); } public FloatColumnBuilder enterC3C4O4C1() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "c3_c4_o4_c1", this); } public FloatColumnBuilder enterC5C4C3C2() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "c5_c4_c3_c2", this); } public FloatColumnBuilder enterO4C4C3O3() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "o4_c4_c3_o3", this); } public FloatColumnBuilder enterO3C3C2O2() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "o3_c3_c2_o2", this); } public FloatColumnBuilder enterO5C5C4O4() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "o5_c5_c4_o4", this); } public FloatColumnBuilder enterPseudorot() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pseudorot", this); } public FloatColumnBuilder enterMaxtorsion() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "maxtorsion", this); } public StrColumnBuilder enterNextLabelCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "next_label_comp_id", this); } public IntColumnBuilder enterNextLabelSeqId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "next_label_seq_id", this); } public FloatColumnBuilder enterNextO3PO5C5() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "next_o3_p_o5_c5", this); } public FloatColumnBuilder enterNextPO5C5C4() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "next_p_o5_c5_c4", this); } public FloatColumnBuilder enterNextO5C5C4C3() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "next_o5_c5_c4_c3", this); } public FloatColumnBuilder enterNextC5C4C3O3() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "next_c5_c4_c3_o3", this); } public FloatColumnBuilder enterNextC4C3O3P() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "next_c4_c3_o3_p", this); } public FloatColumnBuilder enterNextC3O3PO5() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "next_c3_o3_p_o5", this); } public FloatColumnBuilder enterNextC4O4C1N19() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "next_c4_o4_c1_n1_9", this); } public FloatColumnBuilder enterNextO4C1N19C24() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "next_o4_c1_n1_9_c2_4", this); } public FloatColumnBuilder enterC1C2() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "c1_c2", this); } public FloatColumnBuilder enterC2C3() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "c2_c3", this); } public FloatColumnBuilder enterC3C4() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "c3_c4", this); } public FloatColumnBuilder enterC4O4() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "c4_o4", this); } public FloatColumnBuilder enterO4C1() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "o4_c1", this); } public FloatColumnBuilder enterPO5() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "p_o5", this); } public FloatColumnBuilder enterO5C5() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "o5_c5", this); } public FloatColumnBuilder enterC5C4() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "c5_c4", this); } public FloatColumnBuilder enterC3O3() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "c3_o3", this); } public FloatColumnBuilder enterO3P() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "o3_p", this); } public FloatColumnBuilder enterPO1p() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "p_o1p", this); } public FloatColumnBuilder enterPO2p() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "p_o2p", this); } public FloatColumnBuilder enterC1N91() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "c1_n9_1", this); } public FloatColumnBuilder enterN1C2() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "n1_c2", this); } public FloatColumnBuilder enterN1C6() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "n1_c6", this); } public FloatColumnBuilder enterN9C4() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "n9_c4", this); } public FloatColumnBuilder enterN9C8() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "n9_c8", this); } public FloatColumnBuilder enterC1C2C3() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "c1_c2_c3", this); } public FloatColumnBuilder enterC2C3C4() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "c2_c3_c4", this); } public FloatColumnBuilder enterC3C4O4() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "c3_c4_o4", this); } public FloatColumnBuilder enterC4O4C1() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "c4_o4_c1", this); } public FloatColumnBuilder enterO4C1C2() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "o4_c1_c2", this); } public FloatColumnBuilder enterPO5C5() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "p_o5_c5", this); } public FloatColumnBuilder enterO5C5C4() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "o5_c5_c4", this); } public FloatColumnBuilder enterC5C4C3() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "c5_c4_c3", this); } public FloatColumnBuilder enterC4C3O3() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "c4_c3_o3", this); } public FloatColumnBuilder enterC3O3P() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "c3_o3_p", this); } public FloatColumnBuilder enterO3PO5() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "o3_p_o5", this); } public FloatColumnBuilder enterO4C1N19() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "o4_c1_n1_9", this); } public FloatColumnBuilder enterC1N19C24() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "c1_n1_9_c2_4", this); } public FloatColumnBuilder enterC5C4O4() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "c5_c4_o4", this); } public FloatColumnBuilder enterC2C3O3() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "c2_c3_o3", this); } public FloatColumnBuilder enterO1pPO2p() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "o1p_p_o2p", this); } public FloatColumnBuilder enterC2C1N19() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "c2_c1_n1_9", this); } public FloatColumnBuilder enterC1N19C68() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "c1_n1_9_c6_8", this); } } public static class PdbxNmrComputingBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_nmr_computing"; public PdbxNmrComputingBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterEntryId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entry_id", this); } public StrColumnBuilder enterCollection() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "collection", this); } public StrColumnBuilder enterCollectionVersion() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "collection_version", this); } public StrColumnBuilder enterProcessing() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "processing", this); } public StrColumnBuilder enterProcessingVersion() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "processing_version", this); } public StrColumnBuilder enterDataAnalysis() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "data_analysis", this); } public StrColumnBuilder enterDataAnalysisVersion() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "data_analysis_version", this); } public StrColumnBuilder enterStructureSolution() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "structure_solution", this); } public StrColumnBuilder enterStructureSolutionVersion() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "structure_solution_version", this); } public StrColumnBuilder enterRefinement() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "refinement", this); } public StrColumnBuilder enterRefinementVersion() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "refinement_version", this); } public StrColumnBuilder enterIterativeRelaxationMatrix() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "iterative_relaxation_matrix", this); } public StrColumnBuilder enterIterativeRelaxationMatrixVersion() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "iterative_relaxation_matrix_version", this); } } public static class PdbxAuditConformExtensionBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_audit_conform_extension"; public PdbxAuditConformExtensionBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterExtensionDictLocation() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "extension_dict_location", this); } public StrColumnBuilder enterExtensionDictName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "extension_dict_name", this); } public StrColumnBuilder enterExtensionDictVersion() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "extension_dict_version", this); } } public static class PdbxDccMapmanBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_dcc_mapman"; public PdbxDccMapmanBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterPdbid() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbid", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } } public static class PdbxDccRsccMapmanBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_dcc_rscc_mapman"; public PdbxDccRsccMapmanBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterModelId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "model_id", this); } public StrColumnBuilder enterPdbId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdb_id", this); } public StrColumnBuilder enterAuthAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_asym_id", this); } public StrColumnBuilder enterAuthCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_comp_id", this); } public StrColumnBuilder enterAuthSeqId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_seq_id", this); } public StrColumnBuilder enterLabelAltId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label_alt_id", this); } public StrColumnBuilder enterLabelInsCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label_ins_code", this); } public FloatColumnBuilder enterCorrelation() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "correlation", this); } public FloatColumnBuilder enterRealSpaceR() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "real_space_R", this); } public FloatColumnBuilder enterWeightedRealSpaceR() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "weighted_real_space_R", this); } public FloatColumnBuilder enterRealSpaceZscore() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "real_space_Zscore", this); } public FloatColumnBuilder enterBisoMean() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "Biso_mean", this); } public FloatColumnBuilder enterOccupancyMean() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "occupancy_mean", this); } public StrColumnBuilder enterFlag() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "flag", this); } } public static class PdbxDccRsccMapmanOverallBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_dcc_rscc_mapman_overall"; public PdbxDccRsccMapmanOverallBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterPdbid() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbid", this); } public FloatColumnBuilder enterCorrelation() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "correlation", this); } public FloatColumnBuilder enterCorrelationSigma() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "correlation_sigma", this); } public FloatColumnBuilder enterRealSpaceR() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "real_space_R", this); } public FloatColumnBuilder enterRealSpaceRSigma() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "real_space_R_sigma", this); } } public static class PdbxDccDensityBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_dcc_density"; public PdbxDccDensityBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterDCCVersion() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "DCC_version", this); } public StrColumnBuilder enterPdbid() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbid", this); } public StrColumnBuilder enterPdbtype() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbtype", this); } public StrColumnBuilder enterUnitCell() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "unit_cell", this); } public StrColumnBuilder enterSpaceGroupNameH_M() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "space_group_name_H-M", this); } public StrColumnBuilder enterSpaceGroupPointless() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "space_group_pointless", this); } public FloatColumnBuilder enterLsDResHigh() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "ls_d_res_high", this); } public FloatColumnBuilder enterLsDResHighSf() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "ls_d_res_high_sf", this); } public FloatColumnBuilder enterLsDResLowSf() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "ls_d_res_low_sf", this); } public FloatColumnBuilder enterRValueRWork() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "R_value_R_work", this); } public FloatColumnBuilder enterRValueRFree() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "R_value_R_free", this); } public IntColumnBuilder enterWorkingSetCount() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "working_set_count", this); } public IntColumnBuilder enterFreeSetCount() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "free_set_count", this); } public FloatColumnBuilder enterOccupancyMin() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "occupancy_min", this); } public FloatColumnBuilder enterOccupancyMax() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "occupancy_max", this); } public FloatColumnBuilder enterOccupancyMean() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "occupancy_mean", this); } public FloatColumnBuilder enterBisoMin() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "Biso_min", this); } public FloatColumnBuilder enterBisoMax() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "Biso_max", this); } public FloatColumnBuilder enterBisoMean() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "Biso_mean", this); } public FloatColumnBuilder enterBWilson() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "B_wilson", this); } public FloatColumnBuilder enterBWilsonScale() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "B_wilson_scale", this); } public FloatColumnBuilder enterMeanI2OverMeanISquare() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "mean_I2_over_mean_I_square", this); } public FloatColumnBuilder enterMeanFSquareOverMeanF2() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "mean_F_square_over_mean_F2", this); } public FloatColumnBuilder enterMeanE21Abs() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "mean_E2_1_abs", this); } public FloatColumnBuilder enterPadilla_YeatesLMean() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "Padilla-Yeates_L_mean", this); } public FloatColumnBuilder enterPadilla_YeatesL2Mean() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "Padilla-Yeates_L2_mean", this); } public FloatColumnBuilder enterPadilla_YeatesL2MeanPointless() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "Padilla-Yeates_L2_mean_pointless", this); } public FloatColumnBuilder enterZScoreLTest() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "Z_score_L_test", this); } public StrColumnBuilder enterTwinType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "twin_type", this); } public StrColumnBuilder enterTwinOperatorXtriage() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "twin_operator_xtriage", this); } public FloatColumnBuilder enterTwinFractionXtriage() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "twin_fraction_xtriage", this); } public FloatColumnBuilder enterTwinRfactor() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "twin_Rfactor", this); } public FloatColumnBuilder enterIOverSigIResh() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "I_over_sigI_resh", this); } public FloatColumnBuilder enterIOverSigIDiff() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "I_over_sigI_diff", this); } public FloatColumnBuilder enterIOverSigIMean() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "I_over_sigI_mean", this); } public StrColumnBuilder enterIceRing() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "ice_ring", this); } public FloatColumnBuilder enterAnisotropy() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "anisotropy", this); } public FloatColumnBuilder enterZ_score() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "Z-score", this); } public FloatColumnBuilder enterProbPeakValue() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "prob_peak_value", this); } public StrColumnBuilder enterTranslationalPseudoSymmetry() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "translational_pseudo_symmetry", this); } public FloatColumnBuilder enterWavelength() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "wavelength", this); } public FloatColumnBuilder enterBSolvent() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "B_solvent", this); } public FloatColumnBuilder enterKSolvent() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "K_solvent", this); } public StrColumnBuilder enterTLSRefinementReported() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "TLS_refinement_reported", this); } public StrColumnBuilder enterPartialBValueCorrectionAttempted() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "partial_B_value_correction_attempted", this); } public StrColumnBuilder enterPartialBValueCorrectionSuccess() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "partial_B_value_correction_success", this); } public StrColumnBuilder enterReflectionStatusArchived() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "reflection_status_archived", this); } public StrColumnBuilder enterReflectionStatusUsed() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "reflection_status_used", this); } public StrColumnBuilder enterIsoBValueType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "iso_B_value_type", this); } public StrColumnBuilder enterReflnsTwin() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "reflns_twin", this); } public StrColumnBuilder enterTwinByXtriage() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "twin_by_xtriage", this); } public StrColumnBuilder enterTwinOperator() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "twin_operator", this); } public StrColumnBuilder enterTwinFraction() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "twin_fraction", this); } public IntColumnBuilder enterTlsGroupNumber() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "tls_group_number", this); } public IntColumnBuilder enterNcsGroupNumber() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "ncs_group_number", this); } public IntColumnBuilder enterMtrixNumber() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "mtrix_number", this); } public FloatColumnBuilder enterMatthewCoeff() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "Matthew_coeff", this); } public FloatColumnBuilder enterSolventContent() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "solvent_content", this); } public FloatColumnBuilder enterCruickshankDpiXyz() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "Cruickshank_dpi_xyz", this); } public FloatColumnBuilder enterDpiFreeR() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "dpi_free_R", this); } public FloatColumnBuilder enterFom() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "fom", this); } public FloatColumnBuilder enterCorrelationOverall() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "correlation_overall", this); } public FloatColumnBuilder enterRealSpaceROverall() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "real_space_R_overall", this); } public IntColumnBuilder enterMFo_DFc_3sigmaPositive() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "mFo-DFc-3sigma_positive", this); } public IntColumnBuilder enterMFo_DFc_6sigmaPositive() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "mFo-DFc-6sigma_positive", this); } public IntColumnBuilder enterMFo_DFc_3sigmaNegative() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "mFo-DFc-3sigma_negative", this); } public IntColumnBuilder enterMFo_DFc_6sigmaNegative() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "mFo-DFc-6sigma_negative", this); } public FloatColumnBuilder enterBmean_Bwilson() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "Bmean-Bwilson", this); } public FloatColumnBuilder enterRfree_Rwork() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "Rfree-Rwork", this); } public StrColumnBuilder enterError() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "error", this); } } public static class PdbxDccGeometryBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_dcc_geometry"; public PdbxDccGeometryBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterPdbid() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdbid", this); } public FloatColumnBuilder enterRamachandranOutlierPercent() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "Ramachandran_outlier_percent", this); } public IntColumnBuilder enterRamachandranOutlierNumber() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "Ramachandran_outlier_number", this); } public FloatColumnBuilder enterRamachandranAllowedPercent() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "Ramachandran_allowed_percent", this); } public IntColumnBuilder enterRamachandranAllowedNumber() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "Ramachandran_allowed_number", this); } public FloatColumnBuilder enterRamachandranFavoredPercent() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "Ramachandran_favored_percent", this); } public IntColumnBuilder enterRamachandranFavoredNumber() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "Ramachandran_favored_number", this); } public FloatColumnBuilder enterRotamerOutliersPercent() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "rotamer_outliers_percent", this); } public IntColumnBuilder enterRotamerOutliersNumber() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "rotamer_outliers_number", this); } public IntColumnBuilder enterCbetaDeviations() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "cbeta_deviations", this); } public FloatColumnBuilder enterAllAtomClashscore() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "all_atom_clashscore", this); } public FloatColumnBuilder enterOverallScore() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "overall_score", this); } public FloatColumnBuilder enterBondOverallRms() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "bond_overall_rms", this); } public FloatColumnBuilder enterBondOverallMax() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "bond_overall_max", this); } public FloatColumnBuilder enterBondLigandRms() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "bond_ligand_rms", this); } public FloatColumnBuilder enterBondLigandMax() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "bond_ligand_max", this); } public FloatColumnBuilder enterAngleOverallRms() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "angle_overall_rms", this); } public FloatColumnBuilder enterAngleOverallMax() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "angle_overall_max", this); } public FloatColumnBuilder enterAngleLigandRms() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "angle_ligand_rms", this); } public FloatColumnBuilder enterAngleLigandMax() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "angle_ligand_max", this); } public FloatColumnBuilder enterDihedralOverallRms() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "dihedral_overall_rms", this); } public FloatColumnBuilder enterDihedralOverallMax() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "dihedral_overall_max", this); } public FloatColumnBuilder enterChiralityOverallRms() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "chirality_overall_rms", this); } public FloatColumnBuilder enterChiralityOverallMax() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "chirality_overall_max", this); } public FloatColumnBuilder enterPlanarityOverallRms() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "planarity_overall_rms", this); } public FloatColumnBuilder enterPlanarityOverallMax() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "planarity_overall_max", this); } public FloatColumnBuilder enterNon_bondedRms() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "non-bonded_rms", this); } } public static class PdbxDccDensityCorrBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_dcc_density_corr"; public PdbxDccDensityCorrBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterOrdinal() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "ordinal", this); } public StrColumnBuilder enterProgram() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "program", this); } public FloatColumnBuilder enterLsDResHigh() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "ls_d_res_high", this); } public FloatColumnBuilder enterLsDResLow() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "ls_d_res_low", this); } public FloatColumnBuilder enterLsRFactorRAll() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "ls_R_factor_R_all", this); } public FloatColumnBuilder enterLsRFactorRWork() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "ls_R_factor_R_work", this); } public FloatColumnBuilder enterLsRFactorRFree() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "ls_R_factor_R_free", this); } public IntColumnBuilder enterLsNumberReflnsObs() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "ls_number_reflns_obs", this); } public FloatColumnBuilder enterLsPercentReflnsObs() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "ls_percent_reflns_obs", this); } public IntColumnBuilder enterLsNumberReflnsRFree() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "ls_number_reflns_R_free", this); } public FloatColumnBuilder enterCorrelationCoeffFoToFc() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "correlation_coeff_Fo_to_Fc", this); } public FloatColumnBuilder enterRealSpaceR() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "real_space_R", this); } public FloatColumnBuilder enterCorrelation() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "correlation", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } } public static class PdbxDccMapBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_dcc_map"; public PdbxDccMapBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterModelId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "model_id", this); } public StrColumnBuilder enterPdbId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdb_id", this); } public StrColumnBuilder enterAuthAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_asym_id", this); } public StrColumnBuilder enterAuthCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_comp_id", this); } public StrColumnBuilder enterAuthSeqId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_seq_id", this); } public StrColumnBuilder enterLabelAltId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label_alt_id", this); } public StrColumnBuilder enterLabelInsCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label_ins_code", this); } public FloatColumnBuilder enterRSCC() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "RSCC", this); } public FloatColumnBuilder enterRSR() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "RSR", this); } public FloatColumnBuilder enterWeightedRSR() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "weighted_RSR", this); } public FloatColumnBuilder enterRSRZ() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "RSRZ", this); } public FloatColumnBuilder enterWeightedRSRZ() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "weighted_RSRZ", this); } public FloatColumnBuilder enterBisoMean() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "Biso_mean", this); } public FloatColumnBuilder enterOccupancyMean() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "occupancy_mean", this); } public FloatColumnBuilder enterRSCCMainChain() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "RSCC_main_chain", this); } public FloatColumnBuilder enterRSRMainChain() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "RSR_main_chain", this); } public FloatColumnBuilder enterWRSRMainChain() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "wRSR_main_chain", this); } public FloatColumnBuilder enterRSRZMainChain() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "RSRZ_main_chain", this); } public FloatColumnBuilder enterWRSRZMainChain() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "wRSRZ_main_chain", this); } public FloatColumnBuilder enterBisoMeanMainChain() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "Biso_mean_main_chain", this); } public FloatColumnBuilder enterOccupancyMeanMainChain() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "occupancy_mean_main_chain", this); } public FloatColumnBuilder enterRSCCSideChain() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "RSCC_side_chain", this); } public FloatColumnBuilder enterRSRSideChain() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "RSR_side_chain", this); } public FloatColumnBuilder enterWRSRSideChain() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "wRSR_side_chain", this); } public FloatColumnBuilder enterRSRZSideChain() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "RSRZ_side_chain", this); } public FloatColumnBuilder enterWRSRZSideChain() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "wRSRZ_side_chain", this); } public FloatColumnBuilder enterBisoMeanSideChain() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "Biso_mean_side_chain", this); } public FloatColumnBuilder enterOccupancyMeanSideChain() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "occupancy_mean_side_chain", this); } public FloatColumnBuilder enterRSCCPhosphateGroup() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "RSCC_phosphate_group", this); } public FloatColumnBuilder enterRSRPhosphateGroup() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "RSR_phosphate_group", this); } public FloatColumnBuilder enterWRSRPhosphateGroup() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "wRSR_phosphate_group", this); } public FloatColumnBuilder enterRSRZPhosphateGroup() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "RSRZ_phosphate_group", this); } public FloatColumnBuilder enterWRSRZPhosphateGroup() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "wRSRZ_phosphate_group", this); } public FloatColumnBuilder enterBisoMeanPhosphateGroup() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "Biso_mean_phosphate_group", this); } public FloatColumnBuilder enterOccupancyMeanPhosphateGroup() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "occupancy_mean_phosphate_group", this); } public FloatColumnBuilder enterShift() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "shift", this); } public FloatColumnBuilder enterShiftMainChain() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "shift_main_chain", this); } public FloatColumnBuilder enterShiftSideChain() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "shift_side_chain", this); } public FloatColumnBuilder enterDensityConnectivity() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "density_connectivity", this); } public FloatColumnBuilder enterDensityIndexMainChain() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "density_index_main_chain", this); } public FloatColumnBuilder enterDensityIndexSideChain() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "density_index_side_chain", this); } public FloatColumnBuilder enterRSZD() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "RSZD", this); } public FloatColumnBuilder enterRSZO() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "RSZO", this); } public FloatColumnBuilder enterRSZOZscore() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "RSZO_Zscore", this); } public FloatColumnBuilder enterLLDF() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "LLDF", this); } public FloatColumnBuilder enterRSZDMainChain() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "RSZD_main_chain", this); } public FloatColumnBuilder enterRSZOMainChain() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "RSZO_main_chain", this); } public FloatColumnBuilder enterRSZDSideChain() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "RSZD_side_chain", this); } public FloatColumnBuilder enterRSZOSideChain() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "RSZO_side_chain", this); } public FloatColumnBuilder enterRSZDPhosphateGroup() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "RSZD_phosphate_group", this); } public FloatColumnBuilder enterRSZOPhosphateGroup() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "RSZO_phosphate_group", this); } public StrColumnBuilder enterQualityIndicator() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "quality_indicator", this); } } public static class PdbxDepositGroupBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_deposit_group"; public PdbxDepositGroupBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterGroupId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "group_id", this); } public StrColumnBuilder enterGroupTitle() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "group_title", this); } public StrColumnBuilder enterGroupDescription() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "group_description", this); } public StrColumnBuilder enterGroupType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "group_type", this); } } public static class PdbxDepositGroupIndexBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_deposit_group_index"; public PdbxDepositGroupIndexBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterGroupId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "group_id", this); } public IntColumnBuilder enterOrdinalId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "ordinal_id", this); } public StrColumnBuilder enterDepSetId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "dep_set_id", this); } public StrColumnBuilder enterPdbIdCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdb_id_code", this); } public StrColumnBuilder enterGroupFileName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "group_file_name", this); } public StrColumnBuilder enterGroupFileTimestamp() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "group_file_timestamp", this); } public StrColumnBuilder enterAuthFileLabel() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_file_label", this); } public StrColumnBuilder enterAuthFileContentType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_file_content_type", this); } public StrColumnBuilder enterAuthFileFormatType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_file_format_type", this); } public StrColumnBuilder enterAuthFileName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_file_name", this); } public IntColumnBuilder enterAuthFileSize() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "auth_file_size", this); } } public static class PdbxStructAssemblyAuthEvidenceBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_struct_assembly_auth_evidence"; public PdbxStructAssemblyAuthEvidenceBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterAssemblyId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "assembly_id", this); } public StrColumnBuilder enterExperimentalSupport() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "experimental_support", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } } public static class PdbxStructAssemblyAuthClassificationBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_struct_assembly_auth_classification"; public PdbxStructAssemblyAuthClassificationBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterAssemblyId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "assembly_id", this); } public StrColumnBuilder enterReasonForInterest() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "reason_for_interest", this); } } public static class PdbxCrystalAlignmentBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_crystal_alignment"; public PdbxCrystalAlignmentBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterCrystalId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "crystal_id", this); } public FloatColumnBuilder enterOscillationRange() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "oscillation_range", this); } public FloatColumnBuilder enterOscillationStart() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "oscillation_start", this); } public FloatColumnBuilder enterOscillationEnd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "oscillation_end", this); } public FloatColumnBuilder enterXbeam() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "xbeam", this); } public FloatColumnBuilder enterXbeamEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "xbeam_esd", this); } public FloatColumnBuilder enterYbeam() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "ybeam", this); } public FloatColumnBuilder enterYbeamEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "ybeam_esd", this); } public FloatColumnBuilder enterCrysxSpindle() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "crysx_spindle", this); } public FloatColumnBuilder enterCrysxSpindleEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "crysx_spindle_esd", this); } public FloatColumnBuilder enterCrysyVertical() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "crysy_vertical", this); } public FloatColumnBuilder enterCrysyVerticalEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "crysy_vertical_esd", this); } public FloatColumnBuilder enterCryszBeam() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "crysz_beam", this); } public FloatColumnBuilder enterCryszBeamEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "crysz_beam_esd", this); } public FloatColumnBuilder enterCrystalToDetectorDistance() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "crystal_to_detector_distance", this); } public FloatColumnBuilder enterCrystalToDetectorDistanceEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "crystal_to_detector_distance_esd", this); } public FloatColumnBuilder enterCrossfireX() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "crossfire_x", this); } public FloatColumnBuilder enterCrossfireXEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "crossfire_x_esd", this); } public FloatColumnBuilder enterCrossfireY() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "crossfire_y", this); } public FloatColumnBuilder enterCrossfireYEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "crossfire_y_esd", this); } public FloatColumnBuilder enterCrossfireXy() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "crossfire_xy", this); } public FloatColumnBuilder enterCrossfireXyEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "crossfire_xy_esd", this); } public FloatColumnBuilder enterOverallBeamDivergence() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "overall_beam_divergence", this); } public FloatColumnBuilder enterOverallBeamDivergenceEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "overall_beam_divergence_esd", this); } } public static class PdbxAuditRevisionHistoryBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_audit_revision_history"; public PdbxAuditRevisionHistoryBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterOrdinal() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "ordinal", this); } public StrColumnBuilder enterDataContentType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "data_content_type", this); } public IntColumnBuilder enterMajorRevision() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "major_revision", this); } public IntColumnBuilder enterMinorRevision() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "minor_revision", this); } public StrColumnBuilder enterRevisionDate() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "revision_date", this); } public IntColumnBuilder enterInternalVersion() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "internal_version", this); } public StrColumnBuilder enterInternalDepositionId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "internal_deposition_id", this); } public IntColumnBuilder enterInternalPartNumber() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "internal_part_number", this); } public IntColumnBuilder enterPartNumber() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "part_number", this); } } public static class PdbxAuditRevisionGroupBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_audit_revision_group"; public PdbxAuditRevisionGroupBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterOrdinal() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "ordinal", this); } public IntColumnBuilder enterRevisionOrdinal() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "revision_ordinal", this); } public StrColumnBuilder enterDataContentType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "data_content_type", this); } public StrColumnBuilder enterGroup() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "group", this); } } public static class PdbxAuditRevisionCategoryBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_audit_revision_category"; public PdbxAuditRevisionCategoryBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterOrdinal() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "ordinal", this); } public IntColumnBuilder enterRevisionOrdinal() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "revision_ordinal", this); } public StrColumnBuilder enterDataContentType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "data_content_type", this); } public StrColumnBuilder enterCategory() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "category", this); } } public static class PdbxAuditRevisionDetailsBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_audit_revision_details"; public PdbxAuditRevisionDetailsBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterOrdinal() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "ordinal", this); } public IntColumnBuilder enterRevisionOrdinal() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "revision_ordinal", this); } public StrColumnBuilder enterDataContentType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "data_content_type", this); } public StrColumnBuilder enterProvider() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "provider", this); } public StrColumnBuilder enterType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "type", this); } public StrColumnBuilder enterDescription() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "description", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } } public static class PdbxAuditRevisionItemBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_audit_revision_item"; public PdbxAuditRevisionItemBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterOrdinal() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "ordinal", this); } public IntColumnBuilder enterRevisionOrdinal() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "revision_ordinal", this); } public StrColumnBuilder enterDataContentType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "data_content_type", this); } public StrColumnBuilder enterItem() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "item", this); } } public static class PdbxSupportingExpDataSetBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_supporting_exp_data_set"; public PdbxSupportingExpDataSetBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterOrdinal() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "ordinal", this); } public StrColumnBuilder enterDataContentType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "data_content_type", this); } public IntColumnBuilder enterDataVersionMajor() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "data_version_major", this); } public IntColumnBuilder enterDataVersionMinor() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "data_version_minor", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } } public static class PdbxDatabaseDoiBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_database_doi"; public PdbxDatabaseDoiBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterDbName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "db_name", this); } public StrColumnBuilder enterDbDOI() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "db_DOI", this); } } public static class PdbxAuditConformBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_audit_conform"; public PdbxAuditConformBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterDictLocation() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "dict_location", this); } public StrColumnBuilder enterDictName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "dict_name", this); } public StrColumnBuilder enterDictVersion() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "dict_version", this); } } public static class PdbxSerialCrystallographyMeasurementBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_serial_crystallography_measurement"; public PdbxSerialCrystallographyMeasurementBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterDiffrnId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "diffrn_id", this); } public FloatColumnBuilder enterPulseEnergy() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pulse_energy", this); } public FloatColumnBuilder enterPulseDuration() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pulse_duration", this); } public FloatColumnBuilder enterXfelPulseRepetitionRate() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "xfel_pulse_repetition_rate", this); } public FloatColumnBuilder enterPulsePhotonEnergy() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pulse_photon_energy", this); } public FloatColumnBuilder enterPhotonsPerPulse() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "photons_per_pulse", this); } public FloatColumnBuilder enterSourceSize() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "source_size", this); } public FloatColumnBuilder enterSourceDistance() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "source_distance", this); } public FloatColumnBuilder enterFocalSpotSize() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "focal_spot_size", this); } public StrColumnBuilder enterCollimation() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "collimation", this); } public FloatColumnBuilder enterCollectionTimeTotal() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "collection_time_total", this); } } public static class PdbxSerialCrystallographySampleDeliveryBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_serial_crystallography_sample_delivery"; public PdbxSerialCrystallographySampleDeliveryBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterDiffrnId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "diffrn_id", this); } public StrColumnBuilder enterDescription() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "description", this); } public StrColumnBuilder enterMethod() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "method", this); } } public static class PdbxSerialCrystallographySampleDeliveryInjectionBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_serial_crystallography_sample_delivery_injection"; public PdbxSerialCrystallographySampleDeliveryInjectionBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterDiffrnId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "diffrn_id", this); } public StrColumnBuilder enterDescription() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "description", this); } public FloatColumnBuilder enterInjectorDiameter() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "injector_diameter", this); } public FloatColumnBuilder enterInjectorTemperature() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "injector_temperature", this); } public FloatColumnBuilder enterInjectorPressure() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "injector_pressure", this); } public FloatColumnBuilder enterFlowRate() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "flow_rate", this); } public StrColumnBuilder enterCarrierSolvent() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "carrier_solvent", this); } public FloatColumnBuilder enterCrystalConcentration() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "crystal_concentration", this); } public StrColumnBuilder enterPreparation() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "preparation", this); } public StrColumnBuilder enterPowerBy() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "power_by", this); } public StrColumnBuilder enterInjectorNozzle() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "injector_nozzle", this); } public FloatColumnBuilder enterJetDiameter() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "jet_diameter", this); } public FloatColumnBuilder enterFilterSize() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "filter_size", this); } } public static class PdbxSerialCrystallographySampleDeliveryFixedTargetBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_serial_crystallography_sample_delivery_fixed_target"; public PdbxSerialCrystallographySampleDeliveryFixedTargetBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterDiffrnId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "diffrn_id", this); } public StrColumnBuilder enterDescription() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "description", this); } public StrColumnBuilder enterSampleHolding() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "sample_holding", this); } public StrColumnBuilder enterSupportBase() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "support_base", this); } public FloatColumnBuilder enterSampleUnitSize() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "sample_unit_size", this); } public IntColumnBuilder enterCrystalsPerUnit() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "crystals_per_unit", this); } public StrColumnBuilder enterSampleSolvent() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "sample_solvent", this); } public StrColumnBuilder enterSampleDehydrationPrevention() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "sample_dehydration_prevention", this); } public StrColumnBuilder enterMotionControl() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "motion_control", this); } public FloatColumnBuilder enterVelocityHorizontal() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "velocity_horizontal", this); } public FloatColumnBuilder enterVelocityVertical() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "velocity_vertical", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } } public static class PdbxSerialCrystallographyDataReductionBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_serial_crystallography_data_reduction"; public PdbxSerialCrystallographyDataReductionBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterDiffrnId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "diffrn_id", this); } public IntColumnBuilder enterFramesTotal() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "frames_total", this); } public IntColumnBuilder enterXfelPulseEvents() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "xfel_pulse_events", this); } public IntColumnBuilder enterFrameHits() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "frame_hits", this); } public IntColumnBuilder enterCrystalHits() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "crystal_hits", this); } public IntColumnBuilder enterDropletHits() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "droplet_hits", this); } public IntColumnBuilder enterFramesFailedIndex() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "frames_failed_index", this); } public IntColumnBuilder enterFramesIndexed() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "frames_indexed", this); } public IntColumnBuilder enterLatticesIndexed() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "lattices_indexed", this); } public StrColumnBuilder enterXfelRunNumbers() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "xfel_run_numbers", this); } public IntColumnBuilder enterLatticesMerged() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "lattices_merged", this); } } public static class PdbxAuditSupportBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_audit_support"; public PdbxAuditSupportBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterFundingOrganization() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "funding_organization", this); } public StrColumnBuilder enterCountry() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "country", this); } public StrColumnBuilder enterGrantNumber() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "grant_number", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } public IntColumnBuilder enterOrdinal() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "ordinal", this); } } public static class PdbxEntityBranchListBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_entity_branch_list"; public PdbxEntityBranchListBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterEntityId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entity_id", this); } public StrColumnBuilder enterHetero() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "hetero", this); } public StrColumnBuilder enterCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "comp_id", this); } public IntColumnBuilder enterNum() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "num", this); } } public static class PdbxEntityBranchLinkBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_entity_branch_link"; public PdbxEntityBranchLinkBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterLinkId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "link_id", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } public StrColumnBuilder enterEntityId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entity_id", this); } public IntColumnBuilder enterEntityBranchListNum1() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "entity_branch_list_num_1", this); } public IntColumnBuilder enterEntityBranchListNum2() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "entity_branch_list_num_2", this); } public StrColumnBuilder enterCompId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "comp_id_1", this); } public StrColumnBuilder enterCompId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "comp_id_2", this); } public StrColumnBuilder enterAtomId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_id_1", this); } public StrColumnBuilder enterLeavingAtomId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "leaving_atom_id_1", this); } public StrColumnBuilder enterAtomStereoConfig1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_stereo_config_1", this); } public StrColumnBuilder enterAtomId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_id_2", this); } public StrColumnBuilder enterLeavingAtomId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "leaving_atom_id_2", this); } public StrColumnBuilder enterAtomStereoConfig2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_stereo_config_2", this); } public StrColumnBuilder enterValueOrder() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "value_order", this); } } public static class PdbxEntityBranchBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_entity_branch"; public PdbxEntityBranchBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterEntityId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entity_id", this); } public StrColumnBuilder enterType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "type", this); } } public static class PdbxBranchSchemeBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_branch_scheme"; public PdbxBranchSchemeBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterEntityId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entity_id", this); } public StrColumnBuilder enterHetero() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "hetero", this); } public StrColumnBuilder enterAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "asym_id", this); } public StrColumnBuilder enterMonId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "mon_id", this); } public IntColumnBuilder enterNum() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "num", this); } public StrColumnBuilder enterPdbAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdb_asym_id", this); } public StrColumnBuilder enterPdbSeqNum() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdb_seq_num", this); } public StrColumnBuilder enterPdbInsCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdb_ins_code", this); } public StrColumnBuilder enterPdbMonId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pdb_mon_id", this); } public StrColumnBuilder enterAuthAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_asym_id", this); } public StrColumnBuilder enterAuthSeqNum() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_seq_num", this); } public StrColumnBuilder enterAuthMonId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_mon_id", this); } } public static class PdbxChemCompRelatedBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_chem_comp_related"; public PdbxChemCompRelatedBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "comp_id", this); } public StrColumnBuilder enterRelatedCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "related_comp_id", this); } public StrColumnBuilder enterRelationshipType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "relationship_type", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } } public static class PdbxChemCompAtomRelatedBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_chem_comp_atom_related"; public PdbxChemCompAtomRelatedBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "comp_id", this); } public StrColumnBuilder enterRelatedCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "related_comp_id", this); } public IntColumnBuilder enterOrdinal() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "ordinal", this); } public StrColumnBuilder enterAtomId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_id", this); } public StrColumnBuilder enterRelatedAtomId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "related_atom_id", this); } public StrColumnBuilder enterRelatedType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "related_type", this); } } public static class PdbxReflnSignalBinningBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_refln_signal_binning"; public PdbxReflnSignalBinningBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterOrdinal() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "ordinal", this); } public FloatColumnBuilder enterUpperThreshold() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "upper_threshold", this); } } public static class PdbxSiftsXrefDbBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_sifts_xref_db"; public PdbxSiftsXrefDbBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterEntityId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entity_id", this); } public StrColumnBuilder enterAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "asym_id", this); } public IntColumnBuilder enterSeqIdOrdinal() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "seq_id_ordinal", this); } public IntColumnBuilder enterSeqId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "seq_id", this); } public StrColumnBuilder enterMonId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "mon_id", this); } public StrColumnBuilder enterMonIdOneLetterCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "mon_id_one_letter_code", this); } public StrColumnBuilder enterUnpRes() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "unp_res", this); } public IntColumnBuilder enterUnpNum() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "unp_num", this); } public StrColumnBuilder enterUnpAcc() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "unp_acc", this); } public IntColumnBuilder enterUnpSegmentId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "unp_segment_id", this); } public IntColumnBuilder enterUnpInstanceId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "unp_instance_id", this); } public StrColumnBuilder enterResType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "res_type", this); } public StrColumnBuilder enterObserved() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "observed", this); } public IntColumnBuilder enterMhId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "mh_id", this); } public StrColumnBuilder enterXrefDbName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "xref_db_name", this); } public StrColumnBuilder enterXrefDbAcc() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "xref_db_acc", this); } public StrColumnBuilder enterXrefDomainName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "xref_domain_name", this); } public IntColumnBuilder enterXrefDbSegmentId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "xref_db_segment_id", this); } public IntColumnBuilder enterXrefDbInstanceId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "xref_db_instance_id", this); } } public static class PdbxSiftsXrefDbSegmentsBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_sifts_xref_db_segments"; public PdbxSiftsXrefDbSegmentsBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterEntityId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entity_id", this); } public StrColumnBuilder enterAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "asym_id", this); } public StrColumnBuilder enterXrefDb() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "xref_db", this); } public StrColumnBuilder enterXrefDbAcc() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "xref_db_acc", this); } public StrColumnBuilder enterDomainName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "domain_name", this); } public IntColumnBuilder enterSegmentId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "segment_id", this); } public IntColumnBuilder enterInstanceId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "instance_id", this); } public IntColumnBuilder enterSeqIdStart() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "seq_id_start", this); } public IntColumnBuilder enterSeqIdEnd() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "seq_id_end", this); } } public static class PdbxSiftsUnpSegmentsBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_sifts_unp_segments"; public PdbxSiftsUnpSegmentsBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterEntityId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entity_id", this); } public StrColumnBuilder enterAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "asym_id", this); } public StrColumnBuilder enterUnpAcc() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "unp_acc", this); } public IntColumnBuilder enterSegmentId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "segment_id", this); } public IntColumnBuilder enterInstanceId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "instance_id", this); } public IntColumnBuilder enterUnpStart() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "unp_start", this); } public IntColumnBuilder enterUnpEnd() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "unp_end", this); } public IntColumnBuilder enterSeqIdStart() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "seq_id_start", this); } public IntColumnBuilder enterSeqIdEnd() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "seq_id_end", this); } public StrColumnBuilder enterBestMapping() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "best_mapping", this); } public FloatColumnBuilder enterIdentity() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "identity", this); } } public static class PdbxDataUsageBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_data_usage"; public PdbxDataUsageBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "type", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } public StrColumnBuilder enterUrl() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "url", this); } public StrColumnBuilder enterName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "name", this); } } public static class PdbxEntityRemappingBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_entity_remapping"; public PdbxEntityRemappingBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterEntityId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entity_id", this); } public StrColumnBuilder enterOrigEntityId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "orig_entity_id", this); } } public static class PdbxChainRemappingBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_chain_remapping"; public PdbxChainRemappingBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterEntityId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entity_id", this); } public StrColumnBuilder enterLabelAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label_asym_id", this); } public StrColumnBuilder enterAuthAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_asym_id", this); } public StrColumnBuilder enterOrigLabelAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "orig_label_asym_id", this); } public StrColumnBuilder enterOrigAuthAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "orig_auth_asym_id", this); } public StrColumnBuilder enterAppliedOperations() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "applied_operations", this); } } public static class PdbxInitialRefinementModelBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_initial_refinement_model"; public PdbxInitialRefinementModelBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterEntityIdList() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entity_id_list", this); } public StrColumnBuilder enterType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "type", this); } public StrColumnBuilder enterSourceName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "source_name", this); } public StrColumnBuilder enterAccessionCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "accession_code", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } } public static class PdbxInvestigationBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_investigation"; public PdbxInvestigationBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "type", this); } public StrColumnBuilder enterResourceName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "resource_name", this); } public StrColumnBuilder enterResourceAccession() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "resource_accession", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } } public static class PdbxChemCompPcmBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_chem_comp_pcm"; public PdbxChemCompPcmBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterPcmId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "pcm_id", this); } public StrColumnBuilder enterCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "comp_id", this); } public StrColumnBuilder enterModifiedResidueId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "modified_residue_id", this); } public StrColumnBuilder enterType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "type", this); } public StrColumnBuilder enterCategory() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "category", this); } public StrColumnBuilder enterPosition() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "position", this); } public StrColumnBuilder enterPolypeptidePosition() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "polypeptide_position", this); } public StrColumnBuilder enterCompIdLinkingAtom() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "comp_id_linking_atom", this); } public StrColumnBuilder enterModifiedResidueIdLinkingAtom() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "modified_residue_id_linking_atom", this); } public StrColumnBuilder enterUniprotSpecificPtmAccession() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "uniprot_specific_ptm_accession", this); } public StrColumnBuilder enterUniprotGenericPtmAccession() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "uniprot_generic_ptm_accession", this); } public StrColumnBuilder enterFirstInstanceModelDbCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "first_instance_model_db_code", this); } } public static class PdbxModificationFeatureBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_modification_feature"; public PdbxModificationFeatureBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterOrdinal() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "ordinal", this); } public StrColumnBuilder enterLabelCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label_comp_id", this); } public StrColumnBuilder enterLabelAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label_asym_id", this); } public IntColumnBuilder enterLabelSeqId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "label_seq_id", this); } public StrColumnBuilder enterLabelAltId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label_alt_id", this); } public StrColumnBuilder enterModifiedResidueLabelCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "modified_residue_label_comp_id", this); } public StrColumnBuilder enterModifiedResidueLabelAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "modified_residue_label_asym_id", this); } public IntColumnBuilder enterModifiedResidueLabelSeqId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "modified_residue_label_seq_id", this); } public StrColumnBuilder enterModifiedResidueLabelAltId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "modified_residue_label_alt_id", this); } public StrColumnBuilder enterAuthCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_comp_id", this); } public StrColumnBuilder enterAuthAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_asym_id", this); } public StrColumnBuilder enterAuthSeqId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_seq_id", this); } public StrColumnBuilder enterPDBInsCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "PDB_ins_code", this); } public StrColumnBuilder enterSymmetry() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "symmetry", this); } public StrColumnBuilder enterModifiedResidueAuthCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "modified_residue_auth_comp_id", this); } public StrColumnBuilder enterModifiedResidueAuthAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "modified_residue_auth_asym_id", this); } public StrColumnBuilder enterModifiedResidueAuthSeqId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "modified_residue_auth_seq_id", this); } public StrColumnBuilder enterModifiedResiduePDBInsCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "modified_residue_PDB_ins_code", this); } public StrColumnBuilder enterModifiedResidueSymmetry() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "modified_residue_symmetry", this); } public StrColumnBuilder enterCompIdLinkingAtom() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "comp_id_linking_atom", this); } public StrColumnBuilder enterModifiedResidueIdLinkingAtom() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "modified_residue_id_linking_atom", this); } public StrColumnBuilder enterModifiedResidueId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "modified_residue_id", this); } public IntColumnBuilder enterRefPcmId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "ref_pcm_id", this); } public StrColumnBuilder enterRefCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "ref_comp_id", this); } public StrColumnBuilder enterType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "type", this); } public StrColumnBuilder enterCategory() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "category", this); } } public static class PdbxDiffrnBatchBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_diffrn_batch"; public PdbxDiffrnBatchBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterDiffrnId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "diffrn_id", this); } public StrColumnBuilder enterCellId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "cell_id", this); } public StrColumnBuilder enterWavelengthId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "wavelength_id", this); } public StrColumnBuilder enterSpaceGroupId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "space_group_id", this); } public StrColumnBuilder enterDetectorId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "detector_id", this); } public StrColumnBuilder enterOrientationId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "orientation_id", this); } } public static class PdbxDiffrnCellBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_diffrn_cell"; public PdbxDiffrnCellBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public FloatColumnBuilder enterAngleAlpha() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "angle_alpha", this); } public FloatColumnBuilder enterAngleAlphaEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "angle_alpha_esd", this); } public FloatColumnBuilder enterAngleBeta() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "angle_beta", this); } public FloatColumnBuilder enterAngleBetaEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "angle_beta_esd", this); } public FloatColumnBuilder enterAngleGamma() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "angle_gamma", this); } public FloatColumnBuilder enterAngleGammaEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "angle_gamma_esd", this); } public FloatColumnBuilder enterLengthA() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "length_a", this); } public FloatColumnBuilder enterLengthAEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "length_a_esd", this); } public FloatColumnBuilder enterLengthB() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "length_b", this); } public FloatColumnBuilder enterLengthBEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "length_b_esd", this); } public FloatColumnBuilder enterLengthC() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "length_c", this); } public FloatColumnBuilder enterLengthCEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "length_c_esd", this); } } public static class PdbxDiffrnOrientationBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_diffrn_orientation"; public PdbxDiffrnOrientationBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public FloatColumnBuilder enterMatrix11() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "matrix[1][1]", this); } public FloatColumnBuilder enterMatrix12() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "matrix[1][2]", this); } public FloatColumnBuilder enterMatrix13() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "matrix[1][3]", this); } public FloatColumnBuilder enterMatrix21() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "matrix[2][1]", this); } public FloatColumnBuilder enterMatrix22() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "matrix[2][2]", this); } public FloatColumnBuilder enterMatrix23() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "matrix[2][3]", this); } public FloatColumnBuilder enterMatrix31() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "matrix[3][1]", this); } public FloatColumnBuilder enterMatrix32() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "matrix[3][2]", this); } public FloatColumnBuilder enterMatrix33() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "matrix[3][3]", this); } public StrColumnBuilder enterType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "type", this); } } public static class PdbxDiffrnBatchScanBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_diffrn_batch_scan"; public PdbxDiffrnBatchScanBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterBatchId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "batch_id", this); } public StrColumnBuilder enterScanId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "scan_id", this); } } public static class PdbxDiffrnDetectorPanelMappingBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "pdbx_diffrn_detector_panel_mapping"; public PdbxDiffrnDetectorPanelMappingBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterDetectorId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "detector_id", this); } public StrColumnBuilder enterArrayId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "array_id", this); } public StrColumnBuilder enterArraySectionId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "array_section_id", this); } } public static class DiffrnScanBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "diffrn_scan"; public DiffrnScanBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterDateEnd() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "date_end", this); } public StrColumnBuilder enterDateEndEstimated() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "date_end_estimated", this); } public StrColumnBuilder enterDateStart() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "date_start", this); } public FloatColumnBuilder enterIntegrationTime() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "integration_time", this); } public StrColumnBuilder enterFrameIdStart() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "frame_id_start", this); } public StrColumnBuilder enterFrameIdEnd() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "frame_id_end", this); } public IntColumnBuilder enterFrames() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "frames", this); } public FloatColumnBuilder enterTimePeriod() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "time_period", this); } public FloatColumnBuilder enterTimeRstrtIncr() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "time_rstrt_incr", this); } } public static class DiffrnScanAxisBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "diffrn_scan_axis"; public DiffrnScanAxisBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterScanId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "scan_id", this); } public StrColumnBuilder enterAxisId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "axis_id", this); } public FloatColumnBuilder enterAngleStart() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "angle_start", this); } public FloatColumnBuilder enterAngleRange() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "angle_range", this); } public FloatColumnBuilder enterAngleIncrement() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "angle_increment", this); } public FloatColumnBuilder enterAngleRstrtIncr() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "angle_rstrt_incr", this); } public FloatColumnBuilder enterDisplacementStart() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "displacement_start", this); } public FloatColumnBuilder enterDisplacementRange() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "displacement_range", this); } public FloatColumnBuilder enterDisplacementIncrement() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "displacement_increment", this); } public FloatColumnBuilder enterDisplacementRstrtIncr() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "displacement_rstrt_incr", this); } public FloatColumnBuilder enterReferenceAngle() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "reference_angle", this); } public FloatColumnBuilder enterReferenceDisplacement() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "reference_displacement", this); } } public static class DiffrnScanCollectionBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "diffrn_scan_collection"; public DiffrnScanCollectionBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } public StrColumnBuilder enterScanId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "scan_id", this); } public StrColumnBuilder enterType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "type", this); } public FloatColumnBuilder enterTranslationWidth() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "translation_width", this); } } public static class DiffrnScanFrameBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "diffrn_scan_frame"; public DiffrnScanFrameBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterDate() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "date", this); } public StrColumnBuilder enterFrameId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "frame_id", this); } public IntColumnBuilder enterFrameNumber() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "frame_number", this); } public FloatColumnBuilder enterIntegrationTime() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "integration_time", this); } public FloatColumnBuilder enterPolariznStokesI() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "polarizn_Stokes_I", this); } public StrColumnBuilder enterScanId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "scan_id", this); } public FloatColumnBuilder enterTimePeriod() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "time_period", this); } public FloatColumnBuilder enterTimeRstrtIncr() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "time_rstrt_incr", this); } } public static class DiffrnScanFrameAxisBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "diffrn_scan_frame_axis"; public DiffrnScanFrameAxisBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterAxisId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "axis_id", this); } public FloatColumnBuilder enterAngle() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "angle", this); } public FloatColumnBuilder enterAngleIncrement() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "angle_increment", this); } public FloatColumnBuilder enterAngleRstrtIncr() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "angle_rstrt_incr", this); } public FloatColumnBuilder enterDisplacement() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "displacement", this); } public FloatColumnBuilder enterDisplacementIncrement() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "displacement_increment", this); } public FloatColumnBuilder enterDisplacementRstrtIncr() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "displacement_rstrt_incr", this); } public StrColumnBuilder enterFrameId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "frame_id", this); } public FloatColumnBuilder enterReferenceAngle() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "reference_angle", this); } public FloatColumnBuilder enterReferenceDisplacement() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "reference_displacement", this); } } public static class ArrayIntensitiesBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "array_intensities"; public ArrayIntensitiesBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterArrayId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "array_id", this); } public IntColumnBuilder enterBinaryId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "binary_id", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } public FloatColumnBuilder enterGain() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "gain", this); } public FloatColumnBuilder enterGainEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "gain_esd", this); } public StrColumnBuilder enterLinearity() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "linearity", this); } public FloatColumnBuilder enterOffset() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "offset", this); } public FloatColumnBuilder enterOverload() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "overload", this); } public FloatColumnBuilder enterPixelFastBinSize() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pixel_fast_bin_size", this); } public FloatColumnBuilder enterPixelSlowBinSize() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pixel_slow_bin_size", this); } public StrColumnBuilder enterPixelBinningMethod() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pixel_binning_method", this); } public FloatColumnBuilder enterScaling() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "scaling", this); } public FloatColumnBuilder enterUndefinedValue() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "undefined_value", this); } public FloatColumnBuilder enterUnderload() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "underload", this); } } public static class ArrayStructureBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "array_structure"; public ArrayStructureBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterByteOrder() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "byte_order", this); } public StrColumnBuilder enterCompressionType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "compression_type", this); } public StrColumnBuilder enterCompressionTypeFlag() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "compression_type_flag", this); } public StrColumnBuilder enterEncodingType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "encoding_type", this); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } } public static class ArrayDataBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "array_data"; public ArrayDataBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterArrayId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "array_id", this); } public IntColumnBuilder enterBinaryId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "binary_id", this); } public StrColumnBuilder enterData() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "data", this); } public StrColumnBuilder enterExternalDataId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "external_data_id", this); } public StrColumnBuilder enterHeaderContents() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "header_contents", this); } public StrColumnBuilder enterHeaderConvention() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "header_convention", this); } } public static class ArrayStructureListBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "array_structure_list"; public ArrayStructureListBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterArrayId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "array_id", this); } public StrColumnBuilder enterArraySectionId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "array_section_id", this); } public StrColumnBuilder enterAxisSetId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "axis_set_id", this); } public IntColumnBuilder enterDimension() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "dimension", this); } public StrColumnBuilder enterDirection() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "direction", this); } public IntColumnBuilder enterIndex() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "index", this); } public IntColumnBuilder enterPrecedence() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "precedence", this); } } public static class ArrayStructureListAxisBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "array_structure_list_axis"; public ArrayStructureListAxisBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterAxisId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "axis_id", this); } public StrColumnBuilder enterAxisSetId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "axis_set_id", this); } public FloatColumnBuilder enterAngle() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "angle", this); } public FloatColumnBuilder enterAngleIncrement() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "angle_increment", this); } public FloatColumnBuilder enterDisplacement() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "displacement", this); } public FloatColumnBuilder enterFractDisplacement() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "fract_displacement", this); } public FloatColumnBuilder enterDisplacementIncrement() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "displacement_increment", this); } public FloatColumnBuilder enterFractDisplacementIncrement() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "fract_displacement_increment", this); } public FloatColumnBuilder enterAngularPitch() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "angular_pitch", this); } public FloatColumnBuilder enterRadialPitch() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "radial_pitch", this); } public FloatColumnBuilder enterReferenceAngle() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "reference_angle", this); } public FloatColumnBuilder enterReferenceDisplacement() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "reference_displacement", this); } } public static class ArrayStructureListSectionBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "array_structure_list_section"; public ArrayStructureListSectionBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterArrayId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "array_id", this); } public IntColumnBuilder enterEnd() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "end", this); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public IntColumnBuilder enterIndex() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "index", this); } public IntColumnBuilder enterStart() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "start", this); } public IntColumnBuilder enterStride() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "stride", this); } } public static class DiffrnDataFrameBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "diffrn_data_frame"; public DiffrnDataFrameBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterArrayId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "array_id", this); } public StrColumnBuilder enterArraySectionId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "array_section_id", this); } public IntColumnBuilder enterBinaryId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "binary_id", this); } public FloatColumnBuilder enterCenterFast() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "center_fast", this); } public FloatColumnBuilder enterCenterSlow() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "center_slow", this); } public StrColumnBuilder enterCenterDerived() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "center_derived", this); } public StrColumnBuilder enterCenterUnits() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "center_units", this); } public StrColumnBuilder enterDetectorElementId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "detector_element_id", this); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } } public static class DiffrnDetectorAxisBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "diffrn_detector_axis"; public DiffrnDetectorAxisBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterAxisId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "axis_id", this); } public StrColumnBuilder enterDetectorId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "detector_id", this); } } public static class DiffrnDetectorElementBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "diffrn_detector_element"; public DiffrnDetectorElementBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterDetectorId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "detector_id", this); } public FloatColumnBuilder enterReferenceCenterFast() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "reference_center_fast", this); } public FloatColumnBuilder enterReferenceCenterSlow() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "reference_center_slow", this); } public StrColumnBuilder enterReferenceCenterUnits() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "reference_center_units", this); } } public static class IhmEntityPolySegmentBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "ihm_entity_poly_segment"; public IhmEntityPolySegmentBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterEntityId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entity_id", this); } public IntColumnBuilder enterSeqIdBegin() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "seq_id_begin", this); } public IntColumnBuilder enterSeqIdEnd() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "seq_id_end", this); } public StrColumnBuilder enterCompIdBegin() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "comp_id_begin", this); } public StrColumnBuilder enterCompIdEnd() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "comp_id_end", this); } } public static class IhmStartingModelDetailsBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "ihm_starting_model_details"; public IhmStartingModelDetailsBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterStartingModelId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "starting_model_id", this); } public StrColumnBuilder enterEntityId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entity_id", this); } public StrColumnBuilder enterEntityDescription() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entity_description", this); } public StrColumnBuilder enterAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "asym_id", this); } public IntColumnBuilder enterEntityPolySegmentId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "entity_poly_segment_id", this); } public StrColumnBuilder enterStartingModelSource() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "starting_model_source", this); } public StrColumnBuilder enterStartingModelAuthAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "starting_model_auth_asym_id", this); } public IntColumnBuilder enterStartingModelSequenceOffset() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "starting_model_sequence_offset", this); } public IntColumnBuilder enterDatasetListId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "dataset_list_id", this); } public StrColumnBuilder enterDescription() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "description", this); } } public static class IhmStartingComparativeModelsBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "ihm_starting_comparative_models"; public IhmStartingComparativeModelsBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterStartingModelId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "starting_model_id", this); } public StrColumnBuilder enterStartingModelAuthAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "starting_model_auth_asym_id", this); } public IntColumnBuilder enterStartingModelSeqIdBegin() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "starting_model_seq_id_begin", this); } public IntColumnBuilder enterStartingModelSeqIdEnd() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "starting_model_seq_id_end", this); } public StrColumnBuilder enterTemplateAuthAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "template_auth_asym_id", this); } public IntColumnBuilder enterTemplateSeqIdBegin() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "template_seq_id_begin", this); } public IntColumnBuilder enterTemplateSeqIdEnd() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "template_seq_id_end", this); } public FloatColumnBuilder enterTemplateSequenceIdentity() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "template_sequence_identity", this); } public StrColumnBuilder enterTemplateSequenceIdentityDenominator() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "template_sequence_identity_denominator", this); } public IntColumnBuilder enterTemplateDatasetListId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "template_dataset_list_id", this); } public IntColumnBuilder enterAlignmentFileId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "alignment_file_id", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } } public static class IhmStartingComputationalModelsBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "ihm_starting_computational_models"; public IhmStartingComputationalModelsBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterStartingModelId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "starting_model_id", this); } public IntColumnBuilder enterScriptFileId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "script_file_id", this); } public IntColumnBuilder enterSoftwareId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "software_id", this); } } public static class IhmStartingModelSeqDifBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "ihm_starting_model_seq_dif"; public IhmStartingModelSeqDifBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterEntityId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entity_id", this); } public StrColumnBuilder enterAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "asym_id", this); } public IntColumnBuilder enterSeqId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "seq_id", this); } public StrColumnBuilder enterCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "comp_id", this); } public StrColumnBuilder enterStartingModelId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "starting_model_id", this); } public StrColumnBuilder enterDbEntityId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "db_entity_id", this); } public StrColumnBuilder enterDbAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "db_asym_id", this); } public IntColumnBuilder enterDbSeqId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "db_seq_id", this); } public StrColumnBuilder enterDbCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "db_comp_id", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } } public static class IhmModelRepresentationBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "ihm_model_representation"; public IhmModelRepresentationBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "name", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } } public static class IhmModelRepresentationDetailsBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "ihm_model_representation_details"; public IhmModelRepresentationDetailsBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public IntColumnBuilder enterRepresentationId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "representation_id", this); } public IntColumnBuilder enterEntityPolySegmentId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "entity_poly_segment_id", this); } public StrColumnBuilder enterEntityId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entity_id", this); } public StrColumnBuilder enterEntityDescription() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entity_description", this); } public StrColumnBuilder enterEntityAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entity_asym_id", this); } public StrColumnBuilder enterModelObjectPrimitive() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "model_object_primitive", this); } public StrColumnBuilder enterStartingModelId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "starting_model_id", this); } public StrColumnBuilder enterModelMode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "model_mode", this); } public StrColumnBuilder enterModelGranularity() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "model_granularity", this); } public IntColumnBuilder enterModelObjectCount() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "model_object_count", this); } public StrColumnBuilder enterDescription() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "description", this); } } public static class IhmStructAssemblyDetailsBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "ihm_struct_assembly_details"; public IhmStructAssemblyDetailsBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public IntColumnBuilder enterAssemblyId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "assembly_id", this); } public IntColumnBuilder enterParentAssemblyId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "parent_assembly_id", this); } public StrColumnBuilder enterEntityDescription() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entity_description", this); } public StrColumnBuilder enterEntityId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entity_id", this); } public StrColumnBuilder enterAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "asym_id", this); } public IntColumnBuilder enterEntityPolySegmentId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "entity_poly_segment_id", this); } } public static class IhmStructAssemblyBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "ihm_struct_assembly"; public IhmStructAssemblyBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "name", this); } public StrColumnBuilder enterDescription() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "description", this); } } public static class IhmStructAssemblyClassBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "ihm_struct_assembly_class"; public IhmStructAssemblyClassBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "name", this); } public StrColumnBuilder enterType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "type", this); } public StrColumnBuilder enterDescription() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "description", this); } } public static class IhmStructAssemblyClassLinkBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "ihm_struct_assembly_class_link"; public IhmStructAssemblyClassLinkBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterClassId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "class_id", this); } public IntColumnBuilder enterAssemblyId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "assembly_id", this); } } public static class IhmModelingProtocolBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "ihm_modeling_protocol"; public IhmModelingProtocolBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public IntColumnBuilder enterNumSteps() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "num_steps", this); } public StrColumnBuilder enterProtocolName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "protocol_name", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } } public static class IhmModelingProtocolDetailsBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "ihm_modeling_protocol_details"; public IhmModelingProtocolDetailsBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public IntColumnBuilder enterProtocolId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "protocol_id", this); } public IntColumnBuilder enterStepId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "step_id", this); } public IntColumnBuilder enterStructAssemblyId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "struct_assembly_id", this); } public IntColumnBuilder enterDatasetGroupId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "dataset_group_id", this); } public StrColumnBuilder enterStructAssemblyDescription() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "struct_assembly_description", this); } public StrColumnBuilder enterStepName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "step_name", this); } public StrColumnBuilder enterStepMethod() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "step_method", this); } public IntColumnBuilder enterNumModelsBegin() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "num_models_begin", this); } public IntColumnBuilder enterNumModelsEnd() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "num_models_end", this); } public StrColumnBuilder enterMultiScaleFlag() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "multi_scale_flag", this); } public StrColumnBuilder enterMultiStateFlag() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "multi_state_flag", this); } public StrColumnBuilder enterOrderedFlag() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "ordered_flag", this); } public StrColumnBuilder enterEnsembleFlag() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "ensemble_flag", this); } public IntColumnBuilder enterScriptFileId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "script_file_id", this); } public IntColumnBuilder enterSoftwareId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "software_id", this); } public StrColumnBuilder enterDescription() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "description", this); } } public static class IhmMultiStateModelingBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "ihm_multi_state_modeling"; public IhmMultiStateModelingBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterStateId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "state_id", this); } public IntColumnBuilder enterStateGroupId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "state_group_id", this); } public FloatColumnBuilder enterPopulationFraction() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "population_fraction", this); } public FloatColumnBuilder enterPopulationFractionSd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "population_fraction_sd", this); } public StrColumnBuilder enterStateType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "state_type", this); } public StrColumnBuilder enterStateName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "state_name", this); } public StrColumnBuilder enterExperimentType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "experiment_type", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } } public static class IhmMultiStateModelGroupLinkBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "ihm_multi_state_model_group_link"; public IhmMultiStateModelGroupLinkBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterStateId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "state_id", this); } public IntColumnBuilder enterModelGroupId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "model_group_id", this); } } public static class IhmOrderedModelBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "ihm_ordered_model"; public IhmOrderedModelBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterProcessId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "process_id", this); } public StrColumnBuilder enterProcessDescription() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "process_description", this); } public IntColumnBuilder enterEdgeId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "edge_id", this); } public StrColumnBuilder enterEdgeDescription() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "edge_description", this); } public IntColumnBuilder enterStepId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "step_id", this); } public StrColumnBuilder enterStepDescription() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "step_description", this); } public StrColumnBuilder enterOrderedBy() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "ordered_by", this); } public IntColumnBuilder enterModelGroupIdBegin() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "model_group_id_begin", this); } public IntColumnBuilder enterModelGroupIdEnd() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "model_group_id_end", this); } } public static class IhmOrderedEnsembleBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "ihm_ordered_ensemble"; public IhmOrderedEnsembleBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterProcessId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "process_id", this); } public StrColumnBuilder enterProcessDescription() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "process_description", this); } public IntColumnBuilder enterEdgeId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "edge_id", this); } public StrColumnBuilder enterEdgeDescription() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "edge_description", this); } public IntColumnBuilder enterStepId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "step_id", this); } public StrColumnBuilder enterStepDescription() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "step_description", this); } public StrColumnBuilder enterOrderedBy() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "ordered_by", this); } public IntColumnBuilder enterModelGroupIdBegin() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "model_group_id_begin", this); } public IntColumnBuilder enterModelGroupIdEnd() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "model_group_id_end", this); } } public static class IhmModelingPostProcessBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "ihm_modeling_post_process"; public IhmModelingPostProcessBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public IntColumnBuilder enterProtocolId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "protocol_id", this); } public IntColumnBuilder enterAnalysisId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "analysis_id", this); } public IntColumnBuilder enterStepId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "step_id", this); } public IntColumnBuilder enterStructAssemblyId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "struct_assembly_id", this); } public IntColumnBuilder enterDatasetGroupId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "dataset_group_id", this); } public StrColumnBuilder enterType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "type", this); } public StrColumnBuilder enterFeature() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "feature", this); } public StrColumnBuilder enterFeatureName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "feature_name", this); } public IntColumnBuilder enterNumModelsBegin() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "num_models_begin", this); } public IntColumnBuilder enterNumModelsEnd() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "num_models_end", this); } public IntColumnBuilder enterScriptFileId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "script_file_id", this); } public IntColumnBuilder enterSoftwareId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "software_id", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } } public static class IhmEnsembleInfoBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "ihm_ensemble_info"; public IhmEnsembleInfoBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterEnsembleId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "ensemble_id", this); } public StrColumnBuilder enterEnsembleName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "ensemble_name", this); } public IntColumnBuilder enterPostProcessId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "post_process_id", this); } public IntColumnBuilder enterModelGroupId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "model_group_id", this); } public StrColumnBuilder enterModelGroupSuperimposedFlag() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "model_group_superimposed_flag", this); } public StrColumnBuilder enterEnsembleClusteringMethod() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "ensemble_clustering_method", this); } public StrColumnBuilder enterEnsembleClusteringFeature() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "ensemble_clustering_feature", this); } public IntColumnBuilder enterNumEnsembleModels() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "num_ensemble_models", this); } public IntColumnBuilder enterNumEnsembleModelsDeposited() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "num_ensemble_models_deposited", this); } public FloatColumnBuilder enterEnsemblePrecisionValue() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "ensemble_precision_value", this); } public IntColumnBuilder enterEnsembleFileId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "ensemble_file_id", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } public StrColumnBuilder enterSubSampleFlag() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "sub_sample_flag", this); } public StrColumnBuilder enterSubSamplingType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "sub_sampling_type", this); } } public static class IhmEnsembleSubSampleBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "ihm_ensemble_sub_sample"; public IhmEnsembleSubSampleBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "name", this); } public IntColumnBuilder enterEnsembleId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "ensemble_id", this); } public IntColumnBuilder enterNumModels() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "num_models", this); } public IntColumnBuilder enterNumModelsDeposited() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "num_models_deposited", this); } public IntColumnBuilder enterModelGroupId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "model_group_id", this); } public IntColumnBuilder enterFileId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "file_id", this); } } public static class IhmModelListBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "ihm_model_list"; public IhmModelListBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterModelId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "model_id", this); } public StrColumnBuilder enterModelName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "model_name", this); } public IntColumnBuilder enterAssemblyId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "assembly_id", this); } public IntColumnBuilder enterProtocolId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "protocol_id", this); } public IntColumnBuilder enterRepresentationId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "representation_id", this); } } public static class IhmModelGroupBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "ihm_model_group"; public IhmModelGroupBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "name", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } } public static class IhmModelGroupLinkBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "ihm_model_group_link"; public IhmModelGroupLinkBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterModelId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "model_id", this); } public IntColumnBuilder enterGroupId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "group_id", this); } } public static class IhmModelRepresentativeBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "ihm_model_representative"; public IhmModelRepresentativeBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public IntColumnBuilder enterModelGroupId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "model_group_id", this); } public IntColumnBuilder enterModelId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "model_id", this); } public StrColumnBuilder enterSelectionCriteria() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "selection_criteria", this); } } public static class IhmDatasetListBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "ihm_dataset_list"; public IhmDatasetListBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterDataType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "data_type", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } public StrColumnBuilder enterDatabaseHosted() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "database_hosted", this); } } public static class IhmDatasetGroupBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "ihm_dataset_group"; public IhmDatasetGroupBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "name", this); } public StrColumnBuilder enterApplication() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "application", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } } public static class IhmDatasetGroupLinkBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "ihm_dataset_group_link"; public IhmDatasetGroupLinkBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterDatasetListId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "dataset_list_id", this); } public IntColumnBuilder enterGroupId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "group_id", this); } } public static class IhmRelatedDatasetsBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "ihm_related_datasets"; public IhmRelatedDatasetsBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterDatasetListIdDerived() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "dataset_list_id_derived", this); } public IntColumnBuilder enterDatasetListIdPrimary() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "dataset_list_id_primary", this); } public IntColumnBuilder enterTransformationId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "transformation_id", this); } } public static class IhmDataTransformationBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "ihm_data_transformation"; public IhmDataTransformationBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public FloatColumnBuilder enterRotMatrix11() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "rot_matrix[1][1]", this); } public FloatColumnBuilder enterRotMatrix21() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "rot_matrix[2][1]", this); } public FloatColumnBuilder enterRotMatrix31() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "rot_matrix[3][1]", this); } public FloatColumnBuilder enterRotMatrix12() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "rot_matrix[1][2]", this); } public FloatColumnBuilder enterRotMatrix22() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "rot_matrix[2][2]", this); } public FloatColumnBuilder enterRotMatrix32() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "rot_matrix[3][2]", this); } public FloatColumnBuilder enterRotMatrix13() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "rot_matrix[1][3]", this); } public FloatColumnBuilder enterRotMatrix23() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "rot_matrix[2][3]", this); } public FloatColumnBuilder enterRotMatrix33() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "rot_matrix[3][3]", this); } public FloatColumnBuilder enterTrVector1() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "tr_vector[1]", this); } public FloatColumnBuilder enterTrVector2() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "tr_vector[2]", this); } public FloatColumnBuilder enterTrVector3() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "tr_vector[3]", this); } } public static class IhmDatasetRelatedDbReferenceBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "ihm_dataset_related_db_reference"; public IhmDatasetRelatedDbReferenceBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public IntColumnBuilder enterDatasetListId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "dataset_list_id", this); } public StrColumnBuilder enterDbName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "db_name", this); } public StrColumnBuilder enterAccessionCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "accession_code", this); } public StrColumnBuilder enterVersion() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "version", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } } public static class IhmExternalReferenceInfoBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "ihm_external_reference_info"; public IhmExternalReferenceInfoBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterReferenceId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "reference_id", this); } public StrColumnBuilder enterReferenceProvider() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "reference_provider", this); } public StrColumnBuilder enterReferenceType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "reference_type", this); } public StrColumnBuilder enterReference() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "reference", this); } public StrColumnBuilder enterRefersTo() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "refers_to", this); } public StrColumnBuilder enterAssociatedUrl() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "associated_url", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } } public static class IhmExternalFilesBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "ihm_external_files"; public IhmExternalFilesBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public IntColumnBuilder enterReferenceId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "reference_id", this); } public StrColumnBuilder enterFilePath() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "file_path", this); } public StrColumnBuilder enterFileFormat() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "file_format", this); } public StrColumnBuilder enterContentType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "content_type", this); } public FloatColumnBuilder enterFileSizeBytes() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "file_size_bytes", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } } public static class IhmDatasetExternalReferenceBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "ihm_dataset_external_reference"; public IhmDatasetExternalReferenceBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public IntColumnBuilder enterDatasetListId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "dataset_list_id", this); } public IntColumnBuilder enterFileId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "file_id", this); } } public static class IhmLocalizationDensityFilesBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "ihm_localization_density_files"; public IhmLocalizationDensityFilesBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public IntColumnBuilder enterFileId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "file_id", this); } public IntColumnBuilder enterEnsembleId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "ensemble_id", this); } public StrColumnBuilder enterEntityId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entity_id", this); } public IntColumnBuilder enterEntityPolySegmentId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "entity_poly_segment_id", this); } public StrColumnBuilder enterAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "asym_id", this); } } public static class IhmPredictedContactRestraintBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "ihm_predicted_contact_restraint"; public IhmPredictedContactRestraintBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public IntColumnBuilder enterGroupId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "group_id", this); } public StrColumnBuilder enterEntityDescription1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entity_description_1", this); } public StrColumnBuilder enterEntityDescription2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entity_description_2", this); } public StrColumnBuilder enterEntityId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entity_id_1", this); } public StrColumnBuilder enterEntityId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entity_id_2", this); } public StrColumnBuilder enterAsymId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "asym_id_1", this); } public StrColumnBuilder enterAsymId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "asym_id_2", this); } public StrColumnBuilder enterCompId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "comp_id_1", this); } public StrColumnBuilder enterCompId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "comp_id_2", this); } public IntColumnBuilder enterSeqId1() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "seq_id_1", this); } public IntColumnBuilder enterSeqId2() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "seq_id_2", this); } public StrColumnBuilder enterRepAtom1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "rep_atom_1", this); } public StrColumnBuilder enterRepAtom2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "rep_atom_2", this); } public FloatColumnBuilder enterDistanceLowerLimit() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "distance_lower_limit", this); } public FloatColumnBuilder enterDistanceUpperLimit() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "distance_upper_limit", this); } public FloatColumnBuilder enterProbability() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "probability", this); } public StrColumnBuilder enterRestraintType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "restraint_type", this); } public StrColumnBuilder enterModelGranularity() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "model_granularity", this); } public IntColumnBuilder enterDatasetListId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "dataset_list_id", this); } public IntColumnBuilder enterSoftwareId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "software_id", this); } } public static class IhmHydroxylRadicalFpRestraintBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "ihm_hydroxyl_radical_fp_restraint"; public IhmHydroxylRadicalFpRestraintBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public IntColumnBuilder enterGroupId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "group_id", this); } public StrColumnBuilder enterEntityDescription() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entity_description", this); } public StrColumnBuilder enterEntityId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entity_id", this); } public StrColumnBuilder enterAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "asym_id", this); } public StrColumnBuilder enterCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "comp_id", this); } public IntColumnBuilder enterSeqId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "seq_id", this); } public FloatColumnBuilder enterFpRate() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "fp_rate", this); } public FloatColumnBuilder enterFpRateError() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "fp_rate_error", this); } public FloatColumnBuilder enterLogPf() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "log_pf", this); } public FloatColumnBuilder enterLogPfError() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "log_pf_error", this); } public FloatColumnBuilder enterPredictedSasa() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "predicted_sasa", this); } public IntColumnBuilder enterDatasetListId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "dataset_list_id", this); } public IntColumnBuilder enterSoftwareId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "software_id", this); } } public static class IhmChemicalComponentDescriptorBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "ihm_chemical_component_descriptor"; public IhmChemicalComponentDescriptorBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterChemicalName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "chemical_name", this); } public StrColumnBuilder enterCommonName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "common_name", this); } public StrColumnBuilder enterAuthName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_name", this); } public StrColumnBuilder enterSmiles() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "smiles", this); } public StrColumnBuilder enterSmilesCanonical() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "smiles_canonical", this); } public StrColumnBuilder enterInchi() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "inchi", this); } public StrColumnBuilder enterInchiKey() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "inchi_key", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } } public static class IhmProbeListBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "ihm_probe_list"; public IhmProbeListBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterProbeId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "probe_id", this); } public StrColumnBuilder enterProbeName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "probe_name", this); } public StrColumnBuilder enterReactiveProbeFlag() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "reactive_probe_flag", this); } public StrColumnBuilder enterReactiveProbeName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "reactive_probe_name", this); } public StrColumnBuilder enterProbeOrigin() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "probe_origin", this); } public StrColumnBuilder enterProbeLinkType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "probe_link_type", this); } public IntColumnBuilder enterProbeChemCompDescriptorId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "probe_chem_comp_descriptor_id", this); } public IntColumnBuilder enterReactiveProbeChemCompDescriptorId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "reactive_probe_chem_comp_descriptor_id", this); } } public static class IhmPolyProbePositionBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "ihm_poly_probe_position"; public IhmPolyProbePositionBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterEntityId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entity_id", this); } public StrColumnBuilder enterEntityDescription() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entity_description", this); } public IntColumnBuilder enterSeqId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "seq_id", this); } public StrColumnBuilder enterCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "comp_id", this); } public StrColumnBuilder enterMutationFlag() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "mutation_flag", this); } public StrColumnBuilder enterMutResChemCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "mut_res_chem_comp_id", this); } public StrColumnBuilder enterModificationFlag() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "modification_flag", this); } public IntColumnBuilder enterModResChemCompDescriptorId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "mod_res_chem_comp_descriptor_id", this); } public StrColumnBuilder enterDescription() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "description", this); } } public static class IhmPolyProbeConjugateBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "ihm_poly_probe_conjugate"; public IhmPolyProbeConjugateBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public IntColumnBuilder enterProbeId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "probe_id", this); } public IntColumnBuilder enterPositionId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "position_id", this); } public IntColumnBuilder enterChemCompDescriptorId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "chem_comp_descriptor_id", this); } public StrColumnBuilder enterAmbiguousStoichiometryFlag() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "ambiguous_stoichiometry_flag", this); } public FloatColumnBuilder enterProbeStoichiometry() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "probe_stoichiometry", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } public IntColumnBuilder enterDatasetListId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "dataset_list_id", this); } } public static class IhmLigandProbeBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "ihm_ligand_probe"; public IhmLigandProbeBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterProbeId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "probe_id", this); } public StrColumnBuilder enterEntityId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entity_id", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } public IntColumnBuilder enterDatasetListId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "dataset_list_id", this); } } public static class IhmEprRestraintBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "ihm_epr_restraint"; public IhmEprRestraintBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterOrdinalId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "ordinal_id", this); } public IntColumnBuilder enterDatasetListId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "dataset_list_id", this); } public IntColumnBuilder enterModelId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "model_id", this); } public StrColumnBuilder enterFittingParticleType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "fitting_particle_type", this); } public StrColumnBuilder enterFittingMethod() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "fitting_method", this); } public StrColumnBuilder enterFittingMethodCitationId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "fitting_method_citation_id", this); } public StrColumnBuilder enterFittingState() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "fitting_state", this); } public IntColumnBuilder enterFittingSoftwareId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "fitting_software_id", this); } public FloatColumnBuilder enterChiValue() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "chi_value", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } } public static class IhmCrossLinkListBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "ihm_cross_link_list"; public IhmCrossLinkListBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public IntColumnBuilder enterGroupId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "group_id", this); } public StrColumnBuilder enterEntityDescription1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entity_description_1", this); } public StrColumnBuilder enterEntityDescription2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entity_description_2", this); } public StrColumnBuilder enterEntityId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entity_id_1", this); } public StrColumnBuilder enterEntityId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entity_id_2", this); } public StrColumnBuilder enterCompId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "comp_id_1", this); } public StrColumnBuilder enterCompId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "comp_id_2", this); } public IntColumnBuilder enterSeqId1() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "seq_id_1", this); } public IntColumnBuilder enterSeqId2() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "seq_id_2", this); } public StrColumnBuilder enterLinkerType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "linker_type", this); } public IntColumnBuilder enterLinkerChemCompDescriptorId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "linker_chem_comp_descriptor_id", this); } public IntColumnBuilder enterDatasetListId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "dataset_list_id", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } } public static class IhmCrossLinkRestraintBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "ihm_cross_link_restraint"; public IhmCrossLinkRestraintBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public IntColumnBuilder enterGroupId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "group_id", this); } public StrColumnBuilder enterEntityId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entity_id_1", this); } public StrColumnBuilder enterEntityId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entity_id_2", this); } public StrColumnBuilder enterAsymId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "asym_id_1", this); } public StrColumnBuilder enterAsymId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "asym_id_2", this); } public StrColumnBuilder enterCompId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "comp_id_1", this); } public StrColumnBuilder enterCompId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "comp_id_2", this); } public IntColumnBuilder enterSeqId1() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "seq_id_1", this); } public IntColumnBuilder enterSeqId2() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "seq_id_2", this); } public StrColumnBuilder enterAtomId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_id_1", this); } public StrColumnBuilder enterAtomId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_id_2", this); } public StrColumnBuilder enterRestraintType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "restraint_type", this); } public StrColumnBuilder enterConditionalCrosslinkFlag() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "conditional_crosslink_flag", this); } public StrColumnBuilder enterModelGranularity() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "model_granularity", this); } public FloatColumnBuilder enterDistanceThreshold() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "distance_threshold", this); } public FloatColumnBuilder enterPsi() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "psi", this); } public FloatColumnBuilder enterSigma1() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "sigma_1", this); } public FloatColumnBuilder enterSigma2() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "sigma_2", this); } public StrColumnBuilder enterPseudoSiteFlag() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "pseudo_site_flag", this); } } public static class IhmCrossLinkPseudoSiteBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "ihm_cross_link_pseudo_site"; public IhmCrossLinkPseudoSiteBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public IntColumnBuilder enterRestraintId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "restraint_id", this); } public StrColumnBuilder enterCrossLinkPartner() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "cross_link_partner", this); } public IntColumnBuilder enterPseudoSiteId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "pseudo_site_id", this); } public IntColumnBuilder enterModelId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "model_id", this); } } public static class IhmCrossLinkResultBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "ihm_cross_link_result"; public IhmCrossLinkResultBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public IntColumnBuilder enterRestraintId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "restraint_id", this); } public IntColumnBuilder enterEnsembleId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "ensemble_id", this); } public IntColumnBuilder enterNumModels() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "num_models", this); } public FloatColumnBuilder enterDistanceThreshold() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "distance_threshold", this); } public FloatColumnBuilder enterMedianDistance() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "median_distance", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } } public static class IhmCrossLinkResultParametersBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "ihm_cross_link_result_parameters"; public IhmCrossLinkResultParametersBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public IntColumnBuilder enterRestraintId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "restraint_id", this); } public IntColumnBuilder enterModelId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "model_id", this); } public FloatColumnBuilder enterPsi() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "psi", this); } public FloatColumnBuilder enterSigma1() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "sigma_1", this); } public FloatColumnBuilder enterSigma2() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "sigma_2", this); } } public static class Ihm2demClassAverageRestraintBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "ihm_2dem_class_average_restraint"; public Ihm2demClassAverageRestraintBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public IntColumnBuilder enterDatasetListId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "dataset_list_id", this); } public IntColumnBuilder enterNumberRawMicrographs() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "number_raw_micrographs", this); } public FloatColumnBuilder enterPixelSizeWidth() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pixel_size_width", this); } public FloatColumnBuilder enterPixelSizeHeight() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "pixel_size_height", this); } public FloatColumnBuilder enterImageResolution() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "image_resolution", this); } public StrColumnBuilder enterImageSegmentFlag() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "image_segment_flag", this); } public IntColumnBuilder enterNumberOfProjections() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "number_of_projections", this); } public IntColumnBuilder enterStructAssemblyId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "struct_assembly_id", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } } public static class Ihm2demClassAverageFittingBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "ihm_2dem_class_average_fitting"; public Ihm2demClassAverageFittingBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public IntColumnBuilder enterRestraintId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "restraint_id", this); } public IntColumnBuilder enterModelId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "model_id", this); } public FloatColumnBuilder enterCrossCorrelationCoefficient() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "cross_correlation_coefficient", this); } public FloatColumnBuilder enterRotMatrix11() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "rot_matrix[1][1]", this); } public FloatColumnBuilder enterRotMatrix21() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "rot_matrix[2][1]", this); } public FloatColumnBuilder enterRotMatrix31() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "rot_matrix[3][1]", this); } public FloatColumnBuilder enterRotMatrix12() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "rot_matrix[1][2]", this); } public FloatColumnBuilder enterRotMatrix22() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "rot_matrix[2][2]", this); } public FloatColumnBuilder enterRotMatrix32() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "rot_matrix[3][2]", this); } public FloatColumnBuilder enterRotMatrix13() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "rot_matrix[1][3]", this); } public FloatColumnBuilder enterRotMatrix23() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "rot_matrix[2][3]", this); } public FloatColumnBuilder enterRotMatrix33() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "rot_matrix[3][3]", this); } public FloatColumnBuilder enterTrVector1() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "tr_vector[1]", this); } public FloatColumnBuilder enterTrVector2() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "tr_vector[2]", this); } public FloatColumnBuilder enterTrVector3() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "tr_vector[3]", this); } } public static class Ihm3demRestraintBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "ihm_3dem_restraint"; public Ihm3demRestraintBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public IntColumnBuilder enterDatasetListId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "dataset_list_id", this); } public IntColumnBuilder enterModelId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "model_id", this); } public IntColumnBuilder enterStructAssemblyId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "struct_assembly_id", this); } public StrColumnBuilder enterFittingMethod() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "fitting_method", this); } public IntColumnBuilder enterNumberOfGaussians() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "number_of_gaussians", this); } public StrColumnBuilder enterMapSegmentFlag() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "map_segment_flag", this); } public FloatColumnBuilder enterCrossCorrelationCoefficient() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "cross_correlation_coefficient", this); } public StrColumnBuilder enterFittingMethodCitationId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "fitting_method_citation_id", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } } public static class IhmSasRestraintBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "ihm_sas_restraint"; public IhmSasRestraintBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public IntColumnBuilder enterDatasetListId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "dataset_list_id", this); } public IntColumnBuilder enterModelId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "model_id", this); } public IntColumnBuilder enterStructAssemblyId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "struct_assembly_id", this); } public StrColumnBuilder enterProfileSegmentFlag() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "profile_segment_flag", this); } public StrColumnBuilder enterFittingAtomType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "fitting_atom_type", this); } public StrColumnBuilder enterFittingMethod() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "fitting_method", this); } public StrColumnBuilder enterFittingState() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "fitting_state", this); } public FloatColumnBuilder enterRadiusOfGyration() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "radius_of_gyration", this); } public FloatColumnBuilder enterChiValue() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "chi_value", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } } public static class IhmHdxRestraintBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "ihm_hdx_restraint"; public IhmHdxRestraintBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public IntColumnBuilder enterFeatureId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "feature_id", this); } public FloatColumnBuilder enterProtectionFactor() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "protection_factor", this); } public IntColumnBuilder enterDatasetListId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "dataset_list_id", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } } public static class IhmStartingModelCoordBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "ihm_starting_model_coord"; public IhmStartingModelCoordBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterOrdinalId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "ordinal_id", this); } public StrColumnBuilder enterStartingModelId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "starting_model_id", this); } public StrColumnBuilder enterGroupPDB() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "group_PDB", this); } public IntColumnBuilder enterId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterTypeSymbol() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "type_symbol", this); } public StrColumnBuilder enterEntityId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entity_id", this); } public StrColumnBuilder enterAtomId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_id", this); } public StrColumnBuilder enterCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "comp_id", this); } public IntColumnBuilder enterSeqId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "seq_id", this); } public StrColumnBuilder enterAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "asym_id", this); } public FloatColumnBuilder enterCartnX() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "Cartn_x", this); } public FloatColumnBuilder enterCartnY() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "Cartn_y", this); } public FloatColumnBuilder enterCartnZ() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "Cartn_z", this); } public FloatColumnBuilder enterBIsoOrEquiv() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "B_iso_or_equiv", this); } public IntColumnBuilder enterFormalCharge() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "formal_charge", this); } } public static class IhmSphereObjSiteBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "ihm_sphere_obj_site"; public IhmSphereObjSiteBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterEntityId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entity_id", this); } public IntColumnBuilder enterSeqIdBegin() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "seq_id_begin", this); } public IntColumnBuilder enterSeqIdEnd() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "seq_id_end", this); } public StrColumnBuilder enterAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "asym_id", this); } public FloatColumnBuilder enterCartnX() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "Cartn_x", this); } public FloatColumnBuilder enterCartnY() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "Cartn_y", this); } public FloatColumnBuilder enterCartnZ() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "Cartn_z", this); } public FloatColumnBuilder enterObjectRadius() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "object_radius", this); } public FloatColumnBuilder enterRmsf() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "rmsf", this); } public IntColumnBuilder enterModelId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "model_id", this); } } public static class IhmGaussianObjSiteBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "ihm_gaussian_obj_site"; public IhmGaussianObjSiteBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterEntityId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entity_id", this); } public IntColumnBuilder enterSeqIdBegin() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "seq_id_begin", this); } public IntColumnBuilder enterSeqIdEnd() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "seq_id_end", this); } public StrColumnBuilder enterAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "asym_id", this); } public FloatColumnBuilder enterMeanCartnX() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "mean_Cartn_x", this); } public FloatColumnBuilder enterMeanCartnY() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "mean_Cartn_y", this); } public FloatColumnBuilder enterMeanCartnZ() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "mean_Cartn_z", this); } public FloatColumnBuilder enterWeight() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "weight", this); } public FloatColumnBuilder enterCovarianceMatrix11() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "covariance_matrix[1][1]", this); } public FloatColumnBuilder enterCovarianceMatrix12() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "covariance_matrix[1][2]", this); } public FloatColumnBuilder enterCovarianceMatrix13() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "covariance_matrix[1][3]", this); } public FloatColumnBuilder enterCovarianceMatrix21() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "covariance_matrix[2][1]", this); } public FloatColumnBuilder enterCovarianceMatrix22() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "covariance_matrix[2][2]", this); } public FloatColumnBuilder enterCovarianceMatrix23() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "covariance_matrix[2][3]", this); } public FloatColumnBuilder enterCovarianceMatrix31() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "covariance_matrix[3][1]", this); } public FloatColumnBuilder enterCovarianceMatrix32() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "covariance_matrix[3][2]", this); } public FloatColumnBuilder enterCovarianceMatrix33() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "covariance_matrix[3][3]", this); } public IntColumnBuilder enterModelId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "model_id", this); } } public static class IhmGaussianObjEnsembleBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "ihm_gaussian_obj_ensemble"; public IhmGaussianObjEnsembleBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterEntityId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entity_id", this); } public IntColumnBuilder enterSeqIdBegin() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "seq_id_begin", this); } public IntColumnBuilder enterSeqIdEnd() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "seq_id_end", this); } public StrColumnBuilder enterAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "asym_id", this); } public FloatColumnBuilder enterMeanCartnX() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "mean_Cartn_x", this); } public FloatColumnBuilder enterMeanCartnY() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "mean_Cartn_y", this); } public FloatColumnBuilder enterMeanCartnZ() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "mean_Cartn_z", this); } public FloatColumnBuilder enterWeight() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "weight", this); } public FloatColumnBuilder enterCovarianceMatrix11() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "covariance_matrix[1][1]", this); } public FloatColumnBuilder enterCovarianceMatrix12() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "covariance_matrix[1][2]", this); } public FloatColumnBuilder enterCovarianceMatrix13() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "covariance_matrix[1][3]", this); } public FloatColumnBuilder enterCovarianceMatrix21() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "covariance_matrix[2][1]", this); } public FloatColumnBuilder enterCovarianceMatrix22() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "covariance_matrix[2][2]", this); } public FloatColumnBuilder enterCovarianceMatrix23() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "covariance_matrix[2][3]", this); } public FloatColumnBuilder enterCovarianceMatrix31() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "covariance_matrix[3][1]", this); } public FloatColumnBuilder enterCovarianceMatrix32() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "covariance_matrix[3][2]", this); } public FloatColumnBuilder enterCovarianceMatrix33() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "covariance_matrix[3][3]", this); } public IntColumnBuilder enterEnsembleId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "ensemble_id", this); } } public static class IhmPseudoSiteBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "ihm_pseudo_site"; public IhmPseudoSiteBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public FloatColumnBuilder enterCartnX() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "Cartn_x", this); } public FloatColumnBuilder enterCartnY() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "Cartn_y", this); } public FloatColumnBuilder enterCartnZ() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "Cartn_z", this); } public FloatColumnBuilder enterRadius() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "radius", this); } public StrColumnBuilder enterDescription() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "description", this); } } public static class IhmResiduesNotModeledBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "ihm_residues_not_modeled"; public IhmResiduesNotModeledBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public IntColumnBuilder enterModelId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "model_id", this); } public StrColumnBuilder enterEntityDescription() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entity_description", this); } public StrColumnBuilder enterEntityId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entity_id", this); } public StrColumnBuilder enterAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "asym_id", this); } public IntColumnBuilder enterSeqIdBegin() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "seq_id_begin", this); } public IntColumnBuilder enterSeqIdEnd() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "seq_id_end", this); } public StrColumnBuilder enterCompIdBegin() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "comp_id_begin", this); } public StrColumnBuilder enterCompIdEnd() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "comp_id_end", this); } public StrColumnBuilder enterReason() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "reason", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } } public static class IhmFeatureListBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "ihm_feature_list"; public IhmFeatureListBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterFeatureId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "feature_id", this); } public StrColumnBuilder enterFeatureType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "feature_type", this); } public StrColumnBuilder enterEntityType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entity_type", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } } public static class IhmPseudoSiteFeatureBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "ihm_pseudo_site_feature"; public IhmPseudoSiteFeatureBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterFeatureId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "feature_id", this); } public IntColumnBuilder enterPseudoSiteId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "pseudo_site_id", this); } } public static class IhmPolyAtomFeatureBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "ihm_poly_atom_feature"; public IhmPolyAtomFeatureBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterOrdinalId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "ordinal_id", this); } public IntColumnBuilder enterFeatureId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "feature_id", this); } public StrColumnBuilder enterEntityId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entity_id", this); } public StrColumnBuilder enterAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "asym_id", this); } public StrColumnBuilder enterCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "comp_id", this); } public IntColumnBuilder enterSeqId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "seq_id", this); } public StrColumnBuilder enterAtomId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_id", this); } } public static class IhmPolyResidueFeatureBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "ihm_poly_residue_feature"; public IhmPolyResidueFeatureBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterOrdinalId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "ordinal_id", this); } public IntColumnBuilder enterFeatureId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "feature_id", this); } public StrColumnBuilder enterEntityId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entity_id", this); } public StrColumnBuilder enterAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "asym_id", this); } public StrColumnBuilder enterCompIdBegin() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "comp_id_begin", this); } public StrColumnBuilder enterCompIdEnd() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "comp_id_end", this); } public IntColumnBuilder enterSeqIdBegin() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "seq_id_begin", this); } public IntColumnBuilder enterSeqIdEnd() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "seq_id_end", this); } public StrColumnBuilder enterResidueRangeGranularity() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "residue_range_granularity", this); } public StrColumnBuilder enterRepAtom() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "rep_atom", this); } public StrColumnBuilder enterInterfaceResidueFlag() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "interface_residue_flag", this); } } public static class IhmNonPolyFeatureBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "ihm_non_poly_feature"; public IhmNonPolyFeatureBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterOrdinalId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "ordinal_id", this); } public IntColumnBuilder enterFeatureId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "feature_id", this); } public StrColumnBuilder enterEntityId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entity_id", this); } public StrColumnBuilder enterAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "asym_id", this); } public StrColumnBuilder enterCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "comp_id", this); } public StrColumnBuilder enterAtomId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_id", this); } } public static class IhmInterfaceResidueFeatureBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "ihm_interface_residue_feature"; public IhmInterfaceResidueFeatureBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterOrdinalId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "ordinal_id", this); } public IntColumnBuilder enterFeatureId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "feature_id", this); } public StrColumnBuilder enterBindingPartnerEntityId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "binding_partner_entity_id", this); } public StrColumnBuilder enterBindingPartnerAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "binding_partner_asym_id", this); } public IntColumnBuilder enterDatasetListId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "dataset_list_id", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } } public static class IhmDerivedDistanceRestraintBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "ihm_derived_distance_restraint"; public IhmDerivedDistanceRestraintBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public IntColumnBuilder enterGroupId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "group_id", this); } public IntColumnBuilder enterFeatureId1() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "feature_id_1", this); } public IntColumnBuilder enterFeatureId2() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "feature_id_2", this); } public StrColumnBuilder enterGroupConditionality() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "group_conditionality", this); } public FloatColumnBuilder enterRandomExclusionFraction() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "random_exclusion_fraction", this); } public FloatColumnBuilder enterDistanceLowerLimit() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "distance_lower_limit", this); } public FloatColumnBuilder enterDistanceUpperLimit() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "distance_upper_limit", this); } public FloatColumnBuilder enterDistanceLowerLimitEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "distance_lower_limit_esd", this); } public FloatColumnBuilder enterDistanceUpperLimitEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "distance_upper_limit_esd", this); } public FloatColumnBuilder enterProbability() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "probability", this); } public StrColumnBuilder enterRestraintType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "restraint_type", this); } public FloatColumnBuilder enterMicValue() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "mic_value", this); } public FloatColumnBuilder enterDistanceThresholdMean() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "distance_threshold_mean", this); } public FloatColumnBuilder enterDistanceThresholdEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "distance_threshold_esd", this); } public IntColumnBuilder enterDatasetListId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "dataset_list_id", this); } } public static class IhmDerivedAngleRestraintBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "ihm_derived_angle_restraint"; public IhmDerivedAngleRestraintBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public IntColumnBuilder enterGroupId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "group_id", this); } public IntColumnBuilder enterFeatureId1() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "feature_id_1", this); } public IntColumnBuilder enterFeatureId2() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "feature_id_2", this); } public IntColumnBuilder enterFeatureId3() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "feature_id_3", this); } public StrColumnBuilder enterGroupConditionality() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "group_conditionality", this); } public FloatColumnBuilder enterAngleLowerLimit() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "angle_lower_limit", this); } public FloatColumnBuilder enterAngleUpperLimit() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "angle_upper_limit", this); } public FloatColumnBuilder enterAngleLowerLimitEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "angle_lower_limit_esd", this); } public FloatColumnBuilder enterAngleUpperLimitEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "angle_upper_limit_esd", this); } public FloatColumnBuilder enterProbability() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "probability", this); } public StrColumnBuilder enterRestraintType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "restraint_type", this); } public FloatColumnBuilder enterAngleThresholdMean() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "angle_threshold_mean", this); } public FloatColumnBuilder enterAngleThresholdEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "angle_threshold_esd", this); } public IntColumnBuilder enterDatasetListId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "dataset_list_id", this); } } public static class IhmDerivedDihedralRestraintBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "ihm_derived_dihedral_restraint"; public IhmDerivedDihedralRestraintBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public IntColumnBuilder enterGroupId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "group_id", this); } public IntColumnBuilder enterFeatureId1() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "feature_id_1", this); } public IntColumnBuilder enterFeatureId2() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "feature_id_2", this); } public IntColumnBuilder enterFeatureId3() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "feature_id_3", this); } public IntColumnBuilder enterFeatureId4() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "feature_id_4", this); } public StrColumnBuilder enterGroupConditionality() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "group_conditionality", this); } public FloatColumnBuilder enterDihedralLowerLimit() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "dihedral_lower_limit", this); } public FloatColumnBuilder enterDihedralUpperLimit() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "dihedral_upper_limit", this); } public FloatColumnBuilder enterDihedralLowerLimitEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "dihedral_lower_limit_esd", this); } public FloatColumnBuilder enterDihedralUpperLimitEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "dihedral_upper_limit_esd", this); } public FloatColumnBuilder enterProbability() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "probability", this); } public StrColumnBuilder enterRestraintType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "restraint_type", this); } public FloatColumnBuilder enterDihedralThresholdMean() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "dihedral_threshold_mean", this); } public FloatColumnBuilder enterDihedralThresholdEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "dihedral_threshold_esd", this); } public IntColumnBuilder enterDatasetListId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "dataset_list_id", this); } } public static class IhmGeometricObjectListBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "ihm_geometric_object_list"; public IhmGeometricObjectListBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterObjectId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "object_id", this); } public StrColumnBuilder enterObjectType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "object_type", this); } public StrColumnBuilder enterObjectName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "object_name", this); } public StrColumnBuilder enterObjectDescription() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "object_description", this); } } public static class IhmGeometricObjectCenterBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "ihm_geometric_object_center"; public IhmGeometricObjectCenterBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public FloatColumnBuilder enterXcoord() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "xcoord", this); } public FloatColumnBuilder enterYcoord() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "ycoord", this); } public FloatColumnBuilder enterZcoord() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "zcoord", this); } } public static class IhmGeometricObjectTransformationBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "ihm_geometric_object_transformation"; public IhmGeometricObjectTransformationBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public FloatColumnBuilder enterRotMatrix11() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "rot_matrix[1][1]", this); } public FloatColumnBuilder enterRotMatrix21() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "rot_matrix[2][1]", this); } public FloatColumnBuilder enterRotMatrix31() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "rot_matrix[3][1]", this); } public FloatColumnBuilder enterRotMatrix12() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "rot_matrix[1][2]", this); } public FloatColumnBuilder enterRotMatrix22() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "rot_matrix[2][2]", this); } public FloatColumnBuilder enterRotMatrix32() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "rot_matrix[3][2]", this); } public FloatColumnBuilder enterRotMatrix13() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "rot_matrix[1][3]", this); } public FloatColumnBuilder enterRotMatrix23() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "rot_matrix[2][3]", this); } public FloatColumnBuilder enterRotMatrix33() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "rot_matrix[3][3]", this); } public FloatColumnBuilder enterTrVector1() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "tr_vector[1]", this); } public FloatColumnBuilder enterTrVector2() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "tr_vector[2]", this); } public FloatColumnBuilder enterTrVector3() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "tr_vector[3]", this); } } public static class IhmGeometricObjectSphereBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "ihm_geometric_object_sphere"; public IhmGeometricObjectSphereBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterObjectId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "object_id", this); } public IntColumnBuilder enterCenterId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "center_id", this); } public IntColumnBuilder enterTransformationId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "transformation_id", this); } public FloatColumnBuilder enterRadiusR() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "radius_r", this); } } public static class IhmGeometricObjectTorusBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "ihm_geometric_object_torus"; public IhmGeometricObjectTorusBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterObjectId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "object_id", this); } public IntColumnBuilder enterCenterId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "center_id", this); } public IntColumnBuilder enterTransformationId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "transformation_id", this); } public FloatColumnBuilder enterMajorRadiusR() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "major_radius_R", this); } public FloatColumnBuilder enterMinorRadiusR() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "minor_radius_r", this); } } public static class IhmGeometricObjectHalfTorusBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "ihm_geometric_object_half_torus"; public IhmGeometricObjectHalfTorusBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterObjectId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "object_id", this); } public FloatColumnBuilder enterThicknessTh() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "thickness_th", this); } public StrColumnBuilder enterSection() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "section", this); } } public static class IhmGeometricObjectAxisBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "ihm_geometric_object_axis"; public IhmGeometricObjectAxisBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterObjectId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "object_id", this); } public StrColumnBuilder enterAxisType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "axis_type", this); } public IntColumnBuilder enterTransformationId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "transformation_id", this); } } public static class IhmGeometricObjectPlaneBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "ihm_geometric_object_plane"; public IhmGeometricObjectPlaneBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterObjectId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "object_id", this); } public StrColumnBuilder enterPlaneType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "plane_type", this); } public IntColumnBuilder enterTransformationId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "transformation_id", this); } } public static class IhmGeometricObjectDistanceRestraintBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "ihm_geometric_object_distance_restraint"; public IhmGeometricObjectDistanceRestraintBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public IntColumnBuilder enterObjectId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "object_id", this); } public IntColumnBuilder enterFeatureId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "feature_id", this); } public StrColumnBuilder enterObjectCharacteristic() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "object_characteristic", this); } public StrColumnBuilder enterRestraintType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "restraint_type", this); } public FloatColumnBuilder enterHarmonicForceConstant() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "harmonic_force_constant", this); } public StrColumnBuilder enterGroupConditionality() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "group_conditionality", this); } public FloatColumnBuilder enterDistanceLowerLimit() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "distance_lower_limit", this); } public FloatColumnBuilder enterDistanceUpperLimit() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "distance_upper_limit", this); } public FloatColumnBuilder enterDistanceLowerLimitEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "distance_lower_limit_esd", this); } public FloatColumnBuilder enterDistanceUpperLimitEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "distance_upper_limit_esd", this); } public FloatColumnBuilder enterDistanceProbability() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "distance_probability", this); } public IntColumnBuilder enterDatasetListId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "dataset_list_id", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } } public static class IhmEntryCollectionBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "ihm_entry_collection"; public IhmEntryCollectionBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "name", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } } public static class IhmEntryCollectionMappingBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "ihm_entry_collection_mapping"; public IhmEntryCollectionMappingBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterCollectionId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "collection_id", this); } public StrColumnBuilder enterEntryId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entry_id", this); } } public static class IhmMultiStateSchemeBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "ihm_multi_state_scheme"; public IhmMultiStateSchemeBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "name", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } } public static class IhmMultiStateSchemeConnectivityBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "ihm_multi_state_scheme_connectivity"; public IhmMultiStateSchemeConnectivityBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public IntColumnBuilder enterSchemeId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "scheme_id", this); } public IntColumnBuilder enterBeginStateId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "begin_state_id", this); } public IntColumnBuilder enterEndStateId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "end_state_id", this); } public IntColumnBuilder enterDatasetGroupId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "dataset_group_id", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } } public static class IhmKineticRateBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "ihm_kinetic_rate"; public IhmKineticRateBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public FloatColumnBuilder enterTransitionRateConstant() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "transition_rate_constant", this); } public FloatColumnBuilder enterEquilibriumConstant() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "equilibrium_constant", this); } public StrColumnBuilder enterEquilibriumConstantDeterminationMethod() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "equilibrium_constant_determination_method", this); } public StrColumnBuilder enterEquilibriumConstantUnit() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "equilibrium_constant_unit", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } public IntColumnBuilder enterSchemeConnectivityId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "scheme_connectivity_id", this); } public IntColumnBuilder enterDatasetGroupId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "dataset_group_id", this); } public IntColumnBuilder enterExternalFileId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "external_file_id", this); } } public static class IhmRelaxationTimeBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "ihm_relaxation_time"; public IhmRelaxationTimeBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public FloatColumnBuilder enterValue() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "value", this); } public StrColumnBuilder enterUnit() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "unit", this); } public FloatColumnBuilder enterAmplitude() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "amplitude", this); } public IntColumnBuilder enterDatasetGroupId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "dataset_group_id", this); } public IntColumnBuilder enterExternalFileId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "external_file_id", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } } public static class IhmRelaxationTimeMultiStateSchemeBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "ihm_relaxation_time_multi_state_scheme"; public IhmRelaxationTimeMultiStateSchemeBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public IntColumnBuilder enterRelaxationTimeId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "relaxation_time_id", this); } public IntColumnBuilder enterSchemeId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "scheme_id", this); } public IntColumnBuilder enterSchemeConnectivityId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "scheme_connectivity_id", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } } public static class MaModelListBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "ma_model_list"; public MaModelListBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterOrdinalId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "ordinal_id", this); } public IntColumnBuilder enterModelId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "model_id", this); } public IntColumnBuilder enterModelGroupId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "model_group_id", this); } public StrColumnBuilder enterModelName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "model_name", this); } public StrColumnBuilder enterModelGroupName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "model_group_name", this); } public IntColumnBuilder enterAssemblyId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "assembly_id", this); } public StrColumnBuilder enterModelType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "model_type", this); } public StrColumnBuilder enterModelTypeOtherDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "model_type_other_details", this); } public IntColumnBuilder enterDataId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "data_id", this); } } public static class MaModelGroupBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "ma_model_group"; public MaModelGroupBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "name", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } } public static class MaModelGroupLinkBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "ma_model_group_link"; public MaModelGroupLinkBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterModelId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "model_id", this); } public IntColumnBuilder enterGroupId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "group_id", this); } } public static class MaModelRepresentativeBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "ma_model_representative"; public MaModelRepresentativeBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public IntColumnBuilder enterModelGroupId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "model_group_id", this); } public IntColumnBuilder enterModelId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "model_id", this); } public StrColumnBuilder enterSelectionCriteria() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "selection_criteria", this); } } public static class MaTemplateDetailsBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "ma_template_details"; public MaTemplateDetailsBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterOrdinalId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "ordinal_id", this); } public IntColumnBuilder enterTemplateId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "template_id", this); } public StrColumnBuilder enterTemplateEntityType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "template_entity_type", this); } public StrColumnBuilder enterTemplateOrigin() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "template_origin", this); } public IntColumnBuilder enterTemplateDataId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "template_data_id", this); } public StrColumnBuilder enterTargetAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "target_asym_id", this); } public StrColumnBuilder enterTemplateAuthAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "template_auth_asym_id", this); } public StrColumnBuilder enterTemplateLabelAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "template_label_asym_id", this); } public StrColumnBuilder enterTemplateLabelEntityId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "template_label_entity_id", this); } public IntColumnBuilder enterTemplateModelNum() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "template_model_num", this); } public IntColumnBuilder enterTemplateTransMatrixId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "template_trans_matrix_id", this); } public StrColumnBuilder enterTemplateName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "template_name", this); } public StrColumnBuilder enterTemplateDescription() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "template_description", this); } } public static class MaTemplatePolyBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "ma_template_poly"; public MaTemplatePolyBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterTemplateId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "template_id", this); } public StrColumnBuilder enterSeqOneLetterCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "seq_one_letter_code", this); } public StrColumnBuilder enterSeqOneLetterCodeCan() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "seq_one_letter_code_can", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } } public static class MaTemplateNonPolyBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "ma_template_non_poly"; public MaTemplateNonPolyBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterTemplateId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "template_id", this); } public StrColumnBuilder enterCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "comp_id", this); } public StrColumnBuilder enterSmiles() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "smiles", this); } public StrColumnBuilder enterSmilesCanonical() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "smiles_canonical", this); } public StrColumnBuilder enterInchi() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "inchi", this); } public StrColumnBuilder enterInchiKey() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "inchi_key", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } } public static class MaTemplateBranchedBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "ma_template_branched"; public MaTemplateBranchedBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterOrdinalId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "ordinal_id", this); } public IntColumnBuilder enterTemplateId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "template_id", this); } public StrColumnBuilder enterName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "name", this); } public StrColumnBuilder enterDescriptorType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "descriptor_type", this); } public StrColumnBuilder enterDescriptorValue() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "descriptor_value", this); } public IntColumnBuilder enterDescriptorSoftwareId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "descriptor_software_id", this); } public StrColumnBuilder enterType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "type", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } } public static class MaTemplatePolySegmentBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "ma_template_poly_segment"; public MaTemplatePolySegmentBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public IntColumnBuilder enterTemplateId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "template_id", this); } public IntColumnBuilder enterResidueNumberBegin() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "residue_number_begin", this); } public IntColumnBuilder enterResidueNumberEnd() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "residue_number_end", this); } public StrColumnBuilder enterResidueNameBegin() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "residue_name_begin", this); } public StrColumnBuilder enterResidueNameEnd() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "residue_name_end", this); } public IntColumnBuilder enterSegmentLength() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "segment_length", this); } } public static class MaTemplateRefDbDetailsBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "ma_template_ref_db_details"; public MaTemplateRefDbDetailsBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterTemplateId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "template_id", this); } public StrColumnBuilder enterDbName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "db_name", this); } public StrColumnBuilder enterDbNameOtherDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "db_name_other_details", this); } public StrColumnBuilder enterDbAccessionCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "db_accession_code", this); } public StrColumnBuilder enterDbVersionDate() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "db_version_date", this); } } public static class MaTemplateCustomizedBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "ma_template_customized"; public MaTemplateCustomizedBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterTemplateId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "template_id", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } } public static class MaTemplateTransMatrixBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "ma_template_trans_matrix"; public MaTemplateTransMatrixBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public FloatColumnBuilder enterRotMatrix11() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "rot_matrix[1][1]", this); } public FloatColumnBuilder enterRotMatrix21() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "rot_matrix[2][1]", this); } public FloatColumnBuilder enterRotMatrix31() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "rot_matrix[3][1]", this); } public FloatColumnBuilder enterRotMatrix12() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "rot_matrix[1][2]", this); } public FloatColumnBuilder enterRotMatrix22() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "rot_matrix[2][2]", this); } public FloatColumnBuilder enterRotMatrix32() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "rot_matrix[3][2]", this); } public FloatColumnBuilder enterRotMatrix13() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "rot_matrix[1][3]", this); } public FloatColumnBuilder enterRotMatrix23() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "rot_matrix[2][3]", this); } public FloatColumnBuilder enterRotMatrix33() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "rot_matrix[3][3]", this); } public FloatColumnBuilder enterTrVector1() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "tr_vector[1]", this); } public FloatColumnBuilder enterTrVector2() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "tr_vector[2]", this); } public FloatColumnBuilder enterTrVector3() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "tr_vector[3]", this); } } public static class MaTargetEntityBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "ma_target_entity"; public MaTargetEntityBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterEntityId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entity_id", this); } public IntColumnBuilder enterDataId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "data_id", this); } public StrColumnBuilder enterOrigin() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "origin", this); } } public static class MaTargetEntityInstanceBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "ma_target_entity_instance"; public MaTargetEntityInstanceBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "asym_id", this); } public StrColumnBuilder enterEntityId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entity_id", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } } public static class MaTargetRefDbDetailsBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "ma_target_ref_db_details"; public MaTargetRefDbDetailsBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public StrColumnBuilder enterTargetEntityId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "target_entity_id", this); } public StrColumnBuilder enterDbName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "db_name", this); } public StrColumnBuilder enterDbNameOtherDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "db_name_other_details", this); } public StrColumnBuilder enterDbCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "db_code", this); } public StrColumnBuilder enterDbAccession() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "db_accession", this); } public StrColumnBuilder enterSeqDbIsoform() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "seq_db_isoform", this); } public StrColumnBuilder enterSeqDbAlignBegin() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "seq_db_align_begin", this); } public StrColumnBuilder enterSeqDbAlignEnd() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "seq_db_align_end", this); } public StrColumnBuilder enterNcbiTaxonomyId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "ncbi_taxonomy_id", this); } public StrColumnBuilder enterOrganismScientific() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "organism_scientific", this); } public StrColumnBuilder enterGeneName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "gene_name", this); } public StrColumnBuilder enterSeqDbSequenceChecksum() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "seq_db_sequence_checksum", this); } public StrColumnBuilder enterSeqDbSequenceVersionDate() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "seq_db_sequence_version_date", this); } public StrColumnBuilder enterIsPrimary() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "is_primary", this); } } public static class MaTargetTemplatePolyMappingBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "ma_target_template_poly_mapping"; public MaTargetTemplatePolyMappingBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public IntColumnBuilder enterTemplateSegmentId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "template_segment_id", this); } public StrColumnBuilder enterTargetAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "target_asym_id", this); } public IntColumnBuilder enterTargetSeqIdBegin() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "target_seq_id_begin", this); } public IntColumnBuilder enterTargetSeqIdEnd() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "target_seq_id_end", this); } } public static class MaStructAssemblyBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "ma_struct_assembly"; public MaStructAssemblyBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterOrdinalId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "ordinal_id", this); } public IntColumnBuilder enterAssemblyId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "assembly_id", this); } public StrColumnBuilder enterEntityDescription() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entity_description", this); } public StrColumnBuilder enterEntityId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entity_id", this); } public StrColumnBuilder enterAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "asym_id", this); } public IntColumnBuilder enterSeqIdBegin() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "seq_id_begin", this); } public IntColumnBuilder enterSeqIdEnd() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "seq_id_end", this); } } public static class MaStructAssemblyDetailsBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "ma_struct_assembly_details"; public MaStructAssemblyDetailsBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterAssemblyId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "assembly_id", this); } public StrColumnBuilder enterAssemblyName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "assembly_name", this); } public StrColumnBuilder enterAssemblyDescription() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "assembly_description", this); } } public static class MaAlignmentInfoBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "ma_alignment_info"; public MaAlignmentInfoBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterAlignmentId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "alignment_id", this); } public IntColumnBuilder enterDataId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "data_id", this); } public IntColumnBuilder enterSoftwareGroupId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "software_group_id", this); } public IntColumnBuilder enterAlignmentLength() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "alignment_length", this); } public StrColumnBuilder enterAlignmentType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "alignment_type", this); } public StrColumnBuilder enterAlignmentTypeOtherDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "alignment_type_other_details", this); } public StrColumnBuilder enterAlignmentMode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "alignment_mode", this); } } public static class MaAlignmentDetailsBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "ma_alignment_details"; public MaAlignmentDetailsBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterOrdinalId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "ordinal_id", this); } public IntColumnBuilder enterAlignmentId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "alignment_id", this); } public IntColumnBuilder enterTemplateSegmentId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "template_segment_id", this); } public StrColumnBuilder enterTargetAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "target_asym_id", this); } public StrColumnBuilder enterScoreType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "score_type", this); } public StrColumnBuilder enterScoreTypeOtherDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "score_type_other_details", this); } public FloatColumnBuilder enterScoreValue() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "score_value", this); } public FloatColumnBuilder enterPercentSequenceIdentity() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "percent_sequence_identity", this); } public StrColumnBuilder enterSequenceIdentityDenominator() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "sequence_identity_denominator", this); } public StrColumnBuilder enterSequenceIdentityDenominatorOtherDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "sequence_identity_denominator_other_details", this); } } public static class MaAlignmentBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "ma_alignment"; public MaAlignmentBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterOrdinalId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "ordinal_id", this); } public IntColumnBuilder enterAlignmentId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "alignment_id", this); } public StrColumnBuilder enterTargetTemplateFlag() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "target_template_flag", this); } public StrColumnBuilder enterSequence() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "sequence", this); } } public static class MaTemplateCoordBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "ma_template_coord"; public MaTemplateCoordBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterOrdinalId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "ordinal_id", this); } public IntColumnBuilder enterTemplateId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "template_id", this); } public StrColumnBuilder enterGroupPDB() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "group_PDB", this); } public StrColumnBuilder enterTypeSymbol() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "type_symbol", this); } public StrColumnBuilder enterLabelEntityId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label_entity_id", this); } public StrColumnBuilder enterLabelAtomId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label_atom_id", this); } public StrColumnBuilder enterLabelCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label_comp_id", this); } public IntColumnBuilder enterLabelSeqId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "label_seq_id", this); } public StrColumnBuilder enterLabelAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label_asym_id", this); } public IntColumnBuilder enterAuthSeqId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "auth_seq_id", this); } public StrColumnBuilder enterAuthAtomId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_atom_id", this); } public StrColumnBuilder enterAuthCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_comp_id", this); } public StrColumnBuilder enterAuthAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "auth_asym_id", this); } public FloatColumnBuilder enterCartnX() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "Cartn_x", this); } public FloatColumnBuilder enterCartnY() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "Cartn_y", this); } public FloatColumnBuilder enterCartnZ() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "Cartn_z", this); } public FloatColumnBuilder enterOccupancy() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "occupancy", this); } public FloatColumnBuilder enterBIsoOrEquiv() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "B_iso_or_equiv", this); } public IntColumnBuilder enterFormalCharge() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "formal_charge", this); } public IntColumnBuilder enterPdbModelNum() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "pdb_model_num", this); } } public static class MaDataBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "ma_data"; public MaDataBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterContentType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "content_type", this); } public StrColumnBuilder enterContentTypeOtherDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "content_type_other_details", this); } public StrColumnBuilder enterName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "name", this); } } public static class MaDataGroupBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "ma_data_group"; public MaDataGroupBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterOrdinalId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "ordinal_id", this); } public IntColumnBuilder enterGroupId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "group_id", this); } public IntColumnBuilder enterDataId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "data_id", this); } } public static class MaDataRefDbBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "ma_data_ref_db"; public MaDataRefDbBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterDataId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "data_id", this); } public StrColumnBuilder enterName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "name", this); } public StrColumnBuilder enterLocationUrl() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "location_url", this); } public StrColumnBuilder enterVersion() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "version", this); } public StrColumnBuilder enterReleaseDate() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "release_date", this); } } public static class MaCoevolutionSeqDbRefBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "ma_coevolution_seq_db_ref"; public MaCoevolutionSeqDbRefBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterSeqId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "seq_id", this); } public StrColumnBuilder enterDbName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "db_name", this); } public StrColumnBuilder enterDbCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "db_code", this); } public StrColumnBuilder enterDbAccession() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "db_accession", this); } public StrColumnBuilder enterDbIsoform() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "db_isoform", this); } public StrColumnBuilder enterSeqDbAlignBegin() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "seq_db_align_begin", this); } public StrColumnBuilder enterSeqDbAlignEnd() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "seq_db_align_end", this); } } public static class MaCoevolutionMsaBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "ma_coevolution_msa"; public MaCoevolutionMsaBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterOrdinalId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "ordinal_id", this); } public IntColumnBuilder enterMsaId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "msa_id", this); } public IntColumnBuilder enterSeqId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "seq_id", this); } public StrColumnBuilder enterSequence() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "sequence", this); } } public static class MaCoevolutionMsaDetailsBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "ma_coevolution_msa_details"; public MaCoevolutionMsaDetailsBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterMsaId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "msa_id", this); } public StrColumnBuilder enterTargetEntityId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "target_entity_id", this); } public StrColumnBuilder enterTargetSequence() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "target_sequence", this); } public StrColumnBuilder enterSeqClustDb() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "seq_clust_db", this); } public StrColumnBuilder enterSeqClustDbOtherDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "seq_clust_db_other_details", this); } public StrColumnBuilder enterSeqClustDbVersion() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "seq_clust_db_version", this); } public IntColumnBuilder enterDataId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "data_id", this); } public IntColumnBuilder enterSoftwareGroupId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "software_group_id", this); } } public static class MaRestraintsBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "ma_restraints"; public MaRestraintsBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterRestraintId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "restraint_id", this); } public StrColumnBuilder enterName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "name", this); } public StrColumnBuilder enterRestraintType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "restraint_type", this); } public StrColumnBuilder enterRestraintTypeOtherDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "restraint_type_other_details", this); } public IntColumnBuilder enterDataId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "data_id", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } } public static class MaDistanceRestraintsBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "ma_distance_restraints"; public MaDistanceRestraintsBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterOrdinalId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "ordinal_id", this); } public IntColumnBuilder enterRestraintId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "restraint_id", this); } public StrColumnBuilder enterEntityId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entity_id_1", this); } public StrColumnBuilder enterEntityId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entity_id_2", this); } public StrColumnBuilder enterAsymId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "asym_id_1", this); } public StrColumnBuilder enterAsymId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "asym_id_2", this); } public StrColumnBuilder enterCompId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "comp_id_1", this); } public StrColumnBuilder enterCompId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "comp_id_2", this); } public IntColumnBuilder enterSeqId1() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "seq_id_1", this); } public IntColumnBuilder enterSeqId2() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "seq_id_2", this); } public StrColumnBuilder enterAtomId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_id_1", this); } public StrColumnBuilder enterAtomId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_id_2", this); } public FloatColumnBuilder enterLowerLimit() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "lower_limit", this); } public FloatColumnBuilder enterUpperLimit() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "upper_limit", this); } public FloatColumnBuilder enterLowerLimitEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "lower_limit_esd", this); } public FloatColumnBuilder enterUpperLimitEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "upper_limit_esd", this); } public FloatColumnBuilder enterProbability() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "probability", this); } public StrColumnBuilder enterRestraintType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "restraint_type", this); } public StrColumnBuilder enterGranularity() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "granularity", this); } } public static class MaAngleRestraintsBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "ma_angle_restraints"; public MaAngleRestraintsBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterOrdinalId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "ordinal_id", this); } public IntColumnBuilder enterRestraintId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "restraint_id", this); } public StrColumnBuilder enterEntityId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entity_id_1", this); } public StrColumnBuilder enterEntityId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entity_id_2", this); } public StrColumnBuilder enterEntityId3() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entity_id_3", this); } public StrColumnBuilder enterAsymId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "asym_id_1", this); } public StrColumnBuilder enterAsymId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "asym_id_2", this); } public StrColumnBuilder enterAsymId3() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "asym_id_3", this); } public StrColumnBuilder enterCompId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "comp_id_1", this); } public StrColumnBuilder enterCompId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "comp_id_2", this); } public StrColumnBuilder enterCompId3() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "comp_id_3", this); } public IntColumnBuilder enterSeqId1() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "seq_id_1", this); } public IntColumnBuilder enterSeqId2() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "seq_id_2", this); } public IntColumnBuilder enterSeqId3() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "seq_id_3", this); } public StrColumnBuilder enterAtomId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_id_1", this); } public StrColumnBuilder enterAtomId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_id_2", this); } public StrColumnBuilder enterAtomId3() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_id_3", this); } public FloatColumnBuilder enterLowerLimit() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "lower_limit", this); } public FloatColumnBuilder enterUpperLimit() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "upper_limit", this); } public FloatColumnBuilder enterLowerLimitEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "lower_limit_esd", this); } public FloatColumnBuilder enterUpperLimitEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "upper_limit_esd", this); } public FloatColumnBuilder enterProbability() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "probability", this); } public StrColumnBuilder enterRestraintType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "restraint_type", this); } public StrColumnBuilder enterName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "name", this); } } public static class MaDihedralRestraintsBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "ma_dihedral_restraints"; public MaDihedralRestraintsBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterOrdinalId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "ordinal_id", this); } public IntColumnBuilder enterRestraintId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "restraint_id", this); } public StrColumnBuilder enterEntityId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entity_id_1", this); } public StrColumnBuilder enterEntityId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entity_id_2", this); } public StrColumnBuilder enterEntityId3() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entity_id_3", this); } public StrColumnBuilder enterEntityId4() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entity_id_4", this); } public StrColumnBuilder enterAsymId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "asym_id_1", this); } public StrColumnBuilder enterAsymId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "asym_id_2", this); } public StrColumnBuilder enterAsymId3() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "asym_id_3", this); } public StrColumnBuilder enterAsymId4() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "asym_id_4", this); } public StrColumnBuilder enterCompId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "comp_id_1", this); } public StrColumnBuilder enterCompId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "comp_id_2", this); } public StrColumnBuilder enterCompId3() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "comp_id_3", this); } public StrColumnBuilder enterCompId4() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "comp_id_4", this); } public IntColumnBuilder enterSeqId1() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "seq_id_1", this); } public IntColumnBuilder enterSeqId2() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "seq_id_2", this); } public IntColumnBuilder enterSeqId3() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "seq_id_3", this); } public IntColumnBuilder enterSeqId4() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "seq_id_4", this); } public StrColumnBuilder enterAtomId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_id_1", this); } public StrColumnBuilder enterAtomId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_id_2", this); } public StrColumnBuilder enterAtomId3() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_id_3", this); } public StrColumnBuilder enterAtomId4() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_id_4", this); } public FloatColumnBuilder enterUncertainty() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "uncertainty", this); } public FloatColumnBuilder enterLowerLimit() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "lower_limit", this); } public FloatColumnBuilder enterUpperLimit() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "upper_limit", this); } public FloatColumnBuilder enterLowerLimitEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "lower_limit_esd", this); } public FloatColumnBuilder enterUpperLimitEsd() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "upper_limit_esd", this); } public FloatColumnBuilder enterProbability() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "probability", this); } public StrColumnBuilder enterRestraintType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "restraint_type", this); } public StrColumnBuilder enterName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "name", this); } } public static class MaRestraintsGroupBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "ma_restraints_group"; public MaRestraintsGroupBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterOrdinalId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "ordinal_id", this); } public IntColumnBuilder enterGroupId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "group_id", this); } public IntColumnBuilder enterRestraintId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "restraint_id", this); } } public static class MaProtocolStepBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "ma_protocol_step"; public MaProtocolStepBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterOrdinalId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "ordinal_id", this); } public IntColumnBuilder enterProtocolId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "protocol_id", this); } public IntColumnBuilder enterStepId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "step_id", this); } public StrColumnBuilder enterMethodType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "method_type", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } public StrColumnBuilder enterStepName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "step_name", this); } public IntColumnBuilder enterSoftwareGroupId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "software_group_id", this); } public IntColumnBuilder enterInputDataGroupId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "input_data_group_id", this); } public IntColumnBuilder enterOutputDataGroupId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "output_data_group_id", this); } } public static class MaSoftwareGroupBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "ma_software_group"; public MaSoftwareGroupBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterOrdinalId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "ordinal_id", this); } public IntColumnBuilder enterGroupId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "group_id", this); } public IntColumnBuilder enterSoftwareId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "software_id", this); } public IntColumnBuilder enterParameterGroupId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "parameter_group_id", this); } } public static class MaSoftwareParameterBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "ma_software_parameter"; public MaSoftwareParameterBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterParameterId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "parameter_id", this); } public IntColumnBuilder enterGroupId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "group_id", this); } public StrColumnBuilder enterName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "name", this); } public StrColumnBuilder enterDescription() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "description", this); } public StrColumnBuilder enterValue() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "value", this); } public StrColumnBuilder enterDataType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "data_type", this); } public StrColumnBuilder enterDataTypeOtherDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "data_type_other_details", this); } } public static class MaPolyTemplateLibraryDetailsBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "ma_poly_template_library_details"; public MaPolyTemplateLibraryDetailsBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterLibraryId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "library_id", this); } public StrColumnBuilder enterTargetEntityId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "target_entity_id", this); } public StrColumnBuilder enterCustomizedFragmentLibraryFlag() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "customized_fragment_library_flag", this); } public IntColumnBuilder enterDataId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "data_id", this); } public IntColumnBuilder enterSoftwareGroupId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "software_group_id", this); } public StrColumnBuilder enterDescription() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "description", this); } } public static class MaPolyTemplateLibraryListBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "ma_poly_template_library_list"; public MaPolyTemplateLibraryListBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterTemplateId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "template_id", this); } public StrColumnBuilder enterDbName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "db_name", this); } public StrColumnBuilder enterDbAccessionCode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "db_accession_code", this); } public StrColumnBuilder enterAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "asym_id", this); } public StrColumnBuilder enterModelNum() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "model_num", this); } public IntColumnBuilder enterResidueNumberBegin() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "residue_number_begin", this); } public IntColumnBuilder enterResidueNumberEnd() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "residue_number_end", this); } public StrColumnBuilder enterResidueNameBegin() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "residue_name_begin", this); } public StrColumnBuilder enterResidueNameEnd() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "residue_name_end", this); } } public static class MaPolyTemplateLibraryComponentsBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "ma_poly_template_library_components"; public MaPolyTemplateLibraryComponentsBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterOrdinalId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "ordinal_id", this); } public IntColumnBuilder enterTemplateId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "template_id", this); } public IntColumnBuilder enterLibraryId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "library_id", this); } } public static class MaQaMetricBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "ma_qa_metric"; public MaQaMetricBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "name", this); } public StrColumnBuilder enterDescription() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "description", this); } public StrColumnBuilder enterType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "type", this); } public StrColumnBuilder enterTypeOtherDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "type_other_details", this); } public StrColumnBuilder enterMode() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "mode", this); } public IntColumnBuilder enterSoftwareGroupId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "software_group_id", this); } } public static class MaQaMetricGlobalBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "ma_qa_metric_global"; public MaQaMetricGlobalBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterOrdinalId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "ordinal_id", this); } public IntColumnBuilder enterModelId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "model_id", this); } public IntColumnBuilder enterMetricId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "metric_id", this); } public FloatColumnBuilder enterMetricValue() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "metric_value", this); } } public static class MaQaMetricLocalBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "ma_qa_metric_local"; public MaQaMetricLocalBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterOrdinalId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "ordinal_id", this); } public IntColumnBuilder enterModelId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "model_id", this); } public StrColumnBuilder enterLabelAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label_asym_id", this); } public IntColumnBuilder enterLabelSeqId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "label_seq_id", this); } public StrColumnBuilder enterLabelCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label_comp_id", this); } public IntColumnBuilder enterMetricId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "metric_id", this); } public FloatColumnBuilder enterMetricValue() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "metric_value", this); } } public static class MaQaMetricLocalPairwiseBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "ma_qa_metric_local_pairwise"; public MaQaMetricLocalPairwiseBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterOrdinalId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "ordinal_id", this); } public IntColumnBuilder enterModelId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "model_id", this); } public StrColumnBuilder enterLabelAsymId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label_asym_id_1", this); } public IntColumnBuilder enterLabelSeqId1() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "label_seq_id_1", this); } public StrColumnBuilder enterLabelCompId1() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label_comp_id_1", this); } public StrColumnBuilder enterLabelAsymId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label_asym_id_2", this); } public IntColumnBuilder enterLabelSeqId2() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "label_seq_id_2", this); } public StrColumnBuilder enterLabelCompId2() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label_comp_id_2", this); } public IntColumnBuilder enterMetricId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "metric_id", this); } public FloatColumnBuilder enterMetricValue() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "metric_value", this); } } public static class MaFeatureListBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "ma_feature_list"; public MaFeatureListBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterFeatureId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "feature_id", this); } public StrColumnBuilder enterFeatureType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "feature_type", this); } public StrColumnBuilder enterEntityType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entity_type", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } } public static class MaAtomFeatureBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "ma_atom_feature"; public MaAtomFeatureBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterOrdinalId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "ordinal_id", this); } public IntColumnBuilder enterFeatureId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "feature_id", this); } public StrColumnBuilder enterAtomId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "atom_id", this); } } public static class MaPolyResidueFeatureBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "ma_poly_residue_feature"; public MaPolyResidueFeatureBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterOrdinalId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "ordinal_id", this); } public IntColumnBuilder enterFeatureId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "feature_id", this); } public StrColumnBuilder enterLabelAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label_asym_id", this); } public StrColumnBuilder enterLabelCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label_comp_id", this); } public IntColumnBuilder enterLabelSeqId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "label_seq_id", this); } } public static class MaEntityInstanceFeatureBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "ma_entity_instance_feature"; public MaEntityInstanceFeatureBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterOrdinalId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "ordinal_id", this); } public IntColumnBuilder enterFeatureId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "feature_id", this); } public StrColumnBuilder enterLabelAsymId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "label_asym_id", this); } } public static class MaQaMetricFeatureBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "ma_qa_metric_feature"; public MaQaMetricFeatureBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterOrdinalId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "ordinal_id", this); } public IntColumnBuilder enterModelId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "model_id", this); } public IntColumnBuilder enterFeatureId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "feature_id", this); } public IntColumnBuilder enterMetricId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "metric_id", this); } public FloatColumnBuilder enterMetricValue() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "metric_value", this); } } public static class MaQaMetricFeaturePairwiseBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "ma_qa_metric_feature_pairwise"; public MaQaMetricFeaturePairwiseBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterOrdinalId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "ordinal_id", this); } public IntColumnBuilder enterModelId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "model_id", this); } public IntColumnBuilder enterFeatureId1() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "feature_id_1", this); } public IntColumnBuilder enterFeatureId2() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "feature_id_2", this); } public IntColumnBuilder enterMetricId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "metric_id", this); } public FloatColumnBuilder enterMetricValue() { return new FloatColumnBuilderImpl<>(CATEGORY_NAME, "metric_value", this); } } public static class MaEntryAssociatedFilesBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "ma_entry_associated_files"; public MaEntryAssociatedFilesBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public StrColumnBuilder enterEntryId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "entry_id", this); } public StrColumnBuilder enterFileType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "file_type", this); } public StrColumnBuilder enterFileUrl() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "file_url", this); } public StrColumnBuilder enterFileFormat() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "file_format", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } public StrColumnBuilder enterFileContent() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "file_content", this); } public IntColumnBuilder enterDataId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "data_id", this); } } public static class MaAssociatedArchiveFileDetailsBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "ma_associated_archive_file_details"; public MaAssociatedArchiveFileDetailsBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "id", this); } public IntColumnBuilder enterArchiveFileId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "archive_file_id", this); } public StrColumnBuilder enterFilePath() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "file_path", this); } public StrColumnBuilder enterFileFormat() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "file_format", this); } public StrColumnBuilder enterFileContent() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "file_content", this); } public StrColumnBuilder enterDescription() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "description", this); } public IntColumnBuilder enterDataId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "data_id", this); } } public static class MaChemCompDescriptorBuilder extends MmCifCategoryBuilder { private static final String CATEGORY_NAME = "ma_chem_comp_descriptor"; public MaChemCompDescriptorBuilder(MmCifBlockBuilder parent) { super(CATEGORY_NAME, parent); } public IntColumnBuilder enterOrdinalId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "ordinal_id", this); } public StrColumnBuilder enterChemCompId() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "chem_comp_id", this); } public StrColumnBuilder enterChemCompName() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "chem_comp_name", this); } public StrColumnBuilder enterType() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "type", this); } public StrColumnBuilder enterValue() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "value", this); } public IntColumnBuilder enterSoftwareId() { return new IntColumnBuilderImpl<>(CATEGORY_NAME, "software_id", this); } public StrColumnBuilder enterDetails() { return new StrColumnBuilderImpl<>(CATEGORY_NAME, "details", this); } } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/MmCifFile.java000066400000000000000000000007551476632315300302640ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.Block; import org.rcsb.cif.model.CifFile; import org.rcsb.cif.schema.DelegatingCifFile; import javax.annotation.Generated; @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class MmCifFile extends DelegatingCifFile { public MmCifFile(CifFile delegate) { super(delegate); } @Override protected MmCifBlock getTypedBlock(Block block) { return new MmCifBlock(block); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/MmCifFileBuilder.java000066400000000000000000000011511476632315300315620ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.builder.CifFileBuilderImpl; import org.rcsb.cif.schema.StandardSchemata; import javax.annotation.Generated; @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class MmCifFileBuilder extends CifFileBuilderImpl { @Override public MmCifBlockBuilder enterBlock(String blockHeader) { return new MmCifBlockBuilder(blockHeader, this); } @Override public MmCifFile leaveFile() { return build(); } @Override public MmCifFile build() { return super.build().as(StandardSchemata.MMCIF); } }NdbOriginalNdbCoordinates.java000066400000000000000000000016211476632315300334120ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mmpackage org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Placeholder category for PDB coordinate data. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class NdbOriginalNdbCoordinates extends DelegatingCategory { public NdbOriginalNdbCoordinates(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "coord_section": return getCoordSection(); default: return new DelegatingColumn(column); } } /** * Placeholder item to hold unparsed coordinate data. * @return StrColumn */ public StrColumn getCoordSection() { return delegate.getColumn("coord_section", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/NdbStructConfNa.java000066400000000000000000000030671476632315300314650ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the NDB_STRUCT_CONF_NA category * describes secondary structure features in this entry. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class NdbStructConfNa extends DelegatingCategory { public NdbStructConfNa(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "entry_id": return getEntryId(); case "feature": return getFeature(); case "feature_count": return getFeatureCount(); default: return new DelegatingColumn(column); } } /** * This data item is a pointer to _entry.id in the * ENTRY category. * @return StrColumn */ public StrColumn getEntryId() { return delegate.getColumn("entry_id", DelegatingStrColumn::new); } /** * This data item identifies a secondary structure * feature of this entry. * @return StrColumn */ public StrColumn getFeature() { return delegate.getColumn("feature", DelegatingStrColumn::new); } /** * This data item counts the number of occurences of * this feature in this entry. * @return IntColumn */ public IntColumn getFeatureCount() { return delegate.getColumn("feature_count", DelegatingIntColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/NdbStructFeatureNa.java000066400000000000000000000031141476632315300321640ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the NDB_STRUCT_FEATURE_NA category * describes tertiary and other special structural * features in this entry. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class NdbStructFeatureNa extends DelegatingCategory { public NdbStructFeatureNa(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "entry_id": return getEntryId(); case "feature": return getFeature(); case "feature_count": return getFeatureCount(); default: return new DelegatingColumn(column); } } /** * This data item is a pointer to _entry.id in the * ENTRY category. * @return StrColumn */ public StrColumn getEntryId() { return delegate.getColumn("entry_id", DelegatingStrColumn::new); } /** * This data item identifies a structural * feature of this entry. * @return StrColumn */ public StrColumn getFeature() { return delegate.getColumn("feature", DelegatingStrColumn::new); } /** * This data item counts the number of occurences of * this feature in this entry. * @return IntColumn */ public IntColumn getFeatureCount() { return delegate.getColumn("feature_count", DelegatingIntColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/NdbStructNaBasePair.java000066400000000000000000000251121476632315300322610ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the NDB_STRUCT_NA_BASE_PAIR category record details * of base pairing interactions. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class NdbStructNaBasePair extends DelegatingCategory { public NdbStructNaBasePair(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "model_number": return getModelNumber(); case "pair_number": return getPairNumber(); case "pair_name": return getPairName(); case "i_label_asym_id": return getILabelAsymId(); case "i_label_comp_id": return getILabelCompId(); case "i_label_seq_id": return getILabelSeqId(); case "i_symmetry": return getISymmetry(); case "j_label_asym_id": return getJLabelAsymId(); case "j_label_comp_id": return getJLabelCompId(); case "j_label_seq_id": return getJLabelSeqId(); case "j_symmetry": return getJSymmetry(); case "i_auth_asym_id": return getIAuthAsymId(); case "i_auth_seq_id": return getIAuthSeqId(); case "i_PDB_ins_code": return getIPDBInsCode(); case "j_auth_asym_id": return getJAuthAsymId(); case "j_auth_seq_id": return getJAuthSeqId(); case "j_PDB_ins_code": return getJPDBInsCode(); case "shear": return getShear(); case "stretch": return getStretch(); case "stagger": return getStagger(); case "buckle": return getBuckle(); case "propeller": return getPropeller(); case "opening": return getOpening(); case "hbond_type_12": return getHbondType12(); case "hbond_type_28": return getHbondType28(); case "hbond_type_leontis_westhof": return getHbondTypeLeontisWesthof(); default: return new DelegatingColumn(column); } } /** * Describes the model number of the base pair. * * This data item is a pointer to _atom_site.pdbx_PDB_model_num in the * ATOM_SITE category. * @return IntColumn */ public IntColumn getModelNumber() { return delegate.getColumn("model_number", DelegatingIntColumn::new); } /** * Sequential number of pair in the pair sequence. * @return IntColumn */ public IntColumn getPairNumber() { return delegate.getColumn("pair_number", DelegatingIntColumn::new); } /** * Text label for this base pair. * @return StrColumn */ public StrColumn getPairName() { return delegate.getColumn("pair_name", DelegatingStrColumn::new); } /** * Describes the asym id of the i-th base in the base pair. * * This data item is a pointer to _atom_site.label_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getILabelAsymId() { return delegate.getColumn("i_label_asym_id", DelegatingStrColumn::new); } /** * Describes the component id of the i-th base in the base pair. * * This data item is a pointer to _atom_site.label_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getILabelCompId() { return delegate.getColumn("i_label_comp_id", DelegatingStrColumn::new); } /** * Describes the sequence number of the i-th base in the base pair. * * This data item is a pointer to _atom_site.label_seq_id in the * ATOM_SITE category. * @return IntColumn */ public IntColumn getILabelSeqId() { return delegate.getColumn("i_label_seq_id", DelegatingIntColumn::new); } /** * Describes the symmetry operation that should be applied to the * coordinates of the i-th base to generate the first partner * in the base pair. * @return StrColumn */ public StrColumn getISymmetry() { return delegate.getColumn("i_symmetry", DelegatingStrColumn::new); } /** * Describes the asym id of the j-th base in the base pair. * * This data item is a pointer to _atom_site.label_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getJLabelAsymId() { return delegate.getColumn("j_label_asym_id", DelegatingStrColumn::new); } /** * Describes the component id of the j-th base in the base pair. * * This data item is a pointer to _atom_site.label_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getJLabelCompId() { return delegate.getColumn("j_label_comp_id", DelegatingStrColumn::new); } /** * Describes the sequence number of the j-th base in the base pair. * * This data item is a pointer to _atom_site.label_seq_id in the * ATOM_SITE category. * @return IntColumn */ public IntColumn getJLabelSeqId() { return delegate.getColumn("j_label_seq_id", DelegatingIntColumn::new); } /** * Describes the symmetry operation that should be applied to the * coordinates of the j-th base to generate the second partner * in the base pair. * @return StrColumn */ public StrColumn getJSymmetry() { return delegate.getColumn("j_symmetry", DelegatingStrColumn::new); } /** * Describes the asym id of the i-th base in the base pair. * * This data item is a pointer to _atom_site.auth_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getIAuthAsymId() { return delegate.getColumn("i_auth_asym_id", DelegatingStrColumn::new); } /** * Describes the sequence number of the i-th base in the base pair. * * This data item is a pointer to _atom_site.auth_seq_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getIAuthSeqId() { return delegate.getColumn("i_auth_seq_id", DelegatingStrColumn::new); } /** * Describes the PDB insertion code of the i-th base in the base pair. * * This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getIPDBInsCode() { return delegate.getColumn("i_PDB_ins_code", DelegatingStrColumn::new); } /** * Describes the asym id of the j-th base in the base pair. * * This data item is a pointer to _atom_site.auth_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getJAuthAsymId() { return delegate.getColumn("j_auth_asym_id", DelegatingStrColumn::new); } /** * Describes the sequence number of the j-th base in the base pair. * * This data item is a pointer to _atom_site.auth_seq_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getJAuthSeqId() { return delegate.getColumn("j_auth_seq_id", DelegatingStrColumn::new); } /** * Describes the PDB insertion code of the j-th base in the base pair. * * This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getJPDBInsCode() { return delegate.getColumn("j_PDB_ins_code", DelegatingStrColumn::new); } /** * The value of the base pair shear parameter. * @return FloatColumn */ public FloatColumn getShear() { return delegate.getColumn("shear", DelegatingFloatColumn::new); } /** * The value of the base pair stretch parameter. * @return FloatColumn */ public FloatColumn getStretch() { return delegate.getColumn("stretch", DelegatingFloatColumn::new); } /** * The value of the base pair stagger parameter. * @return FloatColumn */ public FloatColumn getStagger() { return delegate.getColumn("stagger", DelegatingFloatColumn::new); } /** * The value of the base pair buckle parameter. * @return FloatColumn */ public FloatColumn getBuckle() { return delegate.getColumn("buckle", DelegatingFloatColumn::new); } /** * The value of the base pair propeller parameter. * @return FloatColumn */ public FloatColumn getPropeller() { return delegate.getColumn("propeller", DelegatingFloatColumn::new); } /** * The value of the base pair opening parameter. * @return FloatColumn */ public FloatColumn getOpening() { return delegate.getColumn("opening", DelegatingFloatColumn::new); } /** * Base pair classification of Westhoff and Leontis. * @return IntColumn */ public IntColumn getHbondType12() { return delegate.getColumn("hbond_type_12", DelegatingIntColumn::new); } /** * Base pair classification of Saenger * @return IntColumn */ public IntColumn getHbondType28() { return delegate.getColumn("hbond_type_28", DelegatingIntColumn::new); } /** * Base pair classification of Leontis and Westhof. * * The Leontis-Westhof classification system annotates * basepairs according to the interacting edge used by * each base (Watson-Crick, Hoogsteen, or Sugar), and * glycosidic bond orientation (cis, trans). For six of * twelve classes, the correct Leontis-Westhof notation * depends upon the order (i,j) of the identified * nucleotides. * * Leontis NB and Westhof E (2001) Geometric nomenclature * and classification of RNA base pairs. RNA 7:499-512. * https://doi.org/10.1017/s1355838201002515 * * Replacement for category item * _ndb_struct_na_base_pair.hbond_type_12. The older item * encodes the 12 classes by a numerical index, without * identifying the interacting edges used by each base in * nucleotides i,j. * @return StrColumn */ public StrColumn getHbondTypeLeontisWesthof() { return delegate.getColumn("hbond_type_leontis_westhof", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/NdbStructNaBasePairStep.java000066400000000000000000000423311476632315300331170ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the NDB_STRUCT_NA_BASE_PAIR_STEP category record details * of base pair step interactions. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class NdbStructNaBasePairStep extends DelegatingCategory { public NdbStructNaBasePairStep(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "model_number": return getModelNumber(); case "step_number": return getStepNumber(); case "step_name": return getStepName(); case "i_label_asym_id_1": return getILabelAsymId1(); case "i_label_comp_id_1": return getILabelCompId1(); case "i_label_seq_id_1": return getILabelSeqId1(); case "i_symmetry_1": return getISymmetry1(); case "j_label_asym_id_1": return getJLabelAsymId1(); case "j_label_comp_id_1": return getJLabelCompId1(); case "j_label_seq_id_1": return getJLabelSeqId1(); case "j_symmetry_1": return getJSymmetry1(); case "i_label_asym_id_2": return getILabelAsymId2(); case "i_label_comp_id_2": return getILabelCompId2(); case "i_label_seq_id_2": return getILabelSeqId2(); case "i_symmetry_2": return getISymmetry2(); case "j_label_asym_id_2": return getJLabelAsymId2(); case "j_label_comp_id_2": return getJLabelCompId2(); case "j_label_seq_id_2": return getJLabelSeqId2(); case "j_symmetry_2": return getJSymmetry2(); case "i_auth_asym_id_1": return getIAuthAsymId1(); case "i_auth_seq_id_1": return getIAuthSeqId1(); case "i_PDB_ins_code_1": return getIPDBInsCode1(); case "j_auth_asym_id_1": return getJAuthAsymId1(); case "j_auth_seq_id_1": return getJAuthSeqId1(); case "j_PDB_ins_code_1": return getJPDBInsCode1(); case "i_auth_asym_id_2": return getIAuthAsymId2(); case "i_auth_seq_id_2": return getIAuthSeqId2(); case "i_PDB_ins_code_2": return getIPDBInsCode2(); case "j_auth_asym_id_2": return getJAuthAsymId2(); case "j_auth_seq_id_2": return getJAuthSeqId2(); case "j_PDB_ins_code_2": return getJPDBInsCode2(); case "shift": return getShift(); case "slide": return getSlide(); case "rise": return getRise(); case "tilt": return getTilt(); case "roll": return getRoll(); case "twist": return getTwist(); case "x_displacement": return getXDisplacement(); case "y_displacement": return getYDisplacement(); case "helical_rise": return getHelicalRise(); case "inclination": return getInclination(); case "tip": return getTip(); case "helical_twist": return getHelicalTwist(); default: return new DelegatingColumn(column); } } /** * Describes the model number of the base pair step. * * This data item is a pointer to _atom_site.pdbx_PDB_model_num in the * ATOM_SITE category. * @return IntColumn */ public IntColumn getModelNumber() { return delegate.getColumn("model_number", DelegatingIntColumn::new); } /** * The sequence number of this step in the step sequence. * @return IntColumn */ public IntColumn getStepNumber() { return delegate.getColumn("step_number", DelegatingIntColumn::new); } /** * The text name of this step. * @return StrColumn */ public StrColumn getStepName() { return delegate.getColumn("step_name", DelegatingStrColumn::new); } /** * Describes the asym id of the i-th base in the first base pair * of the step. * * This data item is a pointer to _atom_site.label_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getILabelAsymId1() { return delegate.getColumn("i_label_asym_id_1", DelegatingStrColumn::new); } /** * Describes the component id of the i-th base in the first base pair * of the step. * * This data item is a pointer to _atom_site.label_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getILabelCompId1() { return delegate.getColumn("i_label_comp_id_1", DelegatingStrColumn::new); } /** * Describes the sequence number of the i-th base in the first base pair * of the step. * * This data item is a pointer to _atom_site.label_seq_id in the * ATOM_SITE category. * @return IntColumn */ public IntColumn getILabelSeqId1() { return delegate.getColumn("i_label_seq_id_1", DelegatingIntColumn::new); } /** * Describes the symmetry operation that should be applied to the * coordinates of the i-th base to generate the first partner * in the first base pair of the step. * @return StrColumn */ public StrColumn getISymmetry1() { return delegate.getColumn("i_symmetry_1", DelegatingStrColumn::new); } /** * Describes the asym id of the j-th base in the first base pair * of the step. * * This data item is a pointer to _atom_site.label_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getJLabelAsymId1() { return delegate.getColumn("j_label_asym_id_1", DelegatingStrColumn::new); } /** * Describes the component id of the j-th base in the first base pair * of the step. * * This data item is a pointer to _atom_site.label_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getJLabelCompId1() { return delegate.getColumn("j_label_comp_id_1", DelegatingStrColumn::new); } /** * Describes the sequence number of the j-th base in the first base pair * of the step. * * This data item is a pointer to _atom_site.label_seq_id in the * ATOM_SITE category. * @return IntColumn */ public IntColumn getJLabelSeqId1() { return delegate.getColumn("j_label_seq_id_1", DelegatingIntColumn::new); } /** * Describes the symmetry operation that should be applied to the * coordinates of the j-th base to generate the second partner * in the first base pair of the step. * @return StrColumn */ public StrColumn getJSymmetry1() { return delegate.getColumn("j_symmetry_1", DelegatingStrColumn::new); } /** * Describes the asym id of the i-th base in the second base pair * of the step. * * This data item is a pointer to _atom_site.label_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getILabelAsymId2() { return delegate.getColumn("i_label_asym_id_2", DelegatingStrColumn::new); } /** * Describes the component id of the i-th base in the second base pair * of the step. * * This data item is a pointer to _atom_site.label_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getILabelCompId2() { return delegate.getColumn("i_label_comp_id_2", DelegatingStrColumn::new); } /** * Describes the sequence number of the i-th base in the second base pair * of the step. * * This data item is a pointer to _atom_site.label_seq_id in the * ATOM_SITE category. * @return IntColumn */ public IntColumn getILabelSeqId2() { return delegate.getColumn("i_label_seq_id_2", DelegatingIntColumn::new); } /** * Describes the symmetry operation that should be applied to the * coordinates of the i-th base to generate the first partner * in the second base pair of the step. * @return StrColumn */ public StrColumn getISymmetry2() { return delegate.getColumn("i_symmetry_2", DelegatingStrColumn::new); } /** * Describes the asym id of the j-th base in the second base pair * of the step. * * This data item is a pointer to _atom_site.label_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getJLabelAsymId2() { return delegate.getColumn("j_label_asym_id_2", DelegatingStrColumn::new); } /** * Describes the component id of the j-th base in the second base pair * of the step. * * This data item is a pointer to _atom_site.label_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getJLabelCompId2() { return delegate.getColumn("j_label_comp_id_2", DelegatingStrColumn::new); } /** * Describes the sequence number of the j-th base in the second base pair * of the step. * * This data item is a pointer to _atom_site.label_seq_id in the * ATOM_SITE category. * @return IntColumn */ public IntColumn getJLabelSeqId2() { return delegate.getColumn("j_label_seq_id_2", DelegatingIntColumn::new); } /** * Describes the symmetry operation that should be applied to the * coordinates of the j-th base to generate the second partner * in the second base pair of the step. * @return StrColumn */ public StrColumn getJSymmetry2() { return delegate.getColumn("j_symmetry_2", DelegatingStrColumn::new); } /** * Describes the author's asym id of the i-th base in the first * base pair of the step. * * This data item is a pointer to _atom_site.auth_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getIAuthAsymId1() { return delegate.getColumn("i_auth_asym_id_1", DelegatingStrColumn::new); } /** * Describes the author's sequence number of the i-th base in the * first base pair of the step. * * This data item is a pointer to _atom_site.auth_seq_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getIAuthSeqId1() { return delegate.getColumn("i_auth_seq_id_1", DelegatingStrColumn::new); } /** * Describes the PDB insertion code of the i-th base in the * first base pair of the step. * * This data item is a pointer to _atom_site.pdbx_PDB_ins_code in * the ATOM_SITE category. * @return StrColumn */ public StrColumn getIPDBInsCode1() { return delegate.getColumn("i_PDB_ins_code_1", DelegatingStrColumn::new); } /** * Describes the author's asym id of the j-th base in the first * base pair of the step. * * This data item is a pointer to _atom_site.auth_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getJAuthAsymId1() { return delegate.getColumn("j_auth_asym_id_1", DelegatingStrColumn::new); } /** * Describes the author's sequence number of the j-th base in the * first base pair of the step. * * This data item is a pointer to _atom_site.auth_seq_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getJAuthSeqId1() { return delegate.getColumn("j_auth_seq_id_1", DelegatingStrColumn::new); } /** * Describes the PDB insertion code of the j-th base in the * first base pair of the step. * * This data item is a pointer to _atom_site.pdbx_PDB_ins_code in * the ATOM_SITE category. * @return StrColumn */ public StrColumn getJPDBInsCode1() { return delegate.getColumn("j_PDB_ins_code_1", DelegatingStrColumn::new); } /** * Describes the author's asym id of the i-th base in the second * base pair of the step. * * This data item is a pointer to _atom_site.auth_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getIAuthAsymId2() { return delegate.getColumn("i_auth_asym_id_2", DelegatingStrColumn::new); } /** * Describes the author's sequence number of the i-th base in the * second base pair of the step. * * This data item is a pointer to _atom_site.auth_seq_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getIAuthSeqId2() { return delegate.getColumn("i_auth_seq_id_2", DelegatingStrColumn::new); } /** * Describes the PDB insertion code of the i-th base in the * second base pair of the step. * * This data item is a pointer to _atom_site.pdbx_PDB_ins_code in * the ATOM_SITE category. * @return StrColumn */ public StrColumn getIPDBInsCode2() { return delegate.getColumn("i_PDB_ins_code_2", DelegatingStrColumn::new); } /** * Describes the author's asym id of the j-th base in the second * base pair of the step. * * This data item is a pointer to _atom_site.auth_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getJAuthAsymId2() { return delegate.getColumn("j_auth_asym_id_2", DelegatingStrColumn::new); } /** * Describes the author's sequence number of the j-th base in the * second base pair of the step. * * This data item is a pointer to _atom_site.auth_seq_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getJAuthSeqId2() { return delegate.getColumn("j_auth_seq_id_2", DelegatingStrColumn::new); } /** * Describes the PDB insertion code of the j-th base in the * second base pair of the step. * * This data item is a pointer to _atom_site.pdbx_PDB_ins_code in * the ATOM_SITE category. * @return StrColumn */ public StrColumn getJPDBInsCode2() { return delegate.getColumn("j_PDB_ins_code_2", DelegatingStrColumn::new); } /** * The value of the base pair step shift parameter. * @return FloatColumn */ public FloatColumn getShift() { return delegate.getColumn("shift", DelegatingFloatColumn::new); } /** * The value of the base pair step slide parameter. * @return FloatColumn */ public FloatColumn getSlide() { return delegate.getColumn("slide", DelegatingFloatColumn::new); } /** * The value of the base pair step rise parameter. * @return FloatColumn */ public FloatColumn getRise() { return delegate.getColumn("rise", DelegatingFloatColumn::new); } /** * The value of the base pair step tilt parameter. * @return FloatColumn */ public FloatColumn getTilt() { return delegate.getColumn("tilt", DelegatingFloatColumn::new); } /** * The value of the base pair step roll parameter. * @return FloatColumn */ public FloatColumn getRoll() { return delegate.getColumn("roll", DelegatingFloatColumn::new); } /** * The value of the base pair step twist parameter. * @return FloatColumn */ public FloatColumn getTwist() { return delegate.getColumn("twist", DelegatingFloatColumn::new); } /** * The value of the base pair step X displacement parameter. * @return FloatColumn */ public FloatColumn getXDisplacement() { return delegate.getColumn("x_displacement", DelegatingFloatColumn::new); } /** * The value of the base pair step Y displacement parameter. * @return FloatColumn */ public FloatColumn getYDisplacement() { return delegate.getColumn("y_displacement", DelegatingFloatColumn::new); } /** * The value of the base pair step helical rise parameter. * @return FloatColumn */ public FloatColumn getHelicalRise() { return delegate.getColumn("helical_rise", DelegatingFloatColumn::new); } /** * The value of the base pair step inclination parameter. * @return FloatColumn */ public FloatColumn getInclination() { return delegate.getColumn("inclination", DelegatingFloatColumn::new); } /** * The value of the base pair step twist parameter. * @return FloatColumn */ public FloatColumn getTip() { return delegate.getColumn("tip", DelegatingFloatColumn::new); } /** * The value of the base pair step helical twist parameter. * @return FloatColumn */ public FloatColumn getHelicalTwist() { return delegate.getColumn("helical_twist", DelegatingFloatColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxAtlas.java000066400000000000000000000025521476632315300303500ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Gives information about the organization of the * NDB Structural Atlas. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxAtlas extends DelegatingCategory { public PdbxAtlas(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "entry_id": return getEntryId(); case "page_id": return getPageId(); case "page_name": return getPageName(); default: return new DelegatingColumn(column); } } /** * Entry ID. * @return StrColumn */ public StrColumn getEntryId() { return delegate.getColumn("entry_id", DelegatingStrColumn::new); } /** * A unique identifier for a NDB ATLAS index page. * @return IntColumn */ public IntColumn getPageId() { return delegate.getColumn("page_id", DelegatingIntColumn::new); } /** * Text of the Atlas index entry. * @return StrColumn */ public StrColumn getPageName() { return delegate.getColumn("page_name", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxAtomSiteAnisoTls.java000066400000000000000000000164061476632315300325110ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_ATOM_SITE_ANISO_TLS category record details * about the TLS contribution to anisotropic displacement parameters. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxAtomSiteAnisoTls extends DelegatingCategory { public PdbxAtomSiteAnisoTls(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "type_symbol": return getTypeSymbol(); case "tls_group_id": return getTlsGroupId(); case "auth_comp_id": return getAuthCompId(); case "auth_seq_id": return getAuthSeqId(); case "auth_atom_id": return getAuthAtomId(); case "auth_asym_id": return getAuthAsymId(); case "PDB_ins_code": return getPDBInsCode(); case "label_alt_id": return getLabelAltId(); case "label_asym_id": return getLabelAsymId(); case "label_atom_id": return getLabelAtomId(); case "label_comp_id": return getLabelCompId(); case "label_seq_id": return getLabelSeqId(); case "U_tls[1][1]": return getUTls11(); case "U_tls[2][2]": return getUTls22(); case "U_tls[3][3]": return getUTls33(); case "U_tls[1][2]": return getUTls12(); case "U_tls[1][3]": return getUTls13(); case "U_tls[2][3]": return getUTls23(); default: return new DelegatingColumn(column); } } /** * This data item is a pointer to _atom_site.id in the ATOM_SITE * category. * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * This data item is a pointer to _atom_type.symbol in the * ATOM_TYPE category. * @return StrColumn */ public StrColumn getTypeSymbol() { return delegate.getColumn("type_symbol", DelegatingStrColumn::new); } /** * This data item identifies the TLS group membership for * this atom. * @return StrColumn */ public StrColumn getTlsGroupId() { return delegate.getColumn("tls_group_id", DelegatingStrColumn::new); } /** * This data item is a pointer to _atom_site.auth_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthCompId() { return delegate.getColumn("auth_comp_id", DelegatingStrColumn::new); } /** * This data item is a pointer to _atom_site.auth_seq_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthSeqId() { return delegate.getColumn("auth_seq_id", DelegatingStrColumn::new); } /** * This data item is a pointer to _atom_site.auth_atom_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthAtomId() { return delegate.getColumn("auth_atom_id", DelegatingStrColumn::new); } /** * This data item is a pointer to _atom_site.auth_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthAsymId() { return delegate.getColumn("auth_asym_id", DelegatingStrColumn::new); } /** * This data item is a pointer to _atom_site.pdbx_ins_code in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getPDBInsCode() { return delegate.getColumn("PDB_ins_code", DelegatingStrColumn::new); } /** * This data item is a pointer to _atom_sites_alt.id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getLabelAltId() { return delegate.getColumn("label_alt_id", DelegatingStrColumn::new); } /** * This data item is a pointer to _atom_site.label_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getLabelAsymId() { return delegate.getColumn("label_asym_id", DelegatingStrColumn::new); } /** * This data item is a pointer to _atom_site.label_atom_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getLabelAtomId() { return delegate.getColumn("label_atom_id", DelegatingStrColumn::new); } /** * This data item is a pointer to _atom_site.label_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getLabelCompId() { return delegate.getColumn("label_comp_id", DelegatingStrColumn::new); } /** * This data item is a pointer to _atom_site.label_seq_id in the * ATOM_SITE category. * @return IntColumn */ public IntColumn getLabelSeqId() { return delegate.getColumn("label_seq_id", DelegatingIntColumn::new); } /** * The elements of the TLS contribution to the atomic * displacement matrix U. * * The unique elements of the real symmetric matrix are * entered by row. * @return FloatColumn */ public FloatColumn getUTls11() { return delegate.getColumn("U_tls[1][1]", DelegatingFloatColumn::new); } /** * The elements of the TLS contribution to the atomic * displacement matrix U. * * The unique elements of the real symmetric matrix are * entered by row. * @return FloatColumn */ public FloatColumn getUTls22() { return delegate.getColumn("U_tls[2][2]", DelegatingFloatColumn::new); } /** * The elements of the TLS contribution to the atomic * displacement matrix U. * * The unique elements of the real symmetric matrix are * entered by row. * @return FloatColumn */ public FloatColumn getUTls33() { return delegate.getColumn("U_tls[3][3]", DelegatingFloatColumn::new); } /** * The elements of the TLS contribution to the atomic * displacement matrix U. * * The unique elements of the real symmetric matrix are * entered by row. * @return FloatColumn */ public FloatColumn getUTls12() { return delegate.getColumn("U_tls[1][2]", DelegatingFloatColumn::new); } /** * The elements of the TLS contribution to the atomic * displacement matrix U. * * The unique elements of the real symmetric matrix are * entered by row. * @return FloatColumn */ public FloatColumn getUTls13() { return delegate.getColumn("U_tls[1][3]", DelegatingFloatColumn::new); } /** * The elements of the TLS contribution to the atomic * displacement matrix U. * * The unique elements of the real symmetric matrix are * entered by row. * @return FloatColumn */ public FloatColumn getUTls23() { return delegate.getColumn("U_tls[2][3]", DelegatingFloatColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxAudit.java000066400000000000000000000022521476632315300303470ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * The PDBX_AUDIT holds current version information. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxAudit extends DelegatingCategory { public PdbxAudit(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "entry_id": return getEntryId(); case "current_version": return getCurrentVersion(); default: return new DelegatingColumn(column); } } /** * The value of _pdbx_audit.entry_id identifies the data block. * @return StrColumn */ public StrColumn getEntryId() { return delegate.getColumn("entry_id", DelegatingStrColumn::new); } /** * The value of _pdbx_audit.entry_id identifies the data block. * @return StrColumn */ public StrColumn getCurrentVersion() { return delegate.getColumn("current_version", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxAuditAuthor.java000066400000000000000000000034261476632315300315360ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_AUDIT_AUTHOR category record details about * the author(s) of the data block. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxAuditAuthor extends DelegatingCategory { public PdbxAuditAuthor(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "address": return getAddress(); case "name": return getName(); case "ordinal": return getOrdinal(); default: return new DelegatingColumn(column); } } /** * The address of an author of this data block. If there are * multiple authors, _pdbx_audit_author.address is looped with * _pdbx_audit_author.name. * @return StrColumn */ public StrColumn getAddress() { return delegate.getColumn("address", DelegatingStrColumn::new); } /** * The name of an author of this data block. If there are multiple * authors, _pdbx_audit_author.name is looped with _pdbx_audit_author.address. * The family name(s), followed by a comma and including any * dynastic compoents, precedes the first name(s) or initial(s). * @return StrColumn */ public StrColumn getName() { return delegate.getColumn("name", DelegatingStrColumn::new); } /** * A unique sequential integer identifier for each author. * @return IntColumn */ public IntColumn getOrdinal() { return delegate.getColumn("ordinal", DelegatingIntColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxAuditConform.java000066400000000000000000000032471476632315300317000ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_AUDIT_CONFORM category describe the * dictionary versions against which the data names appearing in * the current data block are conformant. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxAuditConform extends DelegatingCategory { public PdbxAuditConform(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "dict_location": return getDictLocation(); case "dict_name": return getDictName(); case "dict_version": return getDictVersion(); default: return new DelegatingColumn(column); } } /** * A file name or uniform resource locator (URL) for the * dictionary to which the current data block conforms. * @return StrColumn */ public StrColumn getDictLocation() { return delegate.getColumn("dict_location", DelegatingStrColumn::new); } /** * The dictionary name defining data names used in this file. * @return StrColumn */ public StrColumn getDictName() { return delegate.getColumn("dict_name", DelegatingStrColumn::new); } /** * The version number of the dictionary to which the current * data block conforms. * @return StrColumn */ public StrColumn getDictVersion() { return delegate.getColumn("dict_version", DelegatingStrColumn::new); } }PdbxAuditConformExtension.java000066400000000000000000000035131476632315300335120ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mmpackage org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_AUDIT_CONFORM_EXTENSION category describe * extension dictionary versions against which the data names appearing * the current data block are conformant. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxAuditConformExtension extends DelegatingCategory { public PdbxAuditConformExtension(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "extension_dict_location": return getExtensionDictLocation(); case "extension_dict_name": return getExtensionDictName(); case "extension_dict_version": return getExtensionDictVersion(); default: return new DelegatingColumn(column); } } /** * A file name or uniform resource locator (URL) for the * file containing the extension dictionary. * @return StrColumn */ public StrColumn getExtensionDictLocation() { return delegate.getColumn("extension_dict_location", DelegatingStrColumn::new); } /** * An identifier for the extension dictionary to which the current data block conforms. * @return StrColumn */ public StrColumn getExtensionDictName() { return delegate.getColumn("extension_dict_name", DelegatingStrColumn::new); } /** * The version number of the extension dictionary to which the currrent data block conforms. * @return StrColumn */ public StrColumn getExtensionDictVersion() { return delegate.getColumn("extension_dict_version", DelegatingStrColumn::new); } }PdbxAuditRevisionCategory.java000066400000000000000000000036311476632315300335070ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mmpackage org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_AUDIT_REVISION_CATEGORY category * report the data categories associated with a PDBX_AUDIT_REVISION_HISTORY record. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxAuditRevisionCategory extends DelegatingCategory { public PdbxAuditRevisionCategory(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "ordinal": return getOrdinal(); case "revision_ordinal": return getRevisionOrdinal(); case "data_content_type": return getDataContentType(); case "category": return getCategory(); default: return new DelegatingColumn(column); } } /** * A unique identifier for the pdbx_audit_revision_category record. * @return IntColumn */ public IntColumn getOrdinal() { return delegate.getColumn("ordinal", DelegatingIntColumn::new); } /** * A pointer to _pdbx_audit_revision_history.ordinal * @return IntColumn */ public IntColumn getRevisionOrdinal() { return delegate.getColumn("revision_ordinal", DelegatingIntColumn::new); } /** * The type of file that the pdbx_audit_revision_history record refers to. * @return StrColumn */ public StrColumn getDataContentType() { return delegate.getColumn("data_content_type", DelegatingStrColumn::new); } /** * The category updated in the pdbx_audit_revision_category record. * @return StrColumn */ public StrColumn getCategory() { return delegate.getColumn("category", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxAuditRevisionDetails.java000066400000000000000000000052431476632315300333770ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_audit_revision_details category * record descriptions of changes associated with * PDBX_AUDIT_REVISION_HISTORY records. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxAuditRevisionDetails extends DelegatingCategory { public PdbxAuditRevisionDetails(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "ordinal": return getOrdinal(); case "revision_ordinal": return getRevisionOrdinal(); case "data_content_type": return getDataContentType(); case "provider": return getProvider(); case "type": return getType(); case "description": return getDescription(); case "details": return getDetails(); default: return new DelegatingColumn(column); } } /** * A unique identifier for the pdbx_audit_revision_details record. * @return IntColumn */ public IntColumn getOrdinal() { return delegate.getColumn("ordinal", DelegatingIntColumn::new); } /** * A pointer to _pdbx_audit_revision_history.ordinal * @return IntColumn */ public IntColumn getRevisionOrdinal() { return delegate.getColumn("revision_ordinal", DelegatingIntColumn::new); } /** * The type of file that the pdbx_audit_revision_history record refers to. * @return StrColumn */ public StrColumn getDataContentType() { return delegate.getColumn("data_content_type", DelegatingStrColumn::new); } /** * The provider of the revision. * @return StrColumn */ public StrColumn getProvider() { return delegate.getColumn("provider", DelegatingStrColumn::new); } /** * A type classification of the revision * @return StrColumn */ public StrColumn getType() { return delegate.getColumn("type", DelegatingStrColumn::new); } /** * Additional details describing the revision. * @return StrColumn */ public StrColumn getDescription() { return delegate.getColumn("description", DelegatingStrColumn::new); } /** * Further details describing the revision. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxAuditRevisionGroup.java000066400000000000000000000035731476632315300331120ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_AUDIT_revision_group category * report the content groups associated with a PDBX_AUDIT_REVISION_HISTORY * record. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxAuditRevisionGroup extends DelegatingCategory { public PdbxAuditRevisionGroup(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "ordinal": return getOrdinal(); case "revision_ordinal": return getRevisionOrdinal(); case "data_content_type": return getDataContentType(); case "group": return getGroup(); default: return new DelegatingColumn(column); } } /** * A unique identifier for the pdbx_audit_revision_group record. * @return IntColumn */ public IntColumn getOrdinal() { return delegate.getColumn("ordinal", DelegatingIntColumn::new); } /** * A pointer to _pdbx_audit_revision_history.ordinal * @return IntColumn */ public IntColumn getRevisionOrdinal() { return delegate.getColumn("revision_ordinal", DelegatingIntColumn::new); } /** * The type of file that the pdbx_audit_revision_history record refers to. * @return StrColumn */ public StrColumn getDataContentType() { return delegate.getColumn("data_content_type", DelegatingStrColumn::new); } /** * The collection of categories updated with this revision. * @return StrColumn */ public StrColumn getGroup() { return delegate.getColumn("group", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxAuditRevisionHistory.java000066400000000000000000000067111476632315300334540ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_AUDIT_REVISION_HISTORY category record * the revision history for a data entry. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxAuditRevisionHistory extends DelegatingCategory { public PdbxAuditRevisionHistory(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "ordinal": return getOrdinal(); case "data_content_type": return getDataContentType(); case "major_revision": return getMajorRevision(); case "minor_revision": return getMinorRevision(); case "revision_date": return getRevisionDate(); case "internal_version": return getInternalVersion(); case "internal_deposition_id": return getInternalDepositionId(); case "internal_part_number": return getInternalPartNumber(); case "part_number": return getPartNumber(); default: return new DelegatingColumn(column); } } /** * A unique identifier for the pdbx_audit_revision_history record. * @return IntColumn */ public IntColumn getOrdinal() { return delegate.getColumn("ordinal", DelegatingIntColumn::new); } /** * The type of file that the pdbx_audit_revision_history record refers to. * @return StrColumn */ public StrColumn getDataContentType() { return delegate.getColumn("data_content_type", DelegatingStrColumn::new); } /** * The major version number of deposition release. * @return IntColumn */ public IntColumn getMajorRevision() { return delegate.getColumn("major_revision", DelegatingIntColumn::new); } /** * The minor version number of deposition release. * @return IntColumn */ public IntColumn getMinorRevision() { return delegate.getColumn("minor_revision", DelegatingIntColumn::new); } /** * The release date of the revision * @return StrColumn */ public StrColumn getRevisionDate() { return delegate.getColumn("revision_date", DelegatingStrColumn::new); } /** * An internal version number corresponding to millestone file * @return IntColumn */ public IntColumn getInternalVersion() { return delegate.getColumn("internal_version", DelegatingIntColumn::new); } /** * The deposition id that corresponds to this millestone file * @return StrColumn */ public StrColumn getInternalDepositionId() { return delegate.getColumn("internal_deposition_id", DelegatingStrColumn::new); } /** * The internal part number of the content_type file correspondng to this milestone file * @return IntColumn */ public IntColumn getInternalPartNumber() { return delegate.getColumn("internal_part_number", DelegatingIntColumn::new); } /** * The part number of the content_type file correspondng to this milestone file * @return IntColumn */ public IntColumn getPartNumber() { return delegate.getColumn("part_number", DelegatingIntColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxAuditRevisionItem.java000066400000000000000000000035771476632315300327200ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_AUDIT_REVISION_ITEM category * report the data items associated with a PDBX_AUDIT_REVISION_HISTORY record. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxAuditRevisionItem extends DelegatingCategory { public PdbxAuditRevisionItem(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "ordinal": return getOrdinal(); case "revision_ordinal": return getRevisionOrdinal(); case "data_content_type": return getDataContentType(); case "item": return getItem(); default: return new DelegatingColumn(column); } } /** * A unique identifier for the pdbx_audit_revision_item record. * @return IntColumn */ public IntColumn getOrdinal() { return delegate.getColumn("ordinal", DelegatingIntColumn::new); } /** * A pointer to _pdbx_audit_revision_history.ordinal * @return IntColumn */ public IntColumn getRevisionOrdinal() { return delegate.getColumn("revision_ordinal", DelegatingIntColumn::new); } /** * The type of file that the pdbx_audit_revision_history record refers to. * @return StrColumn */ public StrColumn getDataContentType() { return delegate.getColumn("data_content_type", DelegatingStrColumn::new); } /** * A high level explanation the author has provided for submitting a revision. * @return StrColumn */ public StrColumn getItem() { return delegate.getColumn("item", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxAuditSupport.java000066400000000000000000000042201476632315300317410ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_AUDIT_SUPPORT category record details about * funding support for the entry. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxAuditSupport extends DelegatingCategory { public PdbxAuditSupport(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "funding_organization": return getFundingOrganization(); case "country": return getCountry(); case "grant_number": return getGrantNumber(); case "details": return getDetails(); case "ordinal": return getOrdinal(); default: return new DelegatingColumn(column); } } /** * The name of the organization providing funding support for the * entry. * @return StrColumn */ public StrColumn getFundingOrganization() { return delegate.getColumn("funding_organization", DelegatingStrColumn::new); } /** * The country/region providing the funding support for the entry. * @return StrColumn */ public StrColumn getCountry() { return delegate.getColumn("country", DelegatingStrColumn::new); } /** * The grant number associated with this source of support. * @return StrColumn */ public StrColumn getGrantNumber() { return delegate.getColumn("grant_number", DelegatingStrColumn::new); } /** * Additional details regarding the funding of this entry * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } /** * A unique sequential integer identifier for each source of support for this entry. * @return IntColumn */ public IntColumn getOrdinal() { return delegate.getColumn("ordinal", DelegatingIntColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxBondDistanceLimits.java000066400000000000000000000034551476632315300330260ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * This category provides a table of upper and lower distance * limits used as criteria in determining covalent bonds. * The table is organized by atom type pairs. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxBondDistanceLimits extends DelegatingCategory { public PdbxBondDistanceLimits(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "atom_type_1": return getAtomType1(); case "atom_type_2": return getAtomType2(); case "lower_limit": return getLowerLimit(); case "upper_limit": return getUpperLimit(); default: return new DelegatingColumn(column); } } /** * The first atom type defining the bond * @return StrColumn */ public StrColumn getAtomType1() { return delegate.getColumn("atom_type_1", DelegatingStrColumn::new); } /** * The first atom type defining the bond * @return StrColumn */ public StrColumn getAtomType2() { return delegate.getColumn("atom_type_2", DelegatingStrColumn::new); } /** * The lower bond distance limit. * @return FloatColumn */ public FloatColumn getLowerLimit() { return delegate.getColumn("lower_limit", DelegatingFloatColumn::new); } /** * The upper bond distance limit. * @return FloatColumn */ public FloatColumn getUpperLimit() { return delegate.getColumn("upper_limit", DelegatingFloatColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxBranchScheme.java000066400000000000000000000106331476632315300316250ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * The PDBX_BRANCH_SCHEME category provides residue level nomenclature * mapping for branch chain entities. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxBranchScheme extends DelegatingCategory { public PdbxBranchScheme(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "entity_id": return getEntityId(); case "hetero": return getHetero(); case "asym_id": return getAsymId(); case "mon_id": return getMonId(); case "num": return getNum(); case "pdb_asym_id": return getPdbAsymId(); case "pdb_seq_num": return getPdbSeqNum(); case "pdb_ins_code": return getPdbInsCode(); case "pdb_mon_id": return getPdbMonId(); case "auth_asym_id": return getAuthAsymId(); case "auth_seq_num": return getAuthSeqNum(); case "auth_mon_id": return getAuthMonId(); default: return new DelegatingColumn(column); } } /** * This data item is a pointer to _entity.id in the ENTITY category. * @return StrColumn */ public StrColumn getEntityId() { return delegate.getColumn("entity_id", DelegatingStrColumn::new); } /** * A flag to indicate whether this monomer in the entity is * heterogeneous in sequence. * @return StrColumn */ public StrColumn getHetero() { return delegate.getColumn("hetero", DelegatingStrColumn::new); } /** * Pointer to _atom_site.label_asym_id. * @return StrColumn */ public StrColumn getAsymId() { return delegate.getColumn("asym_id", DelegatingStrColumn::new); } /** * This data item is a pointer to _atom_site.label_comp_id in the * PDBX_ENTITY_BRANCH_LIST category. * @return StrColumn */ public StrColumn getMonId() { return delegate.getColumn("mon_id", DelegatingStrColumn::new); } /** * This data item is a pointer to _pdbx_entity_branch_list.num in the * PDBX_ENTITY_BRANCH_LIST category. * @return IntColumn */ public IntColumn getNum() { return delegate.getColumn("num", DelegatingIntColumn::new); } /** * This data item is a pointer to _atom_site.auth_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getPdbAsymId() { return delegate.getColumn("pdb_asym_id", DelegatingStrColumn::new); } /** * This data item is a pointer to _atom_site.auth_seq_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getPdbSeqNum() { return delegate.getColumn("pdb_seq_num", DelegatingStrColumn::new); } /** * This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getPdbInsCode() { return delegate.getColumn("pdb_ins_code", DelegatingStrColumn::new); } /** * This data item is a pointer to _atom_site.auth_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getPdbMonId() { return delegate.getColumn("pdb_mon_id", DelegatingStrColumn::new); } /** * This data item is a pointer to _atom_site.pdbx_auth_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthAsymId() { return delegate.getColumn("auth_asym_id", DelegatingStrColumn::new); } /** * This data item is a pointer to _atom_site.pdbx_auth_seq_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthSeqNum() { return delegate.getColumn("auth_seq_num", DelegatingStrColumn::new); } /** * This data item is a pointer to _atom_site.pdbx_auth_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthMonId() { return delegate.getColumn("auth_mon_id", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxBuffer.java000066400000000000000000000026041476632315300305130ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_BUFFER category * record details of the sample buffer. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxBuffer extends DelegatingCategory { public PdbxBuffer(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "name": return getName(); case "details": return getDetails(); default: return new DelegatingColumn(column); } } /** * The value of _pdbx_buffer.id must * uniquely identify the sample buffer. * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * The name of each buffer. * @return StrColumn */ public StrColumn getName() { return delegate.getColumn("name", DelegatingStrColumn::new); } /** * Any additional details to do with buffer. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxBufferComponents.java000066400000000000000000000063321476632315300325630ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Constituents of buffer in sample */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxBufferComponents extends DelegatingCategory { public PdbxBufferComponents(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "buffer_id": return getBufferId(); case "name": return getName(); case "volume": return getVolume(); case "conc": return getConc(); case "details": return getDetails(); case "conc_units": return getConcUnits(); case "isotopic_labeling": return getIsotopicLabeling(); default: return new DelegatingColumn(column); } } /** * The value of _pdbx_buffer_components.id must * uniquely identify a component of the buffer. * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * This data item is a pointer to _pdbx_buffer.id in the BUFFER category. * @return StrColumn */ public StrColumn getBufferId() { return delegate.getColumn("buffer_id", DelegatingStrColumn::new); } /** * The name of each buffer component. * @return StrColumn */ public StrColumn getName() { return delegate.getColumn("name", DelegatingStrColumn::new); } /** * The volume of buffer component. * @return StrColumn */ public StrColumn getVolume() { return delegate.getColumn("volume", DelegatingStrColumn::new); } /** * The millimolar concentration of buffer component. * @return StrColumn */ public StrColumn getConc() { return delegate.getColumn("conc", DelegatingStrColumn::new); } /** * Any additional details to do with buffer composition. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } /** * The concentration units of the component. * @return StrColumn */ public StrColumn getConcUnits() { return delegate.getColumn("conc_units", DelegatingStrColumn::new); } /** * The isotopic composition of each component, including * the % labeling level, if known. For example: * 1. Uniform (random) labeling with 15N: U-15N * 2. Uniform (random) labeling with 13C, 15N at known labeling * levels: U-95% 13C;U-98% 15N * 3. Residue selective labeling: U-95% 15N-Thymine * 4. Site specific labeling: 95% 13C-Ala18, * 5. Natural abundance labeling in an otherwise uniformly labled * biomolecule is designated by NA: U-13C; NA-K,H * @return StrColumn */ public StrColumn getIsotopicLabeling() { return delegate.getColumn("isotopic_labeling", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxChainRemapping.java000066400000000000000000000055041476632315300321710ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * When producing a biological assembly model file, data items in the pdbx_chain_remapping provide a mapping * from the entity in original model file to this data file. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxChainRemapping extends DelegatingCategory { public PdbxChainRemapping(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "entity_id": return getEntityId(); case "label_asym_id": return getLabelAsymId(); case "auth_asym_id": return getAuthAsymId(); case "orig_label_asym_id": return getOrigLabelAsymId(); case "orig_auth_asym_id": return getOrigAuthAsymId(); case "applied_operations": return getAppliedOperations(); default: return new DelegatingColumn(column); } } /** * Identifies an _entity.id in this data block. * @return StrColumn */ public StrColumn getEntityId() { return delegate.getColumn("entity_id", DelegatingStrColumn::new); } /** * This data item is a pointer to _atom_site.label_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getLabelAsymId() { return delegate.getColumn("label_asym_id", DelegatingStrColumn::new); } /** * An alternative identifier for _atom_site.label_asym_id. Frequently the * chain id. * @return StrColumn */ public StrColumn getAuthAsymId() { return delegate.getColumn("auth_asym_id", DelegatingStrColumn::new); } /** * This data item is a pointer to _struct_asym.id in the * STRUCT_ASYM category in the original model file. * @return StrColumn */ public StrColumn getOrigLabelAsymId() { return delegate.getColumn("orig_label_asym_id", DelegatingStrColumn::new); } /** * An alternative identifier for _atom_site.label_asym_id in the original * model file. Frequently the author's chain id. * @return StrColumn */ public StrColumn getOrigAuthAsymId() { return delegate.getColumn("orig_auth_asym_id", DelegatingStrColumn::new); } /** * The set of operations identified pdbx_struct_oper_list.id * that were applied to original atom_site coordinates to produce * the coordinates in atom_site in this data block. * @return StrColumn */ public StrColumn getAppliedOperations() { return delegate.getColumn("applied_operations", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxChemCompAtomEdit.java000066400000000000000000000047561476632315300324360ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_CHEM_COMP_ATOM_EDIT category provide * atom level editing instructions to be applied to imported * chemical components. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxChemCompAtomEdit extends DelegatingCategory { public PdbxChemCompAtomEdit(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "ordinal": return getOrdinal(); case "comp_id": return getCompId(); case "edit_op": return getEditOp(); case "atom_id": return getAtomId(); case "edit_atom_id": return getEditAtomId(); case "edit_atom_value": return getEditAtomValue(); default: return new DelegatingColumn(column); } } /** * This data item uniquely identifies and orders each atom edit instruction. * @return IntColumn */ public IntColumn getOrdinal() { return delegate.getColumn("ordinal", DelegatingIntColumn::new); } /** * This data item is a pointer to _pdbx_chem_comp_import.comp_id in the CHEM_COMP * category. * @return StrColumn */ public StrColumn getCompId() { return delegate.getColumn("comp_id", DelegatingStrColumn::new); } /** * The operation applied to the named imported component. * @return StrColumn */ public StrColumn getEditOp() { return delegate.getColumn("edit_op", DelegatingStrColumn::new); } /** * The identifier for the target atom in imported component to be edited. * @return StrColumn */ public StrColumn getAtomId() { return delegate.getColumn("atom_id", DelegatingStrColumn::new); } /** * The identifier for the edited atom in the generated component. * @return StrColumn */ public StrColumn getEditAtomId() { return delegate.getColumn("edit_atom_id", DelegatingStrColumn::new); } /** * The value for the edited atomic property value in the generated component. * @return StrColumn */ public StrColumn getEditAtomValue() { return delegate.getColumn("edit_atom_value", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxChemCompAtomFeature.java000066400000000000000000000030711476632315300331310ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_CHEM_COMP_ATOM_FEATURE category provide * a selected list of atom level features for the chemical component. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxChemCompAtomFeature extends DelegatingCategory { public PdbxChemCompAtomFeature(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "comp_id": return getCompId(); case "atom_id": return getAtomId(); case "feature_type": return getFeatureType(); default: return new DelegatingColumn(column); } } /** * This data item is a pointer to _pdbx_chem_comp_import.comp_id in the CHEM_COMP * category. * @return StrColumn */ public StrColumn getCompId() { return delegate.getColumn("comp_id", DelegatingStrColumn::new); } /** * The identifier for the target atom to which the feature is assigned. * @return StrColumn */ public StrColumn getAtomId() { return delegate.getColumn("atom_id", DelegatingStrColumn::new); } /** * The feature assigned to this atom. * @return StrColumn */ public StrColumn getFeatureType() { return delegate.getColumn("feature_type", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxChemCompAtomRelated.java000066400000000000000000000046111476632315300331170ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * PDBX_CHEM_COMP_ATOM_RELATED provides atom level nomenclature mapping between two related chemical components. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxChemCompAtomRelated extends DelegatingCategory { public PdbxChemCompAtomRelated(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "comp_id": return getCompId(); case "related_comp_id": return getRelatedCompId(); case "ordinal": return getOrdinal(); case "atom_id": return getAtomId(); case "related_atom_id": return getRelatedAtomId(); case "related_type": return getRelatedType(); default: return new DelegatingColumn(column); } } /** * The chemical component for which this relationship applies. * @return StrColumn */ public StrColumn getCompId() { return delegate.getColumn("comp_id", DelegatingStrColumn::new); } /** * The related chemical component for which this chemical component is based. * @return StrColumn */ public StrColumn getRelatedCompId() { return delegate.getColumn("related_comp_id", DelegatingStrColumn::new); } /** * An ordinal index for this category * @return IntColumn */ public IntColumn getOrdinal() { return delegate.getColumn("ordinal", DelegatingIntColumn::new); } /** * The atom identifier/name for the atom mapping * @return StrColumn */ public StrColumn getAtomId() { return delegate.getColumn("atom_id", DelegatingStrColumn::new); } /** * The atom identifier/name for the atom mapping in the related chemical component * @return StrColumn */ public StrColumn getRelatedAtomId() { return delegate.getColumn("related_atom_id", DelegatingStrColumn::new); } /** * Describes the type of relationship * @return StrColumn */ public StrColumn getRelatedType() { return delegate.getColumn("related_type", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxChemCompAudit.java000066400000000000000000000045631476632315300317720ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_CHEM_COMP_AUDIT category records * the status and tracking information for this component. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxChemCompAudit extends DelegatingCategory { public PdbxChemCompAudit(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "comp_id": return getCompId(); case "date": return getDate(); case "annotator": return getAnnotator(); case "processing_site": return getProcessingSite(); case "details": return getDetails(); case "action_type": return getActionType(); default: return new DelegatingColumn(column); } } /** * This data item is a pointer to _chem_comp.id in the CHEM_COMP * category. * @return StrColumn */ public StrColumn getCompId() { return delegate.getColumn("comp_id", DelegatingStrColumn::new); } /** * The date associated with this audit record. * @return StrColumn */ public StrColumn getDate() { return delegate.getColumn("date", DelegatingStrColumn::new); } /** * The initials of the annotator creating of modifying the component. * @return StrColumn */ public StrColumn getAnnotator() { return delegate.getColumn("annotator", DelegatingStrColumn::new); } /** * An identifier for the wwPDB site creating or modifying the component. * @return StrColumn */ public StrColumn getProcessingSite() { return delegate.getColumn("processing_site", DelegatingStrColumn::new); } /** * Additional details decribing this change. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } /** * The action associated with this audit record. * @return StrColumn */ public StrColumn getActionType() { return delegate.getColumn("action_type", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxChemCompBondEdit.java000066400000000000000000000050241476632315300324050ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_CHEM_COMP_BOND_EDIT category provide * bond level editing instructions to be applied to imported * chemical components. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxChemCompBondEdit extends DelegatingCategory { public PdbxChemCompBondEdit(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "ordinal": return getOrdinal(); case "comp_id": return getCompId(); case "edit_op": return getEditOp(); case "atom_id_1": return getAtomId1(); case "atom_id_2": return getAtomId2(); case "edit_bond_value": return getEditBondValue(); default: return new DelegatingColumn(column); } } /** * This data item uniquely identifies and orders each bond edit instruction. * @return IntColumn */ public IntColumn getOrdinal() { return delegate.getColumn("ordinal", DelegatingIntColumn::new); } /** * This data item is a pointer to _pdbx_chem_comp_import.comp_id in the CHEM_COMP * category. * @return StrColumn */ public StrColumn getCompId() { return delegate.getColumn("comp_id", DelegatingStrColumn::new); } /** * The operation or assignment applied to the named imported component. * @return StrColumn */ public StrColumn getEditOp() { return delegate.getColumn("edit_op", DelegatingStrColumn::new); } /** * The identifier for the first atom in the target bond * in imported component. * @return StrColumn */ public StrColumn getAtomId1() { return delegate.getColumn("atom_id_1", DelegatingStrColumn::new); } /** * The identifier for the second atom in the target bond * in imported component. * @return StrColumn */ public StrColumn getAtomId2() { return delegate.getColumn("atom_id_2", DelegatingStrColumn::new); } /** * The value for the edited bond property value in the generated component. * @return StrColumn */ public StrColumn getEditBondValue() { return delegate.getColumn("edit_bond_value", DelegatingStrColumn::new); } }PdbxChemCompDepositorInfo.java000066400000000000000000000117721476632315300334310ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mmpackage org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_CHEM_COMP_DEPOSITOR_INFO category record additional * details provided by depositors about deposited chemical components. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxChemCompDepositorInfo extends DelegatingCategory { public PdbxChemCompDepositorInfo(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "ordinal": return getOrdinal(); case "comp_id": return getCompId(); case "alt_comp_id": return getAltCompId(); case "name": return getName(); case "formula": return getFormula(); case "type": return getType(); case "descriptor": return getDescriptor(); case "descriptor_type": return getDescriptorType(); case "in_dictionary_flag": return getInDictionaryFlag(); case "details": return getDetails(); case "upload_file_name": return getUploadFileName(); case "upload_file_type": return getUploadFileType(); default: return new DelegatingColumn(column); } } /** * Ordinal index for this category. * @return IntColumn */ public IntColumn getOrdinal() { return delegate.getColumn("ordinal", DelegatingIntColumn::new); } /** * The chemical component identifier used by the depositor to represent this component. * @return StrColumn */ public StrColumn getCompId() { return delegate.getColumn("comp_id", DelegatingStrColumn::new); } /** * The alternate chemical component identifier matching the deposited chemical component. * @return StrColumn */ public StrColumn getAltCompId() { return delegate.getColumn("alt_comp_id", DelegatingStrColumn::new); } /** * The chemical name of the component. * @return StrColumn */ public StrColumn getName() { return delegate.getColumn("name", DelegatingStrColumn::new); } /** * The formula for the chemical component. Formulae are written * according to the following rules: * * (1) Only recognized element symbols may be used. * * (2) Each element symbol is followed by a 'count' number. A count * of '1' may be omitted. * * (3) A space or parenthesis must separate each cluster of * (element symbol + count), but in general parentheses are * not used. * * (4) The order of elements depends on whether carbon is * present or not. If carbon is present, the order should be: * C, then H, then the other elements in alphabetical order * of their symbol. If carbon is not present, the elements * are listed purely in alphabetic order of their symbol. This * is the 'Hill' system used by Chemical Abstracts. * @return StrColumn */ public StrColumn getFormula() { return delegate.getColumn("formula", DelegatingStrColumn::new); } /** * This data item contains the chemical component type. * @return StrColumn */ public StrColumn getType() { return delegate.getColumn("type", DelegatingStrColumn::new); } /** * This data item contains the descriptor value for this * component. * @return StrColumn */ public StrColumn getDescriptor() { return delegate.getColumn("descriptor", DelegatingStrColumn::new); } /** * This data item contains the descriptor type. * @return StrColumn */ public StrColumn getDescriptorType() { return delegate.getColumn("descriptor_type", DelegatingStrColumn::new); } /** * A flag to indicate if the chemical component is defined in the chemical component dictionary. * @return StrColumn */ public StrColumn getInDictionaryFlag() { return delegate.getColumn("in_dictionary_flag", DelegatingStrColumn::new); } /** * This data item contains additional details about this * component. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } /** * The filename of an uploaded description of a component * component. * @return StrColumn */ public StrColumn getUploadFileName() { return delegate.getColumn("upload_file_name", DelegatingStrColumn::new); } /** * The type of an uploaded description of a component * component. * @return StrColumn */ public StrColumn getUploadFileType() { return delegate.getColumn("upload_file_type", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxChemCompDescriptor.java000066400000000000000000000046771476632315300330500ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the CHEM_COMP_DESCRIPTOR category provide * string descriptors of component chemical structure. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxChemCompDescriptor extends DelegatingCategory { public PdbxChemCompDescriptor(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "comp_id": return getCompId(); case "descriptor": return getDescriptor(); case "type": return getType(); case "program": return getProgram(); case "program_version": return getProgramVersion(); case "ordinal": return getOrdinal(); default: return new DelegatingColumn(column); } } /** * This data item is a pointer to _chem_comp.id in the CHEM_COMP * category. * @return StrColumn */ public StrColumn getCompId() { return delegate.getColumn("comp_id", DelegatingStrColumn::new); } /** * This data item contains the descriptor value for this * component. * @return StrColumn */ public StrColumn getDescriptor() { return delegate.getColumn("descriptor", DelegatingStrColumn::new); } /** * This data item contains the descriptor type. * @return StrColumn */ public StrColumn getType() { return delegate.getColumn("type", DelegatingStrColumn::new); } /** * This data item contains the name of the program * or library used to compute the descriptor. * @return StrColumn */ public StrColumn getProgram() { return delegate.getColumn("program", DelegatingStrColumn::new); } /** * This data item contains the version of the program * or library used to compute the descriptor. * @return StrColumn */ public StrColumn getProgramVersion() { return delegate.getColumn("program_version", DelegatingStrColumn::new); } /** * Ordinal index for this category. * @return IntColumn */ public IntColumn getOrdinal() { return delegate.getColumn("ordinal", DelegatingIntColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxChemCompFeature.java000066400000000000000000000036001476632315300323060ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Additional features associated with the chemical component. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxChemCompFeature extends DelegatingCategory { public PdbxChemCompFeature(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "comp_id": return getCompId(); case "type": return getType(); case "support": return getSupport(); case "value": return getValue(); case "source": return getSource(); default: return new DelegatingColumn(column); } } /** * The component identifier for this feature. * @return StrColumn */ public StrColumn getCompId() { return delegate.getColumn("comp_id", DelegatingStrColumn::new); } /** * The component feature type. * @return StrColumn */ public StrColumn getType() { return delegate.getColumn("type", DelegatingStrColumn::new); } /** * The supporting evidence for this feature. * @return StrColumn */ public StrColumn getSupport() { return delegate.getColumn("support", DelegatingStrColumn::new); } /** * The component feature value. * @return StrColumn */ public StrColumn getValue() { return delegate.getColumn("value", DelegatingStrColumn::new); } /** * The information source for the component feature. * @return StrColumn */ public StrColumn getSource() { return delegate.getColumn("source", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxChemCompIdentifier.java000066400000000000000000000046601476632315300330040ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the CHEM_COMP_IDENTIFIER category provide * identifiers for chemical components. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxChemCompIdentifier extends DelegatingCategory { public PdbxChemCompIdentifier(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "comp_id": return getCompId(); case "identifier": return getIdentifier(); case "type": return getType(); case "program": return getProgram(); case "program_version": return getProgramVersion(); case "ordinal": return getOrdinal(); default: return new DelegatingColumn(column); } } /** * This data item is a pointer to _chem_comp.id in the CHEM_COMP * category. * @return StrColumn */ public StrColumn getCompId() { return delegate.getColumn("comp_id", DelegatingStrColumn::new); } /** * This data item contains the identifier value for this * component. * @return StrColumn */ public StrColumn getIdentifier() { return delegate.getColumn("identifier", DelegatingStrColumn::new); } /** * This data item contains the identifier type. * @return StrColumn */ public StrColumn getType() { return delegate.getColumn("type", DelegatingStrColumn::new); } /** * This data item contains the name of the program * or library used to compute the identifier. * @return StrColumn */ public StrColumn getProgram() { return delegate.getColumn("program", DelegatingStrColumn::new); } /** * This data item contains the version of the program * or library used to compute the identifier. * @return StrColumn */ public StrColumn getProgramVersion() { return delegate.getColumn("program_version", DelegatingStrColumn::new); } /** * Ordinal index for this category. * @return IntColumn */ public IntColumn getOrdinal() { return delegate.getColumn("ordinal", DelegatingIntColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxChemCompImport.java000066400000000000000000000021561476632315300321720ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_CHEM_COMP_IMPORT category identify * existing chemical components to be imported into the * current component definition. Components in this list * can be edited by instructions in categories * pdbx_chem_comp_atom_edit and pdbx_chem_comp_bond_edit. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxChemCompImport extends DelegatingCategory { public PdbxChemCompImport(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "comp_id": return getCompId(); default: return new DelegatingColumn(column); } } /** * This data item is a pointer to _chem_comp.id in the CHEM_COMP * category. * @return StrColumn */ public StrColumn getCompId() { return delegate.getColumn("comp_id", DelegatingStrColumn::new); } }PdbxChemCompInstanceDepositorInfo.java000066400000000000000000000115171476632315300351130ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mmpackage org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_CHEM_COMP_INSTANCE_DEPOSITOR_INFO category records * depositor provided information about the chemical context of component instances. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxChemCompInstanceDepositorInfo extends DelegatingCategory { public PdbxChemCompInstanceDepositorInfo(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "ordinal": return getOrdinal(); case "label_alt_id": return getLabelAltId(); case "comp_id": return getCompId(); case "PDB_ins_code": return getPDBInsCode(); case "auth_asym_id": return getAuthAsymId(); case "auth_seq_id": return getAuthSeqId(); case "in_polymer_flag": return getInPolymerFlag(); case "author_provided_flag": return getAuthorProvidedFlag(); case "formula": return getFormula(); default: return new DelegatingColumn(column); } } /** * The value of pdbx_chem_comp_instance_depositor_info.ordinal must uniquely identify a record in * the PDBX_CHEM_COMP_INSTANCE_DEPOSITOR_INFO list. * @return IntColumn */ public IntColumn getOrdinal() { return delegate.getColumn("ordinal", DelegatingIntColumn::new); } /** * An element of the chemical component instance identifier. * * This data item is a pointer to _atom_site.label_alt_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getLabelAltId() { return delegate.getColumn("label_alt_id", DelegatingStrColumn::new); } /** * An element of the chemical component instance identifier. * * This data item is a pointer to _atom_site.label_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getCompId() { return delegate.getColumn("comp_id", DelegatingStrColumn::new); } /** * Optional element of the chemical component instance identifier. * * This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getPDBInsCode() { return delegate.getColumn("PDB_ins_code", DelegatingStrColumn::new); } /** * An element of the chemical component instance identifier. * * This data item corresponds to _atom_site.auth_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthAsymId() { return delegate.getColumn("auth_asym_id", DelegatingStrColumn::new); } /** * An element of the chemical component instance identifier. * * This data item corresponds to _atom_site.auth_seq_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthSeqId() { return delegate.getColumn("auth_seq_id", DelegatingStrColumn::new); } /** * A flag to indicate if the chemical component instance is a part of a polymer molecule. * @return StrColumn */ public StrColumn getInPolymerFlag() { return delegate.getColumn("in_polymer_flag", DelegatingStrColumn::new); } /** * A flag to indicate if details about this chemical component instance have been provided by the depositor. * @return StrColumn */ public StrColumn getAuthorProvidedFlag() { return delegate.getColumn("author_provided_flag", DelegatingStrColumn::new); } /** * The observed formula for the chemical component in the deposited coordinates. * Formulae are written according to the following rules: * * (1) Only recognized element symbols may be used. * * (2) Each element symbol is followed by a 'count' number. A count * of '1' may be omitted. * * (3) A space or parenthesis must separate each cluster of * (element symbol + count), but in general parentheses are * not used. * * (4) The order of elements depends on whether carbon is * present or not. If carbon is present, the order should be: * C, then H, then the other elements in alphabetical order * of their symbol. If carbon is not present, the elements * are listed purely in alphabetic order of their symbol. This * is the 'Hill' system used by Chemical Abstracts. * @return StrColumn */ public StrColumn getFormula() { return delegate.getColumn("formula", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxChemCompModel.java000066400000000000000000000023661476632315300317630ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_CHEM_COMP_MODEL category give details about each * of the chemical component model instances. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxChemCompModel extends DelegatingCategory { public PdbxChemCompModel(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "comp_id": return getCompId(); default: return new DelegatingColumn(column); } } /** * The value of _pdbx_chem_comp_model.id must uniquely identify each * model instance the PDBX_CHEM_COMP_MODEL list. * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * An identifier for chemical component definition. * @return StrColumn */ public StrColumn getCompId() { return delegate.getColumn("comp_id", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxChemCompModelAtom.java000066400000000000000000000067461476632315300326120ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_CHEM_COMP_MODEL_ATOM category record coordinates * for the chemical component model instance. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxChemCompModelAtom extends DelegatingCategory { public PdbxChemCompModelAtom(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "atom_id": return getAtomId(); case "ordinal_id": return getOrdinalId(); case "model_id": return getModelId(); case "charge": return getCharge(); case "model_Cartn_x": return getModelCartnX(); case "model_Cartn_y": return getModelCartnY(); case "model_Cartn_z": return getModelCartnZ(); case "type_symbol": return getTypeSymbol(); default: return new DelegatingColumn(column); } } /** * The value of _pdbx_chem_comp_model_atom.atom_id uniquely identifies * each atom in the PDBX_CHEM_COMP_MODEL_ATOM list. * @return StrColumn */ public StrColumn getAtomId() { return delegate.getColumn("atom_id", DelegatingStrColumn::new); } /** * The value of _pdbx_chem_comp_model_atom.ordinal_id is an * ordinal identifer for each atom in the PDBX_CHEM_COMP_MODEL_ATOM list. * @return IntColumn */ public IntColumn getOrdinalId() { return delegate.getColumn("ordinal_id", DelegatingIntColumn::new); } /** * This data item is a pointer to _pdbx_chem_comp_model.id in the PDBX_CHEM_COMP_MODEL * category. * @return StrColumn */ public StrColumn getModelId() { return delegate.getColumn("model_id", DelegatingStrColumn::new); } /** * The net integer charge assigned to this atom. This is the * formal charge assignment normally found in chemical diagrams. * @return IntColumn */ public IntColumn getCharge() { return delegate.getColumn("charge", DelegatingIntColumn::new); } /** * The x component of the coordinates for this atom in this * component model specified as orthogonal angstroms. * @return FloatColumn */ public FloatColumn getModelCartnX() { return delegate.getColumn("model_Cartn_x", DelegatingFloatColumn::new); } /** * The y component of the coordinates for this atom in this * component model specified as orthogonal angstroms. * @return FloatColumn */ public FloatColumn getModelCartnY() { return delegate.getColumn("model_Cartn_y", DelegatingFloatColumn::new); } /** * The z component of the coordinates for this atom in this * component model specified as orthogonal angstroms. * @return FloatColumn */ public FloatColumn getModelCartnZ() { return delegate.getColumn("model_Cartn_z", DelegatingFloatColumn::new); } /** * The code used to identify the atom species representing * this atom type. Normally this code is the element * symbol. * @return StrColumn */ public StrColumn getTypeSymbol() { return delegate.getColumn("type_symbol", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxChemCompModelAudit.java000066400000000000000000000046541476632315300327540ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_CHEM_COMP_MODEL_AUDIT category records * the status and tracking information for this component model instance. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxChemCompModelAudit extends DelegatingCategory { public PdbxChemCompModelAudit(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "model_id": return getModelId(); case "date": return getDate(); case "annotator": return getAnnotator(); case "processing_site": return getProcessingSite(); case "details": return getDetails(); case "action_type": return getActionType(); default: return new DelegatingColumn(column); } } /** * This data item is a pointer to _pdbx_chem_comp_model.id in the PDBX_CHEM_COMP_MODEL * category. * @return StrColumn */ public StrColumn getModelId() { return delegate.getColumn("model_id", DelegatingStrColumn::new); } /** * The date associated with this audit record. * @return StrColumn */ public StrColumn getDate() { return delegate.getColumn("date", DelegatingStrColumn::new); } /** * The initials of the annotator creating of modifying the component. * @return StrColumn */ public StrColumn getAnnotator() { return delegate.getColumn("annotator", DelegatingStrColumn::new); } /** * An identifier for the wwPDB site creating or modifying the component. * @return StrColumn */ public StrColumn getProcessingSite() { return delegate.getColumn("processing_site", DelegatingStrColumn::new); } /** * Additional details decribing this change. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } /** * The action associated with this audit record. * @return StrColumn */ public StrColumn getActionType() { return delegate.getColumn("action_type", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxChemCompModelBond.java000066400000000000000000000051131476632315300325570ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_CHEM_COMP_MODEL_BOND category record details about * the bonds between atoms in a chemical component model instance. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxChemCompModelBond extends DelegatingCategory { public PdbxChemCompModelBond(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "atom_id_1": return getAtomId1(); case "atom_id_2": return getAtomId2(); case "model_id": return getModelId(); case "value_order": return getValueOrder(); case "ordinal_id": return getOrdinalId(); default: return new DelegatingColumn(column); } } /** * The ID of the first of the two atoms that define the bond. * * This data item is a pointer to _pdbx_chem_comp_model_atom.atom_id in the * PDBX_CHEM_COMP_MODEL_ATOM category. * @return StrColumn */ public StrColumn getAtomId1() { return delegate.getColumn("atom_id_1", DelegatingStrColumn::new); } /** * The ID of the second of the two atoms that define the bond. * * This data item is a pointer to _pdbx_chem_comp_model_atom.atom_id in the * PDBX_CHEM_COMP_MODEL_ATOM category. * @return StrColumn */ public StrColumn getAtomId2() { return delegate.getColumn("atom_id_2", DelegatingStrColumn::new); } /** * This data item is a pointer to _pdbx_chem_comp_model.id in the PDBX_CHEM_COMP_MODEL * category. * @return StrColumn */ public StrColumn getModelId() { return delegate.getColumn("model_id", DelegatingStrColumn::new); } /** * The value that should be taken as the target for the chemical * bond associated with the specified atoms, expressed as a bond * order. * @return StrColumn */ public StrColumn getValueOrder() { return delegate.getColumn("value_order", DelegatingStrColumn::new); } /** * The value of _pdbx_chem_comp_model_bond.ordinal_id is an * ordinal identifer for each atom in the PDBX_CHEM_COMP_MODEL_BOND list. * @return IntColumn */ public IntColumn getOrdinalId() { return delegate.getColumn("ordinal_id", DelegatingIntColumn::new); } }PdbxChemCompModelDescriptor.java000066400000000000000000000030661476632315300337410ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mmpackage org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the CHEM_COMP_MODEL_DESCRIPTOR category provide * string descriptors for component model structures. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxChemCompModelDescriptor extends DelegatingCategory { public PdbxChemCompModelDescriptor(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "model_id": return getModelId(); case "descriptor": return getDescriptor(); case "type": return getType(); default: return new DelegatingColumn(column); } } /** * This data item is a pointer to _pdbx_chem_comp_model.id in the PDBX_CHEM_COMP_MODEL * category. * @return StrColumn */ public StrColumn getModelId() { return delegate.getColumn("model_id", DelegatingStrColumn::new); } /** * This data item contains the descriptor value for this * component. * @return StrColumn */ public StrColumn getDescriptor() { return delegate.getColumn("descriptor", DelegatingStrColumn::new); } /** * This data item contains the descriptor type. * @return StrColumn */ public StrColumn getType() { return delegate.getColumn("type", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxChemCompModelFeature.java000066400000000000000000000026661476632315300333020ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Additional features associated with the chemical component. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxChemCompModelFeature extends DelegatingCategory { public PdbxChemCompModelFeature(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "model_id": return getModelId(); case "feature_name": return getFeatureName(); case "feature_value": return getFeatureValue(); default: return new DelegatingColumn(column); } } /** * The component model identifier for this feature. * @return StrColumn */ public StrColumn getModelId() { return delegate.getColumn("model_id", DelegatingStrColumn::new); } /** * The component model feature type. * @return StrColumn */ public StrColumn getFeatureName() { return delegate.getColumn("feature_name", DelegatingStrColumn::new); } /** * The component feature value. * @return StrColumn */ public StrColumn getFeatureValue() { return delegate.getColumn("feature_value", DelegatingStrColumn::new); } }PdbxChemCompModelReference.java000066400000000000000000000026161476632315300335210ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mmpackage org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Additional features associated with the chemical component. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxChemCompModelReference extends DelegatingCategory { public PdbxChemCompModelReference(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "model_id": return getModelId(); case "db_name": return getDbName(); case "db_code": return getDbCode(); default: return new DelegatingColumn(column); } } /** * The component model identifier for this feature. * @return StrColumn */ public StrColumn getModelId() { return delegate.getColumn("model_id", DelegatingStrColumn::new); } /** * The component model feature type. * @return StrColumn */ public StrColumn getDbName() { return delegate.getColumn("db_name", DelegatingStrColumn::new); } /** * The component feature value. * @return StrColumn */ public StrColumn getDbCode() { return delegate.getColumn("db_code", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxChemCompNonstandard.java000066400000000000000000000023451476632315300331730ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_CHEM_COMP_NONSTANDARD category describes * common nucleotide modifications and nonstandard features. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxChemCompNonstandard extends DelegatingCategory { public PdbxChemCompNonstandard(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "comp_id": return getCompId(); case "type": return getType(); default: return new DelegatingColumn(column); } } /** * This data item is a pointer to _chem_comp.id in the * CHEM_COMP category. * @return StrColumn */ public StrColumn getCompId() { return delegate.getColumn("comp_id", DelegatingStrColumn::new); } /** * This data item describes modification type. * @return StrColumn */ public StrColumn getType() { return delegate.getColumn("type", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxChemCompPcm.java000066400000000000000000000120041476632315300314300ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_CHEM_COMP_PCM category provide * information about the protein modifications that are described * by the chemical component. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxChemCompPcm extends DelegatingCategory { public PdbxChemCompPcm(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "pcm_id": return getPcmId(); case "comp_id": return getCompId(); case "modified_residue_id": return getModifiedResidueId(); case "type": return getType(); case "category": return getCategory(); case "position": return getPosition(); case "polypeptide_position": return getPolypeptidePosition(); case "comp_id_linking_atom": return getCompIdLinkingAtom(); case "modified_residue_id_linking_atom": return getModifiedResidueIdLinkingAtom(); case "uniprot_specific_ptm_accession": return getUniprotSpecificPtmAccession(); case "uniprot_generic_ptm_accession": return getUniprotGenericPtmAccession(); case "first_instance_model_db_code": return getFirstInstanceModelDbCode(); default: return new DelegatingColumn(column); } } /** * An ordinal index for this category. * @return IntColumn */ public IntColumn getPcmId() { return delegate.getColumn("pcm_id", DelegatingIntColumn::new); } /** * Chemical component identifier for the CCD that contains the modification group. * @return StrColumn */ public StrColumn getCompId() { return delegate.getColumn("comp_id", DelegatingStrColumn::new); } /** * Chemical component identifier for the amino acid residue that is being modified. * @return StrColumn */ public StrColumn getModifiedResidueId() { return delegate.getColumn("modified_residue_id", DelegatingStrColumn::new); } /** * The type of protein modification. * @return StrColumn */ public StrColumn getType() { return delegate.getColumn("type", DelegatingStrColumn::new); } /** * The category of protein modification. * @return StrColumn */ public StrColumn getCategory() { return delegate.getColumn("category", DelegatingStrColumn::new); } /** * The position of the modification on the amino acid. * @return StrColumn */ public StrColumn getPosition() { return delegate.getColumn("position", DelegatingStrColumn::new); } /** * The position of the modification on the polypeptide. * @return StrColumn */ public StrColumn getPolypeptidePosition() { return delegate.getColumn("polypeptide_position", DelegatingStrColumn::new); } /** * The atom on the modification group that covalently links the * modification to the residue that is being modified. This is * only added when the protein modification is linked and so the * amino acid group and the modification group are described by * separate CCDs. * @return StrColumn */ public StrColumn getCompIdLinkingAtom() { return delegate.getColumn("comp_id_linking_atom", DelegatingStrColumn::new); } /** * The atom on the polypeptide residue group that covalently links * the modification to the residue that is being modified. This is * only added when the protein modification is linked and so the * amino acid group and the modification group are described by * separate CCDs. * @return StrColumn */ public StrColumn getModifiedResidueIdLinkingAtom() { return delegate.getColumn("modified_residue_id_linking_atom", DelegatingStrColumn::new); } /** * The UniProt PTM accession code that is an exact match for the protein modification. * @return StrColumn */ public StrColumn getUniprotSpecificPtmAccession() { return delegate.getColumn("uniprot_specific_ptm_accession", DelegatingStrColumn::new); } /** * The UniProt PTM accession code that describes the group of PTMs of which this protein modification is a member. * @return StrColumn */ public StrColumn getUniprotGenericPtmAccession() { return delegate.getColumn("uniprot_generic_ptm_accession", DelegatingStrColumn::new); } /** * The PDB Entry ID for the first model that contains the protein modification. * @return StrColumn */ public StrColumn getFirstInstanceModelDbCode() { return delegate.getColumn("first_instance_model_db_code", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxChemCompRelated.java000066400000000000000000000034321476632315300322760ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * PDBX_CHEM_COMP_RELATED describes the relationship between two chemical components. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxChemCompRelated extends DelegatingCategory { public PdbxChemCompRelated(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "comp_id": return getCompId(); case "related_comp_id": return getRelatedCompId(); case "relationship_type": return getRelationshipType(); case "details": return getDetails(); default: return new DelegatingColumn(column); } } /** * The chemical component for which this relationship applies. * @return StrColumn */ public StrColumn getCompId() { return delegate.getColumn("comp_id", DelegatingStrColumn::new); } /** * The related chemical component for which this chemical component is based. * @return StrColumn */ public StrColumn getRelatedCompId() { return delegate.getColumn("related_comp_id", DelegatingStrColumn::new); } /** * Describes the type of relationship * @return StrColumn */ public StrColumn getRelationshipType() { return delegate.getColumn("relationship_type", DelegatingStrColumn::new); } /** * Describes the type of relationship * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } }PdbxChemCompSubcomponentEntityList.java000066400000000000000000000034571476632315300353530ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mmpackage org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the pdbx_chem_comp_subcomponent_entity_list category * list the constituent chemical entities and entity features in this chemical component. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxChemCompSubcomponentEntityList extends DelegatingCategory { public PdbxChemCompSubcomponentEntityList(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "parent_comp_id": return getParentCompId(); case "type": return getType(); case "class": return getClazz(); default: return new DelegatingColumn(column); } } /** * Ordinal index for the entities listed in this category. * @return IntColumn */ public IntColumn getId() { return delegate.getColumn("id", DelegatingIntColumn::new); } /** * The parent component identifier corresponding to this entity. * @return StrColumn */ public StrColumn getParentCompId() { return delegate.getColumn("parent_comp_id", DelegatingStrColumn::new); } /** * Defines the type of the entity. * @return StrColumn */ public StrColumn getType() { return delegate.getColumn("type", DelegatingStrColumn::new); } /** * Defines the predominant linking type of the entity. * @return StrColumn */ public StrColumn getClazz() { return delegate.getColumn("class", DelegatingStrColumn::new); } }PdbxChemCompSubcomponentStructConn.java000066400000000000000000000070451476632315300353420ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mmpackage org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the pdbx_chem_comp_subcomponent_struct_conn * list the chemical interactions among the subcomponents in * the chemical component. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxChemCompSubcomponentStructConn extends DelegatingCategory { public PdbxChemCompSubcomponentStructConn(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "type": return getType(); case "entity_id_1": return getEntityId1(); case "entity_id_2": return getEntityId2(); case "atom_id_1": return getAtomId1(); case "atom_id_2": return getAtomId2(); case "comp_id_1": return getCompId1(); case "comp_id_2": return getCompId2(); case "seq_id_1": return getSeqId1(); case "seq_id_2": return getSeqId2(); default: return new DelegatingColumn(column); } } /** * Ordinal index for the interactions listed in this category. * @return IntColumn */ public IntColumn getId() { return delegate.getColumn("id", DelegatingIntColumn::new); } /** * The chemical or structural type of the interaction. * @return StrColumn */ public StrColumn getType() { return delegate.getColumn("type", DelegatingStrColumn::new); } /** * The entity identifier for the first atom in the interaction. * @return IntColumn */ public IntColumn getEntityId1() { return delegate.getColumn("entity_id_1", DelegatingIntColumn::new); } /** * The entity identifier for the second atom in the interaction. * @return IntColumn */ public IntColumn getEntityId2() { return delegate.getColumn("entity_id_2", DelegatingIntColumn::new); } /** * The atom identifier for the first atom in the interaction. * @return StrColumn */ public StrColumn getAtomId1() { return delegate.getColumn("atom_id_1", DelegatingStrColumn::new); } /** * The atom identifier for the second atom in the interaction. * @return StrColumn */ public StrColumn getAtomId2() { return delegate.getColumn("atom_id_2", DelegatingStrColumn::new); } /** * The component identifier for the first atom in the interaction. * @return StrColumn */ public StrColumn getCompId1() { return delegate.getColumn("comp_id_1", DelegatingStrColumn::new); } /** * The component identifier for the second atom in the interaction. * @return StrColumn */ public StrColumn getCompId2() { return delegate.getColumn("comp_id_2", DelegatingStrColumn::new); } /** * The positional index for the first atom in the interaction. * @return IntColumn */ public IntColumn getSeqId1() { return delegate.getColumn("seq_id_1", DelegatingIntColumn::new); } /** * The positional index for the first atom in the interaction. * @return IntColumn */ public IntColumn getSeqId2() { return delegate.getColumn("seq_id_2", DelegatingIntColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxChemCompSynonyms.java000066400000000000000000000036421476632315300325600ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * PDBX_CHEM_COMP_SYNONYMS holds chemical name and synonym correspondences. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxChemCompSynonyms extends DelegatingCategory { public PdbxChemCompSynonyms(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "ordinal": return getOrdinal(); case "name": return getName(); case "comp_id": return getCompId(); case "provenance": return getProvenance(); case "type": return getType(); default: return new DelegatingColumn(column); } } /** * An ordinal index for this category * @return IntColumn */ public IntColumn getOrdinal() { return delegate.getColumn("ordinal", DelegatingIntColumn::new); } /** * The synonym of this particular chemical component. * @return StrColumn */ public StrColumn getName() { return delegate.getColumn("name", DelegatingStrColumn::new); } /** * The chemical component for which this synonym applies. * @return StrColumn */ public StrColumn getCompId() { return delegate.getColumn("comp_id", DelegatingStrColumn::new); } /** * The provenance of this synonym. * @return StrColumn */ public StrColumn getProvenance() { return delegate.getColumn("provenance", DelegatingStrColumn::new); } /** * The type of this synonym. * @return StrColumn */ public StrColumn getType() { return delegate.getColumn("type", DelegatingStrColumn::new); } }PdbxChemCompUploadDepositorInfo.java000066400000000000000000000036701476632315300345740ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mmpackage org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_CHEM_COMP_UPLOAD_DEPOSITOR_INFO category record * details of the uploaded files related to depositor provided chemical assignments. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxChemCompUploadDepositorInfo extends DelegatingCategory { public PdbxChemCompUploadDepositorInfo(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "ordinal": return getOrdinal(); case "comp_id": return getCompId(); case "upload_file_type": return getUploadFileType(); case "upload_file_name": return getUploadFileName(); default: return new DelegatingColumn(column); } } /** * Ordinal index for this category. * @return IntColumn */ public IntColumn getOrdinal() { return delegate.getColumn("ordinal", DelegatingIntColumn::new); } /** * The chemical component identifier used by the depositor to represent this component. * @return StrColumn */ public StrColumn getCompId() { return delegate.getColumn("comp_id", DelegatingStrColumn::new); } /** * The type of the uploaded file containing information about this component. * @return StrColumn */ public StrColumn getUploadFileType() { return delegate.getColumn("upload_file_type", DelegatingStrColumn::new); } /** * The name of the uploaded file containing information about this component. * @return StrColumn */ public StrColumn getUploadFileName() { return delegate.getColumn("upload_file_name", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxColumninfo.java000066400000000000000000000057151476632315300314210ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxColumninfo extends DelegatingCategory { public PdbxColumninfo(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "columnname": return getColumnname(); case "tablename": return getTablename(); case "description": return getDescription(); case "example": return getExample(); case "type": return getType(); case "table_serial_no": return getTableSerialNo(); case "column_serial_no": return getColumnSerialNo(); case "WWW_Selection_Criteria": return getWWWSelectionCriteria(); case "WWW_Report_Criteria": return getWWWReportCriteria(); default: return new DelegatingColumn(column); } } /** * SQL column name. * @return StrColumn */ public StrColumn getColumnname() { return delegate.getColumn("columnname", DelegatingStrColumn::new); } /** * SQL table name. * @return StrColumn */ public StrColumn getTablename() { return delegate.getColumn("tablename", DelegatingStrColumn::new); } /** * SQL column description. * @return StrColumn */ public StrColumn getDescription() { return delegate.getColumn("description", DelegatingStrColumn::new); } /** * SQL column example. * @return StrColumn */ public StrColumn getExample() { return delegate.getColumn("example", DelegatingStrColumn::new); } /** * SQL column type. * @return IntColumn */ public IntColumn getType() { return delegate.getColumn("type", DelegatingIntColumn::new); } /** * SQL table serial number. * @return IntColumn */ public IntColumn getTableSerialNo() { return delegate.getColumn("table_serial_no", DelegatingIntColumn::new); } /** * SQL column serial number. * @return IntColumn */ public IntColumn getColumnSerialNo() { return delegate.getColumn("column_serial_no", DelegatingIntColumn::new); } /** * SQL column visibility in WWW selection querires. * @return IntColumn */ public IntColumn getWWWSelectionCriteria() { return delegate.getColumn("WWW_Selection_Criteria", DelegatingIntColumn::new); } /** * SQL column visibility in WWW reports queries. * @return IntColumn */ public IntColumn getWWWReportCriteria() { return delegate.getColumn("WWW_Report_Criteria", DelegatingIntColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxConnect.java000066400000000000000000000074221476632315300306760ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Local data items describing ligand and monomer * chemical features. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxConnect extends DelegatingCategory { public PdbxConnect(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "res_name": return getResName(); case "hetgroup_name": return getHetgroupName(); case "formul": return getFormul(); case "hetgroup_chemical_name": return getHetgroupChemicalName(); case "parent_residue": return getParentResidue(); case "formal_charge": return getFormalCharge(); case "class_1": return getClass1(); case "class_2": return getClass2(); case "type": return getType(); case "status": return getStatus(); case "date": return getDate(); case "modified_date": return getModifiedDate(); default: return new DelegatingColumn(column); } } /** * Unique (typically 3-letter code) identifier for chemical group. * @return StrColumn */ public StrColumn getResName() { return delegate.getColumn("res_name", DelegatingStrColumn::new); } /** * Place-holder for PDB record HET * @return StrColumn */ public StrColumn getHetgroupName() { return delegate.getColumn("hetgroup_name", DelegatingStrColumn::new); } /** * Place-holder for PDB record FORMUL * @return StrColumn */ public StrColumn getFormul() { return delegate.getColumn("formul", DelegatingStrColumn::new); } /** * Place-holder for PDB record HETNAM * @return StrColumn */ public StrColumn getHetgroupChemicalName() { return delegate.getColumn("hetgroup_chemical_name", DelegatingStrColumn::new); } /** * Parent residue * @return StrColumn */ public StrColumn getParentResidue() { return delegate.getColumn("parent_residue", DelegatingStrColumn::new); } /** * Formal charge if nonzero * @return IntColumn */ public IntColumn getFormalCharge() { return delegate.getColumn("formal_charge", DelegatingIntColumn::new); } /** * Internal classification type 1. * @return StrColumn */ public StrColumn getClass1() { return delegate.getColumn("class_1", DelegatingStrColumn::new); } /** * Internal classification type 2. * @return StrColumn */ public StrColumn getClass2() { return delegate.getColumn("class_2", DelegatingStrColumn::new); } /** * Approximately corresponds to _chem_comp.type * @return StrColumn */ public StrColumn getType() { return delegate.getColumn("type", DelegatingStrColumn::new); } /** * Release status associated with this component. * @return StrColumn */ public StrColumn getStatus() { return delegate.getColumn("status", DelegatingStrColumn::new); } /** * Date added. * @return StrColumn */ public StrColumn getDate() { return delegate.getColumn("date", DelegatingStrColumn::new); } /** * Date of last modification. * @return StrColumn */ public StrColumn getModifiedDate() { return delegate.getColumn("modified_date", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxConnectAtom.java000066400000000000000000000047131476632315300315170ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Local data items describing ligand and monomer * atom names and connectivity. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxConnectAtom extends DelegatingCategory { public PdbxConnectAtom(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "res_name": return getResName(); case "atom_name": return getAtomName(); case "connect_to": return getConnectTo(); case "type_symbol": return getTypeSymbol(); case "charge": return getCharge(); case "bond_type": return getBondType(); case "align_pos": return getAlignPos(); default: return new DelegatingColumn(column); } } /** * Unique (typically 3-letter code) identifier for chemical group. * @return StrColumn */ public StrColumn getResName() { return delegate.getColumn("res_name", DelegatingStrColumn::new); } /** * Uniquely identifies the atom within the component. * @return StrColumn */ public StrColumn getAtomName() { return delegate.getColumn("atom_name", DelegatingStrColumn::new); } /** * Identifies a connected atom within the component. * @return StrColumn */ public StrColumn getConnectTo() { return delegate.getColumn("connect_to", DelegatingStrColumn::new); } /** * Element symbol * @return StrColumn */ public StrColumn getTypeSymbol() { return delegate.getColumn("type_symbol", DelegatingStrColumn::new); } /** * Charge * @return IntColumn */ public IntColumn getCharge() { return delegate.getColumn("charge", DelegatingIntColumn::new); } /** * Bond type. * @return StrColumn */ public StrColumn getBondType() { return delegate.getColumn("bond_type", DelegatingStrColumn::new); } /** * Starting column of atom name in PDB atom field. * @return IntColumn */ public IntColumn getAlignPos() { return delegate.getColumn("align_pos", DelegatingIntColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxConnectModification.java000066400000000000000000000022461476632315300332230ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Local data items describing ligand and monomer * modifications. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxConnectModification extends DelegatingCategory { public PdbxConnectModification(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "res_name": return getResName(); case "modification": return getModification(); default: return new DelegatingColumn(column); } } /** * Unique (typically 3-letter code) identifier for chemical group. * @return StrColumn */ public StrColumn getResName() { return delegate.getColumn("res_name", DelegatingStrColumn::new); } /** * Type of modification * @return StrColumn */ public StrColumn getModification() { return delegate.getColumn("modification", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxConnectType.java000066400000000000000000000027041476632315300315360ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Local data items describing ligand and monomer * type information. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxConnectType extends DelegatingCategory { public PdbxConnectType(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "res_name": return getResName(); case "ndbTokenType": return getNdbTokenType(); case "modified": return getModified(); default: return new DelegatingColumn(column); } } /** * Unique (typically 3-letter code) identifier for chemical group. * @return StrColumn */ public StrColumn getResName() { return delegate.getColumn("res_name", DelegatingStrColumn::new); } /** * Internal chemical type identifier used by NDB. * @return StrColumn */ public StrColumn getNdbTokenType() { return delegate.getColumn("ndbTokenType", DelegatingStrColumn::new); } /** * Indicates a modified chemical component. * @return StrColumn */ public StrColumn getModified() { return delegate.getColumn("modified", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxConstruct.java000066400000000000000000000142401476632315300312650ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_CONSTRUCT category specify a sequence of * nucleic acids or amino acids. It is a catch-all that may be used to * provide details of sequences known to be relevant to the project as well * as primers, plasmids, proteins and such like that are either used or * produced during the protein production process. Molecules described * here are not necessarily complete, so for instance it would be * possible to include either a complete plasmid or just its insert. * This category may be considered as an abbreviated form of _entity where * the molecules described are not required to appear in the final co-ordinates. * * Note that the details provided here all pertain to a single entry as defined * at deposition. It is anticipated that _pdbx_construct.id would also be * composed of a sequence that is unique within a given site prefixed by a code * that identifies that site and would, therefore, be GLOBALLY unique. Thus * this category could also be used locally to store details about the different * constructs used during protein production without reference to the entry_id * (which only becomes a meaningful concept during deposition). */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxConstruct extends DelegatingCategory { public PdbxConstruct(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "entry_id": return getEntryId(); case "id": return getId(); case "name": return getName(); case "organisation": return getOrganisation(); case "entity_id": return getEntityId(); case "robot_id": return getRobotId(); case "date": return getDate(); case "details": return getDetails(); case "class": return getClazz(); case "type": return getType(); case "seq": return getSeq(); default: return new DelegatingColumn(column); } } /** * The value of _pdbx_construct.entry_id uniquely identifies * a sample consisting of one or more proteins whose structure is * to be determined. This is a pointer to _entry.id. This item may * be a site dependent bar code. * @return StrColumn */ public StrColumn getEntryId() { return delegate.getColumn("entry_id", DelegatingStrColumn::new); } /** * The value of _pdbx_construct.id must uniquely identify a record * in the PDBX_CONSTRUCT list and should be arranged so that it is * composed of a site-speicific prefix combined with a value that is * unique within a given site.Note that this item need not be a * number; it can be any unique identifier. * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * _pdbx_construct.name provides a placeholder for the local name * of the construct, for example the plasmid name if this category * is used to list plasmids. * @return StrColumn */ public StrColumn getName() { return delegate.getColumn("name", DelegatingStrColumn::new); } /** * _pdbx_construct.organisation describes the organisation in which * the _pdbx_construct.id is unique. This will normally be the lab * in which the constrcut originated. It is envisaged that this item * will permit a globally unique identifier to be constructed in cases * where this is not possible from the _pdbx_construct.id alone. * @return StrColumn */ public StrColumn getOrganisation() { return delegate.getColumn("organisation", DelegatingStrColumn::new); } /** * In cases where the construct IS found in the co-ordinates then this * item provides a pointer to _entity.id in the ENTITY category for * the corresponding molecule. * @return StrColumn */ public StrColumn getEntityId() { return delegate.getColumn("entity_id", DelegatingStrColumn::new); } /** * In cases where the sequence has been determined by a robot this * data item provides a pointer to pdbx_robot_system.id in the * PDBX_ROBOT_SYSTEM category for the robot responsible * @return StrColumn */ public StrColumn getRobotId() { return delegate.getColumn("robot_id", DelegatingStrColumn::new); } /** * The date that the sequence was determined. * @return StrColumn */ public StrColumn getDate() { return delegate.getColumn("date", DelegatingStrColumn::new); } /** * Additional details about the construct that cannot be * represented in the category _pdbx_construct_feature. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } /** * The primary function of the construct. This should be considered * as a guideline only. * @return StrColumn */ public StrColumn getClazz() { return delegate.getColumn("class", DelegatingStrColumn::new); } /** * The type of nucleic acid sequence in the construct. Note that * to find all the DNA molecules it is necessary to search for * DNA + cDNA and for RNA, RNA + mRNA + tRNA. * @return StrColumn */ public StrColumn getType() { return delegate.getColumn("type", DelegatingStrColumn::new); } /** * sequence expressed as string of one-letter base codes or one * letter amino acid codes. Unusual residues may be represented * either using the appropriate one letter code wild cards or * by the three letter code in parentheses. * @return StrColumn */ public StrColumn getSeq() { return delegate.getColumn("seq", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxConstructFeature.java000066400000000000000000000060741476632315300326070ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_CONSTRUCT_FEATURE category may be used to * specify various properties of a nucleic acid sequence used during * protein production. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxConstructFeature extends DelegatingCategory { public PdbxConstructFeature(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "construct_id": return getConstructId(); case "entry_id": return getEntryId(); case "start_seq": return getStartSeq(); case "end_seq": return getEndSeq(); case "type": return getType(); case "details": return getDetails(); default: return new DelegatingColumn(column); } } /** * The value of _pdbx_construct_feature.id must uniquely * identify a record in the PDBX_CONSTRUCT_FEATURE list. * Note that this item need not be a number; it can be any unique * identifier. * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * The value of _pdbx_construct_feature.construct_id uniquely * identifies the construct with which the feature is * associated. This is a pointer to _pdbx_construct.id * This item may be a site dependent bar code. * @return StrColumn */ public StrColumn getConstructId() { return delegate.getColumn("construct_id", DelegatingStrColumn::new); } /** * The value of _pdbx_construct_feature.entry_id uniquely identifies * a sample consisting of one or more proteins whose structure is * to be determined. This is a pointer to _entry.id. This item may * be a site dependent bar code. * @return StrColumn */ public StrColumn getEntryId() { return delegate.getColumn("entry_id", DelegatingStrColumn::new); } /** * The sequence position at which the feature begins * @return IntColumn */ public IntColumn getStartSeq() { return delegate.getColumn("start_seq", DelegatingIntColumn::new); } /** * The sequence position at which the feature ends * @return IntColumn */ public IntColumn getEndSeq() { return delegate.getColumn("end_seq", DelegatingIntColumn::new); } /** * The type of the feature * @return StrColumn */ public StrColumn getType() { return delegate.getColumn("type", DelegatingStrColumn::new); } /** * Details that describe the feature * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxContactAuthor.java000066400000000000000000000176141476632315300320670ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_CONTACT_AUTHOR category record details * about the name and address of the author to be contacted * concerning the contents of this data block. This category atomizes * information to a greater degree than the standard AUDIT_CONTACT_AUTHOR * category. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxContactAuthor extends DelegatingCategory { public PdbxContactAuthor(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "address_1": return getAddress1(); case "address_2": return getAddress2(); case "address_3": return getAddress3(); case "legacy_address": return getLegacyAddress(); case "city": return getCity(); case "state_province": return getStateProvince(); case "postal_code": return getPostalCode(); case "email": return getEmail(); case "fax": return getFax(); case "name_first": return getNameFirst(); case "name_last": return getNameLast(); case "name_mi": return getNameMi(); case "name_salutation": return getNameSalutation(); case "country": return getCountry(); case "continent": return getContinent(); case "phone": return getPhone(); case "role": return getRole(); case "organization_type": return getOrganizationType(); case "identifier_ORCID": return getIdentifierORCID(); default: return new DelegatingColumn(column); } } /** * A unique integer identifier for this author * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * The mailing address of the author of the data block to whom * correspondence should be addressed, line 1 of 3. * @return StrColumn */ public StrColumn getAddress1() { return delegate.getColumn("address_1", DelegatingStrColumn::new); } /** * The mailing address of the author of the data block to whom * correspondence should be addressed, line 2 of 3. * @return StrColumn */ public StrColumn getAddress2() { return delegate.getColumn("address_2", DelegatingStrColumn::new); } /** * The mailing address of the author of the data block to whom * correspondence should be addressed, line 3 of 3. * @return StrColumn */ public StrColumn getAddress3() { return delegate.getColumn("address_3", DelegatingStrColumn::new); } /** * The mailing address of the author of the data block to whom * correspondence should be addressed transfered from * _audit_contact_author.address * @return StrColumn */ public StrColumn getLegacyAddress() { return delegate.getColumn("legacy_address", DelegatingStrColumn::new); } /** * The mailing address of the author of the data block to whom * correspondence should be addressed, city. * @return StrColumn */ public StrColumn getCity() { return delegate.getColumn("city", DelegatingStrColumn::new); } /** * The mailing address of the author of the data block to whom * correspondence should be addressed, state or province. * @return StrColumn */ public StrColumn getStateProvince() { return delegate.getColumn("state_province", DelegatingStrColumn::new); } /** * The mailing address of the author of the data block to whom * correspondence should be addressed, zip code. * @return StrColumn */ public StrColumn getPostalCode() { return delegate.getColumn("postal_code", DelegatingStrColumn::new); } /** * The electronic mail address of the author of the data block to * whom correspondence should be addressed, in a form recognisable * to international networks. * @return StrColumn */ public StrColumn getEmail() { return delegate.getColumn("email", DelegatingStrColumn::new); } /** * The facsimile telephone number of the author of the data * block to whom correspondence should be addressed. * * The recommended style includes the international dialing * prefix, the area code in parentheses, followed by the * local number with no spaces. * @return StrColumn */ public StrColumn getFax() { return delegate.getColumn("fax", DelegatingStrColumn::new); } /** * The first name of the author of the data block to whom correspondence * should be addressed. * @return StrColumn */ public StrColumn getNameFirst() { return delegate.getColumn("name_first", DelegatingStrColumn::new); } /** * The last name of the author of the data block to whom correspondence * should be addressed. * @return StrColumn */ public StrColumn getNameLast() { return delegate.getColumn("name_last", DelegatingStrColumn::new); } /** * The middle initial(s) of the author of the data block to whom correspondence * should be addressed. * @return StrColumn */ public StrColumn getNameMi() { return delegate.getColumn("name_mi", DelegatingStrColumn::new); } /** * The salutation of the author of the data block to whom correspondence * should be addressed. * @return StrColumn */ public StrColumn getNameSalutation() { return delegate.getColumn("name_salutation", DelegatingStrColumn::new); } /** * The country/region of the author of the data block to whom * correspondence should be addressed. * @return StrColumn */ public StrColumn getCountry() { return delegate.getColumn("country", DelegatingStrColumn::new); } /** * The continent of the author of the data block to whom * correspondence should be addressed. * @return StrColumn */ public StrColumn getContinent() { return delegate.getColumn("continent", DelegatingStrColumn::new); } /** * The telephone number of the author of the data block to whom * correspondence should be addressed. * * The recommended style includes the international dialing * prefix, the area code in parentheses, followed by the * local number and any extension number prefixed by 'x', * with no spaces. The earlier convention of including * the international dialing prefixes in parentheses is no longer * recommended. * @return StrColumn */ public StrColumn getPhone() { return delegate.getColumn("phone", DelegatingStrColumn::new); } /** * The role of this author in the project depositing this data. * @return StrColumn */ public StrColumn getRole() { return delegate.getColumn("role", DelegatingStrColumn::new); } /** * The organization type to which this author is affiliated. * @return StrColumn */ public StrColumn getOrganizationType() { return delegate.getColumn("organization_type", DelegatingStrColumn::new); } /** * The Open Researcher and Contributor ID (ORCID). * @return StrColumn */ public StrColumn getIdentifierORCID() { return delegate.getColumn("identifier_ORCID", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxCoord.java000066400000000000000000000042651476632315300303550ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Gives information about what kind of coordinates are available. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxCoord extends DelegatingCategory { public PdbxCoord(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "entry_id": return getEntryId(); case "chain_atoms_Y_P": return getChainAtomsYP(); case "hydrogen_atoms_Y_N": return getHydrogenAtomsYN(); case "solvent_atoms_Y_N": return getSolventAtomsYN(); case "structure_factors_Y_N": return getStructureFactorsYN(); default: return new DelegatingColumn(column); } } /** * The entry identifier. * @return StrColumn */ public StrColumn getEntryId() { return delegate.getColumn("entry_id", DelegatingStrColumn::new); } /** * Gives information if the coordinates for the main chain atoms * are available. * @return StrColumn */ public StrColumn getChainAtomsYP() { return delegate.getColumn("chain_atoms_Y_P", DelegatingStrColumn::new); } /** * Gives information if the coordinates for hydrogen atoms * are available. * @return StrColumn */ public StrColumn getHydrogenAtomsYN() { return delegate.getColumn("hydrogen_atoms_Y_N", DelegatingStrColumn::new); } /** * Gives information if the coordinates for solvent atoms * are available. * @return StrColumn */ public StrColumn getSolventAtomsYN() { return delegate.getColumn("solvent_atoms_Y_N", DelegatingStrColumn::new); } /** * Gives information if the structure factors for this entry * are available. * @return StrColumn */ public StrColumn getStructureFactorsYN() { return delegate.getColumn("structure_factors_Y_N", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxCoordinateModel.java000066400000000000000000000021711476632315300323510ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * The details of the composition of the coordinate model. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxCoordinateModel extends DelegatingCategory { public PdbxCoordinateModel(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "asym_id": return getAsymId(); case "type": return getType(); default: return new DelegatingColumn(column); } } /** * A reference to _struct_asym.id. * @return StrColumn */ public StrColumn getAsymId() { return delegate.getColumn("asym_id", DelegatingStrColumn::new); } /** * A classification of the composition of the coordinate model. * @return StrColumn */ public StrColumn getType() { return delegate.getColumn("type", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxCrystalAlignment.java000066400000000000000000000212131476632315300325570ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data in the PDBX_CRYSTAL_ALIGNMENT are produced by log files from * programs during indexing */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxCrystalAlignment extends DelegatingCategory { public PdbxCrystalAlignment(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "crystal_id": return getCrystalId(); case "oscillation_range": return getOscillationRange(); case "oscillation_start": return getOscillationStart(); case "oscillation_end": return getOscillationEnd(); case "xbeam": return getXbeam(); case "xbeam_esd": return getXbeamEsd(); case "ybeam": return getYbeam(); case "ybeam_esd": return getYbeamEsd(); case "crysx_spindle": return getCrysxSpindle(); case "crysx_spindle_esd": return getCrysxSpindleEsd(); case "crysy_vertical": return getCrysyVertical(); case "crysy_vertical_esd": return getCrysyVerticalEsd(); case "crysz_beam": return getCryszBeam(); case "crysz_beam_esd": return getCryszBeamEsd(); case "crystal_to_detector_distance": return getCrystalToDetectorDistance(); case "crystal_to_detector_distance_esd": return getCrystalToDetectorDistanceEsd(); case "crossfire_x": return getCrossfireX(); case "crossfire_x_esd": return getCrossfireXEsd(); case "crossfire_y": return getCrossfireY(); case "crossfire_y_esd": return getCrossfireYEsd(); case "crossfire_xy": return getCrossfireXy(); case "crossfire_xy_esd": return getCrossfireXyEsd(); case "overall_beam_divergence": return getOverallBeamDivergence(); case "overall_beam_divergence_esd": return getOverallBeamDivergenceEsd(); default: return new DelegatingColumn(column); } } /** * The identifer of the crystal. * @return StrColumn */ public StrColumn getCrystalId() { return delegate.getColumn("crystal_id", DelegatingStrColumn::new); } /** * The actual oscillation angle (normally <1.0 degree). * @return FloatColumn */ public FloatColumn getOscillationRange() { return delegate.getColumn("oscillation_range", DelegatingFloatColumn::new); } /** * Starting oscillation angle (in degrees) . * @return FloatColumn */ public FloatColumn getOscillationStart() { return delegate.getColumn("oscillation_start", DelegatingFloatColumn::new); } /** * Ending oscillation angle (in degrees) (default end = start + range). * @return FloatColumn */ public FloatColumn getOscillationEnd() { return delegate.getColumn("oscillation_end", DelegatingFloatColumn::new); } /** * Distance (mm) from the edge of data to beam spot (in X direction). * @return FloatColumn */ public FloatColumn getXbeam() { return delegate.getColumn("xbeam", DelegatingFloatColumn::new); } /** * The estimated deviation of xbeam (mm). * @return FloatColumn */ public FloatColumn getXbeamEsd() { return delegate.getColumn("xbeam_esd", DelegatingFloatColumn::new); } /** * Distance from (mm) the edge of data to beam spot (in Y direction). * @return FloatColumn */ public FloatColumn getYbeam() { return delegate.getColumn("ybeam", DelegatingFloatColumn::new); } /** * The estimated deviation of ybeam (mm). * @return FloatColumn */ public FloatColumn getYbeamEsd() { return delegate.getColumn("ybeam_esd", DelegatingFloatColumn::new); } /** * Crystal mis-orientation angle (in degree) on x axis (spindle). * @return FloatColumn */ public FloatColumn getCrysxSpindle() { return delegate.getColumn("crysx_spindle", DelegatingFloatColumn::new); } /** * The estimated deviation of orientation angle (in degree) on x axis. * @return FloatColumn */ public FloatColumn getCrysxSpindleEsd() { return delegate.getColumn("crysx_spindle_esd", DelegatingFloatColumn::new); } /** * Crystal mis-orientation angle (in degree) on y axis (vertical). * @return FloatColumn */ public FloatColumn getCrysyVertical() { return delegate.getColumn("crysy_vertical", DelegatingFloatColumn::new); } /** * The estimated deviation of orientation angle (in degree) on y axis. * @return FloatColumn */ public FloatColumn getCrysyVerticalEsd() { return delegate.getColumn("crysy_vertical_esd", DelegatingFloatColumn::new); } /** * Crystal mis-orientation angle (in degree) on z axis (in beam). * @return FloatColumn */ public FloatColumn getCryszBeam() { return delegate.getColumn("crysz_beam", DelegatingFloatColumn::new); } /** * The estimated deviation of orientation angle (in degree) on yzaxis. * @return FloatColumn */ public FloatColumn getCryszBeamEsd() { return delegate.getColumn("crysz_beam_esd", DelegatingFloatColumn::new); } /** * Distance (mm) from crystal to detector. * @return FloatColumn */ public FloatColumn getCrystalToDetectorDistance() { return delegate.getColumn("crystal_to_detector_distance", DelegatingFloatColumn::new); } /** * The estimated deviation of distance (mm) from crystal to detector. * @return FloatColumn */ public FloatColumn getCrystalToDetectorDistanceEsd() { return delegate.getColumn("crystal_to_detector_distance_esd", DelegatingFloatColumn::new); } /** * Angular spread (in degrees) of incident X-ray along the * horizontal (x) direction. Default is 0. * @return FloatColumn */ public FloatColumn getCrossfireX() { return delegate.getColumn("crossfire_x", DelegatingFloatColumn::new); } /** * The estimated deviation of angular spread (in degrees) of * incident X-ray along the horizontal (x) direction. * @return FloatColumn */ public FloatColumn getCrossfireXEsd() { return delegate.getColumn("crossfire_x_esd", DelegatingFloatColumn::new); } /** * Angular spread (in degrees) of incident X-ray along the * vertical (y) direction. Default is 0. * @return FloatColumn */ public FloatColumn getCrossfireY() { return delegate.getColumn("crossfire_y", DelegatingFloatColumn::new); } /** * The estimated deviation of angular spread (in degrees) of * incident X-ray along the vertical (y) direction. * @return FloatColumn */ public FloatColumn getCrossfireYEsd() { return delegate.getColumn("crossfire_y_esd", DelegatingFloatColumn::new); } /** * Correlated xy component of the beam spread. This tends to be * zero within error (in degrees^2). * @return FloatColumn */ public FloatColumn getCrossfireXy() { return delegate.getColumn("crossfire_xy", DelegatingFloatColumn::new); } /** * The estimated deviation of correlated xy component of the beam * spread (in degrees^2). * @return FloatColumn */ public FloatColumn getCrossfireXyEsd() { return delegate.getColumn("crossfire_xy_esd", DelegatingFloatColumn::new); } /** * Isotropic distribution of photon angles from the source impacting on the * crystal in degrees. Note this is typically a derived quantity, inferred * from measuring the radial profile of the measured reflections, and it may * be convolved with effects from the bandpass. * @return FloatColumn */ public FloatColumn getOverallBeamDivergence() { return delegate.getColumn("overall_beam_divergence", DelegatingFloatColumn::new); } /** * The uncertainty in the beam divergence estimate. * @return FloatColumn */ public FloatColumn getOverallBeamDivergenceEsd() { return delegate.getColumn("overall_beam_divergence_esd", DelegatingFloatColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxDataProcessingCell.java000066400000000000000000000120271476632315300330100ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Crystallographic cell specifications used in data processing. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxDataProcessingCell extends DelegatingCategory { public PdbxDataProcessingCell(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "entry_id": return getEntryId(); case "a": return getA(); case "a_tolerance": return getATolerance(); case "b": return getB(); case "b_tolerance": return getBTolerance(); case "c": return getC(); case "c_tolerance": return getCTolerance(); case "alpha": return getAlpha(); case "alpha_tolerance": return getAlphaTolerance(); case "beta": return getBeta(); case "beta_tolerance": return getBetaTolerance(); case "gamma": return getGamma(); case "gamma_tolerance": return getGammaTolerance(); case "volume": return getVolume(); case "mosaicity": return getMosaicity(); case "resolution_range": return getResolutionRange(); case "space_group": return getSpaceGroup(); default: return new DelegatingColumn(column); } } /** * The value of _pdbx_data_processing_cell.entry_id identifies the data block. * @return StrColumn */ public StrColumn getEntryId() { return delegate.getColumn("entry_id", DelegatingStrColumn::new); } /** * Unit cell length A * @return FloatColumn */ public FloatColumn getA() { return delegate.getColumn("a", DelegatingFloatColumn::new); } /** * Tolerance in unit cell length A * @return FloatColumn */ public FloatColumn getATolerance() { return delegate.getColumn("a_tolerance", DelegatingFloatColumn::new); } /** * Unit cell length B * @return FloatColumn */ public FloatColumn getB() { return delegate.getColumn("b", DelegatingFloatColumn::new); } /** * Tolerance in unit cell length B * @return FloatColumn */ public FloatColumn getBTolerance() { return delegate.getColumn("b_tolerance", DelegatingFloatColumn::new); } /** * Unit cell length C * @return FloatColumn */ public FloatColumn getC() { return delegate.getColumn("c", DelegatingFloatColumn::new); } /** * Tolerance in unit cell length C * @return FloatColumn */ public FloatColumn getCTolerance() { return delegate.getColumn("c_tolerance", DelegatingFloatColumn::new); } /** * Unit cell angle alpha. * @return FloatColumn */ public FloatColumn getAlpha() { return delegate.getColumn("alpha", DelegatingFloatColumn::new); } /** * Tolerance in unit cell angle alpha. * @return FloatColumn */ public FloatColumn getAlphaTolerance() { return delegate.getColumn("alpha_tolerance", DelegatingFloatColumn::new); } /** * Unit cell angle beta. * @return FloatColumn */ public FloatColumn getBeta() { return delegate.getColumn("beta", DelegatingFloatColumn::new); } /** * Tolerance in unit cell angle beta. * @return FloatColumn */ public FloatColumn getBetaTolerance() { return delegate.getColumn("beta_tolerance", DelegatingFloatColumn::new); } /** * Unit cell angle gamma. * @return FloatColumn */ public FloatColumn getGamma() { return delegate.getColumn("gamma", DelegatingFloatColumn::new); } /** * Tolerance in unit cell angle gamma. * @return FloatColumn */ public FloatColumn getGammaTolerance() { return delegate.getColumn("gamma_tolerance", DelegatingFloatColumn::new); } /** * Unit cell volume. * @return FloatColumn */ public FloatColumn getVolume() { return delegate.getColumn("volume", DelegatingFloatColumn::new); } /** * Unit cell mosaicity. * @return FloatColumn */ public FloatColumn getMosaicity() { return delegate.getColumn("mosaicity", DelegatingFloatColumn::new); } /** * Resolution range. * @return StrColumn */ public StrColumn getResolutionRange() { return delegate.getColumn("resolution_range", DelegatingStrColumn::new); } /** * Space group name. * @return StrColumn */ public StrColumn getSpaceGroup() { return delegate.getColumn("space_group", DelegatingStrColumn::new); } }PdbxDataProcessingDetector.java000066400000000000000000000137351476632315300336320ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mmpackage org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Details of the detector used at data collection site. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxDataProcessingDetector extends DelegatingCategory { public PdbxDataProcessingDetector(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "entry_id": return getEntryId(); case "name": return getName(); case "wavelength": return getWavelength(); case "polarization": return getPolarization(); case "beam_position_x": return getBeamPositionX(); case "beam_position_y": return getBeamPositionY(); case "cassette_rot_x": return getCassetteRotX(); case "cassette_rot_y": return getCassetteRotY(); case "cassette_rot_z": return getCassetteRotZ(); case "scale_y": return getScaleY(); case "skew": return getSkew(); case "crossfire_x": return getCrossfireX(); case "crossfire_y": return getCrossfireY(); case "crossfire_xy": return getCrossfireXy(); case "date": return getDate(); case "experimentor": return getExperimentor(); case "crystal_data_id": return getCrystalDataId(); case "processing_path": return getProcessingPath(); case "processing_files": return getProcessingFiles(); default: return new DelegatingColumn(column); } } /** * The value of _pdbx_data_processing_detector.entry_id identifies the data block. * @return StrColumn */ public StrColumn getEntryId() { return delegate.getColumn("entry_id", DelegatingStrColumn::new); } /** * The name and type of detector. * @return StrColumn */ public StrColumn getName() { return delegate.getColumn("name", DelegatingStrColumn::new); } /** * The wavelength of data collection. * @return FloatColumn */ public FloatColumn getWavelength() { return delegate.getColumn("wavelength", DelegatingFloatColumn::new); } /** * The polarization measured in data collection. * @return FloatColumn */ public FloatColumn getPolarization() { return delegate.getColumn("polarization", DelegatingFloatColumn::new); } /** * The sample position in the beam in the X direction. * @return FloatColumn */ public FloatColumn getBeamPositionX() { return delegate.getColumn("beam_position_x", DelegatingFloatColumn::new); } /** * The sample position in the beam in the Y direction. * @return FloatColumn */ public FloatColumn getBeamPositionY() { return delegate.getColumn("beam_position_y", DelegatingFloatColumn::new); } /** * The cassette rotation about the X axis. * @return FloatColumn */ public FloatColumn getCassetteRotX() { return delegate.getColumn("cassette_rot_x", DelegatingFloatColumn::new); } /** * The cassette rotation about the Y axis. * @return FloatColumn */ public FloatColumn getCassetteRotY() { return delegate.getColumn("cassette_rot_y", DelegatingFloatColumn::new); } /** * The cassette rotation about the Z axis. * @return FloatColumn */ public FloatColumn getCassetteRotZ() { return delegate.getColumn("cassette_rot_z", DelegatingFloatColumn::new); } /** * The value applied to the Y direction. * @return FloatColumn */ public FloatColumn getScaleY() { return delegate.getColumn("scale_y", DelegatingFloatColumn::new); } /** * The skew value. * @return FloatColumn */ public FloatColumn getSkew() { return delegate.getColumn("skew", DelegatingFloatColumn::new); } /** * The detector crossfire value in the X direction. * @return FloatColumn */ public FloatColumn getCrossfireX() { return delegate.getColumn("crossfire_x", DelegatingFloatColumn::new); } /** * The detector crossfire value in the Y direction. * @return FloatColumn */ public FloatColumn getCrossfireY() { return delegate.getColumn("crossfire_y", DelegatingFloatColumn::new); } /** * The detector coupled crossfire value for XY. * @return FloatColumn */ public FloatColumn getCrossfireXy() { return delegate.getColumn("crossfire_xy", DelegatingFloatColumn::new); } /** * Data collection date. * @return StrColumn */ public StrColumn getDate() { return delegate.getColumn("date", DelegatingStrColumn::new); } /** * Name of experimentor. * @return StrColumn */ public StrColumn getExperimentor() { return delegate.getColumn("experimentor", DelegatingStrColumn::new); } /** * Identifier for crystal on which data was collected. * @return StrColumn */ public StrColumn getCrystalDataId() { return delegate.getColumn("crystal_data_id", DelegatingStrColumn::new); } /** * File system path to processing data files. * @return StrColumn */ public StrColumn getProcessingPath() { return delegate.getColumn("processing_path", DelegatingStrColumn::new); } /** * File system names for the data processing files. * @return StrColumn */ public StrColumn getProcessingFiles() { return delegate.getColumn("processing_files", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxDataProcessingReflns.java000066400000000000000000000047601476632315300333670ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Details of reflections used in data processing. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxDataProcessingReflns extends DelegatingCategory { public PdbxDataProcessingReflns(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "entry_id": return getEntryId(); case "number_all": return getNumberAll(); case "number_marked_reject": return getNumberMarkedReject(); case "percent_marked_reject": return getPercentMarkedReject(); case "percent_rejected": return getPercentRejected(); case "R_factor_all_linear": return getRFactorAllLinear(); default: return new DelegatingColumn(column); } } /** * The value of _pdbx_data_processing_reflns.entry_id identifies the data block. * @return StrColumn */ public StrColumn getEntryId() { return delegate.getColumn("entry_id", DelegatingStrColumn::new); } /** * Total number of reflections used in data processing. * @return IntColumn */ public IntColumn getNumberAll() { return delegate.getColumn("number_all", DelegatingIntColumn::new); } /** * Total number of reflections marked for rejection in data processing. * @return IntColumn */ public IntColumn getNumberMarkedReject() { return delegate.getColumn("number_marked_reject", DelegatingIntColumn::new); } /** * Percent of reflections marked for rejection in data processing. * @return FloatColumn */ public FloatColumn getPercentMarkedReject() { return delegate.getColumn("percent_marked_reject", DelegatingFloatColumn::new); } /** * Percent of reflections rejected in data processing. * @return FloatColumn */ public FloatColumn getPercentRejected() { return delegate.getColumn("percent_rejected", DelegatingFloatColumn::new); } /** * Total linear R factor in data processing. * @return FloatColumn */ public FloatColumn getRFactorAllLinear() { return delegate.getColumn("R_factor_all_linear", DelegatingFloatColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxDataProcessingStatus.java000066400000000000000000000023161476632315300334140ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_DATA_PROCESSING_STATUS category record * data processing instructions for workflow processing tasks. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxDataProcessingStatus extends DelegatingCategory { public PdbxDataProcessingStatus(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "task_name": return getTaskName(); case "status": return getStatus(); default: return new DelegatingColumn(column); } } /** * A data processing workflow task name. * @return StrColumn */ public StrColumn getTaskName() { return delegate.getColumn("task_name", DelegatingStrColumn::new); } /** * A data processing workflow task status code. * @return StrColumn */ public StrColumn getStatus() { return delegate.getColumn("status", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxDataUsage.java000066400000000000000000000036701476632315300311440ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * The PDBX_DATA_USAGE category provides information on licensing * an disclaimers of the file it is in */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxDataUsage extends DelegatingCategory { public PdbxDataUsage(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "type": return getType(); case "details": return getDetails(); case "url": return getUrl(); case "name": return getName(); default: return new DelegatingColumn(column); } } /** * Uniquely identifies an data_usage * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * Describes the type of data_usage. * @return StrColumn */ public StrColumn getType() { return delegate.getColumn("type", DelegatingStrColumn::new); } /** * Provides the details of usage for a particular type. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } /** * Provides the an optional url for more details of the * particular type. * @return StrColumn */ public StrColumn getUrl() { return delegate.getColumn("url", DelegatingStrColumn::new); } /** * An optional well known name for the _pdbx_usage_data. * @return StrColumn */ public StrColumn getName() { return delegate.getColumn("name", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxDatabaseDoi.java000066400000000000000000000022201476632315300314340ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_DATABASE_DOI category record the * DOI of this entry. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxDatabaseDoi extends DelegatingCategory { public PdbxDatabaseDoi(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "db_name": return getDbName(); case "db_DOI": return getDbDOI(); default: return new DelegatingColumn(column); } } /** * An abbreviation that identifies the database. * @return StrColumn */ public StrColumn getDbName() { return delegate.getColumn("db_name", DelegatingStrColumn::new); } /** * The DOI for the entry in the associated database. * @return StrColumn */ public StrColumn getDbDOI() { return delegate.getColumn("db_DOI", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxDatabaseMessage.java000066400000000000000000000123771476632315300323230ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * The PDBX_DATABASE_MESSAGE category provides information about * correspondance related to a structure deposition. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxDatabaseMessage extends DelegatingCategory { public PdbxDatabaseMessage(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "entry_id": return getEntryId(); case "message_id": return getMessageId(); case "date": return getDate(); case "content_type": return getContentType(); case "message_type": return getMessageType(); case "sender": return getSender(); case "sender_address_fax": return getSenderAddressFax(); case "sender_address_phone": return getSenderAddressPhone(); case "sender_address_email": return getSenderAddressEmail(); case "sender_address_mail": return getSenderAddressMail(); case "receiver": return getReceiver(); case "receiver_address_fax": return getReceiverAddressFax(); case "receiver_address_phone": return getReceiverAddressPhone(); case "receiver_address_email": return getReceiverAddressEmail(); case "receiver_address_mail": return getReceiverAddressMail(); case "message": return getMessage(); default: return new DelegatingColumn(column); } } /** * The value of _pdbx_database_message.entry_id identifies the data block. * @return StrColumn */ public StrColumn getEntryId() { return delegate.getColumn("entry_id", DelegatingStrColumn::new); } /** * This is an unique and sequential identifier for a message. * @return StrColumn */ public StrColumn getMessageId() { return delegate.getColumn("message_id", DelegatingStrColumn::new); } /** * This is the date when a message was sent or received. * @return StrColumn */ public StrColumn getDate() { return delegate.getColumn("date", DelegatingStrColumn::new); } /** * This code defines the content of the message. * @return StrColumn */ public StrColumn getContentType() { return delegate.getColumn("content_type", DelegatingStrColumn::new); } /** * Defines how the message was sent or received. * @return StrColumn */ public StrColumn getMessageType() { return delegate.getColumn("message_type", DelegatingStrColumn::new); } /** * The name of the sender. * @return StrColumn */ public StrColumn getSender() { return delegate.getColumn("sender", DelegatingStrColumn::new); } /** * The FAX phone number of the sender. * @return StrColumn */ public StrColumn getSenderAddressFax() { return delegate.getColumn("sender_address_fax", DelegatingStrColumn::new); } /** * The phone number of the sender. * @return StrColumn */ public StrColumn getSenderAddressPhone() { return delegate.getColumn("sender_address_phone", DelegatingStrColumn::new); } /** * The email address of the sender. * @return StrColumn */ public StrColumn getSenderAddressEmail() { return delegate.getColumn("sender_address_email", DelegatingStrColumn::new); } /** * The postal address of the sender. * @return StrColumn */ public StrColumn getSenderAddressMail() { return delegate.getColumn("sender_address_mail", DelegatingStrColumn::new); } /** * The name of the receiver. * @return StrColumn */ public StrColumn getReceiver() { return delegate.getColumn("receiver", DelegatingStrColumn::new); } /** * The FAX phone number of the receiver. * @return StrColumn */ public StrColumn getReceiverAddressFax() { return delegate.getColumn("receiver_address_fax", DelegatingStrColumn::new); } /** * The phone number of the receiver. * @return StrColumn */ public StrColumn getReceiverAddressPhone() { return delegate.getColumn("receiver_address_phone", DelegatingStrColumn::new); } /** * The email address of the receiver. * @return StrColumn */ public StrColumn getReceiverAddressEmail() { return delegate.getColumn("receiver_address_email", DelegatingStrColumn::new); } /** * The postal address of the receiver. * @return StrColumn */ public StrColumn getReceiverAddressMail() { return delegate.getColumn("receiver_address_mail", DelegatingStrColumn::new); } /** * The text of the message. * @return StrColumn */ public StrColumn getMessage() { return delegate.getColumn("message", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxDatabasePDBMaster.java000066400000000000000000000103021476632315300325020ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * The PDBX_DATABASE_PDB_MASTER category provides placeholders * for the count of various PDB record types. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxDatabasePDBMaster extends DelegatingCategory { public PdbxDatabasePDBMaster(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "entry_id": return getEntryId(); case "num_remark": return getNumRemark(); case "num_ftnote": return getNumFtnote(); case "num_het": return getNumHet(); case "num_helix": return getNumHelix(); case "num_sheet": return getNumSheet(); case "num_turn": return getNumTurn(); case "num_site": return getNumSite(); case "num_trans": return getNumTrans(); case "num_coord": return getNumCoord(); case "num_ter": return getNumTer(); case "num_conect": return getNumConect(); case "num_seqres": return getNumSeqres(); default: return new DelegatingColumn(column); } } /** * A link to _ENTRY.id * @return StrColumn */ public StrColumn getEntryId() { return delegate.getColumn("entry_id", DelegatingStrColumn::new); } /** * The number of PDB records of a particular type. * @return IntColumn */ public IntColumn getNumRemark() { return delegate.getColumn("num_remark", DelegatingIntColumn::new); } /** * The number of PDB records of a particular type. * @return IntColumn */ public IntColumn getNumFtnote() { return delegate.getColumn("num_ftnote", DelegatingIntColumn::new); } /** * The number of PDB records of a particular type. * @return IntColumn */ public IntColumn getNumHet() { return delegate.getColumn("num_het", DelegatingIntColumn::new); } /** * The number of PDB records of a particular type. * @return IntColumn */ public IntColumn getNumHelix() { return delegate.getColumn("num_helix", DelegatingIntColumn::new); } /** * The number of PDB records of a particular type. * @return IntColumn */ public IntColumn getNumSheet() { return delegate.getColumn("num_sheet", DelegatingIntColumn::new); } /** * The number of PDB records of a particular type. * @return IntColumn */ public IntColumn getNumTurn() { return delegate.getColumn("num_turn", DelegatingIntColumn::new); } /** * The number of PDB records of a particular type. * @return IntColumn */ public IntColumn getNumSite() { return delegate.getColumn("num_site", DelegatingIntColumn::new); } /** * The number of PDB records of a particular type. * @return IntColumn */ public IntColumn getNumTrans() { return delegate.getColumn("num_trans", DelegatingIntColumn::new); } /** * The number of PDB records of a particular type. * @return IntColumn */ public IntColumn getNumCoord() { return delegate.getColumn("num_coord", DelegatingIntColumn::new); } /** * The number of PDB records of a particular type. * @return IntColumn */ public IntColumn getNumTer() { return delegate.getColumn("num_ter", DelegatingIntColumn::new); } /** * The number of PDB records of a particular type. * @return IntColumn */ public IntColumn getNumConect() { return delegate.getColumn("num_conect", DelegatingIntColumn::new); } /** * The number of PDB records of a particular type. * @return IntColumn */ public IntColumn getNumSeqres() { return delegate.getColumn("num_seqres", DelegatingIntColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxDatabasePDBObsSpr.java000066400000000000000000000040011476632315300324560ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * The PDBX_DATABASE_PDB_OBS_SPR category provides placeholders * for information on obsolete/superseded PDB entries */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxDatabasePDBObsSpr extends DelegatingCategory { public PdbxDatabasePDBObsSpr(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "date": return getDate(); case "pdb_id": return getPdbId(); case "replace_pdb_id": return getReplacePdbId(); case "details": return getDetails(); default: return new DelegatingColumn(column); } } /** * Identifier for the type of obsolete entry to be added to this entry. * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * The date of replacement. * @return StrColumn */ public StrColumn getDate() { return delegate.getColumn("date", DelegatingStrColumn::new); } /** * The new PDB identifier for the replaced entry. * @return StrColumn */ public StrColumn getPdbId() { return delegate.getColumn("pdb_id", DelegatingStrColumn::new); } /** * The PDB identifier for the replaced (OLD) entry/entries. * @return StrColumn */ public StrColumn getReplacePdbId() { return delegate.getColumn("replace_pdb_id", DelegatingStrColumn::new); } /** * Details related to the replaced or replacing entry. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxDatabasePdbOmit.java000066400000000000000000000023701476632315300322650ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_DATABASE_PDB_OMIT category record * list PDB record names that should be omitted in the PDB * format file. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxDatabasePdbOmit extends DelegatingCategory { public PdbxDatabasePdbOmit(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "entry_id": return getEntryId(); case "record_name": return getRecordName(); default: return new DelegatingColumn(column); } } /** * The value of _pdbx_database_pdb_omit.entry_id identifies the data block. * @return StrColumn */ public StrColumn getEntryId() { return delegate.getColumn("entry_id", DelegatingStrColumn::new); } /** * PDB record or REMARK name to be omitted. * @return StrColumn */ public StrColumn getRecordName() { return delegate.getColumn("record_name", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxDatabaseProc.java000066400000000000000000000040301476632315300316250ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Internal records to track the data processing cycle. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxDatabaseProc extends DelegatingCategory { public PdbxDatabaseProc(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "entry_id": return getEntryId(); case "cycle_id": return getCycleId(); case "date_begin_cycle": return getDateBeginCycle(); case "date_end_cycle": return getDateEndCycle(); case "details": return getDetails(); default: return new DelegatingColumn(column); } } /** * The value of _pdbx_database_proc.entry_id identifies the data block. * @return StrColumn */ public StrColumn getEntryId() { return delegate.getColumn("entry_id", DelegatingStrColumn::new); } /** * This is a number of the processing cycle. * @return StrColumn */ public StrColumn getCycleId() { return delegate.getColumn("cycle_id", DelegatingStrColumn::new); } /** * This is the date of the start of the processing cycle. * @return StrColumn */ public StrColumn getDateBeginCycle() { return delegate.getColumn("date_begin_cycle", DelegatingStrColumn::new); } /** * This is the date of the end of the processing cycle. * @return StrColumn */ public StrColumn getDateEndCycle() { return delegate.getColumn("date_end_cycle", DelegatingStrColumn::new); } /** * Special details about the current processing cycle. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxDatabaseRelated.java000066400000000000000000000033451476632315300323120ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in PDBX_DATABASE_RELATED contain references to entries * that are related to the this entry. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxDatabaseRelated extends DelegatingCategory { public PdbxDatabaseRelated(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "db_name": return getDbName(); case "details": return getDetails(); case "db_id": return getDbId(); case "content_type": return getContentType(); default: return new DelegatingColumn(column); } } /** * The name of the database containing the related entry. * @return StrColumn */ public StrColumn getDbName() { return delegate.getColumn("db_name", DelegatingStrColumn::new); } /** * A description of the related entry. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } /** * The identifying code in the related database. * @return StrColumn */ public StrColumn getDbId() { return delegate.getColumn("db_id", DelegatingStrColumn::new); } /** * The identifying content type of the related entry. * @return StrColumn */ public StrColumn getContentType() { return delegate.getColumn("content_type", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxDatabaseRemark.java000066400000000000000000000023371476632315300321530ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_DATABASE_REMARK category record keep additional * information about the entry. They are mostly used to create * 'non-standard' PDB REMARK annotations (6-99). */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxDatabaseRemark extends DelegatingCategory { public PdbxDatabaseRemark(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "text": return getText(); default: return new DelegatingColumn(column); } } /** * A unique identifier for the PDB remark record. * @return IntColumn */ public IntColumn getId() { return delegate.getColumn("id", DelegatingIntColumn::new); } /** * The full text of the PDB remark record. * @return StrColumn */ public StrColumn getText() { return delegate.getColumn("text", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxDatabaseStatus.java000066400000000000000000000650741476632315300322240ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * These are internal RCSB records to keep track of data processing * and status of the entry. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxDatabaseStatus extends DelegatingCategory { public PdbxDatabaseStatus(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "status_code": return getStatusCode(); case "author_release_status_code": return getAuthorReleaseStatusCode(); case "status_code_sf": return getStatusCodeSf(); case "status_code_mr": return getStatusCodeMr(); case "dep_release_code_coordinates": return getDepReleaseCodeCoordinates(); case "dep_release_code_sequence": return getDepReleaseCodeSequence(); case "dep_release_code_struct_fact": return getDepReleaseCodeStructFact(); case "dep_release_code_nmr_constraints": return getDepReleaseCodeNmrConstraints(); case "entry_id": return getEntryId(); case "recvd_deposit_form": return getRecvdDepositForm(); case "date_deposition_form": return getDateDepositionForm(); case "date_begin_deposition": return getDateBeginDeposition(); case "date_begin_processing": return getDateBeginProcessing(); case "date_end_processing": return getDateEndProcessing(); case "date_begin_release_preparation": return getDateBeginReleasePreparation(); case "date_author_release_request": return getDateAuthorReleaseRequest(); case "recvd_coordinates": return getRecvdCoordinates(); case "date_coordinates": return getDateCoordinates(); case "recvd_struct_fact": return getRecvdStructFact(); case "date_struct_fact": return getDateStructFact(); case "recvd_nmr_constraints": return getRecvdNmrConstraints(); case "date_nmr_constraints": return getDateNmrConstraints(); case "recvd_internal_approval": return getRecvdInternalApproval(); case "recvd_manuscript": return getRecvdManuscript(); case "date_manuscript": return getDateManuscript(); case "name_depositor": return getNameDepositor(); case "recvd_author_approval": return getRecvdAuthorApproval(); case "author_approval_type": return getAuthorApprovalType(); case "date_author_approval": return getDateAuthorApproval(); case "recvd_initial_deposition_date": return getRecvdInitialDepositionDate(); case "date_submitted": return getDateSubmitted(); case "rcsb_annotator": return getRcsbAnnotator(); case "date_of_sf_release": return getDateOfSfRelease(); case "date_of_mr_release": return getDateOfMrRelease(); case "date_of_PDB_release": return getDateOfPDBRelease(); case "date_hold_coordinates": return getDateHoldCoordinates(); case "date_hold_struct_fact": return getDateHoldStructFact(); case "date_hold_nmr_constraints": return getDateHoldNmrConstraints(); case "hold_for_publication": return getHoldForPublication(); case "SG_entry": return getSGEntry(); case "pdb_date_of_author_approval": return getPdbDateOfAuthorApproval(); case "deposit_site": return getDepositSite(); case "process_site": return getProcessSite(); case "dep_release_code_chemical_shifts": return getDepReleaseCodeChemicalShifts(); case "recvd_chemical_shifts": return getRecvdChemicalShifts(); case "date_chemical_shifts": return getDateChemicalShifts(); case "date_hold_chemical_shifts": return getDateHoldChemicalShifts(); case "status_code_cs": return getStatusCodeCs(); case "date_of_cs_release": return getDateOfCsRelease(); case "date_nmr_data": return getDateNmrData(); case "date_hold_nmr_data": return getDateHoldNmrData(); case "date_of_nmr_data_release": return getDateOfNmrDataRelease(); case "dep_release_code_nmr_data": return getDepReleaseCodeNmrData(); case "recvd_nmr_data": return getRecvdNmrData(); case "status_code_nmr_data": return getStatusCodeNmrData(); case "methods_development_category": return getMethodsDevelopmentCategory(); case "pdb_format_compatible": return getPdbFormatCompatible(); case "post_rel_status": return getPostRelStatus(); case "post_rel_recvd_coord": return getPostRelRecvdCoord(); case "post_rel_recvd_coord_date": return getPostRelRecvdCoordDate(); case "auth_req_rel_date": return getAuthReqRelDate(); case "ndb_tid": return getNdbTid(); case "status_coordinates_in_NDB": return getStatusCoordinatesInNDB(); case "date_revised": return getDateRevised(); case "replaced_entry_id": return getReplacedEntryId(); case "revision_id": return getRevisionId(); case "revision_description": return getRevisionDescription(); case "pdbx_annotator": return getPdbxAnnotator(); case "date_of_NDB_release": return getDateOfNDBRelease(); case "date_released_to_PDB": return getDateReleasedToPDB(); case "skip_PDB_REMARK_500": return getSkipPDBREMARK500(); case "skip_PDB_REMARK": return getSkipPDBREMARK(); case "title_suppression": return getTitleSuppression(); case "date_accepted_terms_and_conditions": return getDateAcceptedTermsAndConditions(); default: return new DelegatingColumn(column); } } /** * Code for status of file. * @return StrColumn */ public StrColumn getStatusCode() { return delegate.getColumn("status_code", DelegatingStrColumn::new); } /** * The release status authorized by the depositor. * @return StrColumn */ public StrColumn getAuthorReleaseStatusCode() { return delegate.getColumn("author_release_status_code", DelegatingStrColumn::new); } /** * Code for status of structure factor file. * @return StrColumn */ public StrColumn getStatusCodeSf() { return delegate.getColumn("status_code_sf", DelegatingStrColumn::new); } /** * Code for status of NMR constraints file. * @return StrColumn */ public StrColumn getStatusCodeMr() { return delegate.getColumn("status_code_mr", DelegatingStrColumn::new); } /** * The deposited coordinates for this deposition will be released according * the value of this item. * @return StrColumn */ public StrColumn getDepReleaseCodeCoordinates() { return delegate.getColumn("dep_release_code_coordinates", DelegatingStrColumn::new); } /** * The sequence information for this deposition will be released according * the value of this item. Setting this status code to "RELEASE NOW" indicates * that the macromolecular sequence(s) for this entry may be displayed in PDB * status reports prior to the release of the entry. Setting this status * code to "HOLD FOR RELEASE" conceals the sequence information in PDB status * reports until the coordinate data for this entry are released. * @return StrColumn */ public StrColumn getDepReleaseCodeSequence() { return delegate.getColumn("dep_release_code_sequence", DelegatingStrColumn::new); } /** * The deposited structure factors for this deposition will be released according * the value of this item. * @return StrColumn */ public StrColumn getDepReleaseCodeStructFact() { return delegate.getColumn("dep_release_code_struct_fact", DelegatingStrColumn::new); } /** * The deposited NMR constrait data for this deposition will be released according * the value of this item. * @return StrColumn */ public StrColumn getDepReleaseCodeNmrConstraints() { return delegate.getColumn("dep_release_code_nmr_constraints", DelegatingStrColumn::new); } /** * The value of _pdbx_database_status.entry_id identifies the data block. * @return StrColumn */ public StrColumn getEntryId() { return delegate.getColumn("entry_id", DelegatingStrColumn::new); } /** * This code indicates whether the deposition form for an entry * has been received. * @return StrColumn */ public StrColumn getRecvdDepositForm() { return delegate.getColumn("recvd_deposit_form", DelegatingStrColumn::new); } /** * The date the deposition form is received. * @return StrColumn */ public StrColumn getDateDepositionForm() { return delegate.getColumn("date_deposition_form", DelegatingStrColumn::new); } /** * The starting date for the deposition session. * @return StrColumn */ public StrColumn getDateBeginDeposition() { return delegate.getColumn("date_begin_deposition", DelegatingStrColumn::new); } /** * The starting date for data processing. * @return StrColumn */ public StrColumn getDateBeginProcessing() { return delegate.getColumn("date_begin_processing", DelegatingStrColumn::new); } /** * The completion date for data processing. * @return StrColumn */ public StrColumn getDateEndProcessing() { return delegate.getColumn("date_end_processing", DelegatingStrColumn::new); } /** * The date on which release processing began. * @return StrColumn */ public StrColumn getDateBeginReleasePreparation() { return delegate.getColumn("date_begin_release_preparation", DelegatingStrColumn::new); } /** * The date on which the author requests entry release. * @return StrColumn */ public StrColumn getDateAuthorReleaseRequest() { return delegate.getColumn("date_author_release_request", DelegatingStrColumn::new); } /** * This code indicates whether the coordinates for an entry * have been received. * @return StrColumn */ public StrColumn getRecvdCoordinates() { return delegate.getColumn("recvd_coordinates", DelegatingStrColumn::new); } /** * The date the coordinates are received. * @return StrColumn */ public StrColumn getDateCoordinates() { return delegate.getColumn("date_coordinates", DelegatingStrColumn::new); } /** * This code indicates whether the structure factors for an entry * have been received. * @return StrColumn */ public StrColumn getRecvdStructFact() { return delegate.getColumn("recvd_struct_fact", DelegatingStrColumn::new); } /** * The date the structure factors are received. * @return StrColumn */ public StrColumn getDateStructFact() { return delegate.getColumn("date_struct_fact", DelegatingStrColumn::new); } /** * This code indicates whether the NMR contraint data for an entry * have been received. * @return StrColumn */ public StrColumn getRecvdNmrConstraints() { return delegate.getColumn("recvd_nmr_constraints", DelegatingStrColumn::new); } /** * The date the structure factors are received. * @return StrColumn */ public StrColumn getDateNmrConstraints() { return delegate.getColumn("date_nmr_constraints", DelegatingStrColumn::new); } /** * This code indicates whether the internal approval for an entry * have been received. * @return StrColumn */ public StrColumn getRecvdInternalApproval() { return delegate.getColumn("recvd_internal_approval", DelegatingStrColumn::new); } /** * This code indicates whether the manuscript for an entry * has been received. * @return StrColumn */ public StrColumn getRecvdManuscript() { return delegate.getColumn("recvd_manuscript", DelegatingStrColumn::new); } /** * The date the manuscript is received. * @return StrColumn */ public StrColumn getDateManuscript() { return delegate.getColumn("date_manuscript", DelegatingStrColumn::new); } /** * The last name of the depositor to be used in correspondance. * @return StrColumn */ public StrColumn getNameDepositor() { return delegate.getColumn("name_depositor", DelegatingStrColumn::new); } /** * This code indicates whether the author's approval for * an entry has been received. * @return StrColumn */ public StrColumn getRecvdAuthorApproval() { return delegate.getColumn("recvd_author_approval", DelegatingStrColumn::new); } /** * This code indicates whether the author's approval for * an entry was received explicitly or implicitly. The * latter is automatically implied by failure to respond * to the validation summary within the prescribed period. * @return StrColumn */ public StrColumn getAuthorApprovalType() { return delegate.getColumn("author_approval_type", DelegatingStrColumn::new); } /** * The date the author's approval is received. * @return StrColumn */ public StrColumn getDateAuthorApproval() { return delegate.getColumn("date_author_approval", DelegatingStrColumn::new); } /** * The date of initial deposition. (The first message for * deposition has been received.) * @return StrColumn */ public StrColumn getRecvdInitialDepositionDate() { return delegate.getColumn("recvd_initial_deposition_date", DelegatingStrColumn::new); } /** * The date of complete deposition. This corresponds to the date * at which the PDB identifier is assigned. * @return StrColumn */ public StrColumn getDateSubmitted() { return delegate.getColumn("date_submitted", DelegatingStrColumn::new); } /** * The initials of the annotator processing this entry. * @return StrColumn */ public StrColumn getRcsbAnnotator() { return delegate.getColumn("rcsb_annotator", DelegatingStrColumn::new); } /** * The date of PDB/RCSB release. This corresponds to the date * at which the entry is placed into the public archive. * @return StrColumn */ public StrColumn getDateOfSfRelease() { return delegate.getColumn("date_of_sf_release", DelegatingStrColumn::new); } /** * The date of PDB/RCSB release. This corresponds to the date * at which the entry is placed into the public archive. * @return StrColumn */ public StrColumn getDateOfMrRelease() { return delegate.getColumn("date_of_mr_release", DelegatingStrColumn::new); } /** * PDB release date. This is the date that appears in the PDB * REVDAT record. * @return StrColumn */ public StrColumn getDateOfPDBRelease() { return delegate.getColumn("date_of_PDB_release", DelegatingStrColumn::new); } /** * At an author's request, a coordinate entry may be held after * processing for some period of time. * @return StrColumn */ public StrColumn getDateHoldCoordinates() { return delegate.getColumn("date_hold_coordinates", DelegatingStrColumn::new); } /** * At an author's request, the structure factors may be held after * processing for some period of time. * @return StrColumn */ public StrColumn getDateHoldStructFact() { return delegate.getColumn("date_hold_struct_fact", DelegatingStrColumn::new); } /** * At an author's request, the NMR constraint data may be held after * processing for some period of time. * @return StrColumn */ public StrColumn getDateHoldNmrConstraints() { return delegate.getColumn("date_hold_nmr_constraints", DelegatingStrColumn::new); } /** * At an author's request, an entry is to be held until * publication. * @return StrColumn */ public StrColumn getHoldForPublication() { return delegate.getColumn("hold_for_publication", DelegatingStrColumn::new); } /** * This code indicates whether the entry belongs to * Structural Genomics Project. * @return StrColumn */ public StrColumn getSGEntry() { return delegate.getColumn("SG_entry", DelegatingStrColumn::new); } /** * This is the date when PDB received the author's approval for an * entry which has been processed by NDB. (This is a place holder * for entries processed before Jan. 1, 1996.) * @return StrColumn */ public StrColumn getPdbDateOfAuthorApproval() { return delegate.getColumn("pdb_date_of_author_approval", DelegatingStrColumn::new); } /** * The site where the file was deposited. * @return StrColumn */ public StrColumn getDepositSite() { return delegate.getColumn("deposit_site", DelegatingStrColumn::new); } /** * The site where the file was deposited. * @return StrColumn */ public StrColumn getProcessSite() { return delegate.getColumn("process_site", DelegatingStrColumn::new); } /** * The deposited chemical shift data for this deposition will be released according * the value of this item. * @return StrColumn */ public StrColumn getDepReleaseCodeChemicalShifts() { return delegate.getColumn("dep_release_code_chemical_shifts", DelegatingStrColumn::new); } /** * This code indicates whether the chemical shift data for an entry * have been received. * @return StrColumn */ public StrColumn getRecvdChemicalShifts() { return delegate.getColumn("recvd_chemical_shifts", DelegatingStrColumn::new); } /** * The date the chemical shift data are received. * @return StrColumn */ public StrColumn getDateChemicalShifts() { return delegate.getColumn("date_chemical_shifts", DelegatingStrColumn::new); } /** * At an author's request, the chemical shift data may be held after * processing for some period of time. * @return StrColumn */ public StrColumn getDateHoldChemicalShifts() { return delegate.getColumn("date_hold_chemical_shifts", DelegatingStrColumn::new); } /** * Code for status of chemical shift data file. * @return StrColumn */ public StrColumn getStatusCodeCs() { return delegate.getColumn("status_code_cs", DelegatingStrColumn::new); } /** * The date of PDB release. This corresponds to the date * at which the chemical shift data is placed into the public archive. * @return StrColumn */ public StrColumn getDateOfCsRelease() { return delegate.getColumn("date_of_cs_release", DelegatingStrColumn::new); } /** * The date the unified NMR data are received. * @return StrColumn */ public StrColumn getDateNmrData() { return delegate.getColumn("date_nmr_data", DelegatingStrColumn::new); } /** * At an author's request, the unified NMR data may be held after * processing for some period of time. * @return StrColumn */ public StrColumn getDateHoldNmrData() { return delegate.getColumn("date_hold_nmr_data", DelegatingStrColumn::new); } /** * The date of PDB release. This corresponds to the date * at which the unified NMR data are placed into the public archive. * @return StrColumn */ public StrColumn getDateOfNmrDataRelease() { return delegate.getColumn("date_of_nmr_data_release", DelegatingStrColumn::new); } /** * The deposited unified NMR data for this deposition will be released according * the value of this item. * @return StrColumn */ public StrColumn getDepReleaseCodeNmrData() { return delegate.getColumn("dep_release_code_nmr_data", DelegatingStrColumn::new); } /** * This code indicates whether the unified NMR data for an entry * have been received. * @return StrColumn */ public StrColumn getRecvdNmrData() { return delegate.getColumn("recvd_nmr_data", DelegatingStrColumn::new); } /** * Code for status of unified NMR data file. * @return StrColumn */ public StrColumn getStatusCodeNmrData() { return delegate.getColumn("status_code_nmr_data", DelegatingStrColumn::new); } /** * The methods development category in which this * entry has been placed. * @return StrColumn */ public StrColumn getMethodsDevelopmentCategory() { return delegate.getColumn("methods_development_category", DelegatingStrColumn::new); } /** * A flag indicating that the entry is compatible with the PDB format. * * A value of 'N' indicates that the no PDB format data file is * corresponding to this entry is available in the PDB archive. * @return StrColumn */ public StrColumn getPdbFormatCompatible() { return delegate.getColumn("pdb_format_compatible", DelegatingStrColumn::new); } /** * For author initiated replacement, the current status of the replacement entry * @return StrColumn */ public StrColumn getPostRelStatus() { return delegate.getColumn("post_rel_status", DelegatingStrColumn::new); } /** * For author initiated replacement, indicates if new coordinates have been provided * @return StrColumn */ public StrColumn getPostRelRecvdCoord() { return delegate.getColumn("post_rel_recvd_coord", DelegatingStrColumn::new); } /** * For author initiated replacement, date new coordinates have been provided * @return StrColumn */ public StrColumn getPostRelRecvdCoordDate() { return delegate.getColumn("post_rel_recvd_coord_date", DelegatingStrColumn::new); } /** * The release date requested by the depositor. * * This is used when the depositor has provided * the release hold date expiration or a one year * hold interval. * @return StrColumn */ public StrColumn getAuthReqRelDate() { return delegate.getColumn("auth_req_rel_date", DelegatingStrColumn::new); } /** * Temporary NDB ID. * @return StrColumn */ public StrColumn getNdbTid() { return delegate.getColumn("ndb_tid", DelegatingStrColumn::new); } /** * Give information about status of coordinates of an entry in NDB. * @return StrColumn */ public StrColumn getStatusCoordinatesInNDB() { return delegate.getColumn("status_coordinates_in_NDB", DelegatingStrColumn::new); } /** * The date of a revision. This corresponds to the date * at which the entry was updated and a revision entry created. * @return StrColumn */ public StrColumn getDateRevised() { return delegate.getColumn("date_revised", DelegatingStrColumn::new); } /** * The NDB ID that this entry replaced. * @return StrColumn */ public StrColumn getReplacedEntryId() { return delegate.getColumn("replaced_entry_id", DelegatingStrColumn::new); } /** * The NDB ID for entry that replaces this entry. * @return StrColumn */ public StrColumn getRevisionId() { return delegate.getColumn("revision_id", DelegatingStrColumn::new); } /** * A description of the revision to this entry. * @return StrColumn */ public StrColumn getRevisionDescription() { return delegate.getColumn("revision_description", DelegatingStrColumn::new); } /** * The initials of the annotator processing this entry. * @return StrColumn */ public StrColumn getPdbxAnnotator() { return delegate.getColumn("pdbx_annotator", DelegatingStrColumn::new); } /** * The date of NDB/RCSB release. This corresponds to the date * at which the entry is placed into the public archive. * @return StrColumn */ public StrColumn getDateOfNDBRelease() { return delegate.getColumn("date_of_NDB_release", DelegatingStrColumn::new); } /** * The date on which the entry is sent to PDB. * @return StrColumn */ public StrColumn getDateReleasedToPDB() { return delegate.getColumn("date_released_to_PDB", DelegatingStrColumn::new); } /** * This code indicates whether to skip production of * PDB REMARK 500 for this file. * @return StrColumn */ public StrColumn getSkipPDBREMARK500() { return delegate.getColumn("skip_PDB_REMARK_500", DelegatingStrColumn::new); } /** * This code indicates whether to skip production of * a PDB REMARK for this file. * @return StrColumn */ public StrColumn getSkipPDBREMARK() { return delegate.getColumn("skip_PDB_REMARK", DelegatingStrColumn::new); } /** * This code indicates whether to suppress the entry title. * @return StrColumn */ public StrColumn getTitleSuppression() { return delegate.getColumn("title_suppression", DelegatingStrColumn::new); } /** * The date on which the depositor accepted the PDB terms and conditions. * @return StrColumn */ public StrColumn getDateAcceptedTermsAndConditions() { return delegate.getColumn("date_accepted_terms_and_conditions", DelegatingStrColumn::new); } }PdbxDatabaseStatusHistory.java000066400000000000000000000045611476632315300335210ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mmpackage org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * The pdbx_database_status_history category records the time evolution of entry * processing status. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxDatabaseStatusHistory extends DelegatingCategory { public PdbxDatabaseStatusHistory(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "entry_id": return getEntryId(); case "ordinal": return getOrdinal(); case "date_begin": return getDateBegin(); case "date_end": return getDateEnd(); case "status_code": return getStatusCode(); case "details": return getDetails(); default: return new DelegatingColumn(column); } } /** * The value of _pdbx_database_status_history.entry_id identifies the entry data block. * @return StrColumn */ public StrColumn getEntryId() { return delegate.getColumn("entry_id", DelegatingStrColumn::new); } /** * Ordinal index for the status history list. * @return StrColumn */ public StrColumn getOrdinal() { return delegate.getColumn("ordinal", DelegatingStrColumn::new); } /** * This is the date of the start of the current processing status state. * @return StrColumn */ public StrColumn getDateBegin() { return delegate.getColumn("date_begin", DelegatingStrColumn::new); } /** * This is the date of the end of the current processing status state. * @return StrColumn */ public StrColumn getDateEnd() { return delegate.getColumn("date_end", DelegatingStrColumn::new); } /** * Current entry processing status. * @return StrColumn */ public StrColumn getStatusCode() { return delegate.getColumn("status_code", DelegatingStrColumn::new); } /** * Special details about the current process status state. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxDbref.java000066400000000000000000000102671476632315300303300ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * These records are used in the DBREF record of a PDB file and * are used as place holders for NDB ID's in PDB files. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxDbref extends DelegatingCategory { public PdbxDbref(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "pdb_id_code": return getPdbIdCode(); case "chain_id": return getChainId(); case "begin_res_number": return getBeginResNumber(); case "begin_ins_code": return getBeginInsCode(); case "end_res_number": return getEndResNumber(); case "end_ins_code": return getEndInsCode(); case "database_name": return getDatabaseName(); case "database_accession": return getDatabaseAccession(); case "database_id_code": return getDatabaseIdCode(); case "database_begin_res_number": return getDatabaseBeginResNumber(); case "database_begin_ins_code": return getDatabaseBeginInsCode(); case "database_end_res_number": return getDatabaseEndResNumber(); case "database_end_ins_code": return getDatabaseEndInsCode(); default: return new DelegatingColumn(column); } } /** * PDB id code. * @return StrColumn */ public StrColumn getPdbIdCode() { return delegate.getColumn("pdb_id_code", DelegatingStrColumn::new); } /** * Chain id. * @return StrColumn */ public StrColumn getChainId() { return delegate.getColumn("chain_id", DelegatingStrColumn::new); } /** * First residue number. * @return StrColumn */ public StrColumn getBeginResNumber() { return delegate.getColumn("begin_res_number", DelegatingStrColumn::new); } /** * Insertion code. * @return StrColumn */ public StrColumn getBeginInsCode() { return delegate.getColumn("begin_ins_code", DelegatingStrColumn::new); } /** * Last residue number. * @return StrColumn */ public StrColumn getEndResNumber() { return delegate.getColumn("end_res_number", DelegatingStrColumn::new); } /** * Insertion code. * @return StrColumn */ public StrColumn getEndInsCode() { return delegate.getColumn("end_ins_code", DelegatingStrColumn::new); } /** * Database name. * @return StrColumn */ public StrColumn getDatabaseName() { return delegate.getColumn("database_name", DelegatingStrColumn::new); } /** * Database accession. * @return StrColumn */ public StrColumn getDatabaseAccession() { return delegate.getColumn("database_accession", DelegatingStrColumn::new); } /** * Database id code. * @return StrColumn */ public StrColumn getDatabaseIdCode() { return delegate.getColumn("database_id_code", DelegatingStrColumn::new); } /** * First residue number. * @return StrColumn */ public StrColumn getDatabaseBeginResNumber() { return delegate.getColumn("database_begin_res_number", DelegatingStrColumn::new); } /** * Insertion code. * @return StrColumn */ public StrColumn getDatabaseBeginInsCode() { return delegate.getColumn("database_begin_ins_code", DelegatingStrColumn::new); } /** * Last residue number. * @return StrColumn */ public StrColumn getDatabaseEndResNumber() { return delegate.getColumn("database_end_res_number", DelegatingStrColumn::new); } /** * Insertion code. * @return StrColumn */ public StrColumn getDatabaseEndInsCode() { return delegate.getColumn("database_end_ins_code", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxDccDensity.java000066400000000000000000000574051476632315300313440ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the category record various overall metrics * calculated by DCC and various wrapped programs (such as Xtriage, * pointless, REFMAC ...). */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxDccDensity extends DelegatingCategory { public PdbxDccDensity(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "DCC_version": return getDCCVersion(); case "pdbid": return getPdbid(); case "pdbtype": return getPdbtype(); case "unit_cell": return getUnitCell(); case "space_group_name_H-M": return getSpaceGroupNameH_M(); case "space_group_pointless": return getSpaceGroupPointless(); case "ls_d_res_high": return getLsDResHigh(); case "ls_d_res_high_sf": return getLsDResHighSf(); case "ls_d_res_low_sf": return getLsDResLowSf(); case "R_value_R_work": return getRValueRWork(); case "R_value_R_free": return getRValueRFree(); case "working_set_count": return getWorkingSetCount(); case "free_set_count": return getFreeSetCount(); case "occupancy_min": return getOccupancyMin(); case "occupancy_max": return getOccupancyMax(); case "occupancy_mean": return getOccupancyMean(); case "Biso_min": return getBisoMin(); case "Biso_max": return getBisoMax(); case "Biso_mean": return getBisoMean(); case "B_wilson": return getBWilson(); case "B_wilson_scale": return getBWilsonScale(); case "mean_I2_over_mean_I_square": return getMeanI2OverMeanISquare(); case "mean_F_square_over_mean_F2": return getMeanFSquareOverMeanF2(); case "mean_E2_1_abs": return getMeanE21Abs(); case "Padilla-Yeates_L_mean": return getPadilla_YeatesLMean(); case "Padilla-Yeates_L2_mean": return getPadilla_YeatesL2Mean(); case "Padilla-Yeates_L2_mean_pointless": return getPadilla_YeatesL2MeanPointless(); case "Z_score_L_test": return getZScoreLTest(); case "twin_type": return getTwinType(); case "twin_operator_xtriage": return getTwinOperatorXtriage(); case "twin_fraction_xtriage": return getTwinFractionXtriage(); case "twin_Rfactor": return getTwinRfactor(); case "I_over_sigI_resh": return getIOverSigIResh(); case "I_over_sigI_diff": return getIOverSigIDiff(); case "I_over_sigI_mean": return getIOverSigIMean(); case "ice_ring": return getIceRing(); case "anisotropy": return getAnisotropy(); case "Z-score": return getZ_score(); case "prob_peak_value": return getProbPeakValue(); case "translational_pseudo_symmetry": return getTranslationalPseudoSymmetry(); case "wavelength": return getWavelength(); case "B_solvent": return getBSolvent(); case "K_solvent": return getKSolvent(); case "TLS_refinement_reported": return getTLSRefinementReported(); case "partial_B_value_correction_attempted": return getPartialBValueCorrectionAttempted(); case "partial_B_value_correction_success": return getPartialBValueCorrectionSuccess(); case "reflection_status_archived": return getReflectionStatusArchived(); case "reflection_status_used": return getReflectionStatusUsed(); case "iso_B_value_type": return getIsoBValueType(); case "reflns_twin": return getReflnsTwin(); case "twin_by_xtriage": return getTwinByXtriage(); case "twin_operator": return getTwinOperator(); case "twin_fraction": return getTwinFraction(); case "tls_group_number": return getTlsGroupNumber(); case "ncs_group_number": return getNcsGroupNumber(); case "mtrix_number": return getMtrixNumber(); case "Matthew_coeff": return getMatthewCoeff(); case "solvent_content": return getSolventContent(); case "Cruickshank_dpi_xyz": return getCruickshankDpiXyz(); case "dpi_free_R": return getDpiFreeR(); case "fom": return getFom(); case "correlation_overall": return getCorrelationOverall(); case "real_space_R_overall": return getRealSpaceROverall(); case "mFo-DFc-3sigma_positive": return getMFo_DFc_3sigmaPositive(); case "mFo-DFc-6sigma_positive": return getMFo_DFc_6sigmaPositive(); case "mFo-DFc-3sigma_negative": return getMFo_DFc_3sigmaNegative(); case "mFo-DFc-6sigma_negative": return getMFo_DFc_6sigmaNegative(); case "Bmean-Bwilson": return getBmean_Bwilson(); case "Rfree-Rwork": return getRfree_Rwork(); case "error": return getError(); default: return new DelegatingColumn(column); } } /** * The version of the DCC program. * @return StrColumn */ public StrColumn getDCCVersion() { return delegate.getColumn("DCC_version", DelegatingStrColumn::new); } /** * The PDB id code. * @return StrColumn */ public StrColumn getPdbid() { return delegate.getColumn("pdbid", DelegatingStrColumn::new); } /** * The keywords of the structure (taken from * _struct_keywords.pdbx_keywords). * @return StrColumn */ public StrColumn getPdbtype() { return delegate.getColumn("pdbtype", DelegatingStrColumn::new); } /** * The unit cell parameters (a b c alpha beta gamma) separated * by a space. * @return StrColumn */ public StrColumn getUnitCell() { return delegate.getColumn("unit_cell", DelegatingStrColumn::new); } /** * Hermann-Mauguin space-group symbol reported in the model file. * @return StrColumn */ public StrColumn getSpaceGroupNameH_M() { return delegate.getColumn("space_group_name_H-M", DelegatingStrColumn::new); } /** * Hermann-Mauguin space-group symbol calculated by the POINTLESS * program using the structure factor file. * @return StrColumn */ public StrColumn getSpaceGroupPointless() { return delegate.getColumn("space_group_pointless", DelegatingStrColumn::new); } /** * The highest resolution limit reported in the model file. * @return FloatColumn */ public FloatColumn getLsDResHigh() { return delegate.getColumn("ls_d_res_high", DelegatingFloatColumn::new); } /** * The highest resolution limit calculated from the structure * factor file. * @return FloatColumn */ public FloatColumn getLsDResHighSf() { return delegate.getColumn("ls_d_res_high_sf", DelegatingFloatColumn::new); } /** * The lowest resolution limit calculated from the structure * factor file. * @return FloatColumn */ public FloatColumn getLsDResLowSf() { return delegate.getColumn("ls_d_res_low_sf", DelegatingFloatColumn::new); } /** * The Rwork reported in the model file. * @return FloatColumn */ public FloatColumn getRValueRWork() { return delegate.getColumn("R_value_R_work", DelegatingFloatColumn::new); } /** * The Rfree reported in the model file. * @return FloatColumn */ public FloatColumn getRValueRFree() { return delegate.getColumn("R_value_R_free", DelegatingFloatColumn::new); } /** * The number of unique reflections for refinement (working set) * reported in the model file. * @return IntColumn */ public IntColumn getWorkingSetCount() { return delegate.getColumn("working_set_count", DelegatingIntColumn::new); } /** * The number of unique reflections for calculating Rfree * (testing set) reported in the model file. * @return IntColumn */ public IntColumn getFreeSetCount() { return delegate.getColumn("free_set_count", DelegatingIntColumn::new); } /** * The minimum occupancy reported in the model file. * @return FloatColumn */ public FloatColumn getOccupancyMin() { return delegate.getColumn("occupancy_min", DelegatingFloatColumn::new); } /** * The maximum occupancy reported in the model file. * @return FloatColumn */ public FloatColumn getOccupancyMax() { return delegate.getColumn("occupancy_max", DelegatingFloatColumn::new); } /** * The averaged occupancy reported in the model file. * @return FloatColumn */ public FloatColumn getOccupancyMean() { return delegate.getColumn("occupancy_mean", DelegatingFloatColumn::new); } /** * The minimum isotropic B factor reported in the model file. * @return FloatColumn */ public FloatColumn getBisoMin() { return delegate.getColumn("Biso_min", DelegatingFloatColumn::new); } /** * The maximum isotropic B factor reported in the model file. * @return FloatColumn */ public FloatColumn getBisoMax() { return delegate.getColumn("Biso_max", DelegatingFloatColumn::new); } /** * The occupancy weighted mean isotropic B factor reported in the * model file. * @return FloatColumn */ public FloatColumn getBisoMean() { return delegate.getColumn("Biso_mean", DelegatingFloatColumn::new); } /** * The estimated B factor from the structure factor file by the * Wilson plot (from Xtriage). * @return FloatColumn */ public FloatColumn getBWilson() { return delegate.getColumn("B_wilson", DelegatingFloatColumn::new); } /** * The scale factor for calculating the B factor by the Wilson plot * (from Xtriage). * @return FloatColumn */ public FloatColumn getBWilsonScale() { return delegate.getColumn("B_wilson_scale", DelegatingFloatColumn::new); } /** * Value of <I^2>/<I>^2 calculated by Xtriage using acentric * reflections.(untwinned: 2.000; perfect twin 1.500). * @return FloatColumn */ public FloatColumn getMeanI2OverMeanISquare() { return delegate.getColumn("mean_I2_over_mean_I_square", DelegatingFloatColumn::new); } /** * Value of <F>^2/<F^2> calculated by Xtriage using acentric * reflections.(untwinned: 0.785; perfect twin 0.885). * @return FloatColumn */ public FloatColumn getMeanFSquareOverMeanF2() { return delegate.getColumn("mean_F_square_over_mean_F2", DelegatingFloatColumn::new); } /** * Value of <|E^2 - 1|> calculated by Xtriage using acentric * reflections.(untwinned: 0.736; perfect twin 0.541). * @return FloatColumn */ public FloatColumn getMeanE21Abs() { return delegate.getColumn("mean_E2_1_abs", DelegatingFloatColumn::new); } /** * Value of <|L|> calculated by Xtriage using acentric reflections. * (untwinned: 0.500; perfect twin: 0.375). * @return FloatColumn */ public FloatColumn getPadilla_YeatesLMean() { return delegate.getColumn("Padilla-Yeates_L_mean", DelegatingFloatColumn::new); } /** * Value of <L^2> calculated by Xtriage using acentric reflections. * (untwinned: 0.333; perfect twin: 0.200). * @return FloatColumn */ public FloatColumn getPadilla_YeatesL2Mean() { return delegate.getColumn("Padilla-Yeates_L2_mean", DelegatingFloatColumn::new); } /** * Value of <L^2> calculated by Pointless using acentric reflections. * (untwinned: 0.333; perfect twin: 0.200). * @return FloatColumn */ public FloatColumn getPadilla_YeatesL2MeanPointless() { return delegate.getColumn("Padilla-Yeates_L2_mean_pointless", DelegatingFloatColumn::new); } /** * Multivariate Z score for the L-test calculated by Xtriage using * acentric reflections. It is a quality measure of the given spread * in intensities. Good to reasonable data are expected to have a * Z score lower than 3.5. * @return FloatColumn */ public FloatColumn getZScoreLTest() { return delegate.getColumn("Z_score_L_test", DelegatingFloatColumn::new); } /** * Type of twin (merohedral,Pseudo-merohedral or non-merohedral) * determined by Xtriage. * @return StrColumn */ public StrColumn getTwinType() { return delegate.getColumn("twin_type", DelegatingStrColumn::new); } /** * A list of the twin operators determined by Xtriage. * @return StrColumn */ public StrColumn getTwinOperatorXtriage() { return delegate.getColumn("twin_operator_xtriage", DelegatingStrColumn::new); } /** * The twin fraction determined by Xtriage. * @return FloatColumn */ public FloatColumn getTwinFractionXtriage() { return delegate.getColumn("twin_fraction_xtriage", DelegatingFloatColumn::new); } /** * The Rfactor calculated by Xtriage using the twin operator related * data. (Smaller values indicate twins). * @return FloatColumn */ public FloatColumn getTwinRfactor() { return delegate.getColumn("twin_Rfactor", DelegatingFloatColumn::new); } /** * The <I/SigmaI> at the highest resolution bin calculated by Xtriage. * @return FloatColumn */ public FloatColumn getIOverSigIResh() { return delegate.getColumn("I_over_sigI_resh", DelegatingFloatColumn::new); } /** * The difference of the <I/SigmaI> in the last two points of the * plot of <I/SigmaI> vs resolution (expected to be negative). * @return FloatColumn */ public FloatColumn getIOverSigIDiff() { return delegate.getColumn("I_over_sigI_diff", DelegatingFloatColumn::new); } /** * The overall mean value of <I/SigmaI> for the reflections. * @return FloatColumn */ public FloatColumn getIOverSigIMean() { return delegate.getColumn("I_over_sigI_mean", DelegatingFloatColumn::new); } /** * Boolean whether ice ring exists (Y) or not (N) as determined * by Xtriage. * @return StrColumn */ public StrColumn getIceRing() { return delegate.getColumn("ice_ring", DelegatingStrColumn::new); } /** * The anisotropy ( [MaxAnisoB-MinAnisoB]/[MaxAnisoB] ) calculated * by Xtriage. * @return FloatColumn */ public FloatColumn getAnisotropy() { return delegate.getColumn("anisotropy", DelegatingFloatColumn::new); } /** * Z-scores are computed (by Xtriage) on the basis of a Bernoulli * model assuming independence of weak reflections with respect to * anisotropy. * @return FloatColumn */ public FloatColumn getZ_score() { return delegate.getColumn("Z-score", DelegatingFloatColumn::new); } /** * The probability to tell the existence of translational pseudo * symmetry. p_values smaller than 0.05 (1e-3) might indicate weak * (strong) translational pseudo symmetry (by Xtriage). * @return FloatColumn */ public FloatColumn getProbPeakValue() { return delegate.getColumn("prob_peak_value", DelegatingFloatColumn::new); } /** * Boolean whether translational pseudo symmetry exist (Y) or * not (N) as determined by Xtriage. * @return StrColumn */ public StrColumn getTranslationalPseudoSymmetry() { return delegate.getColumn("translational_pseudo_symmetry", DelegatingStrColumn::new); } /** * The wavelength reported from the model file. * @return FloatColumn */ public FloatColumn getWavelength() { return delegate.getColumn("wavelength", DelegatingFloatColumn::new); } /** * One of the scale factors used in the bulk solvent correction * (from REFMAC). * @return FloatColumn */ public FloatColumn getBSolvent() { return delegate.getColumn("B_solvent", DelegatingFloatColumn::new); } /** * One of the scale factors used in the bulk solvent correction * (from REFMAC). * @return FloatColumn */ public FloatColumn getKSolvent() { return delegate.getColumn("K_solvent", DelegatingFloatColumn::new); } /** * Whether TLS was used in refinement. Y for yes, and N for no. * @return StrColumn */ public StrColumn getTLSRefinementReported() { return delegate.getColumn("TLS_refinement_reported", DelegatingStrColumn::new); } /** * Whether attempt to convert the partial to full B factors before * validation. * @return StrColumn */ public StrColumn getPartialBValueCorrectionAttempted() { return delegate.getColumn("partial_B_value_correction_attempted", DelegatingStrColumn::new); } /** * Whether the conversion of partial B to full B factor is * successful (Y) or not (N). * @return StrColumn */ public StrColumn getPartialBValueCorrectionSuccess() { return delegate.getColumn("partial_B_value_correction_success", DelegatingStrColumn::new); } /** * Whether the status is of reflection is archived (Y) or not (N). * @return StrColumn */ public StrColumn getReflectionStatusArchived() { return delegate.getColumn("reflection_status_archived", DelegatingStrColumn::new); } /** * Whether the status of the reflection is used (Y) or not (N). * @return StrColumn */ public StrColumn getReflectionStatusUsed() { return delegate.getColumn("reflection_status_used", DelegatingStrColumn::new); } /** * The type of B factors (partial or full) for the residue. * @return StrColumn */ public StrColumn getIsoBValueType() { return delegate.getColumn("iso_B_value_type", DelegatingStrColumn::new); } /** * Boolean (Y/N) whether the twin is reported. * @return StrColumn */ public StrColumn getReflnsTwin() { return delegate.getColumn("reflns_twin", DelegatingStrColumn::new); } /** * Boolean (Y/N) whether twin is detected by Xtriage. * @return StrColumn */ public StrColumn getTwinByXtriage() { return delegate.getColumn("twin_by_xtriage", DelegatingStrColumn::new); } /** * Twin operators determined by REFMAC. * @return StrColumn */ public StrColumn getTwinOperator() { return delegate.getColumn("twin_operator", DelegatingStrColumn::new); } /** * Twin fractions determined by REFMAC. * @return StrColumn */ public StrColumn getTwinFraction() { return delegate.getColumn("twin_fraction", DelegatingStrColumn::new); } /** * Number of TLS groups used in refinement. * @return IntColumn */ public IntColumn getTlsGroupNumber() { return delegate.getColumn("tls_group_number", DelegatingIntColumn::new); } /** * Number of NCS groups used in refinement. * @return IntColumn */ public IntColumn getNcsGroupNumber() { return delegate.getColumn("ncs_group_number", DelegatingIntColumn::new); } /** * Number of matrix for the NCS groups used in refinement. * @return IntColumn */ public IntColumn getMtrixNumber() { return delegate.getColumn("mtrix_number", DelegatingIntColumn::new); } /** * The Matthew coefficient. * @return FloatColumn */ public FloatColumn getMatthewCoeff() { return delegate.getColumn("Matthew_coeff", DelegatingFloatColumn::new); } /** * The solvent content. * @return FloatColumn */ public FloatColumn getSolventContent() { return delegate.getColumn("solvent_content", DelegatingFloatColumn::new); } /** * The DPI on the model determined by REFMAC. * @return FloatColumn */ public FloatColumn getCruickshankDpiXyz() { return delegate.getColumn("Cruickshank_dpi_xyz", DelegatingFloatColumn::new); } /** * The DPI calculated based on the free set, determined by REFMAC. * @return FloatColumn */ public FloatColumn getDpiFreeR() { return delegate.getColumn("dpi_free_R", DelegatingFloatColumn::new); } /** * The mean figure of merit after refinement. * @return FloatColumn */ public FloatColumn getFom() { return delegate.getColumn("fom", DelegatingFloatColumn::new); } /** * The overall electron density correlation coefficient. * @return FloatColumn */ public FloatColumn getCorrelationOverall() { return delegate.getColumn("correlation_overall", DelegatingFloatColumn::new); } /** * The overall real space R factor. * @return FloatColumn */ public FloatColumn getRealSpaceROverall() { return delegate.getColumn("real_space_R_overall", DelegatingFloatColumn::new); } /** * The number of electron density positive peaks larger than 3 sigma. * @return IntColumn */ public IntColumn getMFo_DFc_3sigmaPositive() { return delegate.getColumn("mFo-DFc-3sigma_positive", DelegatingIntColumn::new); } /** * The number of electron density positive peaks larger than 6 sigma. * @return IntColumn */ public IntColumn getMFo_DFc_6sigmaPositive() { return delegate.getColumn("mFo-DFc-6sigma_positive", DelegatingIntColumn::new); } /** * The number of electron density negative peaks less than 3 sigma. * @return IntColumn */ public IntColumn getMFo_DFc_3sigmaNegative() { return delegate.getColumn("mFo-DFc-3sigma_negative", DelegatingIntColumn::new); } /** * The number of electron density negative peaks less than 6 sigma. * @return IntColumn */ public IntColumn getMFo_DFc_6sigmaNegative() { return delegate.getColumn("mFo-DFc-6sigma_negative", DelegatingIntColumn::new); } /** * The difference between the isotropic B factor and the Bfators * from Wilson plot. * @return FloatColumn */ public FloatColumn getBmean_Bwilson() { return delegate.getColumn("Bmean-Bwilson", DelegatingFloatColumn::new); } /** * The difference between reported Rfree and reported Rwork. * @return FloatColumn */ public FloatColumn getRfree_Rwork() { return delegate.getColumn("Rfree-Rwork", DelegatingFloatColumn::new); } /** * Details of any error or warning messages. * @return StrColumn */ public StrColumn getError() { return delegate.getColumn("error", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxDccDensityCorr.java000066400000000000000000000117171476632315300321660ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the category record calculated metrics from various * programs (such as phenix, refmac, cns, sfcheck). */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxDccDensityCorr extends DelegatingCategory { public PdbxDccDensityCorr(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "ordinal": return getOrdinal(); case "program": return getProgram(); case "ls_d_res_high": return getLsDResHigh(); case "ls_d_res_low": return getLsDResLow(); case "ls_R_factor_R_all": return getLsRFactorRAll(); case "ls_R_factor_R_work": return getLsRFactorRWork(); case "ls_R_factor_R_free": return getLsRFactorRFree(); case "ls_number_reflns_obs": return getLsNumberReflnsObs(); case "ls_percent_reflns_obs": return getLsPercentReflnsObs(); case "ls_number_reflns_R_free": return getLsNumberReflnsRFree(); case "correlation_coeff_Fo_to_Fc": return getCorrelationCoeffFoToFc(); case "real_space_R": return getRealSpaceR(); case "correlation": return getCorrelation(); case "details": return getDetails(); default: return new DelegatingColumn(column); } } /** * The ordered number in the output list. * @return IntColumn */ public IntColumn getOrdinal() { return delegate.getColumn("ordinal", DelegatingIntColumn::new); } /** * The program used to calculate the metrics in this category. * @return StrColumn */ public StrColumn getProgram() { return delegate.getColumn("program", DelegatingStrColumn::new); } /** * The highest resolution limit in calculating the metrics in * this category. * @return FloatColumn */ public FloatColumn getLsDResHigh() { return delegate.getColumn("ls_d_res_high", DelegatingFloatColumn::new); } /** * The lowest resolution limit in calculating the metrics in * this category. * @return FloatColumn */ public FloatColumn getLsDResLow() { return delegate.getColumn("ls_d_res_low", DelegatingFloatColumn::new); } /** * The calculated Rfactor using all the data. * @return FloatColumn */ public FloatColumn getLsRFactorRAll() { return delegate.getColumn("ls_R_factor_R_all", DelegatingFloatColumn::new); } /** * The calculated Rfactor using the working set data. * @return FloatColumn */ public FloatColumn getLsRFactorRWork() { return delegate.getColumn("ls_R_factor_R_work", DelegatingFloatColumn::new); } /** * The calculated Rfree using the test set data. * @return FloatColumn */ public FloatColumn getLsRFactorRFree() { return delegate.getColumn("ls_R_factor_R_free", DelegatingFloatColumn::new); } /** * The number of unique reflections (work+test sets). * @return IntColumn */ public IntColumn getLsNumberReflnsObs() { return delegate.getColumn("ls_number_reflns_obs", DelegatingIntColumn::new); } /** * The percentage of unique reflections (work+test sets). * @return FloatColumn */ public FloatColumn getLsPercentReflnsObs() { return delegate.getColumn("ls_percent_reflns_obs", DelegatingFloatColumn::new); } /** * The number of reflections for the test set only. * @return IntColumn */ public IntColumn getLsNumberReflnsRFree() { return delegate.getColumn("ls_number_reflns_R_free", DelegatingIntColumn::new); } /** * The correlations between the observed and calculated structure * factors. * @return FloatColumn */ public FloatColumn getCorrelationCoeffFoToFc() { return delegate.getColumn("correlation_coeff_Fo_to_Fc", DelegatingFloatColumn::new); } /** * The overall real space R factor. * @return FloatColumn */ public FloatColumn getRealSpaceR() { return delegate.getColumn("real_space_R", DelegatingFloatColumn::new); } /** * The overall real space density correlation coefficient. * @return FloatColumn */ public FloatColumn getCorrelation() { return delegate.getColumn("correlation", DelegatingFloatColumn::new); } /** * Any additional details of the calculations. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxDccGeometry.java000066400000000000000000000231671476632315300315160ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the category record the overall deviations about * geometry (such as bond length, angle, dihedral, chirality, * planarity). These data are calculated with the phenix module * model_vs_data. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxDccGeometry extends DelegatingCategory { public PdbxDccGeometry(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "pdbid": return getPdbid(); case "Ramachandran_outlier_percent": return getRamachandranOutlierPercent(); case "Ramachandran_outlier_number": return getRamachandranOutlierNumber(); case "Ramachandran_allowed_percent": return getRamachandranAllowedPercent(); case "Ramachandran_allowed_number": return getRamachandranAllowedNumber(); case "Ramachandran_favored_percent": return getRamachandranFavoredPercent(); case "Ramachandran_favored_number": return getRamachandranFavoredNumber(); case "rotamer_outliers_percent": return getRotamerOutliersPercent(); case "rotamer_outliers_number": return getRotamerOutliersNumber(); case "cbeta_deviations": return getCbetaDeviations(); case "all_atom_clashscore": return getAllAtomClashscore(); case "overall_score": return getOverallScore(); case "bond_overall_rms": return getBondOverallRms(); case "bond_overall_max": return getBondOverallMax(); case "bond_ligand_rms": return getBondLigandRms(); case "bond_ligand_max": return getBondLigandMax(); case "angle_overall_rms": return getAngleOverallRms(); case "angle_overall_max": return getAngleOverallMax(); case "angle_ligand_rms": return getAngleLigandRms(); case "angle_ligand_max": return getAngleLigandMax(); case "dihedral_overall_rms": return getDihedralOverallRms(); case "dihedral_overall_max": return getDihedralOverallMax(); case "chirality_overall_rms": return getChiralityOverallRms(); case "chirality_overall_max": return getChiralityOverallMax(); case "planarity_overall_rms": return getPlanarityOverallRms(); case "planarity_overall_max": return getPlanarityOverallMax(); case "non-bonded_rms": return getNon_bondedRms(); default: return new DelegatingColumn(column); } } /** * The PDB id code. * @return StrColumn */ public StrColumn getPdbid() { return delegate.getColumn("pdbid", DelegatingStrColumn::new); } /** * Percentage of outliers in Ramachandran plot. * @return FloatColumn */ public FloatColumn getRamachandranOutlierPercent() { return delegate.getColumn("Ramachandran_outlier_percent", DelegatingFloatColumn::new); } /** * Number of outliers in Ramachandran plot. * @return IntColumn */ public IntColumn getRamachandranOutlierNumber() { return delegate.getColumn("Ramachandran_outlier_number", DelegatingIntColumn::new); } /** * Percentage of allowed residues in Ramachandran plot. * @return FloatColumn */ public FloatColumn getRamachandranAllowedPercent() { return delegate.getColumn("Ramachandran_allowed_percent", DelegatingFloatColumn::new); } /** * Number of allowed residues in Ramachandran plot. * @return IntColumn */ public IntColumn getRamachandranAllowedNumber() { return delegate.getColumn("Ramachandran_allowed_number", DelegatingIntColumn::new); } /** * Percentage of favored residues in Ramachandran plot. * @return FloatColumn */ public FloatColumn getRamachandranFavoredPercent() { return delegate.getColumn("Ramachandran_favored_percent", DelegatingFloatColumn::new); } /** * Number of favored residues in Ramachandran plot. * @return IntColumn */ public IntColumn getRamachandranFavoredNumber() { return delegate.getColumn("Ramachandran_favored_number", DelegatingIntColumn::new); } /** * Percentage of rotamer outliers. * @return FloatColumn */ public FloatColumn getRotamerOutliersPercent() { return delegate.getColumn("rotamer_outliers_percent", DelegatingFloatColumn::new); } /** * Number of rotamer outliers. * @return IntColumn */ public IntColumn getRotamerOutliersNumber() { return delegate.getColumn("rotamer_outliers_number", DelegatingIntColumn::new); } /** * Number of Cbeta deviations >0.25A. * @return IntColumn */ public IntColumn getCbetaDeviations() { return delegate.getColumn("cbeta_deviations", DelegatingIntColumn::new); } /** * All atom score is determined by steric overlaps >0.4A per 1000 * atoms. * @return FloatColumn */ public FloatColumn getAllAtomClashscore() { return delegate.getColumn("all_atom_clashscore", DelegatingFloatColumn::new); } /** * The overall score for the geometry (the smaller the better). * @return FloatColumn */ public FloatColumn getOverallScore() { return delegate.getColumn("overall_score", DelegatingFloatColumn::new); } /** * The overall root mean square deviation for bond lengths (all atoms). * @return FloatColumn */ public FloatColumn getBondOverallRms() { return delegate.getColumn("bond_overall_rms", DelegatingFloatColumn::new); } /** * The maximum root mean square deviation for bond lengths (all atoms). * @return FloatColumn */ public FloatColumn getBondOverallMax() { return delegate.getColumn("bond_overall_max", DelegatingFloatColumn::new); } /** * The overall root mean square deviation for bond lengths (ligand only). * @return FloatColumn */ public FloatColumn getBondLigandRms() { return delegate.getColumn("bond_ligand_rms", DelegatingFloatColumn::new); } /** * The maximum root mean square deviation for bond lengths (ligand only). * @return FloatColumn */ public FloatColumn getBondLigandMax() { return delegate.getColumn("bond_ligand_max", DelegatingFloatColumn::new); } /** * The overall root mean square deviation for bond angles (all atoms). * @return FloatColumn */ public FloatColumn getAngleOverallRms() { return delegate.getColumn("angle_overall_rms", DelegatingFloatColumn::new); } /** * The maximum root mean square deviation for bond angles (all atoms). * @return FloatColumn */ public FloatColumn getAngleOverallMax() { return delegate.getColumn("angle_overall_max", DelegatingFloatColumn::new); } /** * The overall root mean square deviation for bond angles (ligand only). * @return FloatColumn */ public FloatColumn getAngleLigandRms() { return delegate.getColumn("angle_ligand_rms", DelegatingFloatColumn::new); } /** * The maximum root mean square deviation for bond angles (ligand only). * @return FloatColumn */ public FloatColumn getAngleLigandMax() { return delegate.getColumn("angle_ligand_max", DelegatingFloatColumn::new); } /** * The overall root mean square deviation for dihedrals (all atoms). * @return FloatColumn */ public FloatColumn getDihedralOverallRms() { return delegate.getColumn("dihedral_overall_rms", DelegatingFloatColumn::new); } /** * The maximum root mean square deviation for dihedrals (all atoms). * @return FloatColumn */ public FloatColumn getDihedralOverallMax() { return delegate.getColumn("dihedral_overall_max", DelegatingFloatColumn::new); } /** * The overall root mean square deviation for chirality (all atoms). * @return FloatColumn */ public FloatColumn getChiralityOverallRms() { return delegate.getColumn("chirality_overall_rms", DelegatingFloatColumn::new); } /** * The maximum root mean square deviation for chirality (all atoms). * @return FloatColumn */ public FloatColumn getChiralityOverallMax() { return delegate.getColumn("chirality_overall_max", DelegatingFloatColumn::new); } /** * The overall root mean square deviation for planarity (all atoms). * @return FloatColumn */ public FloatColumn getPlanarityOverallRms() { return delegate.getColumn("planarity_overall_rms", DelegatingFloatColumn::new); } /** * The maximum root mean square deviation for planarity (all atoms). * @return FloatColumn */ public FloatColumn getPlanarityOverallMax() { return delegate.getColumn("planarity_overall_max", DelegatingFloatColumn::new); } /** * The overall on-bonded distance (all atoms). * @return FloatColumn */ public FloatColumn getNon_bondedRms() { return delegate.getColumn("non-bonded_rms", DelegatingFloatColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxDccMap.java000066400000000000000000000474551476632315300304460ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the category record residual map properties such as * Real Space electron density Correlation Coefficient (RSCC), real space R * factors (RSR) and the Zscores for each residue, the main/side chains. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxDccMap extends DelegatingCategory { public PdbxDccMap(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "model_id": return getModelId(); case "pdb_id": return getPdbId(); case "auth_asym_id": return getAuthAsymId(); case "auth_comp_id": return getAuthCompId(); case "auth_seq_id": return getAuthSeqId(); case "label_alt_id": return getLabelAltId(); case "label_ins_code": return getLabelInsCode(); case "RSCC": return getRSCC(); case "RSR": return getRSR(); case "weighted_RSR": return getWeightedRSR(); case "RSRZ": return getRSRZ(); case "weighted_RSRZ": return getWeightedRSRZ(); case "Biso_mean": return getBisoMean(); case "occupancy_mean": return getOccupancyMean(); case "RSCC_main_chain": return getRSCCMainChain(); case "RSR_main_chain": return getRSRMainChain(); case "wRSR_main_chain": return getWRSRMainChain(); case "RSRZ_main_chain": return getRSRZMainChain(); case "wRSRZ_main_chain": return getWRSRZMainChain(); case "Biso_mean_main_chain": return getBisoMeanMainChain(); case "occupancy_mean_main_chain": return getOccupancyMeanMainChain(); case "RSCC_side_chain": return getRSCCSideChain(); case "RSR_side_chain": return getRSRSideChain(); case "wRSR_side_chain": return getWRSRSideChain(); case "RSRZ_side_chain": return getRSRZSideChain(); case "wRSRZ_side_chain": return getWRSRZSideChain(); case "Biso_mean_side_chain": return getBisoMeanSideChain(); case "occupancy_mean_side_chain": return getOccupancyMeanSideChain(); case "RSCC_phosphate_group": return getRSCCPhosphateGroup(); case "RSR_phosphate_group": return getRSRPhosphateGroup(); case "wRSR_phosphate_group": return getWRSRPhosphateGroup(); case "RSRZ_phosphate_group": return getRSRZPhosphateGroup(); case "wRSRZ_phosphate_group": return getWRSRZPhosphateGroup(); case "Biso_mean_phosphate_group": return getBisoMeanPhosphateGroup(); case "occupancy_mean_phosphate_group": return getOccupancyMeanPhosphateGroup(); case "shift": return getShift(); case "shift_main_chain": return getShiftMainChain(); case "shift_side_chain": return getShiftSideChain(); case "density_connectivity": return getDensityConnectivity(); case "density_index_main_chain": return getDensityIndexMainChain(); case "density_index_side_chain": return getDensityIndexSideChain(); case "RSZD": return getRSZD(); case "RSZO": return getRSZO(); case "RSZO_Zscore": return getRSZOZscore(); case "LLDF": return getLLDF(); case "RSZD_main_chain": return getRSZDMainChain(); case "RSZO_main_chain": return getRSZOMainChain(); case "RSZD_side_chain": return getRSZDSideChain(); case "RSZO_side_chain": return getRSZOSideChain(); case "RSZD_phosphate_group": return getRSZDPhosphateGroup(); case "RSZO_phosphate_group": return getRSZOPhosphateGroup(); case "quality_indicator": return getQualityIndicator(); default: return new DelegatingColumn(column); } } /** * The ordered number of residue in the output list. * @return IntColumn */ public IntColumn getId() { return delegate.getColumn("id", DelegatingIntColumn::new); } /** * The component model identifier for this analysis. * @return StrColumn */ public StrColumn getModelId() { return delegate.getColumn("model_id", DelegatingStrColumn::new); } /** * The PDB id code (four characters). * @return StrColumn */ public StrColumn getPdbId() { return delegate.getColumn("pdb_id", DelegatingStrColumn::new); } /** * The author provided chain id. * @return StrColumn */ public StrColumn getAuthAsymId() { return delegate.getColumn("auth_asym_id", DelegatingStrColumn::new); } /** * The author provided compound ID (residue name). * @return StrColumn */ public StrColumn getAuthCompId() { return delegate.getColumn("auth_comp_id", DelegatingStrColumn::new); } /** * The author provided residue number. * @return StrColumn */ public StrColumn getAuthSeqId() { return delegate.getColumn("auth_seq_id", DelegatingStrColumn::new); } /** * Author provided alternate location identifier. * @return StrColumn */ public StrColumn getLabelAltId() { return delegate.getColumn("label_alt_id", DelegatingStrColumn::new); } /** * The PDB insertion code. * @return StrColumn */ public StrColumn getLabelInsCode() { return delegate.getColumn("label_ins_code", DelegatingStrColumn::new); } /** * The Real Space electron density Correlation Coefficient for the * residue. It is defined as * RSCC=(<xy>-<x><y>)/[sqrt(<x**2>-<x>**2)*sqrt(<y**2>-<y>**2)] * where x is the observed density from the (2mFo-DFc) map and y is the * calculated density from the Fc map * @return FloatColumn */ public FloatColumn getRSCC() { return delegate.getColumn("RSCC", DelegatingFloatColumn::new); } /** * The Real space Rfactor (RSR) for the residue. It is defined as * RSR=sum(|x-y|/x+y|) which is the summation over all grid points * around the residue, where x is the observed density from the * (2mFo-DFc) map and y is the calculated density from the Fc map. * @return FloatColumn */ public FloatColumn getRSR() { return delegate.getColumn("RSR", DelegatingFloatColumn::new); } /** * The weighted Real Space Rfactor (defined as RSR/RSCC) for the residue. * @return FloatColumn */ public FloatColumn getWeightedRSR() { return delegate.getColumn("weighted_RSR", DelegatingFloatColumn::new); } /** * Zscore of the Real Space Rfactor (RSRZ) for the residue. It is defined * as (RSR-<RSR>)/sigma_RSR, where <RSR> and sigma_RSR are for the whole map, * RSR is for the residue. * @return FloatColumn */ public FloatColumn getRSRZ() { return delegate.getColumn("RSRZ", DelegatingFloatColumn::new); } /** * Zscore of weighted Real Space Rfactor for the residue. It is defined as * (wRSR-<wRSR>)/sigma_wRSR, where <wRSR> and sigma_wRSR are for the whole map, * wRSR is for the residue. * @return FloatColumn */ public FloatColumn getWeightedRSRZ() { return delegate.getColumn("weighted_RSRZ", DelegatingFloatColumn::new); } /** * The occupancy weighted average isotropic B factors for the residue. * It is defined as (SUM B*Q)/(SUM Q), where B is the isotropic B factor * for each atom and Q is the occupancy. * @return FloatColumn */ public FloatColumn getBisoMean() { return delegate.getColumn("Biso_mean", DelegatingFloatColumn::new); } /** * The averaged occupancy for the residue. * @return FloatColumn */ public FloatColumn getOccupancyMean() { return delegate.getColumn("occupancy_mean", DelegatingFloatColumn::new); } /** * The Real Space electron density Correlation Coefficient for the main chain atoms. * @return FloatColumn */ public FloatColumn getRSCCMainChain() { return delegate.getColumn("RSCC_main_chain", DelegatingFloatColumn::new); } /** * The Real space Rfactor (RSR) for the main chain atoms. * @return FloatColumn */ public FloatColumn getRSRMainChain() { return delegate.getColumn("RSR_main_chain", DelegatingFloatColumn::new); } /** * The weighted Real Space Rfactor (RSR/RSCC) for the main chain atoms. * @return FloatColumn */ public FloatColumn getWRSRMainChain() { return delegate.getColumn("wRSR_main_chain", DelegatingFloatColumn::new); } /** * Zscore of the Real Space Rfactor (RSRZ) for the main chain atoms. * @return FloatColumn */ public FloatColumn getRSRZMainChain() { return delegate.getColumn("RSRZ_main_chain", DelegatingFloatColumn::new); } /** * Zscore of weighted Real Space Rfactor (RSR/RSCC) for the main chain atoms. * @return FloatColumn */ public FloatColumn getWRSRZMainChain() { return delegate.getColumn("wRSRZ_main_chain", DelegatingFloatColumn::new); } /** * The occupancy weighted average isotropic B factors for the main chain atoms. * @return FloatColumn */ public FloatColumn getBisoMeanMainChain() { return delegate.getColumn("Biso_mean_main_chain", DelegatingFloatColumn::new); } /** * The averaged occupancy forthe main chain atoms. * @return FloatColumn */ public FloatColumn getOccupancyMeanMainChain() { return delegate.getColumn("occupancy_mean_main_chain", DelegatingFloatColumn::new); } /** * The Real Space electron density Correlation Coefficient for the side chain atoms. * @return FloatColumn */ public FloatColumn getRSCCSideChain() { return delegate.getColumn("RSCC_side_chain", DelegatingFloatColumn::new); } /** * The Real space Rfactor (RSR) for the side chain atoms. * @return FloatColumn */ public FloatColumn getRSRSideChain() { return delegate.getColumn("RSR_side_chain", DelegatingFloatColumn::new); } /** * The weighted Real Space Rfactor (RSR/RSCC) for the side chain atoms. * @return FloatColumn */ public FloatColumn getWRSRSideChain() { return delegate.getColumn("wRSR_side_chain", DelegatingFloatColumn::new); } /** * Zscore of the Real Space Rfactor (RSRZ) for the side chain atoms. * @return FloatColumn */ public FloatColumn getRSRZSideChain() { return delegate.getColumn("RSRZ_side_chain", DelegatingFloatColumn::new); } /** * Zscore of weighted Real Space Rfactor (RSR/RSCC) for the side chain atoms. * @return FloatColumn */ public FloatColumn getWRSRZSideChain() { return delegate.getColumn("wRSRZ_side_chain", DelegatingFloatColumn::new); } /** * The occupancy weighted average isotropic B factors for the side chain atoms. * @return FloatColumn */ public FloatColumn getBisoMeanSideChain() { return delegate.getColumn("Biso_mean_side_chain", DelegatingFloatColumn::new); } /** * The averaged occupancy forthe side chain atoms. * @return FloatColumn */ public FloatColumn getOccupancyMeanSideChain() { return delegate.getColumn("occupancy_mean_side_chain", DelegatingFloatColumn::new); } /** * The Real Space electron density Correlation Coefficient for the phosphate atoms. * @return FloatColumn */ public FloatColumn getRSCCPhosphateGroup() { return delegate.getColumn("RSCC_phosphate_group", DelegatingFloatColumn::new); } /** * The Real space Rfactor (RSR) for the phosphate atoms. * @return FloatColumn */ public FloatColumn getRSRPhosphateGroup() { return delegate.getColumn("RSR_phosphate_group", DelegatingFloatColumn::new); } /** * The weighted Real Space Rfactor (RSR/RSCC) for the phosphate atoms. * @return FloatColumn */ public FloatColumn getWRSRPhosphateGroup() { return delegate.getColumn("wRSR_phosphate_group", DelegatingFloatColumn::new); } /** * Zscore of the Real Space Rfactor (RSRZ) for the phosphate atoms. * @return FloatColumn */ public FloatColumn getRSRZPhosphateGroup() { return delegate.getColumn("RSRZ_phosphate_group", DelegatingFloatColumn::new); } /** * Zscore of weighted Real Space Rfactor (RSR/RSCC) for the phosphate atoms. * @return FloatColumn */ public FloatColumn getWRSRZPhosphateGroup() { return delegate.getColumn("wRSRZ_phosphate_group", DelegatingFloatColumn::new); } /** * The occupancy weighted average isotropic B factors for the phosphate atoms. * @return FloatColumn */ public FloatColumn getBisoMeanPhosphateGroup() { return delegate.getColumn("Biso_mean_phosphate_group", DelegatingFloatColumn::new); } /** * The averaged occupancy forthe phosphate atoms. * @return FloatColumn */ public FloatColumn getOccupancyMeanPhosphateGroup() { return delegate.getColumn("occupancy_mean_phosphate_group", DelegatingFloatColumn::new); } /** * Defined in sfcheck (displacement/sigma_of_displacement). * Displacement of atoms from electron density is estimated from the * difference (Fobs - Fcal) map. The displacement vector is the ratio * of the gradient of difference density to the curvature. The amplitude * of the displacement vector is an indicator of the positional error. * @return FloatColumn */ public FloatColumn getShift() { return delegate.getColumn("shift", DelegatingFloatColumn::new); } /** * The same as _pdbx_dcc_map.density_shift, but it is for main chain. * @return FloatColumn */ public FloatColumn getShiftMainChain() { return delegate.getColumn("shift_main_chain", DelegatingFloatColumn::new); } /** * The same as _pdbx_dcc_map.density_shift, but it is for side chain. * @return FloatColumn */ public FloatColumn getShiftSideChain() { return delegate.getColumn("shift_side_chain", DelegatingFloatColumn::new); } /** * Defined in sfcheck. It is the product of the (2Fobs-Fcal) electron * density values for the backbone atoms N, CA and C, and in the case of * RNA/DNA, for P, O5', C5', C3', O3'. Low values of this index indicate * breaks in the backbone electron density which may be due to flexibility * of the chain or incorrect tracing. * @return FloatColumn */ public FloatColumn getDensityConnectivity() { return delegate.getColumn("density_connectivity", DelegatingFloatColumn::new); } /** * Defined in sfcheck. It is the mean density of the main chain atoms * divided by the mean density of the map. * @return FloatColumn */ public FloatColumn getDensityIndexMainChain() { return delegate.getColumn("density_index_main_chain", DelegatingFloatColumn::new); } /** * Defined in sfcheck. It is the mean density of the side chain atoms * divided by the mean density of the map. * @return FloatColumn */ public FloatColumn getDensityIndexSideChain() { return delegate.getColumn("density_index_side_chain", DelegatingFloatColumn::new); } /** * The real space difference density Z score * (defined as Delta_rho/sigma(Delta_rho)) from Tickle (2012). It is * related to the model accuracy. RSZD>3, significant extra positive * density around the residue; RSZD<-3, significant extra negative * density around the residue. * @return FloatColumn */ public FloatColumn getRSZD() { return delegate.getColumn("RSZD", DelegatingFloatColumn::new); } /** * The real space observed density Z score (defined as <rho_obs>/sigma(Delta_rho)) * from Tickle (2012). It is related to the model precision (B factors). * Small or large value means weak or strong density for the residue. * @return FloatColumn */ public FloatColumn getRSZO() { return delegate.getColumn("RSZO", DelegatingFloatColumn::new); } /** * The Zscore of RSZO (or the Zscore of <rho_obs>/sigma(Delta_rho)). * @return FloatColumn */ public FloatColumn getRSZOZscore() { return delegate.getColumn("RSZO_Zscore", DelegatingFloatColumn::new); } /** * It is the Ligand Local Density Function defined as the * (<RsR>_local - RsR_Ligand)/sigma_RsR, where <RsR>_local is the * mean RSR of polymer residues in 5 angstroms (including the * crystallographic symmetry) surrounding the ligand, and sigma_RsR * is sigma value calculated from the surrounding residues. * @return FloatColumn */ public FloatColumn getLLDF() { return delegate.getColumn("LLDF", DelegatingFloatColumn::new); } /** * The same as _pdbx_dcc_map.RSZD, use for the main chain atoms. * @return FloatColumn */ public FloatColumn getRSZDMainChain() { return delegate.getColumn("RSZD_main_chain", DelegatingFloatColumn::new); } /** * The same as _pdbx_dcc_map.RSZO, use for the main chain atoms. * @return FloatColumn */ public FloatColumn getRSZOMainChain() { return delegate.getColumn("RSZO_main_chain", DelegatingFloatColumn::new); } /** * The same as _pdbx_dcc_map.RSZD, use for the side chain atoms. * @return FloatColumn */ public FloatColumn getRSZDSideChain() { return delegate.getColumn("RSZD_side_chain", DelegatingFloatColumn::new); } /** * The same as _pdbx_dcc_map.RSZO, use for the side chain atoms. * @return FloatColumn */ public FloatColumn getRSZOSideChain() { return delegate.getColumn("RSZO_side_chain", DelegatingFloatColumn::new); } /** * The same as _pdbx_dcc_map.RSZD, use for the phosphate atoms of * nucleic acids. * @return FloatColumn */ public FloatColumn getRSZDPhosphateGroup() { return delegate.getColumn("RSZD_phosphate_group", DelegatingFloatColumn::new); } /** * The same as _pdbx_dcc_map.RSZO, use for the phosphate atoms of * nucleic acids. * @return FloatColumn */ public FloatColumn getRSZOPhosphateGroup() { return delegate.getColumn("RSZO_phosphate_group", DelegatingFloatColumn::new); } /** * The value indicates any problems with this group of atoms. If given * as 'd', it means there is problem of local model accuracy. If given * as 'w', it means weak density (there is problem of local model * precision). If given as 'dw', both then problems exist. * @return StrColumn */ public StrColumn getQualityIndicator() { return delegate.getColumn("quality_indicator", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxDccMapman.java000066400000000000000000000022041476632315300311210ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the category record details from the output of mapman * used by the DCC program. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxDccMapman extends DelegatingCategory { public PdbxDccMapman(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "pdbid": return getPdbid(); case "details": return getDetails(); default: return new DelegatingColumn(column); } } /** * The PDB id code. * @return StrColumn */ public StrColumn getPdbid() { return delegate.getColumn("pdbid", DelegatingStrColumn::new); } /** * The details of the use of mapman by the DCC program. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxDccRsccMapman.java000066400000000000000000000117071476632315300317440ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in this category record residual map properties such as * correlation, real space Rfactors and the Zscore calculated from * refmac and mapman. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxDccRsccMapman extends DelegatingCategory { public PdbxDccRsccMapman(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "model_id": return getModelId(); case "pdb_id": return getPdbId(); case "auth_asym_id": return getAuthAsymId(); case "auth_comp_id": return getAuthCompId(); case "auth_seq_id": return getAuthSeqId(); case "label_alt_id": return getLabelAltId(); case "label_ins_code": return getLabelInsCode(); case "correlation": return getCorrelation(); case "real_space_R": return getRealSpaceR(); case "weighted_real_space_R": return getWeightedRealSpaceR(); case "real_space_Zscore": return getRealSpaceZscore(); case "Biso_mean": return getBisoMean(); case "occupancy_mean": return getOccupancyMean(); case "flag": return getFlag(); default: return new DelegatingColumn(column); } } /** * The ordered number in the output list. * @return IntColumn */ public IntColumn getId() { return delegate.getColumn("id", DelegatingIntColumn::new); } /** * The component model identifier for this analysis. * @return StrColumn */ public StrColumn getModelId() { return delegate.getColumn("model_id", DelegatingStrColumn::new); } /** * The PDB id code. * @return StrColumn */ public StrColumn getPdbId() { return delegate.getColumn("pdb_id", DelegatingStrColumn::new); } /** * The author provided chain id. * @return StrColumn */ public StrColumn getAuthAsymId() { return delegate.getColumn("auth_asym_id", DelegatingStrColumn::new); } /** * The author provided compound ID (residue name). * @return StrColumn */ public StrColumn getAuthCompId() { return delegate.getColumn("auth_comp_id", DelegatingStrColumn::new); } /** * The author provided residue number. * @return StrColumn */ public StrColumn getAuthSeqId() { return delegate.getColumn("auth_seq_id", DelegatingStrColumn::new); } /** * The author provided alternate location identifier. * @return StrColumn */ public StrColumn getLabelAltId() { return delegate.getColumn("label_alt_id", DelegatingStrColumn::new); } /** * PDB insertion code. * @return StrColumn */ public StrColumn getLabelInsCode() { return delegate.getColumn("label_ins_code", DelegatingStrColumn::new); } /** * The real space electron density correlation coefficient (RSCC) * for the residue. * @return FloatColumn */ public FloatColumn getCorrelation() { return delegate.getColumn("correlation", DelegatingFloatColumn::new); } /** * The Real Space Rfactor (RSR) for the residue. * @return FloatColumn */ public FloatColumn getRealSpaceR() { return delegate.getColumn("real_space_R", DelegatingFloatColumn::new); } /** * The weighted Real Space Rfactor (RSR/RSCC) for the residue. * @return FloatColumn */ public FloatColumn getWeightedRealSpaceR() { return delegate.getColumn("weighted_real_space_R", DelegatingFloatColumn::new); } /** * The Zscore of the Real Space Rfactor (RSRZ) for the residue. * @return FloatColumn */ public FloatColumn getRealSpaceZscore() { return delegate.getColumn("real_space_Zscore", DelegatingFloatColumn::new); } /** * The occupancy weighted average isotropic B factors for the residue. * @return FloatColumn */ public FloatColumn getBisoMean() { return delegate.getColumn("Biso_mean", DelegatingFloatColumn::new); } /** * The average occupancy for the residue. * @return FloatColumn */ public FloatColumn getOccupancyMean() { return delegate.getColumn("occupancy_mean", DelegatingFloatColumn::new); } /** * Residue with density problem will be flagged as P. * @return StrColumn */ public StrColumn getFlag() { return delegate.getColumn("flag", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxDccRsccMapmanOverall.java000066400000000000000000000044741476632315300332740ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the category record overall map properties such * as correlation, real space Rfactors and the Zscore calculated * from refmac and mapman. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxDccRsccMapmanOverall extends DelegatingCategory { public PdbxDccRsccMapmanOverall(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "pdbid": return getPdbid(); case "correlation": return getCorrelation(); case "correlation_sigma": return getCorrelationSigma(); case "real_space_R": return getRealSpaceR(); case "real_space_R_sigma": return getRealSpaceRSigma(); default: return new DelegatingColumn(column); } } /** * The PDB id code. * @return StrColumn */ public StrColumn getPdbid() { return delegate.getColumn("pdbid", DelegatingStrColumn::new); } /** * The overall real space electron density correlation coefficient * (RSCC) for the structure. * @return FloatColumn */ public FloatColumn getCorrelation() { return delegate.getColumn("correlation", DelegatingFloatColumn::new); } /** * The overall standard deviation of the real space electron density * correlation coefficient (RSCC) for the structure. * @return FloatColumn */ public FloatColumn getCorrelationSigma() { return delegate.getColumn("correlation_sigma", DelegatingFloatColumn::new); } /** * The overall Real Space Rfactor (RSR) for the structure. * @return FloatColumn */ public FloatColumn getRealSpaceR() { return delegate.getColumn("real_space_R", DelegatingFloatColumn::new); } /** * The overall standard deviation of the Real Space Rfactor (RSR) * for the structure. * @return FloatColumn */ public FloatColumn getRealSpaceRSigma() { return delegate.getColumn("real_space_R_sigma", DelegatingFloatColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxDepositGroup.java000066400000000000000000000036111476632315300317250ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the pdbx_deposit_group category provide identifiers * and related information for groups of entries deposited in a collection. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxDepositGroup extends DelegatingCategory { public PdbxDepositGroup(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "group_id": return getGroupId(); case "group_title": return getGroupTitle(); case "group_description": return getGroupDescription(); case "group_type": return getGroupType(); default: return new DelegatingColumn(column); } } /** * A unique identifier for a group of entries deposited as a collection. * @return StrColumn */ public StrColumn getGroupId() { return delegate.getColumn("group_id", DelegatingStrColumn::new); } /** * A title to describe the group of entries deposited in the collection. * @return StrColumn */ public StrColumn getGroupTitle() { return delegate.getColumn("group_title", DelegatingStrColumn::new); } /** * A description of the contents of entries in the collection. * @return StrColumn */ public StrColumn getGroupDescription() { return delegate.getColumn("group_description", DelegatingStrColumn::new); } /** * Text to describe a grouping of entries in multiple collections * @return StrColumn */ public StrColumn getGroupType() { return delegate.getColumn("group_type", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxDepositGroupIndex.java000066400000000000000000000100251476632315300327120ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the pdbx_deposit_group_index category provides details * about the individual data files in the collection of deposited entries. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxDepositGroupIndex extends DelegatingCategory { public PdbxDepositGroupIndex(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "group_id": return getGroupId(); case "ordinal_id": return getOrdinalId(); case "dep_set_id": return getDepSetId(); case "pdb_id_code": return getPdbIdCode(); case "group_file_name": return getGroupFileName(); case "group_file_timestamp": return getGroupFileTimestamp(); case "auth_file_label": return getAuthFileLabel(); case "auth_file_content_type": return getAuthFileContentType(); case "auth_file_format_type": return getAuthFileFormatType(); case "auth_file_name": return getAuthFileName(); case "auth_file_size": return getAuthFileSize(); default: return new DelegatingColumn(column); } } /** * A unique identifier for a group of entries deposited as a collection. * @return StrColumn */ public StrColumn getGroupId() { return delegate.getColumn("group_id", DelegatingStrColumn::new); } /** * A unique identifier for the index entry within the deposition group. * @return IntColumn */ public IntColumn getOrdinalId() { return delegate.getColumn("ordinal_id", DelegatingIntColumn::new); } /** * An internal identifier for a deposited data set. * @return StrColumn */ public StrColumn getDepSetId() { return delegate.getColumn("dep_set_id", DelegatingStrColumn::new); } /** * A PDB accession code. * @return StrColumn */ public StrColumn getPdbIdCode() { return delegate.getColumn("pdb_id_code", DelegatingStrColumn::new); } /** * A file name of the group of collected structures. * @return StrColumn */ public StrColumn getGroupFileName() { return delegate.getColumn("group_file_name", DelegatingStrColumn::new); } /** * A file timestamp of the group of collected structures. * @return StrColumn */ public StrColumn getGroupFileTimestamp() { return delegate.getColumn("group_file_timestamp", DelegatingStrColumn::new); } /** * A contributor label for this data file within the collection. * @return StrColumn */ public StrColumn getAuthFileLabel() { return delegate.getColumn("auth_file_label", DelegatingStrColumn::new); } /** * The data content type for this data file within the collection. * @return StrColumn */ public StrColumn getAuthFileContentType() { return delegate.getColumn("auth_file_content_type", DelegatingStrColumn::new); } /** * The data format for this data file within the collection. * @return StrColumn */ public StrColumn getAuthFileFormatType() { return delegate.getColumn("auth_file_format_type", DelegatingStrColumn::new); } /** * The file name for this data file within the collection. * @return StrColumn */ public StrColumn getAuthFileName() { return delegate.getColumn("auth_file_name", DelegatingStrColumn::new); } /** * The file size (bytes) for this data file within the collection. * @return IntColumn */ public IntColumn getAuthFileSize() { return delegate.getColumn("auth_file_size", DelegatingIntColumn::new); } }PdbxDepositionMessageFileReference.java000066400000000000000000000061251476632315300352660ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mmpackage org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_DEPOSITION_MESSAGE_FILE_REFERENCE category record details of * files references associated with messages defined in the PDBX_DEPOSITION_MESSAGE_INFO * data category. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxDepositionMessageFileReference extends DelegatingCategory { public PdbxDepositionMessageFileReference(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "ordinal": return getOrdinal(); case "deposition_data_set_id": return getDepositionDataSetId(); case "message_id": return getMessageId(); case "content_type": return getContentType(); case "content_format": return getContentFormat(); case "partition_number": return getPartitionNumber(); case "version_id": return getVersionId(); case "storage_type": return getStorageType(); default: return new DelegatingColumn(column); } } /** * Ordinal index for the each file reference. * @return IntColumn */ public IntColumn getOrdinal() { return delegate.getColumn("ordinal", DelegatingIntColumn::new); } /** * The internal identifier assigned to each deposition. * @return StrColumn */ public StrColumn getDepositionDataSetId() { return delegate.getColumn("deposition_data_set_id", DelegatingStrColumn::new); } /** * The internal identifier assigned to each message. * @return StrColumn */ public StrColumn getMessageId() { return delegate.getColumn("message_id", DelegatingStrColumn::new); } /** * The content type of the referenced data file. * @return StrColumn */ public StrColumn getContentType() { return delegate.getColumn("content_type", DelegatingStrColumn::new); } /** * The content format of the referenced data file. * @return StrColumn */ public StrColumn getContentFormat() { return delegate.getColumn("content_format", DelegatingStrColumn::new); } /** * The partition number of the referenced data file. * @return StrColumn */ public StrColumn getPartitionNumber() { return delegate.getColumn("partition_number", DelegatingStrColumn::new); } /** * The version identifier of the referenced data file. * @return StrColumn */ public StrColumn getVersionId() { return delegate.getColumn("version_id", DelegatingStrColumn::new); } /** * The storate type of the referenced data file. * @return StrColumn */ public StrColumn getStorageType() { return delegate.getColumn("storage_type", DelegatingStrColumn::new); } }PdbxDepositionMessageInfo.java000066400000000000000000000100431476632315300334550ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mmpackage org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_DEPOSITION_MESSAGE_INFO category record internal messages * within the depositon and annotation system. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxDepositionMessageInfo extends DelegatingCategory { public PdbxDepositionMessageInfo(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "ordinal": return getOrdinal(); case "deposition_data_set_id": return getDepositionDataSetId(); case "message_id": return getMessageId(); case "timestamp": return getTimestamp(); case "sender": return getSender(); case "content_type": return getContentType(); case "content_value": return getContentValue(); case "parent_message_id": return getParentMessageId(); case "message_subject": return getMessageSubject(); case "message_text": return getMessageText(); case "message_type": return getMessageType(); case "send_status": return getSendStatus(); default: return new DelegatingColumn(column); } } /** * Ordinal index for the each message. * @return IntColumn */ public IntColumn getOrdinal() { return delegate.getColumn("ordinal", DelegatingIntColumn::new); } /** * The internal identifier assigned to each deposition. * @return StrColumn */ public StrColumn getDepositionDataSetId() { return delegate.getColumn("deposition_data_set_id", DelegatingStrColumn::new); } /** * The internal identifier assigned to each message. * @return StrColumn */ public StrColumn getMessageId() { return delegate.getColumn("message_id", DelegatingStrColumn::new); } /** * A the date and time of message creation. * @return StrColumn */ public StrColumn getTimestamp() { return delegate.getColumn("timestamp", DelegatingStrColumn::new); } /** * A the message creator. * @return StrColumn */ public StrColumn getSender() { return delegate.getColumn("sender", DelegatingStrColumn::new); } /** * A the message content type or class. * @return StrColumn */ public StrColumn getContentType() { return delegate.getColumn("content_type", DelegatingStrColumn::new); } /** * A the specific value of the content type or class * @return StrColumn */ public StrColumn getContentValue() { return delegate.getColumn("content_value", DelegatingStrColumn::new); } /** * The identifier of the parent message or the message to which the current message responds. * @return StrColumn */ public StrColumn getParentMessageId() { return delegate.getColumn("parent_message_id", DelegatingStrColumn::new); } /** * The subject text of the message. * @return StrColumn */ public StrColumn getMessageSubject() { return delegate.getColumn("message_subject", DelegatingStrColumn::new); } /** * The body of the message. * @return StrColumn */ public StrColumn getMessageText() { return delegate.getColumn("message_text", DelegatingStrColumn::new); } /** * The message type. * @return StrColumn */ public StrColumn getMessageType() { return delegate.getColumn("message_type", DelegatingStrColumn::new); } /** * The message status. * @return StrColumn */ public StrColumn getSendStatus() { return delegate.getColumn("send_status", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxDepuiEntityFeatures.java000066400000000000000000000030171476632315300332430ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_DEPUI_ENTITY_FEATURES category record status * details related to the features of individual entities. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxDepuiEntityFeatures extends DelegatingCategory { public PdbxDepuiEntityFeatures(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "dep_dataset_id": return getDepDatasetId(); case "entity_id": return getEntityId(); case "type": return getType(); default: return new DelegatingColumn(column); } } /** * The internal identifier assigned to each deposition. * @return StrColumn */ public StrColumn getDepDatasetId() { return delegate.getColumn("dep_dataset_id", DelegatingStrColumn::new); } /** * A reference to the _entity.id in the ENTITY category * @return StrColumn */ public StrColumn getEntityId() { return delegate.getColumn("entity_id", DelegatingStrColumn::new); } /** * A flag to indicate the molecule class for the entity. * @return StrColumn */ public StrColumn getType() { return delegate.getColumn("type", DelegatingStrColumn::new); } }PdbxDepuiEntityStatusFlags.java000066400000000000000000000037241476632315300336530ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mmpackage org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_DEPUI_ENTITY_STATUS_FLAGS category record status * details related to individual entities. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxDepuiEntityStatusFlags extends DelegatingCategory { public PdbxDepuiEntityStatusFlags(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "dep_dataset_id": return getDepDatasetId(); case "entity_id": return getEntityId(); case "has_mutation": return getHasMutation(); case "sample_xyz_sequence_alignments_valid": return getSampleXyzSequenceAlignmentsValid(); default: return new DelegatingColumn(column); } } /** * The internal identifier assigned to each deposition. * @return StrColumn */ public StrColumn getDepDatasetId() { return delegate.getColumn("dep_dataset_id", DelegatingStrColumn::new); } /** * A reference to the _entity.id in the ENTITY_POLY category * @return StrColumn */ public StrColumn getEntityId() { return delegate.getColumn("entity_id", DelegatingStrColumn::new); } /** * A flag to indicate that the entity has a mutation. * @return StrColumn */ public StrColumn getHasMutation() { return delegate.getColumn("has_mutation", DelegatingStrColumn::new); } /** * A flag to indicate that sample and coordinate sequence alignments is valid for this entity * @return StrColumn */ public StrColumn getSampleXyzSequenceAlignmentsValid() { return delegate.getColumn("sample_xyz_sequence_alignments_valid", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxDepuiEntryDetails.java000066400000000000000000000105171476632315300327020ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_DEPUI_ENTRY_DETAILS category record * information required to identify the depositor and route * deposition to an appropriate processing site. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxDepuiEntryDetails extends DelegatingCategory { public PdbxDepuiEntryDetails(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "dep_dataset_id": return getDepDatasetId(); case "wwpdb_site_id": return getWwpdbSiteId(); case "experimental_methods": return getExperimentalMethods(); case "requested_accession_types": return getRequestedAccessionTypes(); case "validated_contact_email": return getValidatedContactEmail(); case "validated_identifier_ORCID": return getValidatedIdentifierORCID(); case "country": return getCountry(); case "structural_genomics_flag": return getStructuralGenomicsFlag(); case "related_database_name": return getRelatedDatabaseName(); case "related_database_code": return getRelatedDatabaseCode(); case "replace_pdb_id": return getReplacePdbId(); default: return new DelegatingColumn(column); } } /** * The internal identifier assigned to each deposition. * @return StrColumn */ public StrColumn getDepDatasetId() { return delegate.getColumn("dep_dataset_id", DelegatingStrColumn::new); } /** * The wwPDB internal site configuration identifier. * @return StrColumn */ public StrColumn getWwpdbSiteId() { return delegate.getColumn("wwpdb_site_id", DelegatingStrColumn::new); } /** * Comma separated list of supported experimental methods. * @return StrColumn */ public StrColumn getExperimentalMethods() { return delegate.getColumn("experimental_methods", DelegatingStrColumn::new); } /** * Comma separated list of requested accession code types. * @return StrColumn */ public StrColumn getRequestedAccessionTypes() { return delegate.getColumn("requested_accession_types", DelegatingStrColumn::new); } /** * The validated contact e-mail address for the correponding depositor. * @return StrColumn */ public StrColumn getValidatedContactEmail() { return delegate.getColumn("validated_contact_email", DelegatingStrColumn::new); } /** * The validated contact Open Researcher and Contributor ID (ORCID). * @return StrColumn */ public StrColumn getValidatedIdentifierORCID() { return delegate.getColumn("validated_identifier_ORCID", DelegatingStrColumn::new); } /** * The country/region location of the institution submitting the deposition. * @return StrColumn */ public StrColumn getCountry() { return delegate.getColumn("country", DelegatingStrColumn::new); } /** * A flag to indicate the that the deposition is a contribution from a structural genomics project. * @return StrColumn */ public StrColumn getStructuralGenomicsFlag() { return delegate.getColumn("structural_genomics_flag", DelegatingStrColumn::new); } /** * The name of the database associated with the related database code. * @return StrColumn */ public StrColumn getRelatedDatabaseName() { return delegate.getColumn("related_database_name", DelegatingStrColumn::new); } /** * A database code closely related to the current deposition. * @return StrColumn */ public StrColumn getRelatedDatabaseCode() { return delegate.getColumn("related_database_code", DelegatingStrColumn::new); } /** * The PDB ID code of the entry that is superseded by this entry. * @return StrColumn */ public StrColumn getReplacePdbId() { return delegate.getColumn("replace_pdb_id", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxDepuiStatusFlags.java000066400000000000000000000233541476632315300325360ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_DEPUI_STATUS_FLAGS category record status * details used to maintain state within the wwPDB deposition system. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxDepuiStatusFlags extends DelegatingCategory { public PdbxDepuiStatusFlags(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "dep_dataset_id": return getDepDatasetId(); case "primary_citation_status": return getPrimaryCitationStatus(); case "corresponding_author_status": return getCorrespondingAuthorStatus(); case "reference_citation_status": return getReferenceCitationStatus(); case "is_grant_funded": return getIsGrantFunded(); case "has_ncs_data": return getHasNcsData(); case "prediction_target": return getPredictionTarget(); case "has_helical_symmetry": return getHasHelicalSymmetry(); case "has_point_symmetry": return getHasPointSymmetry(); case "has_cyclic_symmetry": return getHasCyclicSymmetry(); case "has_accepted_terms_and_conditions": return getHasAcceptedTermsAndConditions(); case "has_viewed_validation_report": return getHasViewedValidationReport(); case "validated_model_file_name": return getValidatedModelFileName(); case "merge_prior_model_file_name": return getMergePriorModelFileName(); case "merge_replace_model_file_name": return getMergeReplaceModelFileName(); case "merge_output_model_file_name": return getMergeOutputModelFileName(); case "is_ligand_processing_complete": return getIsLigandProcessingComplete(); case "sample_xyz_sequence_alignments_valid": return getSampleXyzSequenceAlignmentsValid(); case "has_sas_data": return getHasSasData(); case "is_sas_deposited": return getIsSasDeposited(); case "use_sas_refine": return getUseSasRefine(); case "merged_fail": return getMergedFail(); case "post_rel_replacement_reason": return getPostRelReplacementReason(); case "post_rel_replacement_reason_details": return getPostRelReplacementReasonDetails(); case "has_accepted_assemblies": return getHasAcceptedAssemblies(); case "assembly_inferred": return getAssemblyInferred(); default: return new DelegatingColumn(column); } } /** * The internal identifier assigned to each deposition. * @return StrColumn */ public StrColumn getDepDatasetId() { return delegate.getColumn("dep_dataset_id", DelegatingStrColumn::new); } /** * A flag to indicate status about primary citation data. * @return StrColumn */ public StrColumn getPrimaryCitationStatus() { return delegate.getColumn("primary_citation_status", DelegatingStrColumn::new); } /** * A flag to indicate status about corresponding author data. * @return StrColumn */ public StrColumn getCorrespondingAuthorStatus() { return delegate.getColumn("corresponding_author_status", DelegatingStrColumn::new); } /** * A flag to indicate status about reference citation data. * @return StrColumn */ public StrColumn getReferenceCitationStatus() { return delegate.getColumn("reference_citation_status", DelegatingStrColumn::new); } /** * A flag to indicate that the deposition was grant funded. * @return StrColumn */ public StrColumn getIsGrantFunded() { return delegate.getColumn("is_grant_funded", DelegatingStrColumn::new); } /** * A flag to indicate that the deposition includes NCS data. * @return StrColumn */ public StrColumn getHasNcsData() { return delegate.getColumn("has_ncs_data", DelegatingStrColumn::new); } /** * A flag to indicate that this entry is a candidate prediction target. * @return StrColumn */ public StrColumn getPredictionTarget() { return delegate.getColumn("prediction_target", DelegatingStrColumn::new); } /** * A flag to indicate that this entry has helical symmetry * @return StrColumn */ public StrColumn getHasHelicalSymmetry() { return delegate.getColumn("has_helical_symmetry", DelegatingStrColumn::new); } /** * A flag to indicate that this entry has point symmetry * @return StrColumn */ public StrColumn getHasPointSymmetry() { return delegate.getColumn("has_point_symmetry", DelegatingStrColumn::new); } /** * A flag to indicate that this entry has cyclic symmetry * @return StrColumn */ public StrColumn getHasCyclicSymmetry() { return delegate.getColumn("has_cyclic_symmetry", DelegatingStrColumn::new); } /** * A flag to indicate the acceptance of wwPDB deposition and annotation terms and conditions. * @return StrColumn */ public StrColumn getHasAcceptedTermsAndConditions() { return delegate.getColumn("has_accepted_terms_and_conditions", DelegatingStrColumn::new); } /** * A flag to indicate the viewing the latest validation report. * @return StrColumn */ public StrColumn getHasViewedValidationReport() { return delegate.getColumn("has_viewed_validation_report", DelegatingStrColumn::new); } /** * The last validation report operation, the name of the model file last validated. * @return StrColumn */ public StrColumn getValidatedModelFileName() { return delegate.getColumn("validated_model_file_name", DelegatingStrColumn::new); } /** * For the last model merge operation, the name of the model file containing prior data for the current deposition session. * @return StrColumn */ public StrColumn getMergePriorModelFileName() { return delegate.getColumn("merge_prior_model_file_name", DelegatingStrColumn::new); } /** * For the last model merge operation, the name of the model file containing user provided replacement coordinate and model data. * @return StrColumn */ public StrColumn getMergeReplaceModelFileName() { return delegate.getColumn("merge_replace_model_file_name", DelegatingStrColumn::new); } /** * For the last model merge operation, the name of the model file containing output from the merge operation. * @return StrColumn */ public StrColumn getMergeOutputModelFileName() { return delegate.getColumn("merge_output_model_file_name", DelegatingStrColumn::new); } /** * A flag to indicate that ligand processing is complete * @return StrColumn */ public StrColumn getIsLigandProcessingComplete() { return delegate.getColumn("is_ligand_processing_complete", DelegatingStrColumn::new); } /** * A flag to indicate that all sample coordinate sequence alignments are valid. * @return StrColumn */ public StrColumn getSampleXyzSequenceAlignmentsValid() { return delegate.getColumn("sample_xyz_sequence_alignments_valid", DelegatingStrColumn::new); } /** * A flag to indicate whether the author has related SAXS/SANS data. * @return StrColumn */ public StrColumn getHasSasData() { return delegate.getColumn("has_sas_data", DelegatingStrColumn::new); } /** * A flag to indicate whether related SAXS/SANS data is already deposited elsewhere * @return StrColumn */ public StrColumn getIsSasDeposited() { return delegate.getColumn("is_sas_deposited", DelegatingStrColumn::new); } /** * A flag to indicate whether related SAXS/SANS data were used in refinement * @return StrColumn */ public StrColumn getUseSasRefine() { return delegate.getColumn("use_sas_refine", DelegatingStrColumn::new); } /** * A flag to indicate that merging of new coordinates has failed. * @return StrColumn */ public StrColumn getMergedFail() { return delegate.getColumn("merged_fail", DelegatingStrColumn::new); } /** * Records reason for author initiated coordinate replacement * @return StrColumn */ public StrColumn getPostRelReplacementReason() { return delegate.getColumn("post_rel_replacement_reason", DelegatingStrColumn::new); } /** * Records additional details for author initiated coordinate replacement * @return StrColumn */ public StrColumn getPostRelReplacementReasonDetails() { return delegate.getColumn("post_rel_replacement_reason_details", DelegatingStrColumn::new); } /** * A flag to indicate that depositor has accepted the presented assemblies. * @return StrColumn */ public StrColumn getHasAcceptedAssemblies() { return delegate.getColumn("has_accepted_assemblies", DelegatingStrColumn::new); } /** * A flag to indicate whether the assembly annotation has been inferred from a previously annotated entry. * @return StrColumn */ public StrColumn getAssemblyInferred() { return delegate.getColumn("assembly_inferred", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxDepuiUpload.java000066400000000000000000000057271476632315300315260ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_DEPUI_UPLOAD category record the * details of uploaded data files. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxDepuiUpload extends DelegatingCategory { public PdbxDepuiUpload(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "ordinal": return getOrdinal(); case "file_content_type": return getFileContentType(); case "file_type": return getFileType(); case "file_name": return getFileName(); case "file_size": return getFileSize(); case "valid_flag": return getValidFlag(); case "diagnostic_message": return getDiagnosticMessage(); case "sequence_align": return getSequenceAlign(); default: return new DelegatingColumn(column); } } /** * Ordinal identifier for each update record. * @return IntColumn */ public IntColumn getOrdinal() { return delegate.getColumn("ordinal", DelegatingIntColumn::new); } /** * The content type of the uploaded file. * @return StrColumn */ public StrColumn getFileContentType() { return delegate.getColumn("file_content_type", DelegatingStrColumn::new); } /** * The internal file type of the uploaded file. * @return StrColumn */ public StrColumn getFileType() { return delegate.getColumn("file_type", DelegatingStrColumn::new); } /** * The name of the uploaded file. * @return StrColumn */ public StrColumn getFileName() { return delegate.getColumn("file_name", DelegatingStrColumn::new); } /** * The size of the uploaded file in bytes. * @return IntColumn */ public IntColumn getFileSize() { return delegate.getColumn("file_size", DelegatingIntColumn::new); } /** * A flag to indicate if the uploaded data is satisfies a * preliminary validation criteria. * @return StrColumn */ public StrColumn getValidFlag() { return delegate.getColumn("valid_flag", DelegatingStrColumn::new); } /** * Text of any diagnostic messages asssociated with the upload processing * of the input data. * @return StrColumn */ public StrColumn getDiagnosticMessage() { return delegate.getColumn("diagnostic_message", DelegatingStrColumn::new); } /** * Some text data item related sequene alignment. * @return StrColumn */ public StrColumn getSequenceAlign() { return delegate.getColumn("sequence_align", DelegatingStrColumn::new); } }PdbxDepuiValidationStatusFlags.java000066400000000000000000000064061476632315300344710ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mmpackage org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_DEPUI_VALIDATION_STATUS_FLAGS category record status * details that assess the status of selected validation diagnostics. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxDepuiValidationStatusFlags extends DelegatingCategory { public PdbxDepuiValidationStatusFlags(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "dep_dataset_id": return getDepDatasetId(); case "residual_B_factors_flag": return getResidualBFactorsFlag(); case "occupancy_outliers_low": return getOccupancyOutliersLow(); case "occupancy_outliers_high": return getOccupancyOutliersHigh(); case "adp_outliers_low": return getAdpOutliersLow(); case "solvent_outliers": return getSolventOutliers(); case "tls_no_aniso": return getTlsNoAniso(); case "adp_outliers_zero": return getAdpOutliersZero(); default: return new DelegatingColumn(column); } } /** * The internal identifier assigned to each deposition. * @return StrColumn */ public StrColumn getDepDatasetId() { return delegate.getColumn("dep_dataset_id", DelegatingStrColumn::new); } /** * A flag to indicate if the uploaded data is contains residual B-values * @return StrColumn */ public StrColumn getResidualBFactorsFlag() { return delegate.getColumn("residual_B_factors_flag", DelegatingStrColumn::new); } /** * Count of atoms with occupancy values less than 0 * @return IntColumn */ public IntColumn getOccupancyOutliersLow() { return delegate.getColumn("occupancy_outliers_low", DelegatingIntColumn::new); } /** * Count of atoms with occupancy values greater than 1 * @return IntColumn */ public IntColumn getOccupancyOutliersHigh() { return delegate.getColumn("occupancy_outliers_high", DelegatingIntColumn::new); } /** * Count of atoms with ADP (B-values) values less than 0 * @return IntColumn */ public IntColumn getAdpOutliersLow() { return delegate.getColumn("adp_outliers_low", DelegatingIntColumn::new); } /** * Count of solvent atoms with anonalous positions. * @return IntColumn */ public IntColumn getSolventOutliers() { return delegate.getColumn("solvent_outliers", DelegatingIntColumn::new); } /** * A flag to indicate if the uploaded model has TLS records * but no anisotropic ones. * @return StrColumn */ public StrColumn getTlsNoAniso() { return delegate.getColumn("tls_no_aniso", DelegatingStrColumn::new); } /** * A flag to indicate if any isotropic B factors are zero. * @return StrColumn */ public StrColumn getAdpOutliersZero() { return delegate.getColumn("adp_outliers_zero", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxDiffrnBatch.java000066400000000000000000000062511476632315300314560ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_DIFFRN_BATCH category provide a * mechanism to describe common characteristics of a group of * reflections within the DIFFRN_REFLN category. * * This grouping can be due to reflections occuring on the * same image, within the same lattice, on the same * detector panel or a combination of these. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxDiffrnBatch extends DelegatingCategory { public PdbxDiffrnBatch(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "diffrn_id": return getDiffrnId(); case "cell_id": return getCellId(); case "wavelength_id": return getWavelengthId(); case "space_group_id": return getSpaceGroupId(); case "detector_id": return getDetectorId(); case "orientation_id": return getOrientationId(); default: return new DelegatingColumn(column); } } /** * The value of _pdbx_diffrn_batch.id must uniquely identify the * information associated with reflections in the DIFFRN_REFLN * category. * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * This data item is a pointer to _diffrn.id in the DIFFRN * category. * @return StrColumn */ public StrColumn getDiffrnId() { return delegate.getColumn("diffrn_id", DelegatingStrColumn::new); } /** * This data item is a pointer to _diffrn_cell.id in * the PDBX_DIFFRN_CELL category. * @return StrColumn */ public StrColumn getCellId() { return delegate.getColumn("cell_id", DelegatingStrColumn::new); } /** * This data item is a pointer to _diffrn_radiation_wavelength.id in * the DIFFRN_RADIATION_WAVELENGTH category. * @return StrColumn */ public StrColumn getWavelengthId() { return delegate.getColumn("wavelength_id", DelegatingStrColumn::new); } /** * This data item is a pointer to _space_group.id in * the SPACE_GROUP category. * @return StrColumn */ public StrColumn getSpaceGroupId() { return delegate.getColumn("space_group_id", DelegatingStrColumn::new); } /** * This data item is a pointer to _diffrn_detector.id in the * DIFFRN_DETECTOR category. * @return StrColumn */ public StrColumn getDetectorId() { return delegate.getColumn("detector_id", DelegatingStrColumn::new); } /** * This data item is a pointer to _pdbx_diffrn_orientation.id in the * PDBX_DIFFRN_ORIENTATION category. * @return StrColumn */ public StrColumn getOrientationId() { return delegate.getColumn("orientation_id", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxDiffrnBatchScan.java000066400000000000000000000032611476632315300322610ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_DIFFRN_BATCH_SCAN category provide a * mechanism to associate derived quantities * (PDBX_DIFFRACTION_BATCH category) with experimental * information about scans within the DIFFRN_SCAN * category. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxDiffrnBatchScan extends DelegatingCategory { public PdbxDiffrnBatchScan(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "batch_id": return getBatchId(); case "scan_id": return getScanId(); default: return new DelegatingColumn(column); } } /** * The value of _pdbx_diffrn_batch_scan.batch_id must * uniquely identify the association between the derived * quantities (PDBX_DIFFRN_BATCH category) and * experimental scan information (DIFFRN_SCAN category). * * This is a pointer into the PDBX_DIFFRN_BATCH category * (pdbx_diffrn_batch.id item). * @return StrColumn */ public StrColumn getBatchId() { return delegate.getColumn("batch_id", DelegatingStrColumn::new); } /** * The value of _pdbx_diffrn_batch_scan.scan_id is a * pointer to diffrn_scan.id in the experimental scan * information (DIFFRN_SCAN category). * @return StrColumn */ public StrColumn getScanId() { return delegate.getColumn("scan_id", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxDiffrnCell.java000066400000000000000000000112241476632315300313100ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_DIFFRN_CELL category record details about * a particular set of unit cell parameters. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxDiffrnCell extends DelegatingCategory { public PdbxDiffrnCell(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "angle_alpha": return getAngleAlpha(); case "angle_alpha_esd": return getAngleAlphaEsd(); case "angle_beta": return getAngleBeta(); case "angle_beta_esd": return getAngleBetaEsd(); case "angle_gamma": return getAngleGamma(); case "angle_gamma_esd": return getAngleGammaEsd(); case "length_a": return getLengthA(); case "length_a_esd": return getLengthAEsd(); case "length_b": return getLengthB(); case "length_b_esd": return getLengthBEsd(); case "length_c": return getLengthC(); case "length_c_esd": return getLengthCEsd(); default: return new DelegatingColumn(column); } } /** * The value of _pdbx_diffrn_cell.id must uniquely identify the * information associated with cell in the PDBX_DIFFRN_CELL * category. * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * Unit-cell angle alpha in degrees. * @return FloatColumn */ public FloatColumn getAngleAlpha() { return delegate.getColumn("angle_alpha", DelegatingFloatColumn::new); } /** * The standard uncertainty (estimated standard deviation) * of _pdbx_diffrn_cell.angle_alpha. * @return FloatColumn */ public FloatColumn getAngleAlphaEsd() { return delegate.getColumn("angle_alpha_esd", DelegatingFloatColumn::new); } /** * Unit-cell angle beta in degrees. * @return FloatColumn */ public FloatColumn getAngleBeta() { return delegate.getColumn("angle_beta", DelegatingFloatColumn::new); } /** * The standard uncertainty (estimated standard deviation) * of _pdbx_diffrn_cell.angle_beta. * @return FloatColumn */ public FloatColumn getAngleBetaEsd() { return delegate.getColumn("angle_beta_esd", DelegatingFloatColumn::new); } /** * Unit-cell angle gamma in degrees. * @return FloatColumn */ public FloatColumn getAngleGamma() { return delegate.getColumn("angle_gamma", DelegatingFloatColumn::new); } /** * The standard uncertainty (estimated standard deviation) * of _pdbx_diffrn_cell.angle_gamma. * @return FloatColumn */ public FloatColumn getAngleGammaEsd() { return delegate.getColumn("angle_gamma_esd", DelegatingFloatColumn::new); } /** * Unit-cell length a in angstroms. * @return FloatColumn */ public FloatColumn getLengthA() { return delegate.getColumn("length_a", DelegatingFloatColumn::new); } /** * The standard uncertainty (estimated standard deviation) * of _pdbx_diffrn_cell.length_a. * @return FloatColumn */ public FloatColumn getLengthAEsd() { return delegate.getColumn("length_a_esd", DelegatingFloatColumn::new); } /** * Unit-cell length b in angstroms. * @return FloatColumn */ public FloatColumn getLengthB() { return delegate.getColumn("length_b", DelegatingFloatColumn::new); } /** * The standard uncertainty (estimated standard deviation) * of _pdbx_diffrn_cell.length_b. * @return FloatColumn */ public FloatColumn getLengthBEsd() { return delegate.getColumn("length_b_esd", DelegatingFloatColumn::new); } /** * Unit-cell length c in angstroms. * @return FloatColumn */ public FloatColumn getLengthC() { return delegate.getColumn("length_c", DelegatingFloatColumn::new); } /** * The standard uncertainty (estimated standard deviation) * of _pdbx_diffrn_cell.length_c. * @return FloatColumn */ public FloatColumn getLengthCEsd() { return delegate.getColumn("length_c_esd", DelegatingFloatColumn::new); } }PdbxDiffrnDetectorPanelMapping.java000066400000000000000000000041221476632315300344160ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mmpackage org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_DIFFRN_DETECTOR_PANEL_MAPPING category provide * a mechanism to associate detector panel information with an actual * detector. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxDiffrnDetectorPanelMapping extends DelegatingCategory { public PdbxDiffrnDetectorPanelMapping(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "detector_id": return getDetectorId(); case "array_id": return getArrayId(); case "array_section_id": return getArraySectionId(); default: return new DelegatingColumn(column); } } /** * The value of _pdbx_diffrn_detector_panel_mapping.id must uniquely identify the * information associated with panels and detectors in the X, Y and Z * categories. * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * This data item is a pointer to _diffrn_detector.id in * the DIFFRN_DETECTOR category. * @return StrColumn */ public StrColumn getDetectorId() { return delegate.getColumn("detector_id", DelegatingStrColumn::new); } /** * This item is a pointer to _array_structure.id in the * ARRAY_STRUCTURE category. * @return StrColumn */ public StrColumn getArrayId() { return delegate.getColumn("array_id", DelegatingStrColumn::new); } /** * This item is a pointer to _array_structure_list_section.id in the * ARRAY_STRUCTURE_LIST_SECTION category. * @return StrColumn */ public StrColumn getArraySectionId() { return delegate.getColumn("array_section_id", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxDiffrnOrientation.java000066400000000000000000000125421476632315300327300ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_DIFFRN_ORIENTATION category record details about * a particular crystal orientation. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxDiffrnOrientation extends DelegatingCategory { public PdbxDiffrnOrientation(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "matrix[1][1]": return getMatrix11(); case "matrix[1][2]": return getMatrix12(); case "matrix[1][3]": return getMatrix13(); case "matrix[2][1]": return getMatrix21(); case "matrix[2][2]": return getMatrix22(); case "matrix[2][3]": return getMatrix23(); case "matrix[3][1]": return getMatrix31(); case "matrix[3][2]": return getMatrix32(); case "matrix[3][3]": return getMatrix33(); case "type": return getType(); default: return new DelegatingColumn(column); } } /** * The value of _pdbx_diffrn_orientation.id must uniquely identify the * orientation information associated with reflections in the DIFFRN_REFLN * category. * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * The elements of the 3x3 matrix that defines the * orientation of the reciprocal cell with respect to the * local right-handed coordinate system. See also * _pdbx_diffrn_orientation.type. * @return FloatColumn */ public FloatColumn getMatrix11() { return delegate.getColumn("matrix[1][1]", DelegatingFloatColumn::new); } /** * The elements of the 3x3 matrix that defines the * orientation of the reciprocal cell with respect to the * local right-handed coordinate system. See also * _pdbx_diffrn_orientation.type. * @return FloatColumn */ public FloatColumn getMatrix12() { return delegate.getColumn("matrix[1][2]", DelegatingFloatColumn::new); } /** * The elements of the 3x3 matrix that defines the * orientation of the reciprocal cell with respect to the * local right-handed coordinate system. See also * _pdbx_diffrn_orientation.type. * @return FloatColumn */ public FloatColumn getMatrix13() { return delegate.getColumn("matrix[1][3]", DelegatingFloatColumn::new); } /** * The elements of the 3x3 matrix that defines the * orientation of the reciprocal cell with respect to the * local right-handed coordinate system. See also * _pdbx_diffrn_orientation.type. * @return FloatColumn */ public FloatColumn getMatrix21() { return delegate.getColumn("matrix[2][1]", DelegatingFloatColumn::new); } /** * The elements of the 3x3 matrix that defines the * orientation of the reciprocal cell with respect to the * local right-handed coordinate system. See also * _pdbx_diffrn_orientation.type. * @return FloatColumn */ public FloatColumn getMatrix22() { return delegate.getColumn("matrix[2][2]", DelegatingFloatColumn::new); } /** * The elements of the 3x3 matrix that defines the * orientation of the reciprocal cell with respect to the * local right-handed coordinate system. See also * _pdbx_diffrn_orientation.type. * @return FloatColumn */ public FloatColumn getMatrix23() { return delegate.getColumn("matrix[2][3]", DelegatingFloatColumn::new); } /** * The elements of the 3x3 matrix that defines the * orientation of the reciprocal cell with respect to the * local right-handed coordinate system. See also * _pdbx_diffrn_orientation.type. * @return FloatColumn */ public FloatColumn getMatrix31() { return delegate.getColumn("matrix[3][1]", DelegatingFloatColumn::new); } /** * The elements of the 3x3 matrix that defines the * orientation of the reciprocal cell with respect to the * local right-handed coordinate system. See also * _pdbx_diffrn_orientation.type. * @return FloatColumn */ public FloatColumn getMatrix32() { return delegate.getColumn("matrix[3][2]", DelegatingFloatColumn::new); } /** * The elements of the 3x3 matrix that defines the * orientation of the reciprocal cell with respect to the * local right-handed coordinate system. See also * _pdbx_diffrn_orientation.type. * @return FloatColumn */ public FloatColumn getMatrix33() { return delegate.getColumn("matrix[3][3]", DelegatingFloatColumn::new); } /** * A description of the orientation matrix type and how it should * be applied to define the orientation of the crystal with respect * to the local right-handed coordinate system. * @return StrColumn */ public StrColumn getType() { return delegate.getColumn("type", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxDiffrnReflnsShell.java000066400000000000000000000100721476632315300326520ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the DIFFRN_REFLNS_SHELL category record details about * the reflection data set within shells of resolution. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxDiffrnReflnsShell extends DelegatingCategory { public PdbxDiffrnReflnsShell(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "diffrn_id": return getDiffrnId(); case "d_res_low": return getDResLow(); case "d_res_high": return getDResHigh(); case "percent_possible_obs": return getPercentPossibleObs(); case "Rmerge_I_obs": return getRmergeIObs(); case "Rsym_value": return getRsymValue(); case "chi_squared": return getChiSquared(); case "redundancy": return getRedundancy(); case "rejects": return getRejects(); case "number_obs": return getNumberObs(); default: return new DelegatingColumn(column); } } /** * This data item is a pointer to _diffrn.id in the DIFFRN category. * This item distingush the different data sets * @return StrColumn */ public StrColumn getDiffrnId() { return delegate.getColumn("diffrn_id", DelegatingStrColumn::new); } /** * The lowest resolution for the interplanar spacings in the * resolution shell. * @return FloatColumn */ public FloatColumn getDResLow() { return delegate.getColumn("d_res_low", DelegatingFloatColumn::new); } /** * The highest resolution for the interplanar spacings in the * resolution shell. * @return FloatColumn */ public FloatColumn getDResHigh() { return delegate.getColumn("d_res_high", DelegatingFloatColumn::new); } /** * The percentage of geometrically possible reflections represented * by reflections that satisfy the resolution limits established * by _diffrn_reflns_shell.d_resolution_high and * _diffrn_reflns_shell.d_resolution_low and the observation limit * established by _diffrn_reflns.observed_criterion. * @return FloatColumn */ public FloatColumn getPercentPossibleObs() { return delegate.getColumn("percent_possible_obs", DelegatingFloatColumn::new); } /** * The R factor for the reflections that satisfy the merging * criteria for the resolution shell. * @return FloatColumn */ public FloatColumn getRmergeIObs() { return delegate.getColumn("Rmerge_I_obs", DelegatingFloatColumn::new); } /** * The R factor for averaging the symmetry related reflections * for the resolution shell. * @return FloatColumn */ public FloatColumn getRsymValue() { return delegate.getColumn("Rsym_value", DelegatingFloatColumn::new); } /** * The overall Chi-squared statistic for the resolution shell. * @return FloatColumn */ public FloatColumn getChiSquared() { return delegate.getColumn("chi_squared", DelegatingFloatColumn::new); } /** * The overall redundancy for the resolution shell. * @return FloatColumn */ public FloatColumn getRedundancy() { return delegate.getColumn("redundancy", DelegatingFloatColumn::new); } /** * The number of rejected reflections in the resolution shell * @return IntColumn */ public IntColumn getRejects() { return delegate.getColumn("rejects", DelegatingIntColumn::new); } /** * The number of observed reflections in the resolution shell. * @return IntColumn */ public IntColumn getNumberObs() { return delegate.getColumn("number_obs", DelegatingIntColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxDistantSolventAtoms.java000066400000000000000000000141161476632315300332700ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_DISTANT_SOLVENT_ATOMS category list the * solvent atoms remote from any macromolecule. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxDistantSolventAtoms extends DelegatingCategory { public PdbxDistantSolventAtoms(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "PDB_model_num": return getPDBModelNum(); case "auth_asym_id": return getAuthAsymId(); case "auth_atom_id": return getAuthAtomId(); case "auth_comp_id": return getAuthCompId(); case "auth_seq_id": return getAuthSeqId(); case "PDB_ins_code": return getPDBInsCode(); case "label_alt_id": return getLabelAltId(); case "label_atom_id": return getLabelAtomId(); case "label_asym_id": return getLabelAsymId(); case "label_comp_id": return getLabelCompId(); case "label_seq_id": return getLabelSeqId(); case "neighbor_macromolecule_distance": return getNeighborMacromoleculeDistance(); case "neighbor_ligand_distance": return getNeighborLigandDistance(); default: return new DelegatingColumn(column); } } /** * The value of _pdbx_distant_solvent_atoms.id must uniquely identify * each item in the PDBX_DISTANT_SOLVENT_ATOMS list. * * This is an integer serial number. * @return IntColumn */ public IntColumn getId() { return delegate.getColumn("id", DelegatingIntColumn::new); } /** * Part of the identifier for the distant solvent atom. * * This data item is a pointer to _atom_site.pdbx_PDB_model_num in the * ATOM_SITE category. * @return IntColumn */ public IntColumn getPDBModelNum() { return delegate.getColumn("PDB_model_num", DelegatingIntColumn::new); } /** * Part of the identifier for the distant solvent atom. * * This data item is a pointer to _atom_site.auth_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthAsymId() { return delegate.getColumn("auth_asym_id", DelegatingStrColumn::new); } /** * Part of the identifier for the distant solvent atom. * * This data item is a pointer to _atom_site.auth_atom_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthAtomId() { return delegate.getColumn("auth_atom_id", DelegatingStrColumn::new); } /** * Part of the identifier for the distant solvent atom. * * This data item is a pointer to _atom_site.auth_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthCompId() { return delegate.getColumn("auth_comp_id", DelegatingStrColumn::new); } /** * Part of the identifier for the distant solvent atom. * * This data item is a pointer to _atom_site.auth_seq_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthSeqId() { return delegate.getColumn("auth_seq_id", DelegatingStrColumn::new); } /** * Part of the identifier for the distant solvent atom. * * This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getPDBInsCode() { return delegate.getColumn("PDB_ins_code", DelegatingStrColumn::new); } /** * Part of the identifier for the distant solvent atom. * * This data item is a pointer to _atom_site.label_alt.id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getLabelAltId() { return delegate.getColumn("label_alt_id", DelegatingStrColumn::new); } /** * Part of the identifier for the distant solvent atom. * * This data item is a pointer to _atom_site.label_atom_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getLabelAtomId() { return delegate.getColumn("label_atom_id", DelegatingStrColumn::new); } /** * Part of the identifier for the distant solvent atom. * * This data item is a pointer to _atom_site.label_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getLabelAsymId() { return delegate.getColumn("label_asym_id", DelegatingStrColumn::new); } /** * Part of the identifier for the distant solvent atom. * * This data item is a pointer to _atom_site.label_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getLabelCompId() { return delegate.getColumn("label_comp_id", DelegatingStrColumn::new); } /** * Part of the identifier for the distant solvent atom. * * This data item is a pointer to _atom_site.label_seq_id in the * ATOM_SITE category. * @return IntColumn */ public IntColumn getLabelSeqId() { return delegate.getColumn("label_seq_id", DelegatingIntColumn::new); } /** * Distance to closest neighboring macromolecule atom. * @return FloatColumn */ public FloatColumn getNeighborMacromoleculeDistance() { return delegate.getColumn("neighbor_macromolecule_distance", DelegatingFloatColumn::new); } /** * Distance to closest neighboring ligand or solvent atom. * @return FloatColumn */ public FloatColumn getNeighborLigandDistance() { return delegate.getColumn("neighbor_ligand_distance", DelegatingFloatColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxDomain.java000066400000000000000000000027601476632315300305140ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_DOMAIN category record information * about domain definitions. * * A domain need not correspond to a completely polypeptide chain; * it can be composed of one or more segments in a single chain, * or by segments from more than one chain. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxDomain extends DelegatingCategory { public PdbxDomain(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "details": return getDetails(); case "id": return getId(); default: return new DelegatingColumn(column); } } /** * A description of special aspects of the structural elements that * comprise a domain. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } /** * The value of _pdbx_domain.id must uniquely identify a * record in the PDBX_DOMAIN list. * * Note that this item need not be a number; it can be any unique * identifier. * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxDomainRange.java000066400000000000000000000171131476632315300314670ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_DOMAIN_RANGE category identify the * beginning and ending points of polypeptide chain segments * that form all or part of a domain. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxDomainRange extends DelegatingCategory { public PdbxDomainRange(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "beg_label_alt_id": return getBegLabelAltId(); case "beg_label_asym_id": return getBegLabelAsymId(); case "beg_label_comp_id": return getBegLabelCompId(); case "beg_label_seq_id": return getBegLabelSeqId(); case "beg_auth_asym_id": return getBegAuthAsymId(); case "beg_auth_comp_id": return getBegAuthCompId(); case "beg_auth_seq_id": return getBegAuthSeqId(); case "domain_id": return getDomainId(); case "end_label_alt_id": return getEndLabelAltId(); case "end_label_asym_id": return getEndLabelAsymId(); case "end_label_comp_id": return getEndLabelCompId(); case "end_label_seq_id": return getEndLabelSeqId(); case "end_auth_asym_id": return getEndAuthAsymId(); case "end_auth_comp_id": return getEndAuthCompId(); case "end_auth_seq_id": return getEndAuthSeqId(); default: return new DelegatingColumn(column); } } /** * The value of _pdbx_domain_range.id uniquely identifies * a range in the PDBX_DOMAIN_RANGE category. * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * A component of the identifier for the monomer at which this * segment of the domain begins. * * This data item is a pointer to _atom_sites_alt.id in the * ATOM_SITES_ALT category. * @return StrColumn */ public StrColumn getBegLabelAltId() { return delegate.getColumn("beg_label_alt_id", DelegatingStrColumn::new); } /** * A component of the identifier for the monomer at which this * segment of the domain begins. * * This data item is a pointer to _atom_site.label_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getBegLabelAsymId() { return delegate.getColumn("beg_label_asym_id", DelegatingStrColumn::new); } /** * A component of the identifier for the monomer at which this * segment of the domain begins. * * This data item is a pointer to _atom_site.label_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getBegLabelCompId() { return delegate.getColumn("beg_label_comp_id", DelegatingStrColumn::new); } /** * A component of the identifier for the monomer at which this * segment of the domain begins. * * This data item is a pointer to _atom_site.label_seq_id in the * ATOM_SITE category. * @return IntColumn */ public IntColumn getBegLabelSeqId() { return delegate.getColumn("beg_label_seq_id", DelegatingIntColumn::new); } /** * A component of the identifier for the monomer at which this * segment of the domain begins. * * This data item is a pointer to _atom_site.auth_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getBegAuthAsymId() { return delegate.getColumn("beg_auth_asym_id", DelegatingStrColumn::new); } /** * A component of the identifier for the monomer at which this * segment of the domain begins. * * This data item is a pointer to _atom_site.auth_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getBegAuthCompId() { return delegate.getColumn("beg_auth_comp_id", DelegatingStrColumn::new); } /** * A component of the identifier for the monomer at which this * segment of the domain begins. * * This data item is a pointer to _atom_site.auth_seq_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getBegAuthSeqId() { return delegate.getColumn("beg_auth_seq_id", DelegatingStrColumn::new); } /** * This data item is a pointer to _pdbx_domain.id in the * PDBX_DOMAIN category. * @return StrColumn */ public StrColumn getDomainId() { return delegate.getColumn("domain_id", DelegatingStrColumn::new); } /** * A component of the identifier for the monomer at which this * segment of the domain ends. * * This data item is a pointer to _atom_sites_alt.id in the * ATOM_SITES_ALT category. * @return StrColumn */ public StrColumn getEndLabelAltId() { return delegate.getColumn("end_label_alt_id", DelegatingStrColumn::new); } /** * A component of the identifier for the monomer at which this * segment of the domain ends. * * This data item is a pointer to _atom_site.label_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getEndLabelAsymId() { return delegate.getColumn("end_label_asym_id", DelegatingStrColumn::new); } /** * A component of the identifier for the monomer at which this * segment of the domain ends. * * This data item is a pointer to _atom_site.label_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getEndLabelCompId() { return delegate.getColumn("end_label_comp_id", DelegatingStrColumn::new); } /** * A component of the identifier for the monomer at which this * segment of the domain ends. * * This data item is a pointer to _atom_site.label_seq_id in the * ATOM_SITE category. * @return IntColumn */ public IntColumn getEndLabelSeqId() { return delegate.getColumn("end_label_seq_id", DelegatingIntColumn::new); } /** * A component of the identifier for the monomer at which this * segment of the domain ends. * * This data item is a pointer to _atom_site.auth_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getEndAuthAsymId() { return delegate.getColumn("end_auth_asym_id", DelegatingStrColumn::new); } /** * A component of the identifier for the monomer at which this * segment of the domain ends. * * This data item is a pointer to _atom_site.auth_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getEndAuthCompId() { return delegate.getColumn("end_auth_comp_id", DelegatingStrColumn::new); } /** * A component of the identifier for the monomer at which this * segment of the domain ends. * * This data item is a pointer to _atom_site.auth_seq_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getEndAuthSeqId() { return delegate.getColumn("end_auth_seq_id", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxDrugInfo.java000066400000000000000000000041471476632315300310230ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_DRUG_INFO category are still used until * the 'entity' categories are entered into the database, even * though the information is repeated. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxDrugInfo extends DelegatingCategory { public PdbxDrugInfo(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "name": return getName(); case "num_per_asym_unit": return getNumPerAsymUnit(); case "num_of_whole_molecule": return getNumOfWholeMolecule(); case "size_of_molecule_per_asym_unit": return getSizeOfMoleculePerAsymUnit(); default: return new DelegatingColumn(column); } } /** * Serial number. * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * Common name of drug. * @return StrColumn */ public StrColumn getName() { return delegate.getColumn("name", DelegatingStrColumn::new); } /** * Number of drug molecules per asymmetric unit. * @return IntColumn */ public IntColumn getNumPerAsymUnit() { return delegate.getColumn("num_per_asym_unit", DelegatingIntColumn::new); } /** * Number of drug molecules per biological unit. * @return IntColumn */ public IntColumn getNumOfWholeMolecule() { return delegate.getColumn("num_of_whole_molecule", DelegatingIntColumn::new); } /** * Size of drug molecules per asymmetric unit. * @return StrColumn */ public StrColumn getSizeOfMoleculePerAsymUnit() { return delegate.getColumn("size_of_molecule_per_asym_unit", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxEntityAssembly.java000066400000000000000000000033531476632315300322600ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * The PDBX_ENTITY_ASSEMBLY category provides a chemical description * of the biological assembly studied in terms of its constituent * entities. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxEntityAssembly extends DelegatingCategory { public PdbxEntityAssembly(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "entity_id": return getEntityId(); case "biol_id": return getBiolId(); case "num_copies": return getNumCopies(); default: return new DelegatingColumn(column); } } /** * An identifier for the assembly. * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * An enity identifier. A reference to _entity.id. * @return StrColumn */ public StrColumn getEntityId() { return delegate.getColumn("entity_id", DelegatingStrColumn::new); } /** * An identifier for the assembly. * @return StrColumn */ public StrColumn getBiolId() { return delegate.getColumn("biol_id", DelegatingStrColumn::new); } /** * The number of copies of this entity in the assembly. * @return IntColumn */ public IntColumn getNumCopies() { return delegate.getColumn("num_copies", DelegatingIntColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxEntityBranch.java000066400000000000000000000023271476632315300316760ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_ENTITY_BRANCH category specify the list * of branched entities and the type. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxEntityBranch extends DelegatingCategory { public PdbxEntityBranch(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "entity_id": return getEntityId(); case "type": return getType(); default: return new DelegatingColumn(column); } } /** * The entity id for this branched entity. * * This data item is a pointer to _entity.id * @return StrColumn */ public StrColumn getEntityId() { return delegate.getColumn("entity_id", DelegatingStrColumn::new); } /** * The type of this branched oligosaccharide. * @return StrColumn */ public StrColumn getType() { return delegate.getColumn("type", DelegatingStrColumn::new); } }PdbxEntityBranchDescriptor.java000066400000000000000000000047301476632315300336560ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mmpackage org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_ENTITY_BRANCH_DESCRIPTOR category provide * string descriptors of entity chemical structure. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxEntityBranchDescriptor extends DelegatingCategory { public PdbxEntityBranchDescriptor(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "entity_id": return getEntityId(); case "descriptor": return getDescriptor(); case "type": return getType(); case "program": return getProgram(); case "program_version": return getProgramVersion(); case "ordinal": return getOrdinal(); default: return new DelegatingColumn(column); } } /** * This data item is a pointer to _entity_poly.entity_id in the ENTITY * category. * @return StrColumn */ public StrColumn getEntityId() { return delegate.getColumn("entity_id", DelegatingStrColumn::new); } /** * This data item contains the descriptor value for this * entity. * @return StrColumn */ public StrColumn getDescriptor() { return delegate.getColumn("descriptor", DelegatingStrColumn::new); } /** * This data item contains the descriptor type. * @return StrColumn */ public StrColumn getType() { return delegate.getColumn("type", DelegatingStrColumn::new); } /** * This data item contains the name of the program * or library used to compute the descriptor. * @return StrColumn */ public StrColumn getProgram() { return delegate.getColumn("program", DelegatingStrColumn::new); } /** * This data item contains the version of the program * or library used to compute the descriptor. * @return StrColumn */ public StrColumn getProgramVersion() { return delegate.getColumn("program_version", DelegatingStrColumn::new); } /** * Ordinal index for this category. * @return IntColumn */ public IntColumn getOrdinal() { return delegate.getColumn("ordinal", DelegatingIntColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxEntityBranchLink.java000066400000000000000000000131711476632315300325130ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_ENTITY_BRANCH_LINK category give details about * the linkages between components within a branched entity. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxEntityBranchLink extends DelegatingCategory { public PdbxEntityBranchLink(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "link_id": return getLinkId(); case "details": return getDetails(); case "entity_id": return getEntityId(); case "entity_branch_list_num_1": return getEntityBranchListNum1(); case "entity_branch_list_num_2": return getEntityBranchListNum2(); case "comp_id_1": return getCompId1(); case "comp_id_2": return getCompId2(); case "atom_id_1": return getAtomId1(); case "leaving_atom_id_1": return getLeavingAtomId1(); case "atom_stereo_config_1": return getAtomStereoConfig1(); case "atom_id_2": return getAtomId2(); case "leaving_atom_id_2": return getLeavingAtomId2(); case "atom_stereo_config_2": return getAtomStereoConfig2(); case "value_order": return getValueOrder(); default: return new DelegatingColumn(column); } } /** * The value of _pdbx_entity_branch_link.link_id uniquely identifies * linkages within the branched entity. * @return IntColumn */ public IntColumn getLinkId() { return delegate.getColumn("link_id", DelegatingIntColumn::new); } /** * A description of special aspects of this linkage. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } /** * The entity id for this branched entity. * * This data item is a pointer to _pdbx_entity_branch_list.entity_id * in the PDBX_ENTITY_BRANCH_LIST category. * @return StrColumn */ public StrColumn getEntityId() { return delegate.getColumn("entity_id", DelegatingStrColumn::new); } /** * The component number for the first component making the linkage. * * This data item is a pointer to _pdbx_entity_branch_list.num * in the PDBX_ENTITY_BRANCH_LIST category. * @return IntColumn */ public IntColumn getEntityBranchListNum1() { return delegate.getColumn("entity_branch_list_num_1", DelegatingIntColumn::new); } /** * The component number for the second component making the linkage. * * This data item is a pointer to _pdbx_entity_branch_list.num * in the PDBX_ENTITY_BRANCH_LIST category. * @return IntColumn */ public IntColumn getEntityBranchListNum2() { return delegate.getColumn("entity_branch_list_num_2", DelegatingIntColumn::new); } /** * The component identifier for the first component making the linkage. * * This data item is a pointer to _pdbx_entity_branch_list.comp_id * in the PDBX_ENTITY_BRANCH_LIST category. * @return StrColumn */ public StrColumn getCompId1() { return delegate.getColumn("comp_id_1", DelegatingStrColumn::new); } /** * The component identifier for the second component making the linkage. * * This data item is a pointer to _pdbx_entity_branch_list.comp_id * in the PDBX_ENTITY_BRANCH_LIST category. * @return StrColumn */ public StrColumn getCompId2() { return delegate.getColumn("comp_id_2", DelegatingStrColumn::new); } /** * The atom identifier/name for the first atom making the linkage. * @return StrColumn */ public StrColumn getAtomId1() { return delegate.getColumn("atom_id_1", DelegatingStrColumn::new); } /** * The leaving atom identifier/name bonded to the first atom making the linkage. * @return StrColumn */ public StrColumn getLeavingAtomId1() { return delegate.getColumn("leaving_atom_id_1", DelegatingStrColumn::new); } /** * The chiral configuration of the first atom making the linkage. * @return StrColumn */ public StrColumn getAtomStereoConfig1() { return delegate.getColumn("atom_stereo_config_1", DelegatingStrColumn::new); } /** * The atom identifier/name for the second atom making the linkage. * @return StrColumn */ public StrColumn getAtomId2() { return delegate.getColumn("atom_id_2", DelegatingStrColumn::new); } /** * The leaving atom identifier/name bonded to the second atom making the linkage. * @return StrColumn */ public StrColumn getLeavingAtomId2() { return delegate.getColumn("leaving_atom_id_2", DelegatingStrColumn::new); } /** * The chiral configuration of the second atom making the linkage. * @return StrColumn */ public StrColumn getAtomStereoConfig2() { return delegate.getColumn("atom_stereo_config_2", DelegatingStrColumn::new); } /** * The bond order target for the chemical linkage. * @return StrColumn */ public StrColumn getValueOrder() { return delegate.getColumn("value_order", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxEntityBranchList.java000066400000000000000000000042171476632315300325320ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_ENTITY_BRANCH_LIST category specify the list * of monomers in a branched entity. Allowance is made for the possibility * of microheterogeneity in a sample by allowing a given sequence * number to be correlated with more than one monomer ID. The * corresponding ATOM_SITE entries should reflect this * heterogeneity. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxEntityBranchList extends DelegatingCategory { public PdbxEntityBranchList(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "entity_id": return getEntityId(); case "hetero": return getHetero(); case "comp_id": return getCompId(); case "num": return getNum(); default: return new DelegatingColumn(column); } } /** * This data item is a pointer to _entity.id in the ENTITY category. * @return StrColumn */ public StrColumn getEntityId() { return delegate.getColumn("entity_id", DelegatingStrColumn::new); } /** * A flag to indicate whether this monomer in the entity is * heterogeneous in sequence. * @return StrColumn */ public StrColumn getHetero() { return delegate.getColumn("hetero", DelegatingStrColumn::new); } /** * This data item is a pointer to _chem_comp.id in the CHEM_COMP * category. * @return StrColumn */ public StrColumn getCompId() { return delegate.getColumn("comp_id", DelegatingStrColumn::new); } /** * The value pair _pdbx_entity_branch_list.num and _pdbx_entity_branch_list.comp_id * must uniquely identify a record in the PDBX_ENTITY_BRANCH_LIST list. * @return IntColumn */ public IntColumn getNum() { return delegate.getColumn("num", DelegatingIntColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxEntityFuncBindMode.java000066400000000000000000000045641476632315300330030ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_ENTITY_FUNC_BIND_MODE category describe * characteristics of protein oligonucleotide binding. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxEntityFuncBindMode extends DelegatingCategory { public PdbxEntityFuncBindMode(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "domain_id": return getDomainId(); case "entity_id": return getEntityId(); case "protein_binds_to": return getProteinBindsTo(); case "type": return getType(); default: return new DelegatingColumn(column); } } /** * The value of _pdbx_entity_func_bind_mode.id is a unique identifier * for a binding mode within a domain within an entity. * * Note that this item need not be a number; it can be any unique * identifier. * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * This data item is a pointer to _pdbx_entity_poly_domain.id in the * PDBX_ENTITY_POLY_DOMAIN category. * @return StrColumn */ public StrColumn getDomainId() { return delegate.getColumn("domain_id", DelegatingStrColumn::new); } /** * This data item is a pointer to _entity.id in the ENTITY category. * @return StrColumn */ public StrColumn getEntityId() { return delegate.getColumn("entity_id", DelegatingStrColumn::new); } /** * This data item identifies the type of oligonucleotide to which * the protein binds. * @return StrColumn */ public StrColumn getProteinBindsTo() { return delegate.getColumn("protein_binds_to", DelegatingStrColumn::new); } /** * This data item describes the functional type of the * protein oligonucleotide binding interaction. * @return StrColumn */ public StrColumn getType() { return delegate.getColumn("type", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxEntityFuncEnzyme.java000066400000000000000000000024721476632315300325650ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_ENTITY_FUNC_ENZYME category describe * characteristics of protein oligonucleotide binding in which * the binding mode is enzymatic. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxEntityFuncEnzyme extends DelegatingCategory { public PdbxEntityFuncEnzyme(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "bind_mode_id": return getBindModeId(); case "type": return getType(); default: return new DelegatingColumn(column); } } /** * This data item is pointer to _pdbx_entity_func_bind_mode.id in the * PDBX_ENTITY_FUNC_BIND_MODE category. * @return StrColumn */ public StrColumn getBindModeId() { return delegate.getColumn("bind_mode_id", DelegatingStrColumn::new); } /** * This data item describes the type of enzyme function. * @return StrColumn */ public StrColumn getType() { return delegate.getColumn("type", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxEntityFuncOther.java000066400000000000000000000025001476632315300323670ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_ENTITY_FUNC_OTHER category describe * characteristics of protein oligonucleotide binding in which * the binding mode is not classified. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxEntityFuncOther extends DelegatingCategory { public PdbxEntityFuncOther(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "bind_mode_id": return getBindModeId(); case "type": return getType(); default: return new DelegatingColumn(column); } } /** * This data item is pointer to _pdbx_entity_func_bind_mode.id in the * PDBX_ENTITY_FUNC_BIND_MODE category. * @return StrColumn */ public StrColumn getBindModeId() { return delegate.getColumn("bind_mode_id", DelegatingStrColumn::new); } /** * This data item describes the type of structural function. * @return StrColumn */ public StrColumn getType() { return delegate.getColumn("type", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxEntityFuncRegulatory.java000066400000000000000000000025131476632315300334470ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_ENTITY_FUNC_REGULATORY category describe * characteristics of protein oligonucleotide binding in which * the binding mode is regulatory. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxEntityFuncRegulatory extends DelegatingCategory { public PdbxEntityFuncRegulatory(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "bind_mode_id": return getBindModeId(); case "type": return getType(); default: return new DelegatingColumn(column); } } /** * This data item is pointer to _pdbx_entity_func_bind_mode.id in the * PDBX_ENTITY_FUNC_BIND_MODE category. * @return StrColumn */ public StrColumn getBindModeId() { return delegate.getColumn("bind_mode_id", DelegatingStrColumn::new); } /** * This data item describes the type of regulatory function. * @return StrColumn */ public StrColumn getType() { return delegate.getColumn("type", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxEntityFuncStructural.java000066400000000000000000000025131476632315300334620ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_ENTITY_FUNC_STRUCTURAL category describe * characteristics of protein oligonucleotide binding in which * the binding mode is structural. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxEntityFuncStructural extends DelegatingCategory { public PdbxEntityFuncStructural(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "bind_mode_id": return getBindModeId(); case "type": return getType(); default: return new DelegatingColumn(column); } } /** * This data item is pointer to _pdbx_entity_func_bind_mode.id in the * PDBX_ENTITY_FUNC_BIND_MODE category. * @return StrColumn */ public StrColumn getBindModeId() { return delegate.getColumn("bind_mode_id", DelegatingStrColumn::new); } /** * This data item describes the type of structural function. * @return StrColumn */ public StrColumn getType() { return delegate.getColumn("type", DelegatingStrColumn::new); } }PdbxEntityInstanceFeature.java000066400000000000000000000061241476632315300335010ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mmpackage org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the pdbx_entity_instance_feature category records * special features of selected entity instances. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxEntityInstanceFeature extends DelegatingCategory { public PdbxEntityInstanceFeature(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "details": return getDetails(); case "feature_type": return getFeatureType(); case "auth_asym_id": return getAuthAsymId(); case "asym_id": return getAsymId(); case "auth_seq_num": return getAuthSeqNum(); case "seq_num": return getSeqNum(); case "comp_id": return getCompId(); case "auth_comp_id": return getAuthCompId(); case "ordinal": return getOrdinal(); default: return new DelegatingColumn(column); } } /** * Special structural details about this entity instance. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } /** * A feature type associated with entity instance. * @return StrColumn */ public StrColumn getFeatureType() { return delegate.getColumn("feature_type", DelegatingStrColumn::new); } /** * Author instance identifier (formerly PDB Chain ID) * @return StrColumn */ public StrColumn getAuthAsymId() { return delegate.getColumn("auth_asym_id", DelegatingStrColumn::new); } /** * Instance identifier for this entity. * @return StrColumn */ public StrColumn getAsymId() { return delegate.getColumn("asym_id", DelegatingStrColumn::new); } /** * Author provided residue number. * @return StrColumn */ public StrColumn getAuthSeqNum() { return delegate.getColumn("auth_seq_num", DelegatingStrColumn::new); } /** * Position in the sequence. * @return IntColumn */ public IntColumn getSeqNum() { return delegate.getColumn("seq_num", DelegatingIntColumn::new); } /** * Chemical component identifier * @return StrColumn */ public StrColumn getCompId() { return delegate.getColumn("comp_id", DelegatingStrColumn::new); } /** * The author provided chemical component identifier * @return StrColumn */ public StrColumn getAuthCompId() { return delegate.getColumn("auth_comp_id", DelegatingStrColumn::new); } /** * An ordinal index for this category * @return IntColumn */ public IntColumn getOrdinal() { return delegate.getColumn("ordinal", DelegatingIntColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxEntityName.java000066400000000000000000000025171476632315300313620ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * The PDBX_ENTITY_NAME records additional name information for * each entity. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxEntityName extends DelegatingCategory { public PdbxEntityName(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "entity_id": return getEntityId(); case "name": return getName(); case "name_type": return getNameType(); default: return new DelegatingColumn(column); } } /** * Pointer to _entity.id. * @return StrColumn */ public StrColumn getEntityId() { return delegate.getColumn("entity_id", DelegatingStrColumn::new); } /** * Entity name. * @return StrColumn */ public StrColumn getName() { return delegate.getColumn("name", DelegatingStrColumn::new); } /** * Entity name type. * @return StrColumn */ public StrColumn getNameType() { return delegate.getColumn("name_type", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxEntityNameInstance.java000066400000000000000000000046231476632315300330470ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_ENTITY_NAME_INSTANCE category * list names used to define entities with their * associated database, entity, chain, and molecule * identifiers. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxEntityNameInstance extends DelegatingCategory { public PdbxEntityNameInstance(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "name": return getName(); case "pdb_id": return getPdbId(); case "rcsb_id": return getRcsbId(); case "entity_id": return getEntityId(); case "pdb_chain_id": return getPdbChainId(); case "pdb_mol_id": return getPdbMolId(); default: return new DelegatingColumn(column); } } /** * This data item holds an entity name. * @return StrColumn */ public StrColumn getName() { return delegate.getColumn("name", DelegatingStrColumn::new); } /** * This data item holds a PDB ID code * @return StrColumn */ public StrColumn getPdbId() { return delegate.getColumn("pdb_id", DelegatingStrColumn::new); } /** * This data item holds a RCSB ID code. * @return StrColumn */ public StrColumn getRcsbId() { return delegate.getColumn("rcsb_id", DelegatingStrColumn::new); } /** * This data item holds the entity_id of this * entity within the entry. * @return StrColumn */ public StrColumn getEntityId() { return delegate.getColumn("entity_id", DelegatingStrColumn::new); } /** * This data item holds the PDB chain id of this * entity within the entry. * @return StrColumn */ public StrColumn getPdbChainId() { return delegate.getColumn("pdb_chain_id", DelegatingStrColumn::new); } /** * This data item holds the PDB molecule id of this * entity within the entry. * @return StrColumn */ public StrColumn getPdbMolId() { return delegate.getColumn("pdb_mol_id", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxEntityNameTaxonomy.java000066400000000000000000000030001476632315300331050ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_ENTITY_NAME_TAXONOMY category * define the names and synonyms of the entity name taxonomy. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxEntityNameTaxonomy extends DelegatingCategory { public PdbxEntityNameTaxonomy(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "name": return getName(); case "name_type": return getNameType(); default: return new DelegatingColumn(column); } } /** * This data item holds an node identifier in the * entity name taxonomy tree. * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * This data item holds an entity name or synonym. * @return StrColumn */ public StrColumn getName() { return delegate.getColumn("name", DelegatingStrColumn::new); } /** * This data item classifies the entity name within * a taxonomic node. * @return StrColumn */ public StrColumn getNameType() { return delegate.getColumn("name_type", DelegatingStrColumn::new); } }PdbxEntityNameTaxonomyTree.java000066400000000000000000000024011476632315300336520ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mmpackage org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_ENTITY_NAME_TAXONOMY_TREE category * define the tree structure of the entity name taxonomy. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxEntityNameTaxonomyTree extends DelegatingCategory { public PdbxEntityNameTaxonomyTree(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "parent_id": return getParentId(); default: return new DelegatingColumn(column); } } /** * This data item identifies a node in the entity * name taxonomy. * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * This data item identifies the nearest parent node in * the entity name taxonomy. * @return StrColumn */ public StrColumn getParentId() { return delegate.getColumn("parent_id", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxEntityNonpoly.java000066400000000000000000000035371476632315300321430ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * The PDBX_ENTITY_NONPOLY category provides a mapping between * entity and the nonpolymer component */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxEntityNonpoly extends DelegatingCategory { public PdbxEntityNonpoly(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "entity_id": return getEntityId(); case "comp_id": return getCompId(); case "name": return getName(); case "ma_model_mode": return getMaModelMode(); default: return new DelegatingColumn(column); } } /** * This data item is a pointer to _entity.id in the ENTITY category. * @return StrColumn */ public StrColumn getEntityId() { return delegate.getColumn("entity_id", DelegatingStrColumn::new); } /** * This data item is a pointer to _chem_comp.id in the CHEM_COMP category. * @return StrColumn */ public StrColumn getCompId() { return delegate.getColumn("comp_id", DelegatingStrColumn::new); } /** * A name for the non-polymer entity * @return StrColumn */ public StrColumn getName() { return delegate.getColumn("name", DelegatingStrColumn::new); } /** * The data item provides information on whether the non-polymeric entity * was explicitly modeled or implicitly derived from the template. * @return StrColumn */ public StrColumn getMaModelMode() { return delegate.getColumn("ma_model_mode", DelegatingStrColumn::new); } }PdbxEntityPolyCompLinkList.java000066400000000000000000000130071476632315300336330ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mmpackage org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_ENTITY_POLY_COMP_LINK_LIST category enumerate * the linkages between components within the polymer entity. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxEntityPolyCompLinkList extends DelegatingCategory { public PdbxEntityPolyCompLinkList(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "link_id": return getLinkId(); case "details": return getDetails(); case "entity_id": return getEntityId(); case "entity_comp_num_1": return getEntityCompNum1(); case "entity_comp_num_2": return getEntityCompNum2(); case "comp_id_1": return getCompId1(); case "comp_id_2": return getCompId2(); case "atom_id_1": return getAtomId1(); case "leaving_atom_id_1": return getLeavingAtomId1(); case "atom_stereo_config_1": return getAtomStereoConfig1(); case "atom_id_2": return getAtomId2(); case "leaving_atom_id_2": return getLeavingAtomId2(); case "atom_stereo_config_2": return getAtomStereoConfig2(); case "value_order": return getValueOrder(); default: return new DelegatingColumn(column); } } /** * The value of _pdbx_entity_poly_comp_link_list.link_id uniquely identifies * linkages within the branched entity. * @return IntColumn */ public IntColumn getLinkId() { return delegate.getColumn("link_id", DelegatingIntColumn::new); } /** * A description of special aspects of this linkage. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } /** * The entity id for this branched entity. * * This data item is a pointer to _entity_poly_seq.entity_id * in the ENTITY_POLY_SEQ category. * @return StrColumn */ public StrColumn getEntityId() { return delegate.getColumn("entity_id", DelegatingStrColumn::new); } /** * The component number for the first component making the linkage. * * This data item is a pointer to _entity_poly_seq.num * in the ENTITY_POLY_SEQ category. * @return IntColumn */ public IntColumn getEntityCompNum1() { return delegate.getColumn("entity_comp_num_1", DelegatingIntColumn::new); } /** * The component number for the second component making the linkage. * * This data item is a pointer to _entity_poly_seq.num * in the ENTITY_POLY_SEQ category. * @return IntColumn */ public IntColumn getEntityCompNum2() { return delegate.getColumn("entity_comp_num_2", DelegatingIntColumn::new); } /** * The component identifier for the first component making the linkage. * * This data item is a pointer to _entity_poly_seq.mon_id * in the ENTITY_POLY_SEQ category. * @return StrColumn */ public StrColumn getCompId1() { return delegate.getColumn("comp_id_1", DelegatingStrColumn::new); } /** * The component identifier for the second component making the linkage. * * This data item is a pointer to _entity_poly_seq.mon_id * in the ENTITY_POLY_SEQ category. * @return StrColumn */ public StrColumn getCompId2() { return delegate.getColumn("comp_id_2", DelegatingStrColumn::new); } /** * The atom identifier/name for the first atom making the linkage. * @return StrColumn */ public StrColumn getAtomId1() { return delegate.getColumn("atom_id_1", DelegatingStrColumn::new); } /** * The leaving atom identifier/name bonded to the first atom making the linkage. * @return StrColumn */ public StrColumn getLeavingAtomId1() { return delegate.getColumn("leaving_atom_id_1", DelegatingStrColumn::new); } /** * The chiral configuration of the first atom making the linkage. * @return StrColumn */ public StrColumn getAtomStereoConfig1() { return delegate.getColumn("atom_stereo_config_1", DelegatingStrColumn::new); } /** * The atom identifier/name for the second atom making the linkage. * @return StrColumn */ public StrColumn getAtomId2() { return delegate.getColumn("atom_id_2", DelegatingStrColumn::new); } /** * The leaving atom identifier/name bonded to the second atom making the linkage. * @return StrColumn */ public StrColumn getLeavingAtomId2() { return delegate.getColumn("leaving_atom_id_2", DelegatingStrColumn::new); } /** * The chiral configuration of the second atom making the linkage. * @return StrColumn */ public StrColumn getAtomStereoConfig2() { return delegate.getColumn("atom_stereo_config_2", DelegatingStrColumn::new); } /** * The bond order target for the chemical linkage. * @return StrColumn */ public StrColumn getValueOrder() { return delegate.getColumn("value_order", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxEntityPolyDomain.java000066400000000000000000000057751476632315300325660ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_ENTITY_POLY_DOMAIN category specify domains * of monomers within a polymer. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxEntityPolyDomain extends DelegatingCategory { public PdbxEntityPolyDomain(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "entity_id": return getEntityId(); case "begin_mon_id": return getBeginMonId(); case "begin_seq_num": return getBeginSeqNum(); case "end_mon_id": return getEndMonId(); case "end_seq_num": return getEndSeqNum(); default: return new DelegatingColumn(column); } } /** * The value of _pdbx_entity_poly_domain.id must uniquely identify a * domain within an entity. * * Note that this item need not be a number; it can be any unique * identifier. * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * This data item is a pointer to _entity.id in the ENTITY category. * @return StrColumn */ public StrColumn getEntityId() { return delegate.getColumn("entity_id", DelegatingStrColumn::new); } /** * The value of _pdbx_entity_poly_domain.begin_mon_id identifies * the monomer at the beginning of the domain. This must * correspond to a record in the ENTITY_POLY_SEQ list. * @return StrColumn */ public StrColumn getBeginMonId() { return delegate.getColumn("begin_mon_id", DelegatingStrColumn::new); } /** * The value of _pdbx_entity_poly_domain.begin_seq_num identifies * the sequence position of the beginning of the domain. This must * correspond to a record in the ENTITY_POLY_SEQ list. * @return IntColumn */ public IntColumn getBeginSeqNum() { return delegate.getColumn("begin_seq_num", DelegatingIntColumn::new); } /** * The value of _pdbx_entity_poly_domain.begin_mon_id identifies * the monomer at the end of the domain. This must * correspond to a record in the ENTITY_POLY_SEQ list. * @return StrColumn */ public StrColumn getEndMonId() { return delegate.getColumn("end_mon_id", DelegatingStrColumn::new); } /** * The value of _pdbx_entity_poly_domain.begin_seq_num identifies * the sequence position of the end of the domain. This must * correspond to a record in the ENTITY_POLY_SEQ list. * @return IntColumn */ public IntColumn getEndSeqNum() { return delegate.getColumn("end_seq_num", DelegatingIntColumn::new); } }PdbxEntityPolyNaNonstandard.java000066400000000000000000000024631476632315300340210ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mmpackage org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_ENTITY_POLY_NA_NONSTANDARD category * describe the nonstandard features of the nucleic acid polymer entities. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxEntityPolyNaNonstandard extends DelegatingCategory { public PdbxEntityPolyNaNonstandard(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "entity_id": return getEntityId(); case "feature": return getFeature(); default: return new DelegatingColumn(column); } } /** * This data item is a pointer to _entity.id in the * ENTITY category. * @return StrColumn */ public StrColumn getEntityId() { return delegate.getColumn("entity_id", DelegatingStrColumn::new); } /** * This data item describes the nonstandard feature of * the nucleic acid polymer entity. * @return StrColumn */ public StrColumn getFeature() { return delegate.getColumn("feature", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxEntityPolyNaType.java000066400000000000000000000023161476632315300325430ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_ENTITY_POLY_NA_TYPE category describe * type of nucleic acid polymer entities. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxEntityPolyNaType extends DelegatingCategory { public PdbxEntityPolyNaType(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "entity_id": return getEntityId(); case "type": return getType(); default: return new DelegatingColumn(column); } } /** * This data item is a pointer to _entity.id in the * ENTITY category. * @return StrColumn */ public StrColumn getEntityId() { return delegate.getColumn("entity_id", DelegatingStrColumn::new); } /** * This data item describes the nucleic acid type. * @return StrColumn */ public StrColumn getType() { return delegate.getColumn("type", DelegatingStrColumn::new); } }PdbxEntityPolyProteinClass.java000066400000000000000000000024121476632315300336670ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mmpackage org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_ENTITY_POLY_PROTEIN_CLASS category * provides a top-level protein classification. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxEntityPolyProteinClass extends DelegatingCategory { public PdbxEntityPolyProteinClass(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "entity_id": return getEntityId(); case "class": return getClazz(); default: return new DelegatingColumn(column); } } /** * This data item is a pointer to _entity.id in the * ENTITY category. * @return StrColumn */ public StrColumn getEntityId() { return delegate.getColumn("entity_id", DelegatingStrColumn::new); } /** * This data item provides a top-level classification * of the polymer protein entity. * @return StrColumn */ public StrColumn getClazz() { return delegate.getColumn("class", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxEntityProdProtocol.java000066400000000000000000000042761476632315300331340ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * This category contains descriptive protocols for the production * of this entity. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxEntityProdProtocol extends DelegatingCategory { public PdbxEntityProdProtocol(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "entry_id": return getEntryId(); case "entity_id": return getEntityId(); case "protocol": return getProtocol(); case "protocol_type": return getProtocolType(); default: return new DelegatingColumn(column); } } /** * The value of _pdbx_entity_prod_protocol.entry_id uniquely identifies * a sample consisting of one or more proteins whose structure is * to be determined. This is a pointer to _entry.id. * @return StrColumn */ public StrColumn getEntryId() { return delegate.getColumn("entry_id", DelegatingStrColumn::new); } /** * The value of _pdbx_entity_prod_protocol.entity_id uniquely identifies * each protein contained in the project target protein complex whose * structure is to be determined. This data item is a pointer to _entity.id * in the ENTITY category. * @return StrColumn */ public StrColumn getEntityId() { return delegate.getColumn("entity_id", DelegatingStrColumn::new); } /** * The protocol description associated with the protocol_type employed * in the production of this entity. * @return StrColumn */ public StrColumn getProtocol() { return delegate.getColumn("protocol", DelegatingStrColumn::new); } /** * The one of a set of protocol types associated with the production * of this entity. * @return StrColumn */ public StrColumn getProtocolType() { return delegate.getColumn("protocol_type", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxEntityRemapping.java000066400000000000000000000024621476632315300324230ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * When producing a biological assembly model file, data items in the pdbx_entity_remapping provide a mapping * from the entity in original model file to this data file. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxEntityRemapping extends DelegatingCategory { public PdbxEntityRemapping(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "entity_id": return getEntityId(); case "orig_entity_id": return getOrigEntityId(); default: return new DelegatingColumn(column); } } /** * Uniquely identifies an _entity.id in this data block. * @return StrColumn */ public StrColumn getEntityId() { return delegate.getColumn("entity_id", DelegatingStrColumn::new); } /** * Uniquely identifies an _entity.id in the original model data block. * @return StrColumn */ public StrColumn getOrigEntityId() { return delegate.getColumn("orig_entity_id", DelegatingStrColumn::new); } }PdbxEntitySrcGenCharacter.java000066400000000000000000000066051476632315300334230ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mmpackage org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * This category contains details of protein characterisation. It * refers to the characteristion of the product of a specific * step. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxEntitySrcGenCharacter extends DelegatingCategory { public PdbxEntitySrcGenCharacter(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "entry_id": return getEntryId(); case "entity_id": return getEntityId(); case "step_id": return getStepId(); case "robot_id": return getRobotId(); case "date": return getDate(); case "method": return getMethod(); case "result": return getResult(); case "details": return getDetails(); default: return new DelegatingColumn(column); } } /** * The value of _pdbx_entity_src_gen_character.entry_id uniquely identifies * a sample consisting of one or more proteins whose structure is * to be determined. This is a pointer to _entry.id. This item may * be a site dependent bar code. * @return StrColumn */ public StrColumn getEntryId() { return delegate.getColumn("entry_id", DelegatingStrColumn::new); } /** * The value of _pdbx_entity_src_gen_character.entity_id uniquely identifies * each protein contained in the project target complex proteins whose * structure is to be determined. This data item is a pointer to _entity.id * in the ENTITY category. This item may be a site dependent bar code. * @return StrColumn */ public StrColumn getEntityId() { return delegate.getColumn("entity_id", DelegatingStrColumn::new); } /** * This item is the unique identifier for the step whose product * has been characterised. * @return IntColumn */ public IntColumn getStepId() { return delegate.getColumn("step_id", DelegatingIntColumn::new); } /** * This data item is a pointer to pdbx_robot_system.id * in the PDBX_ROBOT_SYSTEM category. * @return StrColumn */ public StrColumn getRobotId() { return delegate.getColumn("robot_id", DelegatingStrColumn::new); } /** * The date of characterisation step. * @return StrColumn */ public StrColumn getDate() { return delegate.getColumn("date", DelegatingStrColumn::new); } /** * The method used for protein characterisation. * @return StrColumn */ public StrColumn getMethod() { return delegate.getColumn("method", DelegatingStrColumn::new); } /** * The result from this method of protein characterisation. * @return StrColumn */ public StrColumn getResult() { return delegate.getColumn("result", DelegatingStrColumn::new); } /** * Any details associated with this method of protein characterisation. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxEntitySrcGenChrom.java000066400000000000000000000204351476632315300326530ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * This category contains details for the chromatographic steps used in the * purification of the protein. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxEntitySrcGenChrom extends DelegatingCategory { public PdbxEntitySrcGenChrom(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "entry_id": return getEntryId(); case "entity_id": return getEntityId(); case "step_id": return getStepId(); case "next_step_id": return getNextStepId(); case "end_construct_id": return getEndConstructId(); case "robot_id": return getRobotId(); case "date": return getDate(); case "column_type": return getColumnType(); case "column_volume": return getColumnVolume(); case "column_temperature": return getColumnTemperature(); case "equilibration_buffer_id": return getEquilibrationBufferId(); case "flow_rate": return getFlowRate(); case "elution_buffer_id": return getElutionBufferId(); case "elution_protocol": return getElutionProtocol(); case "sample_prep_details": return getSamplePrepDetails(); case "sample_volume": return getSampleVolume(); case "sample_concentration": return getSampleConcentration(); case "sample_conc_method": return getSampleConcMethod(); case "volume_pooled_fractions": return getVolumePooledFractions(); case "yield_pooled_fractions": return getYieldPooledFractions(); case "yield_method": return getYieldMethod(); case "post_treatment": return getPostTreatment(); default: return new DelegatingColumn(column); } } /** * The value of _pdbx_entity_src_gen_chrom.entry_id uniquely identifies * a sample consisting of one or more proteins whose structure is * to be determined. This is a pointer to _entry.id. This item may * be a site dependent bar code. * @return StrColumn */ public StrColumn getEntryId() { return delegate.getColumn("entry_id", DelegatingStrColumn::new); } /** * The value of _pdbx_entity_src_gen_chrom.entity_id uniquely identifies * each protein contained in the project target complex proteins whose * structure is to be determined. This data item is a pointer to _entity.id * in the ENTITY category. This item may be a site dependent bar code. * @return StrColumn */ public StrColumn getEntityId() { return delegate.getColumn("entity_id", DelegatingStrColumn::new); } /** * This item is the unique identifier for this chromatography step. * @return IntColumn */ public IntColumn getStepId() { return delegate.getColumn("step_id", DelegatingIntColumn::new); } /** * This item unique identifier for the next production step. This allows * a workflow to have multiple entry points leading to a single product. * @return IntColumn */ public IntColumn getNextStepId() { return delegate.getColumn("next_step_id", DelegatingIntColumn::new); } /** * This item is a pointer to pdbx_construct.id in the PDBX_CONSTRUCT * category. The referenced sequence is expected to be the amino * acid sequence of the expressed product after the * chromatography step. * @return StrColumn */ public StrColumn getEndConstructId() { return delegate.getColumn("end_construct_id", DelegatingStrColumn::new); } /** * This data item is a pointer to pdbx_robot_system.id * in the PDBX_ROBOT_SYSTEM category. * @return StrColumn */ public StrColumn getRobotId() { return delegate.getColumn("robot_id", DelegatingStrColumn::new); } /** * The date of production step. * @return StrColumn */ public StrColumn getDate() { return delegate.getColumn("date", DelegatingStrColumn::new); } /** * The type of column used in this step. * @return StrColumn */ public StrColumn getColumnType() { return delegate.getColumn("column_type", DelegatingStrColumn::new); } /** * The volume of the column used in this step. * @return FloatColumn */ public FloatColumn getColumnVolume() { return delegate.getColumn("column_volume", DelegatingFloatColumn::new); } /** * The temperature in degrees celsius at which this column was run. * @return FloatColumn */ public FloatColumn getColumnTemperature() { return delegate.getColumn("column_temperature", DelegatingFloatColumn::new); } /** * This item is a pointer to pdbx_buffer.id in the PDBX_BUFFER category. * The referenced buffer is that in which the column was equilibrated. * @return StrColumn */ public StrColumn getEquilibrationBufferId() { return delegate.getColumn("equilibration_buffer_id", DelegatingStrColumn::new); } /** * The rate at which the equilibration buffer flowed through the column. * @return FloatColumn */ public FloatColumn getFlowRate() { return delegate.getColumn("flow_rate", DelegatingFloatColumn::new); } /** * This item is a pointer to pdbx_buffer.id in the PDBX_BUFFER category. * The referenced buffer is that with which the protein was eluted. * @return StrColumn */ public StrColumn getElutionBufferId() { return delegate.getColumn("elution_buffer_id", DelegatingStrColumn::new); } /** * Details of the elution protocol. * @return StrColumn */ public StrColumn getElutionProtocol() { return delegate.getColumn("elution_protocol", DelegatingStrColumn::new); } /** * Details of the sample preparation prior to running the column. * @return StrColumn */ public StrColumn getSamplePrepDetails() { return delegate.getColumn("sample_prep_details", DelegatingStrColumn::new); } /** * The volume of protein solution run on the column. * @return FloatColumn */ public FloatColumn getSampleVolume() { return delegate.getColumn("sample_volume", DelegatingFloatColumn::new); } /** * The concentration of the protein solution put onto the column. * @return FloatColumn */ public FloatColumn getSampleConcentration() { return delegate.getColumn("sample_concentration", DelegatingFloatColumn::new); } /** * The method used to determine the concentration of the protein solution put * onto the column. * @return StrColumn */ public StrColumn getSampleConcMethod() { return delegate.getColumn("sample_conc_method", DelegatingStrColumn::new); } /** * The total volume of all the fractions pooled to give the purified protein * solution. * @return FloatColumn */ public FloatColumn getVolumePooledFractions() { return delegate.getColumn("volume_pooled_fractions", DelegatingFloatColumn::new); } /** * The yield in milligrams of protein recovered in the pooled fractions. * @return FloatColumn */ public FloatColumn getYieldPooledFractions() { return delegate.getColumn("yield_pooled_fractions", DelegatingFloatColumn::new); } /** * The method used to determine the yield * @return StrColumn */ public StrColumn getYieldMethod() { return delegate.getColumn("yield_method", DelegatingStrColumn::new); } /** * Details of any post-chromatographic treatment of the protein sample. * @return StrColumn */ public StrColumn getPostTreatment() { return delegate.getColumn("post_treatment", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxEntitySrcGenClone.java000066400000000000000000000144111476632315300326400ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * This category contains details for the cloning steps used in * the overall protein production process. Each row in PDBX_ENTITY_SRC_GEN_CLONE * should have an equivalent row in either PDBX_ENTITY_SRC_GEN_CLONE_LIGATION or * PDBX_ENTITY_SRC_GEN_CLONE_RECOMBINATION. If only summary information is * provided data in the later two categories may be omitted. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxEntitySrcGenClone extends DelegatingCategory { public PdbxEntitySrcGenClone(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "entry_id": return getEntryId(); case "entity_id": return getEntityId(); case "step_id": return getStepId(); case "next_step_id": return getNextStepId(); case "end_construct_id": return getEndConstructId(); case "robot_id": return getRobotId(); case "date": return getDate(); case "gene_insert_method": return getGeneInsertMethod(); case "vector_name": return getVectorName(); case "vector_details": return getVectorDetails(); case "transformation_method": return getTransformationMethod(); case "marker": return getMarker(); case "verification_method": return getVerificationMethod(); case "purification_details": return getPurificationDetails(); case "summary": return getSummary(); default: return new DelegatingColumn(column); } } /** * The value of _pdbx_entity_src_gen_clone.entry_id uniquely identifies * a sample consisting of one or more proteins whose structure is * to be determined. This is a pointer to _entry.id. This item may * be a site dependent bar code. * @return StrColumn */ public StrColumn getEntryId() { return delegate.getColumn("entry_id", DelegatingStrColumn::new); } /** * The value of _pdbx_entity_src_gen_clone.entity_id uniquely identifies * each protein contained in the project target protein complex whose * structure is to be determined. This data item is a pointer to _entity.id * in the ENTITY category. This item may be a site dependent bar code. * @return StrColumn */ public StrColumn getEntityId() { return delegate.getColumn("entity_id", DelegatingStrColumn::new); } /** * This item is the unique identifier for this cloning step. * @return IntColumn */ public IntColumn getStepId() { return delegate.getColumn("step_id", DelegatingIntColumn::new); } /** * This item unique identifier for the next production step. * This allows a workflow to have multiple entry points leading * to a single product. * @return IntColumn */ public IntColumn getNextStepId() { return delegate.getColumn("next_step_id", DelegatingIntColumn::new); } /** * This item is a pointer to pdbx_construct.id in the PDBX_CONSTRUCT * category. The referenced nucleic acid sequence is that of the * cloned product. * @return StrColumn */ public StrColumn getEndConstructId() { return delegate.getColumn("end_construct_id", DelegatingStrColumn::new); } /** * This data item is a pointer to pdbx_robot_system.id in the * PDBX_ROBOT_SYSTEM category. * @return StrColumn */ public StrColumn getRobotId() { return delegate.getColumn("robot_id", DelegatingStrColumn::new); } /** * The date of this production step. * @return StrColumn */ public StrColumn getDate() { return delegate.getColumn("date", DelegatingStrColumn::new); } /** * The method used to insert the gene into the vector. For 'Ligation', an * PDBX_ENTITY_SRC_GEN_CLONE_LIGATION entry with matching .step_id is expected. For * 'Recombination', an PDBX_ENTITY_SRC_GEN_CLONE_RECOMBINATION entry with matching * .step_id is expected. * @return StrColumn */ public StrColumn getGeneInsertMethod() { return delegate.getColumn("gene_insert_method", DelegatingStrColumn::new); } /** * The name of the vector used in this cloning step. * @return StrColumn */ public StrColumn getVectorName() { return delegate.getColumn("vector_name", DelegatingStrColumn::new); } /** * Details of any modifications made to the named vector. * @return StrColumn */ public StrColumn getVectorDetails() { return delegate.getColumn("vector_details", DelegatingStrColumn::new); } /** * The method used to transform the expression cell line with the vector * @return StrColumn */ public StrColumn getTransformationMethod() { return delegate.getColumn("transformation_method", DelegatingStrColumn::new); } /** * The type of marker included to allow selection of transformed cells * @return StrColumn */ public StrColumn getMarker() { return delegate.getColumn("marker", DelegatingStrColumn::new); } /** * The method used to verify that the incorporated gene is correct * @return StrColumn */ public StrColumn getVerificationMethod() { return delegate.getColumn("verification_method", DelegatingStrColumn::new); } /** * Details of any purification of the product. * @return StrColumn */ public StrColumn getPurificationDetails() { return delegate.getColumn("purification_details", DelegatingStrColumn::new); } /** * Summary of ligation or recombionation cloning used, the associated * verification method and any purification of the product. * @return StrColumn */ public StrColumn getSummary() { return delegate.getColumn("summary", DelegatingStrColumn::new); } }PdbxEntitySrcGenCloneLigation.java000066400000000000000000000070721476632315300342550ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mmpackage org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * This category contains details for the ligation-based cloning steps used in * the overall protein production process. * _pdbx_entity_src_gen_clone_ligation.clone_step_id in this category * must point at a defined _pdbx_entity_src_gen_clone.step_id. The details in * PDBX_ENTITY_SRC_GEN_CLONE_LIGATION extend the details in PDBX_ENTITY_SRC_GEN_CLONE * to cover ligation dependent cloning steps. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxEntitySrcGenCloneLigation extends DelegatingCategory { public PdbxEntitySrcGenCloneLigation(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "entry_id": return getEntryId(); case "entity_id": return getEntityId(); case "step_id": return getStepId(); case "cleavage_enzymes": return getCleavageEnzymes(); case "ligation_enzymes": return getLigationEnzymes(); case "temperature": return getTemperature(); case "time": return getTime(); case "details": return getDetails(); default: return new DelegatingColumn(column); } } /** * This item is a pointer to _pdbx_entity_src_gen_clone.entry_id in the * PDBX_ENTITY_SRC_GEN_CLONE category. * @return StrColumn */ public StrColumn getEntryId() { return delegate.getColumn("entry_id", DelegatingStrColumn::new); } /** * This item is a pointer to _pdbx_entity_src_gen_clone.entity_id in the * PDBX_ENTITY_SRC_GEN_CLONE category. * @return StrColumn */ public StrColumn getEntityId() { return delegate.getColumn("entity_id", DelegatingStrColumn::new); } /** * This item is a pointer to _pdbx_entity_src_gen_clone.step_id in the * PDBX_ENTITY_SRC_GEN_CLONE category. * @return IntColumn */ public IntColumn getStepId() { return delegate.getColumn("step_id", DelegatingIntColumn::new); } /** * The names of the enzymes used to cleave the vector. In addition an enzyme * used to blunt the cut ends, etc., should be named here. * @return StrColumn */ public StrColumn getCleavageEnzymes() { return delegate.getColumn("cleavage_enzymes", DelegatingStrColumn::new); } /** * The names of the enzymes used to ligate the gene into the cleaved vector. * @return StrColumn */ public StrColumn getLigationEnzymes() { return delegate.getColumn("ligation_enzymes", DelegatingStrColumn::new); } /** * The temperature at which the ligation experiment was performed, in degrees * celsius. * @return FloatColumn */ public FloatColumn getTemperature() { return delegate.getColumn("temperature", DelegatingFloatColumn::new); } /** * The duration of the ligation reaction in minutes. * @return IntColumn */ public IntColumn getTime() { return delegate.getColumn("time", DelegatingIntColumn::new); } /** * Any details to be associated with this ligation step, e.g. the protocol. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } }PdbxEntitySrcGenCloneRecombination.java000066400000000000000000000060071476632315300352750ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mmpackage org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * This category contains details for the recombination-based cloning steps * used in the overall protein production process. It is assumed that these * reactions will use commercially available kits. * _pdbx_entity_src_gen_clone_recombination.clone_step_id in this category * must point at a defined _pdbx_entity_src_gen_clone.step_id. The details in * PDBX_ENTITY_SRC_GEN_CLONE_RECOMBINATION extend the details in PDBX_ENTITY_SRC_GEN_CLONE * to cover recombination dependent cloning steps. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxEntitySrcGenCloneRecombination extends DelegatingCategory { public PdbxEntitySrcGenCloneRecombination(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "entry_id": return getEntryId(); case "entity_id": return getEntityId(); case "step_id": return getStepId(); case "system": return getSystem(); case "recombination_enzymes": return getRecombinationEnzymes(); case "details": return getDetails(); default: return new DelegatingColumn(column); } } /** * This item is a pointer to _pdbx_entity_src_gen_clone.entry_id in the * PDBX_ENTITY_SRC_GEN_CLONE category. * @return StrColumn */ public StrColumn getEntryId() { return delegate.getColumn("entry_id", DelegatingStrColumn::new); } /** * This item is a pointer to _pdbx_entity_src_gen_clone.entity_id in the * PDBX_ENTITY_SRC_GEN_CLONE category. * @return StrColumn */ public StrColumn getEntityId() { return delegate.getColumn("entity_id", DelegatingStrColumn::new); } /** * This item is a pointer to _pdbx_entity_src_gen_clone.step_id in the * PDBX_ENTITY_SRC_GEN_CLONE category. * @return IntColumn */ public IntColumn getStepId() { return delegate.getColumn("step_id", DelegatingIntColumn::new); } /** * The name of the recombination system. * @return StrColumn */ public StrColumn getSystem() { return delegate.getColumn("system", DelegatingStrColumn::new); } /** * The names of the enzymes used for this recombination step. * @return StrColumn */ public StrColumn getRecombinationEnzymes() { return delegate.getColumn("recombination_enzymes", DelegatingStrColumn::new); } /** * Any details to be associated with this recombination step, e.g. the protocol * or differences from the manufacturer's specified protocol. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } }PdbxEntitySrcGenDepositorInfo.java000066400000000000000000000161361476632315300343130ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mmpackage org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_ENTITY_SRC_GEN_DEPOSITOR_INFO category record details of * the source from which the entity was obtained in cases * where the source was genetically manipulated. The * following are treated separately: items pertaining to the tissue * from which the gene was obtained, items pertaining to the host * organism for gene expression and items pertaining to the actual * producing organism (plasmid). */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxEntitySrcGenDepositorInfo extends DelegatingCategory { public PdbxEntitySrcGenDepositorInfo(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "src_id": return getSrcId(); case "entity_id": return getEntityId(); case "seq_type": return getSeqType(); case "beg_seq_num": return getBegSeqNum(); case "end_seq_num": return getEndSeqNum(); case "gene_src_gene": return getGeneSrcGene(); case "gene_src_scientific_name": return getGeneSrcScientificName(); case "host_org_gene": return getHostOrgGene(); case "host_org_scientific_name": return getHostOrgScientificName(); case "host_org_strain": return getHostOrgStrain(); case "gene_src_ncbi_taxonomy_id": return getGeneSrcNcbiTaxonomyId(); case "host_org_ncbi_taxonomy_id": return getHostOrgNcbiTaxonomyId(); case "host_org_vector_type": return getHostOrgVectorType(); case "plasmid_name": return getPlasmidName(); default: return new DelegatingColumn(column); } } /** * This data item is an ordinal identifier for entity_src_gen data records. * @return IntColumn */ public IntColumn getSrcId() { return delegate.getColumn("src_id", DelegatingIntColumn::new); } /** * The entity id for this chimeric entity. * * This data item is a pointer to _entity_poly_seq.entity_id * in the ENTITY_POLY_SEQ category. * @return StrColumn */ public StrColumn getEntityId() { return delegate.getColumn("entity_id", DelegatingStrColumn::new); } /** * This data item povides additional information about the sequence type. * @return StrColumn */ public StrColumn getSeqType() { return delegate.getColumn("seq_type", DelegatingStrColumn::new); } /** * The beginning polymer sequence position for the polymer section corresponding * to this source. * * A reference to the sequence position in the entity_poly category. * @return IntColumn */ public IntColumn getBegSeqNum() { return delegate.getColumn("beg_seq_num", DelegatingIntColumn::new); } /** * The ending polymer sequence position for the polymer section corresponding * to this source. * * A reference to the sequence position in the entity_poly category. * @return IntColumn */ public IntColumn getEndSeqNum() { return delegate.getColumn("end_seq_num", DelegatingIntColumn::new); } /** * Identifies the gene. * @return StrColumn */ public StrColumn getGeneSrcGene() { return delegate.getColumn("gene_src_gene", DelegatingStrColumn::new); } /** * Scientific name of the organism. * @return StrColumn */ public StrColumn getGeneSrcScientificName() { return delegate.getColumn("gene_src_scientific_name", DelegatingStrColumn::new); } /** * Specific gene which expressed the molecule. * @return StrColumn */ public StrColumn getHostOrgGene() { return delegate.getColumn("host_org_gene", DelegatingStrColumn::new); } /** * The scientific name of the organism that served as host for the * production of the entity. Where full details of the protein * production are available it would be expected that this item * would be derived from _entity_src_gen_express.host_org_scientific_name * or via _entity_src_gen_express.host_org_tax_id * @return StrColumn */ public StrColumn getHostOrgScientificName() { return delegate.getColumn("host_org_scientific_name", DelegatingStrColumn::new); } /** * The strain of the organism in which the entity was * expressed. * @return StrColumn */ public StrColumn getHostOrgStrain() { return delegate.getColumn("host_org_strain", DelegatingStrColumn::new); } /** * NCBI Taxonomy identifier for the gene source organism. * * Reference: * * Wheeler DL, Chappey C, Lash AE, Leipe DD, Madden TL, Schuler GD, * Tatusova TA, Rapp BA (2000). Database resources of the National * Center for Biotechnology Information. Nucleic Acids Res 2000 Jan * 1;28(1):10-4 * * Benson DA, Karsch-Mizrachi I, Lipman DJ, Ostell J, Rapp BA, * Wheeler DL (2000). GenBank. Nucleic Acids Res 2000 Jan 1;28(1):15-18. * @return IntColumn */ public IntColumn getGeneSrcNcbiTaxonomyId() { return delegate.getColumn("gene_src_ncbi_taxonomy_id", DelegatingIntColumn::new); } /** * NCBI Taxonomy identifier for the expression system organism. * * Reference: * * Wheeler DL, Chappey C, Lash AE, Leipe DD, Madden TL, Schuler GD, * Tatusova TA, Rapp BA (2000). Database resources of the National * Center for Biotechnology Information. Nucleic Acids Res 2000 Jan * 1;28(1):10-4 * * Benson DA, Karsch-Mizrachi I, Lipman DJ, Ostell J, Rapp BA, * Wheeler DL (2000). GenBank. Nucleic Acids Res 2000 Jan 1;28(1):15-18. * @return IntColumn */ public IntColumn getHostOrgNcbiTaxonomyId() { return delegate.getColumn("host_org_ncbi_taxonomy_id", DelegatingIntColumn::new); } /** * Identifies the type of vector used (plasmid, virus, or cosmid). * Where full details of the protein production are available it * would be expected that this item would be derived from * _entity_src_gen_express.vector_type. * @return StrColumn */ public StrColumn getHostOrgVectorType() { return delegate.getColumn("host_org_vector_type", DelegatingStrColumn::new); } /** * The name of the plasmid that produced the entity in the host * organism. Where full details of the protein production are available * it would be expected that this item would be derived from * _pdbx_construct.name of the construct pointed to from * _entity_src_gen_express.plasmid_id. * @return StrColumn */ public StrColumn getPlasmidName() { return delegate.getColumn("plasmid_name", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxEntitySrcGenExpress.java000066400000000000000000000330371476632315300332360ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * This category contains details for the EXPRESSION steps used in * the overall protein production process. It is hoped that this category * will cover all forms of cell-based expression by reading induction as * induction/transformation/transfection. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxEntitySrcGenExpress extends DelegatingCategory { public PdbxEntitySrcGenExpress(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "entry_id": return getEntryId(); case "entity_id": return getEntityId(); case "step_id": return getStepId(); case "next_step_id": return getNextStepId(); case "end_construct_id": return getEndConstructId(); case "robot_id": return getRobotId(); case "date": return getDate(); case "promoter_type": return getPromoterType(); case "plasmid_id": return getPlasmidId(); case "vector_type": return getVectorType(); case "N_terminal_seq_tag": return getNTerminalSeqTag(); case "C_terminal_seq_tag": return getCTerminalSeqTag(); case "host_org_scientific_name": return getHostOrgScientificName(); case "host_org_common_name": return getHostOrgCommonName(); case "host_org_variant": return getHostOrgVariant(); case "host_org_strain": return getHostOrgStrain(); case "host_org_tissue": return getHostOrgTissue(); case "host_org_culture_collection": return getHostOrgCultureCollection(); case "host_org_cell_line": return getHostOrgCellLine(); case "host_org_tax_id": return getHostOrgTaxId(); case "host_org_details": return getHostOrgDetails(); case "culture_base_media": return getCultureBaseMedia(); case "culture_additives": return getCultureAdditives(); case "culture_volume": return getCultureVolume(); case "culture_time": return getCultureTime(); case "culture_temperature": return getCultureTemperature(); case "inducer": return getInducer(); case "inducer_concentration": return getInducerConcentration(); case "induction_details": return getInductionDetails(); case "multiplicity_of_infection": return getMultiplicityOfInfection(); case "induction_timepoint": return getInductionTimepoint(); case "induction_temperature": return getInductionTemperature(); case "harvesting_details": return getHarvestingDetails(); case "storage_details": return getStorageDetails(); case "summary": return getSummary(); default: return new DelegatingColumn(column); } } /** * The value of _pdbx_entity_src_gen_express.entry_id uniquely identifies * a sample consisting of one or more proteins whose structure is * to be determined. This is a pointer to _entry.id. This item may * be a site dependent bar code. * @return StrColumn */ public StrColumn getEntryId() { return delegate.getColumn("entry_id", DelegatingStrColumn::new); } /** * The value of _pdbx_entity_src_gen_express.entity_id uniquely identifies * each protein contained in the project target complex proteins whose * structure is to be determined. This data item is a pointer to _entity.id * in the ENTITY category. * This item may be a site dependent bar code. * @return StrColumn */ public StrColumn getEntityId() { return delegate.getColumn("entity_id", DelegatingStrColumn::new); } /** * This item is the unique identifier for this expression step. * @return IntColumn */ public IntColumn getStepId() { return delegate.getColumn("step_id", DelegatingIntColumn::new); } /** * This item unique identifier for the next production step. This allows * a workflow to have multiple entry points leading to a single product. * @return IntColumn */ public IntColumn getNextStepId() { return delegate.getColumn("next_step_id", DelegatingIntColumn::new); } /** * This item is a pointer to pdbx_construct.id in the PDBX_CONSTRUCT * category. The referenced sequence is expected to be the amino * acid sequence of the expressed product. * @return StrColumn */ public StrColumn getEndConstructId() { return delegate.getColumn("end_construct_id", DelegatingStrColumn::new); } /** * This data item is a pointer to pdbx_robot_system.id * in the PDBX_ROBOT_SYSTEM category. * @return StrColumn */ public StrColumn getRobotId() { return delegate.getColumn("robot_id", DelegatingStrColumn::new); } /** * The date of production step. * @return StrColumn */ public StrColumn getDate() { return delegate.getColumn("date", DelegatingStrColumn::new); } /** * The nature of the promoter controlling expression of the gene. * @return StrColumn */ public StrColumn getPromoterType() { return delegate.getColumn("promoter_type", DelegatingStrColumn::new); } /** * This item is a pointer to _pdbx_construct.id in the * PDBX_CONSTRUCT category. The referenced entry will contain * the nucleotide sequence that is to be expressed, including tags. * @return StrColumn */ public StrColumn getPlasmidId() { return delegate.getColumn("plasmid_id", DelegatingStrColumn::new); } /** * Identifies the type of vector used (plasmid, virus, or cosmid) * in the expression system. * @return StrColumn */ public StrColumn getVectorType() { return delegate.getColumn("vector_type", DelegatingStrColumn::new); } /** * Any N-terminal sequence tag as a string of one letter amino acid codes. * @return StrColumn */ public StrColumn getNTerminalSeqTag() { return delegate.getColumn("N_terminal_seq_tag", DelegatingStrColumn::new); } /** * Any C-terminal sequence tag as a string of one letter amino acid codes * @return StrColumn */ public StrColumn getCTerminalSeqTag() { return delegate.getColumn("C_terminal_seq_tag", DelegatingStrColumn::new); } /** * The scientific name of the organism that served as host for the * expression system. It is expected that either this item or * _pdbx_entity_src_gen_express.host_org_tax_id should be populated. * @return StrColumn */ public StrColumn getHostOrgScientificName() { return delegate.getColumn("host_org_scientific_name", DelegatingStrColumn::new); } /** * The common name of the organism that served as host for the * expression system. Where _pdbx_entity_src_gen_express.host_org_tax_id * is populated it is expected that this item may be derived by * look up against the taxonomy database. * @return StrColumn */ public StrColumn getHostOrgCommonName() { return delegate.getColumn("host_org_common_name", DelegatingStrColumn::new); } /** * The vairant of the organism that served as host for the expression * system. Where _pdbx_entity_src_gen_express.host_org_tax_id is * populated it is expected that this item may be derived by a * look up against the taxonomy database. * @return StrColumn */ public StrColumn getHostOrgVariant() { return delegate.getColumn("host_org_variant", DelegatingStrColumn::new); } /** * The strain of the organism that served as host for the expression * system. Where _pdbx_entity_src_gen_express.host_org_tax_id is * populated it is expected that this item may be derived by a * look up against the taxonomy database. * @return StrColumn */ public StrColumn getHostOrgStrain() { return delegate.getColumn("host_org_strain", DelegatingStrColumn::new); } /** * The specific tissue which expressed the molecule. * @return StrColumn */ public StrColumn getHostOrgTissue() { return delegate.getColumn("host_org_tissue", DelegatingStrColumn::new); } /** * Culture collection of the expression system * @return StrColumn */ public StrColumn getHostOrgCultureCollection() { return delegate.getColumn("host_org_culture_collection", DelegatingStrColumn::new); } /** * A specific line of cells used as the expression system * @return StrColumn */ public StrColumn getHostOrgCellLine() { return delegate.getColumn("host_org_cell_line", DelegatingStrColumn::new); } /** * The id for the NCBI taxonomy node corresponding to the organism that * served as host for the expression system. * @return StrColumn */ public StrColumn getHostOrgTaxId() { return delegate.getColumn("host_org_tax_id", DelegatingStrColumn::new); } /** * A description of special aspects of the organism that served as * host for the expression system. * @return StrColumn */ public StrColumn getHostOrgDetails() { return delegate.getColumn("host_org_details", DelegatingStrColumn::new); } /** * The name of the base media in which the expression host was grown. * @return StrColumn */ public StrColumn getCultureBaseMedia() { return delegate.getColumn("culture_base_media", DelegatingStrColumn::new); } /** * Any additives to the base media in which the expression host was grown. * @return StrColumn */ public StrColumn getCultureAdditives() { return delegate.getColumn("culture_additives", DelegatingStrColumn::new); } /** * The volume of media in milliliters in which the expression host was grown. * @return FloatColumn */ public FloatColumn getCultureVolume() { return delegate.getColumn("culture_volume", DelegatingFloatColumn::new); } /** * The time in hours for which the expression host was allowed to grow * prior to induction/transformation/transfection. * @return FloatColumn */ public FloatColumn getCultureTime() { return delegate.getColumn("culture_time", DelegatingFloatColumn::new); } /** * The temperature in degrees celsius at which the expression host was allowed * to grow prior to induction/transformation/transfection. * @return FloatColumn */ public FloatColumn getCultureTemperature() { return delegate.getColumn("culture_temperature", DelegatingFloatColumn::new); } /** * The chemical name of the inducing agent. * @return StrColumn */ public StrColumn getInducer() { return delegate.getColumn("inducer", DelegatingStrColumn::new); } /** * Concentration of the inducing agent. * @return FloatColumn */ public FloatColumn getInducerConcentration() { return delegate.getColumn("inducer_concentration", DelegatingFloatColumn::new); } /** * Details of induction/transformation/transfection. * @return StrColumn */ public StrColumn getInductionDetails() { return delegate.getColumn("induction_details", DelegatingStrColumn::new); } /** * The multiplicity of infection for genes introduced by transfection, eg. * for baculovirus-based expression. * @return FloatColumn */ public FloatColumn getMultiplicityOfInfection() { return delegate.getColumn("multiplicity_of_infection", DelegatingFloatColumn::new); } /** * The time in hours after induction/transformation/transfection at which * the optical density of the culture was measured. * @return FloatColumn */ public FloatColumn getInductionTimepoint() { return delegate.getColumn("induction_timepoint", DelegatingFloatColumn::new); } /** * The temperature in celsius at which the induced/transformed/transfected * cells were grown. * @return FloatColumn */ public FloatColumn getInductionTemperature() { return delegate.getColumn("induction_temperature", DelegatingFloatColumn::new); } /** * Details of the harvesting protocol. * @return StrColumn */ public StrColumn getHarvestingDetails() { return delegate.getColumn("harvesting_details", DelegatingStrColumn::new); } /** * Details of how the harvested culture was stored. * @return StrColumn */ public StrColumn getStorageDetails() { return delegate.getColumn("storage_details", DelegatingStrColumn::new); } /** * Summary of the details of the expression steps used in protein production. * @return StrColumn */ public StrColumn getSummary() { return delegate.getColumn("summary", DelegatingStrColumn::new); } }PdbxEntitySrcGenExpressTimepoint.java000066400000000000000000000051341476632315300350450ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mmpackage org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * This category contains details for OD time series used to monitor a * given EXPRESSION step used in the overall protein production process. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxEntitySrcGenExpressTimepoint extends DelegatingCategory { public PdbxEntitySrcGenExpressTimepoint(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "entry_id": return getEntryId(); case "entity_id": return getEntityId(); case "step_id": return getStepId(); case "serial": return getSerial(); case "OD": return getOD(); case "time": return getTime(); default: return new DelegatingColumn(column); } } /** * The value of _pdbx_entity_src_gen_express_timepoint.entry_id is a pointer * to _pdbx_entity_src_gen_express.entry_id * @return StrColumn */ public StrColumn getEntryId() { return delegate.getColumn("entry_id", DelegatingStrColumn::new); } /** * The value of _pdbx_entity_src_gen_express_timepoint.entity_id is a pointer * to _pdbx_entity_src_gen_express.entity_id * @return StrColumn */ public StrColumn getEntityId() { return delegate.getColumn("entity_id", DelegatingStrColumn::new); } /** * This item is a pointer to _pdbx_entity_src_gen_express.step_id * @return IntColumn */ public IntColumn getStepId() { return delegate.getColumn("step_id", DelegatingIntColumn::new); } /** * This items uniquely defines a timepoint within a series. * @return IntColumn */ public IntColumn getSerial() { return delegate.getColumn("serial", DelegatingIntColumn::new); } /** * The optical density of the expression culture in arbitrary units at the * timepoint specified. * @return IntColumn */ public IntColumn getOD() { return delegate.getColumn("OD", DelegatingIntColumn::new); } /** * The time in hours after induction/transformation/transfection at which * the optical density of the culture was measured. * @return IntColumn */ public IntColumn getTime() { return delegate.getColumn("time", DelegatingIntColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxEntitySrcGenFract.java000066400000000000000000000130051476632315300326350ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * This category contains details for the fraction steps used in * the overall protein production process. Examples of fractionation * steps are centrifugation and magnetic bead pull-down purification. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxEntitySrcGenFract extends DelegatingCategory { public PdbxEntitySrcGenFract(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "entry_id": return getEntryId(); case "entity_id": return getEntityId(); case "step_id": return getStepId(); case "next_step_id": return getNextStepId(); case "end_construct_id": return getEndConstructId(); case "robot_id": return getRobotId(); case "date": return getDate(); case "method": return getMethod(); case "temperature": return getTemperature(); case "details": return getDetails(); case "protein_location": return getProteinLocation(); case "protein_volume": return getProteinVolume(); case "protein_yield": return getProteinYield(); case "protein_yield_method": return getProteinYieldMethod(); default: return new DelegatingColumn(column); } } /** * The value of _pdbx_entity_src_gen_fract.entry_id uniquely identifies * a sample consisting of one or more proteins whose structure is * to be determined. This is a pointer to _entry.id. This item may * be a site dependent bar code. * @return StrColumn */ public StrColumn getEntryId() { return delegate.getColumn("entry_id", DelegatingStrColumn::new); } /** * The value of _pdbx_entity_src_gen_fract.entity_id uniquely identifies * each protein contained in the project target protein complex whose * structure is to be determined. This data item is a pointer to _entity.id * in the ENTITY category. This item may be a site dependent bar code. * @return StrColumn */ public StrColumn getEntityId() { return delegate.getColumn("entity_id", DelegatingStrColumn::new); } /** * This item is the unique identifier for this fractionation step. * @return IntColumn */ public IntColumn getStepId() { return delegate.getColumn("step_id", DelegatingIntColumn::new); } /** * This item unique identifier for the next production step. This allows * a workflow to have multiple entry points leading to a single product. * @return IntColumn */ public IntColumn getNextStepId() { return delegate.getColumn("next_step_id", DelegatingIntColumn::new); } /** * This item is a pointer to pdbx_construct.id in the PDBX_CONSTRUCT * category. The referenced sequence is expected to be the amino * acid sequence of the expressed product after the fractionation * step. * @return StrColumn */ public StrColumn getEndConstructId() { return delegate.getColumn("end_construct_id", DelegatingStrColumn::new); } /** * This data item is a pointer to pdbx_robot_system.id * in the PDBX_ROBOT_SYSTEM category. * @return StrColumn */ public StrColumn getRobotId() { return delegate.getColumn("robot_id", DelegatingStrColumn::new); } /** * The date of this production step. * @return StrColumn */ public StrColumn getDate() { return delegate.getColumn("date", DelegatingStrColumn::new); } /** * This item describes the method of fractionation. * @return StrColumn */ public StrColumn getMethod() { return delegate.getColumn("method", DelegatingStrColumn::new); } /** * The temperature in degrees celsius at which the fractionation was performed. * @return FloatColumn */ public FloatColumn getTemperature() { return delegate.getColumn("temperature", DelegatingFloatColumn::new); } /** * String value containing details of the fractionation. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } /** * The fraction containing the protein of interest. * @return StrColumn */ public StrColumn getProteinLocation() { return delegate.getColumn("protein_location", DelegatingStrColumn::new); } /** * The volume of the fraction containing the protein. * @return FloatColumn */ public FloatColumn getProteinVolume() { return delegate.getColumn("protein_volume", DelegatingFloatColumn::new); } /** * The yield in milligrams of protein from the fractionation. * @return FloatColumn */ public FloatColumn getProteinYield() { return delegate.getColumn("protein_yield", DelegatingFloatColumn::new); } /** * The method used to determine the yield * @return StrColumn */ public StrColumn getProteinYieldMethod() { return delegate.getColumn("protein_yield_method", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxEntitySrcGenLysis.java000066400000000000000000000121051476632315300327010ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * This category contains details for the cell lysis steps used in * the overall protein production process. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxEntitySrcGenLysis extends DelegatingCategory { public PdbxEntitySrcGenLysis(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "entry_id": return getEntryId(); case "entity_id": return getEntityId(); case "step_id": return getStepId(); case "next_step_id": return getNextStepId(); case "end_construct_id": return getEndConstructId(); case "robot_id": return getRobotId(); case "date": return getDate(); case "method": return getMethod(); case "buffer_id": return getBufferId(); case "buffer_volume": return getBufferVolume(); case "temperature": return getTemperature(); case "time": return getTime(); case "details": return getDetails(); default: return new DelegatingColumn(column); } } /** * The value of _pdbx_entity_src_gen_lysis.entry_id uniquely identifies * a sample consisting of one or more proteins whose structure is * to be determined. This is a pointer to _entry.id. This item may * be a site dependent bar code. * @return StrColumn */ public StrColumn getEntryId() { return delegate.getColumn("entry_id", DelegatingStrColumn::new); } /** * The value of _pdbx_entity_src_gen_lysis.entity_id uniquely identifies * each protein contained in the project target protein complex whose * structure is to be determined. This data item is a pointer to _entity.id * in the ENTITY category. This item may be a site dependent bar code. * @return StrColumn */ public StrColumn getEntityId() { return delegate.getColumn("entity_id", DelegatingStrColumn::new); } /** * This item is the unique identifier for this lysis step. * @return IntColumn */ public IntColumn getStepId() { return delegate.getColumn("step_id", DelegatingIntColumn::new); } /** * This item unique identifier for the next production step. This allows * a workflow to have multiple entry points leading to a single product. * @return IntColumn */ public IntColumn getNextStepId() { return delegate.getColumn("next_step_id", DelegatingIntColumn::new); } /** * This item is a pointer to pdbx_construct.id in the PDBX_CONSTRUCT * category. The referenced sequence is expected to be the amino * acid sequence of the expressed product after lysis. * @return StrColumn */ public StrColumn getEndConstructId() { return delegate.getColumn("end_construct_id", DelegatingStrColumn::new); } /** * This data item is a pointer to pdbx_robot_system.id * in the PDBX_ROBOT_SYSTEM category. * @return StrColumn */ public StrColumn getRobotId() { return delegate.getColumn("robot_id", DelegatingStrColumn::new); } /** * The date of this production step. * @return StrColumn */ public StrColumn getDate() { return delegate.getColumn("date", DelegatingStrColumn::new); } /** * The lysis method. * @return StrColumn */ public StrColumn getMethod() { return delegate.getColumn("method", DelegatingStrColumn::new); } /** * This item is a pointer to pdbx_buffer.id in the PDBX_BUFFER category. * The referenced buffer is that in which the lysis was performed. * @return StrColumn */ public StrColumn getBufferId() { return delegate.getColumn("buffer_id", DelegatingStrColumn::new); } /** * The volume in milliliters of buffer in which the lysis was performed. * @return FloatColumn */ public FloatColumn getBufferVolume() { return delegate.getColumn("buffer_volume", DelegatingFloatColumn::new); } /** * The temperature in degrees celsius at which the lysis was performed. * @return FloatColumn */ public FloatColumn getTemperature() { return delegate.getColumn("temperature", DelegatingFloatColumn::new); } /** * The time in seconds of the lysis experiment. * @return FloatColumn */ public FloatColumn getTime() { return delegate.getColumn("time", DelegatingFloatColumn::new); } /** * String value containing details of the lysis protocol. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } }PdbxEntitySrcGenProdDigest.java000066400000000000000000000116221476632315300335660ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mmpackage org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * This category contains details for the DIGEST steps used in * the overall protein production process. The digestion is assumed * to be applied to the result of the previous production step, or the * gene source if this is the first production step. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxEntitySrcGenProdDigest extends DelegatingCategory { public PdbxEntitySrcGenProdDigest(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "entry_id": return getEntryId(); case "entity_id": return getEntityId(); case "step_id": return getStepId(); case "next_step_id": return getNextStepId(); case "end_construct_id": return getEndConstructId(); case "robot_id": return getRobotId(); case "date": return getDate(); case "restriction_enzyme_1": return getRestrictionEnzyme1(); case "restriction_enzyme_2": return getRestrictionEnzyme2(); case "purification_details": return getPurificationDetails(); case "summary": return getSummary(); default: return new DelegatingColumn(column); } } /** * The value of _pdbx_entity_src_gen_prod_digest.entry_id uniquely identifies * a sample consisting of one or more proteins whose structure is * to be determined. This is a pointer to _entry.id. This item may * be a site dependent bar code. * @return StrColumn */ public StrColumn getEntryId() { return delegate.getColumn("entry_id", DelegatingStrColumn::new); } /** * The value of _pdbx_entity_src_gen_prod_digest.entity_id uniquely identifies * each protein contained in the project target protein complex whose * structure is to be determined. This data item is a pointer to _entity.id * in the ENTITY category. This item may be a site dependent bar code. * @return StrColumn */ public StrColumn getEntityId() { return delegate.getColumn("entity_id", DelegatingStrColumn::new); } /** * This item is the unique identifier for this digestion step. * @return IntColumn */ public IntColumn getStepId() { return delegate.getColumn("step_id", DelegatingIntColumn::new); } /** * This item unique identifier for the next production step. This allows * a workflow to have multiple entry points leading to a single product. * @return IntColumn */ public IntColumn getNextStepId() { return delegate.getColumn("next_step_id", DelegatingIntColumn::new); } /** * This item is a pointer to pdbx_construct.id in the * PDBX_CONSTRUCT category. The referenced nucleic acid sequence * is that of the digest product * @return StrColumn */ public StrColumn getEndConstructId() { return delegate.getColumn("end_construct_id", DelegatingStrColumn::new); } /** * This data item is a pointer to pdbx_robot_system.id * in the PDBX_ROBOT_SYSTEM category. * @return StrColumn */ public StrColumn getRobotId() { return delegate.getColumn("robot_id", DelegatingStrColumn::new); } /** * The date of this production step. * @return StrColumn */ public StrColumn getDate() { return delegate.getColumn("date", DelegatingStrColumn::new); } /** * The first enzyme used in the restriction digestion. The sites at * which this cuts can be derived from the sequence. * @return StrColumn */ public StrColumn getRestrictionEnzyme1() { return delegate.getColumn("restriction_enzyme_1", DelegatingStrColumn::new); } /** * The second enzyme used in the restriction digestion. The sites at * which this cuts can be derived from the sequence. * @return StrColumn */ public StrColumn getRestrictionEnzyme2() { return delegate.getColumn("restriction_enzyme_2", DelegatingStrColumn::new); } /** * String value containing details of any purification of the * product of the digestion. * @return StrColumn */ public StrColumn getPurificationDetails() { return delegate.getColumn("purification_details", DelegatingStrColumn::new); } /** * Summary of the details of restriction digestion any purification of the * product of the digestion. * @return StrColumn */ public StrColumn getSummary() { return delegate.getColumn("summary", DelegatingStrColumn::new); } }PdbxEntitySrcGenProdOther.java000066400000000000000000000102271476632315300334300ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mmpackage org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * This category contains details for process steps that are * not explicitly catered for elsewhere. It provides some basic * details as well as placeholders for a list of parameters and * values (the category PDBX_ENTITY_SRC_GEN_PROD_OTHER_PARAMETER). * Note that processes that have been modelled explicitly should * not be represented using this category. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxEntitySrcGenProdOther extends DelegatingCategory { public PdbxEntitySrcGenProdOther(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "entry_id": return getEntryId(); case "entity_id": return getEntityId(); case "step_id": return getStepId(); case "next_step_id": return getNextStepId(); case "end_construct_id": return getEndConstructId(); case "robot_id": return getRobotId(); case "date": return getDate(); case "process_name": return getProcessName(); case "details": return getDetails(); default: return new DelegatingColumn(column); } } /** * The value of _pdbx_entity_src_gen_prod_other.entry_id uniquely identifies * a sample consisting of one or more proteins whose structure is * to be determined. This is a pointer to _entry.id. This item may * be a site dependent bar code. * @return StrColumn */ public StrColumn getEntryId() { return delegate.getColumn("entry_id", DelegatingStrColumn::new); } /** * The value of _pdbx_entity_src_gen_prod_other.entity_id uniquely identifies * each protein contained in the project target protein complex whose * structure is to be determined. This data item is a pointer to _entity.id * in the ENTITY category. This item may be a site dependent bar code. * @return StrColumn */ public StrColumn getEntityId() { return delegate.getColumn("entity_id", DelegatingStrColumn::new); } /** * This item is the unique identifier for this process step. * @return IntColumn */ public IntColumn getStepId() { return delegate.getColumn("step_id", DelegatingIntColumn::new); } /** * This item unique identifier for the next production step. * This allows a workflow to have multiple entry points leading * to a single product. * @return IntColumn */ public IntColumn getNextStepId() { return delegate.getColumn("next_step_id", DelegatingIntColumn::new); } /** * This item is a pointer to pdbx_construct.id in the PDBX_CONSTRUCT * category. The referenced nucleic acid sequence is that of the * product of the process step. * @return StrColumn */ public StrColumn getEndConstructId() { return delegate.getColumn("end_construct_id", DelegatingStrColumn::new); } /** * This data item is a pointer to pdbx_robot_system.id in the * PDBX_ROBOT_SYSTEM category. The referenced robot is the * robot responsible for the process step * @return StrColumn */ public StrColumn getRobotId() { return delegate.getColumn("robot_id", DelegatingStrColumn::new); } /** * The date of this process step. * @return StrColumn */ public StrColumn getDate() { return delegate.getColumn("date", DelegatingStrColumn::new); } /** * Name of this process step. * @return StrColumn */ public StrColumn getProcessName() { return delegate.getColumn("process_name", DelegatingStrColumn::new); } /** * Additional details of this process step. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } }PdbxEntitySrcGenProdOtherParameter.java000066400000000000000000000047271476632315300353010ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mmpackage org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * This category contains parameters and values required to capture * information about a particular process step */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxEntitySrcGenProdOtherParameter extends DelegatingCategory { public PdbxEntitySrcGenProdOtherParameter(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "entry_id": return getEntryId(); case "entity_id": return getEntityId(); case "step_id": return getStepId(); case "parameter": return getParameter(); case "value": return getValue(); case "details": return getDetails(); default: return new DelegatingColumn(column); } } /** * The value of _pdbx_entity_src_gen_prod_other_parameter.entry_id is a pointer * to _pdbx_entity_src_gen_prod_other.entry.id * @return StrColumn */ public StrColumn getEntryId() { return delegate.getColumn("entry_id", DelegatingStrColumn::new); } /** * The value of _pdbx_entity_src_gen_prod_other_parameter.entity_id is a pointer * to _pdbx_entity_src_gen_prod_other.entity_id * @return StrColumn */ public StrColumn getEntityId() { return delegate.getColumn("entity_id", DelegatingStrColumn::new); } /** * This item is a pointer to _pdbx_entity_src_gen_prod_other.step_id * @return IntColumn */ public IntColumn getStepId() { return delegate.getColumn("step_id", DelegatingIntColumn::new); } /** * The name of the parameter associated with the process step * @return StrColumn */ public StrColumn getParameter() { return delegate.getColumn("parameter", DelegatingStrColumn::new); } /** * The value of the parameter * @return StrColumn */ public StrColumn getValue() { return delegate.getColumn("value", DelegatingStrColumn::new); } /** * Additional details about the parameter * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxEntitySrcGenProdPcr.java000066400000000000000000000125061476632315300331540ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * This category contains details for the PCR steps used in * the overall protein production process. The PCR is assumed * to be applied to the result of the previous production step, or the * gene source if this is the first production step. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxEntitySrcGenProdPcr extends DelegatingCategory { public PdbxEntitySrcGenProdPcr(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "entry_id": return getEntryId(); case "entity_id": return getEntityId(); case "step_id": return getStepId(); case "next_step_id": return getNextStepId(); case "end_construct_id": return getEndConstructId(); case "robot_id": return getRobotId(); case "date": return getDate(); case "forward_primer_id": return getForwardPrimerId(); case "reverse_primer_id": return getReversePrimerId(); case "reaction_details": return getReactionDetails(); case "purification_details": return getPurificationDetails(); case "summary": return getSummary(); default: return new DelegatingColumn(column); } } /** * The value of _pdbx_entity_src_gen_prod_pcr.entry_id uniquely identifies * a sample consisting of one or more proteins whose structure is * to be determined. This is a pointer to _entry.id. This item may * be a site dependent bar code. * @return StrColumn */ public StrColumn getEntryId() { return delegate.getColumn("entry_id", DelegatingStrColumn::new); } /** * The value of _pdbx_entity_src_gen_prod_pcr.entity_id uniquely identifies * each protein contained in the project target protein complex whose * structure is to be determined. This data item is a pointer to _entity.id * in the ENTITY category. This item may be a site dependent bar code. * @return StrColumn */ public StrColumn getEntityId() { return delegate.getColumn("entity_id", DelegatingStrColumn::new); } /** * This item is the unique identifier for this PCR step. * @return IntColumn */ public IntColumn getStepId() { return delegate.getColumn("step_id", DelegatingIntColumn::new); } /** * This item unique identifier for the next production step. * This allows a workflow to have multiple entry points leading * to a single product. * @return IntColumn */ public IntColumn getNextStepId() { return delegate.getColumn("next_step_id", DelegatingIntColumn::new); } /** * This item is a pointer to pdbx_construct.id in the PDBX_CONSTRUCT * category. The referenced nucleic acid sequence is that of the * PCR product. * @return StrColumn */ public StrColumn getEndConstructId() { return delegate.getColumn("end_construct_id", DelegatingStrColumn::new); } /** * This data item is a pointer to pdbx_robot_system.id in the * PDBX_ROBOT_SYSTEM category. The referenced robot is the * robot responsible for the PCR reaction (normally the heat * cycler). * @return StrColumn */ public StrColumn getRobotId() { return delegate.getColumn("robot_id", DelegatingStrColumn::new); } /** * The date of this production step. * @return StrColumn */ public StrColumn getDate() { return delegate.getColumn("date", DelegatingStrColumn::new); } /** * This item is a pointer to pdbx_construct.id in the PDBX_CONSTRUCT category. * The referenced nucleic acid sequence is that of the forward primer. * @return StrColumn */ public StrColumn getForwardPrimerId() { return delegate.getColumn("forward_primer_id", DelegatingStrColumn::new); } /** * This item is a pointer to pdbx_construct.id in the PDBX_CONSTRUCT category. * The referenced nucleic acid sequence is that of the reverse primer. * @return StrColumn */ public StrColumn getReversePrimerId() { return delegate.getColumn("reverse_primer_id", DelegatingStrColumn::new); } /** * String value containing details of the PCR reaction. * @return StrColumn */ public StrColumn getReactionDetails() { return delegate.getColumn("reaction_details", DelegatingStrColumn::new); } /** * String value containing details of any purification of the * product of the PCR reaction. * @return StrColumn */ public StrColumn getPurificationDetails() { return delegate.getColumn("purification_details", DelegatingStrColumn::new); } /** * Summary of the details of the PCR reaction any purification of the * product of the PCR reaction. * @return StrColumn */ public StrColumn getSummary() { return delegate.getColumn("summary", DelegatingStrColumn::new); } }PdbxEntitySrcGenProteolysis.java000066400000000000000000000124741476632315300340640ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mmpackage org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * This category contains details for the protein purification * tag removal steps used in the overall protein production process */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxEntitySrcGenProteolysis extends DelegatingCategory { public PdbxEntitySrcGenProteolysis(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "entry_id": return getEntryId(); case "entity_id": return getEntityId(); case "step_id": return getStepId(); case "next_step_id": return getNextStepId(); case "end_construct_id": return getEndConstructId(); case "robot_id": return getRobotId(); case "date": return getDate(); case "details": return getDetails(); case "protease": return getProtease(); case "protein_protease_ratio": return getProteinProteaseRatio(); case "cleavage_buffer_id": return getCleavageBufferId(); case "cleavage_temperature": return getCleavageTemperature(); case "cleavage_time": return getCleavageTime(); default: return new DelegatingColumn(column); } } /** * The value of _pdbx_entity_src_gen_proteolysis.entry_id uniquely identifies * a sample consisting of one or more proteins whose structure is * to be determined. This is a pointer to _entry.id. This item may * be a site dependent bar code. * @return StrColumn */ public StrColumn getEntryId() { return delegate.getColumn("entry_id", DelegatingStrColumn::new); } /** * The value of _pdbx_entity_src_gen_proteolysis.entity_id uniquely identifies * each protein contained in the project target complex proteins whose * structure is to be determined. This data item is a pointer to _entity.id * in the ENTITY category. This item may be a site dependent bar code. * @return StrColumn */ public StrColumn getEntityId() { return delegate.getColumn("entity_id", DelegatingStrColumn::new); } /** * This item is the unique identifier for this tag removal step. * @return IntColumn */ public IntColumn getStepId() { return delegate.getColumn("step_id", DelegatingIntColumn::new); } /** * This item unique identifier for the next production step. This allows * a workflow to have multiple entry points leading to a single product. * @return IntColumn */ public IntColumn getNextStepId() { return delegate.getColumn("next_step_id", DelegatingIntColumn::new); } /** * This item is a pointer to pdbx_construct.id in the PDBX_CONSTRUCT * category. The referenced sequence is expected to be the amino * acid sequence of the expressed product after the proteolysis * step. * @return StrColumn */ public StrColumn getEndConstructId() { return delegate.getColumn("end_construct_id", DelegatingStrColumn::new); } /** * This data item is a pointer to pdbx_robot_system.id * in the PDBX_ROBOT_SYSTEM category. * @return StrColumn */ public StrColumn getRobotId() { return delegate.getColumn("robot_id", DelegatingStrColumn::new); } /** * The date of production step. * @return StrColumn */ public StrColumn getDate() { return delegate.getColumn("date", DelegatingStrColumn::new); } /** * Details of this tag removal step. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } /** * The name of the protease used for cleavage. * @return StrColumn */ public StrColumn getProtease() { return delegate.getColumn("protease", DelegatingStrColumn::new); } /** * The ratio of protein to protease used for the cleavage. * = mol protein / mol protease * @return FloatColumn */ public FloatColumn getProteinProteaseRatio() { return delegate.getColumn("protein_protease_ratio", DelegatingFloatColumn::new); } /** * This item is a pointer to pdbx_buffer.id in the PDBX_BUFFER category. * The referenced buffer is that in which the cleavage was performed. * @return StrColumn */ public StrColumn getCleavageBufferId() { return delegate.getColumn("cleavage_buffer_id", DelegatingStrColumn::new); } /** * The temperature in degrees celsius at which the cleavage was performed. * @return FloatColumn */ public FloatColumn getCleavageTemperature() { return delegate.getColumn("cleavage_temperature", DelegatingFloatColumn::new); } /** * The time in minutes for the cleavage reaction * @return FloatColumn */ public FloatColumn getCleavageTime() { return delegate.getColumn("cleavage_time", DelegatingFloatColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxEntitySrcGenPure.java000066400000000000000000000150371476632315300325200ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * This category contains details for the final purified protein product. Note * that this category does not contain the amino acid sequence of the protein. * The sequence will be found in the ENTITY_POLY_SEQ entry with matching * entity_id. * Only one PDBX_ENTITY_SRC_GEN_PURE category is allowed per entity, hence there is * no step_id for this category. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxEntitySrcGenPure extends DelegatingCategory { public PdbxEntitySrcGenPure(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "entry_id": return getEntryId(); case "entity_id": return getEntityId(); case "step_id": return getStepId(); case "product_id": return getProductId(); case "date": return getDate(); case "conc_device_id": return getConcDeviceId(); case "conc_details": return getConcDetails(); case "conc_assay_method": return getConcAssayMethod(); case "protein_concentration": return getProteinConcentration(); case "protein_yield": return getProteinYield(); case "protein_purity": return getProteinPurity(); case "protein_oligomeric_state": return getProteinOligomericState(); case "storage_buffer_id": return getStorageBufferId(); case "storage_temperature": return getStorageTemperature(); case "summary": return getSummary(); default: return new DelegatingColumn(column); } } /** * The value of _pdbx_entity_src_gen_pure.entry_id uniquely identifies * a sample consisting of one or more proteins whose structure is * to be determined. This is a pointer to _entry.id. This item may * be a site dependent bar code. * @return StrColumn */ public StrColumn getEntryId() { return delegate.getColumn("entry_id", DelegatingStrColumn::new); } /** * The value of _pdbx_entity_src_gen_pure.entity_id uniquely identifies * each protein contained in the project target complex proteins whose * structure is to be determined. This data item is a pointer to _entity.id * in the ENTITY category. This item may be a site dependent bar code. * @return StrColumn */ public StrColumn getEntityId() { return delegate.getColumn("entity_id", DelegatingStrColumn::new); } /** * This item unique identifier the production step. * @return IntColumn */ public IntColumn getStepId() { return delegate.getColumn("step_id", DelegatingIntColumn::new); } /** * When present, this item should be a globally unique identifier * that identifies the final product. It is envisaged that this * should be the same as and product code associated with the * sample and would provide the key by which information about * the production process may be extracted from the protein * production facility. For files describing the protein * production process (i.e. where _entity.type is 'P' or 'E') * this should have the same value as _entry.id * @return StrColumn */ public StrColumn getProductId() { return delegate.getColumn("product_id", DelegatingStrColumn::new); } /** * The date of production step. * @return StrColumn */ public StrColumn getDate() { return delegate.getColumn("date", DelegatingStrColumn::new); } /** * This data item is a pointer to pdbx_robot_system.id * in the PDBX_ROBOT_SYSTEM category. * @return StrColumn */ public StrColumn getConcDeviceId() { return delegate.getColumn("conc_device_id", DelegatingStrColumn::new); } /** * Details of the protein concentration procedure * @return StrColumn */ public StrColumn getConcDetails() { return delegate.getColumn("conc_details", DelegatingStrColumn::new); } /** * The method used to measure the protein concentration * @return StrColumn */ public StrColumn getConcAssayMethod() { return delegate.getColumn("conc_assay_method", DelegatingStrColumn::new); } /** * The final concentration of the protein. * @return FloatColumn */ public FloatColumn getProteinConcentration() { return delegate.getColumn("protein_concentration", DelegatingFloatColumn::new); } /** * The yield of protein in milligrams. * @return FloatColumn */ public FloatColumn getProteinYield() { return delegate.getColumn("protein_yield", DelegatingFloatColumn::new); } /** * The purity of the protein (percent). * @return FloatColumn */ public FloatColumn getProteinPurity() { return delegate.getColumn("protein_purity", DelegatingFloatColumn::new); } /** * The oligomeric state of the protein. Monomeric is 1, dimeric 2, etc. * @return IntColumn */ public IntColumn getProteinOligomericState() { return delegate.getColumn("protein_oligomeric_state", DelegatingIntColumn::new); } /** * This item is a pointer to pdbx_buffer.id in the PDBX_BUFFER category. * The referenced buffer is that in which the protein was stored. * @return StrColumn */ public StrColumn getStorageBufferId() { return delegate.getColumn("storage_buffer_id", DelegatingStrColumn::new); } /** * The temperature in degrees celsius at which the protein was stored. * @return FloatColumn */ public FloatColumn getStorageTemperature() { return delegate.getColumn("storage_temperature", DelegatingFloatColumn::new); } /** * Summary of the details of protein purification method used to obtain the final * protein product. This description should include any lysis, fractionation, * proteolysis, refolding, chromatography used as well as the method used the * characterize the final product. * @return StrColumn */ public StrColumn getSummary() { return delegate.getColumn("summary", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxEntitySrcGenRefold.java000066400000000000000000000126001476632315300330110ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * This category contains details for the refolding steps used in * the overall protein production process. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxEntitySrcGenRefold extends DelegatingCategory { public PdbxEntitySrcGenRefold(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "entry_id": return getEntryId(); case "entity_id": return getEntityId(); case "step_id": return getStepId(); case "next_step_id": return getNextStepId(); case "end_construct_id": return getEndConstructId(); case "robot_id": return getRobotId(); case "date": return getDate(); case "denature_buffer_id": return getDenatureBufferId(); case "refold_buffer_id": return getRefoldBufferId(); case "temperature": return getTemperature(); case "time": return getTime(); case "storage_buffer_id": return getStorageBufferId(); case "details": return getDetails(); default: return new DelegatingColumn(column); } } /** * The value of _pdbx_entity_src_gen_refold.entry_id uniquely identifies * a sample consisting of one or more proteins whose structure is * to be determined. This is a pointer to _entry.id. This item may * be a site dependent bar code. * @return StrColumn */ public StrColumn getEntryId() { return delegate.getColumn("entry_id", DelegatingStrColumn::new); } /** * The value of _pdbx_entity_src_gen_refold.entity_id uniquely identifies * each protein contained in the project target protein complex whose * structure is to be determined. This data item is a pointer to _entity.id * in the ENTITY category. This item may be a site dependent bar code. * @return StrColumn */ public StrColumn getEntityId() { return delegate.getColumn("entity_id", DelegatingStrColumn::new); } /** * This item is the unique identifier for this refolding step. * @return IntColumn */ public IntColumn getStepId() { return delegate.getColumn("step_id", DelegatingIntColumn::new); } /** * This item unique identifier for the next production step. This allows * a workflow to have multiple entry points leading to a single product. * @return IntColumn */ public IntColumn getNextStepId() { return delegate.getColumn("next_step_id", DelegatingIntColumn::new); } /** * This item is a pointer to pdbx_construct.id in the PDBX_CONSTRUCT * category. The referenced sequence is expected to be the amino * acid sequence of the expressed product after the refolding * step. * @return StrColumn */ public StrColumn getEndConstructId() { return delegate.getColumn("end_construct_id", DelegatingStrColumn::new); } /** * This data item is a pointer to pdbx_robot_system.id * in the PDBX_ROBOT_SYSTEM category. * @return StrColumn */ public StrColumn getRobotId() { return delegate.getColumn("robot_id", DelegatingStrColumn::new); } /** * The date of this production step. * @return StrColumn */ public StrColumn getDate() { return delegate.getColumn("date", DelegatingStrColumn::new); } /** * This item is a pointer to pdbx_buffer.id in the PDBX_BUFFER category. * The referenced buffer is that in which the protein was denatured. * @return StrColumn */ public StrColumn getDenatureBufferId() { return delegate.getColumn("denature_buffer_id", DelegatingStrColumn::new); } /** * This item is a pointer to pdbx_buffer.id in the PDBX_BUFFER category. * The referenced buffer is that in which the protein was refolded. * @return StrColumn */ public StrColumn getRefoldBufferId() { return delegate.getColumn("refold_buffer_id", DelegatingStrColumn::new); } /** * The temperature in degrees celsius at which the protein was refolded. * @return FloatColumn */ public FloatColumn getTemperature() { return delegate.getColumn("temperature", DelegatingFloatColumn::new); } /** * The time in hours over which the protein was refolded. * @return FloatColumn */ public FloatColumn getTime() { return delegate.getColumn("time", DelegatingFloatColumn::new); } /** * This item is a pointer to pdbx_buffer.id in the PDBX_BUFFER category. * The referenced buffer is that in which the refolded protein was stored. * @return StrColumn */ public StrColumn getStorageBufferId() { return delegate.getColumn("storage_buffer_id", DelegatingStrColumn::new); } /** * String value containing details of the refolding. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxEntitySrcSyn.java000066400000000000000000000111131476632315300317130ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * The data items in category PDBX_ENTITY_SRC_SYN record the source details * about chemically synthesized molecules. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxEntitySrcSyn extends DelegatingCategory { public PdbxEntitySrcSyn(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "details": return getDetails(); case "organism_scientific": return getOrganismScientific(); case "organism_common_name": return getOrganismCommonName(); case "strain": return getStrain(); case "ncbi_taxonomy_id": return getNcbiTaxonomyId(); case "entity_id": return getEntityId(); case "pdbx_src_id": return getPdbxSrcId(); case "pdbx_alt_source_flag": return getPdbxAltSourceFlag(); case "pdbx_beg_seq_num": return getPdbxBegSeqNum(); case "pdbx_end_seq_num": return getPdbxEndSeqNum(); default: return new DelegatingColumn(column); } } /** * A description of special aspects of the source for the * synthetic entity. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } /** * The scientific name of the organism from which the sequence of * the synthetic entity was derived. * @return StrColumn */ public StrColumn getOrganismScientific() { return delegate.getColumn("organism_scientific", DelegatingStrColumn::new); } /** * The common name of the organism from which the sequence of * the synthetic entity was derived. * @return StrColumn */ public StrColumn getOrganismCommonName() { return delegate.getColumn("organism_common_name", DelegatingStrColumn::new); } /** * The strain of the organism from which the sequence of * the synthetic entity was derived. * @return StrColumn */ public StrColumn getStrain() { return delegate.getColumn("strain", DelegatingStrColumn::new); } /** * NCBI Taxonomy identifier of the organism from which the sequence of * the synthetic entity was derived. * * Reference: * * Wheeler DL, Chappey C, Lash AE, Leipe DD, Madden TL, Schuler GD, * Tatusova TA, Rapp BA (2000). Database resources of the National * Center for Biotechnology Information. Nucleic Acids Res 2000 Jan * 1;28(1):10-4 * * Benson DA, Karsch-Mizrachi I, Lipman DJ, Ostell J, Rapp BA, * Wheeler DL (2000). GenBank. Nucleic Acids Res 2000 Jan 1;28(1):15-18. * @return StrColumn */ public StrColumn getNcbiTaxonomyId() { return delegate.getColumn("ncbi_taxonomy_id", DelegatingStrColumn::new); } /** * This data item is a pointer to _entity.id in the ENTITY category. * @return StrColumn */ public StrColumn getEntityId() { return delegate.getColumn("entity_id", DelegatingStrColumn::new); } /** * This data item is an ordinal identifier for pdbx_entity_src_syn data records. * @return IntColumn */ public IntColumn getPdbxSrcId() { return delegate.getColumn("pdbx_src_id", DelegatingIntColumn::new); } /** * This data item identifies cases in which an alternative source * modeled. * @return StrColumn */ public StrColumn getPdbxAltSourceFlag() { return delegate.getColumn("pdbx_alt_source_flag", DelegatingStrColumn::new); } /** * The beginning polymer sequence position for the polymer section corresponding * to this source. * * A reference to the sequence position in the entity_poly category. * @return IntColumn */ public IntColumn getPdbxBegSeqNum() { return delegate.getColumn("pdbx_beg_seq_num", DelegatingIntColumn::new); } /** * The ending polymer sequence position for the polymer section corresponding * to this source. * * A reference to the sequence position in the entity_poly category. * @return IntColumn */ public IntColumn getPdbxEndSeqNum() { return delegate.getColumn("pdbx_end_seq_num", DelegatingIntColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxEntryDetails.java000066400000000000000000000060121476632315300317060ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_ENTRY_DETAILS category provide additional * details about this entry. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxEntryDetails extends DelegatingCategory { public PdbxEntryDetails(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "entry_id": return getEntryId(); case "nonpolymer_details": return getNonpolymerDetails(); case "sequence_details": return getSequenceDetails(); case "compound_details": return getCompoundDetails(); case "source_details": return getSourceDetails(); case "has_ligand_of_interest": return getHasLigandOfInterest(); case "has_protein_modification": return getHasProteinModification(); default: return new DelegatingColumn(column); } } /** * This item identifies the entry. This is a reference to _entry.id. * @return StrColumn */ public StrColumn getEntryId() { return delegate.getColumn("entry_id", DelegatingStrColumn::new); } /** * Additional details about the non-polymer components in this entry. * @return StrColumn */ public StrColumn getNonpolymerDetails() { return delegate.getColumn("nonpolymer_details", DelegatingStrColumn::new); } /** * Additional details about the sequence or sequence database correspondences * for this entry. * @return StrColumn */ public StrColumn getSequenceDetails() { return delegate.getColumn("sequence_details", DelegatingStrColumn::new); } /** * Additional details about the macromolecular compounds in this entry. * @return StrColumn */ public StrColumn getCompoundDetails() { return delegate.getColumn("compound_details", DelegatingStrColumn::new); } /** * Additional details about the source and taxonomy of the macromolecular * components in this entry. * @return StrColumn */ public StrColumn getSourceDetails() { return delegate.getColumn("source_details", DelegatingStrColumn::new); } /** * A flag to indicate if author has indicated that there are any or no ligands * that are the focus of research. * @return StrColumn */ public StrColumn getHasLigandOfInterest() { return delegate.getColumn("has_ligand_of_interest", DelegatingStrColumn::new); } /** * A flag to indicate if the model contains any protein modifications. * @return StrColumn */ public StrColumn getHasProteinModification() { return delegate.getColumn("has_protein_modification", DelegatingStrColumn::new); } }PdbxExptlCrystalCryoTreatment.java000066400000000000000000000044361476632315300344070ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mmpackage org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_EXPTL_CRYSTAL_CRYO_TREATMENT category * record details cryogenic treatments applied to this crystal. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxExptlCrystalCryoTreatment extends DelegatingCategory { public PdbxExptlCrystalCryoTreatment(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "crystal_id": return getCrystalId(); case "final_solution_details": return getFinalSolutionDetails(); case "soaking_details": return getSoakingDetails(); case "cooling_details": return getCoolingDetails(); case "annealing_details": return getAnnealingDetails(); default: return new DelegatingColumn(column); } } /** * This data item is a pointer to _exptl_crystal.id in the * EXPTL_CRYSTAL category. * @return StrColumn */ public StrColumn getCrystalId() { return delegate.getColumn("crystal_id", DelegatingStrColumn::new); } /** * Details of the final solution used in the treatment of this crystal * @return StrColumn */ public StrColumn getFinalSolutionDetails() { return delegate.getColumn("final_solution_details", DelegatingStrColumn::new); } /** * Details of the soaking treatment applied to this crystal. * @return StrColumn */ public StrColumn getSoakingDetails() { return delegate.getColumn("soaking_details", DelegatingStrColumn::new); } /** * Details of the cooling treatment applied to this crystal. * @return StrColumn */ public StrColumn getCoolingDetails() { return delegate.getColumn("cooling_details", DelegatingStrColumn::new); } /** * Details of the annealing treatment applied to this crystal. * @return StrColumn */ public StrColumn getAnnealingDetails() { return delegate.getColumn("annealing_details", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxExptlCrystalGrowComp.java000066400000000000000000000055731476632315300334260ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_EXPTL_CRYSTAL_GROW_COMP category record * details about the components of the solutions that were 'mixed' * to produce the crystal. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxExptlCrystalGrowComp extends DelegatingCategory { public PdbxExptlCrystalGrowComp(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "crystal_id": return getCrystalId(); case "comp_id": return getCompId(); case "comp_name": return getCompName(); case "sol_id": return getSolId(); case "conc": return getConc(); case "conc_range": return getConcRange(); case "conc_units": return getConcUnits(); default: return new DelegatingColumn(column); } } /** * This data item is a pointer to _exptl_crystal.id in the * EXPTL_CRYSTAL category. * @return StrColumn */ public StrColumn getCrystalId() { return delegate.getColumn("crystal_id", DelegatingStrColumn::new); } /** * The value of _exptl_crystal_grow_comp.comp_id must uniquely identify * each item in the PDBX_EXPTL_CRYSTAL_GROW_COMP list. * * Note that this item need not be a number; it can be any unique * identifier. * @return StrColumn */ public StrColumn getCompId() { return delegate.getColumn("comp_id", DelegatingStrColumn::new); } /** * A common name for the component of the solution. * @return StrColumn */ public StrColumn getCompName() { return delegate.getColumn("comp_name", DelegatingStrColumn::new); } /** * An identifier for the solution to which the given solution * component belongs. * @return StrColumn */ public StrColumn getSolId() { return delegate.getColumn("sol_id", DelegatingStrColumn::new); } /** * The concentration value of the solution component. * @return FloatColumn */ public FloatColumn getConc() { return delegate.getColumn("conc", DelegatingFloatColumn::new); } /** * The concentration range of the solution component. * @return StrColumn */ public StrColumn getConcRange() { return delegate.getColumn("conc_range", DelegatingStrColumn::new); } /** * The concentration units for the solution component. * @return StrColumn */ public StrColumn getConcUnits() { return delegate.getColumn("conc_units", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxExptlCrystalGrowSol.java000066400000000000000000000040641476632315300332570ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_EXPTL_CRYSTAL_GROW_SOL category record * details about the solutions that were 'mixed' * to produce the crystal. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxExptlCrystalGrowSol extends DelegatingCategory { public PdbxExptlCrystalGrowSol(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "crystal_id": return getCrystalId(); case "sol_id": return getSolId(); case "volume": return getVolume(); case "volume_units": return getVolumeUnits(); case "pH": return getPH(); default: return new DelegatingColumn(column); } } /** * This data item is a pointer to _exptl_crystal.id in the * EXPTL_CRYSTAL category. * @return StrColumn */ public StrColumn getCrystalId() { return delegate.getColumn("crystal_id", DelegatingStrColumn::new); } /** * An identifier for this solution (e.g. precipitant, reservoir, macromolecule) * @return StrColumn */ public StrColumn getSolId() { return delegate.getColumn("sol_id", DelegatingStrColumn::new); } /** * The volume of the solution. * @return FloatColumn */ public FloatColumn getVolume() { return delegate.getColumn("volume", DelegatingFloatColumn::new); } /** * The volume units of the solution. * @return StrColumn */ public StrColumn getVolumeUnits() { return delegate.getColumn("volume_units", DelegatingStrColumn::new); } /** * The pH of the solution. * @return FloatColumn */ public FloatColumn getPH() { return delegate.getColumn("pH", DelegatingFloatColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxExptlPd.java000066400000000000000000000041321476632315300306600ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the pdbx_exptl_pd record information about * powder sample preparations. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxExptlPd extends DelegatingCategory { public PdbxExptlPd(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "entry_id": return getEntryId(); case "spec_preparation_pH": return getSpecPreparationPH(); case "spec_preparation_pH_range": return getSpecPreparationPHRange(); case "spec_preparation": return getSpecPreparation(); default: return new DelegatingColumn(column); } } /** * The value of _pdbx_exptl_pd.entry_id uniquely identifies a * record in the PDBX_EXPTL_PD category. * @return StrColumn */ public StrColumn getEntryId() { return delegate.getColumn("entry_id", DelegatingStrColumn::new); } /** * The pH at which the powder sample was prepared. * @return FloatColumn */ public FloatColumn getSpecPreparationPH() { return delegate.getColumn("spec_preparation_pH", DelegatingFloatColumn::new); } /** * The range of pH values at which the sample was prepared. Used when * a point estimate of pH is not appropriate. * @return StrColumn */ public StrColumn getSpecPreparationPHRange() { return delegate.getColumn("spec_preparation_pH_range", DelegatingStrColumn::new); } /** * A description of preparation steps for producing the * diffraction specimen from the sample. Include any procedures * related to grinding, sieving, spray drying, etc. * @return StrColumn */ public StrColumn getSpecPreparation() { return delegate.getColumn("spec_preparation", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxFamilyGroupIndex.java000066400000000000000000000025631476632315300325340ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_FAMILY_GROUP_INDEX category record * the family membership in family groups. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxFamilyGroupIndex extends DelegatingCategory { public PdbxFamilyGroupIndex(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "family_prd_id": return getFamilyPrdId(); default: return new DelegatingColumn(column); } } /** * This data item is the identifier for the a group of related BIRD families. * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * This data item is a reference to the BIRD identifier for families. * * This data item is a pointer to _pdbx_reference_molecule_family.family_prd_id in the * pdbx_reference_molecule category. * @return StrColumn */ public StrColumn getFamilyPrdId() { return delegate.getColumn("family_prd_id", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxFamilyPrdAudit.java000066400000000000000000000046611476632315300321650ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_FAMILY_PRD_AUDIT category records * the status and tracking information for this family. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxFamilyPrdAudit extends DelegatingCategory { public PdbxFamilyPrdAudit(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "family_prd_id": return getFamilyPrdId(); case "date": return getDate(); case "annotator": return getAnnotator(); case "processing_site": return getProcessingSite(); case "details": return getDetails(); case "action_type": return getActionType(); default: return new DelegatingColumn(column); } } /** * This data item is a pointer to _pdbx_reference_molecule_family.family_prd_id in the * pdbx_reference_molecule category. * @return StrColumn */ public StrColumn getFamilyPrdId() { return delegate.getColumn("family_prd_id", DelegatingStrColumn::new); } /** * The date associated with this audit record. * @return StrColumn */ public StrColumn getDate() { return delegate.getColumn("date", DelegatingStrColumn::new); } /** * The initials of the annotator creating of modifying the family. * @return StrColumn */ public StrColumn getAnnotator() { return delegate.getColumn("annotator", DelegatingStrColumn::new); } /** * An identifier for the wwPDB site creating or modifying the family. * @return StrColumn */ public StrColumn getProcessingSite() { return delegate.getColumn("processing_site", DelegatingStrColumn::new); } /** * Additional details decribing this change. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } /** * The action associated with this audit record. * @return StrColumn */ public StrColumn getActionType() { return delegate.getColumn("action_type", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxFeatureAssembly.java000066400000000000000000000074331476632315300324020ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_FEATURE_ASSEMBLY category records * information about properties pertaining to this * structural assembly. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxFeatureAssembly extends DelegatingCategory { public PdbxFeatureAssembly(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "assembly_id": return getAssemblyId(); case "feature_name": return getFeatureName(); case "feature_type": return getFeatureType(); case "feature": return getFeature(); case "feature_identifier": return getFeatureIdentifier(); case "feature_assigned_by": return getFeatureAssignedBy(); case "feature_citation_id": return getFeatureCitationId(); case "feature_software_id": return getFeatureSoftwareId(); default: return new DelegatingColumn(column); } } /** * The value of _pdbx_feature_assembly.id uniquely identifies a * feature in the PDBX_FEATURE_ASSEMBLY category. * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * The value of _pdbx_feature_assembly.assembly_id references an * assembly definition in category STRUCT_BIOL * @return StrColumn */ public StrColumn getAssemblyId() { return delegate.getColumn("assembly_id", DelegatingStrColumn::new); } /** * _pdbx_feature_assembly.feature_name identifies a feature * by name. * @return StrColumn */ public StrColumn getFeatureName() { return delegate.getColumn("feature_name", DelegatingStrColumn::new); } /** * _pdbx_feature_assembly.feature_type identifies the * type of feature. * @return StrColumn */ public StrColumn getFeatureType() { return delegate.getColumn("feature_type", DelegatingStrColumn::new); } /** * The value of _pdbx_feature_assembly.feature_name. * @return StrColumn */ public StrColumn getFeature() { return delegate.getColumn("feature", DelegatingStrColumn::new); } /** * _pdbx_feature_assembly_range.feature_identifier is an * additional identifier used to identify or * accession this feature. * @return StrColumn */ public StrColumn getFeatureIdentifier() { return delegate.getColumn("feature_identifier", DelegatingStrColumn::new); } /** * _pdbx_feature_assembly.feature_assigned_by identifies * the individual, organization or program that assigned * the feature. * @return StrColumn */ public StrColumn getFeatureAssignedBy() { return delegate.getColumn("feature_assigned_by", DelegatingStrColumn::new); } /** * _pdbx_feature_assembly.feature_citation_id is a * reference to a citation in the CITATION category * @return StrColumn */ public StrColumn getFeatureCitationId() { return delegate.getColumn("feature_citation_id", DelegatingStrColumn::new); } /** * _pdbx_feature_assembly.feature_software_id is a * reference to an application described in the * SOFTWARE category. * @return StrColumn */ public StrColumn getFeatureSoftwareId() { return delegate.getColumn("feature_software_id", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxFeatureDomain.java000066400000000000000000000073461476632315300320350ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_FEATURE_DOMAIN category records * information about properties pertaining to this structure * domain. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxFeatureDomain extends DelegatingCategory { public PdbxFeatureDomain(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "domain_id": return getDomainId(); case "feature_name": return getFeatureName(); case "feature_type": return getFeatureType(); case "feature": return getFeature(); case "feature_identifier": return getFeatureIdentifier(); case "feature_assigned_by": return getFeatureAssignedBy(); case "feature_citation_id": return getFeatureCitationId(); case "feature_software_id": return getFeatureSoftwareId(); default: return new DelegatingColumn(column); } } /** * The value of _pdbx_feature_domain.id uniquely identifies * a feature in the PDBX_FEATURE_DOMAIN category. * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * The value of _pdbx_feature_domain.id references a domain * definition in category PDBX_DOMAIN. * @return StrColumn */ public StrColumn getDomainId() { return delegate.getColumn("domain_id", DelegatingStrColumn::new); } /** * _pdbx_feature_domain.feature_name identifies a feature * by name. * @return StrColumn */ public StrColumn getFeatureName() { return delegate.getColumn("feature_name", DelegatingStrColumn::new); } /** * _pdbx_feature_domain.feature_type identifies the * type of feature. * @return StrColumn */ public StrColumn getFeatureType() { return delegate.getColumn("feature_type", DelegatingStrColumn::new); } /** * The value of _pdbx_feature_domain.feature_name. * @return StrColumn */ public StrColumn getFeature() { return delegate.getColumn("feature", DelegatingStrColumn::new); } /** * _pdbx_feature_domain.feature_identifier is an * additional identifier used to identify or * accession this feature. * @return StrColumn */ public StrColumn getFeatureIdentifier() { return delegate.getColumn("feature_identifier", DelegatingStrColumn::new); } /** * _pdbx_feature_domain.feature_assigned_by identifies * the individual, organization or program that * assigned the feature. * @return StrColumn */ public StrColumn getFeatureAssignedBy() { return delegate.getColumn("feature_assigned_by", DelegatingStrColumn::new); } /** * _pdbx_feature_domain.feature_citation_id is a * reference to a citation in the CITATION category. * @return StrColumn */ public StrColumn getFeatureCitationId() { return delegate.getColumn("feature_citation_id", DelegatingStrColumn::new); } /** * _pdbx_feature_domain.feature_software_id is a * reference to an application described in the * SOFTWARE category. * @return StrColumn */ public StrColumn getFeatureSoftwareId() { return delegate.getColumn("feature_software_id", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxFeatureEntry.java000066400000000000000000000066121476632315300317220ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_FEATURE_ENTRY category records * information about properties pertaining to this * structure entry. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxFeatureEntry extends DelegatingCategory { public PdbxFeatureEntry(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "feature_name": return getFeatureName(); case "feature_type": return getFeatureType(); case "feature": return getFeature(); case "feature_identifier": return getFeatureIdentifier(); case "feature_assigned_by": return getFeatureAssignedBy(); case "feature_citation_id": return getFeatureCitationId(); case "feature_software_id": return getFeatureSoftwareId(); default: return new DelegatingColumn(column); } } /** * The value of _pdbx_feature_entry.id uniquely identifies a * feature in the PDBX_FEATURE_ENTRY category. * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * _pdbx_feature_entry.feature_name identifies a feature * by name. * @return StrColumn */ public StrColumn getFeatureName() { return delegate.getColumn("feature_name", DelegatingStrColumn::new); } /** * _pdbx_feature_entry.feature_type identifies the * type of feature. * @return StrColumn */ public StrColumn getFeatureType() { return delegate.getColumn("feature_type", DelegatingStrColumn::new); } /** * The value of _pdbx_feature_entry.feature_name. * @return StrColumn */ public StrColumn getFeature() { return delegate.getColumn("feature", DelegatingStrColumn::new); } /** * _pdbx_feature_entry.feature_identifier is an * additional identifier used to identify or * accession this feature. * @return StrColumn */ public StrColumn getFeatureIdentifier() { return delegate.getColumn("feature_identifier", DelegatingStrColumn::new); } /** * _pdbx_feature_entry.feature_assigned_by identifies * the individual, organization or program that * assigned the feature. * @return StrColumn */ public StrColumn getFeatureAssignedBy() { return delegate.getColumn("feature_assigned_by", DelegatingStrColumn::new); } /** * _pdbx_feature_entry.feature_citation_id is a * reference to a citation in the CITATION category * @return StrColumn */ public StrColumn getFeatureCitationId() { return delegate.getColumn("feature_citation_id", DelegatingStrColumn::new); } /** * _pdbx_feature_entry.feature_software_id is a * reference to an application described in the * SOFTWARE category. * @return StrColumn */ public StrColumn getFeatureSoftwareId() { return delegate.getColumn("feature_software_id", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxFeatureMonomer.java000066400000000000000000000142061476632315300322330ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_FEATURE_MONOMER category records * information about properties pertaining to particular * monomers in this structure. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxFeatureMonomer extends DelegatingCategory { public PdbxFeatureMonomer(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "feature_name": return getFeatureName(); case "feature_type": return getFeatureType(); case "feature": return getFeature(); case "feature_identifier": return getFeatureIdentifier(); case "feature_assigned_by": return getFeatureAssignedBy(); case "feature_citation_id": return getFeatureCitationId(); case "feature_software_id": return getFeatureSoftwareId(); case "label_alt_id": return getLabelAltId(); case "label_asym_id": return getLabelAsymId(); case "label_comp_id": return getLabelCompId(); case "label_seq_id": return getLabelSeqId(); case "auth_asym_id": return getAuthAsymId(); case "auth_comp_id": return getAuthCompId(); case "auth_seq_id": return getAuthSeqId(); default: return new DelegatingColumn(column); } } /** * The value of _pdbx_feature_monomer.id uniquely identifies * a feature in the PDBX_FEATURE_MONOMER category. * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * _pdbx_feature_monomer.feature_name identifies a feature * by name. * @return StrColumn */ public StrColumn getFeatureName() { return delegate.getColumn("feature_name", DelegatingStrColumn::new); } /** * _pdbx_feature_monomer.feature_type identifies the * type of feature. * @return StrColumn */ public StrColumn getFeatureType() { return delegate.getColumn("feature_type", DelegatingStrColumn::new); } /** * The value of _pdbx_feature_monomer.feature_name. * @return StrColumn */ public StrColumn getFeature() { return delegate.getColumn("feature", DelegatingStrColumn::new); } /** * _pdbx_feature_monomer.feature_identifier is an * additional identifier used to identify or * accession this feature. * @return StrColumn */ public StrColumn getFeatureIdentifier() { return delegate.getColumn("feature_identifier", DelegatingStrColumn::new); } /** * _pdbx_feature_monomer.feature_assigned_by identifies * the individual, organization or program that * assigned the feature. * @return StrColumn */ public StrColumn getFeatureAssignedBy() { return delegate.getColumn("feature_assigned_by", DelegatingStrColumn::new); } /** * _pdbx_feature_monomer.feature_citation_id is a * reference to a citation in the CITATION category. * @return StrColumn */ public StrColumn getFeatureCitationId() { return delegate.getColumn("feature_citation_id", DelegatingStrColumn::new); } /** * _pdbx_feature_monomer.feature_software_id is a * reference to an application described in the * SOFTWARE category. * @return StrColumn */ public StrColumn getFeatureSoftwareId() { return delegate.getColumn("feature_software_id", DelegatingStrColumn::new); } /** * A component of the identifier for the monomer. * * This data item is a pointer to _atom_sites_alt.id in the * ATOM_SITES_ALT category. * @return StrColumn */ public StrColumn getLabelAltId() { return delegate.getColumn("label_alt_id", DelegatingStrColumn::new); } /** * A component of the identifier for the monomer. * * This data item is a pointer to _atom_site.label_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getLabelAsymId() { return delegate.getColumn("label_asym_id", DelegatingStrColumn::new); } /** * A component of the identifier for the monomer. * * This data item is a pointer to _atom_site.label_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getLabelCompId() { return delegate.getColumn("label_comp_id", DelegatingStrColumn::new); } /** * A component of the identifier for the monomer. * * This data item is a pointer to _atom_site.label_seq_id in the * ATOM_SITE category. * @return IntColumn */ public IntColumn getLabelSeqId() { return delegate.getColumn("label_seq_id", DelegatingIntColumn::new); } /** * A component of the identifier for the monomer. * * This data item is a pointer to _atom_site.auth_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthAsymId() { return delegate.getColumn("auth_asym_id", DelegatingStrColumn::new); } /** * A component of the identifier for the monomer. * * This data item is a pointer to _atom_site.auth_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthCompId() { return delegate.getColumn("auth_comp_id", DelegatingStrColumn::new); } /** * A component of the identifier for the monomer. * * This data item is a pointer to _atom_site.auth_seq_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthSeqId() { return delegate.getColumn("auth_seq_id", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxFeatureSequenceRange.java000066400000000000000000000075761476632315300333600ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_FEATURE_SEQUENCE_RANGE category * records information about properties pertaining to * this structure sequence_range. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxFeatureSequenceRange extends DelegatingCategory { public PdbxFeatureSequenceRange(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "seq_range_id": return getSeqRangeId(); case "feature_name": return getFeatureName(); case "feature_type": return getFeatureType(); case "feature": return getFeature(); case "feature_identifier": return getFeatureIdentifier(); case "feature_assigned_by": return getFeatureAssignedBy(); case "feature_citation_id": return getFeatureCitationId(); case "feature_software_id": return getFeatureSoftwareId(); default: return new DelegatingColumn(column); } } /** * The value of _pdbx_feature_sequence_range.id uniquely identifies * a feature in the PDBX_FEATURE_SEQUENCE_RANGE category * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * The value of _pdbx_feature_sequence_range.seq_range_id * references a sequence_range definition in category * PDBX_SEQUENCE_RANGE. * @return StrColumn */ public StrColumn getSeqRangeId() { return delegate.getColumn("seq_range_id", DelegatingStrColumn::new); } /** * _pdbx_feature_sequence_range.feature_name identifies a feature * by name. * @return StrColumn */ public StrColumn getFeatureName() { return delegate.getColumn("feature_name", DelegatingStrColumn::new); } /** * _pdbx_feature_sequence_range.feature_type identifies the * type of feature. * @return StrColumn */ public StrColumn getFeatureType() { return delegate.getColumn("feature_type", DelegatingStrColumn::new); } /** * The value of _pdbx_feature_sequence_range.feature_name. * @return StrColumn */ public StrColumn getFeature() { return delegate.getColumn("feature", DelegatingStrColumn::new); } /** * _pdbx_feature_sequence_range.feature_identifier is an * additional identifier used to identify or * accession this feature. * @return StrColumn */ public StrColumn getFeatureIdentifier() { return delegate.getColumn("feature_identifier", DelegatingStrColumn::new); } /** * _pdbx_feature_sequence_range.feature_assigned_by identifies * the individual, organization or program that assigned * the feature. * @return StrColumn */ public StrColumn getFeatureAssignedBy() { return delegate.getColumn("feature_assigned_by", DelegatingStrColumn::new); } /** * _pdbx_feature_sequence_range.feature_citation_id is a * reference to a citation in the CITATION category * @return StrColumn */ public StrColumn getFeatureCitationId() { return delegate.getColumn("feature_citation_id", DelegatingStrColumn::new); } /** * _pdbx_feature_sequence_range.feature_software_id is a * reference to an application descripted in the * SOFTWARE category. * @return StrColumn */ public StrColumn getFeatureSoftwareId() { return delegate.getColumn("feature_software_id", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxHelicalSymmetry.java000066400000000000000000000054641476632315300324240ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_HELICAL_SYMMETRY category record details about the * helical symmetry group associated with this entry. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxHelicalSymmetry extends DelegatingCategory { public PdbxHelicalSymmetry(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "entry_id": return getEntryId(); case "number_of_operations": return getNumberOfOperations(); case "rotation_per_n_subunits": return getRotationPerNSubunits(); case "rise_per_n_subunits": return getRisePerNSubunits(); case "n_subunits_divisor": return getNSubunitsDivisor(); case "dyad_axis": return getDyadAxis(); case "circular_symmetry": return getCircularSymmetry(); default: return new DelegatingColumn(column); } } /** * This data item is a pointer to _entry.id in the ENTRY category. * @return StrColumn */ public StrColumn getEntryId() { return delegate.getColumn("entry_id", DelegatingStrColumn::new); } /** * Number of operations. * @return IntColumn */ public IntColumn getNumberOfOperations() { return delegate.getColumn("number_of_operations", DelegatingIntColumn::new); } /** * Angular rotation (degrees) in N subunits * @return FloatColumn */ public FloatColumn getRotationPerNSubunits() { return delegate.getColumn("rotation_per_n_subunits", DelegatingFloatColumn::new); } /** * Angular rotation (degrees) in N subunits * @return FloatColumn */ public FloatColumn getRisePerNSubunits() { return delegate.getColumn("rise_per_n_subunits", DelegatingFloatColumn::new); } /** * Number of subunits used in the calculation of rise and * rotation. * @return IntColumn */ public IntColumn getNSubunitsDivisor() { return delegate.getColumn("n_subunits_divisor", DelegatingIntColumn::new); } /** * Two-fold symmetry perpendicular to the helical axis. * @return StrColumn */ public StrColumn getDyadAxis() { return delegate.getColumn("dyad_axis", DelegatingStrColumn::new); } /** * Rotational n-fold symmetry about the helical axis. * @return IntColumn */ public IntColumn getCircularSymmetry() { return delegate.getColumn("circular_symmetry", DelegatingIntColumn::new); } }PdbxHelicalSymmetryDepositorInfo.java000066400000000000000000000062511476632315300350450ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mmpackage org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_HELICAL_SYMMETRY_DEPOSITOR_INFO category capture * depositor provided information related to the archival cateogory * PDBX_HELICAL_SYMMETRY. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxHelicalSymmetryDepositorInfo extends DelegatingCategory { public PdbxHelicalSymmetryDepositorInfo(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "entry_id": return getEntryId(); case "number_of_operations": return getNumberOfOperations(); case "rotation_per_n_subunits": return getRotationPerNSubunits(); case "rise_per_n_subunits": return getRisePerNSubunits(); case "n_subunits_divisor": return getNSubunitsDivisor(); case "dyad_axis": return getDyadAxis(); case "circular_symmetry": return getCircularSymmetry(); case "status_flag": return getStatusFlag(); default: return new DelegatingColumn(column); } } /** * This data item is a pointer to _entry.id in the ENTRY category. * @return StrColumn */ public StrColumn getEntryId() { return delegate.getColumn("entry_id", DelegatingStrColumn::new); } /** * Number of operations. * @return IntColumn */ public IntColumn getNumberOfOperations() { return delegate.getColumn("number_of_operations", DelegatingIntColumn::new); } /** * Angular rotation (degrees) in N subunits * @return FloatColumn */ public FloatColumn getRotationPerNSubunits() { return delegate.getColumn("rotation_per_n_subunits", DelegatingFloatColumn::new); } /** * Angular rotation (degrees) in N subunits * @return FloatColumn */ public FloatColumn getRisePerNSubunits() { return delegate.getColumn("rise_per_n_subunits", DelegatingFloatColumn::new); } /** * Number of subunits used in the calculation of rise and * rotation. * @return IntColumn */ public IntColumn getNSubunitsDivisor() { return delegate.getColumn("n_subunits_divisor", DelegatingIntColumn::new); } /** * Two-fold symmetry perpendicular to the helical axis. * @return StrColumn */ public StrColumn getDyadAxis() { return delegate.getColumn("dyad_axis", DelegatingStrColumn::new); } /** * Rotational n-fold symmetry about the helical axis. * @return IntColumn */ public IntColumn getCircularSymmetry() { return delegate.getColumn("circular_symmetry", DelegatingIntColumn::new); } /** * A flag to indicate that this data is relevant to the current entry * @return StrColumn */ public StrColumn getStatusFlag() { return delegate.getColumn("status_flag", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxHybrid.java000066400000000000000000000033111476632315300305170ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_HYBRID category are used to describe the chimeric * characteristics of a DNA/RNA structure. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxHybrid extends DelegatingCategory { public PdbxHybrid(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "sugar_name": return getSugarName(); case "strand_id": return getStrandId(); case "residue_names": return getResidueNames(); default: return new DelegatingColumn(column); } } /** * ID code. * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * Name of sugar group of residue. * @return StrColumn */ public StrColumn getSugarName() { return delegate.getColumn("sugar_name", DelegatingStrColumn::new); } /** * Strand id. * @return StrColumn */ public StrColumn getStrandId() { return delegate.getColumn("strand_id", DelegatingStrColumn::new); } /** * List of residues + number (see example) which have the same sugar * group in a particular strand. * @return StrColumn */ public StrColumn getResidueNames() { return delegate.getColumn("residue_names", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxInhibitorInfo.java000066400000000000000000000027211476632315300320450ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_INHIBITOR_INFO category are still used until * the 'entity' categories are entered into the database, even though the * inhibitor is repeated. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxInhibitorInfo extends DelegatingCategory { public PdbxInhibitorInfo(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "name": return getName(); case "num_per_asym_unit": return getNumPerAsymUnit(); default: return new DelegatingColumn(column); } } /** * Serial number. * @return IntColumn */ public IntColumn getId() { return delegate.getColumn("id", DelegatingIntColumn::new); } /** * Name of inhibitor. * @return StrColumn */ public StrColumn getName() { return delegate.getColumn("name", DelegatingStrColumn::new); } /** * Number of inhibitor molecules per asymmetric unit. * @return IntColumn */ public IntColumn getNumPerAsymUnit() { return delegate.getColumn("num_per_asym_unit", DelegatingIntColumn::new); } }PdbxInitialRefinementModel.java000066400000000000000000000047001476632315300336110ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mmpackage org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the pdbx_initial_refinement_model record the starting model(s) used in structure determination. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxInitialRefinementModel extends DelegatingCategory { public PdbxInitialRefinementModel(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "entity_id_list": return getEntityIdList(); case "type": return getType(); case "source_name": return getSourceName(); case "accession_code": return getAccessionCode(); case "details": return getDetails(); default: return new DelegatingColumn(column); } } /** * A unique identifier for the starting model record. * @return IntColumn */ public IntColumn getId() { return delegate.getColumn("id", DelegatingIntColumn::new); } /** * A comma separated list of entities reflecting the initial model used for refinement * @return StrColumn */ public StrColumn getEntityIdList() { return delegate.getColumn("entity_id_list", DelegatingStrColumn::new); } /** * This item describes the type of the initial model was generated * @return StrColumn */ public StrColumn getType() { return delegate.getColumn("type", DelegatingStrColumn::new); } /** * This item identifies the resource of initial model used for refinement * @return StrColumn */ public StrColumn getSourceName() { return delegate.getColumn("source_name", DelegatingStrColumn::new); } /** * This item identifies an accession code of the resource where the initial model * is used * @return StrColumn */ public StrColumn getAccessionCode() { return delegate.getColumn("accession_code", DelegatingStrColumn::new); } /** * A description of special aspects of the initial model * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxInvestigation.java000066400000000000000000000040041476632315300321210ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * The PDBX_INVESTIGATION category provides a information of an investigation associated with this file. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxInvestigation extends DelegatingCategory { public PdbxInvestigation(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "type": return getType(); case "resource_name": return getResourceName(); case "resource_accession": return getResourceAccession(); case "details": return getDetails(); default: return new DelegatingColumn(column); } } /** * Uniquely identifies an investigation * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * Describes the type of investigation. * @return StrColumn */ public StrColumn getType() { return delegate.getColumn("type", DelegatingStrColumn::new); } /** * The name of the resource archiving this investigation * @return StrColumn */ public StrColumn getResourceName() { return delegate.getColumn("resource_name", DelegatingStrColumn::new); } /** * The accession used to identify this investigation * @return StrColumn */ public StrColumn getResourceAccession() { return delegate.getColumn("resource_accession", DelegatingStrColumn::new); } /** * Additional details relevant to the investigation. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxIonInfo.java000066400000000000000000000026711476632315300306470ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_ION_INFO category are still used until * the 'entity' categories are entered into the database, even though the * information is repeated. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxIonInfo extends DelegatingCategory { public PdbxIonInfo(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "name": return getName(); case "numb_per_asym_unit": return getNumbPerAsymUnit(); default: return new DelegatingColumn(column); } } /** * Serial number. * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * Name of ion. * @return StrColumn */ public StrColumn getName() { return delegate.getColumn("name", DelegatingStrColumn::new); } /** * Number of ion molecules per asymmetric unit. * @return IntColumn */ public IntColumn getNumbPerAsymUnit() { return delegate.getColumn("numb_per_asym_unit", DelegatingIntColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxLinkedEntity.java000066400000000000000000000046101476632315300317040ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_LINKED_ENTITY category record * information about molecules composed of linked entities. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxLinkedEntity extends DelegatingCategory { public PdbxLinkedEntity(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "linked_entity_id": return getLinkedEntityId(); case "type": return getType(); case "class": return getClazz(); case "name": return getName(); case "description": return getDescription(); case "prd_id": return getPrdId(); default: return new DelegatingColumn(column); } } /** * The value of _pdbx_linked_entity.linked_entity_id is the unique identifier * for the molecule represented as a collection of linked entities. * @return StrColumn */ public StrColumn getLinkedEntityId() { return delegate.getColumn("linked_entity_id", DelegatingStrColumn::new); } /** * Defines the structural classification of this molecule. * @return StrColumn */ public StrColumn getType() { return delegate.getColumn("type", DelegatingStrColumn::new); } /** * Broadly defines the function of this molecule. * @return StrColumn */ public StrColumn getClazz() { return delegate.getColumn("class", DelegatingStrColumn::new); } /** * A name of the molecule. * @return StrColumn */ public StrColumn getName() { return delegate.getColumn("name", DelegatingStrColumn::new); } /** * Description of this molecule. * @return StrColumn */ public StrColumn getDescription() { return delegate.getColumn("description", DelegatingStrColumn::new); } /** * The identifier used by the PDB corresponding to the chemical definition * for the molecule. * @return StrColumn */ public StrColumn getPrdId() { return delegate.getColumn("prd_id", DelegatingStrColumn::new); } }PdbxLinkedEntityInstanceList.java000066400000000000000000000033621476632315300341510ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mmpackage org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_LINKED_ENTITY_INSTANCE_LIST category identify instance * molecules represented as linked entities within an entry. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxLinkedEntityInstanceList extends DelegatingCategory { public PdbxLinkedEntityInstanceList(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "linked_entity_id": return getLinkedEntityId(); case "instance_id": return getInstanceId(); case "asym_id": return getAsymId(); default: return new DelegatingColumn(column); } } /** * The value of _pdbx_linked_entity_instance_list.linked_entity_id is a reference to the * identifier for a molecule represented as a linked entity. * @return StrColumn */ public StrColumn getLinkedEntityId() { return delegate.getColumn("linked_entity_id", DelegatingStrColumn::new); } /** * The value of _pdbx_linked_entity_instance_list.instance_id is identifies a particular molecule * instance within an entry. * @return IntColumn */ public IntColumn getInstanceId() { return delegate.getColumn("instance_id", DelegatingIntColumn::new); } /** * A reference to _struct_asym.id in the STRUCT_ASYM category. * @return StrColumn */ public StrColumn getAsymId() { return delegate.getColumn("asym_id", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxLinkedEntityLinkList.java000066400000000000000000000147601476632315300333650ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_LINKED_ENTITY_LINK_LIST category give details about * the linkages with molecules represented as linked entities. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxLinkedEntityLinkList extends DelegatingCategory { public PdbxLinkedEntityLinkList(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "link_id": return getLinkId(); case "linked_entity_id": return getLinkedEntityId(); case "details": return getDetails(); case "entity_id_1": return getEntityId1(); case "entity_id_2": return getEntityId2(); case "entity_seq_num_1": return getEntitySeqNum1(); case "entity_seq_num_2": return getEntitySeqNum2(); case "comp_id_1": return getCompId1(); case "comp_id_2": return getCompId2(); case "atom_id_1": return getAtomId1(); case "atom_id_2": return getAtomId2(); case "value_order": return getValueOrder(); case "component_1": return getComponent1(); case "component_2": return getComponent2(); case "link_class": return getLinkClass(); default: return new DelegatingColumn(column); } } /** * The value of _pdbx_linked_entity_link_list.link_id uniquely identifies * linkages between entities with a molecule. * @return IntColumn */ public IntColumn getLinkId() { return delegate.getColumn("link_id", DelegatingIntColumn::new); } /** * The value of _pdbx_linked_entity_link_list.linked_entity_id is a reference * _pdbx_linked_entity_list.linked_entity_id in the PDBX_LINKED_ENTITY_LIST category. * @return StrColumn */ public StrColumn getLinkedEntityId() { return delegate.getColumn("linked_entity_id", DelegatingStrColumn::new); } /** * A description of special aspects of a linkage between * these entities in this molecule. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } /** * The entity id of the first of the two entities joined by the * linkage. * * This data item is a pointer to _pdbx_linked_entity_list.entity_id * in the PDBX_LINKED_ENTITY_LIST category. * @return StrColumn */ public StrColumn getEntityId1() { return delegate.getColumn("entity_id_1", DelegatingStrColumn::new); } /** * The entity id of the second of the two entities joined by the * linkage. * * This data item is a pointer to _pdbx_linked_entity_list.entity_id * in the PDBX_LINKED_ENTITY_LIST category. * @return StrColumn */ public StrColumn getEntityId2() { return delegate.getColumn("entity_id_2", DelegatingStrColumn::new); } /** * For a polymer entity, the sequence number in the first of * the two entities containing the linkage. * * This data item is a pointer to _entity_poly_seq.num * in the ENTITY_POLY_SEQ category. * @return IntColumn */ public IntColumn getEntitySeqNum1() { return delegate.getColumn("entity_seq_num_1", DelegatingIntColumn::new); } /** * For a polymer entity, the sequence number in the second of * the two entities containing the linkage. * * This data item is a pointer to _entity_poly_seq.num * in the ENTITY_POLY_SEQ category. * @return IntColumn */ public IntColumn getEntitySeqNum2() { return delegate.getColumn("entity_seq_num_2", DelegatingIntColumn::new); } /** * The component identifier in the first of the two entities containing the linkage. * * For polymer entities, this data item is a pointer to _entity_poly_seq.mon_id * in the ENTITY_POLY_SEQ category. * * For non-polymer entities, this data item is a pointer to * _chem_comp.id in the CHEM_COMP category. * @return StrColumn */ public StrColumn getCompId1() { return delegate.getColumn("comp_id_1", DelegatingStrColumn::new); } /** * The component identifier in the second of the two entities containing the linkage. * * For polymer entities, this data item is a pointer to _entity_poly_seq.mon_id * in the ENTITY_POLY_SEQ category. * * For non-polymer entities, this data item is a pointer to * _chem_comp.id in the CHEM_COMP category. * @return StrColumn */ public StrColumn getCompId2() { return delegate.getColumn("comp_id_2", DelegatingStrColumn::new); } /** * The atom identifier/name in the first of the two entities containing the linkage. * @return StrColumn */ public StrColumn getAtomId1() { return delegate.getColumn("atom_id_1", DelegatingStrColumn::new); } /** * The atom identifier/name in the second of the two entities containing the linkage. * @return StrColumn */ public StrColumn getAtomId2() { return delegate.getColumn("atom_id_2", DelegatingStrColumn::new); } /** * The bond order target for the chemical linkage. * @return StrColumn */ public StrColumn getValueOrder() { return delegate.getColumn("value_order", DelegatingStrColumn::new); } /** * The entity component identifier for the first of two entities containing the linkage. * @return IntColumn */ public IntColumn getComponent1() { return delegate.getColumn("component_1", DelegatingIntColumn::new); } /** * The entity component identifier for the second of two entities containing the linkage. * @return IntColumn */ public IntColumn getComponent2() { return delegate.getColumn("component_2", DelegatingIntColumn::new); } /** * A code indicating the entity types involved in the linkage. * @return StrColumn */ public StrColumn getLinkClass() { return delegate.getColumn("link_class", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxLinkedEntityList.java000066400000000000000000000037711476632315300325470ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_LINKED_ENTITY_LIST category record * the list of entity constituents for this molecule. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxLinkedEntityList extends DelegatingCategory { public PdbxLinkedEntityList(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "linked_entity_id": return getLinkedEntityId(); case "entity_id": return getEntityId(); case "component_id": return getComponentId(); case "details": return getDetails(); default: return new DelegatingColumn(column); } } /** * The value of _pdbx_linked_entity_list.linked_entity_id is a reference * _pdbx_linked_entity.linked_entity_id in the PDBX_LINKED_ENTITY category. * @return StrColumn */ public StrColumn getLinkedEntityId() { return delegate.getColumn("linked_entity_id", DelegatingStrColumn::new); } /** * The value of _pdbx_linked_entity_list.ref_entity_id is a unique identifier * the a constituent entity within this reference molecule. * @return StrColumn */ public StrColumn getEntityId() { return delegate.getColumn("entity_id", DelegatingStrColumn::new); } /** * The component number of this entity within the molecule. * @return IntColumn */ public IntColumn getComponentId() { return delegate.getColumn("component_id", DelegatingIntColumn::new); } /** * Additional details about this entity within this molecule. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxMissingAtomNonpoly.java000066400000000000000000000075071476632315300331220ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_MISSING_ATOM_NONPOLY category list the * atoms missing in nonpolymer residues. * * This is a completely derived category. Do not edit. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxMissingAtomNonpoly extends DelegatingCategory { public PdbxMissingAtomNonpoly(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "model_id": return getModelId(); case "auth_asym_id": return getAuthAsymId(); case "auth_comp_id": return getAuthCompId(); case "auth_seq_id": return getAuthSeqId(); case "auth_PDB_insert_id": return getAuthPDBInsertId(); case "label_asym_id": return getLabelAsymId(); case "label_comp_id": return getLabelCompId(); case "atom_name": return getAtomName(); default: return new DelegatingColumn(column); } } /** * The value of _pdbx_missing_atom_nonpoly.id must * uniquely identify each item in the PDBX_MISSING_ATOM_NONPOLY list. * * This is an integer serial number. * @return IntColumn */ public IntColumn getId() { return delegate.getColumn("id", DelegatingIntColumn::new); } /** * The model number for the given residue * @return IntColumn */ public IntColumn getModelId() { return delegate.getColumn("model_id", DelegatingIntColumn::new); } /** * Identifier of the residue * * This data item is a pointer to _atom_site.auth_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthAsymId() { return delegate.getColumn("auth_asym_id", DelegatingStrColumn::new); } /** * Identifier of the residue * * This data item is a pointer to _atom_site.auth_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthCompId() { return delegate.getColumn("auth_comp_id", DelegatingStrColumn::new); } /** * Identifier of the residue * * This data item is a pointer to _atom_site.auth_seq_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthSeqId() { return delegate.getColumn("auth_seq_id", DelegatingStrColumn::new); } /** * Identifier of the residue * * This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthPDBInsertId() { return delegate.getColumn("auth_PDB_insert_id", DelegatingStrColumn::new); } /** * Identifier of the residue. * * This data item is a pointer to _atom_site.label_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getLabelAsymId() { return delegate.getColumn("label_asym_id", DelegatingStrColumn::new); } /** * Identifier of the residue. * * This data item is a pointer to _atom_site.label_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getLabelCompId() { return delegate.getColumn("label_comp_id", DelegatingStrColumn::new); } /** * Identifier of missing atom. * @return StrColumn */ public StrColumn getAtomName() { return delegate.getColumn("atom_name", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxMissingAtomPoly.java000066400000000000000000000102511476632315300323750ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_MISSING_ATOM_POLY category lists * atoms missing in polymer residues. * * This is a completely derived category. Do not edit. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxMissingAtomPoly extends DelegatingCategory { public PdbxMissingAtomPoly(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "model_id": return getModelId(); case "auth_asym_id": return getAuthAsymId(); case "auth_comp_id": return getAuthCompId(); case "auth_seq_id": return getAuthSeqId(); case "auth_PDB_insert_id": return getAuthPDBInsertId(); case "label_asym_id": return getLabelAsymId(); case "label_comp_id": return getLabelCompId(); case "label_seq_id": return getLabelSeqId(); case "atom_name": return getAtomName(); default: return new DelegatingColumn(column); } } /** * The value of _pdbx_missing_atom_poly.id must * uniquely identify each item in the PDBX_MISSING_ATOM_POLY list. * * This is an integer serial number. * @return IntColumn */ public IntColumn getId() { return delegate.getColumn("id", DelegatingIntColumn::new); } /** * The model number for the given residue * @return IntColumn */ public IntColumn getModelId() { return delegate.getColumn("model_id", DelegatingIntColumn::new); } /** * Identifier of the residue * * This data item is a pointer to _atom_site.auth_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthAsymId() { return delegate.getColumn("auth_asym_id", DelegatingStrColumn::new); } /** * Identifier of the residue * * This data item is a pointer to _atom_site.auth_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthCompId() { return delegate.getColumn("auth_comp_id", DelegatingStrColumn::new); } /** * Identifier of the residue * * This data item is a pointer to _atom_site.auth_seq_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthSeqId() { return delegate.getColumn("auth_seq_id", DelegatingStrColumn::new); } /** * Identifier of the residue * * This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthPDBInsertId() { return delegate.getColumn("auth_PDB_insert_id", DelegatingStrColumn::new); } /** * Identifier of the residue. * * This data item is a pointer to _atom_site.label_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getLabelAsymId() { return delegate.getColumn("label_asym_id", DelegatingStrColumn::new); } /** * Identifier of the residue. * * This data item is a pointer to _atom_site.label_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getLabelCompId() { return delegate.getColumn("label_comp_id", DelegatingStrColumn::new); } /** * Identifier of the residue. * * This data item is a pointer to _atom_site.label_seq_id in the * ATOM_SITE category. * @return IntColumn */ public IntColumn getLabelSeqId() { return delegate.getColumn("label_seq_id", DelegatingIntColumn::new); } /** * Identifier of missing atom. * @return StrColumn */ public StrColumn getAtomName() { return delegate.getColumn("atom_name", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxMissingResidueList.java000066400000000000000000000043371476632315300330750ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Provides a place-holder for PDB REMARK 465 data. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxMissingResidueList extends DelegatingCategory { public PdbxMissingResidueList(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "pdb_model_id": return getPdbModelId(); case "pdb_chain_id": return getPdbChainId(); case "pdb_residue_name": return getPdbResidueName(); case "pdb_residue_number": return getPdbResidueNumber(); case "pdb_insertion_code": return getPdbInsertionCode(); case "label_seq_id": return getLabelSeqId(); default: return new DelegatingColumn(column); } } /** * PDB model ID. * @return IntColumn */ public IntColumn getPdbModelId() { return delegate.getColumn("pdb_model_id", DelegatingIntColumn::new); } /** * PDB chain ID. * @return StrColumn */ public StrColumn getPdbChainId() { return delegate.getColumn("pdb_chain_id", DelegatingStrColumn::new); } /** * PDB chain ID. * @return StrColumn */ public StrColumn getPdbResidueName() { return delegate.getColumn("pdb_residue_name", DelegatingStrColumn::new); } /** * PDB chain ID. * @return StrColumn */ public StrColumn getPdbResidueNumber() { return delegate.getColumn("pdb_residue_number", DelegatingStrColumn::new); } /** * PDB chain ID. * @return StrColumn */ public StrColumn getPdbInsertionCode() { return delegate.getColumn("pdb_insertion_code", DelegatingStrColumn::new); } /** * An index in the sequence specified in category ENTITY_POLY_SEQ. * @return IntColumn */ public IntColumn getLabelSeqId() { return delegate.getColumn("label_seq_id", DelegatingIntColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxModificationFeature.java000066400000000000000000000277611476632315300332360ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_MODIFICATION_FEATURE category provides * information about all the protein modifications that have been * modeled in the entry. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxModificationFeature extends DelegatingCategory { public PdbxModificationFeature(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "ordinal": return getOrdinal(); case "label_comp_id": return getLabelCompId(); case "label_asym_id": return getLabelAsymId(); case "label_seq_id": return getLabelSeqId(); case "label_alt_id": return getLabelAltId(); case "modified_residue_label_comp_id": return getModifiedResidueLabelCompId(); case "modified_residue_label_asym_id": return getModifiedResidueLabelAsymId(); case "modified_residue_label_seq_id": return getModifiedResidueLabelSeqId(); case "modified_residue_label_alt_id": return getModifiedResidueLabelAltId(); case "auth_comp_id": return getAuthCompId(); case "auth_asym_id": return getAuthAsymId(); case "auth_seq_id": return getAuthSeqId(); case "PDB_ins_code": return getPDBInsCode(); case "symmetry": return getSymmetry(); case "modified_residue_auth_comp_id": return getModifiedResidueAuthCompId(); case "modified_residue_auth_asym_id": return getModifiedResidueAuthAsymId(); case "modified_residue_auth_seq_id": return getModifiedResidueAuthSeqId(); case "modified_residue_PDB_ins_code": return getModifiedResiduePDBInsCode(); case "modified_residue_symmetry": return getModifiedResidueSymmetry(); case "comp_id_linking_atom": return getCompIdLinkingAtom(); case "modified_residue_id_linking_atom": return getModifiedResidueIdLinkingAtom(); case "modified_residue_id": return getModifiedResidueId(); case "ref_pcm_id": return getRefPcmId(); case "ref_comp_id": return getRefCompId(); case "type": return getType(); case "category": return getCategory(); default: return new DelegatingColumn(column); } } /** * An ordinal index for this category. * @return IntColumn */ public IntColumn getOrdinal() { return delegate.getColumn("ordinal", DelegatingIntColumn::new); } /** * A component of the identifier for the chemical component that * describes the protein modification. * * This data item is a pointer to _atom_site.label_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getLabelCompId() { return delegate.getColumn("label_comp_id", DelegatingStrColumn::new); } /** * A component of the identifier for the chemical component that * describes the protein modification. * * This data item is a pointer to _atom_site.label_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getLabelAsymId() { return delegate.getColumn("label_asym_id", DelegatingStrColumn::new); } /** * A component of the identifier for the chemical component that * describes the protein modification. * * This data item is a pointer to _atom_site.label_seq_id in the * ATOM_SITE category. * @return IntColumn */ public IntColumn getLabelSeqId() { return delegate.getColumn("label_seq_id", DelegatingIntColumn::new); } /** * A component of the identifier for the chemical component that * describes the protein modification. * * This data item is a pointer to _atom_site.label_alt_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getLabelAltId() { return delegate.getColumn("label_alt_id", DelegatingStrColumn::new); } /** * A component of the identifier for the chemical component that * is being modified. * * This data item is a pointer to _atom_site.label_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getModifiedResidueLabelCompId() { return delegate.getColumn("modified_residue_label_comp_id", DelegatingStrColumn::new); } /** * A component of the identifier for the chemical component that * is being modified. * * This data item is a pointer to _atom_site.label_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getModifiedResidueLabelAsymId() { return delegate.getColumn("modified_residue_label_asym_id", DelegatingStrColumn::new); } /** * A component of the identifier for the chemical component that * is being modified. * * This data item is a pointer to _atom_site.label_seq_id in the * ATOM_SITE category. * @return IntColumn */ public IntColumn getModifiedResidueLabelSeqId() { return delegate.getColumn("modified_residue_label_seq_id", DelegatingIntColumn::new); } /** * A component of the identifier for the chemical component that * is being modified. * * This data item is a pointer to _atom_site.label_alt_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getModifiedResidueLabelAltId() { return delegate.getColumn("modified_residue_label_alt_id", DelegatingStrColumn::new); } /** * A component of the identifier for the chemical component that * describes the protein modification. * * This data item is a pointer to _atom_site.auth_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthCompId() { return delegate.getColumn("auth_comp_id", DelegatingStrColumn::new); } /** * A component of the identifier for the chemical component that * describes the protein modification. * * This data item is a pointer to _atom_site.auth_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthAsymId() { return delegate.getColumn("auth_asym_id", DelegatingStrColumn::new); } /** * A component of the identifier for the chemical component that * describes the protein modification. * * This data item is a pointer to _atom_site.auth_seq_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthSeqId() { return delegate.getColumn("auth_seq_id", DelegatingStrColumn::new); } /** * A component of the identifier for the chemical component that * describes the protein modification. * * This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getPDBInsCode() { return delegate.getColumn("PDB_ins_code", DelegatingStrColumn::new); } /** * Describes the symmetry operation that should be applied to the * protein modification group. * @return StrColumn */ public StrColumn getSymmetry() { return delegate.getColumn("symmetry", DelegatingStrColumn::new); } /** * A component of the identifier for the chemical component that * is being modified. * * This data item is a pointer to _atom_site.auth_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getModifiedResidueAuthCompId() { return delegate.getColumn("modified_residue_auth_comp_id", DelegatingStrColumn::new); } /** * A component of the identifier for the chemical component that * is being modified. * * This data item is a pointer to _atom_site.auth_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getModifiedResidueAuthAsymId() { return delegate.getColumn("modified_residue_auth_asym_id", DelegatingStrColumn::new); } /** * A component of the identifier for the chemical component that * is being modified. * * This data item is a pointer to _atom_site.auth_seq_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getModifiedResidueAuthSeqId() { return delegate.getColumn("modified_residue_auth_seq_id", DelegatingStrColumn::new); } /** * A component of the identifier for the chemical component that * is being modified. * * This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getModifiedResiduePDBInsCode() { return delegate.getColumn("modified_residue_PDB_ins_code", DelegatingStrColumn::new); } /** * Describes the symmetry operation that should be applied to the * chemical component that is being modified. * @return StrColumn */ public StrColumn getModifiedResidueSymmetry() { return delegate.getColumn("modified_residue_symmetry", DelegatingStrColumn::new); } /** * The atom on the modification group that covalently links the * modification to the residue that is being modified. This is * only added when the protein modification is linked and so the * amino acid group and the modification group are described by * separate CCDs. * @return StrColumn */ public StrColumn getCompIdLinkingAtom() { return delegate.getColumn("comp_id_linking_atom", DelegatingStrColumn::new); } /** * The atom on the polypeptide residue group that covalently links * the modification to the residue that is being modified. This is * only added when the protein modification is linked and so the * amino acid group and the modification group are described by * separate CCDs. * @return StrColumn */ public StrColumn getModifiedResidueIdLinkingAtom() { return delegate.getColumn("modified_residue_id_linking_atom", DelegatingStrColumn::new); } /** * Chemical component identifier for the amino acid residue that is being modified. * @return StrColumn */ public StrColumn getModifiedResidueId() { return delegate.getColumn("modified_residue_id", DelegatingStrColumn::new); } /** * A component of the identifier for the unique kind of protein * modification. * * This data item is a pointer to _pdbx_chem_comp_pcm.pcm_id in the * CHEM_COMP_PCM category. * @return IntColumn */ public IntColumn getRefPcmId() { return delegate.getColumn("ref_pcm_id", DelegatingIntColumn::new); } /** * A component of the identifier for the unique kind of protein * modification. * * This data item is a pointer to _pdbx_chem_comp_pcm.comp_id in the * CHEM_COMP_PCM category. * @return StrColumn */ public StrColumn getRefCompId() { return delegate.getColumn("ref_comp_id", DelegatingStrColumn::new); } /** * The type of protein modification. * @return StrColumn */ public StrColumn getType() { return delegate.getColumn("type", DelegatingStrColumn::new); } /** * The category of protein modification. * @return StrColumn */ public StrColumn getCategory() { return delegate.getColumn("category", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxMolecule.java000066400000000000000000000036161476632315300310530ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_MOLECULE category identify reference molecules * within a PDB entry. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxMolecule extends DelegatingCategory { public PdbxMolecule(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "prd_id": return getPrdId(); case "instance_id": return getInstanceId(); case "asym_id": return getAsymId(); case "linked_entity_id": return getLinkedEntityId(); default: return new DelegatingColumn(column); } } /** * The value of _pdbx_molecule.prd_id is the PDB accession code for this * reference molecule. * @return StrColumn */ public StrColumn getPrdId() { return delegate.getColumn("prd_id", DelegatingStrColumn::new); } /** * The value of _pdbx_molecule.instance_id is identifies a particular molecule * in the molecule list. * @return IntColumn */ public IntColumn getInstanceId() { return delegate.getColumn("instance_id", DelegatingIntColumn::new); } /** * A reference to _struct_asym.id in the STRUCT_ASYM category. * @return StrColumn */ public StrColumn getAsymId() { return delegate.getColumn("asym_id", DelegatingStrColumn::new); } /** * A reference to _pdbx_linked_entity.linked_entity_id in the PDBX_LINKED_ENTITY category. * @return StrColumn */ public StrColumn getLinkedEntityId() { return delegate.getColumn("linked_entity_id", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxMoleculeFeatures.java000066400000000000000000000037571476632315300325600ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_MOLECULE_FEATURES category record features of molecules * within a PDB entry. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxMoleculeFeatures extends DelegatingCategory { public PdbxMoleculeFeatures(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "prd_id": return getPrdId(); case "class": return getClazz(); case "type": return getType(); case "name": return getName(); case "details": return getDetails(); default: return new DelegatingColumn(column); } } /** * The value of _pdbx_molecule_features.prd_id is the accession code for this * reference molecule. * @return StrColumn */ public StrColumn getPrdId() { return delegate.getColumn("prd_id", DelegatingStrColumn::new); } /** * Broadly defines the function of the molecule. * @return StrColumn */ public StrColumn getClazz() { return delegate.getColumn("class", DelegatingStrColumn::new); } /** * Defines the structural classification of the molecule. * @return StrColumn */ public StrColumn getType() { return delegate.getColumn("type", DelegatingStrColumn::new); } /** * A name of the molecule. * @return StrColumn */ public StrColumn getName() { return delegate.getColumn("name", DelegatingStrColumn::new); } /** * Additional details describing the molecule. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } }PdbxMoleculeFeaturesDepositorInfo.java000066400000000000000000000041651476632315300352000ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mmpackage org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_MOLECULE_FEATURES_DEPOSITOR_INFO category capture * depositor provided information related to the archival cateogory * PDBX_MOLECULE_FEATURES. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxMoleculeFeaturesDepositorInfo extends DelegatingCategory { public PdbxMoleculeFeaturesDepositorInfo(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "entity_id": return getEntityId(); case "class": return getClazz(); case "type": return getType(); case "name": return getName(); case "details": return getDetails(); default: return new DelegatingColumn(column); } } /** * The value of _pdbx_molecule_features_depositor_info.entity_id is a reference to * to the entity identifier for this molecule. * @return StrColumn */ public StrColumn getEntityId() { return delegate.getColumn("entity_id", DelegatingStrColumn::new); } /** * Broadly defines the function of the molecule. * @return StrColumn */ public StrColumn getClazz() { return delegate.getColumn("class", DelegatingStrColumn::new); } /** * Defines the structural classification of the molecule. * @return StrColumn */ public StrColumn getType() { return delegate.getColumn("type", DelegatingStrColumn::new); } /** * A name of the molecule. * @return StrColumn */ public StrColumn getName() { return delegate.getColumn("name", DelegatingStrColumn::new); } /** * Additional details describing the molecule. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxNaStrandInfo.java000066400000000000000000000037171476632315300316360ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_NA_STRAND_INFO category are still used until * the 'entity' categories are entered into the database, even though * the information is repeated. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxNaStrandInfo extends DelegatingCategory { public PdbxNaStrandInfo(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "num_of_NA_strands_per_asym_unit": return getNumOfNAStrandsPerAsymUnit(); case "num_of_NA_strands_per_biol_unit": return getNumOfNAStrandsPerBiolUnit(); case "fract_NA_strand_per_asym_unit": return getFractNAStrandPerAsymUnit(); default: return new DelegatingColumn(column); } } /** * Serial number. * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * Number of na strands per asymmetric unit. * @return IntColumn */ public IntColumn getNumOfNAStrandsPerAsymUnit() { return delegate.getColumn("num_of_NA_strands_per_asym_unit", DelegatingIntColumn::new); } /** * Number of na strands per biological unit. * @return IntColumn */ public IntColumn getNumOfNAStrandsPerBiolUnit() { return delegate.getColumn("num_of_NA_strands_per_biol_unit", DelegatingIntColumn::new); } /** * Size of drug molecules per asymmetric unit. * @return StrColumn */ public StrColumn getFractNAStrandPerAsymUnit() { return delegate.getColumn("fract_NA_strand_per_asym_unit", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxNaStructKeywds.java000066400000000000000000000036231476632315300322360ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_NA_STRUCT_KEYWDS category record give details * about structural features of the NA. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxNaStructKeywds extends DelegatingCategory { public PdbxNaStructKeywds(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "entry_id": return getEntryId(); case "conformation_type": return getConformationType(); case "strand_description": return getStrandDescription(); case "special_feature": return getSpecialFeature(); default: return new DelegatingColumn(column); } } /** * This data item is a pointer to _entry.id in the ENTRY category. * @return StrColumn */ public StrColumn getEntryId() { return delegate.getColumn("entry_id", DelegatingStrColumn::new); } /** * Provides overall idea about conformation type of NA. Also, * it identifies tRNAs by assigning a 'T' here. * @return StrColumn */ public StrColumn getConformationType() { return delegate.getColumn("conformation_type", DelegatingStrColumn::new); } /** * Gives general structural description of NA. * @return StrColumn */ public StrColumn getStrandDescription() { return delegate.getColumn("strand_description", DelegatingStrColumn::new); } /** * Describes special features of NA. * @return StrColumn */ public StrColumn getSpecialFeature() { return delegate.getColumn("special_feature", DelegatingStrColumn::new); } }PdbxNmrAssignedChemShiftList.java000066400000000000000000000152701476632315300340670ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mmpackage org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Items in the assigned_chem_shift_list category provide information about a list of reported assigned chemical shift values. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxNmrAssignedChemShiftList extends DelegatingCategory { public PdbxNmrAssignedChemShiftList(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "chem_shift_13C_err": return getChemShift13CErr(); case "chem_shift_15N_err": return getChemShift15NErr(); case "chem_shift_19F_err": return getChemShift19FErr(); case "chem_shift_1H_err": return getChemShift1HErr(); case "chem_shift_2H_err": return getChemShift2HErr(); case "chem_shift_31P_err": return getChemShift31PErr(); case "chem_shift_reference_id": return getChemShiftReferenceId(); case "conditions_id": return getConditionsId(); case "data_file_name": return getDataFileName(); case "details": return getDetails(); case "entry_id": return getEntryId(); case "error_derivation_method": return getErrorDerivationMethod(); case "id": return getId(); case "label": return getLabel(); case "conditions_label": return getConditionsLabel(); default: return new DelegatingColumn(column); } } /** * The value assigned as the error for all 13C chemical shifts reported in * the chemical shift list. The value reported for this tag will be inserted during annotation * into the assigned chemical shift error column in the table of assigned chemical * shifts. * @return FloatColumn */ public FloatColumn getChemShift13CErr() { return delegate.getColumn("chem_shift_13C_err", DelegatingFloatColumn::new); } /** * The value assigned as the error for all 15N chemical shifts reported in * the chemical shift list. The value reported for this tag will be inserted during annotation * into the assigned chemical shift error column in the table of assigned chemical * shifts. * @return FloatColumn */ public FloatColumn getChemShift15NErr() { return delegate.getColumn("chem_shift_15N_err", DelegatingFloatColumn::new); } /** * The value assigned as the error for all 19F chemical shifts reported in * the chemical shift list. The value reported for this tag will be inserted during annotation * into the assigned chemical shift error column in the table of assigned chemical * shifts. * @return FloatColumn */ public FloatColumn getChemShift19FErr() { return delegate.getColumn("chem_shift_19F_err", DelegatingFloatColumn::new); } /** * The value assigned as the error for all 1H chemical shifts reported in * the chemical shift list. The value reported for this tag will be inserted during annotation * into the assigned chemical shift error column in the table of assigned chemical * shifts. * @return FloatColumn */ public FloatColumn getChemShift1HErr() { return delegate.getColumn("chem_shift_1H_err", DelegatingFloatColumn::new); } /** * The value assigned as the error for all 2H chemical shifts reported in * the chemical shift list. The value reported for this tag will be inserted during annotation * into the assigned chemical shift error column in the table of assigned chemical * shifts. * @return FloatColumn */ public FloatColumn getChemShift2HErr() { return delegate.getColumn("chem_shift_2H_err", DelegatingFloatColumn::new); } /** * The value assigned as the error for all 31P chemical shifts reported in * the chemical shift list. The value reported for this tag will be inserted during annotation * into the assigned chemical shift error column in the table of assigned chemical * shifts. * @return FloatColumn */ public FloatColumn getChemShift31PErr() { return delegate.getColumn("chem_shift_31P_err", DelegatingFloatColumn::new); } /** * Pointer to '_pdbx_nmr_chem_shift_reference.id' * @return IntColumn */ public IntColumn getChemShiftReferenceId() { return delegate.getColumn("chem_shift_reference_id", DelegatingIntColumn::new); } /** * Pointer to '_pdbx_nmr_exptl_sample_conditions.conditions_id' * @return IntColumn */ public IntColumn getConditionsId() { return delegate.getColumn("conditions_id", DelegatingIntColumn::new); } /** * The name of the file submitted with a deposition that contains the quantitative * chemical shift data. * @return StrColumn */ public StrColumn getDataFileName() { return delegate.getColumn("data_file_name", DelegatingStrColumn::new); } /** * Text describing the reported assigned chemical shifts. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } /** * Pointer to '_entry.ID' * @return StrColumn */ public StrColumn getEntryId() { return delegate.getColumn("entry_id", DelegatingStrColumn::new); } /** * Method used to derive the estimated error in the reported chemical shifts. * @return StrColumn */ public StrColumn getErrorDerivationMethod() { return delegate.getColumn("error_derivation_method", DelegatingStrColumn::new); } /** * An integer value that uniquely identifies a list of assigned chemical * shifts from other sets of assigned chemical shifts in the entry. * @return IntColumn */ public IntColumn getId() { return delegate.getColumn("id", DelegatingIntColumn::new); } /** * A descriptive label that uniquely identifies a list of reported assigned chemical shifts. * @return StrColumn */ public StrColumn getLabel() { return delegate.getColumn("label", DelegatingStrColumn::new); } /** * Pointer to 'pdbx_nmr_exptl_sample_conditions.label'. * @return StrColumn */ public StrColumn getConditionsLabel() { return delegate.getColumn("conditions_label", DelegatingStrColumn::new); } }PdbxNmrChemShiftExperiment.java000066400000000000000000000047711476632315300336220ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mmpackage org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Items in the chem_shift_experiment category provide pointers to the NMR experiments and samples used to collect the data for a set of reported assigned chemical shifts. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxNmrChemShiftExperiment extends DelegatingCategory { public PdbxNmrChemShiftExperiment(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "assigned_chem_shift_list_id": return getAssignedChemShiftListId(); case "entry_id": return getEntryId(); case "experiment_id": return getExperimentId(); case "experiment_name": return getExperimentName(); case "sample_state": return getSampleState(); case "solution_id": return getSolutionId(); default: return new DelegatingColumn(column); } } /** * Pointer to '_pdbx_nmr_assigned_chem_shift_list.ID' * @return IntColumn */ public IntColumn getAssignedChemShiftListId() { return delegate.getColumn("assigned_chem_shift_list_id", DelegatingIntColumn::new); } /** * Pointer to '_entry.id' * @return StrColumn */ public StrColumn getEntryId() { return delegate.getColumn("entry_id", DelegatingStrColumn::new); } /** * Pointer to '_pdbx_nmr_exptl.experiment.id' * @return IntColumn */ public IntColumn getExperimentId() { return delegate.getColumn("experiment_id", DelegatingIntColumn::new); } /** * The name of an experiment used to determine the data reported. * @return StrColumn */ public StrColumn getExperimentName() { return delegate.getColumn("experiment_name", DelegatingStrColumn::new); } /** * Physical state of the sample either anisotropic or isotropic. * @return StrColumn */ public StrColumn getSampleState() { return delegate.getColumn("sample_state", DelegatingStrColumn::new); } /** * Pointer to '_pdbx_nmr_exptl_sample.solution_id' * @return IntColumn */ public IntColumn getSolutionId() { return delegate.getColumn("solution_id", DelegatingIntColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxNmrChemShiftRef.java000066400000000000000000000170331476632315300322700ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Items in the pdbx_nmr_chem_shift_ref category provide the chemical shift referencing values used in assigning the chemical shift positions for peaks in spectral peak lists and assigned atom chemical shifts. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxNmrChemShiftRef extends DelegatingCategory { public PdbxNmrChemShiftRef(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "atom_group": return getAtomGroup(); case "atom_isotope_number": return getAtomIsotopeNumber(); case "atom_type": return getAtomType(); case "chem_shift_reference_id": return getChemShiftReferenceId(); case "chem_shift_units": return getChemShiftUnits(); case "chem_shift_val": return getChemShiftVal(); case "correction_val": return getCorrectionVal(); case "entry_id": return getEntryId(); case "external_ref_axis": return getExternalRefAxis(); case "external_ref_loc": return getExternalRefLoc(); case "external_ref_sample_geometry": return getExternalRefSampleGeometry(); case "indirect_shift_ratio": return getIndirectShiftRatio(); case "mol_common_name": return getMolCommonName(); case "rank": return getRank(); case "ref_correction_type": return getRefCorrectionType(); case "ref_method": return getRefMethod(); case "ref_type": return getRefType(); case "solvent": return getSolvent(); default: return new DelegatingColumn(column); } } /** * Group of atoms within a molecule whose chemical shift was used as the standard * chemical shift reference for the defined observed nuclei. * @return StrColumn */ public StrColumn getAtomGroup() { return delegate.getColumn("atom_group", DelegatingStrColumn::new); } /** * The mass number for the chemical element defined by the tag '_pdbx_nmr_chem_shift_ref.atom_type' * or any of its related tags. * @return IntColumn */ public IntColumn getAtomIsotopeNumber() { return delegate.getColumn("atom_isotope_number", DelegatingIntColumn::new); } /** * The value for this tag is a standard IUPAC abbreviation for an element * (i.e., H, C, P, etc). * @return StrColumn */ public StrColumn getAtomType() { return delegate.getColumn("atom_type", DelegatingStrColumn::new); } /** * Pointer to '_pdbx_nmr_chem_shift_reference.id' * @return IntColumn */ public IntColumn getChemShiftReferenceId() { return delegate.getColumn("chem_shift_reference_id", DelegatingIntColumn::new); } /** * Units for the chemical shift value assigned to the atoms of the chemical * shift reference. * @return StrColumn */ public StrColumn getChemShiftUnits() { return delegate.getColumn("chem_shift_units", DelegatingStrColumn::new); } /** * Value assigned to the chemical shift of the reference compound. * @return FloatColumn */ public FloatColumn getChemShiftVal() { return delegate.getColumn("chem_shift_val", DelegatingFloatColumn::new); } /** * An uniform correction value that was applied because of an extenuating * circumstance such as data collection at an unusual temperature. * @return FloatColumn */ public FloatColumn getCorrectionVal() { return delegate.getColumn("correction_val", DelegatingFloatColumn::new); } /** * Pointer to '_entry.id' * @return StrColumn */ public StrColumn getEntryId() { return delegate.getColumn("entry_id", DelegatingStrColumn::new); } /** * The axis of the external chemical shift reference sample relative to the * static field (Bo) of the spectrometer. * @return StrColumn */ public StrColumn getExternalRefAxis() { return delegate.getColumn("external_ref_axis", DelegatingStrColumn::new); } /** * External chemical shift references are defined as either located within * the sample (e.g., as a capillary) or external to the sample and are inserted into * the spectrometer before, after, or both before and after the sample containing * the molecular system studied in the entry. * @return StrColumn */ public StrColumn getExternalRefLoc() { return delegate.getColumn("external_ref_loc", DelegatingStrColumn::new); } /** * The geometrical shape of the external reference sample. * @return StrColumn */ public StrColumn getExternalRefSampleGeometry() { return delegate.getColumn("external_ref_sample_geometry", DelegatingStrColumn::new); } /** * The Chi value used in calculating the chemical shift referencing values * for nuclei that are referenced indirectly. The values used should be those recommended * by the IUPAC Taskforce on the deposition of data to the public databases * (Markley, et al. Pure and Appl. Chem. 70, 117-142 (1998). * @return FloatColumn */ public FloatColumn getIndirectShiftRatio() { return delegate.getColumn("indirect_shift_ratio", DelegatingFloatColumn::new); } /** * Common name or abbreviation used in the literature for the molecule used * as a chemical shift reference. * @return StrColumn */ public StrColumn getMolCommonName() { return delegate.getColumn("mol_common_name", DelegatingStrColumn::new); } /** * The rank of the chemical shift reference. A primary reference is the one * used in reporting the data. A secondary reference would be the compound in the * sample or used as an external reference. * @return StrColumn */ public StrColumn getRank() { return delegate.getColumn("rank", DelegatingStrColumn::new); } /** * If a correction value is applied to calculate the reported chemical shifts * the source of the correction (pH; temperature; etc.). * @return StrColumn */ public StrColumn getRefCorrectionType() { return delegate.getColumn("ref_correction_type", DelegatingStrColumn::new); } /** * The chemical shift reference may be either internal (the compound is located * in the sample) or external (the compound is in a container external to the sample). * @return StrColumn */ public StrColumn getRefMethod() { return delegate.getColumn("ref_method", DelegatingStrColumn::new); } /** * The reference type may be either direct (against a value measured with * a chemical compound) or indirect (calculated from chemical shift ratios). * @return StrColumn */ public StrColumn getRefType() { return delegate.getColumn("ref_type", DelegatingStrColumn::new); } /** * Solvent used for the external reference sample. * @return StrColumn */ public StrColumn getSolvent() { return delegate.getColumn("solvent", DelegatingStrColumn::new); } }PdbxNmrChemShiftReference.java000066400000000000000000000112451476632315300333720ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mmpackage org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Items in the chem_shift_reference category define a set of chemical shift referencing parameters. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxNmrChemShiftReference extends DelegatingCategory { public PdbxNmrChemShiftReference(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "carbon_shifts_flag": return getCarbonShiftsFlag(); case "details": return getDetails(); case "entry_id": return getEntryId(); case "id": return getId(); case "label": return getLabel(); case "nitrogen_shifts_flag": return getNitrogenShiftsFlag(); case "other_shifts_flag": return getOtherShiftsFlag(); case "phosphorus_shifts_flag": return getPhosphorusShiftsFlag(); case "proton_shifts_flag": return getProtonShiftsFlag(); default: return new DelegatingColumn(column); } } /** * A value indicating if 13C chemical shifts are being deposited and if IUPAC chemical shift referencing was used. This item * is a user interface item that is used to trigger the automated population of chemical shift referencing tags if IUPAC * chemical shift referencing parameters have been used. * @return StrColumn */ public StrColumn getCarbonShiftsFlag() { return delegate.getColumn("carbon_shifts_flag", DelegatingStrColumn::new); } /** * Text providing additional information regarding the reported chemical shift * referencing values or methods. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } /** * Pointer to '_entry.id' * @return StrColumn */ public StrColumn getEntryId() { return delegate.getColumn("entry_id", DelegatingStrColumn::new); } /** * An integer value that uniquely identifies a set of chemical shift * reference values from other sets of chemical shift referencing values. * @return IntColumn */ public IntColumn getId() { return delegate.getColumn("id", DelegatingIntColumn::new); } /** * A descriptive label that uniquely identifies this list of chemical shift * referencing parameters used in reporting assigned chemical shifts and other chemical * shift data. * @return StrColumn */ public StrColumn getLabel() { return delegate.getColumn("label", DelegatingStrColumn::new); } /** * A value indicating if 15N chemical shifts are being deposited and if IUPAC chemical shift referencing was used. This item * is a user interface item that is used to trigger the automated population of chemical shift referencing tags if IUPAC * chemical shift referencing parameters have been used. * @return StrColumn */ public StrColumn getNitrogenShiftsFlag() { return delegate.getColumn("nitrogen_shifts_flag", DelegatingStrColumn::new); } /** * A value indicating if chemical shifts other than 1H, 13C, 15N, or 31P are being deposited. * @return StrColumn */ public StrColumn getOtherShiftsFlag() { return delegate.getColumn("other_shifts_flag", DelegatingStrColumn::new); } /** * A value indicating if 31P chemical shifts are being deposited and if IUPAC chemical shift referencing was used. This item * is a user interface item that is used to trigger the automated population of chemical shift referencing tags if IUPAC * chemical shift referencing parameters have been used. * @return StrColumn */ public StrColumn getPhosphorusShiftsFlag() { return delegate.getColumn("phosphorus_shifts_flag", DelegatingStrColumn::new); } /** * A value indicating if 1H chemical shifts are being deposited and if IUPAC chemical shift referencing was used. This item * is a user interface item that is used to trigger the automated population of chemical shift referencing tags if IUPAC * chemical shift referencing parameters have been used. * Please indicate yes or no$ if you are depositing 1H chemical shifts. * @return StrColumn */ public StrColumn getProtonShiftsFlag() { return delegate.getColumn("proton_shifts_flag", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxNmrChemShiftSoftware.java000066400000000000000000000036201476632315300333430ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Items in the chem_shift_software category provide pointers to the software category and methods category. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxNmrChemShiftSoftware extends DelegatingCategory { public PdbxNmrChemShiftSoftware(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "assigned_chem_shift_list_id": return getAssignedChemShiftListId(); case "entry_id": return getEntryId(); case "software_id": return getSoftwareId(); case "software_label": return getSoftwareLabel(); default: return new DelegatingColumn(column); } } /** * Pointer to '_pdbx_nmr_assigned_chem_shift_list.id' * @return IntColumn */ public IntColumn getAssignedChemShiftListId() { return delegate.getColumn("assigned_chem_shift_list_id", DelegatingIntColumn::new); } /** * Pointer to '_entry.id' * @return StrColumn */ public StrColumn getEntryId() { return delegate.getColumn("entry_id", DelegatingStrColumn::new); } /** * Pointer to '_pdbx_nmr_software.ordinal' * @return IntColumn */ public IntColumn getSoftwareId() { return delegate.getColumn("software_id", DelegatingIntColumn::new); } /** * Name given to the software. The name should match the name provided when the software was described in the software category. * @return StrColumn */ public StrColumn getSoftwareLabel() { return delegate.getColumn("software_label", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxNmrComputing.java000066400000000000000000000117431476632315300317300ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * The table in this section is used to describe the software * that was used for data collection, data processing, data analysis, * structure calculations and refinement. The description should include * both the name of the software and the version used. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxNmrComputing extends DelegatingCategory { public PdbxNmrComputing(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "entry_id": return getEntryId(); case "collection": return getCollection(); case "collection_version": return getCollectionVersion(); case "processing": return getProcessing(); case "processing_version": return getProcessingVersion(); case "data_analysis": return getDataAnalysis(); case "data_analysis_version": return getDataAnalysisVersion(); case "structure_solution": return getStructureSolution(); case "structure_solution_version": return getStructureSolutionVersion(); case "refinement": return getRefinement(); case "refinement_version": return getRefinementVersion(); case "iterative_relaxation_matrix": return getIterativeRelaxationMatrix(); case "iterative_relaxation_matrix_version": return getIterativeRelaxationMatrixVersion(); default: return new DelegatingColumn(column); } } /** * The entry ID for the structure determination. * @return StrColumn */ public StrColumn getEntryId() { return delegate.getColumn("entry_id", DelegatingStrColumn::new); } /** * Enter the name of the software used for data collection. * @return StrColumn */ public StrColumn getCollection() { return delegate.getColumn("collection", DelegatingStrColumn::new); } /** * Enter the version of the software used for data collection. * @return StrColumn */ public StrColumn getCollectionVersion() { return delegate.getColumn("collection_version", DelegatingStrColumn::new); } /** * Enter the name of the software used for data processing. * @return StrColumn */ public StrColumn getProcessing() { return delegate.getColumn("processing", DelegatingStrColumn::new); } /** * Enter the version of the software used for data processing. * @return StrColumn */ public StrColumn getProcessingVersion() { return delegate.getColumn("processing_version", DelegatingStrColumn::new); } /** * Enter the name of the software used for data analysis. * @return StrColumn */ public StrColumn getDataAnalysis() { return delegate.getColumn("data_analysis", DelegatingStrColumn::new); } /** * Enter the version of the software used for data analysis. * @return StrColumn */ public StrColumn getDataAnalysisVersion() { return delegate.getColumn("data_analysis_version", DelegatingStrColumn::new); } /** * Enter the name of the software used to calculate the structure. * @return StrColumn */ public StrColumn getStructureSolution() { return delegate.getColumn("structure_solution", DelegatingStrColumn::new); } /** * Enter the version of the software used to calculate the structure. * @return StrColumn */ public StrColumn getStructureSolutionVersion() { return delegate.getColumn("structure_solution_version", DelegatingStrColumn::new); } /** * Enter the name of the software used for refinement. * @return StrColumn */ public StrColumn getRefinement() { return delegate.getColumn("refinement", DelegatingStrColumn::new); } /** * Enter the version of the software used for refinement. * @return StrColumn */ public StrColumn getRefinementVersion() { return delegate.getColumn("refinement_version", DelegatingStrColumn::new); } /** * Enter the name of the software used for iterative relaxation matrix methods. * @return StrColumn */ public StrColumn getIterativeRelaxationMatrix() { return delegate.getColumn("iterative_relaxation_matrix", DelegatingStrColumn::new); } /** * Enter the version of the software used for iterative relaxation matrix methods. * @return StrColumn */ public StrColumn getIterativeRelaxationMatrixVersion() { return delegate.getColumn("iterative_relaxation_matrix_version", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxNmrConstraintFile.java000066400000000000000000000062211476632315300327020ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Items in the pdbx_nmr_constraint_file category record the name of the constraint file, the software used * to calculate conformers with the constraint file, and the characteristics of the constraints in the constraint file. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxNmrConstraintFile extends DelegatingCategory { public PdbxNmrConstraintFile(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "constraint_filename": return getConstraintFilename(); case "constraint_number": return getConstraintNumber(); case "constraint_subtype": return getConstraintSubtype(); case "constraint_type": return getConstraintType(); case "entry_id": return getEntryId(); case "id": return getId(); case "software_name": return getSoftwareName(); case "software_ordinal": return getSoftwareOrdinal(); default: return new DelegatingColumn(column); } } /** * Name of the uploaded file that contains the constraint data. * @return StrColumn */ public StrColumn getConstraintFilename() { return delegate.getColumn("constraint_filename", DelegatingStrColumn::new); } /** * Number of constraints of this type and subtype in the file. * @return IntColumn */ public IntColumn getConstraintNumber() { return delegate.getColumn("constraint_number", DelegatingIntColumn::new); } /** * Specific type of constraint. * @return StrColumn */ public StrColumn getConstraintSubtype() { return delegate.getColumn("constraint_subtype", DelegatingStrColumn::new); } /** * The general type of constraint (distance, torsion angle, RDC, etc.) * @return StrColumn */ public StrColumn getConstraintType() { return delegate.getColumn("constraint_type", DelegatingStrColumn::new); } /** * Pointer to '_entry.id' * @return StrColumn */ public StrColumn getEntryId() { return delegate.getColumn("entry_id", DelegatingStrColumn::new); } /** * Local unique identifier for the listed constraint file. * @return IntColumn */ public IntColumn getId() { return delegate.getColumn("id", DelegatingIntColumn::new); } /** * Name of the software application that the listed constraint file is used * as input. * @return StrColumn */ public StrColumn getSoftwareName() { return delegate.getColumn("software_name", DelegatingStrColumn::new); } /** * Pointer to _software.ordinal * @return IntColumn */ public IntColumn getSoftwareOrdinal() { return delegate.getColumn("software_ordinal", DelegatingIntColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxNmrConstraints.java000066400000000000000000000251521476632315300322710ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * This section provides a tabulation of constraint data. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxNmrConstraints extends DelegatingCategory { public PdbxNmrConstraints(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "entry_id": return getEntryId(); case "NOE_constraints_total": return getNOEConstraintsTotal(); case "NOE_intraresidue_total_count": return getNOEIntraresidueTotalCount(); case "NOE_interentity_total_count": return getNOEInterentityTotalCount(); case "NOE_sequential_total_count": return getNOESequentialTotalCount(); case "NOE_medium_range_total_count": return getNOEMediumRangeTotalCount(); case "NOE_long_range_total_count": return getNOELongRangeTotalCount(); case "protein_phi_angle_constraints_total_count": return getProteinPhiAngleConstraintsTotalCount(); case "protein_psi_angle_constraints_total_count": return getProteinPsiAngleConstraintsTotalCount(); case "protein_chi_angle_constraints_total_count": return getProteinChiAngleConstraintsTotalCount(); case "protein_other_angle_constraints_total_count": return getProteinOtherAngleConstraintsTotalCount(); case "NOE_interproton_distance_evaluation": return getNOEInterprotonDistanceEvaluation(); case "NOE_pseudoatom_corrections": return getNOEPseudoatomCorrections(); case "NOE_motional_averaging_correction": return getNOEMotionalAveragingCorrection(); case "hydrogen_bond_constraints_total_count": return getHydrogenBondConstraintsTotalCount(); case "disulfide_bond_constraints_total_count": return getDisulfideBondConstraintsTotalCount(); case "NA_alpha-angle_constraints_total_count": return getNAAlpha_angleConstraintsTotalCount(); case "NA_beta-angle_constraints_total_count": return getNABeta_angleConstraintsTotalCount(); case "NA_gamma-angle_constraints_total_count": return getNAGamma_angleConstraintsTotalCount(); case "NA_delta-angle_constraints_total_count": return getNADelta_angleConstraintsTotalCount(); case "NA_epsilon-angle_constraints_total_count": return getNAEpsilon_angleConstraintsTotalCount(); case "NA_chi-angle_constraints_total_count": return getNAChi_angleConstraintsTotalCount(); case "NA_other-angle_constraints_total_count": return getNAOther_angleConstraintsTotalCount(); case "NA_sugar_pucker_constraints_total_count": return getNASugarPuckerConstraintsTotalCount(); default: return new DelegatingColumn(column); } } /** * You can leave this blank as an ID will be assigned by the MSD * to the constraint file. * @return StrColumn */ public StrColumn getEntryId() { return delegate.getColumn("entry_id", DelegatingStrColumn::new); } /** * The total number of all NOE constraints used in the final * structure calculation. * @return IntColumn */ public IntColumn getNOEConstraintsTotal() { return delegate.getColumn("NOE_constraints_total", DelegatingIntColumn::new); } /** * The total number of all intraresidue, [i-j]=0, NOE constraints * used in the final structure calculation. * @return IntColumn */ public IntColumn getNOEIntraresidueTotalCount() { return delegate.getColumn("NOE_intraresidue_total_count", DelegatingIntColumn::new); } /** * The total number of interentity, NOE constraints * used in the final structure calculation. This field should only be * if system is complex -i.e more than one entity e.g. a dimer or ligand-protein * complex * @return IntColumn */ public IntColumn getNOEInterentityTotalCount() { return delegate.getColumn("NOE_interentity_total_count", DelegatingIntColumn::new); } /** * The total number of sequential, [i-j]=1, NOE constraints used * in the final structure calculation. * @return IntColumn */ public IntColumn getNOESequentialTotalCount() { return delegate.getColumn("NOE_sequential_total_count", DelegatingIntColumn::new); } /** * The total number of medium range 1<[i-j]<=5 NOE constraints used * in the final structure calculation. * @return IntColumn */ public IntColumn getNOEMediumRangeTotalCount() { return delegate.getColumn("NOE_medium_range_total_count", DelegatingIntColumn::new); } /** * The total number of long range [i-j]>5 NOE constraints used * in the final structure calculation. * @return IntColumn */ public IntColumn getNOELongRangeTotalCount() { return delegate.getColumn("NOE_long_range_total_count", DelegatingIntColumn::new); } /** * The total number of phi angle constraints used in the final structure * calculation * @return IntColumn */ public IntColumn getProteinPhiAngleConstraintsTotalCount() { return delegate.getColumn("protein_phi_angle_constraints_total_count", DelegatingIntColumn::new); } /** * The total number of psi angle constraints used in the final structure * calculation. * @return IntColumn */ public IntColumn getProteinPsiAngleConstraintsTotalCount() { return delegate.getColumn("protein_psi_angle_constraints_total_count", DelegatingIntColumn::new); } /** * The total number of chi angle constraints used in the final structure * calculation. * @return IntColumn */ public IntColumn getProteinChiAngleConstraintsTotalCount() { return delegate.getColumn("protein_chi_angle_constraints_total_count", DelegatingIntColumn::new); } /** * The total number of other angle constraints used in the final structure * calculation. * @return IntColumn */ public IntColumn getProteinOtherAngleConstraintsTotalCount() { return delegate.getColumn("protein_other_angle_constraints_total_count", DelegatingIntColumn::new); } /** * Describe the method used to quantify the NOE and ROE values. * @return StrColumn */ public StrColumn getNOEInterprotonDistanceEvaluation() { return delegate.getColumn("NOE_interproton_distance_evaluation", DelegatingStrColumn::new); } /** * Describe any corrections made for pseudoatoms * @return StrColumn */ public StrColumn getNOEPseudoatomCorrections() { return delegate.getColumn("NOE_pseudoatom_corrections", DelegatingStrColumn::new); } /** * Describe any corrections that were made to the NOE data for motional averaging. * @return StrColumn */ public StrColumn getNOEMotionalAveragingCorrection() { return delegate.getColumn("NOE_motional_averaging_correction", DelegatingStrColumn::new); } /** * The total number of hydrogen bond constraints used in the final * structure calculation. * @return IntColumn */ public IntColumn getHydrogenBondConstraintsTotalCount() { return delegate.getColumn("hydrogen_bond_constraints_total_count", DelegatingIntColumn::new); } /** * The total number of disulfide bond constraints used in the final * structure calculation. * @return IntColumn */ public IntColumn getDisulfideBondConstraintsTotalCount() { return delegate.getColumn("disulfide_bond_constraints_total_count", DelegatingIntColumn::new); } /** * The total number of nucleic acid alpha-angle constraints used in * the final structure calculation. * @return IntColumn */ public IntColumn getNAAlpha_angleConstraintsTotalCount() { return delegate.getColumn("NA_alpha-angle_constraints_total_count", DelegatingIntColumn::new); } /** * The total number of nucleic acid beta-angle constraints used in * the final structure calculation. * @return IntColumn */ public IntColumn getNABeta_angleConstraintsTotalCount() { return delegate.getColumn("NA_beta-angle_constraints_total_count", DelegatingIntColumn::new); } /** * The total number of nucleic acid gamma-angle constraints used in * the final structure calculation. * @return IntColumn */ public IntColumn getNAGamma_angleConstraintsTotalCount() { return delegate.getColumn("NA_gamma-angle_constraints_total_count", DelegatingIntColumn::new); } /** * The total number of nucleic acid delta-angle constraints used in * the final structure calculation. * @return IntColumn */ public IntColumn getNADelta_angleConstraintsTotalCount() { return delegate.getColumn("NA_delta-angle_constraints_total_count", DelegatingIntColumn::new); } /** * The total number of nucleic acid epsilon-angle constraints used * in the final structure calculation. * @return IntColumn */ public IntColumn getNAEpsilon_angleConstraintsTotalCount() { return delegate.getColumn("NA_epsilon-angle_constraints_total_count", DelegatingIntColumn::new); } /** * The total number of nucleic acid chi-angle constraints used * in the final structure calculation. * @return IntColumn */ public IntColumn getNAChi_angleConstraintsTotalCount() { return delegate.getColumn("NA_chi-angle_constraints_total_count", DelegatingIntColumn::new); } /** * The total number of nucleic acid other-angle constraints used * in the final structure calculation. * @return IntColumn */ public IntColumn getNAOther_angleConstraintsTotalCount() { return delegate.getColumn("NA_other-angle_constraints_total_count", DelegatingIntColumn::new); } /** * The total number of nucleic acid sugar pucker constraints used * in the final structure calculation. * @return IntColumn */ public IntColumn getNASugarPuckerConstraintsTotalCount() { return delegate.getColumn("NA_sugar_pucker_constraints_total_count", DelegatingIntColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxNmrDetails.java000066400000000000000000000022421476632315300313420ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Experimental details of the NMR study that have not been * described elsewhere in this deposition. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxNmrDetails extends DelegatingCategory { public PdbxNmrDetails(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "entry_id": return getEntryId(); case "text": return getText(); default: return new DelegatingColumn(column); } } /** * The entry ID for the structure determination. * @return StrColumn */ public StrColumn getEntryId() { return delegate.getColumn("entry_id", DelegatingStrColumn::new); } /** * Additional details describing the NMR experiment. * @return StrColumn */ public StrColumn getText() { return delegate.getColumn("text", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxNmrEnsemble.java000066400000000000000000000155721476632315300315210ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * This category contains the information that describes the * ensemble of deposited structures. If only an average structure * has been deposited skip this section. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxNmrEnsemble extends DelegatingCategory { public PdbxNmrEnsemble(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "entry_id": return getEntryId(); case "conformers_calculated_total_number": return getConformersCalculatedTotalNumber(); case "conformers_submitted_total_number": return getConformersSubmittedTotalNumber(); case "conformer_selection_criteria": return getConformerSelectionCriteria(); case "representative_conformer": return getRepresentativeConformer(); case "average_constraints_per_residue": return getAverageConstraintsPerResidue(); case "average_constraint_violations_per_residue": return getAverageConstraintViolationsPerResidue(); case "maximum_distance_constraint_violation": return getMaximumDistanceConstraintViolation(); case "average_distance_constraint_violation": return getAverageDistanceConstraintViolation(); case "maximum_upper_distance_constraint_violation": return getMaximumUpperDistanceConstraintViolation(); case "maximum_lower_distance_constraint_violation": return getMaximumLowerDistanceConstraintViolation(); case "distance_constraint_violation_method": return getDistanceConstraintViolationMethod(); case "maximum_torsion_angle_constraint_violation": return getMaximumTorsionAngleConstraintViolation(); case "average_torsion_angle_constraint_violation": return getAverageTorsionAngleConstraintViolation(); case "torsion_angle_constraint_violation_method": return getTorsionAngleConstraintViolationMethod(); default: return new DelegatingColumn(column); } } /** * Leave this blank as the ID is provided by the MSD * @return StrColumn */ public StrColumn getEntryId() { return delegate.getColumn("entry_id", DelegatingStrColumn::new); } /** * The total number of conformer (models) that were calculated in the final round. * @return IntColumn */ public IntColumn getConformersCalculatedTotalNumber() { return delegate.getColumn("conformers_calculated_total_number", DelegatingIntColumn::new); } /** * The number of conformer (models) that are submitted for the ensemble. * @return IntColumn */ public IntColumn getConformersSubmittedTotalNumber() { return delegate.getColumn("conformers_submitted_total_number", DelegatingIntColumn::new); } /** * By highlighting the appropriate choice(s), describe how the submitted * conformer (models) were selected. * @return StrColumn */ public StrColumn getConformerSelectionCriteria() { return delegate.getColumn("conformer_selection_criteria", DelegatingStrColumn::new); } /** * The number of the conformer identified as most representative. * @return IntColumn */ public IntColumn getRepresentativeConformer() { return delegate.getColumn("representative_conformer", DelegatingIntColumn::new); } /** * The average number of constraints per residue for the ensemble * @return IntColumn */ public IntColumn getAverageConstraintsPerResidue() { return delegate.getColumn("average_constraints_per_residue", DelegatingIntColumn::new); } /** * The average number of constraint violations on a per residue basis for * the ensemble. * @return IntColumn */ public IntColumn getAverageConstraintViolationsPerResidue() { return delegate.getColumn("average_constraint_violations_per_residue", DelegatingIntColumn::new); } /** * The maximum distance constraint violation for the ensemble. * @return FloatColumn */ public FloatColumn getMaximumDistanceConstraintViolation() { return delegate.getColumn("maximum_distance_constraint_violation", DelegatingFloatColumn::new); } /** * The average distance restraint violation for the ensemble. * @return FloatColumn */ public FloatColumn getAverageDistanceConstraintViolation() { return delegate.getColumn("average_distance_constraint_violation", DelegatingFloatColumn::new); } /** * The maximum upper distance constraint violation for the ensemble. * @return FloatColumn */ public FloatColumn getMaximumUpperDistanceConstraintViolation() { return delegate.getColumn("maximum_upper_distance_constraint_violation", DelegatingFloatColumn::new); } /** * The maximum lower distance constraint violation for the ensemble. * @return FloatColumn */ public FloatColumn getMaximumLowerDistanceConstraintViolation() { return delegate.getColumn("maximum_lower_distance_constraint_violation", DelegatingFloatColumn::new); } /** * Describe the method used to calculate the distance constraint violation statistics, * i.e. are they calculated over all the distance constraints or calculated for * violations only? * @return StrColumn */ public StrColumn getDistanceConstraintViolationMethod() { return delegate.getColumn("distance_constraint_violation_method", DelegatingStrColumn::new); } /** * The maximum torsion angle constraint violation for the ensemble. * @return FloatColumn */ public FloatColumn getMaximumTorsionAngleConstraintViolation() { return delegate.getColumn("maximum_torsion_angle_constraint_violation", DelegatingFloatColumn::new); } /** * The average torsion angle constraint violation for the ensemble. * @return FloatColumn */ public FloatColumn getAverageTorsionAngleConstraintViolation() { return delegate.getColumn("average_torsion_angle_constraint_violation", DelegatingFloatColumn::new); } /** * This item describes the method used to calculate the torsion angle constraint violation statistics. * i.e. are the entered values based on all torsion angle or calculated for violations only? * @return StrColumn */ public StrColumn getTorsionAngleConstraintViolationMethod() { return delegate.getColumn("torsion_angle_constraint_violation_method", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxNmrEnsembleRms.java000066400000000000000000000163151476632315300321770ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Structural statistics are derived from molecular dynamics and simulated annealing * programs. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxNmrEnsembleRms extends DelegatingCategory { public PdbxNmrEnsembleRms(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "entry_id": return getEntryId(); case "residue_range_begin": return getResidueRangeBegin(); case "chain_range_begin": return getChainRangeBegin(); case "residue_range_end": return getResidueRangeEnd(); case "chain_range_end": return getChainRangeEnd(); case "atom_type": return getAtomType(); case "distance_rms_dev": return getDistanceRmsDev(); case "distance_rms_dev_error": return getDistanceRmsDevError(); case "covalent_bond_rms_dev": return getCovalentBondRmsDev(); case "covalent_bond_rms_dev_error": return getCovalentBondRmsDevError(); case "bond_angle_rms_dev": return getBondAngleRmsDev(); case "bond_angle_rms_dev_error": return getBondAngleRmsDevError(); case "improper_torsion_angle_rms_dev": return getImproperTorsionAngleRmsDev(); case "improper_torsion_angle_rms_dev_error": return getImproperTorsionAngleRmsDevError(); case "peptide_planarity_rms_dev": return getPeptidePlanarityRmsDev(); case "peptide_planarity_rms_dev_error": return getPeptidePlanarityRmsDevError(); case "dihedral_angles_rms_dev": return getDihedralAnglesRmsDev(); case "dihedral_angles_rms_dev_error": return getDihedralAnglesRmsDevError(); case "coord_average_rmsd_method": return getCoordAverageRmsdMethod(); default: return new DelegatingColumn(column); } } /** * '?' * @return StrColumn */ public StrColumn getEntryId() { return delegate.getColumn("entry_id", DelegatingStrColumn::new); } /** * Structure statistics are often calculated only over the well-ordered region(s) * of the biopolymer. Portions of the macromolecule are often mobile and * disordered, hence they are excluded in calculating the statistics. To define * the range(s) over which the statistics are calculated, enter the beginning * residue number(s): e.g. if the regions used were 5-32 and 41-69, enter 5,41 * @return IntColumn */ public IntColumn getResidueRangeBegin() { return delegate.getColumn("residue_range_begin", DelegatingIntColumn::new); } /** * The beginning chain id. * @return StrColumn */ public StrColumn getChainRangeBegin() { return delegate.getColumn("chain_range_begin", DelegatingStrColumn::new); } /** * The ending residue number: e.g. 32,69. * @return IntColumn */ public IntColumn getResidueRangeEnd() { return delegate.getColumn("residue_range_end", DelegatingIntColumn::new); } /** * The ending chain id: * @return StrColumn */ public StrColumn getChainRangeEnd() { return delegate.getColumn("chain_range_end", DelegatingStrColumn::new); } /** * Statistics are often calculated over only some of the atoms, * e.g. backbone, or heavy atoms. Describe which type of atoms are used for * the statistical analysis. * @return StrColumn */ public StrColumn getAtomType() { return delegate.getColumn("atom_type", DelegatingStrColumn::new); } /** * The distance rmsd to the mean structure for the ensemble of structures. * @return FloatColumn */ public FloatColumn getDistanceRmsDev() { return delegate.getColumn("distance_rms_dev", DelegatingFloatColumn::new); } /** * The error in the distance rmsd. * @return FloatColumn */ public FloatColumn getDistanceRmsDevError() { return delegate.getColumn("distance_rms_dev_error", DelegatingFloatColumn::new); } /** * The covalent bond rmsd to the target value for the ensemble. * @return FloatColumn */ public FloatColumn getCovalentBondRmsDev() { return delegate.getColumn("covalent_bond_rms_dev", DelegatingFloatColumn::new); } /** * The error in the covalent bond rmsd. * @return FloatColumn */ public FloatColumn getCovalentBondRmsDevError() { return delegate.getColumn("covalent_bond_rms_dev_error", DelegatingFloatColumn::new); } /** * The bond angle rmsd to the target values for the ensemble. * @return FloatColumn */ public FloatColumn getBondAngleRmsDev() { return delegate.getColumn("bond_angle_rms_dev", DelegatingFloatColumn::new); } /** * The error in the bond angle rmsd. * @return FloatColumn */ public FloatColumn getBondAngleRmsDevError() { return delegate.getColumn("bond_angle_rms_dev_error", DelegatingFloatColumn::new); } /** * The improper torsion angle rmsd to the target values for the ensemble. * @return FloatColumn */ public FloatColumn getImproperTorsionAngleRmsDev() { return delegate.getColumn("improper_torsion_angle_rms_dev", DelegatingFloatColumn::new); } /** * The error in the improper torsion angle rmsd. * @return FloatColumn */ public FloatColumn getImproperTorsionAngleRmsDevError() { return delegate.getColumn("improper_torsion_angle_rms_dev_error", DelegatingFloatColumn::new); } /** * The peptide planarity rmsd. * @return FloatColumn */ public FloatColumn getPeptidePlanarityRmsDev() { return delegate.getColumn("peptide_planarity_rms_dev", DelegatingFloatColumn::new); } /** * The error in the peptide planarity rmsd. * @return FloatColumn */ public FloatColumn getPeptidePlanarityRmsDevError() { return delegate.getColumn("peptide_planarity_rms_dev_error", DelegatingFloatColumn::new); } /** * The dihedral angle rmsd to the target values for the ensemble. * @return FloatColumn */ public FloatColumn getDihedralAnglesRmsDev() { return delegate.getColumn("dihedral_angles_rms_dev", DelegatingFloatColumn::new); } /** * The error of the rmsd dihedral angles. * @return FloatColumn */ public FloatColumn getDihedralAnglesRmsDevError() { return delegate.getColumn("dihedral_angles_rms_dev_error", DelegatingFloatColumn::new); } /** * Describe the method for calculating the coordinate average rmsd. * @return StrColumn */ public StrColumn getCoordAverageRmsdMethod() { return delegate.getColumn("coord_average_rmsd_method", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxNmrExptl.java000066400000000000000000000051411476632315300310520ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * In this section, enter information on those experiments that were * used to generate constraint data. For each NMR experiment indicate * which sample and which sample conditions were used for the experiment. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxNmrExptl extends DelegatingCategory { public PdbxNmrExptl(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "experiment_id": return getExperimentId(); case "conditions_id": return getConditionsId(); case "solution_id": return getSolutionId(); case "type": return getType(); case "spectrometer_id": return getSpectrometerId(); case "sample_state": return getSampleState(); default: return new DelegatingColumn(column); } } /** * A numerical ID for each experiment. * @return StrColumn */ public StrColumn getExperimentId() { return delegate.getColumn("experiment_id", DelegatingStrColumn::new); } /** * The number to identify the set of sample conditions. * @return StrColumn */ public StrColumn getConditionsId() { return delegate.getColumn("conditions_id", DelegatingStrColumn::new); } /** * The solution_id from the Experimental Sample to identify the sample * that these conditions refer to. * * [Remember to save the entries here before returning to the * Experimental Sample form] * @return StrColumn */ public StrColumn getSolutionId() { return delegate.getColumn("solution_id", DelegatingStrColumn::new); } /** * The type of NMR experiment. * @return StrColumn */ public StrColumn getType() { return delegate.getColumn("type", DelegatingStrColumn::new); } /** * Pointer to '_pdbx_nmr_spectrometer.spectrometer_id' * @return IntColumn */ public IntColumn getSpectrometerId() { return delegate.getColumn("spectrometer_id", DelegatingIntColumn::new); } /** * Physical state of the sample either anisotropic or isotropic. * @return StrColumn */ public StrColumn getSampleState() { return delegate.getColumn("sample_state", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxNmrExptlSample.java000066400000000000000000000063631476632315300322230ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * The chemical constituents of * each NMR sample. Each sample is identified by a number and * each component in the sample is identified by name. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxNmrExptlSample extends DelegatingCategory { public PdbxNmrExptlSample(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "solution_id": return getSolutionId(); case "component": return getComponent(); case "concentration": return getConcentration(); case "concentration_range": return getConcentrationRange(); case "concentration_units": return getConcentrationUnits(); case "isotopic_labeling": return getIsotopicLabeling(); case "concentration_err": return getConcentrationErr(); default: return new DelegatingColumn(column); } } /** * The name (number) of the sample. * @return StrColumn */ public StrColumn getSolutionId() { return delegate.getColumn("solution_id", DelegatingStrColumn::new); } /** * The name of each component in the sample * @return StrColumn */ public StrColumn getComponent() { return delegate.getColumn("component", DelegatingStrColumn::new); } /** * The concentration value of the component. * @return FloatColumn */ public FloatColumn getConcentration() { return delegate.getColumn("concentration", DelegatingFloatColumn::new); } /** * The concentration range for the component. * @return StrColumn */ public StrColumn getConcentrationRange() { return delegate.getColumn("concentration_range", DelegatingStrColumn::new); } /** * The concentration units of the component. * @return StrColumn */ public StrColumn getConcentrationUnits() { return delegate.getColumn("concentration_units", DelegatingStrColumn::new); } /** * The isotopic composition of each component, including * the % labeling level, if known. For example: * 1. Uniform (random) labeling with 15N: U-15N * 2. Uniform (random) labeling with 13C, 15N at known labeling * levels: U-95% 13C;U-98% 15N * 3. Residue selective labeling: U-95% 15N-Thymine * 4. Site specific labeling: 95% 13C-Ala18, * 5. Natural abundance labeling in an otherwise uniformly labled * biomolecule is designated by NA: U-13C; NA-K,H * @return StrColumn */ public StrColumn getIsotopicLabeling() { return delegate.getColumn("isotopic_labeling", DelegatingStrColumn::new); } /** * Estimate for the standard error associated with the concentration value * of the sample component. * @return FloatColumn */ public FloatColumn getConcentrationErr() { return delegate.getColumn("concentration_err", DelegatingFloatColumn::new); } }PdbxNmrExptlSampleConditions.java000066400000000000000000000124251476632315300341720ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mmpackage org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * The experimental conditions used to for each sample. Each set of conditions * is identified by a numerical code. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxNmrExptlSampleConditions extends DelegatingCategory { public PdbxNmrExptlSampleConditions(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "conditions_id": return getConditionsId(); case "temperature": return getTemperature(); case "pressure_units": return getPressureUnits(); case "pressure": return getPressure(); case "pH": return getPH(); case "ionic_strength": return getIonicStrength(); case "details": return getDetails(); case "ionic_strength_err": return getIonicStrengthErr(); case "ionic_strength_units": return getIonicStrengthUnits(); case "label": return getLabel(); case "pH_err": return getPHErr(); case "pH_units": return getPHUnits(); case "pressure_err": return getPressureErr(); case "temperature_err": return getTemperatureErr(); case "temperature_units": return getTemperatureUnits(); default: return new DelegatingColumn(column); } } /** * The condition number as defined above. * @return StrColumn */ public StrColumn getConditionsId() { return delegate.getColumn("conditions_id", DelegatingStrColumn::new); } /** * The temperature (in kelvin) at which NMR data were * collected. * @return StrColumn */ public StrColumn getTemperature() { return delegate.getColumn("temperature", DelegatingStrColumn::new); } /** * The units of pressure at which NMR data were collected. * @return StrColumn */ public StrColumn getPressureUnits() { return delegate.getColumn("pressure_units", DelegatingStrColumn::new); } /** * The pressure at which NMR data were collected. * @return StrColumn */ public StrColumn getPressure() { return delegate.getColumn("pressure", DelegatingStrColumn::new); } /** * The pH at which the NMR data were collected. * @return StrColumn */ public StrColumn getPH() { return delegate.getColumn("pH", DelegatingStrColumn::new); } /** * The ionic strength at which the NMR data were collected -in lieu of * this enter the concentration and identity of the salt in the sample. * @return StrColumn */ public StrColumn getIonicStrength() { return delegate.getColumn("ionic_strength", DelegatingStrColumn::new); } /** * General details describing conditions of both the sample and the environment * during measurements. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } /** * Estimate of the standard error for the value for the sample ionic strength. * @return FloatColumn */ public FloatColumn getIonicStrengthErr() { return delegate.getColumn("ionic_strength_err", DelegatingFloatColumn::new); } /** * Units for the value of the sample condition ionic strength.. * @return StrColumn */ public StrColumn getIonicStrengthUnits() { return delegate.getColumn("ionic_strength_units", DelegatingStrColumn::new); } /** * A descriptive label that uniquely identifies this set of sample conditions. * @return StrColumn */ public StrColumn getLabel() { return delegate.getColumn("label", DelegatingStrColumn::new); } /** * Estimate of the standard error for the value for the sample pH. * @return FloatColumn */ public FloatColumn getPHErr() { return delegate.getColumn("pH_err", DelegatingFloatColumn::new); } /** * Units for the value of the sample condition pH. * @return StrColumn */ public StrColumn getPHUnits() { return delegate.getColumn("pH_units", DelegatingStrColumn::new); } /** * Estimate of the standard error for the value for the sample pressure. * @return FloatColumn */ public FloatColumn getPressureErr() { return delegate.getColumn("pressure_err", DelegatingFloatColumn::new); } /** * Estimate of the standard error for the value for the sample temperature. * @return FloatColumn */ public FloatColumn getTemperatureErr() { return delegate.getColumn("temperature_err", DelegatingFloatColumn::new); } /** * Units for the value of the sample condition temperature. * @return StrColumn */ public StrColumn getTemperatureUnits() { return delegate.getColumn("temperature_units", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxNmrForceConstants.java000066400000000000000000000274131476632315300327170ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * The final force constants, including units, employed for the various * experimental constraints, covalent geometry constraints, and the non-bonded * interaction terms in the target function used for simulated annealing. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxNmrForceConstants extends DelegatingCategory { public PdbxNmrForceConstants(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "entry_id": return getEntryId(); case "exptl_distance_term": return getExptlDistanceTerm(); case "exptl_distance_term_units": return getExptlDistanceTermUnits(); case "exptl_torsion_angles_term": return getExptlTorsionAnglesTerm(); case "exptl_torsion_angles_term_units": return getExptlTorsionAnglesTermUnits(); case "exptl_J_coupling_term": return getExptlJCouplingTerm(); case "exptl_J_coupling_term_units": return getExptlJCouplingTermUnits(); case "exptl_13C_shift_term": return getExptl13CShiftTerm(); case "exptl_13C_shift_term_units": return getExptl13CShiftTermUnits(); case "exptl_1H_shift_term": return getExptl1HShiftTerm(); case "exptl_1H_shift_term_units": return getExptl1HShiftTermUnits(); case "exptl_dipolar_coupling_term": return getExptlDipolarCouplingTerm(); case "exptl_dipolar_coupling_term_units": return getExptlDipolarCouplingTermUnits(); case "exptl_D_isotope_shift_term": return getExptlDIsotopeShiftTerm(); case "exptl_D_isotope_shift_term_units": return getExptlDIsotopeShiftTermUnits(); case "covalent_geom_bond_term": return getCovalentGeomBondTerm(); case "covalent_geom_bond_term_units": return getCovalentGeomBondTermUnits(); case "covalent_geom_angles_term": return getCovalentGeomAnglesTerm(); case "covalent_geom_angles_term_units": return getCovalentGeomAnglesTermUnits(); case "covalent_geom_impropers_term": return getCovalentGeomImpropersTerm(); case "covalent_geom_impropers_term_units": return getCovalentGeomImpropersTermUnits(); case "non-bonded_inter_van_der_Waals_term_type": return getNon_bondedInterVanDerWaalsTermType(); case "non-bonded_inter_van_der_Waals_term": return getNon_bondedInterVanDerWaalsTerm(); case "non-bonded_inter_van_der_Waals_term_units": return getNon_bondedInterVanDerWaalsTermUnits(); case "non-bonded_inter_conf_db_potential_term": return getNon_bondedInterConfDbPotentialTerm(); case "non-bonded_inter_radius_of_gyration_term": return getNon_bondedInterRadiusOfGyrationTerm(); case "non-bonded_inter_radius_of_gyration_term_units": return getNon_bondedInterRadiusOfGyrationTermUnits(); default: return new DelegatingColumn(column); } } /** * You can leave this blank as an ID will be assigned by the RCSB. * @return StrColumn */ public StrColumn getEntryId() { return delegate.getColumn("entry_id", DelegatingStrColumn::new); } /** * The final force constant for distance (NOEs) constraints * term employed in the target function used for simulated annealing. * @return FloatColumn */ public FloatColumn getExptlDistanceTerm() { return delegate.getColumn("exptl_distance_term", DelegatingFloatColumn::new); } /** * The units for the force constant for the distance * constraints term. * @return StrColumn */ public StrColumn getExptlDistanceTermUnits() { return delegate.getColumn("exptl_distance_term_units", DelegatingStrColumn::new); } /** * The final force constant for the torsion angle term employed in * the target function used for simulated annealing. * @return FloatColumn */ public FloatColumn getExptlTorsionAnglesTerm() { return delegate.getColumn("exptl_torsion_angles_term", DelegatingFloatColumn::new); } /** * The units for the force constant for the torsion angle * constraints term. * @return StrColumn */ public StrColumn getExptlTorsionAnglesTermUnits() { return delegate.getColumn("exptl_torsion_angles_term_units", DelegatingStrColumn::new); } /** * The final force constant for J coupling term employed in the * target function used for simulated annealing. * @return FloatColumn */ public FloatColumn getExptlJCouplingTerm() { return delegate.getColumn("exptl_J_coupling_term", DelegatingFloatColumn::new); } /** * The units for the force constant for the J coupling term. * @return StrColumn */ public StrColumn getExptlJCouplingTermUnits() { return delegate.getColumn("exptl_J_coupling_term_units", DelegatingStrColumn::new); } /** * The final force constant for 13C shift constraints term employed * in the target function used for simulated annealing. * @return FloatColumn */ public FloatColumn getExptl13CShiftTerm() { return delegate.getColumn("exptl_13C_shift_term", DelegatingFloatColumn::new); } /** * The units for the force constant for the 13C shift constraints * term. * @return StrColumn */ public StrColumn getExptl13CShiftTermUnits() { return delegate.getColumn("exptl_13C_shift_term_units", DelegatingStrColumn::new); } /** * The final force constant for 1H shift constraints term employed * in the target function used for simulated annealing. * @return FloatColumn */ public FloatColumn getExptl1HShiftTerm() { return delegate.getColumn("exptl_1H_shift_term", DelegatingFloatColumn::new); } /** * The units for the force constant for the 1H shift constraints term. * @return StrColumn */ public StrColumn getExptl1HShiftTermUnits() { return delegate.getColumn("exptl_1H_shift_term_units", DelegatingStrColumn::new); } /** * The final force constant for dipolar coupling constraint term * employed in the target function used for simulated annealing. * @return FloatColumn */ public FloatColumn getExptlDipolarCouplingTerm() { return delegate.getColumn("exptl_dipolar_coupling_term", DelegatingFloatColumn::new); } /** * The units for the force constant for the dipolar coupling * constraints term. * @return StrColumn */ public StrColumn getExptlDipolarCouplingTermUnits() { return delegate.getColumn("exptl_dipolar_coupling_term_units", DelegatingStrColumn::new); } /** * The final force constant for Deuterium isotope shift constraints * term employed in the target function used for simulated annealing. * @return FloatColumn */ public FloatColumn getExptlDIsotopeShiftTerm() { return delegate.getColumn("exptl_D_isotope_shift_term", DelegatingFloatColumn::new); } /** * The units for the force constant for the Deuterium isotope * shift constraints term. * @return StrColumn */ public StrColumn getExptlDIsotopeShiftTermUnits() { return delegate.getColumn("exptl_D_isotope_shift_term_units", DelegatingStrColumn::new); } /** * The final force constant for the covalent geometry bond length * constraints term employed in the target function used for simulated * annealing. * @return FloatColumn */ public FloatColumn getCovalentGeomBondTerm() { return delegate.getColumn("covalent_geom_bond_term", DelegatingFloatColumn::new); } /** * The units for the force constant for the covalent geometry bond * length constraints term. * @return StrColumn */ public StrColumn getCovalentGeomBondTermUnits() { return delegate.getColumn("covalent_geom_bond_term_units", DelegatingStrColumn::new); } /** * The final force constant for covalent geometry angle constraints * term employed in the target function used for simulated annealing. * @return FloatColumn */ public FloatColumn getCovalentGeomAnglesTerm() { return delegate.getColumn("covalent_geom_angles_term", DelegatingFloatColumn::new); } /** * The units for the force constant for the covalent geometry angle * constraints term. * @return StrColumn */ public StrColumn getCovalentGeomAnglesTermUnits() { return delegate.getColumn("covalent_geom_angles_term_units", DelegatingStrColumn::new); } /** * The final force constant for covalent geometry impropers * contstraints term employed in the target function used for simulated * annealing. * @return FloatColumn */ public FloatColumn getCovalentGeomImpropersTerm() { return delegate.getColumn("covalent_geom_impropers_term", DelegatingFloatColumn::new); } /** * The units for the force constant for the covalent geometry * impropers constraints term. * @return StrColumn */ public StrColumn getCovalentGeomImpropersTermUnits() { return delegate.getColumn("covalent_geom_impropers_term_units", DelegatingStrColumn::new); } /** * The type of van der Waals term employed in the target function * used for simulated annealing. * @return StrColumn */ public StrColumn getNon_bondedInterVanDerWaalsTermType() { return delegate.getColumn("non-bonded_inter_van_der_Waals_term_type", DelegatingStrColumn::new); } /** * The force constant used for the non-bonded interaction van der Waals * term employed in the target function used for simulated annealing. * @return FloatColumn */ public FloatColumn getNon_bondedInterVanDerWaalsTerm() { return delegate.getColumn("non-bonded_inter_van_der_Waals_term", DelegatingFloatColumn::new); } /** * The units for the force constant for the van der Waals term. * @return StrColumn */ public StrColumn getNon_bondedInterVanDerWaalsTermUnits() { return delegate.getColumn("non-bonded_inter_van_der_Waals_term_units", DelegatingStrColumn::new); } /** * The force constant used for the non-bonded interaction conformational * database potential term employed in the target function used for simulated * annealing. * @return FloatColumn */ public FloatColumn getNon_bondedInterConfDbPotentialTerm() { return delegate.getColumn("non-bonded_inter_conf_db_potential_term", DelegatingFloatColumn::new); } /** * The force constant used for the non-bonded interaction radius of * gyration term employed in the target function used for simulated annealing. * @return FloatColumn */ public FloatColumn getNon_bondedInterRadiusOfGyrationTerm() { return delegate.getColumn("non-bonded_inter_radius_of_gyration_term", DelegatingFloatColumn::new); } /** * The units for the force constant for the radius of gyration term. * @return StrColumn */ public StrColumn getNon_bondedInterRadiusOfGyrationTermUnits() { return delegate.getColumn("non-bonded_inter_radius_of_gyration_term_units", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxNmrRefine.java000066400000000000000000000033601476632315300311670ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Describe the method and details of the refinement of the deposited structure. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxNmrRefine extends DelegatingCategory { public PdbxNmrRefine(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "entry_id": return getEntryId(); case "method": return getMethod(); case "details": return getDetails(); case "software_ordinal": return getSoftwareOrdinal(); default: return new DelegatingColumn(column); } } /** * You can leave this blank as an ID will be assigned by the RCSB * to the constraint file. * @return StrColumn */ public StrColumn getEntryId() { return delegate.getColumn("entry_id", DelegatingStrColumn::new); } /** * The method used to determine the structure. * @return StrColumn */ public StrColumn getMethod() { return delegate.getColumn("method", DelegatingStrColumn::new); } /** * Additional details about the NMR refinement. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } /** * Pointer to _software.ordinal * @return IntColumn */ public IntColumn getSoftwareOrdinal() { return delegate.getColumn("software_ordinal", DelegatingIntColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxNmrRepresentative.java000066400000000000000000000035141476632315300327600ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * An average structure is often calculated in addition to the ensemble, or one * of the ensemble is selected as a representative structure. This section * describes selection of the representative structure. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxNmrRepresentative extends DelegatingCategory { public PdbxNmrRepresentative(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "entry_id": return getEntryId(); case "conformer_id": return getConformerId(); case "selection_criteria": return getSelectionCriteria(); default: return new DelegatingColumn(column); } } /** * msd will assign the ID. * @return StrColumn */ public StrColumn getEntryId() { return delegate.getColumn("entry_id", DelegatingStrColumn::new); } /** * If a member of the ensemble has been selected as a representative * structure, identify it by its model number. * @return StrColumn */ public StrColumn getConformerId() { return delegate.getColumn("conformer_id", DelegatingStrColumn::new); } /** * By highlighting the appropriate choice(s), describe the criteria used to * select this structure as a representative structure, or if an average * structure has been calculated describe how this was done. * @return StrColumn */ public StrColumn getSelectionCriteria() { return delegate.getColumn("selection_criteria", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxNmrSampleDetails.java000066400000000000000000000060031476632315300325030ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Complete description of each NMR sample, including the solvent * system used. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxNmrSampleDetails extends DelegatingCategory { public PdbxNmrSampleDetails(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "solution_id": return getSolutionId(); case "contents": return getContents(); case "solvent_system": return getSolventSystem(); case "label": return getLabel(); case "type": return getType(); case "details": return getDetails(); default: return new DelegatingColumn(column); } } /** * The name (number) of the sample. * @return StrColumn */ public StrColumn getSolutionId() { return delegate.getColumn("solution_id", DelegatingStrColumn::new); } /** * A complete description of each NMR sample. Include the concentration * and concentration units for each component (include buffers, etc.). For each * component describe the isotopic composition, including the % labeling level, * if known. * * For example: * 1. Uniform (random) labeling with 15N: U-15N * 2. Uniform (random) labeling with 13C, 15N at known labeling * levels: U-95% 13C;U-98% 15N * 3. Residue selective labeling: U-95% 15N-Thymine * 4. Site specific labeling: 95% 13C-Ala18, * 5. Natural abundance labeling in an otherwise uniformly labeled * biomolecule is designated by NA: U-13C; NA-K,H * @return StrColumn */ public StrColumn getContents() { return delegate.getColumn("contents", DelegatingStrColumn::new); } /** * The solvent system used for this sample. * @return StrColumn */ public StrColumn getSolventSystem() { return delegate.getColumn("solvent_system", DelegatingStrColumn::new); } /** * A value that uniquely identifies this sample from the other samples listed * in the entry. * @return StrColumn */ public StrColumn getLabel() { return delegate.getColumn("label", DelegatingStrColumn::new); } /** * A descriptive term for the sample that defines the general physical properties * of the sample. * @return StrColumn */ public StrColumn getType() { return delegate.getColumn("type", DelegatingStrColumn::new); } /** * Brief description of the sample providing additional information not captured by other items in the category. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxNmrSoftware.java000066400000000000000000000045621476632315300315560ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Description of the software that was used for data collection, data processing, * data analysis, structure calculations and refinement. The description should * include the name of the software, the author of the software and the version used. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxNmrSoftware extends DelegatingCategory { public PdbxNmrSoftware(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "ordinal": return getOrdinal(); case "classification": return getClassification(); case "name": return getName(); case "version": return getVersion(); case "authors": return getAuthors(); case "details": return getDetails(); default: return new DelegatingColumn(column); } } /** * An ordinal index for this category * @return IntColumn */ public IntColumn getOrdinal() { return delegate.getColumn("ordinal", DelegatingIntColumn::new); } /** * The purpose of the software. * @return StrColumn */ public StrColumn getClassification() { return delegate.getColumn("classification", DelegatingStrColumn::new); } /** * The name of the software used for the task. * @return StrColumn */ public StrColumn getName() { return delegate.getColumn("name", DelegatingStrColumn::new); } /** * The version of the software. * @return StrColumn */ public StrColumn getVersion() { return delegate.getColumn("version", DelegatingStrColumn::new); } /** * The name of the authors of the software used in this * procedure. * @return StrColumn */ public StrColumn getAuthors() { return delegate.getColumn("authors", DelegatingStrColumn::new); } /** * Text description of the software. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxNmrSoftwareTask.java000066400000000000000000000027731476632315300324030ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Items in the pdbx_nmr_software_task category provide information about software workflow in the NMR experiment. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxNmrSoftwareTask extends DelegatingCategory { public PdbxNmrSoftwareTask(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "entry_id": return getEntryId(); case "software_ordinal": return getSoftwareOrdinal(); case "task": return getTask(); default: return new DelegatingColumn(column); } } /** * Pointer to '_entry.id' * @return StrColumn */ public StrColumn getEntryId() { return delegate.getColumn("entry_id", DelegatingStrColumn::new); } /** * Pointer to _software.ordinal * @return IntColumn */ public IntColumn getSoftwareOrdinal() { return delegate.getColumn("software_ordinal", DelegatingIntColumn::new); } /** * A word or brief phrase that describes the task that a software application * was used to carry out. * @return StrColumn */ public StrColumn getTask() { return delegate.getColumn("task", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxNmrSpectralDim.java000066400000000000000000000124561476632315300321740ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Items in the spectral_dim category describe the parameters of each dimension in the NMR experiment used to generate the spectral peak list. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxNmrSpectralDim extends DelegatingCategory { public PdbxNmrSpectralDim(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "atom_type": return getAtomType(); case "atom_isotope_number": return getAtomIsotopeNumber(); case "spectral_region": return getSpectralRegion(); case "magnetization_linkage_id": return getMagnetizationLinkageId(); case "sweep_width": return getSweepWidth(); case "encoding_code": return getEncodingCode(); case "encoded_source_dimension_id": return getEncodedSourceDimensionId(); case "entry_id": return getEntryId(); case "spectral_peak_list_id": return getSpectralPeakListId(); case "sweep_width_units": return getSweepWidthUnits(); case "center_frequency_offset": return getCenterFrequencyOffset(); case "under_sampling_type": return getUnderSamplingType(); default: return new DelegatingColumn(column); } } /** * An integer value that specifies the dimension of a multidimensional NMR * spectrum. * @return IntColumn */ public IntColumn getId() { return delegate.getColumn("id", DelegatingIntColumn::new); } /** * The value for this tag is a standard IUPAC abbreviation for an element * (i.e., H, C, N, P, etc). * @return StrColumn */ public StrColumn getAtomType() { return delegate.getColumn("atom_type", DelegatingStrColumn::new); } /** * The mass number for the specified atom. * @return IntColumn */ public IntColumn getAtomIsotopeNumber() { return delegate.getColumn("atom_isotope_number", DelegatingIntColumn::new); } /** * A code defining the type of nuclei that would be expected to be observed * in the spectral region observed in the dimension of the spectrum. * @return StrColumn */ public StrColumn getSpectralRegion() { return delegate.getColumn("spectral_region", DelegatingStrColumn::new); } /** * The magnetization linkage ID is used to designate dimensions of a multidimensional * NMR experiment where the nuclei observed in the dimensions are directly * linked by a one bond scalar coupling. For example, the amide proton and amide * nitrogen in an 1H-15N HSQC experiment. * @return IntColumn */ public IntColumn getMagnetizationLinkageId() { return delegate.getColumn("magnetization_linkage_id", DelegatingIntColumn::new); } /** * The width of the spectral window observed in Hz. * @return FloatColumn */ public FloatColumn getSweepWidth() { return delegate.getColumn("sweep_width", DelegatingFloatColumn::new); } /** * Code describing how information from one spectral dimension has been encoded * in another dimension in for example a reduced dimensionality experiment. * @return StrColumn */ public StrColumn getEncodingCode() { return delegate.getColumn("encoding_code", DelegatingStrColumn::new); } /** * Pointer to '_pdbx_nmr_spectral_dim.id'. The spectral dimension in a reduced dimensionality experiment that is the * source of the magnetization that has been encoded. * @return IntColumn */ public IntColumn getEncodedSourceDimensionId() { return delegate.getColumn("encoded_source_dimension_id", DelegatingIntColumn::new); } /** * Pointer to '_entry.id' * @return StrColumn */ public StrColumn getEntryId() { return delegate.getColumn("entry_id", DelegatingStrColumn::new); } /** * Pointer to '_pdbx_nmr_spectral_peak_list.id' * @return IntColumn */ public IntColumn getSpectralPeakListId() { return delegate.getColumn("spectral_peak_list_id", DelegatingIntColumn::new); } /** * The units for the sweep width value (Hz or ppm) * @return StrColumn */ public StrColumn getSweepWidthUnits() { return delegate.getColumn("sweep_width_units", DelegatingStrColumn::new); } /** * The center frequency offset for the spectral dimension specified. * @return FloatColumn */ public FloatColumn getCenterFrequencyOffset() { return delegate.getColumn("center_frequency_offset", DelegatingFloatColumn::new); } /** * The type of spectral folding/aliasing that was used or occurred when the spectrum was collected. * @return StrColumn */ public StrColumn getUnderSamplingType() { return delegate.getColumn("under_sampling_type", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxNmrSpectralPeakList.java000066400000000000000000000101171476632315300331670ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Items in the pdbx_nmr_spectral_peak_list category provide information about a list of reported spectral peak characteristic values. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxNmrSpectralPeakList extends DelegatingCategory { public PdbxNmrSpectralPeakList(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "entry_id": return getEntryId(); case "id": return getId(); case "data_file_name": return getDataFileName(); case "solution_id": return getSolutionId(); case "conditions_id": return getConditionsId(); case "experiment_id": return getExperimentId(); case "number_of_spectral_dimensions": return getNumberOfSpectralDimensions(); case "details": return getDetails(); case "text_data_format": return getTextDataFormat(); case "label": return getLabel(); case "conditions_label": return getConditionsLabel(); default: return new DelegatingColumn(column); } } /** * Pointer to '_entry.id' * @return StrColumn */ public StrColumn getEntryId() { return delegate.getColumn("entry_id", DelegatingStrColumn::new); } /** * Unique identifier for a spectral peak list in an entry. * @return IntColumn */ public IntColumn getId() { return delegate.getColumn("id", DelegatingIntColumn::new); } /** * The name of the file submitted with a deposition that contains the quantitative * data for a spectral peak list. * @return StrColumn */ public StrColumn getDataFileName() { return delegate.getColumn("data_file_name", DelegatingStrColumn::new); } /** * Pointer to '_pdbx_nmr_exptl_sample.solution_id' * @return IntColumn */ public IntColumn getSolutionId() { return delegate.getColumn("solution_id", DelegatingIntColumn::new); } /** * Pointer to '_pdbx_nmr_exptl_sample_conditions.conditions_id' * @return IntColumn */ public IntColumn getConditionsId() { return delegate.getColumn("conditions_id", DelegatingIntColumn::new); } /** * Pointer to '_pdbx_nmr_exptl.experiment_id' * @return IntColumn */ public IntColumn getExperimentId() { return delegate.getColumn("experiment_id", DelegatingIntColumn::new); } /** * Number of dimension in the spectrum from which the peak list was extracted. * @return IntColumn */ public IntColumn getNumberOfSpectralDimensions() { return delegate.getColumn("number_of_spectral_dimensions", DelegatingIntColumn::new); } /** * Text describing the reported list of spectral peaks. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } /** * The data format used to represent the spectral peak data as ASCII text * in the text block that is the value to the '_Spectral_peak_list.Text_data' tag. * @return StrColumn */ public StrColumn getTextDataFormat() { return delegate.getColumn("text_data_format", DelegatingStrColumn::new); } /** * A descriptive label that uniquely identifies a list of reported spectral peaks. * @return StrColumn */ public StrColumn getLabel() { return delegate.getColumn("label", DelegatingStrColumn::new); } /** * Pointer to 'pdbx_nmr_exptl_sample_conditions.label'. * @return StrColumn */ public StrColumn getConditionsLabel() { return delegate.getColumn("conditions_label", DelegatingStrColumn::new); } }PdbxNmrSpectralPeakSoftware.java000066400000000000000000000031221476632315300337650ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mmpackage org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Items in the pdbx_nmr_spectral_peak_software category provide pointers to the software category * and methods category where descriptions of software applications and methods can be found. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxNmrSpectralPeakSoftware extends DelegatingCategory { public PdbxNmrSpectralPeakSoftware(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "software_id": return getSoftwareId(); case "entry_id": return getEntryId(); case "spectral_peak_list_id": return getSpectralPeakListId(); default: return new DelegatingColumn(column); } } /** * Pointer to '_pdbx_nmr_software.ordinal' * @return IntColumn */ public IntColumn getSoftwareId() { return delegate.getColumn("software_id", DelegatingIntColumn::new); } /** * Pointer to '_entry.id' * @return StrColumn */ public StrColumn getEntryId() { return delegate.getColumn("entry_id", DelegatingStrColumn::new); } /** * Pointer to '_pdbx_nmr_spectral_peak_list.id' * @return IntColumn */ public IntColumn getSpectralPeakListId() { return delegate.getColumn("spectral_peak_list_id", DelegatingIntColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxNmrSpectrometer.java000066400000000000000000000052151476632315300324340ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * The details about each spectrometer used to collect data for this * deposition. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxNmrSpectrometer extends DelegatingCategory { public PdbxNmrSpectrometer(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "spectrometer_id": return getSpectrometerId(); case "model": return getModel(); case "type": return getType(); case "manufacturer": return getManufacturer(); case "field_strength": return getFieldStrength(); case "details": return getDetails(); case "name": return getName(); default: return new DelegatingColumn(column); } } /** * Assign a numerical ID to each instrument. * @return StrColumn */ public StrColumn getSpectrometerId() { return delegate.getColumn("spectrometer_id", DelegatingStrColumn::new); } /** * The model of the NMR spectrometer. * @return StrColumn */ public StrColumn getModel() { return delegate.getColumn("model", DelegatingStrColumn::new); } /** * Select the instrument manufacturer(s) and the model(s) of the NMR(s) * used for this work. * @return StrColumn */ public StrColumn getType() { return delegate.getColumn("type", DelegatingStrColumn::new); } /** * The name of the manufacturer of the spectrometer. * @return StrColumn */ public StrColumn getManufacturer() { return delegate.getColumn("manufacturer", DelegatingStrColumn::new); } /** * The field strength in MHz of the spectrometer * @return FloatColumn */ public FloatColumn getFieldStrength() { return delegate.getColumn("field_strength", DelegatingFloatColumn::new); } /** * A text description of the NMR spectrometer. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } /** * A label that uniquely identifies the NMR spectrometer from other spectrometers * listed in the entry. * @return StrColumn */ public StrColumn getName() { return delegate.getColumn("name", DelegatingStrColumn::new); } }PdbxNmrSystematicChemShiftOffset.java000066400000000000000000000065741476632315300350010ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mmpackage org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Items in the pdbx_nmr_systematic_chem_shift_offset category define chemical shift offsets that systematically affect all chemical shifts in a set of assigned chemical shifts for a specific nuclei. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxNmrSystematicChemShiftOffset extends DelegatingCategory { public PdbxNmrSystematicChemShiftOffset(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "type": return getType(); case "atom_type": return getAtomType(); case "atom_isotope_number": return getAtomIsotopeNumber(); case "val": return getVal(); case "val_err": return getValErr(); case "entry_id": return getEntryId(); case "assigned_chem_shift_list_id": return getAssignedChemShiftListId(); case "ordinal": return getOrdinal(); default: return new DelegatingColumn(column); } } /** * The kind of chemical shift offset that should be applied to all chemical * shifts observed for a specific type of atom. * @return StrColumn */ public StrColumn getType() { return delegate.getColumn("type", DelegatingStrColumn::new); } /** * The kind of atom to which the chemical shift offset value applies. * @return StrColumn */ public StrColumn getAtomType() { return delegate.getColumn("atom_type", DelegatingStrColumn::new); } /** * Mass number for the atom defined by the '.Atom_type' tag with a systematic * chemical shift offset. * @return IntColumn */ public IntColumn getAtomIsotopeNumber() { return delegate.getColumn("atom_isotope_number", DelegatingIntColumn::new); } /** * Chemical shift value that has been applied to all of the reported chemical * shifts to bring their values in line with values expected to be observed for * the chemical shift referencing that was used. * @return FloatColumn */ public FloatColumn getVal() { return delegate.getColumn("val", DelegatingFloatColumn::new); } /** * Error in the reported chemical shift offset value used. * @return FloatColumn */ public FloatColumn getValErr() { return delegate.getColumn("val_err", DelegatingFloatColumn::new); } /** * Pointer to '_entry.id' * @return StrColumn */ public StrColumn getEntryId() { return delegate.getColumn("entry_id", DelegatingStrColumn::new); } /** * Pointer to '_pdbx_nmr_assigned_chem_shift_list.id' * @return IntColumn */ public IntColumn getAssignedChemShiftListId() { return delegate.getColumn("assigned_chem_shift_list_id", DelegatingIntColumn::new); } /** * An ordinal identifier uniquely identifying records in the pdbx_nmr_systematic_chem_shift_offset category. * @return IntColumn */ public IntColumn getOrdinal() { return delegate.getColumn("ordinal", DelegatingIntColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxNmrUpload.java000066400000000000000000000043571476632315300312120ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Items in the pdbx_nmr_upload category provide information about the data files uploaded by a depositor using the deposition system. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxNmrUpload extends DelegatingCategory { public PdbxNmrUpload(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "data_file_id": return getDataFileId(); case "data_file_name": return getDataFileName(); case "data_file_category": return getDataFileCategory(); case "data_file_syntax": return getDataFileSyntax(); case "entry_id": return getEntryId(); default: return new DelegatingColumn(column); } } /** * Unique code assigned to the file being uploaded by the depositor and that * contains data that will be incorporated into this entry. * @return IntColumn */ public IntColumn getDataFileId() { return delegate.getColumn("data_file_id", DelegatingIntColumn::new); } /** * The directory path and file name for the data file that is to be uploaded. * @return StrColumn */ public StrColumn getDataFileName() { return delegate.getColumn("data_file_name", DelegatingStrColumn::new); } /** * This item defines the kind of data in the file uploaded for deposition. * @return StrColumn */ public StrColumn getDataFileCategory() { return delegate.getColumn("data_file_category", DelegatingStrColumn::new); } /** * The syntax or format of the file that is uploaded. * @return StrColumn */ public StrColumn getDataFileSyntax() { return delegate.getColumn("data_file_syntax", DelegatingStrColumn::new); } /** * Pointer to '_entry.id' * @return StrColumn */ public StrColumn getEntryId() { return delegate.getColumn("entry_id", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxNonpolyScheme.java000066400000000000000000000070211476632315300320630ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * The PDBX_NONPOLY_SCHEME category provides residue level nomenclature * mapping for non-polymer entities. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxNonpolyScheme extends DelegatingCategory { public PdbxNonpolyScheme(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "asym_id": return getAsymId(); case "entity_id": return getEntityId(); case "mon_id": return getMonId(); case "pdb_strand_id": return getPdbStrandId(); case "ndb_seq_num": return getNdbSeqNum(); case "pdb_seq_num": return getPdbSeqNum(); case "auth_seq_num": return getAuthSeqNum(); case "pdb_mon_id": return getPdbMonId(); case "auth_mon_id": return getAuthMonId(); case "pdb_ins_code": return getPdbInsCode(); default: return new DelegatingColumn(column); } } /** * Pointer to _atom_site.label_asym_id. * @return StrColumn */ public StrColumn getAsymId() { return delegate.getColumn("asym_id", DelegatingStrColumn::new); } /** * Pointer to _atom_site.label_entity_id. * @return StrColumn */ public StrColumn getEntityId() { return delegate.getColumn("entity_id", DelegatingStrColumn::new); } /** * Pointer to _atom_site.label_comp_id. * @return StrColumn */ public StrColumn getMonId() { return delegate.getColumn("mon_id", DelegatingStrColumn::new); } /** * PDB strand/chain id. * @return StrColumn */ public StrColumn getPdbStrandId() { return delegate.getColumn("pdb_strand_id", DelegatingStrColumn::new); } /** * NDB/RCSB residue number. * @return StrColumn */ public StrColumn getNdbSeqNum() { return delegate.getColumn("ndb_seq_num", DelegatingStrColumn::new); } /** * PDB residue number. * @return StrColumn */ public StrColumn getPdbSeqNum() { return delegate.getColumn("pdb_seq_num", DelegatingStrColumn::new); } /** * Author provided residue numbering. This value may differ from the PDB residue * number and may not correspond to residue numbering within the coordinate records. * @return StrColumn */ public StrColumn getAuthSeqNum() { return delegate.getColumn("auth_seq_num", DelegatingStrColumn::new); } /** * PDB residue identifier. * @return StrColumn */ public StrColumn getPdbMonId() { return delegate.getColumn("pdb_mon_id", DelegatingStrColumn::new); } /** * Author provided residue identifier. This value may differ from the PDB residue * identifier and may not correspond to residue identification within the coordinate records. * @return StrColumn */ public StrColumn getAuthMonId() { return delegate.getColumn("auth_mon_id", DelegatingStrColumn::new); } /** * PDB insertion code. * @return StrColumn */ public StrColumn getPdbInsCode() { return delegate.getColumn("pdb_ins_code", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxNonstandardList.java000066400000000000000000000062111476632315300324070ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * The information in this category is exclusively used to store * the HET records of a PDB file. This record will be generated * by the PROGRAM. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxNonstandardList extends DelegatingCategory { public PdbxNonstandardList(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "auth_asym_id": return getAuthAsymId(); case "auth_seq_id": return getAuthSeqId(); case "label_asym_id": return getLabelAsymId(); case "label_seq_num": return getLabelSeqNum(); case "label_seq_id": return getLabelSeqId(); case "ins_code": return getInsCode(); case "number_atoms_nh": return getNumberAtomsNh(); default: return new DelegatingColumn(column); } } /** * The value of _pdbx_nonstandard_list.id must uniquely identify each item in * the PDBX_NONSTANDARD_LIST list. * * For protein polymer entities, this is the three-letter code for * amino acids. * * For nucleic acid polymer entities, this is the one-letter code * for the bases. * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * Chain id of the nonstandard group used by the author. * @return StrColumn */ public StrColumn getAuthAsymId() { return delegate.getColumn("auth_asym_id", DelegatingStrColumn::new); } /** * Residue number of the nonstandard group used by the * author. * @return StrColumn */ public StrColumn getAuthSeqId() { return delegate.getColumn("auth_seq_id", DelegatingStrColumn::new); } /** * Chain ID of het group. * @return StrColumn */ public StrColumn getLabelAsymId() { return delegate.getColumn("label_asym_id", DelegatingStrColumn::new); } /** * Residue number of het group. * @return StrColumn */ public StrColumn getLabelSeqNum() { return delegate.getColumn("label_seq_num", DelegatingStrColumn::new); } /** * Residue id of het group. * @return IntColumn */ public IntColumn getLabelSeqId() { return delegate.getColumn("label_seq_id", DelegatingIntColumn::new); } /** * Insertion code of het group. * @return StrColumn */ public StrColumn getInsCode() { return delegate.getColumn("ins_code", DelegatingStrColumn::new); } /** * The number of non-hydrogen atoms in the het group. * @return IntColumn */ public IntColumn getNumberAtomsNh() { return delegate.getColumn("number_atoms_nh", DelegatingIntColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxPdbCompnd.java000066400000000000000000000020141476632315300311430ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * This is a place holder for the PDB COMPND. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxPdbCompnd extends DelegatingCategory { public PdbxPdbCompnd(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "text": return getText(); default: return new DelegatingColumn(column); } } /** * NDB ID. * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * PDB COMPND record. * @return StrColumn */ public StrColumn getText() { return delegate.getColumn("text", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxPdbSource.java000066400000000000000000000020141476632315300311630ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * This is a place holder for the PDB SOURCE. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxPdbSource extends DelegatingCategory { public PdbxPdbSource(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "text": return getText(); default: return new DelegatingColumn(column); } } /** * NDB ID. * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * PDB SOURCE record. * @return StrColumn */ public StrColumn getText() { return delegate.getColumn("text", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxPhasingDm.java000066400000000000000000000104411476632315300311520ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_PHASING_DM category record details about * density modification */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxPhasingDm extends DelegatingCategory { public PdbxPhasingDm(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "entry_id": return getEntryId(); case "method": return getMethod(); case "mask_type": return getMaskType(); case "fom_acentric": return getFomAcentric(); case "fom_centric": return getFomCentric(); case "fom": return getFom(); case "reflns_acentric": return getReflnsAcentric(); case "reflns_centric": return getReflnsCentric(); case "reflns": return getReflns(); case "delta_phi_initial": return getDeltaPhiInitial(); case "delta_phi_final": return getDeltaPhiFinal(); default: return new DelegatingColumn(column); } } /** * The value of _pdbx_phasing_dm.entry_id identifies the data block. * @return StrColumn */ public StrColumn getEntryId() { return delegate.getColumn("entry_id", DelegatingStrColumn::new); } /** * The value of _pdbx_phasing_dm.method identifies the method used for * density modification * @return StrColumn */ public StrColumn getMethod() { return delegate.getColumn("method", DelegatingStrColumn::new); } /** * The value of _pdbx_phasing_dm.mask_type identifies the type of mask used for * density modification * @return StrColumn */ public StrColumn getMaskType() { return delegate.getColumn("mask_type", DelegatingStrColumn::new); } /** * The value of _pdbx_phasing_dm.fom_acentric identifies the figure of merit * for acentric data * @return FloatColumn */ public FloatColumn getFomAcentric() { return delegate.getColumn("fom_acentric", DelegatingFloatColumn::new); } /** * The value of _pdbx_phasing_dm.fom_centric identifies the figure of merit * for acentric data * @return FloatColumn */ public FloatColumn getFomCentric() { return delegate.getColumn("fom_centric", DelegatingFloatColumn::new); } /** * The value of _pdbx_phasing_dm.fom identifies the figure of merit * for all the data * @return FloatColumn */ public FloatColumn getFom() { return delegate.getColumn("fom", DelegatingFloatColumn::new); } /** * The value of _pdbx_phasing_dm.reflns_acentric identifies the number * of acentric reflections. * @return IntColumn */ public IntColumn getReflnsAcentric() { return delegate.getColumn("reflns_acentric", DelegatingIntColumn::new); } /** * The value of _pdbx_phasing_dm.reflns_centric identifies the number * of centric reflections. * @return IntColumn */ public IntColumn getReflnsCentric() { return delegate.getColumn("reflns_centric", DelegatingIntColumn::new); } /** * The value of _pdbx_phasing_dm.reflns identifies the number * of centric and acentric reflections. * @return IntColumn */ public IntColumn getReflns() { return delegate.getColumn("reflns", DelegatingIntColumn::new); } /** * The value of _pdbx_phasing_dm.delta_phi_initial identifies phase difference * before density modification * @return FloatColumn */ public FloatColumn getDeltaPhiInitial() { return delegate.getColumn("delta_phi_initial", DelegatingFloatColumn::new); } /** * The value of _pdbx_phasing_dm.delta_phi_final identifies phase difference * after density modification * @return FloatColumn */ public FloatColumn getDeltaPhiFinal() { return delegate.getColumn("delta_phi_final", DelegatingFloatColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxPhasingDmShell.java000066400000000000000000000103511476632315300321420ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_PHASING_DM_SHELL category record details about * density modification in resolution shell. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxPhasingDmShell extends DelegatingCategory { public PdbxPhasingDmShell(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "d_res_high": return getDResHigh(); case "d_res_low": return getDResLow(); case "fom_acentric": return getFomAcentric(); case "fom_centric": return getFomCentric(); case "fom": return getFom(); case "reflns_acentric": return getReflnsAcentric(); case "reflns_centric": return getReflnsCentric(); case "reflns": return getReflns(); case "delta_phi_initial": return getDeltaPhiInitial(); case "delta_phi_final": return getDeltaPhiFinal(); default: return new DelegatingColumn(column); } } /** * The value of _pdbx_phasing_dm_shell.d_res_high identifies high resolution * @return FloatColumn */ public FloatColumn getDResHigh() { return delegate.getColumn("d_res_high", DelegatingFloatColumn::new); } /** * The value of _pdbx_phasing_dm_shell.d_res_low identifies low resolution * @return FloatColumn */ public FloatColumn getDResLow() { return delegate.getColumn("d_res_low", DelegatingFloatColumn::new); } /** * The value of _pdbx_phasing_dm_shell.fom_acentric identifies the figure of merit * for acentric data with resolution shells * @return FloatColumn */ public FloatColumn getFomAcentric() { return delegate.getColumn("fom_acentric", DelegatingFloatColumn::new); } /** * The value of _pdbx_phasing_dm_shell.fom_centric identifies the figure of merit * for centric data with resolution shells. * @return FloatColumn */ public FloatColumn getFomCentric() { return delegate.getColumn("fom_centric", DelegatingFloatColumn::new); } /** * The value of _pdbx_phasing_dm_shell.fom identifies the figure of merit * for all the data with resolution shells. * @return FloatColumn */ public FloatColumn getFom() { return delegate.getColumn("fom", DelegatingFloatColumn::new); } /** * The value of _pdbx_phasing_dm_shell.reflns_acentric identifies the number * of acentric reflections with resolution shells. * @return IntColumn */ public IntColumn getReflnsAcentric() { return delegate.getColumn("reflns_acentric", DelegatingIntColumn::new); } /** * The value of _pdbx_phasing_dm_shell.reflns_centric identifies the number * of centric reflections with resolution shells. * @return IntColumn */ public IntColumn getReflnsCentric() { return delegate.getColumn("reflns_centric", DelegatingIntColumn::new); } /** * The value of _pdbx_phasing_dm_shell.reflns identifies the number * of centric and acentric reflections with resolution shells. * @return IntColumn */ public IntColumn getReflns() { return delegate.getColumn("reflns", DelegatingIntColumn::new); } /** * The value of _pdbx_phasing_dm_shell.delta_phi_initial identifies phase difference * before density modification with resolution shells. * @return FloatColumn */ public FloatColumn getDeltaPhiInitial() { return delegate.getColumn("delta_phi_initial", DelegatingFloatColumn::new); } /** * The value of _pdbx_phasing_dm_shell.delta_phi_final identifies phase difference * after density modification with resolution shells. * @return FloatColumn */ public FloatColumn getDeltaPhiFinal() { return delegate.getColumn("delta_phi_final", DelegatingFloatColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxPhasingMADSet.java000066400000000000000000000203461476632315300316740ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Record details about each phasing set: (Note: the phasing * set is different from data set. for example: if there are * three data sets, the inflection point (IP), the peak (PK) * and the high remote (HR), the combination of the phasing * set will be IP_iso, PK_iso (the isomorphous repleacement * with HR as 'native'), IP_ano, PK_ano and HR_ano (the * anomalous difference with itself). Therefore, there are * five set used for phasing. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxPhasingMADSet extends DelegatingCategory { public PdbxPhasingMADSet(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "d_res_low": return getDResLow(); case "d_res_high": return getDResHigh(); case "number_of_sites": return getNumberOfSites(); case "reflns_acentric": return getReflnsAcentric(); case "reflns_centric": return getReflnsCentric(); case "reflns": return getReflns(); case "fom_acentric": return getFomAcentric(); case "fom_centric": return getFomCentric(); case "fom": return getFom(); case "R_cullis_centric": return getRCullisCentric(); case "R_cullis_acentric": return getRCullisAcentric(); case "R_cullis": return getRCullis(); case "R_kraut_centric": return getRKrautCentric(); case "R_kraut_acentric": return getRKrautAcentric(); case "R_kraut": return getRKraut(); case "loc_centric": return getLocCentric(); case "loc_acentric": return getLocAcentric(); case "loc": return getLoc(); case "power_centric": return getPowerCentric(); case "power_acentric": return getPowerAcentric(); case "power": return getPower(); default: return new DelegatingColumn(column); } } /** * _pdbx_phasing_MAD_set.id records phase set name * for MAD phasing. * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * _pdbx_phasing_MAD_set.d_res_low records the lowerest * resolution for phasing set. * @return FloatColumn */ public FloatColumn getDResLow() { return delegate.getColumn("d_res_low", DelegatingFloatColumn::new); } /** * _pdbx_phasing_MAD_set.d_res_high records the highest resolution * for the phasing set. * @return FloatColumn */ public FloatColumn getDResHigh() { return delegate.getColumn("d_res_high", DelegatingFloatColumn::new); } /** * _pdbx_phasing_MAD_set.number_of_sites records the number of site * refined for the phasing set. * @return IntColumn */ public IntColumn getNumberOfSites() { return delegate.getColumn("number_of_sites", DelegatingIntColumn::new); } /** * _pdbx_phasing_MAD_set.reflns_acentric records the number of * acentric reflections for MAD phasing. * @return IntColumn */ public IntColumn getReflnsAcentric() { return delegate.getColumn("reflns_acentric", DelegatingIntColumn::new); } /** * _pdbx_phasing_MAD_set.reflns_centric records the number of * centric reflections for MAD phasing. * @return IntColumn */ public IntColumn getReflnsCentric() { return delegate.getColumn("reflns_centric", DelegatingIntColumn::new); } /** * _pdbx_phasing_MAD_set.reflns records the number of * reflections used for MAD phasing. * @return IntColumn */ public IntColumn getReflns() { return delegate.getColumn("reflns", DelegatingIntColumn::new); } /** * _pdbx_phasing_MAD_set.fom_acentric records the figure of merit * using acentric data for MAD phasing. * @return FloatColumn */ public FloatColumn getFomAcentric() { return delegate.getColumn("fom_acentric", DelegatingFloatColumn::new); } /** * _pdbx_phasing_MAD_set.fom_centric records the figure of merit * using centric data for MAD phasing. * @return FloatColumn */ public FloatColumn getFomCentric() { return delegate.getColumn("fom_centric", DelegatingFloatColumn::new); } /** * _pdbx_phasing_MAD_set.fom records the figure of merit * for MAD phasing. * @return FloatColumn */ public FloatColumn getFom() { return delegate.getColumn("fom", DelegatingFloatColumn::new); } /** * _pdbx_phasing_MAD_set.R_cullis_centric records R_cullis * using centric data for MAD phasing. * @return FloatColumn */ public FloatColumn getRCullisCentric() { return delegate.getColumn("R_cullis_centric", DelegatingFloatColumn::new); } /** * _pdbx_phasing_MAD_set.R_cullis_acentric records R_cullis * using acentric data for MAD phasing. * @return FloatColumn */ public FloatColumn getRCullisAcentric() { return delegate.getColumn("R_cullis_acentric", DelegatingFloatColumn::new); } /** * _pdbx_phasing_MAD_set.R_cullis records R_cullis * for MAD phasing. * @return FloatColumn */ public FloatColumn getRCullis() { return delegate.getColumn("R_cullis", DelegatingFloatColumn::new); } /** * _pdbx_phasing_MAD_set.R_kraut_centric records r_kraut * using centric data for MAD phasing. * @return FloatColumn */ public FloatColumn getRKrautCentric() { return delegate.getColumn("R_kraut_centric", DelegatingFloatColumn::new); } /** * _pdbx_phasing_MAD_set.r_kraut_acentric records r_kraut * using acentric data for MAD phasing. * @return FloatColumn */ public FloatColumn getRKrautAcentric() { return delegate.getColumn("R_kraut_acentric", DelegatingFloatColumn::new); } /** * _pdbx_phasing_MAD_set.R_kraut records R_kraut * for MAD phasing. * @return FloatColumn */ public FloatColumn getRKraut() { return delegate.getColumn("R_kraut", DelegatingFloatColumn::new); } /** * _pdbx_phasing_MAD_set.loc_centric records lack of closure * using centric data for MAD phasing. * @return FloatColumn */ public FloatColumn getLocCentric() { return delegate.getColumn("loc_centric", DelegatingFloatColumn::new); } /** * _pdbx_phasing_MAD_set.loc_acentric records lack of closure * using acentric data for MAD phasing. * @return FloatColumn */ public FloatColumn getLocAcentric() { return delegate.getColumn("loc_acentric", DelegatingFloatColumn::new); } /** * _pdbx_phasing_MAD_set.loc records lack of closure * for MAD phasing. * @return FloatColumn */ public FloatColumn getLoc() { return delegate.getColumn("loc", DelegatingFloatColumn::new); } /** * _pdbx_phasing_MAD_set.power_centric records phasing powe * using centric data for MAD phasing. * @return FloatColumn */ public FloatColumn getPowerCentric() { return delegate.getColumn("power_centric", DelegatingFloatColumn::new); } /** * _pdbx_phasing_MAD_set.power_acentric records phasing powe * using acentric data for MAD phasing. * @return FloatColumn */ public FloatColumn getPowerAcentric() { return delegate.getColumn("power_acentric", DelegatingFloatColumn::new); } /** * _pdbx_phasing_MAD_set.power records phasing power * for MAD phasing. * @return FloatColumn */ public FloatColumn getPower() { return delegate.getColumn("power", DelegatingFloatColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxPhasingMADSetShell.java000066400000000000000000000172241476632315300326650ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * The same as category pdbx_phasing_MAD_set, but * broken into shells. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxPhasingMADSetShell extends DelegatingCategory { public PdbxPhasingMADSetShell(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "d_res_low": return getDResLow(); case "d_res_high": return getDResHigh(); case "reflns_acentric": return getReflnsAcentric(); case "reflns_centric": return getReflnsCentric(); case "reflns": return getReflns(); case "fom_acentric": return getFomAcentric(); case "fom_centric": return getFomCentric(); case "fom": return getFom(); case "R_cullis_centric": return getRCullisCentric(); case "R_cullis_acentric": return getRCullisAcentric(); case "R_cullis": return getRCullis(); case "R_kraut_centric": return getRKrautCentric(); case "R_kraut_acentric": return getRKrautAcentric(); case "R_kraut": return getRKraut(); case "loc_centric": return getLocCentric(); case "loc_acentric": return getLocAcentric(); case "loc": return getLoc(); case "power_centric": return getPowerCentric(); case "power_acentric": return getPowerAcentric(); case "power": return getPower(); default: return new DelegatingColumn(column); } } /** * _pdbx_phasing_MAD_set_shell.id records phase set name * for MAD phasing. * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * _pdbx_phasing_MAD_set_shell.d_res_low records the lowerest * resolution for phasing set. * @return FloatColumn */ public FloatColumn getDResLow() { return delegate.getColumn("d_res_low", DelegatingFloatColumn::new); } /** * _pdbx_phasing_MAD_set_shell.d_res_high records the highest resolution * for the phasing set. * @return FloatColumn */ public FloatColumn getDResHigh() { return delegate.getColumn("d_res_high", DelegatingFloatColumn::new); } /** * _pdbx_phasing_MAD_set_shell.reflns_acentric records the number of * acentric reflections for MAD phasing. * @return IntColumn */ public IntColumn getReflnsAcentric() { return delegate.getColumn("reflns_acentric", DelegatingIntColumn::new); } /** * _pdbx_phasing_MAD_set_shell.reflns_centric records the number of * centric reflections for MAD phasing. * @return IntColumn */ public IntColumn getReflnsCentric() { return delegate.getColumn("reflns_centric", DelegatingIntColumn::new); } /** * _pdbx_phasing_MAD_set_shell.reflns records the number of * reflections used for MAD phasing. * @return IntColumn */ public IntColumn getReflns() { return delegate.getColumn("reflns", DelegatingIntColumn::new); } /** * _pdbx_phasing_MAD_set_shell.fom_acentric records the figure of merit * using acentric data for MAD phasing. * @return FloatColumn */ public FloatColumn getFomAcentric() { return delegate.getColumn("fom_acentric", DelegatingFloatColumn::new); } /** * _pdbx_phasing_MAD_set_shell.fom_centric records the figure of merit * using centric data for MAD phasing. * @return FloatColumn */ public FloatColumn getFomCentric() { return delegate.getColumn("fom_centric", DelegatingFloatColumn::new); } /** * _pdbx_phasing_MAD_set_shell.fom records the figure of merit * for MAD phasing. * @return FloatColumn */ public FloatColumn getFom() { return delegate.getColumn("fom", DelegatingFloatColumn::new); } /** * _pdbx_phasing_MAD_set_shell.R_cullis_centric records R_cullis * using centric data for MAD phasing. * @return FloatColumn */ public FloatColumn getRCullisCentric() { return delegate.getColumn("R_cullis_centric", DelegatingFloatColumn::new); } /** * _pdbx_phasing_MAD_set_shell.R_cullis_acentric records R_cullis * using acentric data for MAD phasing. * @return FloatColumn */ public FloatColumn getRCullisAcentric() { return delegate.getColumn("R_cullis_acentric", DelegatingFloatColumn::new); } /** * _pdbx_phasing_MAD_set_shell.R_cullis records R_cullis * for MAD phasing. * @return FloatColumn */ public FloatColumn getRCullis() { return delegate.getColumn("R_cullis", DelegatingFloatColumn::new); } /** * _pdbx_phasing_MAD_set_shell.R_kraut_centric records R_kraut * using centric data for MAD phasing. * @return FloatColumn */ public FloatColumn getRKrautCentric() { return delegate.getColumn("R_kraut_centric", DelegatingFloatColumn::new); } /** * _pdbx_phasing_MAD_set_shell.R_kraut_acentric records R_kraut * using acentric data for MAD phasing. * @return FloatColumn */ public FloatColumn getRKrautAcentric() { return delegate.getColumn("R_kraut_acentric", DelegatingFloatColumn::new); } /** * _pdbx_phasing_MAD_set_shell.R_kraut records R_kraut * for MAD phasing. * @return FloatColumn */ public FloatColumn getRKraut() { return delegate.getColumn("R_kraut", DelegatingFloatColumn::new); } /** * _pdbx_phasing_MAD_set_shell.loc_centric records lack of closure * using centric data for MAD phasing. * @return FloatColumn */ public FloatColumn getLocCentric() { return delegate.getColumn("loc_centric", DelegatingFloatColumn::new); } /** * _pdbx_phasing_MAD_set_shell.loc_acentric records lack of closure * using acentric data for MAD phasing. * @return FloatColumn */ public FloatColumn getLocAcentric() { return delegate.getColumn("loc_acentric", DelegatingFloatColumn::new); } /** * _pdbx_phasing_MAD_set_shell.loc records lack of closure * for MAD phasing. * @return FloatColumn */ public FloatColumn getLoc() { return delegate.getColumn("loc", DelegatingFloatColumn::new); } /** * _pdbx_phasing_MAD_set_shell.power_centric records phasing power * using centric data for MAD phasing. * @return FloatColumn */ public FloatColumn getPowerCentric() { return delegate.getColumn("power_centric", DelegatingFloatColumn::new); } /** * _pdbx_phasing_MAD_set_shell.power_acentric records phasing power * using acentric data for MAD phasing. * @return FloatColumn */ public FloatColumn getPowerAcentric() { return delegate.getColumn("power_acentric", DelegatingFloatColumn::new); } /** * _pdbx_phasing_MAD_set_shell.power records phasing power * for MAD phasing. * @return FloatColumn */ public FloatColumn getPower() { return delegate.getColumn("power", DelegatingFloatColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxPhasingMADSetSite.java000066400000000000000000000173551476632315300325270ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * record the details (coordinates etc.) of anomalous scatters. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxPhasingMADSetSite extends DelegatingCategory { public PdbxPhasingMADSetSite(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "atom_type_symbol": return getAtomTypeSymbol(); case "Cartn_x": return getCartnX(); case "Cartn_y": return getCartnY(); case "Cartn_z": return getCartnZ(); case "Cartn_x_esd": return getCartnXEsd(); case "Cartn_y_esd": return getCartnYEsd(); case "Cartn_z_esd": return getCartnZEsd(); case "fract_x": return getFractX(); case "fract_y": return getFractY(); case "fract_z": return getFractZ(); case "fract_x_esd": return getFractXEsd(); case "fract_y_esd": return getFractYEsd(); case "fract_z_esd": return getFractZEsd(); case "b_iso": return getBIso(); case "b_iso_esd": return getBIsoEsd(); case "occupancy": return getOccupancy(); case "occupancy_esd": return getOccupancyEsd(); case "set_id": return getSetId(); case "occupancy_iso": return getOccupancyIso(); default: return new DelegatingColumn(column); } } /** * _pdbx_phasing_MAD_set_site.id records the number of site * obtained from MAD phasing. * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * _pdbx_phasing_MAD_set_site.atom_type_symbol records the name of site * obtained from MAD phasing. * @return StrColumn */ public StrColumn getAtomTypeSymbol() { return delegate.getColumn("atom_type_symbol", DelegatingStrColumn::new); } /** * _pdbx_phasing_MAD_set_site.Cartn_x records the X Cartesian * coordinate of site obtained from MAD phasing. * @return FloatColumn */ public FloatColumn getCartnX() { return delegate.getColumn("Cartn_x", DelegatingFloatColumn::new); } /** * _pdbx_phasing_MAD_set_site.Cartn_y records the Y Cartesian * coordinate of site obtained from MAD phasing. * @return FloatColumn */ public FloatColumn getCartnY() { return delegate.getColumn("Cartn_y", DelegatingFloatColumn::new); } /** * _pdbx_phasing_MAD_set_site.Cartn_z records the Z Cartesian * coordinate of site obtained from MAD phasing. * @return FloatColumn */ public FloatColumn getCartnZ() { return delegate.getColumn("Cartn_z", DelegatingFloatColumn::new); } /** * _pdbx_phasing_MAD_set_site.Cartn_x_esd records the estimated * standard deviation X Cartesian * coordinate of site obtained from MAD phasing. * @return FloatColumn */ public FloatColumn getCartnXEsd() { return delegate.getColumn("Cartn_x_esd", DelegatingFloatColumn::new); } /** * _pdbx_phasing_MAD_set_site.Cartn_y_esd records the estimated * standard deviation Y Cartesian * coordinate of site obtained from MAD phasing. * @return FloatColumn */ public FloatColumn getCartnYEsd() { return delegate.getColumn("Cartn_y_esd", DelegatingFloatColumn::new); } /** * _pdbx_phasing_MAD_set_site.Cartn_z_esd records the estimated * standard deviation Z Cartesian * coordinate of site obtained from MAD phasing. * @return FloatColumn */ public FloatColumn getCartnZEsd() { return delegate.getColumn("Cartn_z_esd", DelegatingFloatColumn::new); } /** * _pdbx_phasing_MAD_set_site.fract_x records the X fractional * coordinate of site obtained from MAD phasing. * @return FloatColumn */ public FloatColumn getFractX() { return delegate.getColumn("fract_x", DelegatingFloatColumn::new); } /** * _pdbx_phasing_MAD_set_site.fract_y records the Y fractional * coordinate of site obtained from MAD phasing. * @return FloatColumn */ public FloatColumn getFractY() { return delegate.getColumn("fract_y", DelegatingFloatColumn::new); } /** * _pdbx_phasing_MAD_set_site.fract_z records the Z fractional * coordinate of site obtained from MAD phasing. * @return FloatColumn */ public FloatColumn getFractZ() { return delegate.getColumn("fract_z", DelegatingFloatColumn::new); } /** * _pdbx_phasing_MAD_set_site.fract_x_esd records the estimated * standard deviation X fractional * coordinate of site obtained from MAD phasing. * @return FloatColumn */ public FloatColumn getFractXEsd() { return delegate.getColumn("fract_x_esd", DelegatingFloatColumn::new); } /** * _pdbx_phasing_MAD_set_site.fract_y_esd records the estimated * standard deviation Y fractional * coordinate of site obtained from MAD phasing. * @return FloatColumn */ public FloatColumn getFractYEsd() { return delegate.getColumn("fract_y_esd", DelegatingFloatColumn::new); } /** * _pdbx_phasing_MAD_set_site.fract_z_esd records the estimated * standard deviation Z fractional * coordinate of site obtained from MAD phasing. * @return FloatColumn */ public FloatColumn getFractZEsd() { return delegate.getColumn("fract_z_esd", DelegatingFloatColumn::new); } /** * _pdbx_phasing_MAD_set_site.b_iso records isotropic * temperature factor parameterthe for the site * obtained from MAD phasing. * @return FloatColumn */ public FloatColumn getBIso() { return delegate.getColumn("b_iso", DelegatingFloatColumn::new); } /** * _pdbx_phasing_MAD_set_site.b_iso_esd records estimated * standard deviation of isotropic * temperature factor parameterthe for the site * obtained from MAD phasing. * @return FloatColumn */ public FloatColumn getBIsoEsd() { return delegate.getColumn("b_iso_esd", DelegatingFloatColumn::new); } /** * _pdbx_phasing_MAD_set_site.occupancy records the fraction * of the atom type presented at this site. * @return FloatColumn */ public FloatColumn getOccupancy() { return delegate.getColumn("occupancy", DelegatingFloatColumn::new); } /** * _pdbx_phasing_MAD_set_site.occupancy_esd records estimated * standard deviation of the fraction * of the atom type presented at this site. * @return FloatColumn */ public FloatColumn getOccupancyEsd() { return delegate.getColumn("occupancy_esd", DelegatingFloatColumn::new); } /** * record the phasing set. * @return StrColumn */ public StrColumn getSetId() { return delegate.getColumn("set_id", DelegatingStrColumn::new); } /** * The relative real isotropic occupancy of the atom type * present at this heavy-atom site in a given atom site. * @return FloatColumn */ public FloatColumn getOccupancyIso() { return delegate.getColumn("occupancy_iso", DelegatingFloatColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxPhasingMADShell.java000066400000000000000000000167251476632315300322160ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_PHASING_MAD_SHELL category record details about * the phasing of the structure, when methods involving multiple * anomalous dispersion techniques are involved (note: the * values are overall, but broken down into shells of resolution) */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxPhasingMADShell extends DelegatingCategory { public PdbxPhasingMADShell(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "d_res_low": return getDResLow(); case "d_res_high": return getDResHigh(); case "reflns_acentric": return getReflnsAcentric(); case "reflns_centric": return getReflnsCentric(); case "reflns": return getReflns(); case "fom_acentric": return getFomAcentric(); case "fom_centric": return getFomCentric(); case "fom": return getFom(); case "R_cullis_centric": return getRCullisCentric(); case "R_cullis_acentric": return getRCullisAcentric(); case "R_cullis": return getRCullis(); case "R_kraut_centric": return getRKrautCentric(); case "R_kraut_acentric": return getRKrautAcentric(); case "R_kraut": return getRKraut(); case "loc_centric": return getLocCentric(); case "loc_acentric": return getLocAcentric(); case "loc": return getLoc(); case "power_centric": return getPowerCentric(); case "power_acentric": return getPowerAcentric(); case "power": return getPower(); default: return new DelegatingColumn(column); } } /** * _pdbx_phasing_MAD_shell.d_res_low records the lower resolution * for the shell. * @return FloatColumn */ public FloatColumn getDResLow() { return delegate.getColumn("d_res_low", DelegatingFloatColumn::new); } /** * _pdbx_phasing_MAD_shell.d_res_high records the higher resolution * for the shell. * @return FloatColumn */ public FloatColumn getDResHigh() { return delegate.getColumn("d_res_high", DelegatingFloatColumn::new); } /** * _pdbx_phasing_MAD_shell.reflns_acentric records the number of * acentric reflections for MAD phasing. * @return FloatColumn */ public FloatColumn getReflnsAcentric() { return delegate.getColumn("reflns_acentric", DelegatingFloatColumn::new); } /** * _pdbx_phasing_MAD_shell.reflns_centric records the number of * centric reflections for MAD phasing. * @return IntColumn */ public IntColumn getReflnsCentric() { return delegate.getColumn("reflns_centric", DelegatingIntColumn::new); } /** * _pdbx_phasing_MAD_shell.reflns records the number of * reflections used for MAD phasing. * @return IntColumn */ public IntColumn getReflns() { return delegate.getColumn("reflns", DelegatingIntColumn::new); } /** * _pdbx_phasing_MAD_shell.fom_acentric records the figure of merit * using acentric data for MAD phasing. * @return FloatColumn */ public FloatColumn getFomAcentric() { return delegate.getColumn("fom_acentric", DelegatingFloatColumn::new); } /** * _pdbx_phasing_MAD_shell.fom_centric records the figure of merit * using centric data for MAD phasing. * @return FloatColumn */ public FloatColumn getFomCentric() { return delegate.getColumn("fom_centric", DelegatingFloatColumn::new); } /** * _pdbx_phasing_MAD_shell.fom records the figure of merit * for MAD phasing. * @return FloatColumn */ public FloatColumn getFom() { return delegate.getColumn("fom", DelegatingFloatColumn::new); } /** * _pdbx_phasing_MAD_shell.R_cullis_centric records R_cullis * using centric data for MAD phasing. * @return FloatColumn */ public FloatColumn getRCullisCentric() { return delegate.getColumn("R_cullis_centric", DelegatingFloatColumn::new); } /** * _pdbx_phasing_MAD_shell.R_cullis_acentric records R_cullis * using acentric data for MAD phasing. * @return FloatColumn */ public FloatColumn getRCullisAcentric() { return delegate.getColumn("R_cullis_acentric", DelegatingFloatColumn::new); } /** * _pdbx_phasing_MAD_shell.R_cullis records R_cullis * for MAD phasing. * @return FloatColumn */ public FloatColumn getRCullis() { return delegate.getColumn("R_cullis", DelegatingFloatColumn::new); } /** * _pdbx_phasing_MAD_shell.R_kraut_centric records R_kraut * using centric data for MAD phasing. * @return FloatColumn */ public FloatColumn getRKrautCentric() { return delegate.getColumn("R_kraut_centric", DelegatingFloatColumn::new); } /** * _pdbx_phasing_MAD_shell.r_kraut_acentric records R_kraut * using acentric data for MAD phasing. * @return FloatColumn */ public FloatColumn getRKrautAcentric() { return delegate.getColumn("R_kraut_acentric", DelegatingFloatColumn::new); } /** * _pdbx_phasing_MAD_shell.R_kraut records R_kraut * for MAD phasing. * @return FloatColumn */ public FloatColumn getRKraut() { return delegate.getColumn("R_kraut", DelegatingFloatColumn::new); } /** * _pdbx_phasing_MAD_shell.loc_centric records lack of closure * using centric data for MAD phasing. * @return FloatColumn */ public FloatColumn getLocCentric() { return delegate.getColumn("loc_centric", DelegatingFloatColumn::new); } /** * _pdbx_phasing_MAD_shell.loc_acentric records lack of closure * using acentric data for MAD phasing. * @return FloatColumn */ public FloatColumn getLocAcentric() { return delegate.getColumn("loc_acentric", DelegatingFloatColumn::new); } /** * _pdbx_phasing_MAD_shell.loc records lack of closure * for MAD phasing. * @return FloatColumn */ public FloatColumn getLoc() { return delegate.getColumn("loc", DelegatingFloatColumn::new); } /** * _pdbx_phasing_MAD_shell.power_centric records phasing powe * using centric data for MAD phasing. * @return FloatColumn */ public FloatColumn getPowerCentric() { return delegate.getColumn("power_centric", DelegatingFloatColumn::new); } /** * _pdbx_phasing_MAD_shell.power_acentric records phasing powe * using acentric data for MAD phasing. * @return FloatColumn */ public FloatColumn getPowerAcentric() { return delegate.getColumn("power_acentric", DelegatingFloatColumn::new); } /** * _pdbx_phasing_MAD_shell.loc records phasing power * for MAD phasing. * @return FloatColumn */ public FloatColumn getPower() { return delegate.getColumn("power", DelegatingFloatColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxPhasingMR.java000066400000000000000000000300371476632315300311330ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_PHASING_MR category record details about * molecular replacement. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxPhasingMR extends DelegatingCategory { public PdbxPhasingMR(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "entry_id": return getEntryId(); case "method_rotation": return getMethodRotation(); case "d_res_high_rotation": return getDResHighRotation(); case "d_res_low_rotation": return getDResLowRotation(); case "sigma_F_rotation": return getSigmaFRotation(); case "sigma_I_rotation": return getSigmaIRotation(); case "reflns_percent_rotation": return getReflnsPercentRotation(); case "method_translation": return getMethodTranslation(); case "d_res_high_translation": return getDResHighTranslation(); case "d_res_low_translation": return getDResLowTranslation(); case "sigma_F_translation": return getSigmaFTranslation(); case "sigma_I_translation": return getSigmaITranslation(); case "reflns_percent_translation": return getReflnsPercentTranslation(); case "correlation_coeff_Io_to_Ic": return getCorrelationCoeffIoToIc(); case "correlation_coeff_Fo_to_Fc": return getCorrelationCoeffFoToFc(); case "R_factor": return getRFactor(); case "R_rigid_body": return getRRigidBody(); case "packing": return getPacking(); case "model_details": return getModelDetails(); case "native_set_id": return getNativeSetId(); case "d_res_high_fit": return getDResHighFit(); case "d_res_low_fit": return getDResLowFit(); case "zscore_rotation": return getZscoreRotation(); case "LL_gain_rotation": return getLLGainRotation(); case "zscore_translation": return getZscoreTranslation(); case "LL_gain_translation": return getLLGainTranslation(); default: return new DelegatingColumn(column); } } /** * The value of _pdbx_phasing_MR.entry_id identifies the data block. * @return StrColumn */ public StrColumn getEntryId() { return delegate.getColumn("entry_id", DelegatingStrColumn::new); } /** * The value of _pdbx_phasing_MR.method_rotation identifies the method * used for rotation search. For example, the rotation method may be * realspace, fastdirect, or direct. * . * @return StrColumn */ public StrColumn getMethodRotation() { return delegate.getColumn("method_rotation", DelegatingStrColumn::new); } /** * The value of _pdbx_phasing_MR.d_res_high_rotation identifies * the highest resolution used for rotation search. * @return FloatColumn */ public FloatColumn getDResHighRotation() { return delegate.getColumn("d_res_high_rotation", DelegatingFloatColumn::new); } /** * The value of _pdbx_phasing_MR.d_res_low_rotation identifies * the lowest resolution used for rotation search. * @return FloatColumn */ public FloatColumn getDResLowRotation() { return delegate.getColumn("d_res_low_rotation", DelegatingFloatColumn::new); } /** * The value of _pdbx_phasing_MR.sigma_F_rotation identifies the * sigma cut off of structure factor used for rotation search. * @return FloatColumn */ public FloatColumn getSigmaFRotation() { return delegate.getColumn("sigma_F_rotation", DelegatingFloatColumn::new); } /** * The value of _pdbx_phasing_MR.sigma_I_rotation identifies the * sigma cut off of intensity used for rotation search. * @return FloatColumn */ public FloatColumn getSigmaIRotation() { return delegate.getColumn("sigma_I_rotation", DelegatingFloatColumn::new); } /** * The value of _pdbx_phasing_MR.reflns_percent_rotation identifies the * completness of data used for rotation search. * @return FloatColumn */ public FloatColumn getReflnsPercentRotation() { return delegate.getColumn("reflns_percent_rotation", DelegatingFloatColumn::new); } /** * The value of _pdbx_phasing_MR.method_translation identifies the method * used for translation search. For example in CNS, the translation method * may be "general" or "phased" with PC refinement target using * "fastf2f2" "e2e2" "e1e1" "f2f2" "f1f1" "residual" "vector". * * . * @return StrColumn */ public StrColumn getMethodTranslation() { return delegate.getColumn("method_translation", DelegatingStrColumn::new); } /** * The value of _pdbx_phasing_MR.d_res_high_translation identifies * the highest resolution used for translation search. * @return FloatColumn */ public FloatColumn getDResHighTranslation() { return delegate.getColumn("d_res_high_translation", DelegatingFloatColumn::new); } /** * The value of _pdbx_phasing_MR.d_res_low_translation identifies * the lowest resolution used for translation search. * @return FloatColumn */ public FloatColumn getDResLowTranslation() { return delegate.getColumn("d_res_low_translation", DelegatingFloatColumn::new); } /** * The value of _pdbx_phasing_MR.sigma_F_translation identifies the * sigma cut off of structure factor used for translation search. * @return FloatColumn */ public FloatColumn getSigmaFTranslation() { return delegate.getColumn("sigma_F_translation", DelegatingFloatColumn::new); } /** * The value of _pdbx_phasing_MR.sigma_I_translation identifies the * sigma cut off of intensity used for translation search. * @return FloatColumn */ public FloatColumn getSigmaITranslation() { return delegate.getColumn("sigma_I_translation", DelegatingFloatColumn::new); } /** * The value of _pdbx_phasing_MR.reflns_percent_translation identifies the * completness of data used for translation search. * @return FloatColumn */ public FloatColumn getReflnsPercentTranslation() { return delegate.getColumn("reflns_percent_translation", DelegatingFloatColumn::new); } /** * The value of _pdbx_phasing_MR.correlation_coeff_Io_to_Ic identifies * the correlation between the observed and the calculated intensity * (~|F|^2) after rotation and translation. * @return FloatColumn */ public FloatColumn getCorrelationCoeffIoToIc() { return delegate.getColumn("correlation_coeff_Io_to_Ic", DelegatingFloatColumn::new); } /** * The value of _pdbx_phasing_MR.correlation_coeff_Fo_to_Fc identifies * the correlation between the observed and the calculated structure * factor after rotation and translation. * @return FloatColumn */ public FloatColumn getCorrelationCoeffFoToFc() { return delegate.getColumn("correlation_coeff_Fo_to_Fc", DelegatingFloatColumn::new); } /** * The value of _pdbx_phasing_MR.R_factor identifies the R factor * (defined as uasual) after rotation and translation. * @return FloatColumn */ public FloatColumn getRFactor() { return delegate.getColumn("R_factor", DelegatingFloatColumn::new); } /** * The value of _pdbx_phasing_MR.R_rigid_body identifies the R factor * for rigid body refinement after rotation and translation.(In general, * rigid body refinement has to be carried out after molecular * replacement. * @return FloatColumn */ public FloatColumn getRRigidBody() { return delegate.getColumn("R_rigid_body", DelegatingFloatColumn::new); } /** * The value of _pdbx_phasing_MR.packing identifies the packing of * search model in the unit cell. Too many crystallographic contacts * may indicate a bad search. * @return FloatColumn */ public FloatColumn getPacking() { return delegate.getColumn("packing", DelegatingFloatColumn::new); } /** * The value of _pdbx_phasing_MR.model_details records the details of * model used. For example, the original model can be truncated by * deleting side chains, doubtful parts, using the monomer if the * original model was an oligomer. The search model may be one * domain of a large molecule. What is the pdb IDs. * @return StrColumn */ public StrColumn getModelDetails() { return delegate.getColumn("model_details", DelegatingStrColumn::new); } /** * The data set that was treated as the native in this * experiment. * * This data item is a pointer to _phasing_set.id in the * PHASING_SET category. * @return StrColumn */ public StrColumn getNativeSetId() { return delegate.getColumn("native_set_id", DelegatingStrColumn::new); } /** * The highest resolution limit used for rigid body * refinement after molecular replacement (MR) solution. * @return FloatColumn */ public FloatColumn getDResHighFit() { return delegate.getColumn("d_res_high_fit", DelegatingFloatColumn::new); } /** * The lowest resolution limit used for rigid body * refinement after molecular replacement (MR) solution. * @return FloatColumn */ public FloatColumn getDResLowFit() { return delegate.getColumn("d_res_low_fit", DelegatingFloatColumn::new); } /** * It is computed by comparing the LLG values from the rotation * search with LLG values for a set of random rotations. The mean and * the RMS deviation from the mean are computed from the random set, * then the Z-score for a search peak is defined as its LLG minus the * mean, all divided by the RMS deviation. Read, R.J. (2001). "Pushing * the boundaries of molecular replacement with maximum likelihood." * Acta Cryst. D57, 1373-1382 * @return FloatColumn */ public FloatColumn getZscoreRotation() { return delegate.getColumn("zscore_rotation", DelegatingFloatColumn::new); } /** * The log-likelihood gain after rotation. Read, R.J. (2001). "Pushing * the boundaries of molecular replacement with maximum likelihood." * Acta Cryst. D57, 1373-1382 * @return FloatColumn */ public FloatColumn getLLGainRotation() { return delegate.getColumn("LL_gain_rotation", DelegatingFloatColumn::new); } /** * It is computed by comparing the LLG values from the translation * search with LLG values for a set of random translations. The mean * and the RMS deviation from the mean are computed from the random set, * then the Z-score for a search peak is defined as its LLG minus * the mean, all divided by the RMS deviation. Read, R.J. (2001). "Pushing * the boundaries of molecular replacement with maximum likelihood." * Acta Cryst. D57, 1373-1382 * @return FloatColumn */ public FloatColumn getZscoreTranslation() { return delegate.getColumn("zscore_translation", DelegatingFloatColumn::new); } /** * The log-likelihood gain after translation. Read, R.J. (2001). "Pushing * the boundaries of molecular replacement with maximum likelihood." * Acta Cryst. D57, 1373-1382 * @return FloatColumn */ public FloatColumn getLLGainTranslation() { return delegate.getColumn("LL_gain_translation", DelegatingFloatColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxPointSymmetry.java000066400000000000000000000035431476632315300321500ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_POINT_SYMMETRY category record details about the * point symmetry group associated with this entry. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxPointSymmetry extends DelegatingCategory { public PdbxPointSymmetry(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "entry_id": return getEntryId(); case "Schoenflies_symbol": return getSchoenfliesSymbol(); case "circular_symmetry": return getCircularSymmetry(); case "H-M_notation": return getH_MNotation(); default: return new DelegatingColumn(column); } } /** * This data item is a pointer to _entry.id in the ENTRY category. * @return StrColumn */ public StrColumn getEntryId() { return delegate.getColumn("entry_id", DelegatingStrColumn::new); } /** * The Schoenflies point symmetry symbol. * @return StrColumn */ public StrColumn getSchoenfliesSymbol() { return delegate.getColumn("Schoenflies_symbol", DelegatingStrColumn::new); } /** * Rotational n-fold C and D point symmetry. * @return IntColumn */ public IntColumn getCircularSymmetry() { return delegate.getColumn("circular_symmetry", DelegatingIntColumn::new); } /** * The Hermann-Mauguin notation for this point symmetry group. * @return StrColumn */ public StrColumn getH_MNotation() { return delegate.getColumn("H-M_notation", DelegatingStrColumn::new); } }PdbxPointSymmetryDepositorInfo.java000066400000000000000000000043301476632315300345710ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mmpackage org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_POINT_SYMMETRY_DEPOSITOR_INFO category capture * depositor provided information related to the archival cateogory * PDBX_POINT_SYMMETRY. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxPointSymmetryDepositorInfo extends DelegatingCategory { public PdbxPointSymmetryDepositorInfo(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "entry_id": return getEntryId(); case "Schoenflies_symbol": return getSchoenfliesSymbol(); case "circular_symmetry": return getCircularSymmetry(); case "H-M_notation": return getH_MNotation(); case "status_flag": return getStatusFlag(); default: return new DelegatingColumn(column); } } /** * This data item is a pointer to _entry.id in the ENTRY category. * @return StrColumn */ public StrColumn getEntryId() { return delegate.getColumn("entry_id", DelegatingStrColumn::new); } /** * The Schoenflies point symmetry symbol. * @return StrColumn */ public StrColumn getSchoenfliesSymbol() { return delegate.getColumn("Schoenflies_symbol", DelegatingStrColumn::new); } /** * Rotational n-fold C and D point symmetry. * @return IntColumn */ public IntColumn getCircularSymmetry() { return delegate.getColumn("circular_symmetry", DelegatingIntColumn::new); } /** * The Hermann-Mauguin notation for this point symmetry group. * @return StrColumn */ public StrColumn getH_MNotation() { return delegate.getColumn("H-M_notation", DelegatingStrColumn::new); } /** * A flag to indicate that this data is relevant to the current entry * @return StrColumn */ public StrColumn getStatusFlag() { return delegate.getColumn("status_flag", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxPolySeqScheme.java000066400000000000000000000077621476632315300320350ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * The PDBX_POLY_SEQ_SCHEME category provides residue level nomenclature * mapping for polymer entities. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxPolySeqScheme extends DelegatingCategory { public PdbxPolySeqScheme(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "asym_id": return getAsymId(); case "entity_id": return getEntityId(); case "seq_id": return getSeqId(); case "hetero": return getHetero(); case "mon_id": return getMonId(); case "pdb_strand_id": return getPdbStrandId(); case "ndb_seq_num": return getNdbSeqNum(); case "pdb_seq_num": return getPdbSeqNum(); case "auth_seq_num": return getAuthSeqNum(); case "pdb_mon_id": return getPdbMonId(); case "auth_mon_id": return getAuthMonId(); case "pdb_ins_code": return getPdbInsCode(); default: return new DelegatingColumn(column); } } /** * Pointer to _atom_site.label_asym_id. * @return StrColumn */ public StrColumn getAsymId() { return delegate.getColumn("asym_id", DelegatingStrColumn::new); } /** * Pointer to _entity.id. * @return StrColumn */ public StrColumn getEntityId() { return delegate.getColumn("entity_id", DelegatingStrColumn::new); } /** * Pointer to _entity_poly_seq.num * @return IntColumn */ public IntColumn getSeqId() { return delegate.getColumn("seq_id", DelegatingIntColumn::new); } /** * Pointer to _entity_poly_seq.hetero * @return StrColumn */ public StrColumn getHetero() { return delegate.getColumn("hetero", DelegatingStrColumn::new); } /** * Pointer to _entity_poly_seq.mon_id. * @return StrColumn */ public StrColumn getMonId() { return delegate.getColumn("mon_id", DelegatingStrColumn::new); } /** * PDB strand/chain id. * @return StrColumn */ public StrColumn getPdbStrandId() { return delegate.getColumn("pdb_strand_id", DelegatingStrColumn::new); } /** * NDB residue number. * @return IntColumn */ public IntColumn getNdbSeqNum() { return delegate.getColumn("ndb_seq_num", DelegatingIntColumn::new); } /** * PDB residue number. * @return StrColumn */ public StrColumn getPdbSeqNum() { return delegate.getColumn("pdb_seq_num", DelegatingStrColumn::new); } /** * Author provided residue number. This value may differ from the PDB residue * number and may not correspond to residue numbering within the coordinate records. * @return StrColumn */ public StrColumn getAuthSeqNum() { return delegate.getColumn("auth_seq_num", DelegatingStrColumn::new); } /** * PDB residue identifier. * @return StrColumn */ public StrColumn getPdbMonId() { return delegate.getColumn("pdb_mon_id", DelegatingStrColumn::new); } /** * Author provided residue identifier. This value may differ from the PDB residue * identifier and may not correspond to residue identifier within the coordinate records. * @return StrColumn */ public StrColumn getAuthMonId() { return delegate.getColumn("auth_mon_id", DelegatingStrColumn::new); } /** * PDB insertion code. * @return StrColumn */ public StrColumn getPdbInsCode() { return delegate.getColumn("pdb_ins_code", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxPostProcessDetails.java000066400000000000000000000032371476632315300330770ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_POST_PROCESS_DETAILS identify * problems or errors encountered in the post-processing * of this entry. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxPostProcessDetails extends DelegatingCategory { public PdbxPostProcessDetails(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "entry_id": return getEntryId(); case "text": return getText(); case "seq_details": return getSeqDetails(); default: return new DelegatingColumn(column); } } /** * The value of _pdbx_post_process_details.entry_id identifies the data block. * @return StrColumn */ public StrColumn getEntryId() { return delegate.getColumn("entry_id", DelegatingStrColumn::new); } /** * The text description of changes required to standardize * this entry. This should include any errors detected * or changes in nomenclature. * @return StrColumn */ public StrColumn getText() { return delegate.getColumn("text", DelegatingStrColumn::new); } /** * Details concerning the standardization of the chemical * sequence data in this entry. * @return StrColumn */ public StrColumn getSeqDetails() { return delegate.getColumn("seq_details", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxPostProcessStatus.java000066400000000000000000000044751476632315300330020ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_POST_PROCESS_DETAILS record * the status of post-processed entries. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxPostProcessStatus extends DelegatingCategory { public PdbxPostProcessStatus(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "entry_id": return getEntryId(); case "cycle_id": return getCycleId(); case "date_begin": return getDateBegin(); case "date_end": return getDateEnd(); case "details": return getDetails(); case "annotator": return getAnnotator(); default: return new DelegatingColumn(column); } } /** * The value of _pdbx_post_process_status.entry_id identifies the data block. * @return StrColumn */ public StrColumn getEntryId() { return delegate.getColumn("entry_id", DelegatingStrColumn::new); } /** * Identifier for the current cycle of post-processing. * @return StrColumn */ public StrColumn getCycleId() { return delegate.getColumn("cycle_id", DelegatingStrColumn::new); } /** * The starting date for the current post-processing cycle. * @return StrColumn */ public StrColumn getDateBegin() { return delegate.getColumn("date_begin", DelegatingStrColumn::new); } /** * The completion date for the current post-processing cycle. * @return StrColumn */ public StrColumn getDateEnd() { return delegate.getColumn("date_end", DelegatingStrColumn::new); } /** * A description of the current post-processing cycle. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } /** * The name of the annotator. * @return StrColumn */ public StrColumn getAnnotator() { return delegate.getColumn("annotator", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxPrdAudit.java000066400000000000000000000045741476632315300310260ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_PRD_AUDIT category records * the status and tracking information for this molecule. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxPrdAudit extends DelegatingCategory { public PdbxPrdAudit(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "prd_id": return getPrdId(); case "date": return getDate(); case "annotator": return getAnnotator(); case "processing_site": return getProcessingSite(); case "details": return getDetails(); case "action_type": return getActionType(); default: return new DelegatingColumn(column); } } /** * This data item is a pointer to _pdbx_reference_molecule.prd_id in the * pdbx_reference_molecule category. * @return StrColumn */ public StrColumn getPrdId() { return delegate.getColumn("prd_id", DelegatingStrColumn::new); } /** * The date associated with this audit record. * @return StrColumn */ public StrColumn getDate() { return delegate.getColumn("date", DelegatingStrColumn::new); } /** * The initials of the annotator creating of modifying the molecule. * @return StrColumn */ public StrColumn getAnnotator() { return delegate.getColumn("annotator", DelegatingStrColumn::new); } /** * An identifier for the wwPDB site creating or modifying the molecule. * @return StrColumn */ public StrColumn getProcessingSite() { return delegate.getColumn("processing_site", DelegatingStrColumn::new); } /** * Additional details decribing this change. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } /** * The action associated with this audit record. * @return StrColumn */ public StrColumn getActionType() { return delegate.getColumn("action_type", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxPrereleaseSeq.java000066400000000000000000000037021476632315300320420ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * This category provides a placeholder for pre-release * sequence information. After release this category * should be discarded. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxPrereleaseSeq extends DelegatingCategory { public PdbxPrereleaseSeq(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "entity_id": return getEntityId(); case "seq_one_letter_code": return getSeqOneLetterCode(); default: return new DelegatingColumn(column); } } /** * This data item is a pointer to _entity.id in the ENTITY category. * @return StrColumn */ public StrColumn getEntityId() { return delegate.getColumn("entity_id", DelegatingStrColumn::new); } /** * Chemical sequence expressed as string of one-letter * amino acid codes. * * A for alanine or adenine * B for ambiguous asparagine/aspartic-acid * R for arginine * N for asparagine * D for aspartic-acid * C for cysteine or cystine or cytosine * Q for glutamine * E for glutamic-acid * Z for ambiguous glutamine/glutamic acid * G for glycine or guanine * H for histidine * I for isoleucine * L for leucine * K for lysine * M for methionine * F for phenylalanine * P for proline * S for serine * T for threonine or thymine * W for tryptophan * Y for tyrosine * V for valine * U for uracil * @return StrColumn */ public StrColumn getSeqOneLetterCode() { return delegate.getColumn("seq_one_letter_code", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxProteinInfo.java000066400000000000000000000027111476632315300315350ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_PROTEIN_INFO category are still used until * the 'entity' categories are entered into the database, even though the * information is repeated. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxProteinInfo extends DelegatingCategory { public PdbxProteinInfo(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "name": return getName(); case "num_per_asym_unit": return getNumPerAsymUnit(); default: return new DelegatingColumn(column); } } /** * Serial number. * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * Name of protein. * @return StrColumn */ public StrColumn getName() { return delegate.getColumn("name", DelegatingStrColumn::new); } /** * Number of protein molecules per asymmetric unit. * @return IntColumn */ public IntColumn getNumPerAsymUnit() { return delegate.getColumn("num_per_asym_unit", DelegatingIntColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxReRefinement.java000066400000000000000000000030541476632315300316650ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Describes the origin of the experimental data used in this * entry. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxReRefinement extends DelegatingCategory { public PdbxReRefinement(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "entry_id": return getEntryId(); case "citation_id": return getCitationId(); case "details": return getDetails(); default: return new DelegatingColumn(column); } } /** * The identifier for entry where the experimental data was obtained. * @return StrColumn */ public StrColumn getEntryId() { return delegate.getColumn("entry_id", DelegatingStrColumn::new); } /** * A pointer to _citation.id in category CITATION describing the * citation of the entry from from which the experimental data * were obtained. * @return StrColumn */ public StrColumn getCitationId() { return delegate.getColumn("citation_id", DelegatingStrColumn::new); } /** * Additional details about this re-refinement. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxReferenceEntityLink.java000066400000000000000000000166031476632315300332170ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_REFERENCE_ENTITY_LINK category give details about * the linkages between entities within reference molecules. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxReferenceEntityLink extends DelegatingCategory { public PdbxReferenceEntityLink(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "link_id": return getLinkId(); case "prd_id": return getPrdId(); case "details": return getDetails(); case "ref_entity_id_1": return getRefEntityId1(); case "ref_entity_id_2": return getRefEntityId2(); case "entity_seq_num_1": return getEntitySeqNum1(); case "entity_seq_num_2": return getEntitySeqNum2(); case "comp_id_1": return getCompId1(); case "comp_id_2": return getCompId2(); case "atom_id_1": return getAtomId1(); case "atom_id_2": return getAtomId2(); case "value_order": return getValueOrder(); case "component_1": return getComponent1(); case "component_2": return getComponent2(); case "nonpoly_res_num_1": return getNonpolyResNum1(); case "nonpoly_res_num_2": return getNonpolyResNum2(); case "link_class": return getLinkClass(); default: return new DelegatingColumn(column); } } /** * The value of _pdbx_reference_entity_link.link_id uniquely identifies * linkages between entities with a molecule. * @return IntColumn */ public IntColumn getLinkId() { return delegate.getColumn("link_id", DelegatingIntColumn::new); } /** * The value of _pdbx_reference_entity_link.prd_id is a reference * _pdbx_reference_entity_list.prd_id in the PDBX_REFERENCE_ENTITY_LIST category. * @return StrColumn */ public StrColumn getPrdId() { return delegate.getColumn("prd_id", DelegatingStrColumn::new); } /** * A description of special aspects of a linkage between * chemical components in the structure. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } /** * The reference entity id of the first of the two entities joined by the * linkage. * * This data item is a pointer to _pdbx_reference_entity_list.ref_entity_id * in the PDBX_REFERENCE_ENTITY_LIST category. * @return StrColumn */ public StrColumn getRefEntityId1() { return delegate.getColumn("ref_entity_id_1", DelegatingStrColumn::new); } /** * The reference entity id of the second of the two entities joined by the * linkage. * * This data item is a pointer to _pdbx_reference_entity_list.ref_entity_id * in the PDBX_REFERENCE_ENTITY_LIST category. * @return StrColumn */ public StrColumn getRefEntityId2() { return delegate.getColumn("ref_entity_id_2", DelegatingStrColumn::new); } /** * For a polymer entity, the sequence number in the first of * the two entities containing the linkage. * * This data item is a pointer to _pdbx_reference_entity_poly_seq.num * in the PDBX_REFERENCE_ENTITY_POLY_SEQ category. * @return IntColumn */ public IntColumn getEntitySeqNum1() { return delegate.getColumn("entity_seq_num_1", DelegatingIntColumn::new); } /** * For a polymer entity, the sequence number in the second of * the two entities containing the linkage. * * This data item is a pointer to _pdbx_reference_entity_poly_seq.num * in the PDBX_REFERENCE_ENTITY_POLY_SEQ category. * @return IntColumn */ public IntColumn getEntitySeqNum2() { return delegate.getColumn("entity_seq_num_2", DelegatingIntColumn::new); } /** * The component identifier in the first of the two entities containing the linkage. * * For polymer entities, this data item is a pointer to _pdbx_reference_entity_poly_seq.mon_id * in the PDBX_REFERENCE_ENTITY_POLY_SEQ category. * * For non-polymer entities, this data item is a pointer to * _pdbx_reference_entity_nonpoly.chem_comp_id in the * PDBX_REFERENCE_ENTITY_NONPOLY category. * @return StrColumn */ public StrColumn getCompId1() { return delegate.getColumn("comp_id_1", DelegatingStrColumn::new); } /** * The component identifier in the second of the two entities containing the linkage. * * For polymer entities, this data item is a pointer to _pdbx_reference_entity_poly_seq.mon_id * in the PDBX_REFERENCE_ENTITY_POLY_SEQ category. * * For non-polymer entities, this data item is a pointer to * _pdbx_reference_entity_nonpoly.chem_comp_id in the * PDBX_REFERENCE_ENTITY_NONPOLY category. * @return StrColumn */ public StrColumn getCompId2() { return delegate.getColumn("comp_id_2", DelegatingStrColumn::new); } /** * The atom identifier/name in the first of the two entities containing the linkage. * @return StrColumn */ public StrColumn getAtomId1() { return delegate.getColumn("atom_id_1", DelegatingStrColumn::new); } /** * The atom identifier/name in the second of the two entities containing the linkage. * @return StrColumn */ public StrColumn getAtomId2() { return delegate.getColumn("atom_id_2", DelegatingStrColumn::new); } /** * The bond order target for the chemical linkage. * @return StrColumn */ public StrColumn getValueOrder() { return delegate.getColumn("value_order", DelegatingStrColumn::new); } /** * The entity component identifier for the first of two entities containing the linkage. * @return IntColumn */ public IntColumn getComponent1() { return delegate.getColumn("component_1", DelegatingIntColumn::new); } /** * The entity component identifier for the second of two entities containing the linkage. * @return IntColumn */ public IntColumn getComponent2() { return delegate.getColumn("component_2", DelegatingIntColumn::new); } /** * The residue number for the first of two entities containing the linkage. * @return StrColumn */ public StrColumn getNonpolyResNum1() { return delegate.getColumn("nonpoly_res_num_1", DelegatingStrColumn::new); } /** * The residue number for the second of two entities containing the linkage. * @return StrColumn */ public StrColumn getNonpolyResNum2() { return delegate.getColumn("nonpoly_res_num_2", DelegatingStrColumn::new); } /** * A code indicating the entity types involved in the linkage. * @return StrColumn */ public StrColumn getLinkClass() { return delegate.getColumn("link_class", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxReferenceEntityList.java000066400000000000000000000043351476632315300332340ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_REFERENCE_ENTITY_LIST category record * the list of entities within each reference molecule. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxReferenceEntityList extends DelegatingCategory { public PdbxReferenceEntityList(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "prd_id": return getPrdId(); case "ref_entity_id": return getRefEntityId(); case "type": return getType(); case "details": return getDetails(); case "component_id": return getComponentId(); default: return new DelegatingColumn(column); } } /** * The value of _pdbx_reference_entity_list.prd_id is a reference * _pdbx_reference_molecule.prd_id in the PDBX_REFERENCE_MOLECULE category. * @return StrColumn */ public StrColumn getPrdId() { return delegate.getColumn("prd_id", DelegatingStrColumn::new); } /** * The value of _pdbx_reference_entity_list.ref_entity_id is a unique identifier * the a constituent entity within this reference molecule. * @return StrColumn */ public StrColumn getRefEntityId() { return delegate.getColumn("ref_entity_id", DelegatingStrColumn::new); } /** * Defines the polymer characteristic of the entity. * @return StrColumn */ public StrColumn getType() { return delegate.getColumn("type", DelegatingStrColumn::new); } /** * Additional details about this entity. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } /** * The component number of this entity within the molecule. * @return IntColumn */ public IntColumn getComponentId() { return delegate.getColumn("component_id", DelegatingIntColumn::new); } }PdbxReferenceEntityNonpoly.java000066400000000000000000000044461476632315300337030ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mmpackage org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_REFERENCE_ENTITY_NONPOLY category record * the list of entities within each reference molecule. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxReferenceEntityNonpoly extends DelegatingCategory { public PdbxReferenceEntityNonpoly(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "prd_id": return getPrdId(); case "ref_entity_id": return getRefEntityId(); case "details": return getDetails(); case "name": return getName(); case "chem_comp_id": return getChemCompId(); default: return new DelegatingColumn(column); } } /** * The value of _pdbx_reference_entity_nonpoly.prd_id is a reference * _pdbx_reference_entity_list.prd_id in the PDBX_REFERENCE_ENTITY_LIST category. * @return StrColumn */ public StrColumn getPrdId() { return delegate.getColumn("prd_id", DelegatingStrColumn::new); } /** * The value of _pdbx_reference_entity_nonpoly.ref_entity_id is a reference * to _pdbx_reference_entity_list.ref_entity_id in PDBX_REFERENCE_ENTITY_LIST category. * @return StrColumn */ public StrColumn getRefEntityId() { return delegate.getColumn("ref_entity_id", DelegatingStrColumn::new); } /** * Additional details about this entity. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } /** * A name of the non-polymer entity. * @return StrColumn */ public StrColumn getName() { return delegate.getColumn("name", DelegatingStrColumn::new); } /** * For non-polymer entities, the identifier corresponding * to the chemical definition for the molecule. * @return StrColumn */ public StrColumn getChemCompId() { return delegate.getColumn("chem_comp_id", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxReferenceEntityPoly.java000066400000000000000000000044201476632315300332370ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_REFERENCE_ENTITY_POLY category record details about * the polymer, such as the type of the polymer, the number of * monomers and whether it has nonstandard features. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxReferenceEntityPoly extends DelegatingCategory { public PdbxReferenceEntityPoly(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "prd_id": return getPrdId(); case "ref_entity_id": return getRefEntityId(); case "type": return getType(); case "db_code": return getDbCode(); case "db_name": return getDbName(); default: return new DelegatingColumn(column); } } /** * The value of _pdbx_reference_entity_poly.prd_id is a reference * _pdbx_reference_entity_list.prd_id in the PDBX_REFERENCE_ENTITY_LIST category. * @return StrColumn */ public StrColumn getPrdId() { return delegate.getColumn("prd_id", DelegatingStrColumn::new); } /** * The value of _pdbx_reference_entity_poly.ref_entity_id is a reference * to _pdbx_reference_entity_list.ref_entity_id in PDBX_REFERENCE_ENTITY_LIST category. * @return StrColumn */ public StrColumn getRefEntityId() { return delegate.getColumn("ref_entity_id", DelegatingStrColumn::new); } /** * The type of the polymer. * @return StrColumn */ public StrColumn getType() { return delegate.getColumn("type", DelegatingStrColumn::new); } /** * The database code for this source information * @return StrColumn */ public StrColumn getDbCode() { return delegate.getColumn("db_code", DelegatingStrColumn::new); } /** * The database name for this source information * @return StrColumn */ public StrColumn getDbName() { return delegate.getColumn("db_name", DelegatingStrColumn::new); } }PdbxReferenceEntityPolyLink.java000066400000000000000000000136621476632315300340060ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mmpackage org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_REFERENCE_ENTITY_POLY_LINK category give details about * polymer linkages including both standard and non-standard linkages between * polymer componnents. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxReferenceEntityPolyLink extends DelegatingCategory { public PdbxReferenceEntityPolyLink(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "link_id": return getLinkId(); case "prd_id": return getPrdId(); case "details": return getDetails(); case "ref_entity_id": return getRefEntityId(); case "component_id": return getComponentId(); case "entity_seq_num_1": return getEntitySeqNum1(); case "entity_seq_num_2": return getEntitySeqNum2(); case "comp_id_1": return getCompId1(); case "comp_id_2": return getCompId2(); case "atom_id_1": return getAtomId1(); case "atom_id_2": return getAtomId2(); case "insert_code_1": return getInsertCode1(); case "insert_code_2": return getInsertCode2(); case "value_order": return getValueOrder(); default: return new DelegatingColumn(column); } } /** * The value of _pdbx_reference_entity_poly_link.link_id uniquely identifies * a linkage within a polymer entity. * @return IntColumn */ public IntColumn getLinkId() { return delegate.getColumn("link_id", DelegatingIntColumn::new); } /** * The value of _pdbx_reference_entity_poly_link.prd_id is a reference * _pdbx_reference_entity_list.prd_id in the PDBX_REFERENCE_ENTITY_POLY category. * @return StrColumn */ public StrColumn getPrdId() { return delegate.getColumn("prd_id", DelegatingStrColumn::new); } /** * A description of special aspects of this linkage. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } /** * The reference entity id of the polymer entity containing the linkage. * * This data item is a pointer to _pdbx_reference_entity_poly.ref_entity_id * in the PDBX_REFERENCE_ENTITY_POLY category. * @return StrColumn */ public StrColumn getRefEntityId() { return delegate.getColumn("ref_entity_id", DelegatingStrColumn::new); } /** * The entity component identifier entity containing the linkage. * @return IntColumn */ public IntColumn getComponentId() { return delegate.getColumn("component_id", DelegatingIntColumn::new); } /** * For a polymer entity, the sequence number in the first of * the two components making the linkage. * * This data item is a pointer to _pdbx_reference_entity_poly_seq.num * in the PDBX_REFERENCE_ENTITY_POLY_SEQ category. * @return IntColumn */ public IntColumn getEntitySeqNum1() { return delegate.getColumn("entity_seq_num_1", DelegatingIntColumn::new); } /** * For a polymer entity, the sequence number in the second of * the two components making the linkage. * * This data item is a pointer to _pdbx_reference_entity_poly_seq.num * in the PDBX_REFERENCE_ENTITY_POLY_SEQ category. * @return IntColumn */ public IntColumn getEntitySeqNum2() { return delegate.getColumn("entity_seq_num_2", DelegatingIntColumn::new); } /** * The component identifier in the first of the two components making the * linkage. * * This data item is a pointer to _pdbx_reference_entity_poly_seq.mon_id * in the PDBX_REFERENCE_ENTITY_POLY_SEQ category. * @return StrColumn */ public StrColumn getCompId1() { return delegate.getColumn("comp_id_1", DelegatingStrColumn::new); } /** * The component identifier in the second of the two components making the * linkage. * * This data item is a pointer to _pdbx_reference_entity_poly_seq.mon_id * in the PDBX_REFERENCE_ENTITY_POLY_SEQ category. * @return StrColumn */ public StrColumn getCompId2() { return delegate.getColumn("comp_id_2", DelegatingStrColumn::new); } /** * The atom identifier/name in the first of the two components making * the linkage. * @return StrColumn */ public StrColumn getAtomId1() { return delegate.getColumn("atom_id_1", DelegatingStrColumn::new); } /** * The atom identifier/name in the second of the two components making * the linkage. * @return StrColumn */ public StrColumn getAtomId2() { return delegate.getColumn("atom_id_2", DelegatingStrColumn::new); } /** * The residue insertion code for the first of the two components making * the non-standard linkage. * @return StrColumn */ public StrColumn getInsertCode1() { return delegate.getColumn("insert_code_1", DelegatingStrColumn::new); } /** * The residue insertion code for the second of the two components making * the non-standard linkage. * @return StrColumn */ public StrColumn getInsertCode2() { return delegate.getColumn("insert_code_2", DelegatingStrColumn::new); } /** * The bond order target for the non-standard linkage. * @return StrColumn */ public StrColumn getValueOrder() { return delegate.getColumn("value_order", DelegatingStrColumn::new); } }PdbxReferenceEntityPolySeq.java000066400000000000000000000062431476632315300336360ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mmpackage org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_REFERENCE_ENTITY_POLY_SEQ category specify the sequence * of monomers in a polymer. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxReferenceEntityPolySeq extends DelegatingCategory { public PdbxReferenceEntityPolySeq(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "prd_id": return getPrdId(); case "ref_entity_id": return getRefEntityId(); case "mon_id": return getMonId(); case "parent_mon_id": return getParentMonId(); case "num": return getNum(); case "observed": return getObserved(); case "hetero": return getHetero(); default: return new DelegatingColumn(column); } } /** * The value of _pdbx_reference_entity_poly_seq.prd_id is a reference * _pdbx_reference_entity_poly.prd_id in the PDBX_REFERENCE_ENTITY_POLY category. * @return StrColumn */ public StrColumn getPrdId() { return delegate.getColumn("prd_id", DelegatingStrColumn::new); } /** * The value of _pdbx_reference_entity_poly_seq.ref_entity_id is a reference * to _pdbx_reference_entity_poly.ref_entity_id in PDBX_REFERENCE_ENTITY_POLY category. * @return StrColumn */ public StrColumn getRefEntityId() { return delegate.getColumn("ref_entity_id", DelegatingStrColumn::new); } /** * This data item is the chemical component identifier of monomer. * @return StrColumn */ public StrColumn getMonId() { return delegate.getColumn("mon_id", DelegatingStrColumn::new); } /** * This data item is the chemical component identifier for the parent component corresponding to this monomer. * @return StrColumn */ public StrColumn getParentMonId() { return delegate.getColumn("parent_mon_id", DelegatingStrColumn::new); } /** * The value of _pdbx_reference_entity_poly_seq.num must uniquely and sequentially * identify a record in the PDBX_REFERENCE_ENTITY_POLY_SEQ list. * * This value is conforms to author numbering conventions and does not map directly * to the numbering conventions used for _entity_poly_seq.num. * @return IntColumn */ public IntColumn getNum() { return delegate.getColumn("num", DelegatingIntColumn::new); } /** * A flag to indicate that this monomer is observed in the instance example. * @return StrColumn */ public StrColumn getObserved() { return delegate.getColumn("observed", DelegatingStrColumn::new); } /** * A flag to indicate that sequence heterogeneity at this monomer position. * @return StrColumn */ public StrColumn getHetero() { return delegate.getColumn("hetero", DelegatingStrColumn::new); } }PdbxReferenceEntitySequence.java000066400000000000000000000043671476632315300340170ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mmpackage org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Additional features associated with the reference entity. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxReferenceEntitySequence extends DelegatingCategory { public PdbxReferenceEntitySequence(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "prd_id": return getPrdId(); case "ref_entity_id": return getRefEntityId(); case "type": return getType(); case "NRP_flag": return getNRPFlag(); case "one_letter_codes": return getOneLetterCodes(); default: return new DelegatingColumn(column); } } /** * The value of _pdbx_reference_entity_sequence.prd_id is a reference * _pdbx_reference_entity_list.prd_id in the PDBX_REFERENCE_ENTITY_LIST category. * @return StrColumn */ public StrColumn getPrdId() { return delegate.getColumn("prd_id", DelegatingStrColumn::new); } /** * The value of _pdbx_reference_entity_sequence.ref_entity_id is a reference * to _pdbx_reference_entity_list.ref_entity_id in PDBX_REFERENCE_ENTITY_LIST category. * @return StrColumn */ public StrColumn getRefEntityId() { return delegate.getColumn("ref_entity_id", DelegatingStrColumn::new); } /** * The monomer type for the sequence. * @return StrColumn */ public StrColumn getType() { return delegate.getColumn("type", DelegatingStrColumn::new); } /** * A flag to indicate a non-ribosomal entity. * @return StrColumn */ public StrColumn getNRPFlag() { return delegate.getColumn("NRP_flag", DelegatingStrColumn::new); } /** * The one-letter-code sequence for this entity. Non-standard monomers are represented as 'X'. * @return StrColumn */ public StrColumn getOneLetterCodes() { return delegate.getColumn("one_letter_codes", DelegatingStrColumn::new); } }PdbxReferenceEntitySrcNat.java000066400000000000000000000100531476632315300334260ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mmpackage org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_REFERENCE_ENTITY_SRC_NAT category record * details of the source from which the entity was obtained. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxReferenceEntitySrcNat extends DelegatingCategory { public PdbxReferenceEntitySrcNat(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "prd_id": return getPrdId(); case "ref_entity_id": return getRefEntityId(); case "ordinal": return getOrdinal(); case "organism_scientific": return getOrganismScientific(); case "strain": return getStrain(); case "taxid": return getTaxid(); case "atcc": return getAtcc(); case "db_code": return getDbCode(); case "db_name": return getDbName(); case "source": return getSource(); case "source_id": return getSourceId(); default: return new DelegatingColumn(column); } } /** * The value of _pdbx_reference_entity_src_nat.prd_id is a reference * _pdbx_reference_entity_list.prd_id in the PDBX_REFERENCE_ENTITY_LIST category. * @return StrColumn */ public StrColumn getPrdId() { return delegate.getColumn("prd_id", DelegatingStrColumn::new); } /** * The value of _pdbx_reference_entity_src_nat.ref_entity_id is a reference * to _pdbx_reference_entity_list.ref_entity_id in PDBX_REFERENCE_ENTITY_LIST category. * @return StrColumn */ public StrColumn getRefEntityId() { return delegate.getColumn("ref_entity_id", DelegatingStrColumn::new); } /** * The value of _pdbx_reference_entity_src_nat.ordinal distinguishes * source details for this entity. * @return IntColumn */ public IntColumn getOrdinal() { return delegate.getColumn("ordinal", DelegatingIntColumn::new); } /** * The scientific name of the organism from which the entity was isolated. * @return StrColumn */ public StrColumn getOrganismScientific() { return delegate.getColumn("organism_scientific", DelegatingStrColumn::new); } /** * The strain of the organism from which the entity was isolated. * @return StrColumn */ public StrColumn getStrain() { return delegate.getColumn("strain", DelegatingStrColumn::new); } /** * The NCBI TaxId of the organism from which the entity was isolated. * @return StrColumn */ public StrColumn getTaxid() { return delegate.getColumn("taxid", DelegatingStrColumn::new); } /** * The Americal Tissue Culture Collection code for organism from which the entity was isolated. * @return StrColumn */ public StrColumn getAtcc() { return delegate.getColumn("atcc", DelegatingStrColumn::new); } /** * The database code for this source information * @return StrColumn */ public StrColumn getDbCode() { return delegate.getColumn("db_code", DelegatingStrColumn::new); } /** * The database name for this source information * @return StrColumn */ public StrColumn getDbName() { return delegate.getColumn("db_name", DelegatingStrColumn::new); } /** * The data source for this information. * @return StrColumn */ public StrColumn getSource() { return delegate.getColumn("source", DelegatingStrColumn::new); } /** * A identifier within the data source for this information. * @return StrColumn */ public StrColumn getSourceId() { return delegate.getColumn("source_id", DelegatingStrColumn::new); } }PdbxReferenceEntitySubcomponents.java000066400000000000000000000032631476632315300351000ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mmpackage org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_REFERENCE_ENTITY_SUBCOMPONENTS category records * subcomponent sequence from which this entity could be built. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxReferenceEntitySubcomponents extends DelegatingCategory { public PdbxReferenceEntitySubcomponents(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "prd_id": return getPrdId(); case "seq": return getSeq(); case "chem_comp_id": return getChemCompId(); default: return new DelegatingColumn(column); } } /** * The value of _pdbx_reference_entity_subcomponents.prd_id is a reference * _pdbx_reference_molecule.prd_id in the PDBX_REFERENCE_MOLECULE category. * @return StrColumn */ public StrColumn getPrdId() { return delegate.getColumn("prd_id", DelegatingStrColumn::new); } /** * The subcomponent sequence for the entity. * @return StrColumn */ public StrColumn getSeq() { return delegate.getColumn("seq", DelegatingStrColumn::new); } /** * For entities represented as single molecules, the identifier * corresponding to the chemical definition for the molecule. * @return StrColumn */ public StrColumn getChemCompId() { return delegate.getColumn("chem_comp_id", DelegatingStrColumn::new); } }PdbxReferenceLinkedEntity.java000066400000000000000000000062521476632315300334500ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mmpackage org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the pdbx_reference_linked_entity category describe * common observed interaction patterns within linked entities. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxReferenceLinkedEntity extends DelegatingCategory { public PdbxReferenceLinkedEntity(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "class": return getClazz(); case "name": return getName(); case "taxonomy_id": return getTaxonomyId(); case "taxonomy_class": return getTaxonomyClass(); case "link_to_entity_type": return getLinkToEntityType(); case "link_to_comp_id": return getLinkToCompId(); case "link_from_entity_type": return getLinkFromEntityType(); default: return new DelegatingColumn(column); } } /** * The value of _pdbx_reference_linked_entity.id uniquely identifies * examples in the list of observed linking patterns. * @return IntColumn */ public IntColumn getId() { return delegate.getColumn("id", DelegatingIntColumn::new); } /** * Broadly classifies of this linked entity example. * @return StrColumn */ public StrColumn getClazz() { return delegate.getColumn("class", DelegatingStrColumn::new); } /** * The name of the linked entity example. * @return StrColumn */ public StrColumn getName() { return delegate.getColumn("name", DelegatingStrColumn::new); } /** * The NCBI taxonomy identifier of the organism for the linked entity example. * @return StrColumn */ public StrColumn getTaxonomyId() { return delegate.getColumn("taxonomy_id", DelegatingStrColumn::new); } /** * The NCBI taxonomy classification of the organism for this linked entity example. * @return StrColumn */ public StrColumn getTaxonomyClass() { return delegate.getColumn("taxonomy_class", DelegatingStrColumn::new); } /** * The polymer linking type of the first partner entity in example linkage. * @return StrColumn */ public StrColumn getLinkToEntityType() { return delegate.getColumn("link_to_entity_type", DelegatingStrColumn::new); } /** * The component identifer for the component in the first partner of the example linkage. * @return StrColumn */ public StrColumn getLinkToCompId() { return delegate.getColumn("link_to_comp_id", DelegatingStrColumn::new); } /** * The polymer linking type of the second partner entity in example linkage. * @return StrColumn */ public StrColumn getLinkFromEntityType() { return delegate.getColumn("link_from_entity_type", DelegatingStrColumn::new); } }PdbxReferenceLinkedEntityCompLink.java000066400000000000000000000131451476632315300351040ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mmpackage org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the pdbx_reference_linked_entity_comp_link category enumerate * inter-entity linkages between the components of common observed interaction patterns * described in the pdbx_reference_linked_entity category. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxReferenceLinkedEntityCompLink extends DelegatingCategory { public PdbxReferenceLinkedEntityCompLink(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "linked_entity_id": return getLinkedEntityId(); case "link_id": return getLinkId(); case "list_id_1": return getListId1(); case "list_id_2": return getListId2(); case "details": return getDetails(); case "comp_id_1": return getCompId1(); case "comp_id_2": return getCompId2(); case "atom_id_1": return getAtomId1(); case "atom_id_2": return getAtomId2(); case "leaving_atom_id_1": return getLeavingAtomId1(); case "atom_stereo_config_1": return getAtomStereoConfig1(); case "leaving_atom_id_2": return getLeavingAtomId2(); case "atom_stereo_config_2": return getAtomStereoConfig2(); case "value_order": return getValueOrder(); default: return new DelegatingColumn(column); } } /** * The value of _pdbx_reference_linked_entity_comp_link.linked_entity_id is a reference * _pdbx_reference_linked_entity_comp_list.linked_entity_id in the pdbx_reference_linked_entity_comp_list * category. * @return IntColumn */ public IntColumn getLinkedEntityId() { return delegate.getColumn("linked_entity_id", DelegatingIntColumn::new); } /** * The value of _pdbx_reference_linked_entity_comp_link.link_id uniquely identifies * linkages within the linked entity. * @return IntColumn */ public IntColumn getLinkId() { return delegate.getColumn("link_id", DelegatingIntColumn::new); } /** * The value of _pdbx_reference_linked_entity_comp_link.list_id_1 is a reference * _pdbx_reference_linked_entity_comp_list.list_id in the pdbx_reference_linked_entity_comp_list * category. * @return IntColumn */ public IntColumn getListId1() { return delegate.getColumn("list_id_1", DelegatingIntColumn::new); } /** * The value of _pdbx_reference_linked_entity_comp_link.list_id_2 is a reference * _pdbx_reference_linked_entity_comp_list.list_id in the pdbx_reference_linked_entity_comp_list * category. * @return IntColumn */ public IntColumn getListId2() { return delegate.getColumn("list_id_2", DelegatingIntColumn::new); } /** * A description of special aspects of a linkage between * these constituents in this linked entity. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } /** * The component identifier in the first of the two constituents containing the linkage. * @return StrColumn */ public StrColumn getCompId1() { return delegate.getColumn("comp_id_1", DelegatingStrColumn::new); } /** * The component identifier in the second of the two constituents containing the linkage. * @return StrColumn */ public StrColumn getCompId2() { return delegate.getColumn("comp_id_2", DelegatingStrColumn::new); } /** * The atom identifier/name in the first of the two constituents containing the linkage. * @return StrColumn */ public StrColumn getAtomId1() { return delegate.getColumn("atom_id_1", DelegatingStrColumn::new); } /** * The atom identifier/name in the second of the two constituents containing the linkage. * @return StrColumn */ public StrColumn getAtomId2() { return delegate.getColumn("atom_id_2", DelegatingStrColumn::new); } /** * The leaving atom identifier/name bonded to the first atom making the linkage. * @return StrColumn */ public StrColumn getLeavingAtomId1() { return delegate.getColumn("leaving_atom_id_1", DelegatingStrColumn::new); } /** * The chiral configuration of the first atom making the linkage. * @return StrColumn */ public StrColumn getAtomStereoConfig1() { return delegate.getColumn("atom_stereo_config_1", DelegatingStrColumn::new); } /** * The leaving atom identifier/name bonded to the second atom making the linkage. * @return StrColumn */ public StrColumn getLeavingAtomId2() { return delegate.getColumn("leaving_atom_id_2", DelegatingStrColumn::new); } /** * The chiral configuration of the second atom making the linkage. * @return StrColumn */ public StrColumn getAtomStereoConfig2() { return delegate.getColumn("atom_stereo_config_2", DelegatingStrColumn::new); } /** * The bond order target for the chemical linkage. * @return StrColumn */ public StrColumn getValueOrder() { return delegate.getColumn("value_order", DelegatingStrColumn::new); } }PdbxReferenceLinkedEntityCompList.java000066400000000000000000000037451476632315300351270ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mmpackage org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the pdbx_reference_linked_entity_comp_list category lists * the constituents of common observed interaction patterns * described in the pdbx_reference_linked_entity category. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxReferenceLinkedEntityCompList extends DelegatingCategory { public PdbxReferenceLinkedEntityCompList(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "linked_entity_id": return getLinkedEntityId(); case "list_id": return getListId(); case "name": return getName(); case "comp_id": return getCompId(); default: return new DelegatingColumn(column); } } /** * This data item is a pointer to _pdbx_reference_linked_entity.id * in the pdbx_reference_linked_entity category. * @return IntColumn */ public IntColumn getLinkedEntityId() { return delegate.getColumn("linked_entity_id", DelegatingIntColumn::new); } /** * This data item uniquely identifies a constituent of with the linked entity. * @return IntColumn */ public IntColumn getListId() { return delegate.getColumn("list_id", DelegatingIntColumn::new); } /** * The name of the constituent withing the linked entity. * @return StrColumn */ public StrColumn getName() { return delegate.getColumn("name", DelegatingStrColumn::new); } /** * The component identifer for the constituent within the linked entity.. * @return StrColumn */ public StrColumn getCompId() { return delegate.getColumn("comp_id", DelegatingStrColumn::new); } }PdbxReferenceLinkedEntityLink.java000066400000000000000000000110601476632315300342570ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mmpackage org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the pdbx_reference_linked_entity_link category enumerate * linkages between the entities in common observed interaction patterns * described in the pdbx_reference_linked_entity category. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxReferenceLinkedEntityLink extends DelegatingCategory { public PdbxReferenceLinkedEntityLink(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "linked_entity_id": return getLinkedEntityId(); case "link_id": return getLinkId(); case "from_list_id": return getFromListId(); case "details": return getDetails(); case "to_comp_id": return getToCompId(); case "from_comp_id": return getFromCompId(); case "to_atom_id": return getToAtomId(); case "from_atom_id": return getFromAtomId(); case "from_leaving_atom_id": return getFromLeavingAtomId(); case "from_atom_stereo_config": return getFromAtomStereoConfig(); case "value_order": return getValueOrder(); default: return new DelegatingColumn(column); } } /** * The value of _pdbx_reference_linked_entity_link.linked_entity_id is a reference * _pdbx_reference_linked_entity_comp_list.linked_entity_id in the pdbx_reference_linked_entity_comp_list * category. * @return IntColumn */ public IntColumn getLinkedEntityId() { return delegate.getColumn("linked_entity_id", DelegatingIntColumn::new); } /** * The value of _pdbx_reference_linked_entity_link.link_id uniquely identifies * linkages within the linked entity. * @return IntColumn */ public IntColumn getLinkId() { return delegate.getColumn("link_id", DelegatingIntColumn::new); } /** * The value of _pdbx_reference_linked_entity_link.from_list_id is a reference * _pdbx_reference_linked_entity_comp_list.list_id in the pdbx_reference_linked_entity_comp_list * category. * @return IntColumn */ public IntColumn getFromListId() { return delegate.getColumn("from_list_id", DelegatingIntColumn::new); } /** * A description of special aspects of a linkage between * these constituents in this linked entity. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } /** * The component identifier in the first of the two constituents containing the linkage. * @return StrColumn */ public StrColumn getToCompId() { return delegate.getColumn("to_comp_id", DelegatingStrColumn::new); } /** * The component identifier in the second of the two constituents containing the linkage. * @return StrColumn */ public StrColumn getFromCompId() { return delegate.getColumn("from_comp_id", DelegatingStrColumn::new); } /** * The atom identifier/name in the first of the two constituents containing the linkage. * @return StrColumn */ public StrColumn getToAtomId() { return delegate.getColumn("to_atom_id", DelegatingStrColumn::new); } /** * The atom identifier/name in the second of the two constituents containing the linkage. * @return StrColumn */ public StrColumn getFromAtomId() { return delegate.getColumn("from_atom_id", DelegatingStrColumn::new); } /** * The leaving atom identifier/name bonded to the second atom making the linkage. * @return StrColumn */ public StrColumn getFromLeavingAtomId() { return delegate.getColumn("from_leaving_atom_id", DelegatingStrColumn::new); } /** * The chiral configuration of the second atom making the linkage. * @return StrColumn */ public StrColumn getFromAtomStereoConfig() { return delegate.getColumn("from_atom_stereo_config", DelegatingStrColumn::new); } /** * The bond order target for the chemical linkage. * @return StrColumn */ public StrColumn getValueOrder() { return delegate.getColumn("value_order", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxReferenceMolecule.java000066400000000000000000000147771476632315300327040ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_REFERENCE_MOLECULE category record * reference information about small polymer molecules. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxReferenceMolecule extends DelegatingCategory { public PdbxReferenceMolecule(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "prd_id": return getPrdId(); case "formula_weight": return getFormulaWeight(); case "formula": return getFormula(); case "type": return getType(); case "type_evidence_code": return getTypeEvidenceCode(); case "class": return getClazz(); case "class_evidence_code": return getClassEvidenceCode(); case "name": return getName(); case "represent_as": return getRepresentAs(); case "chem_comp_id": return getChemCompId(); case "compound_details": return getCompoundDetails(); case "description": return getDescription(); case "representative_PDB_id_code": return getRepresentativePDBIdCode(); case "release_status": return getReleaseStatus(); case "replaces": return getReplaces(); case "replaced_by": return getReplacedBy(); default: return new DelegatingColumn(column); } } /** * The value of _pdbx_reference_molecule.prd_id is the unique identifier * for the reference molecule in this family. * * By convention this ID uniquely identifies the reference molecule in * in the PDB reference dictionary. * * The ID has the template form PRD_dddddd (e.g. PRD_000001) * @return StrColumn */ public StrColumn getPrdId() { return delegate.getColumn("prd_id", DelegatingStrColumn::new); } /** * Formula mass in daltons of the entity. * @return FloatColumn */ public FloatColumn getFormulaWeight() { return delegate.getColumn("formula_weight", DelegatingFloatColumn::new); } /** * The formula for the reference entity. Formulae are written * according to the rules: * * 1. Only recognised element symbols may be used. * * 2. Each element symbol is followed by a 'count' number. A count * of '1' may be omitted. * * 3. A space or parenthesis must separate each element symbol and * its count, but in general parentheses are not used. * * 4. The order of elements depends on whether or not carbon is * present. If carbon is present, the order should be: C, then * H, then the other elements in alphabetical order of their * symbol. If carbon is not present, the elements are listed * purely in alphabetic order of their symbol. This is the * 'Hill' system used by Chemical Abstracts. * @return StrColumn */ public StrColumn getFormula() { return delegate.getColumn("formula", DelegatingStrColumn::new); } /** * Defines the structural classification of the entity. * @return StrColumn */ public StrColumn getType() { return delegate.getColumn("type", DelegatingStrColumn::new); } /** * Evidence for the assignment of _pdbx_reference_molecule.type * @return StrColumn */ public StrColumn getTypeEvidenceCode() { return delegate.getColumn("type_evidence_code", DelegatingStrColumn::new); } /** * Broadly defines the function of the entity. * @return StrColumn */ public StrColumn getClazz() { return delegate.getColumn("class", DelegatingStrColumn::new); } /** * Evidence for the assignment of _pdbx_reference_molecule.class * @return StrColumn */ public StrColumn getClassEvidenceCode() { return delegate.getColumn("class_evidence_code", DelegatingStrColumn::new); } /** * A name of the entity. * @return StrColumn */ public StrColumn getName() { return delegate.getColumn("name", DelegatingStrColumn::new); } /** * Defines how this entity is represented in PDB data files. * @return StrColumn */ public StrColumn getRepresentAs() { return delegate.getColumn("represent_as", DelegatingStrColumn::new); } /** * For entities represented as single molecules, the identifier * corresponding to the chemical definition for the molecule. * @return StrColumn */ public StrColumn getChemCompId() { return delegate.getColumn("chem_comp_id", DelegatingStrColumn::new); } /** * Special details about this molecule. * @return StrColumn */ public StrColumn getCompoundDetails() { return delegate.getColumn("compound_details", DelegatingStrColumn::new); } /** * Description of this molecule. * @return StrColumn */ public StrColumn getDescription() { return delegate.getColumn("description", DelegatingStrColumn::new); } /** * The PDB accession code for the entry containing a representative example of this molecule. * @return StrColumn */ public StrColumn getRepresentativePDBIdCode() { return delegate.getColumn("representative_PDB_id_code", DelegatingStrColumn::new); } /** * Defines the current PDB release status for this molecule definition. * @return StrColumn */ public StrColumn getReleaseStatus() { return delegate.getColumn("release_status", DelegatingStrColumn::new); } /** * Assigns the identifier for the reference molecule which have been replaced * by this reference molecule. * Multiple molecule identifier codes should be separated by commas. * @return StrColumn */ public StrColumn getReplaces() { return delegate.getColumn("replaces", DelegatingStrColumn::new); } /** * Assigns the identifier of the reference molecule that has replaced this molecule. * @return StrColumn */ public StrColumn getReplacedBy() { return delegate.getColumn("replaced_by", DelegatingStrColumn::new); } }PdbxReferenceMoleculeAnnotation.java000066400000000000000000000062341476632315300346450ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mmpackage org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_REFERENCE_MOLECULE_ANNOTATION category specify * additional annotation relevant to the molecular entities. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxReferenceMoleculeAnnotation extends DelegatingCategory { public PdbxReferenceMoleculeAnnotation(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "family_prd_id": return getFamilyPrdId(); case "prd_id": return getPrdId(); case "ordinal": return getOrdinal(); case "text": return getText(); case "type": return getType(); case "support": return getSupport(); case "source": return getSource(); case "chem_comp_id": return getChemCompId(); default: return new DelegatingColumn(column); } } /** * The value of _pdbx_reference_molecule_annotation.family_prd_id is a reference to * _pdbx_reference_molecule_list.family_prd_id in category PDBX_REFERENCE_MOLECULE_FAMILY_LIST. * @return StrColumn */ public StrColumn getFamilyPrdId() { return delegate.getColumn("family_prd_id", DelegatingStrColumn::new); } /** * This data item is a pointer to _pdbx_reference_molecule.prd_id in the * PDB_REFERENCE_MOLECULE category. * @return StrColumn */ public StrColumn getPrdId() { return delegate.getColumn("prd_id", DelegatingStrColumn::new); } /** * This data item distinguishes anotations for this entity. * @return IntColumn */ public IntColumn getOrdinal() { return delegate.getColumn("ordinal", DelegatingIntColumn::new); } /** * Text describing the annotation for this entity. * @return StrColumn */ public StrColumn getText() { return delegate.getColumn("text", DelegatingStrColumn::new); } /** * Type of annotation for this entity. * @return StrColumn */ public StrColumn getType() { return delegate.getColumn("type", DelegatingStrColumn::new); } /** * Text describing the experimentation or computational evidence for * the annotation. * @return StrColumn */ public StrColumn getSupport() { return delegate.getColumn("support", DelegatingStrColumn::new); } /** * The source of the annoation for this entity. * @return StrColumn */ public StrColumn getSource() { return delegate.getColumn("source", DelegatingStrColumn::new); } /** * For entities represented as single molecules, the identifier * corresponding to the chemical definition for the molecule. * @return StrColumn */ public StrColumn getChemCompId() { return delegate.getColumn("chem_comp_id", DelegatingStrColumn::new); } }PdbxReferenceMoleculeDetails.java000066400000000000000000000052151476632315300341160ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mmpackage org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_REFERENCE_MOLECULE_DETAILS category records * textual details about small polymer molecules. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxReferenceMoleculeDetails extends DelegatingCategory { public PdbxReferenceMoleculeDetails(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "family_prd_id": return getFamilyPrdId(); case "prd_id": return getPrdId(); case "ordinal": return getOrdinal(); case "source": return getSource(); case "source_id": return getSourceId(); case "text": return getText(); default: return new DelegatingColumn(column); } } /** * The value of _pdbx_reference_molecule_details.family_prd_id is a reference to * _pdbx_reference_molecule_list.family_prd_id' in category PDBX_REFERENCE_MOLECULE_FAMILY. * @return StrColumn */ public StrColumn getFamilyPrdId() { return delegate.getColumn("family_prd_id", DelegatingStrColumn::new); } /** * The value of _pdbx_reference_molecule_details.prd_id is a reference to * _pdbx_reference_molecule.prd_id in the PDBX_REFERENCE_MOLECULE category. * @return StrColumn */ public StrColumn getPrdId() { return delegate.getColumn("prd_id", DelegatingStrColumn::new); } /** * The value of _pdbx_reference_molecule_details.ordinal is an ordinal that * distinguishes each descriptive text for this entity. * @return IntColumn */ public IntColumn getOrdinal() { return delegate.getColumn("ordinal", DelegatingIntColumn::new); } /** * A data source of this information (e.g. PubMed, Merck Index) * @return StrColumn */ public StrColumn getSource() { return delegate.getColumn("source", DelegatingStrColumn::new); } /** * A identifier within the data source for this information. * @return StrColumn */ public StrColumn getSourceId() { return delegate.getColumn("source_id", DelegatingStrColumn::new); } /** * The text of the description of special aspects of the entity. * @return StrColumn */ public StrColumn getText() { return delegate.getColumn("text", DelegatingStrColumn::new); } }PdbxReferenceMoleculeFamily.java000066400000000000000000000046551476632315300337610ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mmpackage org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_REFERENCE_MOLECULE_FAMILY category identify * entity families. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxReferenceMoleculeFamily extends DelegatingCategory { public PdbxReferenceMoleculeFamily(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "family_prd_id": return getFamilyPrdId(); case "name": return getName(); case "release_status": return getReleaseStatus(); case "replaces": return getReplaces(); case "replaced_by": return getReplacedBy(); default: return new DelegatingColumn(column); } } /** * The value of _pdbx_reference_entity.family_prd_id must uniquely identify a record in the * PDBX_REFERENCE_MOLECULE_FAMILY list. * * By convention this ID uniquely identifies the reference family in * in the PDB reference dictionary. * * The ID has the template form FAM_dddddd (e.g. FAM_000001) * @return StrColumn */ public StrColumn getFamilyPrdId() { return delegate.getColumn("family_prd_id", DelegatingStrColumn::new); } /** * The entity family name. * @return StrColumn */ public StrColumn getName() { return delegate.getColumn("name", DelegatingStrColumn::new); } /** * Assigns the current PDB release status for this family. * @return StrColumn */ public StrColumn getReleaseStatus() { return delegate.getColumn("release_status", DelegatingStrColumn::new); } /** * Assigns the identifier for the family which have been replaced by this family. * Multiple family identifier codes should be separated by commas. * @return StrColumn */ public StrColumn getReplaces() { return delegate.getColumn("replaces", DelegatingStrColumn::new); } /** * Assigns the identifier of the family that has replaced this component. * @return StrColumn */ public StrColumn getReplacedBy() { return delegate.getColumn("replaced_by", DelegatingStrColumn::new); } }PdbxReferenceMoleculeFeatures.java000066400000000000000000000063421476632315300343110ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mmpackage org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Additional features associated with the reference entity. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxReferenceMoleculeFeatures extends DelegatingCategory { public PdbxReferenceMoleculeFeatures(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "family_prd_id": return getFamilyPrdId(); case "prd_id": return getPrdId(); case "ordinal": return getOrdinal(); case "source_ordinal": return getSourceOrdinal(); case "type": return getType(); case "value": return getValue(); case "source": return getSource(); case "chem_comp_id": return getChemCompId(); default: return new DelegatingColumn(column); } } /** * The value of _pdbx_reference_molecule_features.family_prd_id is a reference to * _pdbx_reference_molecule_list.family_prd_id in category PDBX_REFERENCE_MOLECULE_FAMILY_LIST. * @return StrColumn */ public StrColumn getFamilyPrdId() { return delegate.getColumn("family_prd_id", DelegatingStrColumn::new); } /** * The value of _pdbx_reference_molecule_features.prd_id is a reference * _pdbx_reference_molecule.prd_id in the PDBX_REFERENCE_MOLECULE category. * @return StrColumn */ public StrColumn getPrdId() { return delegate.getColumn("prd_id", DelegatingStrColumn::new); } /** * The value of _pdbx_reference_molecule_features.ordinal distinguishes * each feature for this entity. * @return IntColumn */ public IntColumn getOrdinal() { return delegate.getColumn("ordinal", DelegatingIntColumn::new); } /** * The value of _pdbx_reference_molecule_features.source_ordinal provides * the priority order of features from a particular source or database. * @return IntColumn */ public IntColumn getSourceOrdinal() { return delegate.getColumn("source_ordinal", DelegatingIntColumn::new); } /** * The entity feature type. * @return StrColumn */ public StrColumn getType() { return delegate.getColumn("type", DelegatingStrColumn::new); } /** * The entity feature value. * @return StrColumn */ public StrColumn getValue() { return delegate.getColumn("value", DelegatingStrColumn::new); } /** * The information source for the component feature. * @return StrColumn */ public StrColumn getSource() { return delegate.getColumn("source", DelegatingStrColumn::new); } /** * For entities represented as single molecules, the identifier * corresponding to the chemical definition for the molecule. * @return StrColumn */ public StrColumn getChemCompId() { return delegate.getColumn("chem_comp_id", DelegatingStrColumn::new); } }PdbxReferenceMoleculeList.java000066400000000000000000000031611476632315300334420ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mmpackage org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_REFERENCE_MOLECULE_LIST category record * reference information about small polymer molecules. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxReferenceMoleculeList extends DelegatingCategory { public PdbxReferenceMoleculeList(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "prd_id": return getPrdId(); case "family_prd_id": return getFamilyPrdId(); default: return new DelegatingColumn(column); } } /** * The value of _pdbx_reference_molecule_list.prd_id is the unique identifier * for the reference molecule in this family. * * By convention this ID uniquely identifies the reference molecule in * in the PDB reference dictionary. * * The ID has the template form PRD_dddddd (e.g. PRD_000001) * @return StrColumn */ public StrColumn getPrdId() { return delegate.getColumn("prd_id", DelegatingStrColumn::new); } /** * The value of _pdbx_reference_molecule_list.family_prd_id is a reference to * _pdbx_reference_molecule_family.family_prd_id' in category PDBX_REFERENCE_MOLECULE_FAMILY. * @return StrColumn */ public StrColumn getFamilyPrdId() { return delegate.getColumn("family_prd_id", DelegatingStrColumn::new); } }PdbxReferenceMoleculeRelatedStructures.java000066400000000000000000000076701476632315300362240ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mmpackage org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_REFERENCE_MOLECULE_RELATED_STRUCTURES category record * details of the structural examples in related databases for this entity. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxReferenceMoleculeRelatedStructures extends DelegatingCategory { public PdbxReferenceMoleculeRelatedStructures(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "family_prd_id": return getFamilyPrdId(); case "ordinal": return getOrdinal(); case "db_name": return getDbName(); case "db_code": return getDbCode(); case "db_accession": return getDbAccession(); case "name": return getName(); case "formula": return getFormula(); case "citation_id": return getCitationId(); default: return new DelegatingColumn(column); } } /** * The value of _pdbx_reference_molecule_related_structures.family_prd_id is a reference to * _pdbx_reference_molecule_list.family_prd_id in category PDBX_REFERENCE_MOLECULE_FAMILY_LIST. * @return StrColumn */ public StrColumn getFamilyPrdId() { return delegate.getColumn("family_prd_id", DelegatingStrColumn::new); } /** * The value of _pdbx_reference_molecule_related_structures.ordinal distinguishes * related structural data for each entity. * @return IntColumn */ public IntColumn getOrdinal() { return delegate.getColumn("ordinal", DelegatingIntColumn::new); } /** * The database name for the related structure reference. * @return StrColumn */ public StrColumn getDbName() { return delegate.getColumn("db_name", DelegatingStrColumn::new); } /** * The database identifier code for the related structure reference. * @return StrColumn */ public StrColumn getDbCode() { return delegate.getColumn("db_code", DelegatingStrColumn::new); } /** * The database accession code for the related structure reference. * @return StrColumn */ public StrColumn getDbAccession() { return delegate.getColumn("db_accession", DelegatingStrColumn::new); } /** * The chemical name for the structure entry in the related database * @return StrColumn */ public StrColumn getName() { return delegate.getColumn("name", DelegatingStrColumn::new); } /** * The formula for the reference entity. Formulae are written * according to the rules: * * 1. Only recognised element symbols may be used. * * 2. Each element symbol is followed by a 'count' number. A count * of '1' may be omitted. * * 3. A space or parenthesis must separate each element symbol and * its count, but in general parentheses are not used. * * 4. The order of elements depends on whether or not carbon is * present. If carbon is present, the order should be: C, then * H, then the other elements in alphabetical order of their * symbol. If carbon is not present, the elements are listed * purely in alphabetic order of their symbol. This is the * 'Hill' system used by Chemical Abstracts. * @return StrColumn */ public StrColumn getFormula() { return delegate.getColumn("formula", DelegatingStrColumn::new); } /** * A link to related reference information in the citation category. * @return StrColumn */ public StrColumn getCitationId() { return delegate.getColumn("citation_id", DelegatingStrColumn::new); } }PdbxReferenceMoleculeSynonyms.java000066400000000000000000000052351476632315300343720ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mmpackage org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_REFERENCE_MOLECULE_SYNONYMS category records * synonym names for reference entities. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxReferenceMoleculeSynonyms extends DelegatingCategory { public PdbxReferenceMoleculeSynonyms(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "family_prd_id": return getFamilyPrdId(); case "prd_id": return getPrdId(); case "ordinal": return getOrdinal(); case "name": return getName(); case "source": return getSource(); case "chem_comp_id": return getChemCompId(); default: return new DelegatingColumn(column); } } /** * The value of _pdbx_reference_molecule_synonyms.family_prd_id is a reference to * _pdbx_reference_molecule_list.family_prd_id in category PDBX_REFERENCE_MOLECULE_FAMILY_LIST. * @return StrColumn */ public StrColumn getFamilyPrdId() { return delegate.getColumn("family_prd_id", DelegatingStrColumn::new); } /** * The value of _pdbx_reference_molecule_synonyms.prd_id is a reference * _pdbx_reference_molecule.prd_id in the PDBX_REFERENCE_MOLECULE category. * @return StrColumn */ public StrColumn getPrdId() { return delegate.getColumn("prd_id", DelegatingStrColumn::new); } /** * The value of _pdbx_reference_molecule_synonyms.ordinal is an ordinal * to distinguish synonyms for this entity. * @return IntColumn */ public IntColumn getOrdinal() { return delegate.getColumn("ordinal", DelegatingIntColumn::new); } /** * A synonym name for the entity. * @return StrColumn */ public StrColumn getName() { return delegate.getColumn("name", DelegatingStrColumn::new); } /** * The source of this synonym name for the entity. * @return StrColumn */ public StrColumn getSource() { return delegate.getColumn("source", DelegatingStrColumn::new); } /** * For entities represented as single molecules, the identifier * corresponding to the chemical definition for the molecule. * @return StrColumn */ public StrColumn getChemCompId() { return delegate.getColumn("chem_comp_id", DelegatingStrColumn::new); } }PdbxReferencePublicationList.java000066400000000000000000000060561476632315300341540ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mmpackage org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_REFERENCE_PUBLICATION_LIST hold reference information * related to PDB citation data. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxReferencePublicationList extends DelegatingCategory { public PdbxReferencePublicationList(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "publication_abbrev": return getPublicationAbbrev(); case "ASTM_code_type": return getASTMCodeType(); case "ASTM_code_value": return getASTMCodeValue(); case "ISSN_code_type": return getISSNCodeType(); case "ISSN_code_value": return getISSNCodeValue(); case "country": return getCountry(); case "start_year": return getStartYear(); case "end_year": return getEndYear(); default: return new DelegatingColumn(column); } } /** * Abbreviated name of the reference publication. * @return StrColumn */ public StrColumn getPublicationAbbrev() { return delegate.getColumn("publication_abbrev", DelegatingStrColumn::new); } /** * The American Society for Testing and Materials (ASTM) code * type. * @return StrColumn */ public StrColumn getASTMCodeType() { return delegate.getColumn("ASTM_code_type", DelegatingStrColumn::new); } /** * The American Society for Testing and Materials (ASTM) code * assignment. * @return StrColumn */ public StrColumn getASTMCodeValue() { return delegate.getColumn("ASTM_code_value", DelegatingStrColumn::new); } /** * The International Standard Serial Number (ISSN/ISBN/ESSN) code type. * @return StrColumn */ public StrColumn getISSNCodeType() { return delegate.getColumn("ISSN_code_type", DelegatingStrColumn::new); } /** * The International Standard Serial Number (ISSN) code value. * @return StrColumn */ public StrColumn getISSNCodeValue() { return delegate.getColumn("ISSN_code_value", DelegatingStrColumn::new); } /** * The country/region of publication. * @return StrColumn */ public StrColumn getCountry() { return delegate.getColumn("country", DelegatingStrColumn::new); } /** * Year in which publications began operation.. * @return StrColumn */ public StrColumn getStartYear() { return delegate.getColumn("start_year", DelegatingStrColumn::new); } /** * Year in which publication terminated operation. * @return StrColumn */ public StrColumn getEndYear() { return delegate.getColumn("end_year", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxRefine.java000066400000000000000000000163531476632315300305200ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_REFINE category record details about * additional structure refinement parameters which are needed * to complete legacy REMARK 3 refinement templates in PDB * format files. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxRefine extends DelegatingCategory { public PdbxRefine(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "entry_id": return getEntryId(); case "pdbx_refine_id": return getPdbxRefineId(); case "R_factor_all_no_cutoff": return getRFactorAllNoCutoff(); case "R_factor_obs_no_cutoff": return getRFactorObsNoCutoff(); case "free_R_factor_4sig_cutoff": return getFreeRFactor4sigCutoff(); case "free_R_factor_no_cutoff": return getFreeRFactorNoCutoff(); case "free_R_error_no_cutoff": return getFreeRErrorNoCutoff(); case "free_R_val_test_set_size_perc_no_cutoff": return getFreeRValTestSetSizePercNoCutoff(); case "free_R_val_test_set_ct_no_cutoff": return getFreeRValTestSetCtNoCutoff(); case "number_reflns_obs_no_cutoff": return getNumberReflnsObsNoCutoff(); case "R_factor_all_4sig_cutoff": return getRFactorAll4sigCutoff(); case "R_factor_obs_4sig_cutoff": return getRFactorObs4sigCutoff(); case "free_R_val_4sig_cutoff": return getFreeRVal4sigCutoff(); case "free_R_val_test_set_size_perc_4sig_cutoff": return getFreeRValTestSetSizePerc4sigCutoff(); case "free_R_val_test_set_ct_4sig_cutoff": return getFreeRValTestSetCt4sigCutoff(); case "number_reflns_obs_4sig_cutoff": return getNumberReflnsObs4sigCutoff(); case "free_R_val_no_cutoff": return getFreeRValNoCutoff(); default: return new DelegatingColumn(column); } } /** * This data item is a pointer to _entry.id in the ENTRY category. * @return StrColumn */ public StrColumn getEntryId() { return delegate.getColumn("entry_id", DelegatingStrColumn::new); } /** * This data item uniquely identifies a refinement within an entry. * _pdbx_refine.pdbx_refine_id can be used to distinguish the results * of joint refinements. * @return StrColumn */ public StrColumn getPdbxRefineId() { return delegate.getColumn("pdbx_refine_id", DelegatingStrColumn::new); } /** * R-value (all reflections, no cutoff) * Placeholder for PDB mapping of SHELXL refinement data. * @return FloatColumn */ public FloatColumn getRFactorAllNoCutoff() { return delegate.getColumn("R_factor_all_no_cutoff", DelegatingFloatColumn::new); } /** * R-value (working set reflections, no cutoff) * Placeholder for PDB mapping of SHELXL refinement data. * @return FloatColumn */ public FloatColumn getRFactorObsNoCutoff() { return delegate.getColumn("R_factor_obs_no_cutoff", DelegatingFloatColumn::new); } /** * R free value (4 sigma cutoff). * Placeholder for PDB mapping of SHELXL refinement data. * @return FloatColumn */ public FloatColumn getFreeRFactor4sigCutoff() { return delegate.getColumn("free_R_factor_4sig_cutoff", DelegatingFloatColumn::new); } /** * Free R-value (no cutoff) * Placeholder for PDB mapping of SHELXL refinement data. * @return FloatColumn */ public FloatColumn getFreeRFactorNoCutoff() { return delegate.getColumn("free_R_factor_no_cutoff", DelegatingFloatColumn::new); } /** * Free R-value error(no cutoff) * @return FloatColumn */ public FloatColumn getFreeRErrorNoCutoff() { return delegate.getColumn("free_R_error_no_cutoff", DelegatingFloatColumn::new); } /** * Free R-value test set size (in percent, no cutoff) * Placeholder for PDB mapping of SHELXL refinement data. * @return FloatColumn */ public FloatColumn getFreeRValTestSetSizePercNoCutoff() { return delegate.getColumn("free_R_val_test_set_size_perc_no_cutoff", DelegatingFloatColumn::new); } /** * Free R-value test set count (no cutoff) * Placeholder for PDB mapping of SHELXL refinement data. * @return FloatColumn */ public FloatColumn getFreeRValTestSetCtNoCutoff() { return delegate.getColumn("free_R_val_test_set_ct_no_cutoff", DelegatingFloatColumn::new); } /** * Total number of reflections (no cutoff). * Placeholder for PDB mapping of SHELXL refinement data. * @return FloatColumn */ public FloatColumn getNumberReflnsObsNoCutoff() { return delegate.getColumn("number_reflns_obs_no_cutoff", DelegatingFloatColumn::new); } /** * R-value (all reflections, 4 sigma cutoff) * Placeholder for PDB mapping of SHELXL refinement data. * @return FloatColumn */ public FloatColumn getRFactorAll4sigCutoff() { return delegate.getColumn("R_factor_all_4sig_cutoff", DelegatingFloatColumn::new); } /** * R-value (working set, 4 sigma cutoff) * Placeholder for PDB mapping of SHELXL refinement data. * @return FloatColumn */ public FloatColumn getRFactorObs4sigCutoff() { return delegate.getColumn("R_factor_obs_4sig_cutoff", DelegatingFloatColumn::new); } /** * Free R-value (4 sigma cutoff) * Placeholder for PDB mapping of SHELXL refinement data. * @return FloatColumn */ public FloatColumn getFreeRVal4sigCutoff() { return delegate.getColumn("free_R_val_4sig_cutoff", DelegatingFloatColumn::new); } /** * Free R-value test set size (in percent, 4 sigma cutoff) * Placeholder for PDB mapping of SHELXL refinement data. * @return FloatColumn */ public FloatColumn getFreeRValTestSetSizePerc4sigCutoff() { return delegate.getColumn("free_R_val_test_set_size_perc_4sig_cutoff", DelegatingFloatColumn::new); } /** * Free R-value test set count (4 sigma cutoff) * Placeholder for PDB mapping of SHELXL refinement data. * @return FloatColumn */ public FloatColumn getFreeRValTestSetCt4sigCutoff() { return delegate.getColumn("free_R_val_test_set_ct_4sig_cutoff", DelegatingFloatColumn::new); } /** * Total number of reflections (4 sigma cutoff). * Placeholder for PDB mapping of SHELXL refinement data. * @return FloatColumn */ public FloatColumn getNumberReflnsObs4sigCutoff() { return delegate.getColumn("number_reflns_obs_4sig_cutoff", DelegatingFloatColumn::new); } /** * Free R-value (no cutoff) * @return FloatColumn */ public FloatColumn getFreeRValNoCutoff() { return delegate.getColumn("free_R_val_no_cutoff", DelegatingFloatColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxRefineAuxFile.java000066400000000000000000000034021476632315300317650ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Auxilary parameter and topology files used in refinement. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxRefineAuxFile extends DelegatingCategory { public PdbxRefineAuxFile(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "serial_no": return getSerialNo(); case "pdbx_refine_id": return getPdbxRefineId(); case "file_name": return getFileName(); case "file_type": return getFileType(); default: return new DelegatingColumn(column); } } /** * Serial number. * @return StrColumn */ public StrColumn getSerialNo() { return delegate.getColumn("serial_no", DelegatingStrColumn::new); } /** * This data item uniquely identifies a refinement within an entry. * _pdbx_refine_aux_file.pdbx_refine_id can be used to distinguish the results * of joint refinements. * @return StrColumn */ public StrColumn getPdbxRefineId() { return delegate.getColumn("pdbx_refine_id", DelegatingStrColumn::new); } /** * Auxilary file name. * @return StrColumn */ public StrColumn getFileName() { return delegate.getColumn("file_name", DelegatingStrColumn::new); } /** * Auxilary file type. * @return StrColumn */ public StrColumn getFileType() { return delegate.getColumn("file_type", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxRefineComponent.java000066400000000000000000000501431476632315300323760ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_REFINE_COMPONENT category record * statistics of the final model relative to the density map. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxRefineComponent extends DelegatingCategory { public PdbxRefineComponent(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "label_alt_id": return getLabelAltId(); case "label_asym_id": return getLabelAsymId(); case "label_comp_id": return getLabelCompId(); case "label_seq_id": return getLabelSeqId(); case "auth_asym_id": return getAuthAsymId(); case "auth_comp_id": return getAuthCompId(); case "auth_seq_id": return getAuthSeqId(); case "PDB_ins_code": return getPDBInsCode(); case "B_iso": return getBIso(); case "B_iso_main_chain": return getBIsoMainChain(); case "B_iso_side_chain": return getBIsoSideChain(); case "shift": return getShift(); case "shift_side_chain": return getShiftSideChain(); case "shift_main_chain": return getShiftMainChain(); case "correlation": return getCorrelation(); case "correlation_side_chain": return getCorrelationSideChain(); case "correlation_main_chain": return getCorrelationMainChain(); case "real_space_R": return getRealSpaceR(); case "real_space_R_side_chain": return getRealSpaceRSideChain(); case "real_space_R_main_chain": return getRealSpaceRMainChain(); case "connect": return getConnect(); case "density_index": return getDensityIndex(); case "density_index_main_chain": return getDensityIndexMainChain(); case "density_index_side_chain": return getDensityIndexSideChain(); case "density_ratio": return getDensityRatio(); case "density_ratio_main_chain": return getDensityRatioMainChain(); case "density_ratio_side_chain": return getDensityRatioSideChain(); default: return new DelegatingColumn(column); } } /** * A component of the identifier for the component. * * This data item is a pointer to _atom_sites_alt.id in the * ATOM_SITES_ALT category. * @return StrColumn */ public StrColumn getLabelAltId() { return delegate.getColumn("label_alt_id", DelegatingStrColumn::new); } /** * A component of the identifier for the component. * * This data item is a pointer to _atom_site.label_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getLabelAsymId() { return delegate.getColumn("label_asym_id", DelegatingStrColumn::new); } /** * A component of the identifier for the component. * * This data item is a pointer to _atom_site.label_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getLabelCompId() { return delegate.getColumn("label_comp_id", DelegatingStrColumn::new); } /** * A component of the identifier for the component. * * This data item is a pointer to _atom_site.label_seq_id in the * ATOM_SITE category. * @return IntColumn */ public IntColumn getLabelSeqId() { return delegate.getColumn("label_seq_id", DelegatingIntColumn::new); } /** * A component of the identifier for the component. * * This data item is a pointer to _atom_site.auth_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthAsymId() { return delegate.getColumn("auth_asym_id", DelegatingStrColumn::new); } /** * A component of the identifier for the component. * * This data item is a pointer to _atom_site.auth_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthCompId() { return delegate.getColumn("auth_comp_id", DelegatingStrColumn::new); } /** * A component of the identifier for the component. * * This data item is a pointer to _atom_site.auth_seq_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthSeqId() { return delegate.getColumn("auth_seq_id", DelegatingStrColumn::new); } /** * A component of the identifier for the component. * * This data item is a pointer to _atom_site.pdbx_PDB_ins_code * ATOM_SITE category. * @return StrColumn */ public StrColumn getPDBInsCode() { return delegate.getColumn("PDB_ins_code", DelegatingStrColumn::new); } /** * The average isotropic B factors for the group of atoms * (e.g. residue or ligand, side chain, main chain). * The B factors for each atom is given by _atom_site.B_iso_or_equiv * @return FloatColumn */ public FloatColumn getBIso() { return delegate.getColumn("B_iso", DelegatingFloatColumn::new); } /** * The average isotropic B factors for the group of atoms * (e.g. residue or ligand, side chain, main chain). * The B factors for each atom is given by _atom_site.B_iso_or_equiv * @return FloatColumn */ public FloatColumn getBIsoMainChain() { return delegate.getColumn("B_iso_main_chain", DelegatingFloatColumn::new); } /** * The average isotropic B factors for the group of atoms * (e.g. residue or ligand, side chain, main chain). * The B factors for each atom is given by _atom_site.B_iso_or_equiv * @return FloatColumn */ public FloatColumn getBIsoSideChain() { return delegate.getColumn("B_iso_side_chain", DelegatingFloatColumn::new); } /** * The tendency of the group of atoms (e.g. residue * or ligand, side chain, main chain) to move away from its current position. * * Displacement of atoms from electron density is estimated from the * difference (Fobs - Fcal) map. The displacement vector is the ratio of * the gradient of difference density to the curvature. The amplitude of * the displacement vector is an indicator of the positional error. * * Ref: Vaguine, A.A., Richelle, J. & Wodak, S.J. (1999). Acta Cryst. D55,199-205 * @return FloatColumn */ public FloatColumn getShift() { return delegate.getColumn("shift", DelegatingFloatColumn::new); } /** * The tendency of the group of atoms (e.g. residue * or ligand, side chain, main chain) to move away from its current position. * * Displacement of atoms from electron density is estimated from the * difference (Fobs - Fcal) map. The displacement vector is the ratio of * the gradient of difference density to the curvature. The amplitude of * the displacement vector is an indicator of the positional error. * * Ref: Vaguine, A.A., Richelle, J. & Wodak, S.J. (1999). Acta Cryst. D55,199-205 * @return FloatColumn */ public FloatColumn getShiftSideChain() { return delegate.getColumn("shift_side_chain", DelegatingFloatColumn::new); } /** * The tendency of the group of atoms (e.g. residue * or ligand, side chain, main chain) to move away from its current position. * * Displacement of atoms from electron density is estimated from the * difference (Fobs - Fcal) map. The displacement vector is the ratio of * the gradient of difference density to the curvature. The amplitude of * the displacement vector is an indicator of the positional error. * * Ref: Vaguine, A.A., Richelle, J. & Wodak, S.J. (1999). Acta Cryst. D55,199-205 * @return FloatColumn */ public FloatColumn getShiftMainChain() { return delegate.getColumn("shift_main_chain", DelegatingFloatColumn::new); } /** * Correlation coefficient of electron density for each residue or ligand, * side chain, main chain * * The density correlation coefficient is calculated for each component * from atomic densities of (2Fobs-Fcalc) map - "Robs" and the model * map (Fcalc) - "Rcalc" : * * D_corr = <Robs><Rcalc>/sqrt(<Robs**2><Rcalc**2>) * * where <Robs> is the mean of "observed" densities of atoms of the * component (backbone or side chain). * * <Rcalc> is the mean of "calculated" densities of * component atoms. * * The value of density for some atom from map R(x) is: * * sum_i ( R(xi) * Ratom(xi - xa) ) * Dens = ---------------------------------- * sum_i ( Ratom(xi - xa) ) * * where Ratom(x) is atomic electron density for the x-th grid point. * xa - vector of the centre of atom. * xi - vector of the i-th point of grid. * Sum is taken over all grid points which have distance * from the center of the atom less than the Radius_limit. * For all atoms Radius_limit = 2.5 A. * * Ref: Vaguine, A.A., Richelle, J. & Wodak, S.J. (1999). Acta Cryst. D55,199-205 * @return FloatColumn */ public FloatColumn getCorrelation() { return delegate.getColumn("correlation", DelegatingFloatColumn::new); } /** * Correlation coefficient of electron density for each residue or ligand, * side chain, main chain * * The density correlation coefficient is calculated for each component * from atomic densities of (2Fobs-Fcalc) map - "Robs" and the model * map (Fcalc) - "Rcalc" : * * D_corr = <Robs><Rcalc>/sqrt(<Robs**2><Rcalc**2>) * * where <Robs> is the mean of "observed" densities of atoms of the * component (backbone or side chain). * * <Rcalc> is the mean of "calculated" densities of * component atoms. * * The value of density for some atom from map R(x) is: * * sum_i ( R(xi) * Ratom(xi - xa) ) * Dens = ---------------------------------- * sum_i ( Ratom(xi - xa) ) * * where Ratom(x) is atomic electron density for the x-th grid point. * xa - vector of the centre of atom. * xi - vector of the i-th point of grid. * Sum is taken over all grid points which have distance * from the center of the atom less than the Radius_limit. * For all atoms Radius_limit = 2.5 A. * * Ref: Vaguine, A.A., Richelle, J. & Wodak, S.J. (1999). Acta Cryst. D55,199-205 * @return FloatColumn */ public FloatColumn getCorrelationSideChain() { return delegate.getColumn("correlation_side_chain", DelegatingFloatColumn::new); } /** * Correlation coefficient of electron density for each residue or ligand, * side chain, main chain * * The density correlation coefficient is calculated for each component * from atomic densities of (2Fobs-Fcalc) map - "Robs" and the model * map (Fcalc) - "Rcalc" : * * D_corr = <Robs><Rcalc>/sqrt(<Robs**2><Rcalc**2>) * * where <Robs> is the mean of "observed" densities of atoms of the * component (backbone or side chain). * * <Rcalc> is the mean of "calculated" densities of * component atoms. * * The value of density for some atom from map R(x) is: * * sum_i ( R(xi) * Ratom(xi - xa) ) * Dens = ---------------------------------- * sum_i ( Ratom(xi - xa) ) * * where Ratom(x) is atomic electron density for the x-th grid point. * xa - vector of the centre of atom. * xi - vector of the i-th point of grid. * Sum is taken over all grid points which have distance * from the center of the atom less than the Radius_limit. * For all atoms Radius_limit = 2.5 A. * * Ref: Vaguine, A.A., Richelle, J. & Wodak, S.J. (1999). Acta Cryst. D55,199-205 * @return FloatColumn */ public FloatColumn getCorrelationMainChain() { return delegate.getColumn("correlation_main_chain", DelegatingFloatColumn::new); } /** * Real space R factor of electron density for each component, * residue side chain, or main chain. * * The real space R factor is calculated by the equation * * R_real = [Sum~i (|Dobs - Dcal|)]/[Sum~i (|Dobs + Dcal|)] * * Where: * Dobs is the observed electron density, * Dcal is the calculated electron density, * summation is for all the grid points * * Ref: Branden, C.I. & Jones, T.A. (1990). Nature, 343, 687-689 * @return FloatColumn */ public FloatColumn getRealSpaceR() { return delegate.getColumn("real_space_R", DelegatingFloatColumn::new); } /** * Real space R factor of electron density for each component, * residue side chain, or main chain. * * The real space R factor is calculated by the equation * * R_real = [Sum~i (|Dobs - Dcal|)]/[Sum~i (|Dobs + Dcal|)] * * Where: * Dobs is the observed electron density, * Dcal is the calculated electron density, * summation is for all the grid points * * Ref: Branden, C.I. & Jones, T.A. (1990). Nature, 343, 687-689 * @return FloatColumn */ public FloatColumn getRealSpaceRSideChain() { return delegate.getColumn("real_space_R_side_chain", DelegatingFloatColumn::new); } /** * Real space R factor of electron density for each component, * residue side chain, or main chain. * * The real space R factor is calculated by the equation * * R_real = [Sum~i (|Dobs - Dcal|)]/[Sum~i (|Dobs + Dcal|)] * * Where: * Dobs is the observed electron density, * Dcal is the calculated electron density, * summation is for all the grid points * * Ref: Branden, C.I. & Jones, T.A. (1990). Nature, 343, 687-689 * @return FloatColumn */ public FloatColumn getRealSpaceRMainChain() { return delegate.getColumn("real_space_R_main_chain", DelegatingFloatColumn::new); } /** * The index of connectivity is the product of the (2Fobs-Fcal) electron * density values for the backbone atoms (N, CA and C) divided by the * average value for the structure. Low values (less than 1.0) of this * index indicate breaks in the backbone electron density which may be * due to flexibility of the chain or incorrect tracing. * * connect = [(D(xi)...D(xi))^(1/N)] /<D>_all * * Where: * D(xi) = (2*Fobs - Fcal) * <D>_all is the averaged value of density for the structure. * The product is for N atoms of group. * * Ref: Vaguine, A.A., Richelle, J. & Wodak, S.J. (1999). Acta Cryst. D55,199-205 * @return FloatColumn */ public FloatColumn getConnect() { return delegate.getColumn("connect", DelegatingFloatColumn::new); } /** * The index of density is the product of the (2Fobs-Fcal) electron * density values for the group of atoms divided by the average value * for the structure. Low values (less than 1.0) may be problematic for * model fitting. * * index = [(D(xi)...D(xi))^(1/N)] /<D>_all * * Where : * D(xi) = (2*Fobs - Fcal) * <D>_all is the averaged value of density for the structure. * The product is for N atoms of group. * * Ref: Vaguine, A.A., Richelle, J. & Wodak, S.J. (1999). Acta Cryst. D55,199-205 * @return FloatColumn */ public FloatColumn getDensityIndex() { return delegate.getColumn("density_index", DelegatingFloatColumn::new); } /** * The index of density is the product of the (2Fobs-Fcal) electron * density values for the group of atoms divided by the average value * for the structure. Low values (less than 1.0) may be problematic for * model fitting. * * index = [(D(xi)...D(xi))^(1/N)] /<D>_all * * Where : * D(xi) = (2*Fobs - Fcal) * <D>_all is the averaged value of density for the structure. * The product is for N atoms of group. * * Ref: Vaguine, A.A., Richelle, J. & Wodak, S.J. (1999). Acta Cryst. D55,199-205 * @return FloatColumn */ public FloatColumn getDensityIndexMainChain() { return delegate.getColumn("density_index_main_chain", DelegatingFloatColumn::new); } /** * The index of density is the product of the (2Fobs-Fcal) electron * density values for the group of atoms divided by the average value * for the structure. Low values (less than 1.0) may be problematic for * model fitting. * * index = [(D(xi)...D(xi))^(1/N)] /<D>_all * * Where : * D(xi) = (2*Fobs - Fcal) * <D>_all is the averaged value of density for the structure. * The product is for N atoms of group. * * Ref: Vaguine, A.A., Richelle, J. & Wodak, S.J. (1999). Acta Cryst. D55,199-205 * @return FloatColumn */ public FloatColumn getDensityIndexSideChain() { return delegate.getColumn("density_index_side_chain", DelegatingFloatColumn::new); } /** * The density ratio is similar to the density index, but summation of the * density for the group is used for calculation. * * The ratio of density is the summation of the (2Fobs-Fcal) electron * density values for the group of atoms divided by the average value * for the structure. Low values (less than 0.4) of this ratio may be * problematic for the group. * * * index = [Sum~i D(xi)]/<D>_all * * Where: * * D(xi) = (2*Fobs - Fcal) * <D>_all is the average value of density for the structure. * The summation is for all the atoms of group. * @return FloatColumn */ public FloatColumn getDensityRatio() { return delegate.getColumn("density_ratio", DelegatingFloatColumn::new); } /** * The density ratio is similar to the density index, but summation of the * density for the group is used for calculation. * * The ratio of density is the summation of the (2Fobs-Fcal) electron * density values for the group of atoms divided by the average value * for the structure. Low values (less than 0.4) of this ratio may be * problematic for the group. * * * index = [Sum~i D(xi)]/<D>_all * * Where: * * D(xi) = (2*Fobs - Fcal) * <D>_all is the average value of density for the structure. * The summation is for all the atoms of group. * @return FloatColumn */ public FloatColumn getDensityRatioMainChain() { return delegate.getColumn("density_ratio_main_chain", DelegatingFloatColumn::new); } /** * The density ratio is similar to the density index, but summation of the * density for the group is used for calculation. * * The ratio of density is the summation of the (2Fobs-Fcal) electron * density values for the group of atoms divided by the average value * for the structure. Low values (less than 0.4) of this ratio may be * problematic for the group. * * * index = [Sum~i D(xi)]/<D>_all * * Where: * * D(xi) = (2*Fobs - Fcal) * <D>_all is the average value of density for the structure. * The summation is for all the atoms of group. * @return FloatColumn */ public FloatColumn getDensityRatioSideChain() { return delegate.getColumn("density_ratio_side_chain", DelegatingFloatColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxRefineLsRestrNcs.java000066400000000000000000000050631476632315300324770ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Holds details of NCS restraints in cases where multiple * conditions are provided for each domain. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxRefineLsRestrNcs extends DelegatingCategory { public PdbxRefineLsRestrNcs(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "dom_id": return getDomId(); case "type": return getType(); case "number": return getNumber(); case "rms_dev": return getRmsDev(); case "weight": return getWeight(); default: return new DelegatingColumn(column); } } /** * This data item is a pointer to _struct_ncs_dom.id in the * STRUCT_NCS_DOM category. * @return StrColumn */ public StrColumn getDomId() { return delegate.getColumn("dom_id", DelegatingStrColumn::new); } /** * The type of restraint applied to the domain * specified by _pdbx_refine_ls_restr_ncs.dom_id and in the domains * against which it was restrained. * @return StrColumn */ public StrColumn getType() { return delegate.getColumn("type", DelegatingStrColumn::new); } /** * The number of this type of restraint applied to the domain * specified by _pdbx_refine_ls_restr_ncs.dom_id and in the domains * against which it was restrained. * @return IntColumn */ public IntColumn getNumber() { return delegate.getColumn("number", DelegatingIntColumn::new); } /** * The root-mean-square deviation in restraints for the domain * specified by _pdbx_refine_ls_restr_ncs.dom_id and in the domains * against which it was restrained. * @return FloatColumn */ public FloatColumn getRmsDev() { return delegate.getColumn("rms_dev", DelegatingFloatColumn::new); } /** * The value of the weighting coefficient used in * non-crystalographic restaint in the domain * specified by _pdbx_refine_ls_restr_ncs.dom_id * to equivalent atomic positions in the domains * against which it was restrained. * @return FloatColumn */ public FloatColumn getWeight() { return delegate.getColumn("weight", DelegatingFloatColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxRefineTls.java000066400000000000000000000463721476632315300312070ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the REFINE_TLS category record details about * TLS parameters used in structure refinement. Note that the * intention is primarily to describe directly refined TLS * parameters, although other methods of obtaining TLS parameters * may be covered, see item _pdbx_refine_tls.method */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxRefineTls extends DelegatingCategory { public PdbxRefineTls(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "pdbx_refine_id": return getPdbxRefineId(); case "details": return getDetails(); case "method": return getMethod(); case "origin_x": return getOriginX(); case "origin_y": return getOriginY(); case "origin_z": return getOriginZ(); case "T[1][1]": return getT11(); case "T[1][1]_esd": return getT11Esd(); case "T[1][2]": return getT12(); case "T[1][2]_esd": return getT12Esd(); case "T[1][3]": return getT13(); case "T[1][3]_esd": return getT13Esd(); case "T[2][2]": return getT22(); case "T[2][2]_esd": return getT22Esd(); case "T[2][3]": return getT23(); case "T[2][3]_esd": return getT23Esd(); case "T[3][3]": return getT33(); case "T[3][3]_esd": return getT33Esd(); case "L[1][1]": return getL11(); case "L[1][1]_esd": return getL11Esd(); case "L[1][2]": return getL12(); case "L[1][2]_esd": return getL12Esd(); case "L[1][3]": return getL13(); case "L[1][3]_esd": return getL13Esd(); case "L[2][2]": return getL22(); case "L[2][2]_esd": return getL22Esd(); case "L[2][3]": return getL23(); case "L[2][3]_esd": return getL23Esd(); case "L[3][3]": return getL33(); case "L[3][3]_esd": return getL33Esd(); case "S[1][1]": return getS11(); case "S[1][1]_esd": return getS11Esd(); case "S[1][2]": return getS12(); case "S[1][2]_esd": return getS12Esd(); case "S[1][3]": return getS13(); case "S[1][3]_esd": return getS13Esd(); case "S[2][1]": return getS21(); case "S[2][1]_esd": return getS21Esd(); case "S[2][2]": return getS22(); case "S[2][2]_esd": return getS22Esd(); case "S[2][3]": return getS23(); case "S[2][3]_esd": return getS23Esd(); case "S[3][1]": return getS31(); case "S[3][1]_esd": return getS31Esd(); case "S[3][2]": return getS32(); case "S[3][2]_esd": return getS32Esd(); case "S[3][3]": return getS33(); case "S[3][3]_esd": return getS33Esd(); default: return new DelegatingColumn(column); } } /** * The value of _pdbx_refine_tls.id must uniquely identify a record in * the PDBX_REFINE_TLS list. * Note that this item need not be a number; it can be any unique * identifier. * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * This data item uniquely identifies a refinement within an entry. * _pdbx_refine_tls.pdbx_refine_id can be used to distinguish the results * of joint refinements. * @return StrColumn */ public StrColumn getPdbxRefineId() { return delegate.getColumn("pdbx_refine_id", DelegatingStrColumn::new); } /** * A description of the TLS group, such as a domain name or a * chemical group name. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } /** * The method by which the TLS parameters were obtained. * @return StrColumn */ public StrColumn getMethod() { return delegate.getColumn("method", DelegatingStrColumn::new); } /** * The x coordinate in angstroms of the origin to which the * TLS parameters are referred, specified according to * a set of orthogonal Cartesian axes related to the cell axes as * given in _atom_sites.Cartn_transform_axes. * * If the origin is omitted, it is assumed to be the centre of * reaction of the group, in which case S must be symmetric * @return FloatColumn */ public FloatColumn getOriginX() { return delegate.getColumn("origin_x", DelegatingFloatColumn::new); } /** * The y coordinate in angstroms of the origin to which the * TLS parameters are referred, specified according to * a set of orthogonal Cartesian axes related to the cell axes as * given in _atom_sites.Cartn_transform_axes. * * If the origin is omitted, it is assumed to be the centre of * reaction of the group, in which case S must be symmetric * @return FloatColumn */ public FloatColumn getOriginY() { return delegate.getColumn("origin_y", DelegatingFloatColumn::new); } /** * The z coordinate in angstroms of the origin to which the * TLS parameters are referred, specified according to * a set of orthogonal Cartesian axes related to the cell axes as * given in _atom_sites.Cartn_transform_axes. * * If the origin is omitted, it is assumed to be the centre of * reaction of the group, in which case S must be symmetric * @return FloatColumn */ public FloatColumn getOriginZ() { return delegate.getColumn("origin_z", DelegatingFloatColumn::new); } /** * The elements of the translation tensor T. This should * be given in the same coordinate frame and units as the * corresponding anisotropic displacement parameters. * @return FloatColumn */ public FloatColumn getT11() { return delegate.getColumn("T[1][1]", DelegatingFloatColumn::new); } /** * The estimated standard deviation of _pdbx_refine_tls.T. * @return FloatColumn */ public FloatColumn getT11Esd() { return delegate.getColumn("T[1][1]_esd", DelegatingFloatColumn::new); } /** * The elements of the translation tensor T. This should * be given in the same coordinate frame and units as the * corresponding anisotropic displacement parameters. * @return FloatColumn */ public FloatColumn getT12() { return delegate.getColumn("T[1][2]", DelegatingFloatColumn::new); } /** * The estimated standard deviation of _pdbx_refine_tls.T. * @return FloatColumn */ public FloatColumn getT12Esd() { return delegate.getColumn("T[1][2]_esd", DelegatingFloatColumn::new); } /** * The elements of the translation tensor T. This should * be given in the same coordinate frame and units as the * corresponding anisotropic displacement parameters. * @return FloatColumn */ public FloatColumn getT13() { return delegate.getColumn("T[1][3]", DelegatingFloatColumn::new); } /** * The estimated standard deviation of _pdbx_refine_tls.T. * @return FloatColumn */ public FloatColumn getT13Esd() { return delegate.getColumn("T[1][3]_esd", DelegatingFloatColumn::new); } /** * The elements of the translation tensor T. This should * be given in the same coordinate frame and units as the * corresponding anisotropic displacement parameters. * @return FloatColumn */ public FloatColumn getT22() { return delegate.getColumn("T[2][2]", DelegatingFloatColumn::new); } /** * The estimated standard deviation of _pdbx_refine_tls.T. * @return FloatColumn */ public FloatColumn getT22Esd() { return delegate.getColumn("T[2][2]_esd", DelegatingFloatColumn::new); } /** * The elements of the translation tensor T. This should * be given in the same coordinate frame and units as the * corresponding anisotropic displacement parameters. * @return FloatColumn */ public FloatColumn getT23() { return delegate.getColumn("T[2][3]", DelegatingFloatColumn::new); } /** * The estimated standard deviation of _pdbx_refine_tls.T. * @return FloatColumn */ public FloatColumn getT23Esd() { return delegate.getColumn("T[2][3]_esd", DelegatingFloatColumn::new); } /** * The elements of the translation tensor T. This should * be given in the same coordinate frame and units as the * corresponding anisotropic displacement parameters. * @return FloatColumn */ public FloatColumn getT33() { return delegate.getColumn("T[3][3]", DelegatingFloatColumn::new); } /** * The estimated standard deviation of _pdbx_refine_tls.T. * @return FloatColumn */ public FloatColumn getT33Esd() { return delegate.getColumn("T[3][3]_esd", DelegatingFloatColumn::new); } /** * The elements of the libration tensor L. This should * be given in the same coordinate frame as the * corresponding anisotropic displacement parameters. * @return FloatColumn */ public FloatColumn getL11() { return delegate.getColumn("L[1][1]", DelegatingFloatColumn::new); } /** * The estimated standard deviation of _pdbx_refine_tls.L. * @return FloatColumn */ public FloatColumn getL11Esd() { return delegate.getColumn("L[1][1]_esd", DelegatingFloatColumn::new); } /** * The elements of the libration tensor L. This should * be given in the same coordinate frame as the * corresponding anisotropic displacement parameters. * @return FloatColumn */ public FloatColumn getL12() { return delegate.getColumn("L[1][2]", DelegatingFloatColumn::new); } /** * The estimated standard deviation of _pdbx_refine_tls.L. * @return FloatColumn */ public FloatColumn getL12Esd() { return delegate.getColumn("L[1][2]_esd", DelegatingFloatColumn::new); } /** * The elements of the libration tensor L. This should * be given in the same coordinate frame as the * corresponding anisotropic displacement parameters. * @return FloatColumn */ public FloatColumn getL13() { return delegate.getColumn("L[1][3]", DelegatingFloatColumn::new); } /** * The estimated standard deviation of _pdbx_refine_tls.L. * @return FloatColumn */ public FloatColumn getL13Esd() { return delegate.getColumn("L[1][3]_esd", DelegatingFloatColumn::new); } /** * The elements of the libration tensor L. This should * be given in the same coordinate frame as the * corresponding anisotropic displacement parameters. * @return FloatColumn */ public FloatColumn getL22() { return delegate.getColumn("L[2][2]", DelegatingFloatColumn::new); } /** * The estimated standard deviation of _pdbx_refine_tls.L. * @return FloatColumn */ public FloatColumn getL22Esd() { return delegate.getColumn("L[2][2]_esd", DelegatingFloatColumn::new); } /** * The elements of the libration tensor L. This should * be given in the same coordinate frame as the * corresponding anisotropic displacement parameters. * @return FloatColumn */ public FloatColumn getL23() { return delegate.getColumn("L[2][3]", DelegatingFloatColumn::new); } /** * The estimated standard deviation of _pdbx_refine_tls.L. * @return FloatColumn */ public FloatColumn getL23Esd() { return delegate.getColumn("L[2][3]_esd", DelegatingFloatColumn::new); } /** * The elements of the libration tensor L. This should * be given in the same coordinate frame as the * corresponding anisotropic displacement parameters. * @return FloatColumn */ public FloatColumn getL33() { return delegate.getColumn("L[3][3]", DelegatingFloatColumn::new); } /** * The estimated standard deviation of _pdbx_refine_tls.L. * @return FloatColumn */ public FloatColumn getL33Esd() { return delegate.getColumn("L[3][3]_esd", DelegatingFloatColumn::new); } /** * The elements of the screw-rotation tensor S. This should * be given in the same coordinate frame as the * corresponding anisotropic displacement parameters. * * The trace of S is indeterminate by crystallography, and should * be set to zero. * @return FloatColumn */ public FloatColumn getS11() { return delegate.getColumn("S[1][1]", DelegatingFloatColumn::new); } /** * The estimated standard deviation of _pdbx_refine_tls.S. * @return FloatColumn */ public FloatColumn getS11Esd() { return delegate.getColumn("S[1][1]_esd", DelegatingFloatColumn::new); } /** * The elements of the screw-rotation tensor S. This should * be given in the same coordinate frame as the * corresponding anisotropic displacement parameters. * * If the origin is omitted, it is assumed to be the centre of * reaction of the group, in which case S must be symmetric * @return FloatColumn */ public FloatColumn getS12() { return delegate.getColumn("S[1][2]", DelegatingFloatColumn::new); } /** * The estimated standard deviation of _pdbx_refine_tls.S. * @return FloatColumn */ public FloatColumn getS12Esd() { return delegate.getColumn("S[1][2]_esd", DelegatingFloatColumn::new); } /** * The elements of the screw-rotation tensor S. This should * be given in the same coordinate frame as the * corresponding anisotropic displacement parameters. * * If the origin is omitted, it is assumed to be the centre of * reaction of the group, in which case S must be symmetric * @return FloatColumn */ public FloatColumn getS13() { return delegate.getColumn("S[1][3]", DelegatingFloatColumn::new); } /** * The estimated standard deviation of _pdbx_refine_tls.S. * @return FloatColumn */ public FloatColumn getS13Esd() { return delegate.getColumn("S[1][3]_esd", DelegatingFloatColumn::new); } /** * The elements of the screw-rotation tensor S. This should * be given in the same coordinate frame as the * corresponding anisotropic displacement parameters. * * If the origin is omitted, it is assumed to be the centre of * reaction of the group, in which case S must be symmetric * @return FloatColumn */ public FloatColumn getS21() { return delegate.getColumn("S[2][1]", DelegatingFloatColumn::new); } /** * The estimated standard deviation of _pdbx_refine_tls.S. * @return FloatColumn */ public FloatColumn getS21Esd() { return delegate.getColumn("S[2][1]_esd", DelegatingFloatColumn::new); } /** * The elements of the screw-rotation tensor S. This should * be given in the same coordinate frame as the * corresponding anisotropic displacement parameters. * * The trace of S is indeterminate by crystallography, and should * be set to zero. * @return FloatColumn */ public FloatColumn getS22() { return delegate.getColumn("S[2][2]", DelegatingFloatColumn::new); } /** * The estimated standard deviation of _pdbx_refine_tls.S. * @return FloatColumn */ public FloatColumn getS22Esd() { return delegate.getColumn("S[2][2]_esd", DelegatingFloatColumn::new); } /** * The elements of the screw-rotation tensor S. This should * be given in the same coordinate frame as the * corresponding anisotropic displacement parameters. * * If the origin is omitted, it is assumed to be the centre of * reaction of the group, in which case S must be symmetric * @return FloatColumn */ public FloatColumn getS23() { return delegate.getColumn("S[2][3]", DelegatingFloatColumn::new); } /** * The estimated standard deviation of _pdbx_refine_tls.S. * @return FloatColumn */ public FloatColumn getS23Esd() { return delegate.getColumn("S[2][3]_esd", DelegatingFloatColumn::new); } /** * The elements of the screw-rotation tensor S. This should * be given in the same coordinate frame as the * corresponding anisotropic displacement parameters. * * If the origin is omitted, it is assumed to be the centre of * reaction of the group, in which case S must be symmetric * @return FloatColumn */ public FloatColumn getS31() { return delegate.getColumn("S[3][1]", DelegatingFloatColumn::new); } /** * The estimated standard deviation of _pdbx_refine_tls.S. * @return FloatColumn */ public FloatColumn getS31Esd() { return delegate.getColumn("S[3][1]_esd", DelegatingFloatColumn::new); } /** * The elements of the screw-rotation tensor S. This should * be given in the same coordinate frame as the * corresponding anisotropic displacement parameters. * * If the origin is omitted, it is assumed to be the centre of * reaction of the group, in which case S must be symmetric * @return FloatColumn */ public FloatColumn getS32() { return delegate.getColumn("S[3][2]", DelegatingFloatColumn::new); } /** * The estimated standard deviation of _pdbx_refine_tls.S. * @return FloatColumn */ public FloatColumn getS32Esd() { return delegate.getColumn("S[3][2]_esd", DelegatingFloatColumn::new); } /** * The elements of the screw-rotation tensor S. This should * be given in the same coordinate frame as the * corresponding anisotropic displacement parameters. * * The trace of S is indeterminate by crystallography, and should * be set to zero. * @return FloatColumn */ public FloatColumn getS33() { return delegate.getColumn("S[3][3]", DelegatingFloatColumn::new); } /** * The estimated standard deviation of _pdbx_refine_tls.S. * @return FloatColumn */ public FloatColumn getS33Esd() { return delegate.getColumn("S[3][3]_esd", DelegatingFloatColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxRefineTlsGroup.java000066400000000000000000000154211476632315300322130ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_REFINE_TLS_GROUP category record details about * a fragment of a TLS group. * * Properties of the TLS group are recorded in PDBX_REFINE_TLS */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxRefineTlsGroup extends DelegatingCategory { public PdbxRefineTlsGroup(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "pdbx_refine_id": return getPdbxRefineId(); case "refine_tls_id": return getRefineTlsId(); case "beg_label_asym_id": return getBegLabelAsymId(); case "beg_label_seq_id": return getBegLabelSeqId(); case "beg_auth_asym_id": return getBegAuthAsymId(); case "beg_auth_seq_id": return getBegAuthSeqId(); case "beg_PDB_ins_code": return getBegPDBInsCode(); case "end_label_asym_id": return getEndLabelAsymId(); case "end_label_seq_id": return getEndLabelSeqId(); case "end_auth_asym_id": return getEndAuthAsymId(); case "end_auth_seq_id": return getEndAuthSeqId(); case "end_PDB_ins_code": return getEndPDBInsCode(); case "selection": return getSelection(); case "selection_details": return getSelectionDetails(); default: return new DelegatingColumn(column); } } /** * The value of _pdbx_refine_tls_group.id must uniquely identify * a record in the REFINE_TLS_GROUP list for a particular refinement. * Note that this item need not be a number; it can be any unique * identifier. * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * This data item uniquely identifies a refinement within an entry. * _pdbx_refine_tls_group.pdbx_refine_id can be used to distinguish the results * of joint refinements. * @return StrColumn */ public StrColumn getPdbxRefineId() { return delegate.getColumn("pdbx_refine_id", DelegatingStrColumn::new); } /** * This data item is a pointer to _pdbx_refine_tls.id in the * REFINE_TLS category. * @return StrColumn */ public StrColumn getRefineTlsId() { return delegate.getColumn("refine_tls_id", DelegatingStrColumn::new); } /** * A component of the identifier for the residue at which the * TLS fragment range begins. * * This data item is a pointer to _struct_asym.id in the * STRUCT_ASYM category. * @return StrColumn */ public StrColumn getBegLabelAsymId() { return delegate.getColumn("beg_label_asym_id", DelegatingStrColumn::new); } /** * A component of the identifier for the residue at which the * TLS fragment range begins. * @return IntColumn */ public IntColumn getBegLabelSeqId() { return delegate.getColumn("beg_label_seq_id", DelegatingIntColumn::new); } /** * A component of the identifier for the residue at which the * TLS fragment range begins. * * This data item is a pointer to _atom_site.auth_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getBegAuthAsymId() { return delegate.getColumn("beg_auth_asym_id", DelegatingStrColumn::new); } /** * A component of the identifier for the residue at which the * TLS fragment range begins. * * This data item is a pointer to _atom_site.auth_seq_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getBegAuthSeqId() { return delegate.getColumn("beg_auth_seq_id", DelegatingStrColumn::new); } /** * A component of the identifier for the residue at which the * TLS fragment range begins. * * This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getBegPDBInsCode() { return delegate.getColumn("beg_PDB_ins_code", DelegatingStrColumn::new); } /** * A component of the identifier for the residue at which the * TLS fragment range ends. * * This data item is a pointer to _struct_asym.id in the * STRUCT_ASYM category. * @return StrColumn */ public StrColumn getEndLabelAsymId() { return delegate.getColumn("end_label_asym_id", DelegatingStrColumn::new); } /** * A component of the identifier for the residue at which the * TLS fragment range ends. * @return IntColumn */ public IntColumn getEndLabelSeqId() { return delegate.getColumn("end_label_seq_id", DelegatingIntColumn::new); } /** * A component of the identifier for the residue at which the * TLS fragment range ends. * * This data item is a pointer to _atom_site.auth_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getEndAuthAsymId() { return delegate.getColumn("end_auth_asym_id", DelegatingStrColumn::new); } /** * A component of the identifier for the residue at which the * TLS fragment range ends. * * This data item is a pointer to _atom_site.auth_seq_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getEndAuthSeqId() { return delegate.getColumn("end_auth_seq_id", DelegatingStrColumn::new); } /** * A component of the identifier for the residue at which the * TLS fragment range ends. * * This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getEndPDBInsCode() { return delegate.getColumn("end_PDB_ins_code", DelegatingStrColumn::new); } /** * A qualification of the subset of atoms in the specified * range included in the TLS fragment. * @return StrColumn */ public StrColumn getSelection() { return delegate.getColumn("selection", DelegatingStrColumn::new); } /** * A text description of subset of atoms included * included in the TLS fragment. * @return StrColumn */ public StrColumn getSelectionDetails() { return delegate.getColumn("selection_details", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxReflnSignalBinning.java000066400000000000000000000026151476632315300330150ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * The binning of the per-reflection signal generated by the * software specified by _reflns.pdbx_signal_software_id. * If any reflections have a signal >= to the highest threshold * specified, an additional bin should be inferred to hold them. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxReflnSignalBinning extends DelegatingCategory { public PdbxReflnSignalBinning(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "ordinal": return getOrdinal(); case "upper_threshold": return getUpperThreshold(); default: return new DelegatingColumn(column); } } /** * The ordinal number of the bin, ordered from lowest signal * to highest. * @return IntColumn */ public IntColumn getOrdinal() { return delegate.getColumn("ordinal", DelegatingIntColumn::new); } /** * The upper (exclusive) threshold of the bin. * @return FloatColumn */ public FloatColumn getUpperThreshold() { return delegate.getColumn("upper_threshold", DelegatingFloatColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxReflnsTwin.java000066400000000000000000000136261476632315300314030ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Details decribing crystallographic twinning. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxReflnsTwin extends DelegatingCategory { public PdbxReflnsTwin(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "diffrn_id": return getDiffrnId(); case "crystal_id": return getCrystalId(); case "domain_id": return getDomainId(); case "type": return getType(); case "operator": return getOperator(); case "fraction": return getFraction(); case "mean_I2_over_mean_I_square": return getMeanI2OverMeanISquare(); case "mean_F_square_over_mean_F2": return getMeanFSquareOverMeanF2(); default: return new DelegatingColumn(column); } } /** * The diffraction data set identifier. A reference to * _diffrn.id in category DIFFRN. * @return StrColumn */ public StrColumn getDiffrnId() { return delegate.getColumn("diffrn_id", DelegatingStrColumn::new); } /** * The crystal identifier. A reference to * _exptl_crystal.id in category EXPTL_CRYSTAL. * @return StrColumn */ public StrColumn getCrystalId() { return delegate.getColumn("crystal_id", DelegatingStrColumn::new); } /** * An identifier for the twin domain. * @return StrColumn */ public StrColumn getDomainId() { return delegate.getColumn("domain_id", DelegatingStrColumn::new); } /** * There are two types of twinning: merohedral or hemihedral * non-merohedral or epitaxial * * For merohedral twinning the diffraction patterns from the different domains are * completely superimposable. Hemihedral twinning is a special case of merohedral * twinning. It only involves two distinct domains. Pseudo-merohedral twinning is * a subclass merohedral twinning in which lattice is coincidentally superimposable. * * In the case of non-merohedral or epitaxial twinning the reciprocal * lattices do not superimpose exactly. In this case the diffraction pattern * consists of two (or more) interpenetrating lattices, which can in principle * be separated. * @return StrColumn */ public StrColumn getType() { return delegate.getColumn("type", DelegatingStrColumn::new); } /** * The possible merohedral or hemihedral twinning operators for different * point groups are: * * True point group Twin operation hkl related to * 3 2 along a,b h,-h-k,-l * 2 along a*,b* h+k,-k,-l * 2 along c -h,-k,l * 4 2 along a,b,a*,b* h,-k,-l * 6 2 along a,b,a*,b* h,-h-k,-l * 321 2 along a*,b*,c -h,-k,l * 312 2 along a,b,c -h,-k,l * 23 4 along a,b,c k,-h,l * * References: * Yeates, T.O. (1997) Methods in Enzymology 276, 344-358. Detecting and * Overcoming Crystal Twinning. * * and information from the following on-line sites: * * CNS site http://cns.csb.yale.edu/v1.1/ * CCP4 site http://www.ccp4.ac.uk/dist/html/detwin.html * SHELX site http://shelx.uni-ac.gwdg.de/~rherbst/twin.html * @return StrColumn */ public StrColumn getOperator() { return delegate.getColumn("operator", DelegatingStrColumn::new); } /** * The twin fraction or twin factor represents a quantitative parameter for the * crystal twinning. The value 0 represents no twinning, < 0.5 partial twinning, * = 0.5 for perfect twinning. * @return FloatColumn */ public FloatColumn getFraction() { return delegate.getColumn("fraction", DelegatingFloatColumn::new); } /** * The ideal statistics for twinned crystals. The values calculated with the * acentric data are given below. * * Statistic Untwinned data Perfect twinned data * <I^2>/<I>^2 2.0 1.5 * <F>^2/<F^2> 0.785 0.865 * * References: * Yeates, T.O. (1997) Methods in Enzymology 276, 344-358. Detecting and * Overcoming Crystal Twinning. * * and information from the following on-line sites: * CNS site http://cns.csb.yale.edu/v1.1/ * CCP4 site http://www.ccp4.ac.uk/dist/html/detwin.html * SHELX site http://shelx.uni-ac.gwdg.de/~rherbst/twin.html * @return FloatColumn */ public FloatColumn getMeanI2OverMeanISquare() { return delegate.getColumn("mean_I2_over_mean_I_square", DelegatingFloatColumn::new); } /** * The ideal statistics for twinned crystals. The values calculated with the * acentric data are given below. * * Statistic Untwinned data Perfect twinned data * <I^2>/<I>^2 2.0 1.5 * <F>^2/<F^2> 0.785 0.865 * * References: * Yeates, T.O. (1997) Methods in Enzymology 276, 344-358. Detecting and * Overcoming Crystal Twinning. * * and information from the following on-line sites: * CNS site http://cns.csb.yale.edu/v1.1/ * CCP4 site http://www.ccp4.ac.uk/dist/html/detwin.html * SHELX site http://shelx.uni-ac.gwdg.de/~rherbst/twin.html * @return FloatColumn */ public FloatColumn getMeanFSquareOverMeanF2() { return delegate.getColumn("mean_F_square_over_mean_F2", DelegatingFloatColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxRelatedExpDataSet.java000066400000000000000000000042671476632315300326140ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_RELATED_DATA_SET category record references * to experimental data sets related to the entry. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxRelatedExpDataSet extends DelegatingCategory { public PdbxRelatedExpDataSet(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "ordinal": return getOrdinal(); case "data_reference": return getDataReference(); case "metadata_reference": return getMetadataReference(); case "data_set_type": return getDataSetType(); case "details": return getDetails(); default: return new DelegatingColumn(column); } } /** * Ordinal identifier for each related experimental data set. * @return IntColumn */ public IntColumn getOrdinal() { return delegate.getColumn("ordinal", DelegatingIntColumn::new); } /** * A DOI reference to the related data set. * @return StrColumn */ public StrColumn getDataReference() { return delegate.getColumn("data_reference", DelegatingStrColumn::new); } /** * A DOI reference to the metadata decribing the related data set. * @return StrColumn */ public StrColumn getMetadataReference() { return delegate.getColumn("metadata_reference", DelegatingStrColumn::new); } /** * The type of the experimenatal data set. * @return StrColumn */ public StrColumn getDataSetType() { return delegate.getColumn("data_set_type", DelegatingStrColumn::new); } /** * Additional details describing the content of the related data set and its application to * the current investigation. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } }PdbxRemediationAtomSiteMapping.java000066400000000000000000000231121476632315300344420ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mmpackage org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_REMEDIATION_ATOM_SITE_MAPPING category records * mapping information between selected molecular entities that have been * chemically redefined. The prior and current atom nomenclature is * tabulated in this category. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxRemediationAtomSiteMapping extends DelegatingCategory { public PdbxRemediationAtomSiteMapping(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "group_PDB": return getGroupPDB(); case "label_alt_id": return getLabelAltId(); case "label_asym_id": return getLabelAsymId(); case "label_atom_id": return getLabelAtomId(); case "label_comp_id": return getLabelCompId(); case "label_seq_id": return getLabelSeqId(); case "pdbx_align": return getPdbxAlign(); case "PDB_ins_code": return getPDBInsCode(); case "pre_auth_asym_id": return getPreAuthAsymId(); case "pre_auth_atom_id": return getPreAuthAtomId(); case "pre_auth_comp_id": return getPreAuthCompId(); case "pre_auth_seq_id": return getPreAuthSeqId(); case "pre_PDB_ins_code": return getPrePDBInsCode(); case "pre_group_PDB": return getPreGroupPDB(); case "pre_auth_alt_id": return getPreAuthAltId(); case "pre_pdbx_align": return getPrePdbxAlign(); case "auth_asym_id": return getAuthAsymId(); case "auth_atom_id": return getAuthAtomId(); case "auth_comp_id": return getAuthCompId(); case "auth_seq_id": return getAuthSeqId(); case "auth_alt_id": return getAuthAltId(); case "occupancy": return getOccupancy(); case "pre_occupancy": return getPreOccupancy(); default: return new DelegatingColumn(column); } } /** * The value of pdbx_remediation_atom_site_mapping.id must uniquely identify a record in * the PDBX_REMEDIATION_ATOM_SITE_MAPPING list. * * Note that this item need not be a number; it can be any unique * identifier. * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * The PDB group of atoms to which the atom site belongs. * @return StrColumn */ public StrColumn getGroupPDB() { return delegate.getColumn("group_PDB", DelegatingStrColumn::new); } /** * A component of the atom_site identifier. * * This data item is a pointer to _atom_site.label_alt_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getLabelAltId() { return delegate.getColumn("label_alt_id", DelegatingStrColumn::new); } /** * A component of the atom_site identifier. * * This data item is a pointer to _atom_site.label_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getLabelAsymId() { return delegate.getColumn("label_asym_id", DelegatingStrColumn::new); } /** * A component of the atom_site identifier. * * This data item is a pointer to _atom_site.label_atom_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getLabelAtomId() { return delegate.getColumn("label_atom_id", DelegatingStrColumn::new); } /** * A component of the atom_site identifier. * * This data item is a pointer to _atom_site.label_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getLabelCompId() { return delegate.getColumn("label_comp_id", DelegatingStrColumn::new); } /** * A component of the atom_site identifier. * * This data item is a pointer to _atom_site.label_seq_id in the * ATOM_SITE category. * @return IntColumn */ public IntColumn getLabelSeqId() { return delegate.getColumn("label_seq_id", DelegatingIntColumn::new); } /** * An optional alignment flag. * @return IntColumn */ public IntColumn getPdbxAlign() { return delegate.getColumn("pdbx_align", DelegatingIntColumn::new); } /** * Optional atom_site identifier. * * This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getPDBInsCode() { return delegate.getColumn("PDB_ins_code", DelegatingStrColumn::new); } /** * A component of the prior atom_site identifier. * * This data item corresponds to _atom_site.auth_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getPreAuthAsymId() { return delegate.getColumn("pre_auth_asym_id", DelegatingStrColumn::new); } /** * A component of the prior atom_site identifier. * * This data item corrresponds to _atom_site.auth_atom_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getPreAuthAtomId() { return delegate.getColumn("pre_auth_atom_id", DelegatingStrColumn::new); } /** * A component of the prior atom_site identifier. * * This data item corresponds to _atom_site.auth_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getPreAuthCompId() { return delegate.getColumn("pre_auth_comp_id", DelegatingStrColumn::new); } /** * A component of the prior atom_site identifier. * * This data item corresponds to _atom_site.auth_seq_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getPreAuthSeqId() { return delegate.getColumn("pre_auth_seq_id", DelegatingStrColumn::new); } /** * A component of the prior atom_site identifier. * * This data item corresponds to _atom_site.pdbx_PDB_ins_code in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getPrePDBInsCode() { return delegate.getColumn("pre_PDB_ins_code", DelegatingStrColumn::new); } /** * A component of the prior atom_site identifier. * * This item corresponds to the PDB group of atoms to which the atom site belongs. * @return StrColumn */ public StrColumn getPreGroupPDB() { return delegate.getColumn("pre_group_PDB", DelegatingStrColumn::new); } /** * A component of the prior atom_site identifier. * * This data item is a pointer to _atom_site.label_alt_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getPreAuthAltId() { return delegate.getColumn("pre_auth_alt_id", DelegatingStrColumn::new); } /** * An optional alignment flag. * @return IntColumn */ public IntColumn getPrePdbxAlign() { return delegate.getColumn("pre_pdbx_align", DelegatingIntColumn::new); } /** * A component of the current atom_site identifier. * * This data item corresponds to _atom_site.auth_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthAsymId() { return delegate.getColumn("auth_asym_id", DelegatingStrColumn::new); } /** * A component of the current atom_site identifier. * * This data item corrresponds to _atom_site.auth_atom_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthAtomId() { return delegate.getColumn("auth_atom_id", DelegatingStrColumn::new); } /** * A component of the current atom_site identifier. * * This data item corresponds to _atom_site.auth_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthCompId() { return delegate.getColumn("auth_comp_id", DelegatingStrColumn::new); } /** * A component of the current atom_site identifier. * * This data item corresponds to _atom_site.auth_seq_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthSeqId() { return delegate.getColumn("auth_seq_id", DelegatingStrColumn::new); } /** * A component of the current atom_site identifier labeling alternate locations. * @return StrColumn */ public StrColumn getAuthAltId() { return delegate.getColumn("auth_alt_id", DelegatingStrColumn::new); } /** * The fraction of the atom type present at the current atom site. * @return FloatColumn */ public FloatColumn getOccupancy() { return delegate.getColumn("occupancy", DelegatingFloatColumn::new); } /** * The fraction of the atom type present for the prior atom site. * @return FloatColumn */ public FloatColumn getPreOccupancy() { return delegate.getColumn("pre_occupancy", DelegatingFloatColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxRmchOutlier.java000066400000000000000000000110731476632315300315370ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_RMCH_OUTLIER category list the * residues with torsion angles outside the expected * Ramachandran regions. * * This is a completely derived category. Do not edit. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxRmchOutlier extends DelegatingCategory { public PdbxRmchOutlier(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "model_id": return getModelId(); case "auth_asym_id": return getAuthAsymId(); case "auth_comp_id": return getAuthCompId(); case "auth_seq_id": return getAuthSeqId(); case "auth_PDB_insert_id": return getAuthPDBInsertId(); case "label_asym_id": return getLabelAsymId(); case "label_comp_id": return getLabelCompId(); case "label_seq_id": return getLabelSeqId(); case "phi": return getPhi(); case "psi": return getPsi(); default: return new DelegatingColumn(column); } } /** * The value of _pdbx_rmch_outlier.id must * uniquely identify each item in the PDBX_RMCH_OUTLIER list. * * This is an integer serial number. * @return IntColumn */ public IntColumn getId() { return delegate.getColumn("id", DelegatingIntColumn::new); } /** * The model number for the given residue * @return IntColumn */ public IntColumn getModelId() { return delegate.getColumn("model_id", DelegatingIntColumn::new); } /** * Identifier of the residue * * This data item is a pointer to _atom_site.auth_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthAsymId() { return delegate.getColumn("auth_asym_id", DelegatingStrColumn::new); } /** * Identifier of the residue * * This data item is a pointer to _atom_site.auth_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthCompId() { return delegate.getColumn("auth_comp_id", DelegatingStrColumn::new); } /** * Identifier of the residue * * This data item is a pointer to _atom_site.auth_seq_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthSeqId() { return delegate.getColumn("auth_seq_id", DelegatingStrColumn::new); } /** * Identifier of the residue * * This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthPDBInsertId() { return delegate.getColumn("auth_PDB_insert_id", DelegatingStrColumn::new); } /** * Identifier of the residue. * * This data item is a pointer to _atom_site.label_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getLabelAsymId() { return delegate.getColumn("label_asym_id", DelegatingStrColumn::new); } /** * Identifier of the residue. * * This data item is a pointer to _atom_site.label_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getLabelCompId() { return delegate.getColumn("label_comp_id", DelegatingStrColumn::new); } /** * Identifier of the residue. * * This data item is a pointer to _atom_site.label_seq_id in the * ATOM_SITE category. * @return IntColumn */ public IntColumn getLabelSeqId() { return delegate.getColumn("label_seq_id", DelegatingIntColumn::new); } /** * The phi value that for the residue that lies outside * normal regions of the Rammachandran plot * @return FloatColumn */ public FloatColumn getPhi() { return delegate.getColumn("phi", DelegatingFloatColumn::new); } /** * The Psi value that for the residue that lies outside * of the normal region of the rammachandran plot * @return FloatColumn */ public FloatColumn getPsi() { return delegate.getColumn("psi", DelegatingFloatColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxRmsDevsCovByMonomer.java000066400000000000000000000103531476632315300331650ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_RMS_DEVS_COV_BY_MONOMER record the RMS deviations * covalent geometry for each momoner relative to small molecule crystal * standards. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxRmsDevsCovByMonomer extends DelegatingCategory { public PdbxRmsDevsCovByMonomer(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "model_id": return getModelId(); case "auth_asym_id": return getAuthAsymId(); case "label_asym_id": return getLabelAsymId(); case "label_comp_id": return getLabelCompId(); case "auth_seq_id": return getAuthSeqId(); case "label_seq_id": return getLabelSeqId(); case "rms_bonds": return getRmsBonds(); case "num_bonds": return getNumBonds(); case "rms_angles": return getRmsAngles(); case "num_angles": return getNumAngles(); default: return new DelegatingColumn(column); } } /** * The value of _pdbx_rms_devs_cov_by_monomer.id must uniquely identify * each item in the PDBX_RMS_DEVS_COV_BY_MONOMER list. * This is an integer serial number. * @return IntColumn */ public IntColumn getId() { return delegate.getColumn("id", DelegatingIntColumn::new); } /** * The model number * @return IntColumn */ public IntColumn getModelId() { return delegate.getColumn("model_id", DelegatingIntColumn::new); } /** * This data item is a pointer to _atom_site.auth_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthAsymId() { return delegate.getColumn("auth_asym_id", DelegatingStrColumn::new); } /** * This data item is a pointer to _atom_site.label_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getLabelAsymId() { return delegate.getColumn("label_asym_id", DelegatingStrColumn::new); } /** * This data item is a pointer to _atom_site.label_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getLabelCompId() { return delegate.getColumn("label_comp_id", DelegatingStrColumn::new); } /** * This data item is a pointer to _atom_site.auth_seq_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthSeqId() { return delegate.getColumn("auth_seq_id", DelegatingStrColumn::new); } /** * This data item is a pointer to _atom_site.label_seq_id in the * ATOM_SITE category. * @return IntColumn */ public IntColumn getLabelSeqId() { return delegate.getColumn("label_seq_id", DelegatingIntColumn::new); } /** * RMS deviation for all bonds in this monomer relative to small molecule crystal * standards. * @return FloatColumn */ public FloatColumn getRmsBonds() { return delegate.getColumn("rms_bonds", DelegatingFloatColumn::new); } /** * Total number of bonds in calculation of _pdbx_rms_devs_cov_by_monomer.rms_bonds. * @return IntColumn */ public IntColumn getNumBonds() { return delegate.getColumn("num_bonds", DelegatingIntColumn::new); } /** * RMS deviation for all angles in this monomer relative to small molecule crystal * standards. * @return FloatColumn */ public FloatColumn getRmsAngles() { return delegate.getColumn("rms_angles", DelegatingFloatColumn::new); } /** * Total number of angles in calculation of _pdbx_rms_devs_cov_by_monomer.rms_angles. * @return IntColumn */ public IntColumn getNumAngles() { return delegate.getColumn("num_angles", DelegatingIntColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxRmsDevsCovalent.java000066400000000000000000000147151476632315300323670ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_RMS_DEVS_COVALENT record the summary RMS deviations * for nucleic acid covalent geometry relative to small molecule crystal * standards. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxRmsDevsCovalent extends DelegatingCategory { public PdbxRmsDevsCovalent(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "entry_id": return getEntryId(); case "rms_bonds": return getRmsBonds(); case "num_bonds": return getNumBonds(); case "rms_bonds_base": return getRmsBondsBase(); case "num_bonds_base": return getNumBondsBase(); case "rms_bonds_sugar": return getRmsBondsSugar(); case "num_bonds_sugar": return getNumBondsSugar(); case "rms_bonds_phosphate": return getRmsBondsPhosphate(); case "num_bonds_phosphate": return getNumBondsPhosphate(); case "rms_angles": return getRmsAngles(); case "num_angles": return getNumAngles(); case "rms_angles_base": return getRmsAnglesBase(); case "num_angles_base": return getNumAnglesBase(); case "rms_angles_sugar": return getRmsAnglesSugar(); case "num_angles_sugar": return getNumAnglesSugar(); case "rms_angles_phosphate": return getRmsAnglesPhosphate(); case "num_angles_phosphate": return getNumAnglesPhosphate(); default: return new DelegatingColumn(column); } } /** * Pointer to the entry id. * @return StrColumn */ public StrColumn getEntryId() { return delegate.getColumn("entry_id", DelegatingStrColumn::new); } /** * Total RMS deviation for all bonds in entry relative to small molecule crystal * standards. * @return FloatColumn */ public FloatColumn getRmsBonds() { return delegate.getColumn("rms_bonds", DelegatingFloatColumn::new); } /** * Total number of bonds in calculation of _pdbx_rms_devs_covalent.rms_bonds. * @return IntColumn */ public IntColumn getNumBonds() { return delegate.getColumn("num_bonds", DelegatingIntColumn::new); } /** * Total RMS deviation for all base bonds in entry relative to small molecule crystal * standards. * @return FloatColumn */ public FloatColumn getRmsBondsBase() { return delegate.getColumn("rms_bonds_base", DelegatingFloatColumn::new); } /** * Total number of base bonds in calculation of _pdbx_rms_devs_covalent.rms_bonds_base. * @return IntColumn */ public IntColumn getNumBondsBase() { return delegate.getColumn("num_bonds_base", DelegatingIntColumn::new); } /** * Total RMS deviation for all sugar bonds in entry relative to small molecule crystal * standards. * @return FloatColumn */ public FloatColumn getRmsBondsSugar() { return delegate.getColumn("rms_bonds_sugar", DelegatingFloatColumn::new); } /** * Total number of sugar bonds in calculation of _pdbx_rms_devs_covalent.rms_bonds_sugar. * @return IntColumn */ public IntColumn getNumBondsSugar() { return delegate.getColumn("num_bonds_sugar", DelegatingIntColumn::new); } /** * Total RMS deviation for all phosphate bonds in entry relative to small molecule crystal * standards. * @return FloatColumn */ public FloatColumn getRmsBondsPhosphate() { return delegate.getColumn("rms_bonds_phosphate", DelegatingFloatColumn::new); } /** * Total number of sugar bonds in calculation of _pdbx_rms_devs_covalent.rms_bonds_phosphate. * @return IntColumn */ public IntColumn getNumBondsPhosphate() { return delegate.getColumn("num_bonds_phosphate", DelegatingIntColumn::new); } /** * Total RMS deviation for all angles in entry relative to small molecule crystal * standards. * @return FloatColumn */ public FloatColumn getRmsAngles() { return delegate.getColumn("rms_angles", DelegatingFloatColumn::new); } /** * Total number of angles in calculation of _pdbx_rms_devs_covalent.rms_angles. * @return IntColumn */ public IntColumn getNumAngles() { return delegate.getColumn("num_angles", DelegatingIntColumn::new); } /** * Total RMS deviation for all base angles in entry relative to small molecule crystal * standards. * @return FloatColumn */ public FloatColumn getRmsAnglesBase() { return delegate.getColumn("rms_angles_base", DelegatingFloatColumn::new); } /** * Total number of base angles in calculation of _pdbx_rms_devs_covalent.rms_angles_base. * @return IntColumn */ public IntColumn getNumAnglesBase() { return delegate.getColumn("num_angles_base", DelegatingIntColumn::new); } /** * Total RMS deviation for all sugar angles in entry relative to small molecule crystal * standards. * @return FloatColumn */ public FloatColumn getRmsAnglesSugar() { return delegate.getColumn("rms_angles_sugar", DelegatingFloatColumn::new); } /** * Total number of sugar angles in calculation of _pdbx_rms_devs_covalent.rms_angles_sugar. * @return IntColumn */ public IntColumn getNumAnglesSugar() { return delegate.getColumn("num_angles_sugar", DelegatingIntColumn::new); } /** * Total RMS deviation for all phosphate angles in entry relative to small molecule crystal * standards. * @return FloatColumn */ public FloatColumn getRmsAnglesPhosphate() { return delegate.getColumn("rms_angles_phosphate", DelegatingFloatColumn::new); } /** * Total number of sugar angles in calculation of _pdbx_rms_devs_covalent.rms_angles_phosphate. * @return IntColumn */ public IntColumn getNumAnglesPhosphate() { return delegate.getColumn("num_angles_phosphate", DelegatingIntColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxRobotSystem.java000066400000000000000000000032541476632315300315760ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * The details about each robotic system used to collect data for this * project. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxRobotSystem extends DelegatingCategory { public PdbxRobotSystem(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "model": return getModel(); case "type": return getType(); case "manufacturer": return getManufacturer(); default: return new DelegatingColumn(column); } } /** * Assign a numerical ID to each instrument. * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * The model of the robotic system. * @return StrColumn */ public StrColumn getModel() { return delegate.getColumn("model", DelegatingStrColumn::new); } /** * The type of robotic system used for in the production pathway. * @return StrColumn */ public StrColumn getType() { return delegate.getColumn("type", DelegatingStrColumn::new); } /** * The name of the manufacturer of the robotic system. * @return StrColumn */ public StrColumn getManufacturer() { return delegate.getColumn("manufacturer", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxSGProject.java000066400000000000000000000035111476632315300311400ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_CONTACT_AUTHOR category record details * about the Structural Genomics Project and name and initials * for each Center. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxSGProject extends DelegatingCategory { public PdbxSGProject(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "project_name": return getProjectName(); case "full_name_of_center": return getFullNameOfCenter(); case "initial_of_center": return getInitialOfCenter(); default: return new DelegatingColumn(column); } } /** * A unique integer identifier for this center * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * The value identifies the Structural Genomics project. * @return StrColumn */ public StrColumn getProjectName() { return delegate.getColumn("project_name", DelegatingStrColumn::new); } /** * The value identifies the full name of center. * @return StrColumn */ public StrColumn getFullNameOfCenter() { return delegate.getColumn("full_name_of_center", DelegatingStrColumn::new); } /** * The value identifies the full name of center. * @return StrColumn */ public StrColumn getInitialOfCenter() { return delegate.getColumn("initial_of_center", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxSeqMapDepositorInfo.java000066400000000000000000000040201476632315300331670ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_SEQ_MAP_DEPOSITOR_INFO record the * details about the mapping sample and coordinate sequences. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxSeqMapDepositorInfo extends DelegatingCategory { public PdbxSeqMapDepositorInfo(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "entity_id": return getEntityId(); case "auth_asym_id": return getAuthAsymId(); case "one_letter_code": return getOneLetterCode(); case "one_letter_code_mod": return getOneLetterCodeMod(); default: return new DelegatingColumn(column); } } /** * This data item is a pointer to _entity_poly.entity_id in the ENTITY_POLY category. * @return StrColumn */ public StrColumn getEntityId() { return delegate.getColumn("entity_id", DelegatingStrColumn::new); } /** * This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthAsymId() { return delegate.getColumn("auth_asym_id", DelegatingStrColumn::new); } /** * Coordinate sequence expressed as string of one-letter residue codes. * @return StrColumn */ public StrColumn getOneLetterCode() { return delegate.getColumn("one_letter_code", DelegatingStrColumn::new); } /** * Coordinate sequence expressed as string of one-letter residue codes with * nonstandard residues expressed as 3-letter codes in parentheses. * @return StrColumn */ public StrColumn getOneLetterCodeMod() { return delegate.getColumn("one_letter_code_mod", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxSequenceAnnotation.java000066400000000000000000000022401476632315300331010ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * PDBX_SEQUENCE_ANNOTATION holds internal details about molecular sequences * described in the context of PDB chains. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxSequenceAnnotation extends DelegatingCategory { public PdbxSequenceAnnotation(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "pdb_chain_id": return getPdbChainId(); case "ncbi_taxid": return getNcbiTaxid(); default: return new DelegatingColumn(column); } } /** * PDB chain ID. * @return StrColumn */ public StrColumn getPdbChainId() { return delegate.getColumn("pdb_chain_id", DelegatingStrColumn::new); } /** * NCBI TaxID * @return StrColumn */ public StrColumn getNcbiTaxid() { return delegate.getColumn("ncbi_taxid", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxSequencePattern.java000066400000000000000000000042131476632315300324060ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_SEQUENCE_PATTERN category record * the number of occurences of common step sequence patterns * (e.g. AA, CG, AT). */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxSequencePattern extends DelegatingCategory { public PdbxSequencePattern(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "label_asym_id": return getLabelAsymId(); case "auth_asym_id": return getAuthAsymId(); case "pattern_count": return getPatternCount(); case "sequence_pattern": return getSequencePattern(); default: return new DelegatingColumn(column); } } /** * The identifier of the asym_id of the strand containing * the sequence pattern. * * This data item is a pointer to _atom_site.label_asym_id * in the ATOM_SITE category. * @return StrColumn */ public StrColumn getLabelAsymId() { return delegate.getColumn("label_asym_id", DelegatingStrColumn::new); } /** * The identifier of the author asym_id of the strand containing * the sequence pattern. * * This data item is a pointer to _atom_site.auth_asym_id * in the ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthAsymId() { return delegate.getColumn("auth_asym_id", DelegatingStrColumn::new); } /** * Number of occurences of the sequence pattern within the * named strand. * @return IntColumn */ public IntColumn getPatternCount() { return delegate.getColumn("pattern_count", DelegatingIntColumn::new); } /** * Sequence singlet or doublet. * @return StrColumn */ public StrColumn getSequencePattern() { return delegate.getColumn("sequence_pattern", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxSequenceRange.java000066400000000000000000000165231476632315300320340ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_SEQUENCE_RANGE category identify the * beginning and ending points of polypeptide sequence segments. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxSequenceRange extends DelegatingCategory { public PdbxSequenceRange(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "beg_label_alt_id": return getBegLabelAltId(); case "beg_label_asym_id": return getBegLabelAsymId(); case "beg_label_comp_id": return getBegLabelCompId(); case "beg_label_seq_id": return getBegLabelSeqId(); case "beg_auth_asym_id": return getBegAuthAsymId(); case "beg_auth_comp_id": return getBegAuthCompId(); case "beg_auth_seq_id": return getBegAuthSeqId(); case "seq_range_id": return getSeqRangeId(); case "end_label_alt_id": return getEndLabelAltId(); case "end_label_asym_id": return getEndLabelAsymId(); case "end_label_comp_id": return getEndLabelCompId(); case "end_label_seq_id": return getEndLabelSeqId(); case "end_auth_asym_id": return getEndAuthAsymId(); case "end_auth_comp_id": return getEndAuthCompId(); case "end_auth_seq_id": return getEndAuthSeqId(); default: return new DelegatingColumn(column); } } /** * A component of the identifier for the monomer at which this * segment of the sequence range begins. * * This data item is a pointer to _atom_sites_alt.id in the * ATOM_SITES_ALT category. * @return StrColumn */ public StrColumn getBegLabelAltId() { return delegate.getColumn("beg_label_alt_id", DelegatingStrColumn::new); } /** * A component of the identifier for the monomer at which this * segment of the sequence range begins. * * This data item is a pointer to _atom_site.label_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getBegLabelAsymId() { return delegate.getColumn("beg_label_asym_id", DelegatingStrColumn::new); } /** * A component of the identifier for the monomer at which this * segment of the sequence range begins. * * This data item is a pointer to _atom_site.label_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getBegLabelCompId() { return delegate.getColumn("beg_label_comp_id", DelegatingStrColumn::new); } /** * A component of the identifier for the monomer at which this * segment of the sequence range begins. * * This data item is a pointer to _atom_site.label_seq_id in the * ATOM_SITE category. * @return IntColumn */ public IntColumn getBegLabelSeqId() { return delegate.getColumn("beg_label_seq_id", DelegatingIntColumn::new); } /** * A component of the identifier for the monomer at which this * segment of the sequence range begins. * * This data item is a pointer to _atom_site.auth_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getBegAuthAsymId() { return delegate.getColumn("beg_auth_asym_id", DelegatingStrColumn::new); } /** * A component of the identifier for the monomer at which this * segment of the sequence range begins. * * This data item is a pointer to _atom_site.auth_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getBegAuthCompId() { return delegate.getColumn("beg_auth_comp_id", DelegatingStrColumn::new); } /** * A component of the identifier for the monomer at which this * segment of the sequence range begins. * * This data item is a pointer to _atom_site.auth_seq_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getBegAuthSeqId() { return delegate.getColumn("beg_auth_seq_id", DelegatingStrColumn::new); } /** * This data item is an identifier for a sequence range. * @return StrColumn */ public StrColumn getSeqRangeId() { return delegate.getColumn("seq_range_id", DelegatingStrColumn::new); } /** * A component of the identifier for the monomer at which this * segment of the sequence range ends. * * This data item is a pointer to _atom_sites_alt.id in the * ATOM_SITES_ALT category. * @return StrColumn */ public StrColumn getEndLabelAltId() { return delegate.getColumn("end_label_alt_id", DelegatingStrColumn::new); } /** * A component of the identifier for the monomer at which this * segment of the sequence range ends. * * This data item is a pointer to _atom_site.label_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getEndLabelAsymId() { return delegate.getColumn("end_label_asym_id", DelegatingStrColumn::new); } /** * A component of the identifier for the monomer at which this * segment of the sequence range ends. * * This data item is a pointer to _atom_site.label_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getEndLabelCompId() { return delegate.getColumn("end_label_comp_id", DelegatingStrColumn::new); } /** * A component of the identifier for the monomer at which this * segment of the sequence range ends. * * This data item is a pointer to _atom_site.label_seq_id in the * ATOM_SITE category. * @return IntColumn */ public IntColumn getEndLabelSeqId() { return delegate.getColumn("end_label_seq_id", DelegatingIntColumn::new); } /** * A component of the identifier for the monomer at which this * segment of the sequence range ends. * * This data item is a pointer to _atom_site.auth_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getEndAuthAsymId() { return delegate.getColumn("end_auth_asym_id", DelegatingStrColumn::new); } /** * A component of the identifier for the monomer at which this * segment of the sequence range ends. * * This data item is a pointer to _atom_site.auth_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getEndAuthCompId() { return delegate.getColumn("end_auth_comp_id", DelegatingStrColumn::new); } /** * A component of the identifier for the monomer at which this * segment of the sequence range ends. * * This data item is a pointer to _atom_site.auth_seq_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getEndAuthSeqId() { return delegate.getColumn("end_auth_seq_id", DelegatingStrColumn::new); } }PdbxSerialCrystallographyDataReduction.java000066400000000000000000000120751476632315300362240ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mmpackage org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_SERIAL_CRYSTALLOGRAPHY_DATA_REDUCTION category record * details about data processing that are unique to XFEL experiments. * These will compliment data recorded in category pdbx_diffrn_merge_stat. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxSerialCrystallographyDataReduction extends DelegatingCategory { public PdbxSerialCrystallographyDataReduction(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "diffrn_id": return getDiffrnId(); case "frames_total": return getFramesTotal(); case "xfel_pulse_events": return getXfelPulseEvents(); case "frame_hits": return getFrameHits(); case "crystal_hits": return getCrystalHits(); case "droplet_hits": return getDropletHits(); case "frames_failed_index": return getFramesFailedIndex(); case "frames_indexed": return getFramesIndexed(); case "lattices_indexed": return getLatticesIndexed(); case "xfel_run_numbers": return getXfelRunNumbers(); case "lattices_merged": return getLatticesMerged(); default: return new DelegatingColumn(column); } } /** * The data item is a pointer to _diffrn.id in the DIFFRN * category. * @return StrColumn */ public StrColumn getDiffrnId() { return delegate.getColumn("diffrn_id", DelegatingStrColumn::new); } /** * The total number of data frames collected for this * data set. * @return IntColumn */ public IntColumn getFramesTotal() { return delegate.getColumn("frames_total", DelegatingIntColumn::new); } /** * For FEL experiments, the number of pulse events in the dataset. * @return IntColumn */ public IntColumn getXfelPulseEvents() { return delegate.getColumn("xfel_pulse_events", DelegatingIntColumn::new); } /** * For experiments in which samples are provided in a * continuous stream, the total number of data frames collected * in which the sample was hit. * @return IntColumn */ public IntColumn getFrameHits() { return delegate.getColumn("frame_hits", DelegatingIntColumn::new); } /** * For experiments in which samples are provided in a * continuous stream, the total number of frames collected * in which the crystal was hit. * @return IntColumn */ public IntColumn getCrystalHits() { return delegate.getColumn("crystal_hits", DelegatingIntColumn::new); } /** * For experiments in which samples are provided in a * continuous stream, the total number of frames collected * in which a droplet was hit. * @return IntColumn */ public IntColumn getDropletHits() { return delegate.getColumn("droplet_hits", DelegatingIntColumn::new); } /** * For experiments in which samples are provided in a * continuous stream, the total number of data frames collected * that contained a "hit" but failed to index. * @return IntColumn */ public IntColumn getFramesFailedIndex() { return delegate.getColumn("frames_failed_index", DelegatingIntColumn::new); } /** * For experiments in which samples are provided in a * continuous stream, the total number of data frames collected * that were indexed. * @return IntColumn */ public IntColumn getFramesIndexed() { return delegate.getColumn("frames_indexed", DelegatingIntColumn::new); } /** * For experiments in which samples are provided in a * continuous stream, the total number of lattices indexed. * @return IntColumn */ public IntColumn getLatticesIndexed() { return delegate.getColumn("lattices_indexed", DelegatingIntColumn::new); } /** * For FEL experiments, in which data collection was performed * in batches, indicates which subset of the data collected * were used in producing this dataset. * @return StrColumn */ public StrColumn getXfelRunNumbers() { return delegate.getColumn("xfel_run_numbers", DelegatingStrColumn::new); } /** * For experiments in which samples are provided in a * continuous stream, the total number of crystal lattices * that were merged in the final dataset. Can be * less than frames_indexed depending on filtering during merging or * can be more than frames_indexed if there are multiple lattices. * per frame. * @return IntColumn */ public IntColumn getLatticesMerged() { return delegate.getColumn("lattices_merged", DelegatingIntColumn::new); } }PdbxSerialCrystallographyMeasurement.java000066400000000000000000000105171476632315300357620ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mmpackage org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_SERIAL_CRYSTALLOGRAPHY_MEASUREMENT category record * details the beam that is impinging on the sample */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxSerialCrystallographyMeasurement extends DelegatingCategory { public PdbxSerialCrystallographyMeasurement(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "diffrn_id": return getDiffrnId(); case "pulse_energy": return getPulseEnergy(); case "pulse_duration": return getPulseDuration(); case "xfel_pulse_repetition_rate": return getXfelPulseRepetitionRate(); case "pulse_photon_energy": return getPulsePhotonEnergy(); case "photons_per_pulse": return getPhotonsPerPulse(); case "source_size": return getSourceSize(); case "source_distance": return getSourceDistance(); case "focal_spot_size": return getFocalSpotSize(); case "collimation": return getCollimation(); case "collection_time_total": return getCollectionTimeTotal(); default: return new DelegatingColumn(column); } } /** * The data item is a pointer to _diffrn.id in the DIFFRN * category. * @return StrColumn */ public StrColumn getDiffrnId() { return delegate.getColumn("diffrn_id", DelegatingStrColumn::new); } /** * The energy/pulse of the X-ray pulse impacting the sample measured in microjoules. * @return FloatColumn */ public FloatColumn getPulseEnergy() { return delegate.getColumn("pulse_energy", DelegatingFloatColumn::new); } /** * The average duration (femtoseconds) * of the pulse energy measured at the sample. * @return FloatColumn */ public FloatColumn getPulseDuration() { return delegate.getColumn("pulse_duration", DelegatingFloatColumn::new); } /** * For FEL experiments, the pulse repetition rate measured in cycles per seconds. * @return FloatColumn */ public FloatColumn getXfelPulseRepetitionRate() { return delegate.getColumn("xfel_pulse_repetition_rate", DelegatingFloatColumn::new); } /** * The photon energy of the X-ray pulse measured in KeV. * @return FloatColumn */ public FloatColumn getPulsePhotonEnergy() { return delegate.getColumn("pulse_photon_energy", DelegatingFloatColumn::new); } /** * The photons per pulse measured in (tera photons (10^(12)^)/pulse units). * @return FloatColumn */ public FloatColumn getPhotonsPerPulse() { return delegate.getColumn("photons_per_pulse", DelegatingFloatColumn::new); } /** * The dimension of the source beam measured at the source (micrometres squared). * @return FloatColumn */ public FloatColumn getSourceSize() { return delegate.getColumn("source_size", DelegatingFloatColumn::new); } /** * The distance from source to the sample along the optical axis (metres). * @return FloatColumn */ public FloatColumn getSourceDistance() { return delegate.getColumn("source_distance", DelegatingFloatColumn::new); } /** * The focal spot size of the beam * impinging on the sample (micrometres squared). * @return FloatColumn */ public FloatColumn getFocalSpotSize() { return delegate.getColumn("focal_spot_size", DelegatingFloatColumn::new); } /** * The collimation or type of focusing optics applied to the radiation. * @return StrColumn */ public StrColumn getCollimation() { return delegate.getColumn("collimation", DelegatingStrColumn::new); } /** * The total number of hours required to measure this data set. * @return FloatColumn */ public FloatColumn getCollectionTimeTotal() { return delegate.getColumn("collection_time_total", DelegatingFloatColumn::new); } }PdbxSerialCrystallographySampleDelivery.java000066400000000000000000000032311476632315300364150ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mmpackage org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_SERIAL_CRYSTALLOGRAPHY_SAMPLE_DELIVERY category * record general details about the sample delivery */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxSerialCrystallographySampleDelivery extends DelegatingCategory { public PdbxSerialCrystallographySampleDelivery(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "diffrn_id": return getDiffrnId(); case "description": return getDescription(); case "method": return getMethod(); default: return new DelegatingColumn(column); } } /** * The data item is a pointer to _diffrn.id in the DIFFRN * category. * @return StrColumn */ public StrColumn getDiffrnId() { return delegate.getColumn("diffrn_id", DelegatingStrColumn::new); } /** * The description of the mechanism by which the specimen in placed in the path * of the source. * @return StrColumn */ public StrColumn getDescription() { return delegate.getColumn("description", DelegatingStrColumn::new); } /** * The description of the mechanism by which the specimen in placed in the path * of the source. * @return StrColumn */ public StrColumn getMethod() { return delegate.getColumn("method", DelegatingStrColumn::new); } }PdbxSerialCrystallographySampleDeliveryFixedTarget.java000066400000000000000000000110151476632315300405430ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mmpackage org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_SERIAL_CRYSTALLOGRAPHY_SAMPLE_DELIVERY_FIXED_TARGET * category record details about sample delivery using a fixed taget. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxSerialCrystallographySampleDeliveryFixedTarget extends DelegatingCategory { public PdbxSerialCrystallographySampleDeliveryFixedTarget(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "diffrn_id": return getDiffrnId(); case "description": return getDescription(); case "sample_holding": return getSampleHolding(); case "support_base": return getSupportBase(); case "sample_unit_size": return getSampleUnitSize(); case "crystals_per_unit": return getCrystalsPerUnit(); case "sample_solvent": return getSampleSolvent(); case "sample_dehydration_prevention": return getSampleDehydrationPrevention(); case "motion_control": return getMotionControl(); case "velocity_horizontal": return getVelocityHorizontal(); case "velocity_vertical": return getVelocityVertical(); case "details": return getDetails(); default: return new DelegatingColumn(column); } } /** * The data item is a pointer to _diffrn.id in the DIFFRN * category. * @return StrColumn */ public StrColumn getDiffrnId() { return delegate.getColumn("diffrn_id", DelegatingStrColumn::new); } /** * For a fixed target sample, a description of sample preparation * @return StrColumn */ public StrColumn getDescription() { return delegate.getColumn("description", DelegatingStrColumn::new); } /** * For a fixed target sample, mechanism to hold sample in the beam * @return StrColumn */ public StrColumn getSampleHolding() { return delegate.getColumn("sample_holding", DelegatingStrColumn::new); } /** * Type of base holding the support * @return StrColumn */ public StrColumn getSupportBase() { return delegate.getColumn("support_base", DelegatingStrColumn::new); } /** * Size of pore in grid supporting sample. Diameter or length in micrometres, * e.g. pore diameter * @return FloatColumn */ public FloatColumn getSampleUnitSize() { return delegate.getColumn("sample_unit_size", DelegatingFloatColumn::new); } /** * The number of crystals per dropplet or pore in fixed target * @return IntColumn */ public IntColumn getCrystalsPerUnit() { return delegate.getColumn("crystals_per_unit", DelegatingIntColumn::new); } /** * The sample solution content and concentration * @return StrColumn */ public StrColumn getSampleSolvent() { return delegate.getColumn("sample_solvent", DelegatingStrColumn::new); } /** * Method to prevent dehydration of sample * @return StrColumn */ public StrColumn getSampleDehydrationPrevention() { return delegate.getColumn("sample_dehydration_prevention", DelegatingStrColumn::new); } /** * Device used to control movement of the fixed sample * @return StrColumn */ public StrColumn getMotionControl() { return delegate.getColumn("motion_control", DelegatingStrColumn::new); } /** * Velocity of sample horizontally relative to a perpendicular beam in millimetres/second * @return FloatColumn */ public FloatColumn getVelocityHorizontal() { return delegate.getColumn("velocity_horizontal", DelegatingFloatColumn::new); } /** * Velocity of sample vertically relative to a perpendicular beam in millimetres/second * @return FloatColumn */ public FloatColumn getVelocityVertical() { return delegate.getColumn("velocity_vertical", DelegatingFloatColumn::new); } /** * Any details pertinent to the fixed sample target * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } }PdbxSerialCrystallographySampleDeliveryInjection.java000066400000000000000000000123621476632315300402650ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mmpackage org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_SERIAL_CRYSTALLOGRAPHY_SAMPLE_DELIVERY_INJECTION * category record details about sample delivery by injection */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxSerialCrystallographySampleDeliveryInjection extends DelegatingCategory { public PdbxSerialCrystallographySampleDeliveryInjection(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "diffrn_id": return getDiffrnId(); case "description": return getDescription(); case "injector_diameter": return getInjectorDiameter(); case "injector_temperature": return getInjectorTemperature(); case "injector_pressure": return getInjectorPressure(); case "flow_rate": return getFlowRate(); case "carrier_solvent": return getCarrierSolvent(); case "crystal_concentration": return getCrystalConcentration(); case "preparation": return getPreparation(); case "power_by": return getPowerBy(); case "injector_nozzle": return getInjectorNozzle(); case "jet_diameter": return getJetDiameter(); case "filter_size": return getFilterSize(); default: return new DelegatingColumn(column); } } /** * The data item is a pointer to _diffrn.id in the DIFFRN * category. * @return StrColumn */ public StrColumn getDiffrnId() { return delegate.getColumn("diffrn_id", DelegatingStrColumn::new); } /** * For continuous sample flow experiments, a description of the injector used * to move the sample into the beam. * @return StrColumn */ public StrColumn getDescription() { return delegate.getColumn("description", DelegatingStrColumn::new); } /** * For continuous sample flow experiments, the diameter of the * injector in micrometres. * @return FloatColumn */ public FloatColumn getInjectorDiameter() { return delegate.getColumn("injector_diameter", DelegatingFloatColumn::new); } /** * For continuous sample flow experiments, the temperature in * Kelvins of the speciman injected. This may be different from * the temperature of the sample. * @return FloatColumn */ public FloatColumn getInjectorTemperature() { return delegate.getColumn("injector_temperature", DelegatingFloatColumn::new); } /** * For continuous sample flow experiments, the mean pressure * in kilopascals at which the sample is injected into the beam. * @return FloatColumn */ public FloatColumn getInjectorPressure() { return delegate.getColumn("injector_pressure", DelegatingFloatColumn::new); } /** * For continuous sample flow experiments, the flow rate of * solution being injected measured in ul/min. * @return FloatColumn */ public FloatColumn getFlowRate() { return delegate.getColumn("flow_rate", DelegatingFloatColumn::new); } /** * For continuous sample flow experiments, the carrier buffer used * to move the sample into the beam. Should include protein * concentration. * @return StrColumn */ public StrColumn getCarrierSolvent() { return delegate.getColumn("carrier_solvent", DelegatingStrColumn::new); } /** * For continuous sample flow experiments, the concentration of * crystals in the solution being injected. * * The concentration is measured in million crystals/ml. * @return FloatColumn */ public FloatColumn getCrystalConcentration() { return delegate.getColumn("crystal_concentration", DelegatingFloatColumn::new); } /** * Details of crystal growth and preparation of the crystals * @return StrColumn */ public StrColumn getPreparation() { return delegate.getColumn("preparation", DelegatingStrColumn::new); } /** * Sample deliver driving force, e.g. Gas, Electronic Potential * @return StrColumn */ public StrColumn getPowerBy() { return delegate.getColumn("power_by", DelegatingStrColumn::new); } /** * The type of nozzle to deliver and focus sample jet * @return StrColumn */ public StrColumn getInjectorNozzle() { return delegate.getColumn("injector_nozzle", DelegatingStrColumn::new); } /** * Diameter in micrometres of jet stream of sample delivery * @return FloatColumn */ public FloatColumn getJetDiameter() { return delegate.getColumn("jet_diameter", DelegatingFloatColumn::new); } /** * The size of filter in micrometres in filtering crystals * @return FloatColumn */ public FloatColumn getFilterSize() { return delegate.getColumn("filter_size", DelegatingFloatColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxSiftsUnpSegments.java000066400000000000000000000105441476632315300325650ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * pdbx_sifts_unp_segments describes residue-range based cross-references specific to UniProt. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxSiftsUnpSegments extends DelegatingCategory { public PdbxSiftsUnpSegments(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "entity_id": return getEntityId(); case "asym_id": return getAsymId(); case "unp_acc": return getUnpAcc(); case "segment_id": return getSegmentId(); case "instance_id": return getInstanceId(); case "unp_start": return getUnpStart(); case "unp_end": return getUnpEnd(); case "seq_id_start": return getSeqIdStart(); case "seq_id_end": return getSeqIdEnd(); case "best_mapping": return getBestMapping(); case "identity": return getIdentity(); default: return new DelegatingColumn(column); } } /** * This data item is a pointer to _entity_poly_seq.entity_id in the * ENTITY_POLY_SEQ category. * @return StrColumn */ public StrColumn getEntityId() { return delegate.getColumn("entity_id", DelegatingStrColumn::new); } /** * This data item is a pointer to _struct_asym.id in the * STRUCT_ASYM category. * @return StrColumn */ public StrColumn getAsymId() { return delegate.getColumn("asym_id", DelegatingStrColumn::new); } /** * The UniProt accession code related to the SIFTS segment mapping. * @return StrColumn */ public StrColumn getUnpAcc() { return delegate.getColumn("unp_acc", DelegatingStrColumn::new); } /** * The UniProt segment defined by the external database. * @return IntColumn */ public IntColumn getSegmentId() { return delegate.getColumn("segment_id", DelegatingIntColumn::new); } /** * The UniProt instance identifier. * @return IntColumn */ public IntColumn getInstanceId() { return delegate.getColumn("instance_id", DelegatingIntColumn::new); } /** * The sequence position in the related UniProt entry * at which the mapping alignment begins. * @return IntColumn */ public IntColumn getUnpStart() { return delegate.getColumn("unp_start", DelegatingIntColumn::new); } /** * The sequence position in the related UniProt entry * at which the mapping alignment ends. * @return IntColumn */ public IntColumn getUnpEnd() { return delegate.getColumn("unp_end", DelegatingIntColumn::new); } /** * The sequence position in the entity or biological unit described * in the data block at which the UniProt alignment begins. * @return IntColumn */ public IntColumn getSeqIdStart() { return delegate.getColumn("seq_id_start", DelegatingIntColumn::new); } /** * The sequence position in the entity or biological unit described * in the data block at which the UniProt alignment ends. * * This data item is a pointer to _entity_poly_seq.num in the * ENTITY_POLY_SEQ category. * @return IntColumn */ public IntColumn getSeqIdEnd() { return delegate.getColumn("seq_id_end", DelegatingIntColumn::new); } /** * This code indicates whether the SIFTS UniProt accession and residue range was the best-scoring * sequence match. * @return StrColumn */ public StrColumn getBestMapping() { return delegate.getColumn("best_mapping", DelegatingStrColumn::new); } /** * The identity score reports on the sequence identity for the sequence defined by the entity start and end range * compared to the sequence defined by start and end range of the related UniProt accession. * @return FloatColumn */ public FloatColumn getIdentity() { return delegate.getColumn("identity", DelegatingFloatColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxSiftsXrefDb.java000066400000000000000000000155631476632315300314750ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * pdbx_sifts_xref_db describes residue-level cross-references to external databases. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxSiftsXrefDb extends DelegatingCategory { public PdbxSiftsXrefDb(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "entity_id": return getEntityId(); case "asym_id": return getAsymId(); case "seq_id_ordinal": return getSeqIdOrdinal(); case "seq_id": return getSeqId(); case "mon_id": return getMonId(); case "mon_id_one_letter_code": return getMonIdOneLetterCode(); case "unp_res": return getUnpRes(); case "unp_num": return getUnpNum(); case "unp_acc": return getUnpAcc(); case "unp_segment_id": return getUnpSegmentId(); case "unp_instance_id": return getUnpInstanceId(); case "res_type": return getResType(); case "observed": return getObserved(); case "mh_id": return getMhId(); case "xref_db_name": return getXrefDbName(); case "xref_db_acc": return getXrefDbAcc(); case "xref_domain_name": return getXrefDomainName(); case "xref_db_segment_id": return getXrefDbSegmentId(); case "xref_db_instance_id": return getXrefDbInstanceId(); default: return new DelegatingColumn(column); } } /** * This data item is a pointer to _entity.id in the ENTITY category. * @return StrColumn */ public StrColumn getEntityId() { return delegate.getColumn("entity_id", DelegatingStrColumn::new); } /** * This data item is a pointer to _struct_asym.id in the * STRUCT_ASYM category. * @return StrColumn */ public StrColumn getAsymId() { return delegate.getColumn("asym_id", DelegatingStrColumn::new); } /** * The value of pdbx_sifts_xref_db.seq_id_ordinal identifies a distinct residue specific cross-reference record * in the _pdbx_sifts_xref_db category. * @return IntColumn */ public IntColumn getSeqIdOrdinal() { return delegate.getColumn("seq_id_ordinal", DelegatingIntColumn::new); } /** * This data item is an effective pointer to _entity_poly_seq.num in the * ENTITY_POLY_SEQ category. * @return IntColumn */ public IntColumn getSeqId() { return delegate.getColumn("seq_id", DelegatingIntColumn::new); } /** * This data item is an effective pointer to _entity_poly_seq.mon_id. * @return StrColumn */ public StrColumn getMonId() { return delegate.getColumn("mon_id", DelegatingStrColumn::new); } /** * Describes the standard polymer component of _pdbx_sifts_xref_db.mon_id as one-letter code * @return StrColumn */ public StrColumn getMonIdOneLetterCode() { return delegate.getColumn("mon_id_one_letter_code", DelegatingStrColumn::new); } /** * Describes the residue type, in one-letter code, at the corresponding residue position * of the related UniProt match * @return StrColumn */ public StrColumn getUnpRes() { return delegate.getColumn("unp_res", DelegatingStrColumn::new); } /** * The sequence position of the UniProt entry that corresponds * to the residue mapping. * @return IntColumn */ public IntColumn getUnpNum() { return delegate.getColumn("unp_num", DelegatingIntColumn::new); } /** * The UniProt accession code for the mapped entry * @return StrColumn */ public StrColumn getUnpAcc() { return delegate.getColumn("unp_acc", DelegatingStrColumn::new); } /** * The pdbx_sifts_xref_db UniProt segment ID refers to the distinct contiguous residue-range segments with a * UniProt residue mapping. * @return IntColumn */ public IntColumn getUnpSegmentId() { return delegate.getColumn("unp_segment_id", DelegatingIntColumn::new); } /** * The pdbx_sifts_xref_db UniProt instance ID refers to distinct UniProt residue mappings for a given * position (i.e. the same segment, residue, asym, & entity). * @return IntColumn */ public IntColumn getUnpInstanceId() { return delegate.getColumn("unp_instance_id", DelegatingIntColumn::new); } /** * A description of the difference between the entity sequence position * residue type and that in the mapped UniProt entry. * @return StrColumn */ public StrColumn getResType() { return delegate.getColumn("res_type", DelegatingStrColumn::new); } /** * Describes whether or not a reside has atomic coordinates in the corresponding model. * @return StrColumn */ public StrColumn getObserved() { return delegate.getColumn("observed", DelegatingStrColumn::new); } /** * An index value corresponding to the instance of microheterogeneity per residue * @return IntColumn */ public IntColumn getMhId() { return delegate.getColumn("mh_id", DelegatingIntColumn::new); } /** * The name of additional external databases with residue level mapping. * @return StrColumn */ public StrColumn getXrefDbName() { return delegate.getColumn("xref_db_name", DelegatingStrColumn::new); } /** * The accession code related to the additional external database entry. * @return StrColumn */ public StrColumn getXrefDbAcc() { return delegate.getColumn("xref_db_acc", DelegatingStrColumn::new); } /** * The domain name defined by the external database. * @return StrColumn */ public StrColumn getXrefDomainName() { return delegate.getColumn("xref_domain_name", DelegatingStrColumn::new); } /** * The pdbx_sifts_xref_db xref segment ID refers to a distinct contiguous residue-range segment for a * mapping to a specific external database. * @return IntColumn */ public IntColumn getXrefDbSegmentId() { return delegate.getColumn("xref_db_segment_id", DelegatingIntColumn::new); } /** * The instance identifier defined by the external database. * @return IntColumn */ public IntColumn getXrefDbInstanceId() { return delegate.getColumn("xref_db_instance_id", DelegatingIntColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxSiftsXrefDbSegments.java000066400000000000000000000071631476632315300332000ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * pdbx_sifts_xref_db_segments describes residue-range based cross-references to external databases. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxSiftsXrefDbSegments extends DelegatingCategory { public PdbxSiftsXrefDbSegments(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "entity_id": return getEntityId(); case "asym_id": return getAsymId(); case "xref_db": return getXrefDb(); case "xref_db_acc": return getXrefDbAcc(); case "domain_name": return getDomainName(); case "segment_id": return getSegmentId(); case "instance_id": return getInstanceId(); case "seq_id_start": return getSeqIdStart(); case "seq_id_end": return getSeqIdEnd(); default: return new DelegatingColumn(column); } } /** * This data item is a pointer to _entity.id in the ENTITY category. * @return StrColumn */ public StrColumn getEntityId() { return delegate.getColumn("entity_id", DelegatingStrColumn::new); } /** * This data item is a pointer to _struct_asym.id in the * STRUCT_ASYM category. * @return StrColumn */ public StrColumn getAsymId() { return delegate.getColumn("asym_id", DelegatingStrColumn::new); } /** * The name of additional external databases with range level mapping. * @return StrColumn */ public StrColumn getXrefDb() { return delegate.getColumn("xref_db", DelegatingStrColumn::new); } /** * The accession code related to the external database entry. * @return StrColumn */ public StrColumn getXrefDbAcc() { return delegate.getColumn("xref_db_acc", DelegatingStrColumn::new); } /** * The domain name defined by the external database. * @return StrColumn */ public StrColumn getDomainName() { return delegate.getColumn("domain_name", DelegatingStrColumn::new); } /** * The segment identifier defined by the external database. * @return IntColumn */ public IntColumn getSegmentId() { return delegate.getColumn("segment_id", DelegatingIntColumn::new); } /** * The instance identifier defined by the external database. * @return IntColumn */ public IntColumn getInstanceId() { return delegate.getColumn("instance_id", DelegatingIntColumn::new); } /** * The sequence position in the entity or biological unit described * in the data block at which the segment alignment begins. * * This data item is a pointer to _entity_poly_seq.num in the * ENTITY_POLY_SEQ category. * @return IntColumn */ public IntColumn getSeqIdStart() { return delegate.getColumn("seq_id_start", DelegatingIntColumn::new); } /** * The sequence position in the entity or biological unit described * in the data block at which the segment alignment ends. * * This data item is a pointer to _entity_poly_seq.num in the * ENTITY_POLY_SEQ category. * @return IntColumn */ public IntColumn getSeqIdEnd() { return delegate.getColumn("seq_id_end", DelegatingIntColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxSolnScatter.java000066400000000000000000000441351476632315300315500ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_SOLN_SCATTER category record details about a * solution scattering experiment */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxSolnScatter extends DelegatingCategory { public PdbxSolnScatter(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "entry_id": return getEntryId(); case "id": return getId(); case "type": return getType(); case "source_beamline": return getSourceBeamline(); case "source_beamline_instrument": return getSourceBeamlineInstrument(); case "detector_type": return getDetectorType(); case "detector_specific": return getDetectorSpecific(); case "source_type": return getSourceType(); case "source_class": return getSourceClass(); case "num_time_frames": return getNumTimeFrames(); case "sample_pH": return getSamplePH(); case "temperature": return getTemperature(); case "concentration_range": return getConcentrationRange(); case "buffer_name": return getBufferName(); case "mean_guiner_radius": return getMeanGuinerRadius(); case "mean_guiner_radius_esd": return getMeanGuinerRadiusEsd(); case "min_mean_cross_sectional_radii_gyration": return getMinMeanCrossSectionalRadiiGyration(); case "min_mean_cross_sectional_radii_gyration_esd": return getMinMeanCrossSectionalRadiiGyrationEsd(); case "max_mean_cross_sectional_radii_gyration": return getMaxMeanCrossSectionalRadiiGyration(); case "max_mean_cross_sectional_radii_gyration_esd": return getMaxMeanCrossSectionalRadiiGyrationEsd(); case "protein_length": return getProteinLength(); case "data_reduction_software_list": return getDataReductionSoftwareList(); case "data_analysis_software_list": return getDataAnalysisSoftwareList(); default: return new DelegatingColumn(column); } } /** * This data item is a pointer to _entry.id in the ENTRY category. * @return StrColumn */ public StrColumn getEntryId() { return delegate.getColumn("entry_id", DelegatingStrColumn::new); } /** * The value of _pdbx_soln_scatter.id must * uniquely identify the sample in the category PDBX_SOLN_SCATTER * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * The type of solution scattering experiment carried out * @return StrColumn */ public StrColumn getType() { return delegate.getColumn("type", DelegatingStrColumn::new); } /** * The beamline name used for the experiment * @return StrColumn */ public StrColumn getSourceBeamline() { return delegate.getColumn("source_beamline", DelegatingStrColumn::new); } /** * The instrumentation used on the beamline * @return StrColumn */ public StrColumn getSourceBeamlineInstrument() { return delegate.getColumn("source_beamline_instrument", DelegatingStrColumn::new); } /** * The general class of the radiation detector. * @return StrColumn */ public StrColumn getDetectorType() { return delegate.getColumn("detector_type", DelegatingStrColumn::new); } /** * The particular radiation detector. In general this will be a * manufacturer, description, model number or some combination of * these. * @return StrColumn */ public StrColumn getDetectorSpecific() { return delegate.getColumn("detector_specific", DelegatingStrColumn::new); } /** * The make, model, name or beamline of the source of radiation. * @return StrColumn */ public StrColumn getSourceType() { return delegate.getColumn("source_type", DelegatingStrColumn::new); } /** * The general class of the radiation source. * @return StrColumn */ public StrColumn getSourceClass() { return delegate.getColumn("source_class", DelegatingStrColumn::new); } /** * The number of time frame solution scattering images used. * @return IntColumn */ public IntColumn getNumTimeFrames() { return delegate.getColumn("num_time_frames", DelegatingIntColumn::new); } /** * The pH value of the buffered sample. * @return FloatColumn */ public FloatColumn getSamplePH() { return delegate.getColumn("sample_pH", DelegatingFloatColumn::new); } /** * The temperature in kelvins at which the experiment * was conducted * @return FloatColumn */ public FloatColumn getTemperature() { return delegate.getColumn("temperature", DelegatingFloatColumn::new); } /** * The concentration range (mg/mL) of the complex in the * sample used in the solution scattering experiment to * determine the mean radius of structural elongation. * @return StrColumn */ public StrColumn getConcentrationRange() { return delegate.getColumn("concentration_range", DelegatingStrColumn::new); } /** * The name of the buffer used for the sample in the solution scattering * experiment. * @return StrColumn */ public StrColumn getBufferName() { return delegate.getColumn("buffer_name", DelegatingStrColumn::new); } /** * The mean radius of structural elongation of the sample. * In a given solute-solvent contrast, the radius of gyration * R_G is a measure of structural elongation if the internal * inhomogeneity of scattering densities has no effect. Guiner * analysis at low Q gives the R_G and the forward scattering at * zero angle I(0). * * lnl(Q) = lnl(0) - R_G^2Q^2/3 * * where * Q = 4(pi)sin(theta/lamda) * 2theta = scattering angle * lamda = wavelength * * The above expression is valid in a QR_G range for extended * rod-like particles. The relative I(0)/c values ( where * c = sample concentration) for sample measurements in a * constant buffer for a single sample data session, gives the * relative masses of the protein(s) studied when referenced * against a standard. * * see: O.Glatter & O.Kratky, (1982). Editors of "Small angle * X-ray Scattering, Academic Press, New York. * O.Kratky. (1963). X-ray small angle scattering with * substances of biological interest in diluted solutions. * Prog. Biophys. Chem., 13, 105-173. * * G.D.Wignall & F.S.Bates, (1987). The small-angle approximation * of X-ray and neutron scatter from rigid rods of non-uniform * cross section and finite length. J.Appl. Crystallog., 18, 452-460. * * If the structure is elongated, the mean radius of gyration * of the cross-sectional structure R_XS and the mean cross sectional * intensity at zero angle [I(Q).Q]_Q->0 is obtained from * * ln[I(Q).Q] = ln[l(Q).(Q)]_Q->0 - ((R_XS)^2Q^2)/2 * @return FloatColumn */ public FloatColumn getMeanGuinerRadius() { return delegate.getColumn("mean_guiner_radius", DelegatingFloatColumn::new); } /** * The estimated standard deviation for the * mean radius of structural elongation of the sample. * In a given solute-solvent contrast, the radius of gyration * R_G is a measure of structural elongation if the internal * inhomogeneity of scattering densities has no effect. Guiner * analysis at low Q give the R_G and the forward scattering at * zero angle I(0). * * lnl(Q) = lnl(0) - R_G^2Q^2/3 * * where * Q = 4(pi)sin(theta/lamda) * 2theta = scattering angle * lamda = wavelength * * The above expression is valid in a QR_G range for extended * rod-like particles. The relative I(0)/c values ( where * c = sample concentration) for sample measurements in a * constant buffer for a single sample data session, gives the * relative masses of the protein(s) studied when referenced * against a standard. * * see: * O.Glatter & O.Kratky, (1982). Editors of "Small angle * X-ray Scattering, Academic Press, New York. * O.Kratky. (1963). X-ray small angle scattering with * substances of biological interest in diluted solutions. * Prog. Biophys. Chem., 13, 105-173. * G.D.Wignall & F.S.Bates, (1987). The small-angle approximation * of X-ray and neutron scatter from rigid rods of non-uniform * cross section and finite length. J.Appl. Crystallog., 18, 452-460. * * If the structure is elongated, the mean radius of gyration * of the cross-sectional structure R_XS and the mean cross sectional * intensity at zero angle [I(Q).Q]_Q->0 is obtained from * ln[I(Q).Q] = ln[l(Q).(Q)]_Q->0 - ((R_XS)^2Q^2)/2 * @return FloatColumn */ public FloatColumn getMeanGuinerRadiusEsd() { return delegate.getColumn("mean_guiner_radius_esd", DelegatingFloatColumn::new); } /** * The minimum mean radius of structural elongation of the sample. * In a given solute-solvent contrast, the radius of gyration * R_G is a measure of structural elongation if the internal * inhomogeneity of scattering densities has no effect. Guiner * analysis at low Q give the R_G and the forward scattering at * zero angle I(0). * * lnl(Q) = lnl(0) - R_G^2Q^2/3 * * where * Q = 4(pi)sin(theta/lamda) * 2theta = scattering angle * lamda = wavelength * * The above expression is valid in a QR_G range for extended * rod-like particles. The relative I(0)/c values ( where * c = sample concentration) for sample measurements in a * constant buffer for a single sample data session, gives the * relative masses of the protein(s) studied when referenced * against a standard. * * see: * O.Glatter & O.Kratky, (1982). Editors of "Small angle * X-ray Scattering, Academic Press, New York. * O.Kratky. (1963). X-ray small angle scattering with * substances of biological interest in diluted solutions. * Prog. Biophys. Chem., 13, 105-173. * G.D.Wignall & F.S.Bates, (1987). The small-angle approximation * of X-ray and neutron scatter from rigid rods of non-uniform * cross section and finite length. J.Appl. Crystallog., 18, 452-460. * * If the structure is elongated, the mean radius of gyration * of the cross-sectional structure R_XS and the mean cross sectional * intensity at zero angle [I(Q).Q]_Q->0 is obtained from * ln[I(Q).Q] = ln[l(Q).(Q)]_Q->0 - ((R_XS)^2Q^2)/2 * @return FloatColumn */ public FloatColumn getMinMeanCrossSectionalRadiiGyration() { return delegate.getColumn("min_mean_cross_sectional_radii_gyration", DelegatingFloatColumn::new); } /** * The estimated standard deviation for the * minimum mean radius of structural elongation of the sample. * In a given solute-solvent contrast, the radius of gyration * R_G is a measure of structural elongation if the internal * inhomogeneity of scattering densities has no effect. Guiner * analysis at low Q give the R_G and the forward scattering at * zero angle I(0). * * lnl(Q) = lnl(0) - R_G^2Q^2/3 * * where * Q = 4(pi)sin(theta/lamda) * 2theta = scattering angle * lamda = wavelength * * The above expression is valid in a QR_G range for extended * rod-like particles. The relative I(0)/c values ( where * c = sample concentration) for sample measurements in a * constant buffer for a single sample data session, gives the * relative masses of the protein(s) studied when referenced * against a standard. * * see: * O.Glatter & O.Kratky, (1982). Editors of "Small angle * X-ray Scattering, Academic Press, New York. * O.Kratky. (1963). X-ray small angle scattering with * substances of biological interest in diluted solutions. * Prog. Biophys. Chem., 13, 105-173. * G.D.Wignall & F.S.Bates, (1987). The small-angle approximation * of X-ray and neutron scatter from rigid rods of non-uniform * cross section and finite length. J.Appl. Crystallog., 18, 452-460. * * If the structure is elongated, the mean radius of gyration * of the cross-sectional structure R_XS and the mean cross sectional * intensity at zero angle [I(Q).Q]_Q->0 is obtained from * * ln[I(Q).Q] = ln[l(Q).(Q)]_Q->0 - ((R_XS)^2Q^2)/2 * @return FloatColumn */ public FloatColumn getMinMeanCrossSectionalRadiiGyrationEsd() { return delegate.getColumn("min_mean_cross_sectional_radii_gyration_esd", DelegatingFloatColumn::new); } /** * The maximum mean radius of structural elongation of the sample. * In a given solute-solvent contrast, the radius of gyration * R_G is a measure of structural elongation if the internal * inhomogeneity of scattering densities has no effect. Guiner * analysis at low Q give the R_G and the forward scattering at * zero angle I(0). * * lnl(Q) = lnl(0) - R_G^2Q^2/3 * * where * Q = 4(pi)sin(theta/lamda) * 2theta = scattering angle * lamda = wavelength * * The above expression is valid in a QR_G range for extended * rod-like particles. The relative I(0)/c values ( where * c = sample concentration) for sample measurements in a * constant buffer for a single sample data session, gives the * relative masses of the protein(s) studied when referenced * against a standard. * * see: * O.Glatter & O.Kratky, (1982). Editors of "Small angle * X-ray Scattering, Academic Press, New York. * O.Kratky. (1963). X-ray small angle scattering with * substances of biological interest in diluted solutions. * Prog. Biophys. Chem., 13, 105-173. * G.D.Wignall & F.S.Bates, (1987). The small-angle approximation * of X-ray and neutron scatter from rigid rods of non-uniform * cross section and finite length. J.Appl. Crystallog., 18, 452-460. * * If the structure is elongated, the mean radius of gyration * of the cross-sectional structure R_XS and the mean cross sectional * intensity at zero angle [I(Q).Q]_Q->0 is obtained from * ln[I(Q).Q] = ln[l(Q).(Q)]_Q->0 - ((R_XS)^2Q^2)/2 * @return FloatColumn */ public FloatColumn getMaxMeanCrossSectionalRadiiGyration() { return delegate.getColumn("max_mean_cross_sectional_radii_gyration", DelegatingFloatColumn::new); } /** * The estimated standard deviation for the * minimum mean radius of structural elongation of the sample. * In a given solute-solvent contrast, the radius of gyration * R_G is a measure of structural elongation if the internal * inhomogeneity of scattering densities has no effect. Guiner * analysis at low Q give the R_G and the forward scattering at * zero angle I(0). * * lnl(Q) = lnl(0) - R_G^2Q^2/3 * * where * Q = 4(pi)sin(theta/lamda) * 2theta = scattering angle * lamda = wavelength * * The above expression is valid in a QR_G range for extended * rod-like particles. The relative I(0)/c values ( where * c = sample concentration) for sample measurements in a * constant buffer for a single sample data session, gives the * relative masses of the protein(s) studied when referenced * against a standard. * * see: * O.Glatter & O.Kratky, (1982). Editors of "Small angle * X-ray Scattering, Academic Press, New York. * O.Kratky. (1963). X-ray small angle scattering with * substances of biological interest in diluted solutions. * Prog. Biophys. Chem., 13, 105-173. * G.D.Wignall & F.S.Bates, (1987). The small-angle approximation * of X-ray and neutron scatter from rigid rods of non-uniform * cross section and finite length. J.Appl. Crystallog., 18, 452-460. * * If the structure is elongated, the mean radius of gyration * of the cross-sectional structure R_XS and the mean cross sectional * intensity at zero angle [I(Q).Q]_Q->0 is obtained from * ln[I(Q).Q] = ln[l(Q).(Q)]_Q->0 - ((R_XS)^2Q^2)/2 * @return FloatColumn */ public FloatColumn getMaxMeanCrossSectionalRadiiGyrationEsd() { return delegate.getColumn("max_mean_cross_sectional_radii_gyration_esd", DelegatingFloatColumn::new); } /** * The length (or range) of the protein sample under study. * If the solution structure is approximated as an elongated elliptical * cyclinder the length L is determined from, * * L = sqrt [12( (R_G)^2 - (R_XS)^2 ) ] * * The length should also be given by * * L = pi I(0) / [ I(Q).Q]_Q->0 * @return StrColumn */ public StrColumn getProteinLength() { return delegate.getColumn("protein_length", DelegatingStrColumn::new); } /** * A list of the software used in the data reduction * @return StrColumn */ public StrColumn getDataReductionSoftwareList() { return delegate.getColumn("data_reduction_software_list", DelegatingStrColumn::new); } /** * A list of the software used in the data analysis * @return StrColumn */ public StrColumn getDataAnalysisSoftwareList() { return delegate.getColumn("data_analysis_software_list", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxSolnScatterModel.java000066400000000000000000000103111476632315300325160ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_SOLN_SCATTER_MODEL category record details about the * homology model fitting to the solution scatter data. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxSolnScatterModel extends DelegatingCategory { public PdbxSolnScatterModel(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "scatter_id": return getScatterId(); case "id": return getId(); case "details": return getDetails(); case "method": return getMethod(); case "software_list": return getSoftwareList(); case "software_author_list": return getSoftwareAuthorList(); case "entry_fitting_list": return getEntryFittingList(); case "num_conformers_calculated": return getNumConformersCalculated(); case "num_conformers_submitted": return getNumConformersSubmitted(); case "representative_conformer": return getRepresentativeConformer(); case "conformer_selection_criteria": return getConformerSelectionCriteria(); default: return new DelegatingColumn(column); } } /** * This data item is a pointer to _pdbx_soln_scatter.id in the PDBX_SOLN_SCATTER category. * @return StrColumn */ public StrColumn getScatterId() { return delegate.getColumn("scatter_id", DelegatingStrColumn::new); } /** * The value of _pdbx_soln_scatter_model.id must * uniquely identify the sample in the category PDBX_SOLN_SCATTER_MODEL * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * A description of any additional details concerning the experiment. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } /** * A description of the methods used in the modelling * @return StrColumn */ public StrColumn getMethod() { return delegate.getColumn("method", DelegatingStrColumn::new); } /** * A list of the software used in the modeeling * @return StrColumn */ public StrColumn getSoftwareList() { return delegate.getColumn("software_list", DelegatingStrColumn::new); } /** * A list of the software authors * @return StrColumn */ public StrColumn getSoftwareAuthorList() { return delegate.getColumn("software_author_list", DelegatingStrColumn::new); } /** * A list of the entries used to fit the model * to the scattering data * @return StrColumn */ public StrColumn getEntryFittingList() { return delegate.getColumn("entry_fitting_list", DelegatingStrColumn::new); } /** * The number of model conformers calculated. * @return IntColumn */ public IntColumn getNumConformersCalculated() { return delegate.getColumn("num_conformers_calculated", DelegatingIntColumn::new); } /** * The number of model conformers submitted in the entry * @return IntColumn */ public IntColumn getNumConformersSubmitted() { return delegate.getColumn("num_conformers_submitted", DelegatingIntColumn::new); } /** * The index of the representative conformer among the submitted conformers for the entry * @return IntColumn */ public IntColumn getRepresentativeConformer() { return delegate.getColumn("representative_conformer", DelegatingIntColumn::new); } /** * A description of the conformer selection criteria * used. * @return StrColumn */ public StrColumn getConformerSelectionCriteria() { return delegate.getColumn("conformer_selection_criteria", DelegatingStrColumn::new); } }PdbxSolventAtomSiteMapping.java000066400000000000000000000247141476632315300336450ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mmpackage org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_SOLVENT_ATOM_SITE_MAPPING category records * mapping information between solvent atoms before and after symmetry * repositioning. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxSolventAtomSiteMapping extends DelegatingCategory { public PdbxSolventAtomSiteMapping(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "label_alt_id": return getLabelAltId(); case "label_asym_id": return getLabelAsymId(); case "label_atom_id": return getLabelAtomId(); case "label_comp_id": return getLabelCompId(); case "label_seq_id": return getLabelSeqId(); case "PDB_ins_code": return getPDBInsCode(); case "pre_auth_asym_id": return getPreAuthAsymId(); case "pre_auth_atom_id": return getPreAuthAtomId(); case "pre_auth_comp_id": return getPreAuthCompId(); case "pre_auth_seq_id": return getPreAuthSeqId(); case "pre_PDB_ins_code": return getPrePDBInsCode(); case "pre_auth_alt_id": return getPreAuthAltId(); case "auth_asym_id": return getAuthAsymId(); case "auth_atom_id": return getAuthAtomId(); case "auth_comp_id": return getAuthCompId(); case "auth_seq_id": return getAuthSeqId(); case "auth_alt_id": return getAuthAltId(); case "occupancy": return getOccupancy(); case "Cartn_x": return getCartnX(); case "Cartn_y": return getCartnY(); case "Cartn_z": return getCartnZ(); case "pre_Cartn_x": return getPreCartnX(); case "pre_Cartn_y": return getPreCartnY(); case "pre_Cartn_z": return getPreCartnZ(); case "symmetry": return getSymmetry(); case "symmetry_as_xyz": return getSymmetryAsXyz(); default: return new DelegatingColumn(column); } } /** * The value of pdbx_solvent_atom_site_mapping.id must uniquely identify a record in * the PDBX_SOLVENT_ATOM_SITE_MAPPING list. * * Note that this item need not be a number; it can be any unique * identifier. * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * A component of the atom_site identifier. * * This data item is a pointer to _atom_site.label_alt_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getLabelAltId() { return delegate.getColumn("label_alt_id", DelegatingStrColumn::new); } /** * A component of the atom_site identifier. * * This data item is a pointer to _atom_site.label_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getLabelAsymId() { return delegate.getColumn("label_asym_id", DelegatingStrColumn::new); } /** * A component of the atom_site identifier. * * This data item is a pointer to _atom_site.label_atom_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getLabelAtomId() { return delegate.getColumn("label_atom_id", DelegatingStrColumn::new); } /** * A component of the atom_site identifier. * * This data item is a pointer to _atom_site.label_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getLabelCompId() { return delegate.getColumn("label_comp_id", DelegatingStrColumn::new); } /** * A component of the atom_site identifier. * * This data item is a pointer to _atom_site.label_seq_id in the * ATOM_SITE category. * @return IntColumn */ public IntColumn getLabelSeqId() { return delegate.getColumn("label_seq_id", DelegatingIntColumn::new); } /** * Optional atom_site identifier. * * This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getPDBInsCode() { return delegate.getColumn("PDB_ins_code", DelegatingStrColumn::new); } /** * A component of the prior atom_site identifier. * * This data item corresponds to _atom_site.auth_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getPreAuthAsymId() { return delegate.getColumn("pre_auth_asym_id", DelegatingStrColumn::new); } /** * A component of the prior atom_site identifier. * * This data item corrresponds to _atom_site.auth_atom_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getPreAuthAtomId() { return delegate.getColumn("pre_auth_atom_id", DelegatingStrColumn::new); } /** * A component of the prior atom_site identifier. * * This data item corresponds to _atom_site.auth_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getPreAuthCompId() { return delegate.getColumn("pre_auth_comp_id", DelegatingStrColumn::new); } /** * A component of the prior atom_site identifier. * * This data item corresponds to _atom_site.auth_seq_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getPreAuthSeqId() { return delegate.getColumn("pre_auth_seq_id", DelegatingStrColumn::new); } /** * A component of the prior atom_site identifier. * * This data item corresponds to _atom_site.pdbx_PDB_ins_code in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getPrePDBInsCode() { return delegate.getColumn("pre_PDB_ins_code", DelegatingStrColumn::new); } /** * A component of the prior atom_site identifier. * * This data item is a pointer to _atom_site.label_alt_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getPreAuthAltId() { return delegate.getColumn("pre_auth_alt_id", DelegatingStrColumn::new); } /** * A component of the current atom_site identifier. * * This data item corresponds to _atom_site.auth_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthAsymId() { return delegate.getColumn("auth_asym_id", DelegatingStrColumn::new); } /** * A component of the current atom_site identifier. * * This data item corrresponds to _atom_site.auth_atom_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthAtomId() { return delegate.getColumn("auth_atom_id", DelegatingStrColumn::new); } /** * A component of the current atom_site identifier. * * This data item corresponds to _atom_site.auth_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthCompId() { return delegate.getColumn("auth_comp_id", DelegatingStrColumn::new); } /** * A component of the current atom_site identifier. * * This data item corresponds to _atom_site.auth_seq_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthSeqId() { return delegate.getColumn("auth_seq_id", DelegatingStrColumn::new); } /** * A component of the current atom_site identifier labeling alternate locations. * @return StrColumn */ public StrColumn getAuthAltId() { return delegate.getColumn("auth_alt_id", DelegatingStrColumn::new); } /** * The fraction of the atom type present at the current atom site. * @return FloatColumn */ public FloatColumn getOccupancy() { return delegate.getColumn("occupancy", DelegatingFloatColumn::new); } /** * The x atom-site coordinate of the solvent position in angstroms. * @return FloatColumn */ public FloatColumn getCartnX() { return delegate.getColumn("Cartn_x", DelegatingFloatColumn::new); } /** * The y atom-site coordinate of the solvent position in angstroms. * @return FloatColumn */ public FloatColumn getCartnY() { return delegate.getColumn("Cartn_y", DelegatingFloatColumn::new); } /** * The z atom-site coordinate of the solvent position in angstroms. * @return FloatColumn */ public FloatColumn getCartnZ() { return delegate.getColumn("Cartn_z", DelegatingFloatColumn::new); } /** * The prior x atom-site coordinate of the solvent position in angstroms. * @return FloatColumn */ public FloatColumn getPreCartnX() { return delegate.getColumn("pre_Cartn_x", DelegatingFloatColumn::new); } /** * The prior y atom-site coordinate of the solvent position in angstroms. * @return FloatColumn */ public FloatColumn getPreCartnY() { return delegate.getColumn("pre_Cartn_y", DelegatingFloatColumn::new); } /** * The prior z atom-site coordinate of the solvent position in angstroms. * @return FloatColumn */ public FloatColumn getPreCartnZ() { return delegate.getColumn("pre_Cartn_z", DelegatingFloatColumn::new); } /** * Describes the symmetry operation that should be applied to the * target solvent atom * @return StrColumn */ public StrColumn getSymmetry() { return delegate.getColumn("symmetry", DelegatingStrColumn::new); } /** * The symmetry applied to the target solvent atom. The symmetry equivalent position * is given in the 'xyz' representation. * @return StrColumn */ public StrColumn getSymmetryAsXyz() { return delegate.getColumn("symmetry_as_xyz", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxSolventInfo.java000066400000000000000000000027151476632315300315530ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_SOLVENT_INFO category are still used until * the 'entity' categories are entered into the database, even though the * information is repeated. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxSolventInfo extends DelegatingCategory { public PdbxSolventInfo(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "name": return getName(); case "numb_per_asym_unit": return getNumbPerAsymUnit(); default: return new DelegatingColumn(column); } } /** * Serial number. * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * Name of solvent. * @return StrColumn */ public StrColumn getName() { return delegate.getColumn("name", DelegatingStrColumn::new); } /** * Number of solvent molecules per asymmetric unit. * @return IntColumn */ public IntColumn getNumbPerAsymUnit() { return delegate.getColumn("numb_per_asym_unit", DelegatingIntColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxSource.java000066400000000000000000000016141476632315300305420ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data item will still be used until the ENTITY category is fully * adopted by NDBQuery. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxSource extends DelegatingCategory { public PdbxSource(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "src_method": return getSrcMethod(); default: return new DelegatingColumn(column); } } /** * Source of biological unit. Mostly: SYNTHETIC * @return StrColumn */ public StrColumn getSrcMethod() { return delegate.getColumn("src_method", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxStereochemistry.java000066400000000000000000000146511476632315300325000ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_STEREOCHEMISTRY identify chiral * centers and associated chiral volumes. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxStereochemistry extends DelegatingCategory { public PdbxStereochemistry(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "model_id": return getModelId(); case "auth_asym_id": return getAuthAsymId(); case "label_asym_id": return getLabelAsymId(); case "label_comp_id": return getLabelCompId(); case "auth_seq_id": return getAuthSeqId(); case "label_seq_id": return getLabelSeqId(); case "label_atom_id": return getLabelAtomId(); case "label_alt_id": return getLabelAltId(); case "label_atom_id_u": return getLabelAtomIdU(); case "label_alt_id_u": return getLabelAltIdU(); case "label_atom_id_v": return getLabelAtomIdV(); case "label_alt_id_v": return getLabelAltIdV(); case "label_atom_id_w": return getLabelAtomIdW(); case "label_alt_id_w": return getLabelAltIdW(); case "volume3": return getVolume3(); case "angle_out_of_plane": return getAngleOutOfPlane(); default: return new DelegatingColumn(column); } } /** * The value of _pdbx_stereochemistry.id must uniquely identify * each item in the PDBX_STEREOCHEMISTRY list. * This is an integer serial number. * @return IntColumn */ public IntColumn getId() { return delegate.getColumn("id", DelegatingIntColumn::new); } /** * The model number for the given angle * @return IntColumn */ public IntColumn getModelId() { return delegate.getColumn("model_id", DelegatingIntColumn::new); } /** * This data item is a pointer to _atom_site.auth_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthAsymId() { return delegate.getColumn("auth_asym_id", DelegatingStrColumn::new); } /** * This data item is a pointer to _atom_site.label_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getLabelAsymId() { return delegate.getColumn("label_asym_id", DelegatingStrColumn::new); } /** * This data item is a pointer to _atom_site.label_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getLabelCompId() { return delegate.getColumn("label_comp_id", DelegatingStrColumn::new); } /** * This data item is a pointer to _atom_site.auth_seq_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthSeqId() { return delegate.getColumn("auth_seq_id", DelegatingStrColumn::new); } /** * This data item is a pointer to _atom_site.label_seq_id in the * ATOM_SITE category. * @return IntColumn */ public IntColumn getLabelSeqId() { return delegate.getColumn("label_seq_id", DelegatingIntColumn::new); } /** * This data item is a pointer to _atom_site.label_atom_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getLabelAtomId() { return delegate.getColumn("label_atom_id", DelegatingStrColumn::new); } /** * This data item is a pointer to _atom_site.label_alt_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getLabelAltId() { return delegate.getColumn("label_alt_id", DelegatingStrColumn::new); } /** * Stereochemically related atom U. * * This data item is a pointer to _atom_site.label_atom_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getLabelAtomIdU() { return delegate.getColumn("label_atom_id_u", DelegatingStrColumn::new); } /** * Alt_id for stereochemically related atom U. * * This data item is a pointer to _atom_site.label_alt_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getLabelAltIdU() { return delegate.getColumn("label_alt_id_u", DelegatingStrColumn::new); } /** * Stereochemically related atom V. * * This data item is a pointer to _atom_site.label_atom_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getLabelAtomIdV() { return delegate.getColumn("label_atom_id_v", DelegatingStrColumn::new); } /** * Alt_id for stereochemically related atom V. * * This data item is a pointer to _atom_site.label_alt_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getLabelAltIdV() { return delegate.getColumn("label_alt_id_v", DelegatingStrColumn::new); } /** * Stereochemically related atom W. * * This data item is a pointer to _atom_site.label_atom_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getLabelAtomIdW() { return delegate.getColumn("label_atom_id_w", DelegatingStrColumn::new); } /** * Alt_id for stereochemically related atom W. * * This data item is a pointer to _atom_site.label_alt_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getLabelAltIdW() { return delegate.getColumn("label_alt_id_w", DelegatingStrColumn::new); } /** * Chiral volume in degrees. (U x V) * W * @return FloatColumn */ public FloatColumn getVolume3() { return delegate.getColumn("volume3", DelegatingFloatColumn::new); } /** * Out-of-plane angle for neighbor W * @return FloatColumn */ public FloatColumn getAngleOutOfPlane() { return delegate.getColumn("angle_out_of_plane", DelegatingFloatColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxStructAssembly.java000066400000000000000000000050001476632315300322570ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_STRUCT_ASSEMBLY category record details about * the structural elements that form macromolecular assemblies. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxStructAssembly extends DelegatingCategory { public PdbxStructAssembly(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "method_details": return getMethodDetails(); case "oligomeric_details": return getOligomericDetails(); case "oligomeric_count": return getOligomericCount(); case "details": return getDetails(); case "id": return getId(); default: return new DelegatingColumn(column); } } /** * Provides details of the method used to determine or * compute the assembly. * @return StrColumn */ public StrColumn getMethodDetails() { return delegate.getColumn("method_details", DelegatingStrColumn::new); } /** * Provides the details of the oligomeric state of the assembly. * @return StrColumn */ public StrColumn getOligomericDetails() { return delegate.getColumn("oligomeric_details", DelegatingStrColumn::new); } /** * The number of polymer molecules in the assembly. * @return IntColumn */ public IntColumn getOligomericCount() { return delegate.getColumn("oligomeric_count", DelegatingIntColumn::new); } /** * A description of special aspects of the macromolecular assembly. * * In the PDB, 'representative helical assembly', 'complete point assembly', * 'complete icosahedral assembly', 'software_defined_assembly', 'author_defined_assembly', * and 'author_and_software_defined_assembly' are considered "biologically relevant assemblies. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } /** * The value of _pdbx_struct_assembly.id must uniquely identify a record in * the PDBX_STRUCT_ASSEMBLY list. * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } }PdbxStructAssemblyAuthClassification.java000066400000000000000000000024301476632315300357020ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mmpackage org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Provides reason a particular assembly in pdbx_struct_assembly is * of interest. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxStructAssemblyAuthClassification extends DelegatingCategory { public PdbxStructAssemblyAuthClassification(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "assembly_id": return getAssemblyId(); case "reason_for_interest": return getReasonForInterest(); default: return new DelegatingColumn(column); } } /** * This item references an assembly in pdbx_struct_assembly * @return StrColumn */ public StrColumn getAssemblyId() { return delegate.getColumn("assembly_id", DelegatingStrColumn::new); } /** * Provides the reason that a particular assembly is being studied * @return StrColumn */ public StrColumn getReasonForInterest() { return delegate.getColumn("reason_for_interest", DelegatingStrColumn::new); } }PdbxStructAssemblyAuthEvidence.java000066400000000000000000000035441476632315300345000ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mmpackage org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Provides author supplied evidentiary support for assemblies * in pdbx_struct_assembly. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxStructAssemblyAuthEvidence extends DelegatingCategory { public PdbxStructAssemblyAuthEvidence(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "assembly_id": return getAssemblyId(); case "experimental_support": return getExperimentalSupport(); case "details": return getDetails(); default: return new DelegatingColumn(column); } } /** * Identifies a unique record in pdbx_struct_assembly_auth_evidence. * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * This item references an assembly in pdbx_struct_assembly * @return StrColumn */ public StrColumn getAssemblyId() { return delegate.getColumn("assembly_id", DelegatingStrColumn::new); } /** * Provides the experimental method to determine the state of this assembly * @return StrColumn */ public StrColumn getExperimentalSupport() { return delegate.getColumn("experimental_support", DelegatingStrColumn::new); } /** * Provides any additional information regarding the evidence of this assembly * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } }PdbxStructAssemblyAuthEvidenceDepositorInfo.java000066400000000000000000000036151476632315300372040ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mmpackage org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Provides author supplied evidentiary support for assemblies * in pdbx_struct_assembly. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxStructAssemblyAuthEvidenceDepositorInfo extends DelegatingCategory { public PdbxStructAssemblyAuthEvidenceDepositorInfo(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "assembly_id": return getAssemblyId(); case "experimental_support": return getExperimentalSupport(); case "details": return getDetails(); default: return new DelegatingColumn(column); } } /** * Identifies a unique record in pdbx_struct_assembly_auth_evidence_depositor_info. * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * This item references an assembly in pdbx_struct_assembly * @return StrColumn */ public StrColumn getAssemblyId() { return delegate.getColumn("assembly_id", DelegatingStrColumn::new); } /** * Provides the experimental method to determine the state of this assembly * @return StrColumn */ public StrColumn getExperimentalSupport() { return delegate.getColumn("experimental_support", DelegatingStrColumn::new); } /** * Provides any additional information regarding the evidence of this assembly * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } }PdbxStructAssemblyDepositorInfo.java000066400000000000000000000056401476632315300347170ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mmpackage org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_STRUCT_ASSEMBLY_DEPOSITOR_INFO category capture * depositor provided information related to the archival cateogory * PDBX_STRUCT_ASSEMBLY. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxStructAssemblyDepositorInfo extends DelegatingCategory { public PdbxStructAssemblyDepositorInfo(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "details": return getDetails(); case "id": return getId(); case "method_details": return getMethodDetails(); case "oligomeric_details": return getOligomericDetails(); case "oligomeric_count": return getOligomericCount(); case "matrix_flag": return getMatrixFlag(); case "upload_file_name": return getUploadFileName(); default: return new DelegatingColumn(column); } } /** * A description of special aspects of the macromolecular assembly. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } /** * The value of _pdbx_struct_assembly_depositor_info.id must uniquely identify a record in * the PDBX_STRUCT_ASSEMBLY_DEPOSITOR_INFO list. * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * Provides details of the method used to determine or * compute the assembly. * @return StrColumn */ public StrColumn getMethodDetails() { return delegate.getColumn("method_details", DelegatingStrColumn::new); } /** * Provides the details of the oligomeric state of the assembly. * @return StrColumn */ public StrColumn getOligomericDetails() { return delegate.getColumn("oligomeric_details", DelegatingStrColumn::new); } /** * The number of polymer molecules in the assembly. * @return StrColumn */ public StrColumn getOligomericCount() { return delegate.getColumn("oligomeric_count", DelegatingStrColumn::new); } /** * A flag to indicate that the depositor has provided matrix records * @return StrColumn */ public StrColumn getMatrixFlag() { return delegate.getColumn("matrix_flag", DelegatingStrColumn::new); } /** * The name of a file containing matrix records. * @return StrColumn */ public StrColumn getUploadFileName() { return delegate.getColumn("upload_file_name", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxStructAssemblyGen.java000066400000000000000000000062121476632315300327170ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_STRUCT_ASSEMBLY_GEN category record details about * the generation of each macromolecular assemblies. The PDBX_STRUCT_ASSEMBLY_GEN * data items provide the specifications of the components that * constitute that assembly in terms of cartesian transformations. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxStructAssemblyGen extends DelegatingCategory { public PdbxStructAssemblyGen(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "entity_inst_id": return getEntityInstId(); case "asym_id_list": return getAsymIdList(); case "auth_asym_id_list": return getAuthAsymIdList(); case "assembly_id": return getAssemblyId(); case "oper_expression": return getOperExpression(); default: return new DelegatingColumn(column); } } /** * This data item is a pointer to _pdbx_struct_entity_inst.id in * the PDBX_STRUCT_ENTITY_INST category. * * This item may be expressed as a comma separated list of instance identifiers. * @return StrColumn */ public StrColumn getEntityInstId() { return delegate.getColumn("entity_inst_id", DelegatingStrColumn::new); } /** * This data item is a pointer to _struct_asym.id in * the STRUCT_ASYM category. * * This item may be expressed as a comma separated list of identifiers. * @return StrColumn */ public StrColumn getAsymIdList() { return delegate.getColumn("asym_id_list", DelegatingStrColumn::new); } /** * This data item is a pointer to _atom_site.auth_asym_id in * the ATOM_SITE category. * * This item may be expressed as a comma separated list of identifiers. * @return StrColumn */ public StrColumn getAuthAsymIdList() { return delegate.getColumn("auth_asym_id_list", DelegatingStrColumn::new); } /** * This data item is a pointer to _pdbx_struct_assembly.id in the * PDBX_STRUCT_ASSEMBLY category. * @return StrColumn */ public StrColumn getAssemblyId() { return delegate.getColumn("assembly_id", DelegatingStrColumn::new); } /** * Identifies the operation of collection of operations * from category PDBX_STRUCT_OPER_LIST. * * Operation expressions may have the forms: * * (1) the single operation 1 * (1,2,5) the operations 1, 2, 5 * (1-4) the operations 1,2,3 and 4 * (1,2)(3,4) the combinations of operations * 3 and 4 followed by 1 and 2 (i.e. * the cartesian product of parenthetical * groups applied from right to left) * @return StrColumn */ public StrColumn getOperExpression() { return delegate.getColumn("oper_expression", DelegatingStrColumn::new); } }PdbxStructAssemblyGenDepositorInfo.java000066400000000000000000000113571476632315300353530ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mmpackage org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_STRUCT_ASSEMBLY_GEN_DEPOSITOR_INFO category capture * depositor provided information related to the archival cateogory * PDBX_STRUCT_ASSEMBLY_GEN. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxStructAssemblyGenDepositorInfo extends DelegatingCategory { public PdbxStructAssemblyGenDepositorInfo(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "asym_id_list": return getAsymIdList(); case "assembly_id": return getAssemblyId(); case "oper_expression": return getOperExpression(); case "full_matrices": return getFullMatrices(); case "symmetry_operation": return getSymmetryOperation(); case "at_unit_matrix": return getAtUnitMatrix(); case "chain_id_list": return getChainIdList(); case "all_chains": return getAllChains(); case "helical_rotation": return getHelicalRotation(); case "helical_rise": return getHelicalRise(); default: return new DelegatingColumn(column); } } /** * The value of _pdbx_struct_assembly_gen_depositor_info.id must * uniquely identify a record in the * PDBX_STRUCT_ASSEMBLY_GEN_DEPOSITOR_INFO list. * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * This data item is a pointer to _struct_asym.id in * the STRUCT_ASYM category. * * This item may be expressed as a comma separated list of identifiers. * @return StrColumn */ public StrColumn getAsymIdList() { return delegate.getColumn("asym_id_list", DelegatingStrColumn::new); } /** * This data item is a pointer to _pdbx_struct_assembly.id in the * PDBX_STRUCT_ASSEMBLY category. * @return StrColumn */ public StrColumn getAssemblyId() { return delegate.getColumn("assembly_id", DelegatingStrColumn::new); } /** * Identifies the operation of collection of operations * from category PDBX_STRUCT_OPER_LIST. * * Operation expressions may have the forms: * * (1) the single operation 1 * (1,2,5) the operations 1, 2, 5 * (1-4) the operations 1,2,3 and 4 * (1,2)(3,4) the combinations of operations * 3 and 4 followed by 1 and 2 (i.e. * the cartesian product of parenthetical * groups applied from right to left) * @return StrColumn */ public StrColumn getOperExpression() { return delegate.getColumn("oper_expression", DelegatingStrColumn::new); } /** * Transformation matrix as provided by depositor * @return StrColumn */ public StrColumn getFullMatrices() { return delegate.getColumn("full_matrices", DelegatingStrColumn::new); } /** * This item expresses the transformation * on an X, Y and Z basis. * @return StrColumn */ public StrColumn getSymmetryOperation() { return delegate.getColumn("symmetry_operation", DelegatingStrColumn::new); } /** * Flag indicating unit matrix * @return StrColumn */ public StrColumn getAtUnitMatrix() { return delegate.getColumn("at_unit_matrix", DelegatingStrColumn::new); } /** * This data item is the author provided chain names for the * assembly * * This item may be expressed as a comma separated list of identifiers. * @return StrColumn */ public StrColumn getChainIdList() { return delegate.getColumn("chain_id_list", DelegatingStrColumn::new); } /** * Flag indicating that all polymer chains are used in the assembly * @return StrColumn */ public StrColumn getAllChains() { return delegate.getColumn("all_chains", DelegatingStrColumn::new); } /** * Angular rotation (degrees) along the helical axis * @return FloatColumn */ public FloatColumn getHelicalRotation() { return delegate.getColumn("helical_rotation", DelegatingFloatColumn::new); } /** * The axial rise per subunit in the helical assembly. * @return FloatColumn */ public FloatColumn getHelicalRise() { return delegate.getColumn("helical_rise", DelegatingFloatColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxStructAssemblyProp.java000066400000000000000000000032341476632315300331270ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Properties and features of structural assemblies. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxStructAssemblyProp extends DelegatingCategory { public PdbxStructAssemblyProp(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "biol_id": return getBiolId(); case "type": return getType(); case "value": return getValue(); case "details": return getDetails(); default: return new DelegatingColumn(column); } } /** * The identifier for the assembly used in category PDBX_STRUCT_ASSEMBLY. * @return StrColumn */ public StrColumn getBiolId() { return delegate.getColumn("biol_id", DelegatingStrColumn::new); } /** * The property type for the assembly. * @return StrColumn */ public StrColumn getType() { return delegate.getColumn("type", DelegatingStrColumn::new); } /** * The value of the assembly property. * @return StrColumn */ public StrColumn getValue() { return delegate.getColumn("value", DelegatingStrColumn::new); } /** * Additional details about this assembly property. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } }PdbxStructAssemblyPropDepositorInfo.java000066400000000000000000000034511476632315300355560ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mmpackage org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_STRUCT_ASSEMBLY_PROP_DEPOSITOR_INFO category capture * depositor provided information related to the archival cateogory * PDBX_STRUCT_ASSEMBLY_PROP. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxStructAssemblyPropDepositorInfo extends DelegatingCategory { public PdbxStructAssemblyPropDepositorInfo(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "biol_id": return getBiolId(); case "type": return getType(); case "value": return getValue(); case "details": return getDetails(); default: return new DelegatingColumn(column); } } /** * The identifier for the assembly used in category STRUCT_BIOL. * @return StrColumn */ public StrColumn getBiolId() { return delegate.getColumn("biol_id", DelegatingStrColumn::new); } /** * The property type for the assembly. * @return StrColumn */ public StrColumn getType() { return delegate.getColumn("type", DelegatingStrColumn::new); } /** * The value of the assembly property. * @return StrColumn */ public StrColumn getValue() { return delegate.getColumn("value", DelegatingStrColumn::new); } /** * Additional details about this assembly property. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxStructAsymGen.java000066400000000000000000000035001476632315300320460ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_STRUCT_ASYM_GEN category record details about * the generation of the crystallographic asymmetric unit. The * PDBX_STRUCT_ASYM_GEN data items provide the specifications of the * components that constitute the asymmetric unit in terms of cartesian * transformations of deposited coordinates. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxStructAsymGen extends DelegatingCategory { public PdbxStructAsymGen(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "entity_inst_id": return getEntityInstId(); case "asym_id": return getAsymId(); case "oper_expression": return getOperExpression(); default: return new DelegatingColumn(column); } } /** * This data item is a pointer to _pdbx_struct_entity_inst.id in * the PDBX_STRUCT_ENTITY_INST category. * @return StrColumn */ public StrColumn getEntityInstId() { return delegate.getColumn("entity_inst_id", DelegatingStrColumn::new); } /** * This data item is a pointer to _struct_asym.id in the * STRUCT_ASYM category. * @return StrColumn */ public StrColumn getAsymId() { return delegate.getColumn("asym_id", DelegatingStrColumn::new); } /** * Identifies the operation from category PDBX_STRUCT_OPER_LIST. * @return StrColumn */ public StrColumn getOperExpression() { return delegate.getColumn("oper_expression", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxStructBiolFunc.java000066400000000000000000000030361476632315300322100ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_STRUCT_BIOL_FUNC category record details about * the function of a particular biological assembly. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxStructBiolFunc extends DelegatingCategory { public PdbxStructBiolFunc(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "biol_id": return getBiolId(); case "function": return getFunction(); default: return new DelegatingColumn(column); } } /** * A code which must uniquely identify each function assigned to * a biological assembly. * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * This data item is a pointer to _struct_biol.id in the STRUCT_BIOL * category. * @return StrColumn */ public StrColumn getBiolId() { return delegate.getColumn("biol_id", DelegatingStrColumn::new); } /** * The function assigned to the biological assembly. * @return StrColumn */ public StrColumn getFunction() { return delegate.getColumn("function", DelegatingStrColumn::new); } }PdbxStructChemCompDiagnostics.java000066400000000000000000000061261476632315300343160ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mmpackage org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_STRUCT_CHEM_COMP_DIAGNOSTICS category provides * structural diagnostics in chemical components instances. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxStructChemCompDiagnostics extends DelegatingCategory { public PdbxStructChemCompDiagnostics(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "details": return getDetails(); case "type": return getType(); case "pdb_strand_id": return getPdbStrandId(); case "asym_id": return getAsymId(); case "auth_seq_id": return getAuthSeqId(); case "seq_num": return getSeqNum(); case "auth_comp_id": return getAuthCompId(); case "pdb_ins_code": return getPdbInsCode(); case "ordinal": return getOrdinal(); default: return new DelegatingColumn(column); } } /** * Special structural details about this chemical component. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } /** * A classification of the diagnostic for the chemical * component instance * @return StrColumn */ public StrColumn getType() { return delegate.getColumn("type", DelegatingStrColumn::new); } /** * PDB strand/chain id. * @return StrColumn */ public StrColumn getPdbStrandId() { return delegate.getColumn("pdb_strand_id", DelegatingStrColumn::new); } /** * Instance identifier for the polymer molecule. * @return StrColumn */ public StrColumn getAsymId() { return delegate.getColumn("asym_id", DelegatingStrColumn::new); } /** * PDB position in the sequence. * @return StrColumn */ public StrColumn getAuthSeqId() { return delegate.getColumn("auth_seq_id", DelegatingStrColumn::new); } /** * Position in the sequence. * @return IntColumn */ public IntColumn getSeqNum() { return delegate.getColumn("seq_num", DelegatingIntColumn::new); } /** * PDB component ID * @return StrColumn */ public StrColumn getAuthCompId() { return delegate.getColumn("auth_comp_id", DelegatingStrColumn::new); } /** * Insertion code of the monomer or ligand . * @return StrColumn */ public StrColumn getPdbInsCode() { return delegate.getColumn("pdb_ins_code", DelegatingStrColumn::new); } /** * An ordinal index for this category * @return IntColumn */ public IntColumn getOrdinal() { return delegate.getColumn("ordinal", DelegatingIntColumn::new); } }PdbxStructChemCompFeature.java000066400000000000000000000061111476632315300334340ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mmpackage org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_STRUCT_CHEM_COMP_FEATURE category provides * structural annotations in chemical components instances. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxStructChemCompFeature extends DelegatingCategory { public PdbxStructChemCompFeature(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "details": return getDetails(); case "type": return getType(); case "pdb_strand_id": return getPdbStrandId(); case "asym_id": return getAsymId(); case "auth_seq_id": return getAuthSeqId(); case "seq_num": return getSeqNum(); case "auth_comp_id": return getAuthCompId(); case "pdb_ins_code": return getPdbInsCode(); case "ordinal": return getOrdinal(); default: return new DelegatingColumn(column); } } /** * Special structural details about this chemical component. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } /** * A classification of the annotation for the chemical * component instance * @return StrColumn */ public StrColumn getType() { return delegate.getColumn("type", DelegatingStrColumn::new); } /** * PDB strand/chain id. * @return StrColumn */ public StrColumn getPdbStrandId() { return delegate.getColumn("pdb_strand_id", DelegatingStrColumn::new); } /** * Instance identifier for the polymer molecule. * @return StrColumn */ public StrColumn getAsymId() { return delegate.getColumn("asym_id", DelegatingStrColumn::new); } /** * PDB position in the sequence. * @return StrColumn */ public StrColumn getAuthSeqId() { return delegate.getColumn("auth_seq_id", DelegatingStrColumn::new); } /** * Position in the sequence. * @return IntColumn */ public IntColumn getSeqNum() { return delegate.getColumn("seq_num", DelegatingIntColumn::new); } /** * PDB component ID * @return StrColumn */ public StrColumn getAuthCompId() { return delegate.getColumn("auth_comp_id", DelegatingStrColumn::new); } /** * Insertion code of the monomer or ligand . * @return StrColumn */ public StrColumn getPdbInsCode() { return delegate.getColumn("pdb_ins_code", DelegatingStrColumn::new); } /** * An ordinal index for this category * @return IntColumn */ public IntColumn getOrdinal() { return delegate.getColumn("ordinal", DelegatingIntColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxStructConnAngle.java000066400000000000000000000424021476632315300323530ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_STRUCT_CONN_ANGLE category record the angles * in connections between portions of the structure. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxStructConnAngle extends DelegatingCategory { public PdbxStructConnAngle(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "ptnr1_label_alt_id": return getPtnr1LabelAltId(); case "ptnr1_label_asym_id": return getPtnr1LabelAsymId(); case "ptnr1_label_atom_id": return getPtnr1LabelAtomId(); case "ptnr1_label_comp_id": return getPtnr1LabelCompId(); case "ptnr1_label_seq_id": return getPtnr1LabelSeqId(); case "ptnr1_auth_asym_id": return getPtnr1AuthAsymId(); case "ptnr1_auth_atom_id": return getPtnr1AuthAtomId(); case "ptnr1_auth_comp_id": return getPtnr1AuthCompId(); case "ptnr1_auth_seq_id": return getPtnr1AuthSeqId(); case "ptnr1_symmetry": return getPtnr1Symmetry(); case "ptnr2_label_alt_id": return getPtnr2LabelAltId(); case "ptnr2_label_asym_id": return getPtnr2LabelAsymId(); case "ptnr2_label_atom_id": return getPtnr2LabelAtomId(); case "ptnr2_label_comp_id": return getPtnr2LabelCompId(); case "ptnr2_label_seq_id": return getPtnr2LabelSeqId(); case "ptnr2_auth_asym_id": return getPtnr2AuthAsymId(); case "ptnr2_auth_atom_id": return getPtnr2AuthAtomId(); case "ptnr2_auth_comp_id": return getPtnr2AuthCompId(); case "ptnr2_auth_seq_id": return getPtnr2AuthSeqId(); case "ptnr2_symmetry": return getPtnr2Symmetry(); case "ptnr1_PDB_ins_code": return getPtnr1PDBInsCode(); case "ptnr1_auth_alt_id": return getPtnr1AuthAltId(); case "ptnr2_PDB_ins_code": return getPtnr2PDBInsCode(); case "ptnr2_auth_alt_id": return getPtnr2AuthAltId(); case "ptnr3_auth_alt_id": return getPtnr3AuthAltId(); case "ptnr3_auth_asym_id": return getPtnr3AuthAsymId(); case "ptnr3_auth_atom_id": return getPtnr3AuthAtomId(); case "ptnr3_auth_comp_id": return getPtnr3AuthCompId(); case "ptnr3_PDB_ins_code": return getPtnr3PDBInsCode(); case "ptnr3_auth_seq_id": return getPtnr3AuthSeqId(); case "ptnr3_label_alt_id": return getPtnr3LabelAltId(); case "ptnr3_label_asym_id": return getPtnr3LabelAsymId(); case "ptnr3_label_atom_id": return getPtnr3LabelAtomId(); case "ptnr3_label_comp_id": return getPtnr3LabelCompId(); case "ptnr3_label_seq_id": return getPtnr3LabelSeqId(); case "ptnr3_symmetry": return getPtnr3Symmetry(); case "value": return getValue(); case "value_esd": return getValueEsd(); default: return new DelegatingColumn(column); } } /** * The value of _pdbx_struct_conn_angle.id must uniquely identify a record in * the PDBX_STRUCT_CONN_ANGLE list. * * Note that this item need not be a number; it can be any unique * identifier. * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * A component of the identifier for partner 1 of the structure * angle. * * This data item is a pointer to _atom_site.label_alt_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getPtnr1LabelAltId() { return delegate.getColumn("ptnr1_label_alt_id", DelegatingStrColumn::new); } /** * A component of the identifier for partner 1 of the structure angle. * * This data item is a pointer to _atom_site.label_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getPtnr1LabelAsymId() { return delegate.getColumn("ptnr1_label_asym_id", DelegatingStrColumn::new); } /** * A component of the identifier for partner 1 of the structure angle. * This data item is a pointer to _atom_site.label_atom_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getPtnr1LabelAtomId() { return delegate.getColumn("ptnr1_label_atom_id", DelegatingStrColumn::new); } /** * A component of the identifier for partner 1 of the structure angle. * * This data item is a pointer to _atom_site.label_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getPtnr1LabelCompId() { return delegate.getColumn("ptnr1_label_comp_id", DelegatingStrColumn::new); } /** * A component of the identifier for partner 1 of the structure angle. * This data item is a pointer to _atom_site.label_seq_id in the * ATOM_SITE category. * @return IntColumn */ public IntColumn getPtnr1LabelSeqId() { return delegate.getColumn("ptnr1_label_seq_id", DelegatingIntColumn::new); } /** * A component of the identifier for partner 1 of the structure angle. * * This data item is a pointer to _atom_site.auth_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getPtnr1AuthAsymId() { return delegate.getColumn("ptnr1_auth_asym_id", DelegatingStrColumn::new); } /** * A component of the identifier for partner 1 of the structure angle. * * This data item is a pointer to _atom_site.auth_atom_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getPtnr1AuthAtomId() { return delegate.getColumn("ptnr1_auth_atom_id", DelegatingStrColumn::new); } /** * A component of the identifier for partner 1 of the structure angle. * * This data item is a pointer to _atom_site.auth_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getPtnr1AuthCompId() { return delegate.getColumn("ptnr1_auth_comp_id", DelegatingStrColumn::new); } /** * A component of the identifier for partner 1 of the structure angle. * * This data item is a pointer to _atom_site.auth_seq_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getPtnr1AuthSeqId() { return delegate.getColumn("ptnr1_auth_seq_id", DelegatingStrColumn::new); } /** * Describes the symmetry operation that should be applied to the * atom specified by _pdbx_struct_conn_angle.ptnr1_label* to generate the * first partner in the structure angle. * @return StrColumn */ public StrColumn getPtnr1Symmetry() { return delegate.getColumn("ptnr1_symmetry", DelegatingStrColumn::new); } /** * A component of the identifier for partner 2 of the structure angle. * This data item is a pointer to _atom_site.label_alt.id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getPtnr2LabelAltId() { return delegate.getColumn("ptnr2_label_alt_id", DelegatingStrColumn::new); } /** * A component of the identifier for partner 2 of the structure angle. * * This data item is a pointer to _atom_site.label_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getPtnr2LabelAsymId() { return delegate.getColumn("ptnr2_label_asym_id", DelegatingStrColumn::new); } /** * A component of the identifier for partner 2 of the structure angle. * * This data item is a pointer to _atom_site.label_atom_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getPtnr2LabelAtomId() { return delegate.getColumn("ptnr2_label_atom_id", DelegatingStrColumn::new); } /** * A component of the identifier for partner 2 of the structure angle. * * This data item is a pointer to _atom_site.label_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getPtnr2LabelCompId() { return delegate.getColumn("ptnr2_label_comp_id", DelegatingStrColumn::new); } /** * A component of the identifier for partner 2 of the structure angle. * * This data item is a pointer to _atom_site.label_seq_id in the * ATOM_SITE category. * @return IntColumn */ public IntColumn getPtnr2LabelSeqId() { return delegate.getColumn("ptnr2_label_seq_id", DelegatingIntColumn::new); } /** * A component of the identifier for partner 2 of the structure angle. * * This data item is a pointer to _atom_site.auth_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getPtnr2AuthAsymId() { return delegate.getColumn("ptnr2_auth_asym_id", DelegatingStrColumn::new); } /** * A component of the identifier for partner 2 of the structure angle. * * This data item is a pointer to _atom_site.auth_atom_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getPtnr2AuthAtomId() { return delegate.getColumn("ptnr2_auth_atom_id", DelegatingStrColumn::new); } /** * A component of the identifier for partner 2 of the structure angle. * * This data item is a pointer to _atom_site.auth_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getPtnr2AuthCompId() { return delegate.getColumn("ptnr2_auth_comp_id", DelegatingStrColumn::new); } /** * A component of the identifier for partner 2 of the structure angle. * * This data item is a pointer to _atom_site.auth_seq_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getPtnr2AuthSeqId() { return delegate.getColumn("ptnr2_auth_seq_id", DelegatingStrColumn::new); } /** * Describes the symmetry operation that should be applied to the * atom specified by _pdbx_struct_conn_angle.ptnr2_label* to generate the * second partner in the structure angle. * @return StrColumn */ public StrColumn getPtnr2Symmetry() { return delegate.getColumn("ptnr2_symmetry", DelegatingStrColumn::new); } /** * A component of the identifier for partner 1 of the structure angle. * * This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getPtnr1PDBInsCode() { return delegate.getColumn("ptnr1_PDB_ins_code", DelegatingStrColumn::new); } /** * A component of the identifier for partner 1 of the structure angle. * * This data item is a pointer to _atom_site.pdbx_auth_alt_id * in the ATOM_SITE category. * @return StrColumn */ public StrColumn getPtnr1AuthAltId() { return delegate.getColumn("ptnr1_auth_alt_id", DelegatingStrColumn::new); } /** * A component of the identifier for partner 1 of the structure angle. * * This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getPtnr2PDBInsCode() { return delegate.getColumn("ptnr2_PDB_ins_code", DelegatingStrColumn::new); } /** * A component of the identifier for partner 2 of the structure angle. * * This data item is a pointer to _atom_site.pdbx_auth_alt_id in * the ATOM_SITE category. * @return StrColumn */ public StrColumn getPtnr2AuthAltId() { return delegate.getColumn("ptnr2_auth_alt_id", DelegatingStrColumn::new); } /** * A component of the identifier for partner 3 of the structure angle. * * This data item is a pointer to _atom_site.pdbx_auth_alt_id in * the ATOM_SITE category. * @return StrColumn */ public StrColumn getPtnr3AuthAltId() { return delegate.getColumn("ptnr3_auth_alt_id", DelegatingStrColumn::new); } /** * A component of the identifier for partner 3 of the structure angle. * * This data item is a pointer to _atom_site.auth_asym_id in * the ATOM_SITE category. * @return StrColumn */ public StrColumn getPtnr3AuthAsymId() { return delegate.getColumn("ptnr3_auth_asym_id", DelegatingStrColumn::new); } /** * A component of the identifier for partner 3 of the * structure angle. * * This data item is a pointer to _atom_site.auth_atom_id in * the ATOM_SITE category. * @return StrColumn */ public StrColumn getPtnr3AuthAtomId() { return delegate.getColumn("ptnr3_auth_atom_id", DelegatingStrColumn::new); } /** * A component of the identifier for partner 3 of the structure angle. * * This data item is a pointer to _atom_site.auth_comp_id in * the ATOM_SITE category. * @return StrColumn */ public StrColumn getPtnr3AuthCompId() { return delegate.getColumn("ptnr3_auth_comp_id", DelegatingStrColumn::new); } /** * A component of the identifier for partner 3 of the structure angle. * * This data item is a pointer to _atom_site.pdbx_PDB_ins_code in * the ATOM_SITE category. * @return StrColumn */ public StrColumn getPtnr3PDBInsCode() { return delegate.getColumn("ptnr3_PDB_ins_code", DelegatingStrColumn::new); } /** * A component of the identifier for partner 1 of the structure angle. * * This data item is a pointer to _atom_site.auth_seq_id in * the ATOM_SITE category. * @return StrColumn */ public StrColumn getPtnr3AuthSeqId() { return delegate.getColumn("ptnr3_auth_seq_id", DelegatingStrColumn::new); } /** * A component of the identifier for partner 3 of the structure angle. * * This data item is a pointer to _atom_site.label_alt_id in * the ATOM_SITE category. * @return StrColumn */ public StrColumn getPtnr3LabelAltId() { return delegate.getColumn("ptnr3_label_alt_id", DelegatingStrColumn::new); } /** * A component of the identifier for partner 3 of the structure angle. * * This data item is a pointer to _atom_site.label_asym_id in * the ATOM_SITE category. * @return StrColumn */ public StrColumn getPtnr3LabelAsymId() { return delegate.getColumn("ptnr3_label_asym_id", DelegatingStrColumn::new); } /** * A component of the identifier for partner 3 of the structure angle. * * This data item is a pointer to _atom_site.label_atom_id in * the ATOM_SITE category. * @return StrColumn */ public StrColumn getPtnr3LabelAtomId() { return delegate.getColumn("ptnr3_label_atom_id", DelegatingStrColumn::new); } /** * A component of the identifier for partner 3 of the structure angle. * * This data item is a pointer to _atom_site.label_comp_id in * the ATOM_SITE category. * @return StrColumn */ public StrColumn getPtnr3LabelCompId() { return delegate.getColumn("ptnr3_label_comp_id", DelegatingStrColumn::new); } /** * A component of the identifier for partner 1 of the structure angle. * * This data item is a pointer to _atom_site.label_seq_id in * the ATOM_SITE category. * @return IntColumn */ public IntColumn getPtnr3LabelSeqId() { return delegate.getColumn("ptnr3_label_seq_id", DelegatingIntColumn::new); } /** * Describes the symmetry operation that should be applied to the * atom specified by _pdbx_struct_conn_angle.ptnr3_label* to generate the * first partner in the structure angle. * @return StrColumn */ public StrColumn getPtnr3Symmetry() { return delegate.getColumn("ptnr3_symmetry", DelegatingStrColumn::new); } /** * Angle in degrees defined by the three sites * _pdbx_struct_conn_angle.ptnr1_label_atom_id, * _pdbx_struct_conn_angle.ptnr2_label_atom_id * _pdbx_struct_conn_angle.ptnr3_label_atom_id * @return FloatColumn */ public FloatColumn getValue() { return delegate.getColumn("value", DelegatingFloatColumn::new); } /** * The standard uncertainty (estimated standard deviation) * of _pdbx_struct_conn_angle.value * @return FloatColumn */ public FloatColumn getValueEsd() { return delegate.getColumn("value_esd", DelegatingFloatColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxStructEntityInst.java000066400000000000000000000035501476632315300326220ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_STRUCT_ENTITY_INST category record details about the * structural elements in the deposited entry. The entity instance is a method * neutral identifier for the observed molecular entities in the deposited coordinate * set. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxStructEntityInst extends DelegatingCategory { public PdbxStructEntityInst(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "details": return getDetails(); case "entity_id": return getEntityId(); case "id": return getId(); default: return new DelegatingColumn(column); } } /** * A description of special aspects of this portion of the contents * of the deposited unit. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } /** * This data item is a pointer to _entity.id in the ENTITY category. * @return StrColumn */ public StrColumn getEntityId() { return delegate.getColumn("entity_id", DelegatingStrColumn::new); } /** * The value of _pdbx_struct_entity_inst.id must uniquely identify a record in * the PDBX_STRUCT_ENTITY_INST list. * * The entity instance is a method neutral identifier for the observed * molecular entities in the deposited coordinate set. * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } }PdbxStructGroupComponentRange.java000066400000000000000000000212301476632315300343600ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mmpackage org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_STRUCT_GROUP_COMPONENT_RANGE category define a structural * group as a continuous span chemical components. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxStructGroupComponentRange extends DelegatingCategory { public PdbxStructGroupComponentRange(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "ordinal": return getOrdinal(); case "struct_group_id": return getStructGroupId(); case "PDB_model_num": return getPDBModelNum(); case "beg_auth_asym_id": return getBegAuthAsymId(); case "beg_auth_comp_id": return getBegAuthCompId(); case "beg_auth_seq_id": return getBegAuthSeqId(); case "beg_PDB_ins_code": return getBegPDBInsCode(); case "beg_label_asym_id": return getBegLabelAsymId(); case "beg_label_comp_id": return getBegLabelCompId(); case "beg_label_seq_id": return getBegLabelSeqId(); case "beg_label_alt_id": return getBegLabelAltId(); case "end_auth_asym_id": return getEndAuthAsymId(); case "end_auth_comp_id": return getEndAuthCompId(); case "end_auth_seq_id": return getEndAuthSeqId(); case "end_PDB_ins_code": return getEndPDBInsCode(); case "end_label_asym_id": return getEndLabelAsymId(); case "end_label_comp_id": return getEndLabelCompId(); case "end_label_seq_id": return getEndLabelSeqId(); case "end_label_alt_id": return getEndLabelAltId(); default: return new DelegatingColumn(column); } } /** * The value of _pdbx_struct_group_component_range.id must uniquely identify * a record in the PDBX_STRUCT_GROUP_COMPONENT_RANGE list. * @return IntColumn */ public IntColumn getOrdinal() { return delegate.getColumn("ordinal", DelegatingIntColumn::new); } /** * This data item is a pointer to _pdbx_struct_group_list.struct_group_id in the * PDBX_STRUCT_GROUP_LIST category. * @return StrColumn */ public StrColumn getStructGroupId() { return delegate.getColumn("struct_group_id", DelegatingStrColumn::new); } /** * Part of the identifier for the component range in this group assignment. * * This data item is a pointer to _atom_site.pdbx_PDB_model_num in the * ATOM_SITE category. * @return IntColumn */ public IntColumn getPDBModelNum() { return delegate.getColumn("PDB_model_num", DelegatingIntColumn::new); } /** * Part of the identifier for the component range in this group assignment. * * This data item is a pointer to _atom_site.auth_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getBegAuthAsymId() { return delegate.getColumn("beg_auth_asym_id", DelegatingStrColumn::new); } /** * Part of the identifier for the component range in this group assignment. * * This data item is a pointer to _atom_site.auth_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getBegAuthCompId() { return delegate.getColumn("beg_auth_comp_id", DelegatingStrColumn::new); } /** * Part of the identifier for the component range in this group assignment. * * This data item is a pointer to _atom_site.auth_seq_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getBegAuthSeqId() { return delegate.getColumn("beg_auth_seq_id", DelegatingStrColumn::new); } /** * Part of the identifier for the component range in this group assignment. * * This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getBegPDBInsCode() { return delegate.getColumn("beg_PDB_ins_code", DelegatingStrColumn::new); } /** * Part of the identifier for the component range in this group assignment. * * This data item is a pointer to _atom_site.label_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getBegLabelAsymId() { return delegate.getColumn("beg_label_asym_id", DelegatingStrColumn::new); } /** * Part of the identifier for the component range in this group assignment. * * This data item is a pointer to _atom_site.label_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getBegLabelCompId() { return delegate.getColumn("beg_label_comp_id", DelegatingStrColumn::new); } /** * Part of the identifier for the component range in this group assignment. * * This data item is a pointer to _atom_site.label_seq_id in the * ATOM_SITE category. * @return IntColumn */ public IntColumn getBegLabelSeqId() { return delegate.getColumn("beg_label_seq_id", DelegatingIntColumn::new); } /** * Part of the identifier for the component range in this group assignment. * * This data item is a pointer to _atom_site.label_alt_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getBegLabelAltId() { return delegate.getColumn("beg_label_alt_id", DelegatingStrColumn::new); } /** * Part of the identifier for the component range in this group assignment. * * This data item is a pointer to _atom_site.auth_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getEndAuthAsymId() { return delegate.getColumn("end_auth_asym_id", DelegatingStrColumn::new); } /** * Part of the identifier for the component range in this group assignment. * * This data item is a pointer to _atom_site.auth_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getEndAuthCompId() { return delegate.getColumn("end_auth_comp_id", DelegatingStrColumn::new); } /** * Part of the identifier for the component range in this group assignment. * * This data item is a pointer to _atom_site.auth_seq_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getEndAuthSeqId() { return delegate.getColumn("end_auth_seq_id", DelegatingStrColumn::new); } /** * Part of the identifier for the component range in this group assignment. * * This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getEndPDBInsCode() { return delegate.getColumn("end_PDB_ins_code", DelegatingStrColumn::new); } /** * Part of the identifier for the component range in this group assignment. * * This data item is a pointer to _atom_site.label_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getEndLabelAsymId() { return delegate.getColumn("end_label_asym_id", DelegatingStrColumn::new); } /** * Part of the identifier for the component range in this group assignment. * * This data item is a pointer to _atom_site.label_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getEndLabelCompId() { return delegate.getColumn("end_label_comp_id", DelegatingStrColumn::new); } /** * Part of the identifier for the component range in this group assignment. * * This data item is a pointer to _atom_site.label_seq_id in the * ATOM_SITE category. * @return IntColumn */ public IntColumn getEndLabelSeqId() { return delegate.getColumn("end_label_seq_id", DelegatingIntColumn::new); } /** * Part of the identifier for the component range in this group assignment. * * This data item is a pointer to _atom_site.label_alt_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getEndLabelAltId() { return delegate.getColumn("end_label_alt_id", DelegatingStrColumn::new); } }PdbxStructGroupComponents.java000066400000000000000000000124171476632315300335750ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mmpackage org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_STRUCT_GROUP_COMPONENTS category list component-level * group assignments within the entry. Groups are defined and described in category * PDBX_STRUCT_GROUP_LIST. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxStructGroupComponents extends DelegatingCategory { public PdbxStructGroupComponents(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "ordinal": return getOrdinal(); case "struct_group_id": return getStructGroupId(); case "PDB_model_num": return getPDBModelNum(); case "auth_asym_id": return getAuthAsymId(); case "auth_comp_id": return getAuthCompId(); case "auth_seq_id": return getAuthSeqId(); case "PDB_ins_code": return getPDBInsCode(); case "label_asym_id": return getLabelAsymId(); case "label_comp_id": return getLabelCompId(); case "label_seq_id": return getLabelSeqId(); case "label_alt_id": return getLabelAltId(); default: return new DelegatingColumn(column); } } /** * The value of _pdbx_struct_group_components.ordinal must uniquely identify * each item in the PDBX_STRUCT_GROUP_COMPONENTS list. * * This is an integer serial number. * @return IntColumn */ public IntColumn getOrdinal() { return delegate.getColumn("ordinal", DelegatingIntColumn::new); } /** * The value of _pdbx_struct_group_components.group_id identifies the group * assignment for the component. This is a reference to the identifier for * group definition in category PDBX_STRUCT_GROUP_LIST. * @return StrColumn */ public StrColumn getStructGroupId() { return delegate.getColumn("struct_group_id", DelegatingStrColumn::new); } /** * Part of the identifier for the component in this group assignment. * * This data item is a pointer to _atom_site.pdbx_PDB_model_num in the * ATOM_SITE category. * @return IntColumn */ public IntColumn getPDBModelNum() { return delegate.getColumn("PDB_model_num", DelegatingIntColumn::new); } /** * Part of the identifier for the component in this group assignment. * * This data item is a pointer to _atom_site.auth_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthAsymId() { return delegate.getColumn("auth_asym_id", DelegatingStrColumn::new); } /** * Part of the identifier for the component in this group assignment. * * This data item is a pointer to _atom_site.auth_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthCompId() { return delegate.getColumn("auth_comp_id", DelegatingStrColumn::new); } /** * Part of the identifier for the component in this group assignment. * * This data item is a pointer to _atom_site.auth_seq_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthSeqId() { return delegate.getColumn("auth_seq_id", DelegatingStrColumn::new); } /** * Part of the identifier for the component in this group assignment. * * This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getPDBInsCode() { return delegate.getColumn("PDB_ins_code", DelegatingStrColumn::new); } /** * Part of the identifier for the component in this group assignment. * * This data item is a pointer to _atom_site.label_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getLabelAsymId() { return delegate.getColumn("label_asym_id", DelegatingStrColumn::new); } /** * Part of the identifier for the component in this group assignment. * * This data item is a pointer to _atom_site.label_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getLabelCompId() { return delegate.getColumn("label_comp_id", DelegatingStrColumn::new); } /** * Part of the identifier for the component in this group assignment. * * This data item is a pointer to _atom_site.label_seq_id in the * ATOM_SITE category. * @return IntColumn */ public IntColumn getLabelSeqId() { return delegate.getColumn("label_seq_id", DelegatingIntColumn::new); } /** * Part of the identifier for the component in this group assignment. * * This data item is a pointer to _atom_site.label_alt_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getLabelAltId() { return delegate.getColumn("label_alt_id", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxStructGroupList.java000066400000000000000000000060541476632315300324420ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_STRUCT_GROUP_LIST define groups of related components * or atoms. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxStructGroupList extends DelegatingCategory { public PdbxStructGroupList(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "struct_group_id": return getStructGroupId(); case "name": return getName(); case "type": return getType(); case "group_enumeration_type": return getGroupEnumerationType(); case "description": return getDescription(); case "selection": return getSelection(); case "selection_details": return getSelectionDetails(); default: return new DelegatingColumn(column); } } /** * The unique identifier for the group. * @return StrColumn */ public StrColumn getStructGroupId() { return delegate.getColumn("struct_group_id", DelegatingStrColumn::new); } /** * The name of the group. * @return StrColumn */ public StrColumn getName() { return delegate.getColumn("name", DelegatingStrColumn::new); } /** * A selected list of group types. * @return StrColumn */ public StrColumn getType() { return delegate.getColumn("type", DelegatingStrColumn::new); } /** * The manner in which the group is defined. Groups consist of collections * within the set of deposited coordinates which can be defined in terms of * a list of chemical components in category PDBX_STRUCT_GROUP_COMPONENTS, * ranges of chemical components in PDBX_STRUCT_GROUP_COMPONENT_RANGE, * or as individual atoms using _atom_site.pdbx_group_id. * * Groups can be composed of selections from multiple categories in which * case the enumeration types are separated by commas. * @return StrColumn */ public StrColumn getGroupEnumerationType() { return delegate.getColumn("group_enumeration_type", DelegatingStrColumn::new); } /** * The description of the group. * @return StrColumn */ public StrColumn getDescription() { return delegate.getColumn("description", DelegatingStrColumn::new); } /** * A qualification of the subset of atoms in the group. * @return StrColumn */ public StrColumn getSelection() { return delegate.getColumn("selection", DelegatingStrColumn::new); } /** * A text description of subset of the atom selection in the group. * @return StrColumn */ public StrColumn getSelectionDetails() { return delegate.getColumn("selection_details", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxStructInfo.java000066400000000000000000000025441476632315300314050ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Special features of this structural entry. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxStructInfo extends DelegatingCategory { public PdbxStructInfo(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "type": return getType(); case "value": return getValue(); case "details": return getDetails(); default: return new DelegatingColumn(column); } } /** * The information category/type for this item. * @return StrColumn */ public StrColumn getType() { return delegate.getColumn("type", DelegatingStrColumn::new); } /** * The value of this information item. * @return StrColumn */ public StrColumn getValue() { return delegate.getColumn("value", DelegatingStrColumn::new); } /** * Additional details about this information item. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxStructLegacyOperList.java000066400000000000000000000124071476632315300333770ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_STRUCT_LEGACY_OPER_LIST category describe * Cartesian rotation and translation operations required to * generate or transform the coordinates deposited with this entry. * * This category provides a container for matrices used to construct * icosahedral assemblies in legacy entries. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxStructLegacyOperList extends DelegatingCategory { public PdbxStructLegacyOperList(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "name": return getName(); case "matrix[1][1]": return getMatrix11(); case "matrix[1][2]": return getMatrix12(); case "matrix[1][3]": return getMatrix13(); case "matrix[2][1]": return getMatrix21(); case "matrix[2][2]": return getMatrix22(); case "matrix[2][3]": return getMatrix23(); case "matrix[3][1]": return getMatrix31(); case "matrix[3][2]": return getMatrix32(); case "matrix[3][3]": return getMatrix33(); case "vector[1]": return getVector1(); case "vector[2]": return getVector2(); case "vector[3]": return getVector3(); default: return new DelegatingColumn(column); } } /** * This integer value must uniquely identify a * record in the PDBX_STRUCT_LEGACY_OPER_LIST list. * @return IntColumn */ public IntColumn getId() { return delegate.getColumn("id", DelegatingIntColumn::new); } /** * A descriptive name for the transformation operation. * @return StrColumn */ public StrColumn getName() { return delegate.getColumn("name", DelegatingStrColumn::new); } /** * The elements of the 3x3 matrix component of the * transformation operation. * @return FloatColumn */ public FloatColumn getMatrix11() { return delegate.getColumn("matrix[1][1]", DelegatingFloatColumn::new); } /** * The elements of the 3x3 matrix component of the * transformation operation. * @return FloatColumn */ public FloatColumn getMatrix12() { return delegate.getColumn("matrix[1][2]", DelegatingFloatColumn::new); } /** * The elements of the 3x3 matrix component of the * transformation operation. * @return FloatColumn */ public FloatColumn getMatrix13() { return delegate.getColumn("matrix[1][3]", DelegatingFloatColumn::new); } /** * The elements of the 3x3 matrix component of the * transformation operation. * @return FloatColumn */ public FloatColumn getMatrix21() { return delegate.getColumn("matrix[2][1]", DelegatingFloatColumn::new); } /** * The elements of the 3x3 matrix component of the * transformation operation. * @return FloatColumn */ public FloatColumn getMatrix22() { return delegate.getColumn("matrix[2][2]", DelegatingFloatColumn::new); } /** * The elements of the 3x3 matrix component of the * transformation operation. * @return FloatColumn */ public FloatColumn getMatrix23() { return delegate.getColumn("matrix[2][3]", DelegatingFloatColumn::new); } /** * The elements of the 3x3 matrix component of the * transformation operation. * @return FloatColumn */ public FloatColumn getMatrix31() { return delegate.getColumn("matrix[3][1]", DelegatingFloatColumn::new); } /** * The elements of the 3x3 matrix component of the * transformation operation. * @return FloatColumn */ public FloatColumn getMatrix32() { return delegate.getColumn("matrix[3][2]", DelegatingFloatColumn::new); } /** * The elements of the 3x3 matrix component of the * transformation operation. * @return FloatColumn */ public FloatColumn getMatrix33() { return delegate.getColumn("matrix[3][3]", DelegatingFloatColumn::new); } /** * The elements of the three-element vector component of the * transformation operation. * @return FloatColumn */ public FloatColumn getVector1() { return delegate.getColumn("vector[1]", DelegatingFloatColumn::new); } /** * The elements of the three-element vector component of the * transformation operation. * @return FloatColumn */ public FloatColumn getVector2() { return delegate.getColumn("vector[2]", DelegatingFloatColumn::new); } /** * The elements of the three-element vector component of the * transformation operation. * @return FloatColumn */ public FloatColumn getVector3() { return delegate.getColumn("vector[3]", DelegatingFloatColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxStructLink.java000066400000000000000000000172061476632315300314100ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_STRUCT_LINK category record details about * covalent linkages in the structure. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxStructLink extends DelegatingCategory { public PdbxStructLink(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "type": return getType(); case "ptnr1_label_alt_id": return getPtnr1LabelAltId(); case "ptnr1_label_asym_id": return getPtnr1LabelAsymId(); case "ptnr1_label_atom_id": return getPtnr1LabelAtomId(); case "ptnr1_label_comp_id": return getPtnr1LabelCompId(); case "ptnr1_label_seq_id": return getPtnr1LabelSeqId(); case "ptnr1_label_ins_code": return getPtnr1LabelInsCode(); case "ptnr1_symmetry": return getPtnr1Symmetry(); case "ptnr2_label_alt_id": return getPtnr2LabelAltId(); case "ptnr2_label_asym_id": return getPtnr2LabelAsymId(); case "ptnr2_label_atom_id": return getPtnr2LabelAtomId(); case "ptnr2_label_comp_id": return getPtnr2LabelCompId(); case "ptnr2_label_seq_id": return getPtnr2LabelSeqId(); case "ptnr2_label_ins_code": return getPtnr2LabelInsCode(); case "ptnr2_symmetry": return getPtnr2Symmetry(); case "details": return getDetails(); case "pdbx_dist_value": return getPdbxDistValue(); default: return new DelegatingColumn(column); } } /** * The value of _pdbx_struct_link.id must uniquely identify a record in * the PDBX_STRUCT_LINK list. * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * The chemical or structural type of the interaction. * @return StrColumn */ public StrColumn getType() { return delegate.getColumn("type", DelegatingStrColumn::new); } /** * A component of the identifier for partner 1 of the structure * connection. * @return StrColumn */ public StrColumn getPtnr1LabelAltId() { return delegate.getColumn("ptnr1_label_alt_id", DelegatingStrColumn::new); } /** * A component of the identifier for partner 1 of the structure * connection. * * This data item is a pointer to _atom_site.label_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getPtnr1LabelAsymId() { return delegate.getColumn("ptnr1_label_asym_id", DelegatingStrColumn::new); } /** * A component of the identifier for partner 1 of the structure * connection. * * This data item is a pointer to _chem_comp_atom.atom_id in the * CHEM_COMP_ATOM category. * @return StrColumn */ public StrColumn getPtnr1LabelAtomId() { return delegate.getColumn("ptnr1_label_atom_id", DelegatingStrColumn::new); } /** * A component of the identifier for partner 1 of the structure * connection. * * This data item is a pointer to _atom_site.label_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getPtnr1LabelCompId() { return delegate.getColumn("ptnr1_label_comp_id", DelegatingStrColumn::new); } /** * A component of the identifier for partner 1 of the structure * connection. * * This data item is a pointer to _atom_site.label_seq_id in the * ATOM_SITE category. * @return IntColumn */ public IntColumn getPtnr1LabelSeqId() { return delegate.getColumn("ptnr1_label_seq_id", DelegatingIntColumn::new); } /** * A component of the identifier for partner 1 of the structure * connection. * @return StrColumn */ public StrColumn getPtnr1LabelInsCode() { return delegate.getColumn("ptnr1_label_ins_code", DelegatingStrColumn::new); } /** * Describes the symmetry operation that should be applied to the * atom set specified by _pdbx_struct_link.ptnr1_label* to generate the * first partner in the structure connection. * @return StrColumn */ public StrColumn getPtnr1Symmetry() { return delegate.getColumn("ptnr1_symmetry", DelegatingStrColumn::new); } /** * A component of the identifier for partner 2 of the structure * connection. * * This data item is a pointer to _atom_sites_alt.id in the * ATOM_SITES_ALT category. * @return StrColumn */ public StrColumn getPtnr2LabelAltId() { return delegate.getColumn("ptnr2_label_alt_id", DelegatingStrColumn::new); } /** * A component of the identifier for partner 2 of the structure * connection. * * This data item is a pointer to _atom_site.label_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getPtnr2LabelAsymId() { return delegate.getColumn("ptnr2_label_asym_id", DelegatingStrColumn::new); } /** * A component of the identifier for partner 2 of the structure * connection. * * This data item is a pointer to _chem_comp_atom.atom_id in the * CHEM_COMP_ATOM category. * @return StrColumn */ public StrColumn getPtnr2LabelAtomId() { return delegate.getColumn("ptnr2_label_atom_id", DelegatingStrColumn::new); } /** * A component of the identifier for partner 2 of the structure * connection. * * This data item is a pointer to _atom_site.label_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getPtnr2LabelCompId() { return delegate.getColumn("ptnr2_label_comp_id", DelegatingStrColumn::new); } /** * A component of the identifier for partner 2 of the structure * connection. * * This data item is a pointer to _atom_site.label_seq_id in the * ATOM_SITE category. * @return IntColumn */ public IntColumn getPtnr2LabelSeqId() { return delegate.getColumn("ptnr2_label_seq_id", DelegatingIntColumn::new); } /** * A component of the identifier for partner 2 of the structure * connection. * @return StrColumn */ public StrColumn getPtnr2LabelInsCode() { return delegate.getColumn("ptnr2_label_ins_code", DelegatingStrColumn::new); } /** * Describes the symmetry operation that should be applied to the * atom set specified by _pdbx_struct_link.ptnr2_label* to generate the * second partner in the structure connection. * @return StrColumn */ public StrColumn getPtnr2Symmetry() { return delegate.getColumn("ptnr2_symmetry", DelegatingStrColumn::new); } /** * Text description of the linkage. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } /** * The linkage distance in angstroms. * @return FloatColumn */ public FloatColumn getPdbxDistValue() { return delegate.getColumn("pdbx_dist_value", DelegatingFloatColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxStructModResidue.java000066400000000000000000000116051476632315300325500ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_STRUCT_MOD_RESIDUE category list the * modified polymer components in the entry and provide some * details describing the nature of the modification. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxStructModResidue extends DelegatingCategory { public PdbxStructModResidue(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "PDB_model_num": return getPDBModelNum(); case "auth_asym_id": return getAuthAsymId(); case "auth_comp_id": return getAuthCompId(); case "auth_seq_id": return getAuthSeqId(); case "PDB_ins_code": return getPDBInsCode(); case "label_asym_id": return getLabelAsymId(); case "label_comp_id": return getLabelCompId(); case "label_seq_id": return getLabelSeqId(); case "parent_comp_id": return getParentCompId(); case "details": return getDetails(); default: return new DelegatingColumn(column); } } /** * The value of _pdbx_struct_mod_residue.id must uniquely identify * each item in the PDBX_STRUCT_MOD_RESIDUE list. * * This is an integer serial number. * @return IntColumn */ public IntColumn getId() { return delegate.getColumn("id", DelegatingIntColumn::new); } /** * Part of the identifier for the modified polymer component. * * This data item is a pointer to _atom_site.pdbx_PDB_model_num in the * ATOM_SITE category. * @return IntColumn */ public IntColumn getPDBModelNum() { return delegate.getColumn("PDB_model_num", DelegatingIntColumn::new); } /** * Part of the identifier for the modified polymer component. * * This data item is a pointer to _atom_site.auth_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthAsymId() { return delegate.getColumn("auth_asym_id", DelegatingStrColumn::new); } /** * Part of the identifier for the modified polymer component. * * This data item is a pointer to _atom_site.auth_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthCompId() { return delegate.getColumn("auth_comp_id", DelegatingStrColumn::new); } /** * Part of the identifier for the modified polymer component. * * This data item is a pointer to _atom_site.auth_seq_id in the * ATOM_SITE category. * @return IntColumn */ public IntColumn getAuthSeqId() { return delegate.getColumn("auth_seq_id", DelegatingIntColumn::new); } /** * Part of the identifier for the modified polymer component. * * This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getPDBInsCode() { return delegate.getColumn("PDB_ins_code", DelegatingStrColumn::new); } /** * Part of the identifier for the modified polymer component. * * This data item is a pointer to _atom_site.label_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getLabelAsymId() { return delegate.getColumn("label_asym_id", DelegatingStrColumn::new); } /** * Part of the identifier for the modified polymer component. * * This data item is a pointer to _atom_site.label_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getLabelCompId() { return delegate.getColumn("label_comp_id", DelegatingStrColumn::new); } /** * Part of the identifier for the unobserved or zero occupancy residue. * * This data item is a pointer to _atom_site.label_seq_id in the * ATOM_SITE category. * @return IntColumn */ public IntColumn getLabelSeqId() { return delegate.getColumn("label_seq_id", DelegatingIntColumn::new); } /** * The parent component identifier for this modified polymer component. * @return StrColumn */ public StrColumn getParentCompId() { return delegate.getColumn("parent_comp_id", DelegatingStrColumn::new); } /** * Details of the modification for this polymer component. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxStructMsymGen.java000066400000000000000000000036441476632315300320730ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_STRUCT_MSYM_GEN category record details about * the generation of the minimal asymmetric unit. For instance, this * category can be used to provide this information for helical and point * symmetry systems. The PDBX_STRUCT_MSYM_GEN data items provide the * specifications of the components that constitute the asymmetric unit * in terms of cartesian transformations of deposited coordinates. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxStructMsymGen extends DelegatingCategory { public PdbxStructMsymGen(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "entity_inst_id": return getEntityInstId(); case "msym_id": return getMsymId(); case "oper_expression": return getOperExpression(); default: return new DelegatingColumn(column); } } /** * This data item is a pointer to _pdbx_struct_entity_inst.id in * the PDBX_STRUCT_ENTITY_INST category. * @return StrColumn */ public StrColumn getEntityInstId() { return delegate.getColumn("entity_inst_id", DelegatingStrColumn::new); } /** * Uniquely identifies the this structure instance in * point symmetry unit. * @return StrColumn */ public StrColumn getMsymId() { return delegate.getColumn("msym_id", DelegatingStrColumn::new); } /** * Identifies the operation from category PDBX_STRUCT_OPER_LIST. * @return StrColumn */ public StrColumn getOperExpression() { return delegate.getColumn("oper_expression", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxStructNcsVirusGen.java000066400000000000000000000034701476632315300327170ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_STRUCT_NCS_VIRUS_GEN category record details * about the generation of virus structures from NCS matrix operators. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxStructNcsVirusGen extends DelegatingCategory { public PdbxStructNcsVirusGen(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "oper_id": return getOperId(); case "asym_id": return getAsymId(); case "pdb_chain_id": return getPdbChainId(); default: return new DelegatingColumn(column); } } /** * Unique id for generator. * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * Identifies the NCS operation (_struct_ncs_oper.id) * @return IntColumn */ public IntColumn getOperId() { return delegate.getColumn("oper_id", DelegatingIntColumn::new); } /** * The NCS operation is applied to the component of * the asymmetric unit identified by this id. * @return StrColumn */ public StrColumn getAsymId() { return delegate.getColumn("asym_id", DelegatingStrColumn::new); } /** * The NCS operation is applied to the chain identified * by this id. * @return StrColumn */ public StrColumn getPdbChainId() { return delegate.getColumn("pdb_chain_id", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxStructOperList.java000066400000000000000000000137571476632315300322630ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_STRUCT_OPER_LIST category describe * Cartesian rotation and translation operations required to * generate or transform the coordinates deposited with this entry. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxStructOperList extends DelegatingCategory { public PdbxStructOperList(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "type": return getType(); case "name": return getName(); case "symmetry_operation": return getSymmetryOperation(); case "matrix[1][1]": return getMatrix11(); case "matrix[1][2]": return getMatrix12(); case "matrix[1][3]": return getMatrix13(); case "matrix[2][1]": return getMatrix21(); case "matrix[2][2]": return getMatrix22(); case "matrix[2][3]": return getMatrix23(); case "matrix[3][1]": return getMatrix31(); case "matrix[3][2]": return getMatrix32(); case "matrix[3][3]": return getMatrix33(); case "vector[1]": return getVector1(); case "vector[2]": return getVector2(); case "vector[3]": return getVector3(); case "full_matrix": return getFullMatrix(); default: return new DelegatingColumn(column); } } /** * This identifier code must uniquely identify a * record in the PDBX_STRUCT_OPER_LIST list. * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * A code to indicate the type of operator. * @return StrColumn */ public StrColumn getType() { return delegate.getColumn("type", DelegatingStrColumn::new); } /** * A descriptive name for the transformation operation. * @return StrColumn */ public StrColumn getName() { return delegate.getColumn("name", DelegatingStrColumn::new); } /** * The symmetry operation corresponding to the transformation operation. * @return StrColumn */ public StrColumn getSymmetryOperation() { return delegate.getColumn("symmetry_operation", DelegatingStrColumn::new); } /** * The elements of the 3x3 matrix component of the * transformation operation. * @return FloatColumn */ public FloatColumn getMatrix11() { return delegate.getColumn("matrix[1][1]", DelegatingFloatColumn::new); } /** * The elements of the 3x3 matrix component of the * transformation operation. * @return FloatColumn */ public FloatColumn getMatrix12() { return delegate.getColumn("matrix[1][2]", DelegatingFloatColumn::new); } /** * The elements of the 3x3 matrix component of the * transformation operation. * @return FloatColumn */ public FloatColumn getMatrix13() { return delegate.getColumn("matrix[1][3]", DelegatingFloatColumn::new); } /** * The elements of the 3x3 matrix component of the * transformation operation. * @return FloatColumn */ public FloatColumn getMatrix21() { return delegate.getColumn("matrix[2][1]", DelegatingFloatColumn::new); } /** * The elements of the 3x3 matrix component of the * transformation operation. * @return FloatColumn */ public FloatColumn getMatrix22() { return delegate.getColumn("matrix[2][2]", DelegatingFloatColumn::new); } /** * The elements of the 3x3 matrix component of the * transformation operation. * @return FloatColumn */ public FloatColumn getMatrix23() { return delegate.getColumn("matrix[2][3]", DelegatingFloatColumn::new); } /** * The elements of the 3x3 matrix component of the * transformation operation. * @return FloatColumn */ public FloatColumn getMatrix31() { return delegate.getColumn("matrix[3][1]", DelegatingFloatColumn::new); } /** * The elements of the 3x3 matrix component of the * transformation operation. * @return FloatColumn */ public FloatColumn getMatrix32() { return delegate.getColumn("matrix[3][2]", DelegatingFloatColumn::new); } /** * The elements of the 3x3 matrix component of the * transformation operation. * @return FloatColumn */ public FloatColumn getMatrix33() { return delegate.getColumn("matrix[3][3]", DelegatingFloatColumn::new); } /** * The elements of the three-element vector component of the * transformation operation. * @return FloatColumn */ public FloatColumn getVector1() { return delegate.getColumn("vector[1]", DelegatingFloatColumn::new); } /** * The elements of the three-element vector component of the * transformation operation. * @return FloatColumn */ public FloatColumn getVector2() { return delegate.getColumn("vector[2]", DelegatingFloatColumn::new); } /** * The elements of the three-element vector component of the * transformation operation. * @return FloatColumn */ public FloatColumn getVector3() { return delegate.getColumn("vector[3]", DelegatingFloatColumn::new); } /** * Transformation matrix as provided by depositor * @return StrColumn */ public StrColumn getFullMatrix() { return delegate.getColumn("full_matrix", DelegatingStrColumn::new); } }PdbxStructOperListDepositorInfo.java000066400000000000000000000133421476632315300346770ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mmpackage org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_STRUCT_OPER_LIST_DEPOSITOR_INFO category capture * depositor provided information related to the archival cateogory * PDBX_STRUCT_OPER_LIST. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxStructOperListDepositorInfo extends DelegatingCategory { public PdbxStructOperListDepositorInfo(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "type": return getType(); case "name": return getName(); case "symmetry_operation": return getSymmetryOperation(); case "matrix[1][1]": return getMatrix11(); case "matrix[1][2]": return getMatrix12(); case "matrix[1][3]": return getMatrix13(); case "matrix[2][1]": return getMatrix21(); case "matrix[2][2]": return getMatrix22(); case "matrix[2][3]": return getMatrix23(); case "matrix[3][1]": return getMatrix31(); case "matrix[3][2]": return getMatrix32(); case "matrix[3][3]": return getMatrix33(); case "vector[1]": return getVector1(); case "vector[2]": return getVector2(); case "vector[3]": return getVector3(); default: return new DelegatingColumn(column); } } /** * This identifier code must uniquely identify a * record in the PDBX_STRUCT_OPER_LIST_DEPOSITOR_INFO list. * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * A code to indicate the type of operator. * @return StrColumn */ public StrColumn getType() { return delegate.getColumn("type", DelegatingStrColumn::new); } /** * A descriptive name for the transformation operation. * @return StrColumn */ public StrColumn getName() { return delegate.getColumn("name", DelegatingStrColumn::new); } /** * The symmetry operation corresponding to the transformation operation. * @return StrColumn */ public StrColumn getSymmetryOperation() { return delegate.getColumn("symmetry_operation", DelegatingStrColumn::new); } /** * The elements of the 3x3 matrix component of the * transformation operation. * @return FloatColumn */ public FloatColumn getMatrix11() { return delegate.getColumn("matrix[1][1]", DelegatingFloatColumn::new); } /** * The elements of the 3x3 matrix component of the * transformation operation. * @return FloatColumn */ public FloatColumn getMatrix12() { return delegate.getColumn("matrix[1][2]", DelegatingFloatColumn::new); } /** * The elements of the 3x3 matrix component of the * transformation operation. * @return FloatColumn */ public FloatColumn getMatrix13() { return delegate.getColumn("matrix[1][3]", DelegatingFloatColumn::new); } /** * The elements of the 3x3 matrix component of the * transformation operation. * @return FloatColumn */ public FloatColumn getMatrix21() { return delegate.getColumn("matrix[2][1]", DelegatingFloatColumn::new); } /** * The elements of the 3x3 matrix component of the * transformation operation. * @return FloatColumn */ public FloatColumn getMatrix22() { return delegate.getColumn("matrix[2][2]", DelegatingFloatColumn::new); } /** * The elements of the 3x3 matrix component of the * transformation operation. * @return FloatColumn */ public FloatColumn getMatrix23() { return delegate.getColumn("matrix[2][3]", DelegatingFloatColumn::new); } /** * The elements of the 3x3 matrix component of the * transformation operation. * @return FloatColumn */ public FloatColumn getMatrix31() { return delegate.getColumn("matrix[3][1]", DelegatingFloatColumn::new); } /** * The elements of the 3x3 matrix component of the * transformation operation. * @return FloatColumn */ public FloatColumn getMatrix32() { return delegate.getColumn("matrix[3][2]", DelegatingFloatColumn::new); } /** * The elements of the 3x3 matrix component of the * transformation operation. * @return FloatColumn */ public FloatColumn getMatrix33() { return delegate.getColumn("matrix[3][3]", DelegatingFloatColumn::new); } /** * The elements of the three-element vector component of the * transformation operation. * @return FloatColumn */ public FloatColumn getVector1() { return delegate.getColumn("vector[1]", DelegatingFloatColumn::new); } /** * The elements of the three-element vector component of the * transformation operation. * @return FloatColumn */ public FloatColumn getVector2() { return delegate.getColumn("vector[2]", DelegatingFloatColumn::new); } /** * The elements of the three-element vector component of the * transformation operation. * @return FloatColumn */ public FloatColumn getVector3() { return delegate.getColumn("vector[3]", DelegatingFloatColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxStructPackGen.java000066400000000000000000000057541476632315300320300ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_STRUCT_PACK_GEN category record details about * the generation of the packing picture(s). */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxStructPackGen extends DelegatingCategory { public PdbxStructPackGen(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "asym_id": return getAsymId(); case "symmetry": return getSymmetry(); case "color_red": return getColorRed(); case "color_green": return getColorGreen(); case "color_blue": return getColorBlue(); case "crystal_type": return getCrystalType(); case "packing_type": return getPackingType(); default: return new DelegatingColumn(column); } } /** * Ordinal identifier * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * This data item is a pointer to _struct_asym.id in the STRUCT_ASYM * category. * @return StrColumn */ public StrColumn getAsymId() { return delegate.getColumn("asym_id", DelegatingStrColumn::new); } /** * Describes the symmetry operation that should be applied to the * atom set specified by _pdbx_struct_pack_gen.asym_id to generate a * packing picture. * @return StrColumn */ public StrColumn getSymmetry() { return delegate.getColumn("symmetry", DelegatingStrColumn::new); } /** * Gives rgb color code in order to produce atlas entry packing picture. * @return FloatColumn */ public FloatColumn getColorRed() { return delegate.getColumn("color_red", DelegatingFloatColumn::new); } /** * Gives rgb color code in order to produce atlas entry packing picture. * @return FloatColumn */ public FloatColumn getColorGreen() { return delegate.getColumn("color_green", DelegatingFloatColumn::new); } /** * Gives rgb color code in order to produce atlas entry packing picture. * @return FloatColumn */ public FloatColumn getColorBlue() { return delegate.getColumn("color_blue", DelegatingFloatColumn::new); } /** * Crystal type * @return IntColumn */ public IntColumn getCrystalType() { return delegate.getColumn("crystal_type", DelegatingIntColumn::new); } /** * Packing type * @return IntColumn */ public IntColumn getPackingType() { return delegate.getColumn("packing_type", DelegatingIntColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxStructRefSeqDeletion.java000066400000000000000000000060561476632315300333650ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_STRUCT_REF_SEQ_INSERTION category * annotate deletions in the sequence of the entity described * in the referenced database entry. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxStructRefSeqDeletion extends DelegatingCategory { public PdbxStructRefSeqDeletion(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "details": return getDetails(); case "asym_id": return getAsymId(); case "comp_id": return getCompId(); case "db_seq_id": return getDbSeqId(); case "db_code": return getDbCode(); case "db_name": return getDbName(); default: return new DelegatingColumn(column); } } /** * The value of _pdbx_struct_ref_seq_deletion.id must * uniquely identify a record in the PDBX_STRUCT_REF_SEQ_DELETION list. * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * A description of any special aspects of the deletion * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } /** * Identifies the polymer entity instance in this entry corresponding * to the reference sequence in which the deletion is specified. * * This data item is a pointer to _pdbx_poly_seq_scheme.asym_id in the * PDBX_POLY_SEQ_SCHEME category. * @return StrColumn */ public StrColumn getAsymId() { return delegate.getColumn("asym_id", DelegatingStrColumn::new); } /** * The monomer name found at this position in the referenced * database entry. * @return StrColumn */ public StrColumn getCompId() { return delegate.getColumn("comp_id", DelegatingStrColumn::new); } /** * This data item is the database sequence numbering of the deleted * residue * @return IntColumn */ public IntColumn getDbSeqId() { return delegate.getColumn("db_seq_id", DelegatingIntColumn::new); } /** * The code for this entity or biological unit or for a closely * related entity or biological unit in the named database. * @return StrColumn */ public StrColumn getDbCode() { return delegate.getColumn("db_code", DelegatingStrColumn::new); } /** * The name of the database containing reference information about * this entity or biological unit. * @return StrColumn */ public StrColumn getDbName() { return delegate.getColumn("db_name", DelegatingStrColumn::new); } }PdbxStructRefSeqDepositorInfo.java000066400000000000000000000102131476632315300343150ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mmpackage org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_STRUCT_REF_SEQ_DEPOSITOR_INFO category capture * depositor provided information related to the archival cateogory * STRUCT_REF_SEQ. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxStructRefSeqDepositorInfo extends DelegatingCategory { public PdbxStructRefSeqDepositorInfo(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "ref_id": return getRefId(); case "entity_id": return getEntityId(); case "db_align_beg": return getDbAlignBeg(); case "db_align_end": return getDbAlignEnd(); case "details": return getDetails(); case "db_accession": return getDbAccession(); case "db_code": return getDbCode(); case "db_name": return getDbName(); case "db_seq_one_letter_code": return getDbSeqOneLetterCode(); case "seq_align_begin": return getSeqAlignBegin(); case "seq_align_end": return getSeqAlignEnd(); default: return new DelegatingColumn(column); } } /** * This data item is a unique identifier for reference sequence information. * @return StrColumn */ public StrColumn getRefId() { return delegate.getColumn("ref_id", DelegatingStrColumn::new); } /** * This data item is a pointer to _entity.id in the ENTITY category. * @return StrColumn */ public StrColumn getEntityId() { return delegate.getColumn("entity_id", DelegatingStrColumn::new); } /** * The sequence position in the referenced database entry * at which the alignment begins. * @return IntColumn */ public IntColumn getDbAlignBeg() { return delegate.getColumn("db_align_beg", DelegatingIntColumn::new); } /** * The sequence position in the referenced database entry * at which the alignment ends. * @return IntColumn */ public IntColumn getDbAlignEnd() { return delegate.getColumn("db_align_end", DelegatingIntColumn::new); } /** * A description of special aspects of the sequence alignment. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } /** * Accession code of the reference database. * @return StrColumn */ public StrColumn getDbAccession() { return delegate.getColumn("db_accession", DelegatingStrColumn::new); } /** * The code for this entity or biological unit or for a closely * related entity or biological unit in the named database. * @return StrColumn */ public StrColumn getDbCode() { return delegate.getColumn("db_code", DelegatingStrColumn::new); } /** * The name of the database containing reference information about * this entity or biological unit. * @return StrColumn */ public StrColumn getDbName() { return delegate.getColumn("db_name", DelegatingStrColumn::new); } /** * Database chemical sequence expressed as string of one-letter * residue codes. * @return StrColumn */ public StrColumn getDbSeqOneLetterCode() { return delegate.getColumn("db_seq_one_letter_code", DelegatingStrColumn::new); } /** * Beginning index in the author provided chemical sequence. * @return StrColumn */ public StrColumn getSeqAlignBegin() { return delegate.getColumn("seq_align_begin", DelegatingStrColumn::new); } /** * Ending index in the author provided chemical sequence. * @return StrColumn */ public StrColumn getSeqAlignEnd() { return delegate.getColumn("seq_align_end", DelegatingStrColumn::new); } }PdbxStructRefSeqDifDepositorInfo.java000066400000000000000000000110711476632315300347430ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mmpackage org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_STRUCT_REF_SEQ_DIF_DEPOSITOR_INFO category capture * depositor provided information related to the archival cateogory * STRUCT_REF_SEQ_DIF. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxStructRefSeqDifDepositorInfo extends DelegatingCategory { public PdbxStructRefSeqDifDepositorInfo(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "ordinal": return getOrdinal(); case "ref_id": return getRefId(); case "entity_id": return getEntityId(); case "db_mon_id": return getDbMonId(); case "db_seq_id": return getDbSeqId(); case "details": return getDetails(); case "auth_mon_id": return getAuthMonId(); case "auth_seq_id": return getAuthSeqId(); case "db_accession": return getDbAccession(); case "db_code": return getDbCode(); case "db_name": return getDbName(); case "annotation": return getAnnotation(); default: return new DelegatingColumn(column); } } /** * Ordinal index for this category. * @return IntColumn */ public IntColumn getOrdinal() { return delegate.getColumn("ordinal", DelegatingIntColumn::new); } /** * This data item is a pointer to _struct_ref_seq.ref_id in * the STRUCT_REF_SEQ_DEPOSITOR_INFO category. * @return StrColumn */ public StrColumn getRefId() { return delegate.getColumn("ref_id", DelegatingStrColumn::new); } /** * This data item is a pointer to _entity.id in the ENTITY category. * @return StrColumn */ public StrColumn getEntityId() { return delegate.getColumn("entity_id", DelegatingStrColumn::new); } /** * The monomer type found at this position in the referenced * database entry. * * This data item is a pointer to _chem_comp.id in the CHEM_COMP * category. * @return StrColumn */ public StrColumn getDbMonId() { return delegate.getColumn("db_mon_id", DelegatingStrColumn::new); } /** * The monomer position in the referenced database entry. * @return IntColumn */ public IntColumn getDbSeqId() { return delegate.getColumn("db_seq_id", DelegatingIntColumn::new); } /** * A description of special aspects of the point differences * between the sequence of the entity or biological unit described * in the data block and that in the referenced database entry. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } /** * The monomer type found at this position in the sequence of * the entity or biological unit provided by the depositor. * @return StrColumn */ public StrColumn getAuthMonId() { return delegate.getColumn("auth_mon_id", DelegatingStrColumn::new); } /** * The monomer position in the author provided sequence. * @return IntColumn */ public IntColumn getAuthSeqId() { return delegate.getColumn("auth_seq_id", DelegatingIntColumn::new); } /** * Accession code of the reference database. * @return StrColumn */ public StrColumn getDbAccession() { return delegate.getColumn("db_accession", DelegatingStrColumn::new); } /** * The code for this entity or biological unit or for a closely * related entity or biological unit in the named database. * @return StrColumn */ public StrColumn getDbCode() { return delegate.getColumn("db_code", DelegatingStrColumn::new); } /** * The name of the database containing reference information about * this entity or biological unit. * @return StrColumn */ public StrColumn getDbName() { return delegate.getColumn("db_name", DelegatingStrColumn::new); } /** * The description of the sequence difference. * @return StrColumn */ public StrColumn getAnnotation() { return delegate.getColumn("annotation", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxStructRefSeqFeature.java000066400000000000000000000113261476632315300332110ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_STRUCT_REF_SEQ_FEATURE category provide a * mechanism for identifying and annotating sequence features. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxStructRefSeqFeature extends DelegatingCategory { public PdbxStructRefSeqFeature(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "feature_id": return getFeatureId(); case "align_id": return getAlignId(); case "type": return getType(); case "details": return getDetails(); case "pdb_strand_id": return getPdbStrandId(); case "asym_id": return getAsymId(); case "beg_auth_seq_id": return getBegAuthSeqId(); case "end_auth_seq_id": return getEndAuthSeqId(); case "beg_seq_num": return getBegSeqNum(); case "end_seq_num": return getEndSeqNum(); case "beg_auth_mon_id": return getBegAuthMonId(); case "end_auth_mon_id": return getEndAuthMonId(); case "beg_pdb_ins_code": return getBegPdbInsCode(); case "end_pdb_ins_code": return getEndPdbInsCode(); default: return new DelegatingColumn(column); } } /** * Uniquely identfies a sequence feature in * the STRUCT_REF_SEQ_FEATURE category. * @return IntColumn */ public IntColumn getFeatureId() { return delegate.getColumn("feature_id", DelegatingIntColumn::new); } /** * This data item is a pointer to _struct_ref_seq.align_id in * the STRUCT_REF_SEQ category. * @return StrColumn */ public StrColumn getAlignId() { return delegate.getColumn("align_id", DelegatingStrColumn::new); } /** * A classification of the feature * @return StrColumn */ public StrColumn getType() { return delegate.getColumn("type", DelegatingStrColumn::new); } /** * A description of special aspects of the feature * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } /** * PDB strand/chain id. * @return StrColumn */ public StrColumn getPdbStrandId() { return delegate.getColumn("pdb_strand_id", DelegatingStrColumn::new); } /** * Instance identifier for the polymer molecule. * @return StrColumn */ public StrColumn getAsymId() { return delegate.getColumn("asym_id", DelegatingStrColumn::new); } /** * Initial position in the PDB sequence segment. * @return StrColumn */ public StrColumn getBegAuthSeqId() { return delegate.getColumn("beg_auth_seq_id", DelegatingStrColumn::new); } /** * Ending position in the PDB sequence segment * @return StrColumn */ public StrColumn getEndAuthSeqId() { return delegate.getColumn("end_auth_seq_id", DelegatingStrColumn::new); } /** * Initial position in the sequence segment. * @return StrColumn */ public StrColumn getBegSeqNum() { return delegate.getColumn("beg_seq_num", DelegatingStrColumn::new); } /** * Ending position in the sequence segment * @return StrColumn */ public StrColumn getEndSeqNum() { return delegate.getColumn("end_seq_num", DelegatingStrColumn::new); } /** * Monomer ID at the initial position in the PDB sequence segment. * @return StrColumn */ public StrColumn getBegAuthMonId() { return delegate.getColumn("beg_auth_mon_id", DelegatingStrColumn::new); } /** * Monomer ID at the terminal position in the PDB sequence segment * @return StrColumn */ public StrColumn getEndAuthMonId() { return delegate.getColumn("end_auth_mon_id", DelegatingStrColumn::new); } /** * Initial insertion code of the PDB sequence segment. * @return StrColumn */ public StrColumn getBegPdbInsCode() { return delegate.getColumn("beg_pdb_ins_code", DelegatingStrColumn::new); } /** * Terminal insertion code of the PDB sequence segment. * @return StrColumn */ public StrColumn getEndPdbInsCode() { return delegate.getColumn("end_pdb_ins_code", DelegatingStrColumn::new); } }PdbxStructRefSeqFeatureProp.java000066400000000000000000000072041476632315300337730ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mmpackage org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_STRUCT_REF_SEQ_FEATURE_PROP category provide a * mechanism for identifying and annotating properties of sequence features. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxStructRefSeqFeatureProp extends DelegatingCategory { public PdbxStructRefSeqFeatureProp(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "feature_id": return getFeatureId(); case "property_id": return getPropertyId(); case "type": return getType(); case "value": return getValue(); case "details": return getDetails(); case "beg_db_mon_id": return getBegDbMonId(); case "end_db_mon_id": return getEndDbMonId(); case "beg_db_seq_id": return getBegDbSeqId(); case "end_db_seq_id": return getEndDbSeqId(); default: return new DelegatingColumn(column); } } /** * This data item is a pointer to _pdbx_struct_ref_seq_feature.feature_id in * the STRUCT_REF_SEQ_FEATURE category. * @return IntColumn */ public IntColumn getFeatureId() { return delegate.getColumn("feature_id", DelegatingIntColumn::new); } /** * This uniquely identifies the a property of a sequence feature in * the STRUCT_REF_SEQ_FEATURE_PROPx category. * @return IntColumn */ public IntColumn getPropertyId() { return delegate.getColumn("property_id", DelegatingIntColumn::new); } /** * Property type. * @return StrColumn */ public StrColumn getType() { return delegate.getColumn("type", DelegatingStrColumn::new); } /** * Property value. * @return StrColumn */ public StrColumn getValue() { return delegate.getColumn("value", DelegatingStrColumn::new); } /** * A description of special aspects of the property value pair. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } /** * The begining monomer type found at the starting position * in the referenced database entry. * * This data item is a pointer to _chem_comp.id in the CHEM_COMP * category. * @return StrColumn */ public StrColumn getBegDbMonId() { return delegate.getColumn("beg_db_mon_id", DelegatingStrColumn::new); } /** * The terminal monomer type found at the ending position * in the referenced database entry. * * This data item is a pointer to _chem_comp.id in the CHEM_COMP * category. * @return StrColumn */ public StrColumn getEndDbMonId() { return delegate.getColumn("end_db_mon_id", DelegatingStrColumn::new); } /** * The begining monomer sequence position * in the referenced database entry. * @return IntColumn */ public IntColumn getBegDbSeqId() { return delegate.getColumn("beg_db_seq_id", DelegatingIntColumn::new); } /** * The terminal monomer sequence position * in the referenced database entry. * @return IntColumn */ public IntColumn getEndDbSeqId() { return delegate.getColumn("end_db_seq_id", DelegatingIntColumn::new); } }PdbxStructRefSeqInsertion.java000066400000000000000000000106001476632315300335030ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mmpackage org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_STRUCT_REF_SEQ_INSERTION category * annotate insertions in the sequence of the entity described * in the referenced database entry. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxStructRefSeqInsertion extends DelegatingCategory { public PdbxStructRefSeqInsertion(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "comp_id": return getCompId(); case "asym_id": return getAsymId(); case "auth_asym_id": return getAuthAsymId(); case "auth_seq_id": return getAuthSeqId(); case "seq_id": return getSeqId(); case "PDB_ins_code": return getPDBInsCode(); case "details": return getDetails(); case "db_code": return getDbCode(); case "db_name": return getDbName(); default: return new DelegatingColumn(column); } } /** * The value of _pdbx_struct_ref_seq_insertion.id must * uniquely identify a record in the PDBX_STRUCT_REF_SEQ_INSERTION list. * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * Part of the identifier of the inserted residue. * * This data item is a pointer to _pdbx_poly_seq_scheme.mon_id in the * PDBX_POLY_SEQ_SCHEME category. * @return StrColumn */ public StrColumn getCompId() { return delegate.getColumn("comp_id", DelegatingStrColumn::new); } /** * Part of the identifier of the inserted residue. * * This data item is a pointer to _pdbx_poly_seq_scheme.asym_id in the * PDBX_POLY_SEQ_SCHEME category. * @return StrColumn */ public StrColumn getAsymId() { return delegate.getColumn("asym_id", DelegatingStrColumn::new); } /** * Part of the author identifier of the inserted residue. * * This data item is a pointer to _pdbx_poly_seq_scheme.pdb_strand_id in the * PDBX_POLY_SEQ_SCHEME category. * @return StrColumn */ public StrColumn getAuthAsymId() { return delegate.getColumn("auth_asym_id", DelegatingStrColumn::new); } /** * Part of the author identifier of the inserted residue. * * This data item is a pointer to _pdbx_poly_seq_scheme.auth_seq_num in the * PDBX_POLY_SEQ_SCHEME category. * @return StrColumn */ public StrColumn getAuthSeqId() { return delegate.getColumn("auth_seq_id", DelegatingStrColumn::new); } /** * Part of the author identifier of the inserted residue. * * This data item is a pointer to _pdbx_poly_seq_scheme.seq_id in the * PDBX_POLY_SEQ_SCHEME category. * @return IntColumn */ public IntColumn getSeqId() { return delegate.getColumn("seq_id", DelegatingIntColumn::new); } /** * Part of the author identifier of the inserted residue. * * This data item is a pointer to _pdbx_poly_seq_scheme.pdb_ins_code in the * PDBX_POLY_SEQ_SCHEME category. * @return StrColumn */ public StrColumn getPDBInsCode() { return delegate.getColumn("PDB_ins_code", DelegatingStrColumn::new); } /** * A description of any special aspects of the insertion * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } /** * The code for this entity or biological unit or for a closely * related entity or biological unit in the named database. * @return StrColumn */ public StrColumn getDbCode() { return delegate.getColumn("db_code", DelegatingStrColumn::new); } /** * The name of the database containing reference information about * this entity or biological unit. * @return StrColumn */ public StrColumn getDbName() { return delegate.getColumn("db_name", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxStructSheetHbond.java000066400000000000000000000257431476632315300325430ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_STRUCT_SHEET_HBOND category record details * about the hydrogen bonding between residue ranges in a beta sheet. * This category is provided for cases where only a single hydrogen * bond is used to register the two residue ranges. Category * STRUCT_SHEET_HBOND should be used when the initial and terminal * hydrogen bonds for strand pair are known. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxStructSheetHbond extends DelegatingCategory { public PdbxStructSheetHbond(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "range_id_1": return getRangeId1(); case "range_id_2": return getRangeId2(); case "sheet_id": return getSheetId(); case "range_1_label_atom_id": return getRange1LabelAtomId(); case "range_1_label_seq_id": return getRange1LabelSeqId(); case "range_1_label_comp_id": return getRange1LabelCompId(); case "range_1_label_asym_id": return getRange1LabelAsymId(); case "range_1_auth_atom_id": return getRange1AuthAtomId(); case "range_1_auth_seq_id": return getRange1AuthSeqId(); case "range_1_auth_comp_id": return getRange1AuthCompId(); case "range_1_auth_asym_id": return getRange1AuthAsymId(); case "range_1_PDB_ins_code": return getRange1PDBInsCode(); case "range_2_label_atom_id": return getRange2LabelAtomId(); case "range_2_label_seq_id": return getRange2LabelSeqId(); case "range_2_label_comp_id": return getRange2LabelCompId(); case "range_2_label_asym_id": return getRange2LabelAsymId(); case "range_2_auth_atom_id": return getRange2AuthAtomId(); case "range_2_auth_seq_id": return getRange2AuthSeqId(); case "range_2_auth_comp_id": return getRange2AuthCompId(); case "range_2_auth_asym_id": return getRange2AuthAsymId(); case "range_2_PDB_ins_code": return getRange2PDBInsCode(); default: return new DelegatingColumn(column); } } /** * This data item is a pointer to _struct_sheet_range.id in * the STRUCT_SHEET_RANGE category. * @return StrColumn */ public StrColumn getRangeId1() { return delegate.getColumn("range_id_1", DelegatingStrColumn::new); } /** * This data item is a pointer to _struct_sheet_range.id in * the STRUCT_SHEET_RANGE category. * @return StrColumn */ public StrColumn getRangeId2() { return delegate.getColumn("range_id_2", DelegatingStrColumn::new); } /** * This data item is a pointer to _struct_sheet.id in the * STRUCT_SHEET category. * @return StrColumn */ public StrColumn getSheetId() { return delegate.getColumn("sheet_id", DelegatingStrColumn::new); } /** * A component of the residue identifier for the first partner of the * registration hydrogen bond between two residue ranges in a sheet. * * This data item is a pointer to _atom_site.label_atom_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getRange1LabelAtomId() { return delegate.getColumn("range_1_label_atom_id", DelegatingStrColumn::new); } /** * A component of the residue identifier for the first partner of the * registration hydrogen bond between two residue ranges in a sheet. * * This data item is a pointer to _atom_site.label_seq_id in the * ATOM_SITE category. * @return IntColumn */ public IntColumn getRange1LabelSeqId() { return delegate.getColumn("range_1_label_seq_id", DelegatingIntColumn::new); } /** * A component of the residue identifier for the first partner of the * registration hydrogen bond between two residue ranges in a sheet. * * This data item is a pointer to _atom_site.label_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getRange1LabelCompId() { return delegate.getColumn("range_1_label_comp_id", DelegatingStrColumn::new); } /** * A component of the residue identifier for the first partner of the * registration hydrogen bond between two residue ranges in a sheet. * * This data item is a pointer to _atom_site.label_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getRange1LabelAsymId() { return delegate.getColumn("range_1_label_asym_id", DelegatingStrColumn::new); } /** * A component of the residue identifier for the first partner of the * registration hydrogen bond between two residue ranges in a sheet. * * This data item is a pointer to _atom_site.auth_atom_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getRange1AuthAtomId() { return delegate.getColumn("range_1_auth_atom_id", DelegatingStrColumn::new); } /** * A component of the residue identifier for the first partner of the * registration hydrogen bond between two residue ranges in a sheet. * * This data item is a pointer to _atom_site.auth_seq_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getRange1AuthSeqId() { return delegate.getColumn("range_1_auth_seq_id", DelegatingStrColumn::new); } /** * A component of the residue identifier for the first partner of the * registration hydrogen bond between two residue ranges in a sheet. * * This data item is a pointer to _atom_site.auth_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getRange1AuthCompId() { return delegate.getColumn("range_1_auth_comp_id", DelegatingStrColumn::new); } /** * A component of the residue identifier for the first partner of the * registration hydrogen bond between two residue ranges in a sheet. * * This data item is a pointer to _atom_site.auth_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getRange1AuthAsymId() { return delegate.getColumn("range_1_auth_asym_id", DelegatingStrColumn::new); } /** * A component of the residue identifier for the first partner of the * registration hydrogen bond between two residue ranges in a sheet. * * This data item is a pointer to _atom_site.label_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getRange1PDBInsCode() { return delegate.getColumn("range_1_PDB_ins_code", DelegatingStrColumn::new); } /** * A component of the residue identifier for the second partner of the * registration hydrogen bond between two residue ranges in a sheet. * * This data item is a pointer to _atom_site.label_atom_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getRange2LabelAtomId() { return delegate.getColumn("range_2_label_atom_id", DelegatingStrColumn::new); } /** * A component of the residue identifier for the second partner of the * registration hydrogen bond between two residue ranges in a sheet. * * This data item is a pointer to _atom_site.label_seq_id in the * ATOM_SITE category. * @return IntColumn */ public IntColumn getRange2LabelSeqId() { return delegate.getColumn("range_2_label_seq_id", DelegatingIntColumn::new); } /** * A component of the residue identifier for the second partner of the * registration hydrogen bond between two residue ranges in a sheet. * * This data item is a pointer to _atom_site.label_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getRange2LabelCompId() { return delegate.getColumn("range_2_label_comp_id", DelegatingStrColumn::new); } /** * A component of the residue identifier for the second partner of the * registration hydrogen bond between two residue ranges in a sheet. * * This data item is a pointer to _atom_site.label_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getRange2LabelAsymId() { return delegate.getColumn("range_2_label_asym_id", DelegatingStrColumn::new); } /** * A component of the residue identifier for the second partner of the * registration hydrogen bond between two residue ranges in a sheet. * * This data item is a pointer to _atom_site.auth_atom_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getRange2AuthAtomId() { return delegate.getColumn("range_2_auth_atom_id", DelegatingStrColumn::new); } /** * A component of the residue identifier for the second partner of the * registration hydrogen bond between two residue ranges in a sheet. * * This data item is a pointer to _atom_site.auth_seq_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getRange2AuthSeqId() { return delegate.getColumn("range_2_auth_seq_id", DelegatingStrColumn::new); } /** * A component of the residue identifier for the second partner of the * registration hydrogen bond between two residue ranges in a sheet. * * This data item is a pointer to _atom_site.auth_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getRange2AuthCompId() { return delegate.getColumn("range_2_auth_comp_id", DelegatingStrColumn::new); } /** * A component of the residue identifier for the second partner of the * registration hydrogen bond between two residue ranges in a sheet. * * This data item is a pointer to _atom_site.auth_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getRange2AuthAsymId() { return delegate.getColumn("range_2_auth_asym_id", DelegatingStrColumn::new); } /** * A component of the residue identifier for the second partner of the * registration hydrogen bond between two residue ranges in a sheet. * * This data item is a pointer to _atom_site.label_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getRange2PDBInsCode() { return delegate.getColumn("range_2_PDB_ins_code", DelegatingStrColumn::new); } }PdbxStructSpecialSymmetry.java000066400000000000000000000111341476632315300335600ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mmpackage org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_STRUCT_SPECIAL_SYMMETRY category list the * molecular components that lie on special symmetry positions. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxStructSpecialSymmetry extends DelegatingCategory { public PdbxStructSpecialSymmetry(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "PDB_model_num": return getPDBModelNum(); case "auth_asym_id": return getAuthAsymId(); case "auth_comp_id": return getAuthCompId(); case "auth_seq_id": return getAuthSeqId(); case "PDB_ins_code": return getPDBInsCode(); case "label_alt_id": return getLabelAltId(); case "label_asym_id": return getLabelAsymId(); case "label_comp_id": return getLabelCompId(); case "label_seq_id": return getLabelSeqId(); default: return new DelegatingColumn(column); } } /** * The value of _pdbx_struct_special_symmetry.id must uniquely identify * each item in the PDBX_STRUCT_SPECIAL_SYMMETRY list. * * This is an integer serial number. * @return IntColumn */ public IntColumn getId() { return delegate.getColumn("id", DelegatingIntColumn::new); } /** * Part of the identifier for the molecular component. * * This data item is a pointer to _atom_site.pdbx_PDB_model_num in the * ATOM_SITE category. * @return IntColumn */ public IntColumn getPDBModelNum() { return delegate.getColumn("PDB_model_num", DelegatingIntColumn::new); } /** * Part of the identifier for the molecular component. * * This data item is a pointer to _atom_site.auth_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthAsymId() { return delegate.getColumn("auth_asym_id", DelegatingStrColumn::new); } /** * Part of the identifier for the molecular component. * * This data item is a pointer to _atom_site.auth_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthCompId() { return delegate.getColumn("auth_comp_id", DelegatingStrColumn::new); } /** * Part of the identifier for the molecular component. * * This data item is a pointer to _atom_site.auth_seq_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthSeqId() { return delegate.getColumn("auth_seq_id", DelegatingStrColumn::new); } /** * Part of the identifier for the molecular component. * * This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getPDBInsCode() { return delegate.getColumn("PDB_ins_code", DelegatingStrColumn::new); } /** * Part of the identifier for the molecular component. * * This data item is a pointer to _atom_site.label_alt.id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getLabelAltId() { return delegate.getColumn("label_alt_id", DelegatingStrColumn::new); } /** * Part of the identifier for the molecular component. * * This data item is a pointer to _atom_site.label_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getLabelAsymId() { return delegate.getColumn("label_asym_id", DelegatingStrColumn::new); } /** * Part of the identifier for the molecular component. * * This data item is a pointer to _atom_site.label_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getLabelCompId() { return delegate.getColumn("label_comp_id", DelegatingStrColumn::new); } /** * Part of the identifier for the molecular component. * * This data item is a pointer to _atom_site.label_seq_id in the * ATOM_SITE category. * @return IntColumn */ public IntColumn getLabelSeqId() { return delegate.getColumn("label_seq_id", DelegatingIntColumn::new); } }PdbxSugarPhosphateGeometry.java000066400000000000000000000541501476632315300336770ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mmpackage org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_SUGAR_PHOSPHATE_GEOMETRY record the RMS deviations * covalent geometry for each momoner relative to small molecule crystal * standards. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxSugarPhosphateGeometry extends DelegatingCategory { public PdbxSugarPhosphateGeometry(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "model_id": return getModelId(); case "auth_asym_id": return getAuthAsymId(); case "label_asym_id": return getLabelAsymId(); case "label_comp_id": return getLabelCompId(); case "auth_seq_id": return getAuthSeqId(); case "label_seq_id": return getLabelSeqId(); case "neighbor_comp_id_5prime": return getNeighborCompId5prime(); case "neighbor_comp_id_3prime": return getNeighborCompId3prime(); case "o3_p_o5_c5": return getO3PO5C5(); case "p_o5_c5_c4": return getPO5C5C4(); case "o5_c5_c4_c3": return getO5C5C4C3(); case "c5_c4_c3_o3": return getC5C4C3O3(); case "c4_c3_o3_p": return getC4C3O3P(); case "c3_o3_p_o5": return getC3O3PO5(); case "c4_o4_c1_n1_9": return getC4O4C1N19(); case "o4_c1_n1_9_c2_4": return getO4C1N19C24(); case "o4_c1_n1_9_c6_8": return getO4C1N19C68(); case "c4_o4_c1_c2": return getC4O4C1C2(); case "o4_c1_c2_c3": return getO4C1C2C3(); case "c1_c2_c3_c4": return getC1C2C3C4(); case "c2_c3_c4_o4": return getC2C3C4O4(); case "c3_c4_o4_c1": return getC3C4O4C1(); case "c5_c4_c3_c2": return getC5C4C3C2(); case "o4_c4_c3_o3": return getO4C4C3O3(); case "o3_c3_c2_o2": return getO3C3C2O2(); case "o5_c5_c4_o4": return getO5C5C4O4(); case "pseudorot": return getPseudorot(); case "maxtorsion": return getMaxtorsion(); case "next_label_comp_id": return getNextLabelCompId(); case "next_label_seq_id": return getNextLabelSeqId(); case "next_o3_p_o5_c5": return getNextO3PO5C5(); case "next_p_o5_c5_c4": return getNextPO5C5C4(); case "next_o5_c5_c4_c3": return getNextO5C5C4C3(); case "next_c5_c4_c3_o3": return getNextC5C4C3O3(); case "next_c4_c3_o3_p": return getNextC4C3O3P(); case "next_c3_o3_p_o5": return getNextC3O3PO5(); case "next_c4_o4_c1_n1_9": return getNextC4O4C1N19(); case "next_o4_c1_n1_9_c2_4": return getNextO4C1N19C24(); case "c1_c2": return getC1C2(); case "c2_c3": return getC2C3(); case "c3_c4": return getC3C4(); case "c4_o4": return getC4O4(); case "o4_c1": return getO4C1(); case "p_o5": return getPO5(); case "o5_c5": return getO5C5(); case "c5_c4": return getC5C4(); case "c3_o3": return getC3O3(); case "o3_p": return getO3P(); case "p_o1p": return getPO1p(); case "p_o2p": return getPO2p(); case "c1_n9_1": return getC1N91(); case "n1_c2": return getN1C2(); case "n1_c6": return getN1C6(); case "n9_c4": return getN9C4(); case "n9_c8": return getN9C8(); case "c1_c2_c3": return getC1C2C3(); case "c2_c3_c4": return getC2C3C4(); case "c3_c4_o4": return getC3C4O4(); case "c4_o4_c1": return getC4O4C1(); case "o4_c1_c2": return getO4C1C2(); case "p_o5_c5": return getPO5C5(); case "o5_c5_c4": return getO5C5C4(); case "c5_c4_c3": return getC5C4C3(); case "c4_c3_o3": return getC4C3O3(); case "c3_o3_p": return getC3O3P(); case "o3_p_o5": return getO3PO5(); case "o4_c1_n1_9": return getO4C1N19(); case "c1_n1_9_c2_4": return getC1N19C24(); case "c5_c4_o4": return getC5C4O4(); case "c2_c3_o3": return getC2C3O3(); case "o1p_p_o2p": return getO1pPO2p(); case "c2_c1_n1_9": return getC2C1N19(); case "c1_n1_9_c6_8": return getC1N19C68(); default: return new DelegatingColumn(column); } } /** * The value of _pdbx_sugar_phosphate_geometry.id must uniquely identify * each item in the PDBX_SUGAR_PHOSPHATE_GEOMETRY list. * This is an integer serial number. * @return IntColumn */ public IntColumn getId() { return delegate.getColumn("id", DelegatingIntColumn::new); } /** * The model number * @return IntColumn */ public IntColumn getModelId() { return delegate.getColumn("model_id", DelegatingIntColumn::new); } /** * This data item is a pointer to _atom_site.auth_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthAsymId() { return delegate.getColumn("auth_asym_id", DelegatingStrColumn::new); } /** * This data item is a pointer to _atom_site.label_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getLabelAsymId() { return delegate.getColumn("label_asym_id", DelegatingStrColumn::new); } /** * This data item is a pointer to _atom_site.label_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getLabelCompId() { return delegate.getColumn("label_comp_id", DelegatingStrColumn::new); } /** * This data item is a pointer to _atom_site.auth_seq_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthSeqId() { return delegate.getColumn("auth_seq_id", DelegatingStrColumn::new); } /** * This data item is a pointer to _atom_site.label_seq_id in the * ATOM_SITE category. * @return IntColumn */ public IntColumn getLabelSeqId() { return delegate.getColumn("label_seq_id", DelegatingIntColumn::new); } /** * Neighbor component in the 5' direction. * * This data item is a pointer to _atom_site.label_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getNeighborCompId5prime() { return delegate.getColumn("neighbor_comp_id_5prime", DelegatingStrColumn::new); } /** * Neighbor component in the 3' direction. * * This data item is a pointer to _atom_site.label_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getNeighborCompId3prime() { return delegate.getColumn("neighbor_comp_id_3prime", DelegatingStrColumn::new); } /** * The o3_p_o5_c5 covalent element of this monomer. * @return FloatColumn */ public FloatColumn getO3PO5C5() { return delegate.getColumn("o3_p_o5_c5", DelegatingFloatColumn::new); } /** * The p_o5_c5_c4 covalent element of this monomer. * @return FloatColumn */ public FloatColumn getPO5C5C4() { return delegate.getColumn("p_o5_c5_c4", DelegatingFloatColumn::new); } /** * The o5_c5_c4_c3 covalent element of this monomer. * @return FloatColumn */ public FloatColumn getO5C5C4C3() { return delegate.getColumn("o5_c5_c4_c3", DelegatingFloatColumn::new); } /** * The c5_c4_c3_o3 covalent element of this monomer. * @return FloatColumn */ public FloatColumn getC5C4C3O3() { return delegate.getColumn("c5_c4_c3_o3", DelegatingFloatColumn::new); } /** * The c4_c3_o3_p covalent element of this monomer. * @return FloatColumn */ public FloatColumn getC4C3O3P() { return delegate.getColumn("c4_c3_o3_p", DelegatingFloatColumn::new); } /** * The c3_o3_p_o5 covalent element of this monomer. * @return FloatColumn */ public FloatColumn getC3O3PO5() { return delegate.getColumn("c3_o3_p_o5", DelegatingFloatColumn::new); } /** * The c4_o4_c1_n1_9 covalent element of this monomer. * @return FloatColumn */ public FloatColumn getC4O4C1N19() { return delegate.getColumn("c4_o4_c1_n1_9", DelegatingFloatColumn::new); } /** * The o4_c1_n1_9_c2_4 covalent element of this monomer. * @return FloatColumn */ public FloatColumn getO4C1N19C24() { return delegate.getColumn("o4_c1_n1_9_c2_4", DelegatingFloatColumn::new); } /** * The o4_c1_n1_9_c6_8 covalent element of this monomer. * @return FloatColumn */ public FloatColumn getO4C1N19C68() { return delegate.getColumn("o4_c1_n1_9_c6_8", DelegatingFloatColumn::new); } /** * The c4_o4_c1_c2 covalent element of this monomer. * @return FloatColumn */ public FloatColumn getC4O4C1C2() { return delegate.getColumn("c4_o4_c1_c2", DelegatingFloatColumn::new); } /** * The o4_c1_c2_c3 covalent element of this monomer. * @return FloatColumn */ public FloatColumn getO4C1C2C3() { return delegate.getColumn("o4_c1_c2_c3", DelegatingFloatColumn::new); } /** * The c1_c2_c3_c4 covalent element of this monomer. * @return FloatColumn */ public FloatColumn getC1C2C3C4() { return delegate.getColumn("c1_c2_c3_c4", DelegatingFloatColumn::new); } /** * The c2_c3_c4_o4 covalent element of this monomer. * @return FloatColumn */ public FloatColumn getC2C3C4O4() { return delegate.getColumn("c2_c3_c4_o4", DelegatingFloatColumn::new); } /** * The c3_c4_o4_c1 covalent element of this monomer. * @return FloatColumn */ public FloatColumn getC3C4O4C1() { return delegate.getColumn("c3_c4_o4_c1", DelegatingFloatColumn::new); } /** * The c5_c4_c3_c2 covalent element of this monomer. * @return FloatColumn */ public FloatColumn getC5C4C3C2() { return delegate.getColumn("c5_c4_c3_c2", DelegatingFloatColumn::new); } /** * The o4_c4_c3_o3 covalent element of this monomer. * @return FloatColumn */ public FloatColumn getO4C4C3O3() { return delegate.getColumn("o4_c4_c3_o3", DelegatingFloatColumn::new); } /** * The o3_c3_c2_o2 covalent element of this monomer. * @return FloatColumn */ public FloatColumn getO3C3C2O2() { return delegate.getColumn("o3_c3_c2_o2", DelegatingFloatColumn::new); } /** * The o5_c5_c4_o4 covalent element of this monomer. * @return FloatColumn */ public FloatColumn getO5C5C4O4() { return delegate.getColumn("o5_c5_c4_o4", DelegatingFloatColumn::new); } /** * The pseudo rotation angle of this monomer. * @return FloatColumn */ public FloatColumn getPseudorot() { return delegate.getColumn("pseudorot", DelegatingFloatColumn::new); } /** * The maximum torsion value sigma-m, c1_c2_c3_c4/cos(P) of this monomer. * @return FloatColumn */ public FloatColumn getMaxtorsion() { return delegate.getColumn("maxtorsion", DelegatingFloatColumn::new); } /** * The next_label_comp_id covalent element of this monomer. * @return StrColumn */ public StrColumn getNextLabelCompId() { return delegate.getColumn("next_label_comp_id", DelegatingStrColumn::new); } /** * The next_label_seq_id covalent element of this monomer. * @return IntColumn */ public IntColumn getNextLabelSeqId() { return delegate.getColumn("next_label_seq_id", DelegatingIntColumn::new); } /** * The next_o3_p_o5_c5 covalent element of this monomer. * @return FloatColumn */ public FloatColumn getNextO3PO5C5() { return delegate.getColumn("next_o3_p_o5_c5", DelegatingFloatColumn::new); } /** * The next_p_o5_c5_c4 covalent element of this monomer. * @return FloatColumn */ public FloatColumn getNextPO5C5C4() { return delegate.getColumn("next_p_o5_c5_c4", DelegatingFloatColumn::new); } /** * The next_o5_c5_c4_c3 covalent element of this monomer. * @return FloatColumn */ public FloatColumn getNextO5C5C4C3() { return delegate.getColumn("next_o5_c5_c4_c3", DelegatingFloatColumn::new); } /** * The next_c5_c4_c3_o3 covalent element of this monomer. * @return FloatColumn */ public FloatColumn getNextC5C4C3O3() { return delegate.getColumn("next_c5_c4_c3_o3", DelegatingFloatColumn::new); } /** * The next_c4_c3_o3_p covalent element of this monomer. * @return FloatColumn */ public FloatColumn getNextC4C3O3P() { return delegate.getColumn("next_c4_c3_o3_p", DelegatingFloatColumn::new); } /** * The next_c3_o3_p_o5 covalent element of this monomer. * @return FloatColumn */ public FloatColumn getNextC3O3PO5() { return delegate.getColumn("next_c3_o3_p_o5", DelegatingFloatColumn::new); } /** * The next_c4_o4_c1_n1_9 covalent element of this monomer. * @return FloatColumn */ public FloatColumn getNextC4O4C1N19() { return delegate.getColumn("next_c4_o4_c1_n1_9", DelegatingFloatColumn::new); } /** * The next_o4_c1_n1_9_c2_4 covalent element of this monomer. * @return FloatColumn */ public FloatColumn getNextO4C1N19C24() { return delegate.getColumn("next_o4_c1_n1_9_c2_4", DelegatingFloatColumn::new); } /** * The c1_c2 covalent element of this monomer. * @return FloatColumn */ public FloatColumn getC1C2() { return delegate.getColumn("c1_c2", DelegatingFloatColumn::new); } /** * The c2_c3 covalent element of this monomer. * @return FloatColumn */ public FloatColumn getC2C3() { return delegate.getColumn("c2_c3", DelegatingFloatColumn::new); } /** * The c3_c4 covalent element of this monomer. * @return FloatColumn */ public FloatColumn getC3C4() { return delegate.getColumn("c3_c4", DelegatingFloatColumn::new); } /** * The c4_o4 covalent element of this monomer. * @return FloatColumn */ public FloatColumn getC4O4() { return delegate.getColumn("c4_o4", DelegatingFloatColumn::new); } /** * The o4_c1 covalent element of this monomer. * @return FloatColumn */ public FloatColumn getO4C1() { return delegate.getColumn("o4_c1", DelegatingFloatColumn::new); } /** * The p_o5 covalent element of this monomer. * @return FloatColumn */ public FloatColumn getPO5() { return delegate.getColumn("p_o5", DelegatingFloatColumn::new); } /** * The o5_c5 covalent element of this monomer. * @return FloatColumn */ public FloatColumn getO5C5() { return delegate.getColumn("o5_c5", DelegatingFloatColumn::new); } /** * The c5_c4 covalent element of this monomer. * @return FloatColumn */ public FloatColumn getC5C4() { return delegate.getColumn("c5_c4", DelegatingFloatColumn::new); } /** * The c3_o3 covalent element of this monomer. * @return FloatColumn */ public FloatColumn getC3O3() { return delegate.getColumn("c3_o3", DelegatingFloatColumn::new); } /** * The o3_p covalent element of this monomer. * @return FloatColumn */ public FloatColumn getO3P() { return delegate.getColumn("o3_p", DelegatingFloatColumn::new); } /** * The p_o1p covalent element of this monomer. * @return FloatColumn */ public FloatColumn getPO1p() { return delegate.getColumn("p_o1p", DelegatingFloatColumn::new); } /** * The p_o2p covalent element of this monomer. * @return FloatColumn */ public FloatColumn getPO2p() { return delegate.getColumn("p_o2p", DelegatingFloatColumn::new); } /** * The c1_n9_1 covalent element of this monomer. * @return FloatColumn */ public FloatColumn getC1N91() { return delegate.getColumn("c1_n9_1", DelegatingFloatColumn::new); } /** * The n1_c2 covalent element of this monomer. * @return FloatColumn */ public FloatColumn getN1C2() { return delegate.getColumn("n1_c2", DelegatingFloatColumn::new); } /** * The n1_c6 covalent element of this monomer. * @return FloatColumn */ public FloatColumn getN1C6() { return delegate.getColumn("n1_c6", DelegatingFloatColumn::new); } /** * The n9_c4 covalent element of this monomer. * @return FloatColumn */ public FloatColumn getN9C4() { return delegate.getColumn("n9_c4", DelegatingFloatColumn::new); } /** * The n9_c8 covalent element of this monomer. * @return FloatColumn */ public FloatColumn getN9C8() { return delegate.getColumn("n9_c8", DelegatingFloatColumn::new); } /** * The c1_c2_c3 covalent element of this monomer. * @return FloatColumn */ public FloatColumn getC1C2C3() { return delegate.getColumn("c1_c2_c3", DelegatingFloatColumn::new); } /** * The c2_c3_c4 covalent element of this monomer. * @return FloatColumn */ public FloatColumn getC2C3C4() { return delegate.getColumn("c2_c3_c4", DelegatingFloatColumn::new); } /** * The c3_c4_o4 covalent element of this monomer. * @return FloatColumn */ public FloatColumn getC3C4O4() { return delegate.getColumn("c3_c4_o4", DelegatingFloatColumn::new); } /** * The c4_o4_c1 covalent element of this monomer. * @return FloatColumn */ public FloatColumn getC4O4C1() { return delegate.getColumn("c4_o4_c1", DelegatingFloatColumn::new); } /** * The o4_c1_c2 covalent element of this monomer. * @return FloatColumn */ public FloatColumn getO4C1C2() { return delegate.getColumn("o4_c1_c2", DelegatingFloatColumn::new); } /** * The p_o5_c5 covalent element of this monomer. * @return FloatColumn */ public FloatColumn getPO5C5() { return delegate.getColumn("p_o5_c5", DelegatingFloatColumn::new); } /** * The o5_c5_c4 covalent element of this monomer. * @return FloatColumn */ public FloatColumn getO5C5C4() { return delegate.getColumn("o5_c5_c4", DelegatingFloatColumn::new); } /** * The c5_c4_c3 covalent element of this monomer. * @return FloatColumn */ public FloatColumn getC5C4C3() { return delegate.getColumn("c5_c4_c3", DelegatingFloatColumn::new); } /** * The c4_c3_o3 covalent element of this monomer. * @return FloatColumn */ public FloatColumn getC4C3O3() { return delegate.getColumn("c4_c3_o3", DelegatingFloatColumn::new); } /** * The c3_o3_p covalent element of this monomer. * @return FloatColumn */ public FloatColumn getC3O3P() { return delegate.getColumn("c3_o3_p", DelegatingFloatColumn::new); } /** * The o3_p_o5 covalent element of this monomer. * @return FloatColumn */ public FloatColumn getO3PO5() { return delegate.getColumn("o3_p_o5", DelegatingFloatColumn::new); } /** * The o4_c1_n1_9 covalent element of this monomer. * @return FloatColumn */ public FloatColumn getO4C1N19() { return delegate.getColumn("o4_c1_n1_9", DelegatingFloatColumn::new); } /** * The c1_n1_9_c2_4 covalent element of this monomer. * @return FloatColumn */ public FloatColumn getC1N19C24() { return delegate.getColumn("c1_n1_9_c2_4", DelegatingFloatColumn::new); } /** * The c5_c4_o4 covalent element of this monomer. * @return FloatColumn */ public FloatColumn getC5C4O4() { return delegate.getColumn("c5_c4_o4", DelegatingFloatColumn::new); } /** * The c2_c3_o3 covalent element of this monomer. * @return FloatColumn */ public FloatColumn getC2C3O3() { return delegate.getColumn("c2_c3_o3", DelegatingFloatColumn::new); } /** * The o1p_p_o2p covalent element of this monomer. * @return FloatColumn */ public FloatColumn getO1pPO2p() { return delegate.getColumn("o1p_p_o2p", DelegatingFloatColumn::new); } /** * The c2_c1_n1_9 covalent element of this monomer. * @return FloatColumn */ public FloatColumn getC2C1N19() { return delegate.getColumn("c2_c1_n1_9", DelegatingFloatColumn::new); } /** * The c1_n1_9_c6_8 covalent element of this monomer. * @return FloatColumn */ public FloatColumn getC1N19C68() { return delegate.getColumn("c1_n1_9_c6_8", DelegatingFloatColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxSummaryFlags.java000066400000000000000000000025461476632315300317210ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Container category for a list of feature flags associated * with each structure entry. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxSummaryFlags extends DelegatingCategory { public PdbxSummaryFlags(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "entry_id": return getEntryId(); case "flag_id": return getFlagId(); case "flag_value": return getFlagValue(); default: return new DelegatingColumn(column); } } /** * Entry ID. * @return StrColumn */ public StrColumn getEntryId() { return delegate.getColumn("entry_id", DelegatingStrColumn::new); } /** * A feature flag name. * @return StrColumn */ public StrColumn getFlagId() { return delegate.getColumn("flag_id", DelegatingStrColumn::new); } /** * A feature flag value * @return StrColumn */ public StrColumn getFlagValue() { return delegate.getColumn("flag_value", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxSupportingExpDataSet.java000066400000000000000000000044351476632315300334030ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_SUPPORTING_EXP_DATA_SET category record * to experimental data set dependencies for this entry. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxSupportingExpDataSet extends DelegatingCategory { public PdbxSupportingExpDataSet(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "ordinal": return getOrdinal(); case "data_content_type": return getDataContentType(); case "data_version_major": return getDataVersionMajor(); case "data_version_minor": return getDataVersionMinor(); case "details": return getDetails(); default: return new DelegatingColumn(column); } } /** * Ordinal identifier for each experimental data set. * @return IntColumn */ public IntColumn getOrdinal() { return delegate.getColumn("ordinal", DelegatingIntColumn::new); } /** * The type of the experimenatal data set. * @return StrColumn */ public StrColumn getDataContentType() { return delegate.getColumn("data_content_type", DelegatingStrColumn::new); } /** * The major version on data of the experimental data content on which this entry depends. * @return IntColumn */ public IntColumn getDataVersionMajor() { return delegate.getColumn("data_version_major", DelegatingIntColumn::new); } /** * The major version on data of the experimental data content on which this entry depends. * @return IntColumn */ public IntColumn getDataVersionMinor() { return delegate.getColumn("data_version_minor", DelegatingIntColumn::new); } /** * Additional details describing the content of the supporting data set and its application to * the current investigation. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxTableinfo.java000066400000000000000000000046651476632315300312160ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxTableinfo extends DelegatingCategory { public PdbxTableinfo(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "tablename": return getTablename(); case "description": return getDescription(); case "type": return getType(); case "table_serial_no": return getTableSerialNo(); case "group_name": return getGroupName(); case "WWW_Selection_Criteria": return getWWWSelectionCriteria(); case "WWW_Report_Criteria": return getWWWReportCriteria(); default: return new DelegatingColumn(column); } } /** * SQL table name. * @return StrColumn */ public StrColumn getTablename() { return delegate.getColumn("tablename", DelegatingStrColumn::new); } /** * SQL table description. * @return StrColumn */ public StrColumn getDescription() { return delegate.getColumn("description", DelegatingStrColumn::new); } /** * SQL table type. * @return IntColumn */ public IntColumn getType() { return delegate.getColumn("type", DelegatingIntColumn::new); } /** * SQL table serial number. * @return IntColumn */ public IntColumn getTableSerialNo() { return delegate.getColumn("table_serial_no", DelegatingIntColumn::new); } /** * SQL table group name.. * @return StrColumn */ public StrColumn getGroupName() { return delegate.getColumn("group_name", DelegatingStrColumn::new); } /** * SQL table visibility in WWW selection querires. * @return IntColumn */ public IntColumn getWWWSelectionCriteria() { return delegate.getColumn("WWW_Selection_Criteria", DelegatingIntColumn::new); } /** * SQL table visibility in WWW reports queries. * @return IntColumn */ public IntColumn getWWWReportCriteria() { return delegate.getColumn("WWW_Report_Criteria", DelegatingIntColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxTrnaInfo.java000066400000000000000000000026641476632315300310300ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_TRNA_INFO category are still used until * the 'entity' categories are entered into the database, even though the * T-RNA is repeated. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxTrnaInfo extends DelegatingCategory { public PdbxTrnaInfo(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "name": return getName(); case "num_per_asym_unit": return getNumPerAsymUnit(); default: return new DelegatingColumn(column); } } /** * Serial number. * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * Name of trna. * @return StrColumn */ public StrColumn getName() { return delegate.getColumn("name", DelegatingStrColumn::new); } /** * Number of trna molecules per asymmetric unit. * @return IntColumn */ public IntColumn getNumPerAsymUnit() { return delegate.getColumn("num_per_asym_unit", DelegatingIntColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxUnobsOrZeroOccAtoms.java000066400000000000000000000143771476632315300331740ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_UNOBS_OR_ZERO_OCC_ATOMS category list the * atoms within the entry that are either unobserved or have zero occupancy/ */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxUnobsOrZeroOccAtoms extends DelegatingCategory { public PdbxUnobsOrZeroOccAtoms(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "polymer_flag": return getPolymerFlag(); case "occupancy_flag": return getOccupancyFlag(); case "PDB_model_num": return getPDBModelNum(); case "auth_asym_id": return getAuthAsymId(); case "auth_atom_id": return getAuthAtomId(); case "auth_comp_id": return getAuthCompId(); case "auth_seq_id": return getAuthSeqId(); case "PDB_ins_code": return getPDBInsCode(); case "label_alt_id": return getLabelAltId(); case "label_atom_id": return getLabelAtomId(); case "label_asym_id": return getLabelAsymId(); case "label_comp_id": return getLabelCompId(); case "label_seq_id": return getLabelSeqId(); default: return new DelegatingColumn(column); } } /** * The value of _pdbx_unobs_or_zero_occ_atoms.id must uniquely identify * each item in the PDBX_UNOBS_OR_ZERO_OCC_ATOMS list. * * This is an integer serial number. * @return IntColumn */ public IntColumn getId() { return delegate.getColumn("id", DelegatingIntColumn::new); } /** * The value of polymer flag indicates whether the unobserved or zero * occupancy atom is part of a polymer chain * @return StrColumn */ public StrColumn getPolymerFlag() { return delegate.getColumn("polymer_flag", DelegatingStrColumn::new); } /** * The value of occupancy flag indicates whether the atom is * either unobserved (=1) or has zero occupancy (=0) * @return StrColumn */ public StrColumn getOccupancyFlag() { return delegate.getColumn("occupancy_flag", DelegatingStrColumn::new); } /** * Part of the identifier for the unobserved or zero occupancy atom. * * This data item is a pointer to _atom_site.pdbx_PDB_model_num in the * ATOM_SITE category. * @return IntColumn */ public IntColumn getPDBModelNum() { return delegate.getColumn("PDB_model_num", DelegatingIntColumn::new); } /** * Part of the identifier for the unobserved or zero occupancy atom. * * This data item is a pointer to _atom_site.auth_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthAsymId() { return delegate.getColumn("auth_asym_id", DelegatingStrColumn::new); } /** * Part of the identifier for the unobserved or zero occupancy atom. * * This data item is a pointer to _atom_site.auth_atom_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthAtomId() { return delegate.getColumn("auth_atom_id", DelegatingStrColumn::new); } /** * Part of the identifier for the unobserved or zero occupancy atom. * * This data item is a pointer to _atom_site.auth_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthCompId() { return delegate.getColumn("auth_comp_id", DelegatingStrColumn::new); } /** * Part of the identifier for the unobserved or zero occupancy atom. * * This data item is a pointer to _atom_site.auth_seq_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthSeqId() { return delegate.getColumn("auth_seq_id", DelegatingStrColumn::new); } /** * Part of the identifier for the unobserved or zero occupancy atom. * * This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getPDBInsCode() { return delegate.getColumn("PDB_ins_code", DelegatingStrColumn::new); } /** * Part of the identifier for the unobserved or zero occupancy atom. * * This data item is a pointer to _atom_site.label_alt.id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getLabelAltId() { return delegate.getColumn("label_alt_id", DelegatingStrColumn::new); } /** * Part of the identifier for the unobserved or zero occupancy atom. * * This data item is a pointer to _atom_site.label_atom_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getLabelAtomId() { return delegate.getColumn("label_atom_id", DelegatingStrColumn::new); } /** * Part of the identifier for the unobserved or zero occupancy atom. * * This data item is a pointer to _atom_site.label_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getLabelAsymId() { return delegate.getColumn("label_asym_id", DelegatingStrColumn::new); } /** * Part of the identifier for the unobserved or zero occupancy atom. * * This data item is a pointer to _atom_site.label_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getLabelCompId() { return delegate.getColumn("label_comp_id", DelegatingStrColumn::new); } /** * Part of the identifier for the unobserved or zero occupancy atom. * * This data item is a pointer to _atom_site.label_seq_id in the * ATOM_SITE category. * @return IntColumn */ public IntColumn getLabelSeqId() { return delegate.getColumn("label_seq_id", DelegatingIntColumn::new); } }PdbxUnobsOrZeroOccResidues.java000066400000000000000000000121431476632315300336020ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mmpackage org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_UNOBS_OR_ZERO_OCC_RESIDUES category list the * residues within the entry that are not observed or have zero occupancy. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxUnobsOrZeroOccResidues extends DelegatingCategory { public PdbxUnobsOrZeroOccResidues(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "polymer_flag": return getPolymerFlag(); case "occupancy_flag": return getOccupancyFlag(); case "PDB_model_num": return getPDBModelNum(); case "auth_asym_id": return getAuthAsymId(); case "auth_comp_id": return getAuthCompId(); case "auth_seq_id": return getAuthSeqId(); case "PDB_ins_code": return getPDBInsCode(); case "label_asym_id": return getLabelAsymId(); case "label_comp_id": return getLabelCompId(); case "label_seq_id": return getLabelSeqId(); default: return new DelegatingColumn(column); } } /** * The value of _pdbx_unobs_or_zero_occ_residues.id must uniquely identify * each item in the PDBX_UNOBS_OR_ZERO_OCC_RESIDUES list. * * This is an integer serial number. * @return IntColumn */ public IntColumn getId() { return delegate.getColumn("id", DelegatingIntColumn::new); } /** * The value of polymer flag indicates whether the unobserved or * zero occupancy residue is part of a polymer chain or not * @return StrColumn */ public StrColumn getPolymerFlag() { return delegate.getColumn("polymer_flag", DelegatingStrColumn::new); } /** * The value of occupancy flag indicates whether the residue * is unobserved (= 1) or the coordinates have an occupancy of zero (=0) * @return StrColumn */ public StrColumn getOccupancyFlag() { return delegate.getColumn("occupancy_flag", DelegatingStrColumn::new); } /** * Part of the identifier for the unobserved or zero occupancy residue. * * This data item is a pointer to _atom_site.pdbx_PDB_model_num in the * ATOM_SITE category. * @return IntColumn */ public IntColumn getPDBModelNum() { return delegate.getColumn("PDB_model_num", DelegatingIntColumn::new); } /** * Part of the identifier for the unobserved or zero occupancy residue. * * This data item is a pointer to _atom_site.auth_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthAsymId() { return delegate.getColumn("auth_asym_id", DelegatingStrColumn::new); } /** * Part of the identifier for the unobserved or zero occupancy residue. * * This data item is a pointer to _atom_site.auth_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthCompId() { return delegate.getColumn("auth_comp_id", DelegatingStrColumn::new); } /** * Part of the identifier for the unobserved or zero occupancy residue. * * This data item is a pointer to _atom_site.auth_seq_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthSeqId() { return delegate.getColumn("auth_seq_id", DelegatingStrColumn::new); } /** * Part of the identifier for the unobserved or zero occupancy residue. * * This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getPDBInsCode() { return delegate.getColumn("PDB_ins_code", DelegatingStrColumn::new); } /** * Part of the identifier for the unobserved or zero occupancy residue. * * This data item is a pointer to _atom_site.label_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getLabelAsymId() { return delegate.getColumn("label_asym_id", DelegatingStrColumn::new); } /** * Part of the identifier for the unobserved or zero occupancy residue. * * This data item is a pointer to _atom_site.label_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getLabelCompId() { return delegate.getColumn("label_comp_id", DelegatingStrColumn::new); } /** * Part of the identifier for the unobserved or zero occupancy residue. * * This data item is a pointer to _atom_site.label_seq_id in the * ATOM_SITE category. * @return IntColumn */ public IntColumn getLabelSeqId() { return delegate.getColumn("label_seq_id", DelegatingIntColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxUnpair.java000066400000000000000000000027741476632315300305500ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * These records give information about residues which do not pair * (h-bond) in the asymmetric unit. * * The records about Watson-Crick base pairing depend on these * records. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxUnpair extends DelegatingCategory { public PdbxUnpair(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "chain_id": return getChainId(); case "residue_name": return getResidueName(); case "residue_number": return getResidueNumber(); default: return new DelegatingColumn(column); } } /** * Strand id. * @return StrColumn */ public StrColumn getChainId() { return delegate.getColumn("chain_id", DelegatingStrColumn::new); } /** * Name of residue which does not pair. * @return StrColumn */ public StrColumn getResidueName() { return delegate.getColumn("residue_name", DelegatingStrColumn::new); } /** * Number of residue which does not pair. * @return StrColumn */ public StrColumn getResidueNumber() { return delegate.getColumn("residue_number", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxValAngle.java000066400000000000000000000341261476632315300307770ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * The PDBX_VAL_ANGLE category lists the covalent bond angles * in this entry deviating by greater than 6*sigma from * standard values. * * This is a completely derived category. Do not edit. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxValAngle extends DelegatingCategory { public PdbxValAngle(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "model_id": return getModelId(); case "auth_asym_id_1": return getAuthAsymId1(); case "auth_atom_id_1": return getAuthAtomId1(); case "auth_comp_id_1": return getAuthCompId1(); case "auth_seq_id_1": return getAuthSeqId1(); case "auth_atom_id_2": return getAuthAtomId2(); case "auth_asym_id_2": return getAuthAsymId2(); case "auth_comp_id_2": return getAuthCompId2(); case "auth_seq_id_2": return getAuthSeqId2(); case "auth_atom_id_3": return getAuthAtomId3(); case "auth_asym_id_3": return getAuthAsymId3(); case "auth_comp_id_3": return getAuthCompId3(); case "auth_seq_id_3": return getAuthSeqId3(); case "auth_PDB_insert_id_1": return getAuthPDBInsertId1(); case "auth_PDB_insert_id_2": return getAuthPDBInsertId2(); case "auth_PDB_insert_id_3": return getAuthPDBInsertId3(); case "label_alt_id_1": return getLabelAltId1(); case "label_asym_id_1": return getLabelAsymId1(); case "label_atom_id_1": return getLabelAtomId1(); case "label_comp_id_1": return getLabelCompId1(); case "label_seq_id_1": return getLabelSeqId1(); case "label_alt_id_2": return getLabelAltId2(); case "label_asym_id_2": return getLabelAsymId2(); case "label_atom_id_2": return getLabelAtomId2(); case "label_comp_id_2": return getLabelCompId2(); case "label_seq_id_2": return getLabelSeqId2(); case "label_alt_id_3": return getLabelAltId3(); case "label_asym_id_3": return getLabelAsymId3(); case "label_atom_id_3": return getLabelAtomId3(); case "label_comp_id_3": return getLabelCompId3(); case "label_seq_id_3": return getLabelSeqId3(); case "angle": return getAngle(); case "angle_deviation": return getAngleDeviation(); default: return new DelegatingColumn(column); } } /** * The value of _pdbx_val_angle.id must uniquely identify * each item in the PDBX_VAL_ANGLE list. * This is an integer serial number. * @return IntColumn */ public IntColumn getId() { return delegate.getColumn("id", DelegatingIntColumn::new); } /** * The model number for the given angle * @return IntColumn */ public IntColumn getModelId() { return delegate.getColumn("model_id", DelegatingIntColumn::new); } /** * Identifier of the first of the three atom sites that * define the angle. * This data item is a pointer to _atom_site.auth_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthAsymId1() { return delegate.getColumn("auth_asym_id_1", DelegatingStrColumn::new); } /** * Identifier of the first of the three atom sites that * define the angle. * This data item is a pointer to _atom_site.auth_atom_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthAtomId1() { return delegate.getColumn("auth_atom_id_1", DelegatingStrColumn::new); } /** * Identifier of the first of the three atom sites that * define the angle. * This data item is a pointer to _atom_site.auth_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthCompId1() { return delegate.getColumn("auth_comp_id_1", DelegatingStrColumn::new); } /** * Identifier of the first of the three atom sites that * define the angle. * This data item is a pointer to _atom_site.auth_seq_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthSeqId1() { return delegate.getColumn("auth_seq_id_1", DelegatingStrColumn::new); } /** * Identifier of the second of the three atom sites * that define the angle. * This data item is a pointer to _atom_site.auth_atom_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthAtomId2() { return delegate.getColumn("auth_atom_id_2", DelegatingStrColumn::new); } /** * Identifier of the second of the three atom sites * that define the angle. * This data item is a pointer to _atom_site.auth_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthAsymId2() { return delegate.getColumn("auth_asym_id_2", DelegatingStrColumn::new); } /** * Identifier of the second of the three atom sites * that define the angle. * This data item is a pointer to _atom_site.auth_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthCompId2() { return delegate.getColumn("auth_comp_id_2", DelegatingStrColumn::new); } /** * Identifier of the second of the three atom sites * that define the angle. * This data item is a pointer to _atom_site.auth_seq_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthSeqId2() { return delegate.getColumn("auth_seq_id_2", DelegatingStrColumn::new); } /** * Identifier of the third of the three atom sites that * define the angle. * This data item is a pointer to _atom_site.auth_atom_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthAtomId3() { return delegate.getColumn("auth_atom_id_3", DelegatingStrColumn::new); } /** * Identifier of the third of the three atom sites that * define the angle. * This data item is a pointer to _atom_site.auth_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthAsymId3() { return delegate.getColumn("auth_asym_id_3", DelegatingStrColumn::new); } /** * Identifier of the third of the three atom sites that * define the angle. * This data item is a pointer to _atom_site.auth_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthCompId3() { return delegate.getColumn("auth_comp_id_3", DelegatingStrColumn::new); } /** * Identifier of the third of the three atom sites that * define the angle. * This data item is a pointer to _atom_site.auth_seq_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthSeqId3() { return delegate.getColumn("auth_seq_id_3", DelegatingStrColumn::new); } /** * Optional identifier of the first of the three atom sites that * define the angle. * @return StrColumn */ public StrColumn getAuthPDBInsertId1() { return delegate.getColumn("auth_PDB_insert_id_1", DelegatingStrColumn::new); } /** * Optional identifier of the second of the three atom sites that * define the angle. * @return StrColumn */ public StrColumn getAuthPDBInsertId2() { return delegate.getColumn("auth_PDB_insert_id_2", DelegatingStrColumn::new); } /** * Optional identifier of the third of the three atom sites that * define the angle. * @return StrColumn */ public StrColumn getAuthPDBInsertId3() { return delegate.getColumn("auth_PDB_insert_id_3", DelegatingStrColumn::new); } /** * A component of the identifier for partner 1 of the angle * connection. * @return StrColumn */ public StrColumn getLabelAltId1() { return delegate.getColumn("label_alt_id_1", DelegatingStrColumn::new); } /** * A component of the identifier for partner 1 of the angle * connection. * * This data item is a pointer to _atom_site.label_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getLabelAsymId1() { return delegate.getColumn("label_asym_id_1", DelegatingStrColumn::new); } /** * A component of the identifier for partner 1 of the angle * connection. * * This data item is a pointer to _chem_comp_atom.atom_id in the * CHEM_COMP_ATOM category. * @return StrColumn */ public StrColumn getLabelAtomId1() { return delegate.getColumn("label_atom_id_1", DelegatingStrColumn::new); } /** * A component of the identifier for partner 1 of the angle * connection. * * This data item is a pointer to _atom_site.label_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getLabelCompId1() { return delegate.getColumn("label_comp_id_1", DelegatingStrColumn::new); } /** * A component of the identifier for partner 1 of the angle * connection. * * This data item is a pointer to _atom_site.label_seq_id in the * ATOM_SITE category. * @return IntColumn */ public IntColumn getLabelSeqId1() { return delegate.getColumn("label_seq_id_1", DelegatingIntColumn::new); } /** * A component of the identifier for partner 2 of the angle * connection. * @return StrColumn */ public StrColumn getLabelAltId2() { return delegate.getColumn("label_alt_id_2", DelegatingStrColumn::new); } /** * A component of the identifier for partner 2 of the angle * connection. * * This data item is a pointer to _atom_site.label_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getLabelAsymId2() { return delegate.getColumn("label_asym_id_2", DelegatingStrColumn::new); } /** * A component of the identifier for partner 2 of the angle * connection. * * This data item is a pointer to _chem_comp_atom.atom_id in the * CHEM_COMP_ATOM category. * @return StrColumn */ public StrColumn getLabelAtomId2() { return delegate.getColumn("label_atom_id_2", DelegatingStrColumn::new); } /** * A component of the identifier for partner 2 of the angle * connection. * * This data item is a pointer to _atom_site.label_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getLabelCompId2() { return delegate.getColumn("label_comp_id_2", DelegatingStrColumn::new); } /** * A component of the identifier for partner 2 of the angle * connection. * * This data item is a pointer to _atom_site.label_seq_id in the * ATOM_SITE category. * @return IntColumn */ public IntColumn getLabelSeqId2() { return delegate.getColumn("label_seq_id_2", DelegatingIntColumn::new); } /** * A component of the identifier for partner 3 of the angle * connection. * @return StrColumn */ public StrColumn getLabelAltId3() { return delegate.getColumn("label_alt_id_3", DelegatingStrColumn::new); } /** * A component of the identifier for partner 3 of the angle * connection. * * This data item is a pointer to _atom_site.label_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getLabelAsymId3() { return delegate.getColumn("label_asym_id_3", DelegatingStrColumn::new); } /** * A component of the identifier for partner 3 of the angle * connection. * * This data item is a pointer to _chem_comp_atom.atom_id in the * CHEM_COMP_ATOM category. * @return StrColumn */ public StrColumn getLabelAtomId3() { return delegate.getColumn("label_atom_id_3", DelegatingStrColumn::new); } /** * A component of the identifier for partner 3 of the angle * connection. * * This data item is a pointer to _atom_site.label_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getLabelCompId3() { return delegate.getColumn("label_comp_id_3", DelegatingStrColumn::new); } /** * A component of the identifier for partner 3 of the angle * connection. * * This data item is a pointer to _atom_site.label_seq_id in the * ATOM_SITE category. * @return IntColumn */ public IntColumn getLabelSeqId3() { return delegate.getColumn("label_seq_id_3", DelegatingIntColumn::new); } /** * Value of the angle deviating by more than 6*RMSD from * the expected dictionary value. * @return FloatColumn */ public FloatColumn getAngle() { return delegate.getColumn("angle", DelegatingFloatColumn::new); } /** * Value of the deviation (in degrees) from 6*RMSD for * the angle bounded by the three sites from the expected * dictionary value * @return FloatColumn */ public FloatColumn getAngleDeviation() { return delegate.getColumn("angle_deviation", DelegatingFloatColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxValBond.java000066400000000000000000000241161476632315300306310ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * The PDBX_VAL_BOND category lists the covalent bond angles * in this entry deviating by greater than 6*sigma from * standard values. * * This is a completely derived category. Do not edit. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxValBond extends DelegatingCategory { public PdbxValBond(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "model_id": return getModelId(); case "auth_asym_id_1": return getAuthAsymId1(); case "auth_atom_id_1": return getAuthAtomId1(); case "auth_comp_id_1": return getAuthCompId1(); case "auth_seq_id_1": return getAuthSeqId1(); case "auth_atom_id_2": return getAuthAtomId2(); case "auth_asym_id_2": return getAuthAsymId2(); case "auth_comp_id_2": return getAuthCompId2(); case "auth_seq_id_2": return getAuthSeqId2(); case "auth_PDB_insert_id_1": return getAuthPDBInsertId1(); case "auth_PDB_insert_id_2": return getAuthPDBInsertId2(); case "label_alt_id_1": return getLabelAltId1(); case "label_asym_id_1": return getLabelAsymId1(); case "label_atom_id_1": return getLabelAtomId1(); case "label_comp_id_1": return getLabelCompId1(); case "label_seq_id_1": return getLabelSeqId1(); case "label_alt_id_2": return getLabelAltId2(); case "label_asym_id_2": return getLabelAsymId2(); case "label_atom_id_2": return getLabelAtomId2(); case "label_comp_id_2": return getLabelCompId2(); case "label_seq_id_2": return getLabelSeqId2(); case "bond": return getBond(); case "bond_deviation": return getBondDeviation(); default: return new DelegatingColumn(column); } } /** * The value of _pdbx_val_bond.id must uniquely identify * each item in the PDBX_VAL_BOND list. * This is an integer serial number. * @return IntColumn */ public IntColumn getId() { return delegate.getColumn("id", DelegatingIntColumn::new); } /** * The model number for the given bond * @return IntColumn */ public IntColumn getModelId() { return delegate.getColumn("model_id", DelegatingIntColumn::new); } /** * identifier of the first of the two atom sites that * define the covalent bond. * This data item is a pointer to _atom_site.auth_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthAsymId1() { return delegate.getColumn("auth_asym_id_1", DelegatingStrColumn::new); } /** * identifier of the first of the two atom sites that * define the covalent bond. * This data item is a pointer to _atom_site.auth_atom_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthAtomId1() { return delegate.getColumn("auth_atom_id_1", DelegatingStrColumn::new); } /** * identifier of the first of the two atom sites that * define the covalent bond. * This data item is a pointer to _atom_site.auth_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthCompId1() { return delegate.getColumn("auth_comp_id_1", DelegatingStrColumn::new); } /** * identifier of the first of the two atom sites that * define the covalent bond. * This data item is a pointer to _atom_site.auth_seq_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthSeqId1() { return delegate.getColumn("auth_seq_id_1", DelegatingStrColumn::new); } /** * identifier of the second of the two atom sites * that define the covalent bond. * This data item is a pointer to _atom_site.auth_atom_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthAtomId2() { return delegate.getColumn("auth_atom_id_2", DelegatingStrColumn::new); } /** * identifier of the second of the two atom sites * that define the covalent bond. * This data item is a pointer to _atom_site.auth_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthAsymId2() { return delegate.getColumn("auth_asym_id_2", DelegatingStrColumn::new); } /** * identifier of the second of the two atom sites * that define the covalent bond. * This data item is a pointer to _atom_site.auth_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthCompId2() { return delegate.getColumn("auth_comp_id_2", DelegatingStrColumn::new); } /** * identifier of the second of the two atom sites * that define the covalent bond. * This data item is a pointer to _atom_site.auth_seq_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthSeqId2() { return delegate.getColumn("auth_seq_id_2", DelegatingStrColumn::new); } /** * Optional identifier of the first of the two atom sites that * define the covalent bond. * @return StrColumn */ public StrColumn getAuthPDBInsertId1() { return delegate.getColumn("auth_PDB_insert_id_1", DelegatingStrColumn::new); } /** * Optional identifier of the second of the two atom sites that * define the covalent bond. * @return StrColumn */ public StrColumn getAuthPDBInsertId2() { return delegate.getColumn("auth_PDB_insert_id_2", DelegatingStrColumn::new); } /** * A component of the identifier for partner 1 of the bond * connection. * @return StrColumn */ public StrColumn getLabelAltId1() { return delegate.getColumn("label_alt_id_1", DelegatingStrColumn::new); } /** * A component of the identifier for partner 1 of the bond * connection. * * This data item is a pointer to _atom_site.label_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getLabelAsymId1() { return delegate.getColumn("label_asym_id_1", DelegatingStrColumn::new); } /** * A component of the identifier for partner 1 of the bond * connection. * * This data item is a pointer to _chem_comp_atom.atom_id in the * CHEM_COMP_ATOM category. * @return StrColumn */ public StrColumn getLabelAtomId1() { return delegate.getColumn("label_atom_id_1", DelegatingStrColumn::new); } /** * A component of the identifier for partner 1 of the bond * connection. * * This data item is a pointer to _atom_site.label_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getLabelCompId1() { return delegate.getColumn("label_comp_id_1", DelegatingStrColumn::new); } /** * A component of the identifier for partner 1 of the bond * connection. * * This data item is a pointer to _atom_site.label_seq_id in the * ATOM_SITE category. * @return IntColumn */ public IntColumn getLabelSeqId1() { return delegate.getColumn("label_seq_id_1", DelegatingIntColumn::new); } /** * A component of the identifier for partner 2 of the bond * connection. * @return StrColumn */ public StrColumn getLabelAltId2() { return delegate.getColumn("label_alt_id_2", DelegatingStrColumn::new); } /** * A component of the identifier for partner 2 of the bond * connection. * * This data item is a pointer to _atom_site.label_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getLabelAsymId2() { return delegate.getColumn("label_asym_id_2", DelegatingStrColumn::new); } /** * A component of the identifier for partner 2 of the bond * connection. * * This data item is a pointer to _chem_comp_atom.atom_id in the * CHEM_COMP_ATOM category. * @return StrColumn */ public StrColumn getLabelAtomId2() { return delegate.getColumn("label_atom_id_2", DelegatingStrColumn::new); } /** * A component of the identifier for partner 2 of the bond * connection. * * This data item is a pointer to _atom_site.label_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getLabelCompId2() { return delegate.getColumn("label_comp_id_2", DelegatingStrColumn::new); } /** * A component of the identifier for partner 2 of the bond * connection. * * This data item is a pointer to _atom_site.label_seq_id in the * ATOM_SITE category. * @return IntColumn */ public IntColumn getLabelSeqId2() { return delegate.getColumn("label_seq_id_2", DelegatingIntColumn::new); } /** * The value of the bond distance deviating by more than * 6*RMSD from the standard dictionary value. * @return FloatColumn */ public FloatColumn getBond() { return delegate.getColumn("bond", DelegatingFloatColumn::new); } /** * The value of the deviation from ideal * for the defined covalent bond for the two atoms defined. * @return FloatColumn */ public FloatColumn getBondDeviation() { return delegate.getColumn("bond_deviation", DelegatingFloatColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxValChiral.java000066400000000000000000000122571476632315300311540ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_VAL_CHIRAL category list the * atoms with nonstandard chiralities. * * This is a completely derived category. Do not edit. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxValChiral extends DelegatingCategory { public PdbxValChiral(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "model_id": return getModelId(); case "auth_asym_id": return getAuthAsymId(); case "auth_comp_id": return getAuthCompId(); case "auth_seq_id": return getAuthSeqId(); case "auth_PDB_insert_id": return getAuthPDBInsertId(); case "label_asym_id": return getLabelAsymId(); case "label_comp_id": return getLabelCompId(); case "label_seq_id": return getLabelSeqId(); case "chiral_center_atom_name": return getChiralCenterAtomName(); case "chiral_neighbor_atom_name": return getChiralNeighborAtomName(); case "chiral_center_atom_alt_id": return getChiralCenterAtomAltId(); case "chiral_neighbor_atom_alt_id": return getChiralNeighborAtomAltId(); default: return new DelegatingColumn(column); } } /** * The value of _pdbx_val_chiral.id must * uniquely identify each item in the PDBX_VAL_CHIRAL list. * * This is an integer serial number. * @return IntColumn */ public IntColumn getId() { return delegate.getColumn("id", DelegatingIntColumn::new); } /** * The model number for the given residue * @return IntColumn */ public IntColumn getModelId() { return delegate.getColumn("model_id", DelegatingIntColumn::new); } /** * Identifier of the residue * * This data item is a pointer to _atom_site.auth_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthAsymId() { return delegate.getColumn("auth_asym_id", DelegatingStrColumn::new); } /** * Identifier of the residue * * This data item is a pointer to _atom_site.auth_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthCompId() { return delegate.getColumn("auth_comp_id", DelegatingStrColumn::new); } /** * Identifier of the residue * * This data item is a pointer to _atom_site.auth_seq_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthSeqId() { return delegate.getColumn("auth_seq_id", DelegatingStrColumn::new); } /** * Identifier of the residue * * This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthPDBInsertId() { return delegate.getColumn("auth_PDB_insert_id", DelegatingStrColumn::new); } /** * Identifier of the residue. * * This data item is a pointer to _atom_site.label_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getLabelAsymId() { return delegate.getColumn("label_asym_id", DelegatingStrColumn::new); } /** * Identifier of the residue. * * This data item is a pointer to _atom_site.label_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getLabelCompId() { return delegate.getColumn("label_comp_id", DelegatingStrColumn::new); } /** * Identifier of the residue. * * This data item is a pointer to _atom_site.label_seq_id in the * ATOM_SITE category. * @return IntColumn */ public IntColumn getLabelSeqId() { return delegate.getColumn("label_seq_id", DelegatingIntColumn::new); } /** * Identifier of chiral center atom. * @return StrColumn */ public StrColumn getChiralCenterAtomName() { return delegate.getColumn("chiral_center_atom_name", DelegatingStrColumn::new); } /** * Identifier of chiral neighbor atom. * @return StrColumn */ public StrColumn getChiralNeighborAtomName() { return delegate.getColumn("chiral_neighbor_atom_name", DelegatingStrColumn::new); } /** * Identifier of chiral center atom alt ID. * @return StrColumn */ public StrColumn getChiralCenterAtomAltId() { return delegate.getColumn("chiral_center_atom_alt_id", DelegatingStrColumn::new); } /** * Identifier of chiral neighbor alt ID. * @return StrColumn */ public StrColumn getChiralNeighborAtomAltId() { return delegate.getColumn("chiral_neighbor_atom_alt_id", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxValContact.java000066400000000000000000000242541476632315300313450ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * The PDBX_VAL_CONTACT category lists non-bonded atoms within the * assymetric unit of the entry that are in close contact. * * For those contacts not involving hydrogen a limit of * 2.2 angstroms is used. For contacts involving a hydrogen atom * a cutoff of 1.6 angstroms is used. * * This is a completely derived category. Do not edit. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxValContact extends DelegatingCategory { public PdbxValContact(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "model_id": return getModelId(); case "auth_asym_id_1": return getAuthAsymId1(); case "auth_atom_id_1": return getAuthAtomId1(); case "auth_comp_id_1": return getAuthCompId1(); case "auth_seq_id_1": return getAuthSeqId1(); case "auth_atom_id_2": return getAuthAtomId2(); case "auth_asym_id_2": return getAuthAsymId2(); case "auth_comp_id_2": return getAuthCompId2(); case "auth_seq_id_2": return getAuthSeqId2(); case "auth_PDB_insert_id_1": return getAuthPDBInsertId1(); case "auth_PDB_insert_id_2": return getAuthPDBInsertId2(); case "label_alt_id_1": return getLabelAltId1(); case "label_asym_id_1": return getLabelAsymId1(); case "label_atom_id_1": return getLabelAtomId1(); case "label_comp_id_1": return getLabelCompId1(); case "label_seq_id_1": return getLabelSeqId1(); case "label_alt_id_2": return getLabelAltId2(); case "label_asym_id_2": return getLabelAsymId2(); case "label_atom_id_2": return getLabelAtomId2(); case "label_comp_id_2": return getLabelCompId2(); case "label_seq_id_2": return getLabelSeqId2(); case "dist": return getDist(); default: return new DelegatingColumn(column); } } /** * The value of _pdbx_val_contact.id must uniquely identify * each item in the PDBX_VAL_CONTACT list. * This is an integer serial number. * @return IntColumn */ public IntColumn getId() { return delegate.getColumn("id", DelegatingIntColumn::new); } /** * The model number for the given angle * @return IntColumn */ public IntColumn getModelId() { return delegate.getColumn("model_id", DelegatingIntColumn::new); } /** * A component of the identifier for partner 1 of the close * contact. * * This data item is a pointer to _atom_site.auth_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthAsymId1() { return delegate.getColumn("auth_asym_id_1", DelegatingStrColumn::new); } /** * A component of the identifier for partner 1 of the close * contact. * * This data item is a pointer to _atom_site.auth_atom_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthAtomId1() { return delegate.getColumn("auth_atom_id_1", DelegatingStrColumn::new); } /** * A component of the identifier for partner 1 of the close * contact. * * This data item is a pointer to _atom_site.auth_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthCompId1() { return delegate.getColumn("auth_comp_id_1", DelegatingStrColumn::new); } /** * A component of the identifier for partner 1 of the close * contact. * * This data item is a pointer to _atom_site.auth_seq_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthSeqId1() { return delegate.getColumn("auth_seq_id_1", DelegatingStrColumn::new); } /** * A component of the identifier for partner 2 of the close * contact. * * This data item is a pointer to _atom_site.auth_atom_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthAtomId2() { return delegate.getColumn("auth_atom_id_2", DelegatingStrColumn::new); } /** * A component of the identifier for partner 2 of the close * contact. * * This data item is a pointer to _atom_site.auth_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthAsymId2() { return delegate.getColumn("auth_asym_id_2", DelegatingStrColumn::new); } /** * A component of the identifier for partner 2 of the close * contact. * * This data item is a pointer to _atom_site.auth_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthCompId2() { return delegate.getColumn("auth_comp_id_2", DelegatingStrColumn::new); } /** * A component of the identifier for partner 2 of the close * contact. * * This data item is a pointer to _atom_site.auth_seq_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthSeqId2() { return delegate.getColumn("auth_seq_id_2", DelegatingStrColumn::new); } /** * A component of the identifier for partner 1 of the close * contact. * * This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthPDBInsertId1() { return delegate.getColumn("auth_PDB_insert_id_1", DelegatingStrColumn::new); } /** * A component of the identifier for partner 2 of the close * contact. * * This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthPDBInsertId2() { return delegate.getColumn("auth_PDB_insert_id_2", DelegatingStrColumn::new); } /** * A component of the identifier for partner 1 of the close * contact. * * This data item is a pointer to _atom_site.label_alt_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getLabelAltId1() { return delegate.getColumn("label_alt_id_1", DelegatingStrColumn::new); } /** * A component of the identifier for partner 1 of the close * contact. * * This data item is a pointer to _atom_site.label_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getLabelAsymId1() { return delegate.getColumn("label_asym_id_1", DelegatingStrColumn::new); } /** * A component of the identifier for partner 1 of the close * contact. * * This data item is a pointer to _chem_comp_atom.atom_id in the * CHEM_COMP_ATOM category. * @return StrColumn */ public StrColumn getLabelAtomId1() { return delegate.getColumn("label_atom_id_1", DelegatingStrColumn::new); } /** * A component of the identifier for partner 1 of the close * contact. * * This data item is a pointer to _atom_site.label_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getLabelCompId1() { return delegate.getColumn("label_comp_id_1", DelegatingStrColumn::new); } /** * A component of the identifier for partner 1 of the close * contact. * * This data item is a pointer to _atom_site.label_seq_id in the * ATOM_SITE category. * @return IntColumn */ public IntColumn getLabelSeqId1() { return delegate.getColumn("label_seq_id_1", DelegatingIntColumn::new); } /** * A component of the identifier for partner 2 of the close * contact. * * This data item is a pointer to _atom_site.label_alt_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getLabelAltId2() { return delegate.getColumn("label_alt_id_2", DelegatingStrColumn::new); } /** * A component of the identifier for partner 2 of the close * contact. * * This data item is a pointer to _atom_site.label_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getLabelAsymId2() { return delegate.getColumn("label_asym_id_2", DelegatingStrColumn::new); } /** * A component of the identifier for partner 2 of the close * contact. * * This data item is a pointer to _chem_comp_atom.atom_id in the * CHEM_COMP_ATOM category. * @return StrColumn */ public StrColumn getLabelAtomId2() { return delegate.getColumn("label_atom_id_2", DelegatingStrColumn::new); } /** * A component of the identifier for partner 2 of the close * contact. * * This data item is a pointer to _atom_site.label_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getLabelCompId2() { return delegate.getColumn("label_comp_id_2", DelegatingStrColumn::new); } /** * A component of the identifier for partner 2 of the close * contact. * * This data item is a pointer to _atom_site.label_seq_id in the * ATOM_SITE category. * @return IntColumn */ public IntColumn getLabelSeqId2() { return delegate.getColumn("label_seq_id_2", DelegatingIntColumn::new); } /** * The value of the close contact for the two atoms defined. * @return FloatColumn */ public FloatColumn getDist() { return delegate.getColumn("dist", DelegatingFloatColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxValSymContact.java000066400000000000000000000260301476632315300320300ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * The PDBX_VAL_SYM_CONTACT category lists symmetry related * contacts amoung non-bonded atoms. * * For those contacts not involving hydrogen a limit of * 2.2 angstroms is used. For contacts involving a hydrogen atom * a cutoff of 1.6 angstroms is used. * * This is a completely derived category. Do not edit. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxValSymContact extends DelegatingCategory { public PdbxValSymContact(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "model_id": return getModelId(); case "auth_asym_id_1": return getAuthAsymId1(); case "auth_atom_id_1": return getAuthAtomId1(); case "auth_comp_id_1": return getAuthCompId1(); case "auth_seq_id_1": return getAuthSeqId1(); case "auth_atom_id_2": return getAuthAtomId2(); case "auth_asym_id_2": return getAuthAsymId2(); case "auth_comp_id_2": return getAuthCompId2(); case "auth_seq_id_2": return getAuthSeqId2(); case "auth_PDB_insert_id_1": return getAuthPDBInsertId1(); case "auth_PDB_insert_id_2": return getAuthPDBInsertId2(); case "label_alt_id_1": return getLabelAltId1(); case "label_asym_id_1": return getLabelAsymId1(); case "label_atom_id_1": return getLabelAtomId1(); case "label_comp_id_1": return getLabelCompId1(); case "label_seq_id_1": return getLabelSeqId1(); case "label_alt_id_2": return getLabelAltId2(); case "label_asym_id_2": return getLabelAsymId2(); case "label_atom_id_2": return getLabelAtomId2(); case "label_comp_id_2": return getLabelCompId2(); case "label_seq_id_2": return getLabelSeqId2(); case "site_symmetry_1": return getSiteSymmetry1(); case "site_symmetry_2": return getSiteSymmetry2(); case "dist": return getDist(); default: return new DelegatingColumn(column); } } /** * The value of _pdbx_val_sym_contact.id must uniquely identify * each item in the PDBX_VAL_SYM_CONTACT list. * This is an integer serial number. * @return IntColumn */ public IntColumn getId() { return delegate.getColumn("id", DelegatingIntColumn::new); } /** * The model number for the given angle * @return IntColumn */ public IntColumn getModelId() { return delegate.getColumn("model_id", DelegatingIntColumn::new); } /** * A component of the identifier for partner 1 of the close * contact. * * This data item is a pointer to _atom_site.auth_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthAsymId1() { return delegate.getColumn("auth_asym_id_1", DelegatingStrColumn::new); } /** * A component of the identifier for partner 1 of the close * contact. * * This data item is a pointer to _atom_site.auth_atom_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthAtomId1() { return delegate.getColumn("auth_atom_id_1", DelegatingStrColumn::new); } /** * A component of the identifier for partner 1 of the close * contact. * * This data item is a pointer to _atom_site.auth_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthCompId1() { return delegate.getColumn("auth_comp_id_1", DelegatingStrColumn::new); } /** * A component of the identifier for partner 1 of the close * contact. * * This data item is a pointer to _atom_site.auth_seq_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthSeqId1() { return delegate.getColumn("auth_seq_id_1", DelegatingStrColumn::new); } /** * A component of the identifier for partner 2 of the close * contact. * * This data item is a pointer to _atom_site.auth_atom_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthAtomId2() { return delegate.getColumn("auth_atom_id_2", DelegatingStrColumn::new); } /** * A component of the identifier for partner 2 of the close * contact. * * This data item is a pointer to _atom_site.auth_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthAsymId2() { return delegate.getColumn("auth_asym_id_2", DelegatingStrColumn::new); } /** * A component of the identifier for partner 2 of the close * contact. * * This data item is a pointer to _atom_site.auth_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthCompId2() { return delegate.getColumn("auth_comp_id_2", DelegatingStrColumn::new); } /** * A component of the identifier for partner 2 of the close * contact. * * This data item is a pointer to _atom_site.auth_seq_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthSeqId2() { return delegate.getColumn("auth_seq_id_2", DelegatingStrColumn::new); } /** * A component of the identifier for partner 1 of the close * contact. * * This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthPDBInsertId1() { return delegate.getColumn("auth_PDB_insert_id_1", DelegatingStrColumn::new); } /** * A component of the identifier for partner 2 of the close * contact. * * This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthPDBInsertId2() { return delegate.getColumn("auth_PDB_insert_id_2", DelegatingStrColumn::new); } /** * A component of the identifier for partner 1 of the close * contact. * * This data item is a pointer to _atom_site.label_alt_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getLabelAltId1() { return delegate.getColumn("label_alt_id_1", DelegatingStrColumn::new); } /** * A component of the identifier for partner 1 of the close * contact. * * This data item is a pointer to _atom_site.label_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getLabelAsymId1() { return delegate.getColumn("label_asym_id_1", DelegatingStrColumn::new); } /** * A component of the identifier for partner 1 of the close * contact. * * This data item is a pointer to _chem_comp_atom.atom_id in the * CHEM_COMP_ATOM category. * @return StrColumn */ public StrColumn getLabelAtomId1() { return delegate.getColumn("label_atom_id_1", DelegatingStrColumn::new); } /** * A component of the identifier for partner 1 of the close * contact. * * This data item is a pointer to _atom_site.label_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getLabelCompId1() { return delegate.getColumn("label_comp_id_1", DelegatingStrColumn::new); } /** * A component of the identifier for partner 1 of the close * contact. * * This data item is a pointer to _atom_site.label_seq_id in the * ATOM_SITE category. * @return IntColumn */ public IntColumn getLabelSeqId1() { return delegate.getColumn("label_seq_id_1", DelegatingIntColumn::new); } /** * A component of the identifier for partner 2 of the close * contact. * * This data item is a pointer to _atom_site.label_alt_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getLabelAltId2() { return delegate.getColumn("label_alt_id_2", DelegatingStrColumn::new); } /** * A component of the identifier for partner 2 of the close * contact. * * This data item is a pointer to _atom_site.label_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getLabelAsymId2() { return delegate.getColumn("label_asym_id_2", DelegatingStrColumn::new); } /** * A component of the identifier for partner 2 of the close * contact. * * This data item is a pointer to _chem_comp_atom.atom_id in the * CHEM_COMP_ATOM category. * @return StrColumn */ public StrColumn getLabelAtomId2() { return delegate.getColumn("label_atom_id_2", DelegatingStrColumn::new); } /** * A component of the identifier for partner 2 of the close * contact. * * This data item is a pointer to _atom_site.label_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getLabelCompId2() { return delegate.getColumn("label_comp_id_2", DelegatingStrColumn::new); } /** * A component of the identifier for partner 2 of the close * contact. * * This data item is a pointer to _atom_site.label_seq_id in the * ATOM_SITE category. * @return IntColumn */ public IntColumn getLabelSeqId2() { return delegate.getColumn("label_seq_id_2", DelegatingIntColumn::new); } /** * The symmetry operation applied to the first of the two atoms * defining the close contact. * * The Symmetry equivalent position is given in * the 'xyz' representation. * @return StrColumn */ public StrColumn getSiteSymmetry1() { return delegate.getColumn("site_symmetry_1", DelegatingStrColumn::new); } /** * The symmetry operation applied to the second of the two atoms * defining the close contact. * * The Symmetry equivalent position is given in * the 'xyz' representation. * @return StrColumn */ public StrColumn getSiteSymmetry2() { return delegate.getColumn("site_symmetry_2", DelegatingStrColumn::new); } /** * The value of the close contact for the two atoms defined. * @return FloatColumn */ public FloatColumn getDist() { return delegate.getColumn("dist", DelegatingFloatColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxValidateChiral.java000066400000000000000000000114111476632315300321520ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_VALIDATE_CHIRAL category list the * residues that contain unexpected configuration of chiral * centers. * IMPROPER HA N C CB chirality CA * IMPROPER HB1 HB2 CA CG stereo CB * as this number approaches (+) or (-) 180.0, then the * error in predicting the true chirality of the center increases. * Improper dihedrals are a measure of the chirality/planarity of the * structure at a specific atom. Values around -35 or +35 are expected * for chiral atoms, and values around 0 for planar atoms. * HERE improper C---N----CA---CB done * expected answer is around -120 mean -122.52 * D-amino acid is +120.0 */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxValidateChiral extends DelegatingCategory { public PdbxValidateChiral(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "PDB_model_num": return getPDBModelNum(); case "auth_asym_id": return getAuthAsymId(); case "auth_atom_id": return getAuthAtomId(); case "label_alt_id": return getLabelAltId(); case "auth_comp_id": return getAuthCompId(); case "auth_seq_id": return getAuthSeqId(); case "PDB_ins_code": return getPDBInsCode(); case "omega": return getOmega(); case "details": return getDetails(); default: return new DelegatingColumn(column); } } /** * The value of _pdbx_validate_chiral.id must * uniquely identify each item in the PDBX_VALIDATE_CHIRAL list. * This is an integer serial number. * @return IntColumn */ public IntColumn getId() { return delegate.getColumn("id", DelegatingIntColumn::new); } /** * The model number for the given residue * * This data item is a pointer to _atom_site.pdbx_PDB_model_num in the * ATOM_SITE category. * @return IntColumn */ public IntColumn getPDBModelNum() { return delegate.getColumn("PDB_model_num", DelegatingIntColumn::new); } /** * Part of the identifier of the residue * * This data item is a pointer to _atom_site.auth_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthAsymId() { return delegate.getColumn("auth_asym_id", DelegatingStrColumn::new); } /** * Part of the identifier of the residue * * This data item is a pointer to _atom_site.auth_atom_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthAtomId() { return delegate.getColumn("auth_atom_id", DelegatingStrColumn::new); } /** * Part of the identifier of the residue * * This data item is a pointer to _atom_site.label_alt_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getLabelAltId() { return delegate.getColumn("label_alt_id", DelegatingStrColumn::new); } /** * Part of the identifier of the residue * * This data item is a pointer to _atom_site.auth_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthCompId() { return delegate.getColumn("auth_comp_id", DelegatingStrColumn::new); } /** * Part of the identifier of the residue * * This data item is a pointer to _atom_site.auth_seq_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthSeqId() { return delegate.getColumn("auth_seq_id", DelegatingStrColumn::new); } /** * Optional identifier of the residue * * This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getPDBInsCode() { return delegate.getColumn("PDB_ins_code", DelegatingStrColumn::new); } /** * The value of the OMEGA angle for the peptide linkage between * the two defined residues * @return FloatColumn */ public FloatColumn getOmega() { return delegate.getColumn("omega", DelegatingFloatColumn::new); } /** * A description of the outlier angle e.g. ALPHA-CARBON * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxValidateCloseContact.java000066400000000000000000000176661476632315300333530ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_VALIDATE_CLOSE_CONTACT category list the * atoms within the entry that are in close contact with regard * the distances expected from either covalent bonding or closest * approach by van der Waals contacts. Contacts within * the asymmetric unit are considered. * * For those contacts not involving hydrogen a limit of * 2.2 angstroms is used. For contacts involving a hydrogen atom * a cutoff of 1.6 angstroms is used. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxValidateCloseContact extends DelegatingCategory { public PdbxValidateCloseContact(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "PDB_model_num": return getPDBModelNum(); case "auth_asym_id_1": return getAuthAsymId1(); case "auth_atom_id_1": return getAuthAtomId1(); case "auth_comp_id_1": return getAuthCompId1(); case "auth_seq_id_1": return getAuthSeqId1(); case "auth_atom_id_2": return getAuthAtomId2(); case "auth_asym_id_2": return getAuthAsymId2(); case "auth_comp_id_2": return getAuthCompId2(); case "auth_seq_id_2": return getAuthSeqId2(); case "PDB_ins_code_1": return getPDBInsCode1(); case "PDB_ins_code_2": return getPDBInsCode2(); case "label_alt_id_1": return getLabelAltId1(); case "label_alt_id_2": return getLabelAltId2(); case "symm_as_xyz_1": return getSymmAsXyz1(); case "symm_as_xyz_2": return getSymmAsXyz2(); case "dist": return getDist(); default: return new DelegatingColumn(column); } } /** * The value of _pdbx_validate_close_contact.id must uniquely identify * each item in the PDBX_VALIDATE_CLOSE_CONTACT list. * This is an integer serial number. * @return IntColumn */ public IntColumn getId() { return delegate.getColumn("id", DelegatingIntColumn::new); } /** * The model number for the given contact * @return IntColumn */ public IntColumn getPDBModelNum() { return delegate.getColumn("PDB_model_num", DelegatingIntColumn::new); } /** * Part of the identifier of the first of the two atom sites that * define the close contact. * * This data item is a pointer to _atom_site.auth_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthAsymId1() { return delegate.getColumn("auth_asym_id_1", DelegatingStrColumn::new); } /** * Part of the identifier of the first of the two atom sites that * define the close contact. * This data item is a pointer to _atom_site.auth_atom_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthAtomId1() { return delegate.getColumn("auth_atom_id_1", DelegatingStrColumn::new); } /** * Part of the identifier of the first of the two atom sites that * define the close contact. * * This data item is a pointer to _atom_site.auth_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthCompId1() { return delegate.getColumn("auth_comp_id_1", DelegatingStrColumn::new); } /** * Part of the identifier of the first of the two atom sites that * define the close contact. * * This data item is a pointer to _atom_site.auth_seq_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthSeqId1() { return delegate.getColumn("auth_seq_id_1", DelegatingStrColumn::new); } /** * Part of the identifier of the second of the two atom sites * that define the close contact. * * This data item is a pointer to _atom_site.auth_atom_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthAtomId2() { return delegate.getColumn("auth_atom_id_2", DelegatingStrColumn::new); } /** * Part of the identifier of the second of the two atom sites * that define the close contact. * This data item is a pointer to _atom_site.auth_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthAsymId2() { return delegate.getColumn("auth_asym_id_2", DelegatingStrColumn::new); } /** * Part of the identifier of the second of the two atom sites * that define the close contact. * * This data item is a pointer to _atom_site.auth_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthCompId2() { return delegate.getColumn("auth_comp_id_2", DelegatingStrColumn::new); } /** * Part of the identifier of the second of the two atom sites * that define the close contact. * * This data item is a pointer to _atom_site.auth_seq_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthSeqId2() { return delegate.getColumn("auth_seq_id_2", DelegatingStrColumn::new); } /** * Optional identifier of the first of the two atom sites that * define the close contact. * * This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getPDBInsCode1() { return delegate.getColumn("PDB_ins_code_1", DelegatingStrColumn::new); } /** * Optional identifier of the second of the two atom sites that * define the close contact. * * This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getPDBInsCode2() { return delegate.getColumn("PDB_ins_code_2", DelegatingStrColumn::new); } /** * An optional identifier of the first of the two atoms that * define the close contact. * * This data item is a pointer to _atom_site.label_alt_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getLabelAltId1() { return delegate.getColumn("label_alt_id_1", DelegatingStrColumn::new); } /** * An optional identifier of the second of the two atoms that * define the close contact. * * This data item is a pointer to _atom_site.label_alt_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getLabelAltId2() { return delegate.getColumn("label_alt_id_2", DelegatingStrColumn::new); } /** * The symmetry of the first of the two atoms define the close contact. * The Symmetry equivalent position is given in the 'xyz' representation. * @return StrColumn */ public StrColumn getSymmAsXyz1() { return delegate.getColumn("symm_as_xyz_1", DelegatingStrColumn::new); } /** * The symmetry of the second of the two atoms define the close contact. * The Symmetry equivalent position is given in the 'xyz' representation. * @return StrColumn */ public StrColumn getSymmAsXyz2() { return delegate.getColumn("symm_as_xyz_2", DelegatingStrColumn::new); } /** * The value of the close contact for the two atoms defined. * @return FloatColumn */ public FloatColumn getDist() { return delegate.getColumn("dist", DelegatingFloatColumn::new); } }PdbxValidateMainChainPlane.java000066400000000000000000000100521476632315300335000ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mmpackage org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_VALIDATE_MAIN_CHAIN_PLANE category list the * residues that contain unexpected deviations from planes * for main chain atoms as defined by the improper torsion * angle describing planarity: * * PLANARITY = C(i-1) - CA(i-1) - N(i) - O(i-1) ==> planar < 5 * as a pseudo torsion */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxValidateMainChainPlane extends DelegatingCategory { public PdbxValidateMainChainPlane(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "PDB_model_num": return getPDBModelNum(); case "auth_asym_id": return getAuthAsymId(); case "auth_comp_id": return getAuthCompId(); case "auth_seq_id": return getAuthSeqId(); case "PDB_ins_code": return getPDBInsCode(); case "label_alt_id": return getLabelAltId(); case "improper_torsion_angle": return getImproperTorsionAngle(); default: return new DelegatingColumn(column); } } /** * The value of _pdbx_validate_main_chain_plane.id must uniquely identify * each item in the PDBX_VALIDATE_MAIN_CHAIN_PLANE list. * * This is an integer serial number. * @return IntColumn */ public IntColumn getId() { return delegate.getColumn("id", DelegatingIntColumn::new); } /** * The model number for the residue in which the plane is calculated * * This data item is a pointer to _atom_site.pdbx_PDB_model_num in the * ATOM_SITE category. * @return IntColumn */ public IntColumn getPDBModelNum() { return delegate.getColumn("PDB_model_num", DelegatingIntColumn::new); } /** * Part of the identifier of the residue in which the plane is calculated * * This data item is a pointer to _atom_site.auth_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthAsymId() { return delegate.getColumn("auth_asym_id", DelegatingStrColumn::new); } /** * Part of the identifier of the residue in which the plane is calculated * * This data item is a pointer to _atom_site.auth_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthCompId() { return delegate.getColumn("auth_comp_id", DelegatingStrColumn::new); } /** * Part of the identifier of the residue in which the plane is calculated * * This data item is a pointer to _atom_site.auth_seq_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthSeqId() { return delegate.getColumn("auth_seq_id", DelegatingStrColumn::new); } /** * Optional identifier of the residue in which the plane is calculated * * This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getPDBInsCode() { return delegate.getColumn("PDB_ins_code", DelegatingStrColumn::new); } /** * Optional identifier of the residue in which the plane is calculated * * This data item is a pointer to _atom_site.label_alt_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getLabelAltId() { return delegate.getColumn("label_alt_id", DelegatingStrColumn::new); } /** * The value for the torsion angle C(i-1) - CA(i-1) - N(i) - O(i-1) * @return FloatColumn */ public FloatColumn getImproperTorsionAngle() { return delegate.getColumn("improper_torsion_angle", DelegatingFloatColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxValidatePeptideOmega.java000066400000000000000000000136451476632315300333260ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_VALIDATE_PEPTIDE_OMEGA category list the * residues that contain peptide bonds deviate * significantly from both cis and trans conformation. * cis bonds, if any, are listed on cispep records. * trans is defined as 180 +/- 30 and * cis is defined as 0 +/- 30 degrees. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxValidatePeptideOmega extends DelegatingCategory { public PdbxValidatePeptideOmega(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "PDB_model_num": return getPDBModelNum(); case "auth_asym_id_1": return getAuthAsymId1(); case "auth_asym_id_2": return getAuthAsymId2(); case "auth_comp_id_1": return getAuthCompId1(); case "auth_comp_id_2": return getAuthCompId2(); case "auth_seq_id_1": return getAuthSeqId1(); case "auth_seq_id_2": return getAuthSeqId2(); case "PDB_ins_code_1": return getPDBInsCode1(); case "PDB_ins_code_2": return getPDBInsCode2(); case "label_alt_id_1": return getLabelAltId1(); case "label_alt_id_2": return getLabelAltId2(); case "omega": return getOmega(); default: return new DelegatingColumn(column); } } /** * The value of _pdbx_validate_peptide_omega.id must * uniquely identify each item in the PDBX_VALIDATE_PEPTIDE_OMEGA list. * This is an integer serial number. * @return IntColumn */ public IntColumn getId() { return delegate.getColumn("id", DelegatingIntColumn::new); } /** * The model number for the given residue * * This data item is a pointer to _atom_site.pdbx_PDB_model_num in the * ATOM_SITE category. * @return IntColumn */ public IntColumn getPDBModelNum() { return delegate.getColumn("PDB_model_num", DelegatingIntColumn::new); } /** * Part of the identifier of the first residue in the bond * * This data item is a pointer to _atom_site.auth_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthAsymId1() { return delegate.getColumn("auth_asym_id_1", DelegatingStrColumn::new); } /** * Part of the identifier of the second residue in the bond * * This data item is a pointer to _atom_site.auth_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthAsymId2() { return delegate.getColumn("auth_asym_id_2", DelegatingStrColumn::new); } /** * Part of the identifier of the first residue in the bond * * This data item is a pointer to _atom_site.auth_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthCompId1() { return delegate.getColumn("auth_comp_id_1", DelegatingStrColumn::new); } /** * Part of the identifier of the second residue in the bond * * This data item is a pointer to _atom_site.auth_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthCompId2() { return delegate.getColumn("auth_comp_id_2", DelegatingStrColumn::new); } /** * Part of the identifier of the first residue in the bond * * This data item is a pointer to _atom_site.auth_seq_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthSeqId1() { return delegate.getColumn("auth_seq_id_1", DelegatingStrColumn::new); } /** * Part of the identifier of the second residue in the bond * * This data item is a pointer to _atom_site.auth_seq_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthSeqId2() { return delegate.getColumn("auth_seq_id_2", DelegatingStrColumn::new); } /** * Optional identifier of the first residue in the bond * * This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getPDBInsCode1() { return delegate.getColumn("PDB_ins_code_1", DelegatingStrColumn::new); } /** * Optional identifier of the second residue in the bond * * This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getPDBInsCode2() { return delegate.getColumn("PDB_ins_code_2", DelegatingStrColumn::new); } /** * Optional identifier of the first residue in the torsion angle * * This data item is a pointer to _atom_site.label_alt_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getLabelAltId1() { return delegate.getColumn("label_alt_id_1", DelegatingStrColumn::new); } /** * Optional identifier of the second residue in the torsion angle * This data item is a pointer to _atom_site.label_alt_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getLabelAltId2() { return delegate.getColumn("label_alt_id_2", DelegatingStrColumn::new); } /** * The value of the OMEGA angle for the peptide linkage between * the two defined residues * @return FloatColumn */ public FloatColumn getOmega() { return delegate.getColumn("omega", DelegatingFloatColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxValidatePlanes.java000066400000000000000000000100231476632315300321700ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_VALIDATE_PLANES category list the * residues that contain unexpected deviations from planes * centers. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxValidatePlanes extends DelegatingCategory { public PdbxValidatePlanes(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "PDB_model_num": return getPDBModelNum(); case "auth_asym_id": return getAuthAsymId(); case "auth_comp_id": return getAuthCompId(); case "auth_seq_id": return getAuthSeqId(); case "PDB_ins_code": return getPDBInsCode(); case "label_alt_id": return getLabelAltId(); case "rmsd": return getRmsd(); case "type": return getType(); default: return new DelegatingColumn(column); } } /** * The value of _pdbx_validate_planes.id must uniquely identify * each item in the PDBX_VALIDATE_PLANES list. * * This is an integer serial number. * @return IntColumn */ public IntColumn getId() { return delegate.getColumn("id", DelegatingIntColumn::new); } /** * The model number for the given angle * * This data item is a pointer to _atom_site.pdbx_PDB_model_num in the * ATOM_SITE category. * @return IntColumn */ public IntColumn getPDBModelNum() { return delegate.getColumn("PDB_model_num", DelegatingIntColumn::new); } /** * Part of the identifier of the residue in which the plane is calculated * * This data item is a pointer to _atom_site.auth_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthAsymId() { return delegate.getColumn("auth_asym_id", DelegatingStrColumn::new); } /** * Part of the identifier of the residue in which the plane is calculated * * This data item is a pointer to _atom_site.auth_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthCompId() { return delegate.getColumn("auth_comp_id", DelegatingStrColumn::new); } /** * Part of the identifier of the residue in which the plane is calculated * * This data item is a pointer to _atom_site.auth_seq_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthSeqId() { return delegate.getColumn("auth_seq_id", DelegatingStrColumn::new); } /** * Optional identifier of the residue in which the plane is calculated * * This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getPDBInsCode() { return delegate.getColumn("PDB_ins_code", DelegatingStrColumn::new); } /** * Optional identifier of the residue in which the plane is calculated * * This data item is a pointer to _atom_site.label_alt_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getLabelAltId() { return delegate.getColumn("label_alt_id", DelegatingStrColumn::new); } /** * The value of the overall deviation from ideal plane for the atoms * defining the plane. * @return FloatColumn */ public FloatColumn getRmsd() { return delegate.getColumn("rmsd", DelegatingFloatColumn::new); } /** * The type of plane - MAIN CHAIN or SIDE CHAIN atoms * @return StrColumn */ public StrColumn getType() { return delegate.getColumn("type", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxValidatePlanesAtom.java000066400000000000000000000076741476632315300330330ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_VALIDATE_PLANES_ATOM category list the * residues that contain unexpected deviations from planes * centers. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxValidatePlanesAtom extends DelegatingCategory { public PdbxValidatePlanesAtom(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "plane_id": return getPlaneId(); case "id": return getId(); case "PDB_model_num": return getPDBModelNum(); case "auth_asym_id": return getAuthAsymId(); case "auth_comp_id": return getAuthCompId(); case "auth_seq_id": return getAuthSeqId(); case "PDB_ins_code": return getPDBInsCode(); case "auth_atom_id": return getAuthAtomId(); case "atom_deviation": return getAtomDeviation(); default: return new DelegatingColumn(column); } } /** * A pointer to _pdbx_validate_planes.id * This is an integer serial number. * @return IntColumn */ public IntColumn getPlaneId() { return delegate.getColumn("plane_id", DelegatingIntColumn::new); } /** * The value of _pdbx_validate_planes_atom.id must uniquely identify * each item in the PDBX_VALIDATE_PLANES_ATOM list. * * This is an integer serial number. * @return IntColumn */ public IntColumn getId() { return delegate.getColumn("id", DelegatingIntColumn::new); } /** * The model number for an atom site defining the plane * * This data item is a pointer to _atom_site.pdbx_PDB_model_num in the * ATOM_SITE category. * @return IntColumn */ public IntColumn getPDBModelNum() { return delegate.getColumn("PDB_model_num", DelegatingIntColumn::new); } /** * Part of the identifier of an atom site that defines the plane * * This data item is a pointer to _atom_site.auth_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthAsymId() { return delegate.getColumn("auth_asym_id", DelegatingStrColumn::new); } /** * Part of the identifier of an atom site that defines the plane * * This data item is a pointer to _atom_site.auth_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthCompId() { return delegate.getColumn("auth_comp_id", DelegatingStrColumn::new); } /** * Part of the identifier of an atom site that defines the plane * * This data item is a pointer to _atom_site.auth_seq_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthSeqId() { return delegate.getColumn("auth_seq_id", DelegatingStrColumn::new); } /** * Optional identifier of an atom site that defines the plane * @return StrColumn */ public StrColumn getPDBInsCode() { return delegate.getColumn("PDB_ins_code", DelegatingStrColumn::new); } /** * Part of the identifier of an atom site that defines the plane * * This data item is a pointer to _atom_site.auth_atom_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthAtomId() { return delegate.getColumn("auth_atom_id", DelegatingStrColumn::new); } /** * The deviation from the plane per atom * @return FloatColumn */ public FloatColumn getAtomDeviation() { return delegate.getColumn("atom_deviation", DelegatingFloatColumn::new); } }PdbxValidatePolymerLinkage.java000066400000000000000000000155251476632315300336250ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mmpackage org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_VALIDATE_POLYMER_LINKAGE category list the * polymer linkages within the entry that are outside of typlical * covalent distances. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxValidatePolymerLinkage extends DelegatingCategory { public PdbxValidatePolymerLinkage(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "PDB_model_num": return getPDBModelNum(); case "auth_asym_id_1": return getAuthAsymId1(); case "auth_atom_id_1": return getAuthAtomId1(); case "auth_comp_id_1": return getAuthCompId1(); case "auth_seq_id_1": return getAuthSeqId1(); case "auth_atom_id_2": return getAuthAtomId2(); case "auth_asym_id_2": return getAuthAsymId2(); case "auth_comp_id_2": return getAuthCompId2(); case "auth_seq_id_2": return getAuthSeqId2(); case "PDB_ins_code_1": return getPDBInsCode1(); case "PDB_ins_code_2": return getPDBInsCode2(); case "label_alt_id_1": return getLabelAltId1(); case "label_alt_id_2": return getLabelAltId2(); case "dist": return getDist(); default: return new DelegatingColumn(column); } } /** * The value of _pdbx_validate_polymer_linkage.id must uniquely identify * each item in the PDBX_VALIDATE_POLYMER_LINKAGE list. * * This is an integer serial number. * @return IntColumn */ public IntColumn getId() { return delegate.getColumn("id", DelegatingIntColumn::new); } /** * The model number for the given linkage * @return IntColumn */ public IntColumn getPDBModelNum() { return delegate.getColumn("PDB_model_num", DelegatingIntColumn::new); } /** * Part of the identifier of the first of the two atom sites that * define the linkage. * * This data item is a pointer to _atom_site.auth_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthAsymId1() { return delegate.getColumn("auth_asym_id_1", DelegatingStrColumn::new); } /** * Part of the identifier of the first of the two atom sites that * define the linkage. * * This data item is a pointer to _atom_site.auth_atom_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthAtomId1() { return delegate.getColumn("auth_atom_id_1", DelegatingStrColumn::new); } /** * Part of the identifier of the first of the two atom sites that * define the linkage. * * This data item is a pointer to _atom_site.auth_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthCompId1() { return delegate.getColumn("auth_comp_id_1", DelegatingStrColumn::new); } /** * Part of the identifier of the first of the two atom sites that * define the linkage. * * This data item is a pointer to _atom_site.auth_seq_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthSeqId1() { return delegate.getColumn("auth_seq_id_1", DelegatingStrColumn::new); } /** * Part of the identifier of the second of the two atom sites * that define the linkage. * * This data item is a pointer to _atom_site.auth_atom_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthAtomId2() { return delegate.getColumn("auth_atom_id_2", DelegatingStrColumn::new); } /** * Part of the identifier of the second of the two atom sites * that define the linkage. * * This data item is a pointer to _atom_site.auth_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthAsymId2() { return delegate.getColumn("auth_asym_id_2", DelegatingStrColumn::new); } /** * Part of the identifier of the second of the two atom sites * that define the linkage. * * This data item is a pointer to _atom_site.auth_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthCompId2() { return delegate.getColumn("auth_comp_id_2", DelegatingStrColumn::new); } /** * Part of the identifier of the second of the two atom sites * that define the linkage. * * This data item is a pointer to _atom_site.auth_seq_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthSeqId2() { return delegate.getColumn("auth_seq_id_2", DelegatingStrColumn::new); } /** * Optional identifier of the first of the two atom sites that * define the linkage. * * This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getPDBInsCode1() { return delegate.getColumn("PDB_ins_code_1", DelegatingStrColumn::new); } /** * Optional identifier of the second of the two atom sites that * define the linkage. * * This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getPDBInsCode2() { return delegate.getColumn("PDB_ins_code_2", DelegatingStrColumn::new); } /** * An optional identifier of the first of the two atoms that * define the linkage. * * This data item is a pointer to _atom_site.label_alt_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getLabelAltId1() { return delegate.getColumn("label_alt_id_1", DelegatingStrColumn::new); } /** * An optional identifier of the second of the two atoms that * define the linkage. * * This data item is a pointer to _atom_site.label_alt_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getLabelAltId2() { return delegate.getColumn("label_alt_id_2", DelegatingStrColumn::new); } /** * The value of the polymer linkage for the two atoms defined. * @return FloatColumn */ public FloatColumn getDist() { return delegate.getColumn("dist", DelegatingFloatColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxValidateRmsdAngle.java000066400000000000000000000255361476632315300326410ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_VALIDATE_RMSD_ANGLE category list * the covalent bond angles found in an entry that have * values which deviate from expected values by more * than 6*rmsd for the particular entry from the expected standard * value */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxValidateRmsdAngle extends DelegatingCategory { public PdbxValidateRmsdAngle(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "PDB_model_num": return getPDBModelNum(); case "auth_asym_id_1": return getAuthAsymId1(); case "auth_atom_id_1": return getAuthAtomId1(); case "auth_comp_id_1": return getAuthCompId1(); case "auth_seq_id_1": return getAuthSeqId1(); case "auth_atom_id_2": return getAuthAtomId2(); case "auth_asym_id_2": return getAuthAsymId2(); case "auth_comp_id_2": return getAuthCompId2(); case "auth_seq_id_2": return getAuthSeqId2(); case "auth_atom_id_3": return getAuthAtomId3(); case "auth_asym_id_3": return getAuthAsymId3(); case "auth_comp_id_3": return getAuthCompId3(); case "auth_seq_id_3": return getAuthSeqId3(); case "PDB_ins_code_1": return getPDBInsCode1(); case "PDB_ins_code_2": return getPDBInsCode2(); case "PDB_ins_code_3": return getPDBInsCode3(); case "label_alt_id_1": return getLabelAltId1(); case "label_alt_id_2": return getLabelAltId2(); case "label_alt_id_3": return getLabelAltId3(); case "angle_deviation": return getAngleDeviation(); case "angle_value": return getAngleValue(); case "angle_target_value": return getAngleTargetValue(); case "angle_standard_deviation": return getAngleStandardDeviation(); case "linker_flag": return getLinkerFlag(); default: return new DelegatingColumn(column); } } /** * The value of _pdbx_validate_rmsd_angle.id must uniquely identify * each item in the PDBX_VALIDATE_RMSD_ANGLE list. * This is an integer serial number. * @return IntColumn */ public IntColumn getId() { return delegate.getColumn("id", DelegatingIntColumn::new); } /** * The model number for the given angle * @return IntColumn */ public IntColumn getPDBModelNum() { return delegate.getColumn("PDB_model_num", DelegatingIntColumn::new); } /** * Part of the identifier of the first of the three atom sites that * define the angle. * * This data item is a pointer to _atom_site.auth_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthAsymId1() { return delegate.getColumn("auth_asym_id_1", DelegatingStrColumn::new); } /** * Part of the identifier of the first of the three atom sites that * define the angle. * * This data item is a pointer to _atom_site.auth_atom_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthAtomId1() { return delegate.getColumn("auth_atom_id_1", DelegatingStrColumn::new); } /** * Part of the identifier of the first of the three atom sites that * define the angle. * * This data item is a pointer to _atom_site.auth_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthCompId1() { return delegate.getColumn("auth_comp_id_1", DelegatingStrColumn::new); } /** * Part of the identifier of the first of the three atom sites that * define the angle. * * This data item is a pointer to _atom_site.auth_seq_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthSeqId1() { return delegate.getColumn("auth_seq_id_1", DelegatingStrColumn::new); } /** * Part of the identifier of the second of the three atom sites * that define the angle. * * This data item is a pointer to _atom_site.auth_atom_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthAtomId2() { return delegate.getColumn("auth_atom_id_2", DelegatingStrColumn::new); } /** * identifier of the second of the three atom sites * that define the angle. * This data item is a pointer to _atom_site.auth_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthAsymId2() { return delegate.getColumn("auth_asym_id_2", DelegatingStrColumn::new); } /** * Part of the identifier of the second of the three atom sites * that define the angle. * * This data item is a pointer to _atom_site.auth_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthCompId2() { return delegate.getColumn("auth_comp_id_2", DelegatingStrColumn::new); } /** * Part of the identifier of the second of the three atom sites * that define the angle. * * This data item is a pointer to _atom_site.auth_seq_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthSeqId2() { return delegate.getColumn("auth_seq_id_2", DelegatingStrColumn::new); } /** * Part of the identifier of the third of the three atom sites that * define the angle. * * This data item is a pointer to _atom_site.auth_atom_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthAtomId3() { return delegate.getColumn("auth_atom_id_3", DelegatingStrColumn::new); } /** * Part of the identifier of the third of the three atom sites that * define the angle. * * This data item is a pointer to _atom_site.auth_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthAsymId3() { return delegate.getColumn("auth_asym_id_3", DelegatingStrColumn::new); } /** * Part of the identifier of the third of the three atom sites that * define the angle. * * This data item is a pointer to _atom_site.auth_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthCompId3() { return delegate.getColumn("auth_comp_id_3", DelegatingStrColumn::new); } /** * Part of the identifier of the third of the three atom sites that * define the angle. * * This data item is a pointer to _atom_site.auth_seq_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthSeqId3() { return delegate.getColumn("auth_seq_id_3", DelegatingStrColumn::new); } /** * Optional identifier of the first of the three atom sites that * define the angle. * * This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getPDBInsCode1() { return delegate.getColumn("PDB_ins_code_1", DelegatingStrColumn::new); } /** * Optional identifier of the second of the three atom sites that * define the angle. * * This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getPDBInsCode2() { return delegate.getColumn("PDB_ins_code_2", DelegatingStrColumn::new); } /** * Optional identifier of the third of the three atom sites that * define the angle. * * This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getPDBInsCode3() { return delegate.getColumn("PDB_ins_code_3", DelegatingStrColumn::new); } /** * An optional identifier of the first of the three atoms that * define the covalent angle. * * This data item is a pointer to _atom_site.label_alt.id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getLabelAltId1() { return delegate.getColumn("label_alt_id_1", DelegatingStrColumn::new); } /** * An optional identifier of the second of the three atoms that * define the covalent angle. * * This data item is a pointer to _atom_site.label_alt_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getLabelAltId2() { return delegate.getColumn("label_alt_id_2", DelegatingStrColumn::new); } /** * An optional identifier of the third of the three atoms that * define the covalent angle. * * This data item is a pointer to _atom_site.label_alt_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getLabelAltId3() { return delegate.getColumn("label_alt_id_3", DelegatingStrColumn::new); } /** * Value of the deviation (in degrees) from 6*REBI for the angle bounded * by the three sites from the expected dictionary value. * @return FloatColumn */ public FloatColumn getAngleDeviation() { return delegate.getColumn("angle_deviation", DelegatingFloatColumn::new); } /** * The value of the bond angle * @return FloatColumn */ public FloatColumn getAngleValue() { return delegate.getColumn("angle_value", DelegatingFloatColumn::new); } /** * The target value of the bond angle * @return FloatColumn */ public FloatColumn getAngleTargetValue() { return delegate.getColumn("angle_target_value", DelegatingFloatColumn::new); } /** * The uncertainty in the target value of the bond angle expressed as a standard deviation. * @return FloatColumn */ public FloatColumn getAngleStandardDeviation() { return delegate.getColumn("angle_standard_deviation", DelegatingFloatColumn::new); } /** * A flag to indicate if the angle is between two residues * @return StrColumn */ public StrColumn getLinkerFlag() { return delegate.getColumn("linker_flag", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxValidateRmsdBond.java000066400000000000000000000202621476632315300324640ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_VALIDATE_RMSD_BOND category list the * covalent bonds that have values which deviate from expected * values by more than 6*rmsd. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxValidateRmsdBond extends DelegatingCategory { public PdbxValidateRmsdBond(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "PDB_model_num": return getPDBModelNum(); case "auth_asym_id_1": return getAuthAsymId1(); case "auth_atom_id_1": return getAuthAtomId1(); case "auth_comp_id_1": return getAuthCompId1(); case "auth_seq_id_1": return getAuthSeqId1(); case "auth_atom_id_2": return getAuthAtomId2(); case "auth_asym_id_2": return getAuthAsymId2(); case "auth_comp_id_2": return getAuthCompId2(); case "auth_seq_id_2": return getAuthSeqId2(); case "PDB_ins_code_1": return getPDBInsCode1(); case "PDB_ins_code_2": return getPDBInsCode2(); case "label_alt_id_1": return getLabelAltId1(); case "label_alt_id_2": return getLabelAltId2(); case "bond_deviation": return getBondDeviation(); case "bond_value": return getBondValue(); case "bond_target_value": return getBondTargetValue(); case "bond_standard_deviation": return getBondStandardDeviation(); case "linker_flag": return getLinkerFlag(); default: return new DelegatingColumn(column); } } /** * The value of _pdbx_validate_rmsd_bond.id must uniquely identify * each item in the PDBX_VALIDATE_RMSD_BOND list. * This is an integer serial number. * @return IntColumn */ public IntColumn getId() { return delegate.getColumn("id", DelegatingIntColumn::new); } /** * The model number for the given bond * @return IntColumn */ public IntColumn getPDBModelNum() { return delegate.getColumn("PDB_model_num", DelegatingIntColumn::new); } /** * Part of the identifier of the first of the two atom sites that * define the covalent bond. * * This data item is a pointer to _atom_site.auth_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthAsymId1() { return delegate.getColumn("auth_asym_id_1", DelegatingStrColumn::new); } /** * Part of the identifier of the first of the two atom sites that * define the covalent bond. * * This data item is a pointer to _atom_site.auth_atom_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthAtomId1() { return delegate.getColumn("auth_atom_id_1", DelegatingStrColumn::new); } /** * Part of the identifier of the first of the two atom sites that * define the covalent bond. * * This data item is a pointer to _atom_site.auth_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthCompId1() { return delegate.getColumn("auth_comp_id_1", DelegatingStrColumn::new); } /** * Part of the identifier of the first of the two atom sites that * define the covalent bond. * * This data item is a pointer to _atom_site.auth_seq_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthSeqId1() { return delegate.getColumn("auth_seq_id_1", DelegatingStrColumn::new); } /** * Part of the identifier of the second of the two atom sites * that define the covalent bond. * * This data item is a pointer to _atom_site.auth_atom_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthAtomId2() { return delegate.getColumn("auth_atom_id_2", DelegatingStrColumn::new); } /** * Part of the identifier of the second of the two atom sites * that define the covalent bond. * * This data item is a pointer to _atom_site.auth_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthAsymId2() { return delegate.getColumn("auth_asym_id_2", DelegatingStrColumn::new); } /** * Part of the identifier of the second of the two atom sites * that define the covalent bond. * * This data item is a pointer to _atom_site.auth_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthCompId2() { return delegate.getColumn("auth_comp_id_2", DelegatingStrColumn::new); } /** * Part of the identifier of the second of the two atom sites * that define the covalent bond. * * This data item is a pointer to _atom_site.auth_seq_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthSeqId2() { return delegate.getColumn("auth_seq_id_2", DelegatingStrColumn::new); } /** * Optional identifier of the first of the two atom sites that * define the covalent bond. * * This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getPDBInsCode1() { return delegate.getColumn("PDB_ins_code_1", DelegatingStrColumn::new); } /** * Optional identifier of the second of the two atom sites that * define the covalent bond. * * This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getPDBInsCode2() { return delegate.getColumn("PDB_ins_code_2", DelegatingStrColumn::new); } /** * An optional identifier of the first of the two atoms that * define the covalent bond. * * This data item is a pointer to _atom_site.label_alt_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getLabelAltId1() { return delegate.getColumn("label_alt_id_1", DelegatingStrColumn::new); } /** * An optional identifier of the second of the two atoms that * define the covalent bond. * * This data item is a pointer to _atom_site.label_alt_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getLabelAltId2() { return delegate.getColumn("label_alt_id_2", DelegatingStrColumn::new); } /** * The value of the deviation from ideal for the defined covalent * bond for the two atoms defined. * @return FloatColumn */ public FloatColumn getBondDeviation() { return delegate.getColumn("bond_deviation", DelegatingFloatColumn::new); } /** * The value of the bond length * @return FloatColumn */ public FloatColumn getBondValue() { return delegate.getColumn("bond_value", DelegatingFloatColumn::new); } /** * The target value of the bond length * @return FloatColumn */ public FloatColumn getBondTargetValue() { return delegate.getColumn("bond_target_value", DelegatingFloatColumn::new); } /** * The uncertaintiy in target value of the bond length expressed as a standard deviation. * @return FloatColumn */ public FloatColumn getBondStandardDeviation() { return delegate.getColumn("bond_standard_deviation", DelegatingFloatColumn::new); } /** * A flag to indicate if the bond is between two residues * @return StrColumn */ public StrColumn getLinkerFlag() { return delegate.getColumn("linker_flag", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxValidateSymmContact.java000066400000000000000000000174741476632315300332300ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_VALIDATE_SYMM_CONTACT category list the * atoms within the entry that are in close contact with regard * the distances expected from either covalent bonding or closest * approach by van der Waals contacts. Contacts with * for symmetry related contacts are considered. * For those contacts not involving hydrogen a limit of * 2.2 angstroms is used. For contacts involving a hydrogen atom * a cutoff of 1.6 angstrom is used. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxValidateSymmContact extends DelegatingCategory { public PdbxValidateSymmContact(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "PDB_model_num": return getPDBModelNum(); case "auth_asym_id_1": return getAuthAsymId1(); case "auth_atom_id_1": return getAuthAtomId1(); case "auth_comp_id_1": return getAuthCompId1(); case "auth_seq_id_1": return getAuthSeqId1(); case "auth_atom_id_2": return getAuthAtomId2(); case "auth_asym_id_2": return getAuthAsymId2(); case "auth_comp_id_2": return getAuthCompId2(); case "auth_seq_id_2": return getAuthSeqId2(); case "PDB_ins_code_1": return getPDBInsCode1(); case "PDB_ins_code_2": return getPDBInsCode2(); case "label_alt_id_1": return getLabelAltId1(); case "label_alt_id_2": return getLabelAltId2(); case "site_symmetry_1": return getSiteSymmetry1(); case "site_symmetry_2": return getSiteSymmetry2(); case "dist": return getDist(); default: return new DelegatingColumn(column); } } /** * The value of _pdbx_validate_symm_contact.id must uniquely identify * each item in the PDBX_VALIDATE_SYMM_CONTACT list. * This is an integer serial number. * @return IntColumn */ public IntColumn getId() { return delegate.getColumn("id", DelegatingIntColumn::new); } /** * The model number for the given angle * @return IntColumn */ public IntColumn getPDBModelNum() { return delegate.getColumn("PDB_model_num", DelegatingIntColumn::new); } /** * Part of the identifier of the first of the two atom sites that * define the close contact. * * This data item is a pointer to _atom_site.auth_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthAsymId1() { return delegate.getColumn("auth_asym_id_1", DelegatingStrColumn::new); } /** * Part of the identifier of the first of the two atom sites that * define the close contact. * * This data item is a pointer to _atom_site.auth_atom_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthAtomId1() { return delegate.getColumn("auth_atom_id_1", DelegatingStrColumn::new); } /** * Part of the identifier of the first of the two atom sites that * define the close contact. * * This data item is a pointer to _atom_site.auth_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthCompId1() { return delegate.getColumn("auth_comp_id_1", DelegatingStrColumn::new); } /** * Part of the identifier of the first of the two atom sites that * define the close contact. * * This data item is a pointer to _atom_site.auth_seq_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthSeqId1() { return delegate.getColumn("auth_seq_id_1", DelegatingStrColumn::new); } /** * Part of the identifier of the second of the two atom sites * that define the close contact. * * This data item is a pointer to _atom_site.auth_atom_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthAtomId2() { return delegate.getColumn("auth_atom_id_2", DelegatingStrColumn::new); } /** * Part of the identifier of the second of the two atom sites * that define the close contact. * * This data item is a pointer to _atom_site.auth_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthAsymId2() { return delegate.getColumn("auth_asym_id_2", DelegatingStrColumn::new); } /** * Part of the identifier of the second of the two atom sites * that define the close contact. * * This data item is a pointer to _atom_site.auth_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthCompId2() { return delegate.getColumn("auth_comp_id_2", DelegatingStrColumn::new); } /** * Part of the identifier of the second of the two atom sites * that define the close contact. * * This data item is a pointer to _atom_site.auth_seq_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthSeqId2() { return delegate.getColumn("auth_seq_id_2", DelegatingStrColumn::new); } /** * Optional identifier of the first of the two atom sites that * define the close contact. * @return StrColumn */ public StrColumn getPDBInsCode1() { return delegate.getColumn("PDB_ins_code_1", DelegatingStrColumn::new); } /** * Optional identifier of the second of the two atom sites that * define the close contact. * @return StrColumn */ public StrColumn getPDBInsCode2() { return delegate.getColumn("PDB_ins_code_2", DelegatingStrColumn::new); } /** * An optional identifier of the first of the two atoms that * define the close contact. * * This data item is a pointer to _atom_site.label_alt.id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getLabelAltId1() { return delegate.getColumn("label_alt_id_1", DelegatingStrColumn::new); } /** * An optional identifier of the second of the two atoms that * define the close contact. * * This data item is a pointer to _atom_site.label_alt_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getLabelAltId2() { return delegate.getColumn("label_alt_id_2", DelegatingStrColumn::new); } /** * The symmetry of the first of the two atoms define the close contact. * Symmetry defined in ORTEP style of 555 equal to unit cell with translations * +-1 from 555 as 000 * @return StrColumn */ public StrColumn getSiteSymmetry1() { return delegate.getColumn("site_symmetry_1", DelegatingStrColumn::new); } /** * The symmetry of the second of the two atoms define the close contact. * Symmetry defined in ORTEP style of 555 equal to unit cell with translations * +-1 from 555 as 000 * @return StrColumn */ public StrColumn getSiteSymmetry2() { return delegate.getColumn("site_symmetry_2", DelegatingStrColumn::new); } /** * The value of the close contact for the two atoms defined. * @return FloatColumn */ public FloatColumn getDist() { return delegate.getColumn("dist", DelegatingFloatColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxValidateTorsion.java000066400000000000000000000100101476632315300323770ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_VALIDATE_TORSION category list the * residues with torsion angles outside the expected ramachandran regions */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxValidateTorsion extends DelegatingCategory { public PdbxValidateTorsion(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "PDB_model_num": return getPDBModelNum(); case "auth_asym_id": return getAuthAsymId(); case "auth_comp_id": return getAuthCompId(); case "auth_seq_id": return getAuthSeqId(); case "PDB_ins_code": return getPDBInsCode(); case "label_alt_id": return getLabelAltId(); case "phi": return getPhi(); case "psi": return getPsi(); default: return new DelegatingColumn(column); } } /** * The value of _pdbx_validate_torsion.id must * uniquely identify each item in the PDBX_VALIDATE_TORSION list. * This is an integer serial number. * @return IntColumn */ public IntColumn getId() { return delegate.getColumn("id", DelegatingIntColumn::new); } /** * The model number for the given residue * * This data item is a pointer to _atom_site.pdbx_PDB_model_num in the * ATOM_SITE category. * @return IntColumn */ public IntColumn getPDBModelNum() { return delegate.getColumn("PDB_model_num", DelegatingIntColumn::new); } /** * Part of the identifier of the residue * * This data item is a pointer to _atom_site.auth_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthAsymId() { return delegate.getColumn("auth_asym_id", DelegatingStrColumn::new); } /** * Part of the identifier of the residue * * This data item is a pointer to _atom_site.auth_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthCompId() { return delegate.getColumn("auth_comp_id", DelegatingStrColumn::new); } /** * Part of the identifier of the residue * * This data item is a pointer to _atom_site.auth_seq_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthSeqId() { return delegate.getColumn("auth_seq_id", DelegatingStrColumn::new); } /** * Optional identifier of the residue * * This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getPDBInsCode() { return delegate.getColumn("PDB_ins_code", DelegatingStrColumn::new); } /** * Optional identifier of the residue * * This data item is a pointer to _atom_site.label_alt_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getLabelAltId() { return delegate.getColumn("label_alt_id", DelegatingStrColumn::new); } /** * The Phi value that for the residue that lies outside normal limits * (in combination with the Psi value) with regards to the rammachandran plot * @return FloatColumn */ public FloatColumn getPhi() { return delegate.getColumn("phi", DelegatingFloatColumn::new); } /** * The Psi value that for the residue that lies outside normal limits * (in combination with the Phi value) with regards to the rammachandran plot * @return FloatColumn */ public FloatColumn getPsi() { return delegate.getColumn("psi", DelegatingFloatColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxVersion.java000066400000000000000000000047221476632315300307320ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_VERSION category record details about the * version of this entry. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxVersion extends DelegatingCategory { public PdbxVersion(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "entry_id": return getEntryId(); case "revision_date": return getRevisionDate(); case "major_version": return getMajorVersion(); case "minor_version": return getMinorVersion(); case "details": return getDetails(); case "revision_type": return getRevisionType(); default: return new DelegatingColumn(column); } } /** * This data item is a pointer to _entry.id in the ENTRY category. * @return StrColumn */ public StrColumn getEntryId() { return delegate.getColumn("entry_id", DelegatingStrColumn::new); } /** * A date for the current version or revision. The date format is * yyyy-mm-dd. * @return StrColumn */ public StrColumn getRevisionDate() { return delegate.getColumn("revision_date", DelegatingStrColumn::new); } /** * Major version number for this datablock. * @return IntColumn */ public IntColumn getMajorVersion() { return delegate.getColumn("major_version", DelegatingIntColumn::new); } /** * Minor version identifier for this datablock: * * The minor version is incremented for each datablock revision. * @return StrColumn */ public StrColumn getMinorVersion() { return delegate.getColumn("minor_version", DelegatingStrColumn::new); } /** * A text description of any special details of the current version. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } /** * The content type that associated with the revision. * @return StrColumn */ public StrColumn getRevisionType() { return delegate.getColumn("revision_type", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxViewCategory.java000066400000000000000000000031751476632315300317160ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_VIEW_CATEGORY specify the categories * belonging to a category view group. An alias name for the * mmCIF category may also be specified for the each category * in the view. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxViewCategory extends DelegatingCategory { public PdbxViewCategory(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "view_group_id": return getViewGroupId(); case "category_id": return getCategoryId(); case "category_view_name": return getCategoryViewName(); default: return new DelegatingColumn(column); } } /** * A pointer to the view_group_id in the PDBX_VIEW_CATEGORY_GROUP category. * @return StrColumn */ public StrColumn getViewGroupId() { return delegate.getColumn("view_group_id", DelegatingStrColumn::new); } /** * The mmCIF category identifier. * @return StrColumn */ public StrColumn getCategoryId() { return delegate.getColumn("category_id", DelegatingStrColumn::new); } /** * An alias name for the mmCIF category in this view. * @return StrColumn */ public StrColumn getCategoryViewName() { return delegate.getColumn("category_view_name", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxViewCategoryGroup.java000066400000000000000000000025121476632315300327250ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_VIEW_CATEGORY_GROUP identify collections * of related mmCIF categories. Views provide a vehicle for * presenting different logical arrangements of dictionary contents. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxViewCategoryGroup extends DelegatingCategory { public PdbxViewCategoryGroup(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "view_group_id": return getViewGroupId(); case "description": return getDescription(); default: return new DelegatingColumn(column); } } /** * The identifier for a collection of related mmCIF categories. * @return StrColumn */ public StrColumn getViewGroupId() { return delegate.getColumn("view_group_id", DelegatingStrColumn::new); } /** * A description for this collection of categories. * @return StrColumn */ public StrColumn getDescription() { return delegate.getColumn("description", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxViewItem.java000066400000000000000000000046201476632315300310330ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_VIEW_ITEM specify the mmCIF data items * belonging to a view category. An alias name for the * mmCIF item may be specified for the each item in the view * category. The role of the item in the view category * can be designated as mandatory, optional, or hidden. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxViewItem extends DelegatingCategory { public PdbxViewItem(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "item_name": return getItemName(); case "category_id": return getCategoryId(); case "item_view_name": return getItemViewName(); case "item_view_mandatory_code": return getItemViewMandatoryCode(); case "item_view_allow_alternate_value": return getItemViewAllowAlternateValue(); default: return new DelegatingColumn(column); } } /** * The mmCIF item name. * @return StrColumn */ public StrColumn getItemName() { return delegate.getColumn("item_name", DelegatingStrColumn::new); } /** * A pointer to the category_id in the PDBX_VIEW_CATEGORY category. * @return StrColumn */ public StrColumn getCategoryId() { return delegate.getColumn("category_id", DelegatingStrColumn::new); } /** * An alias name for the mmCIF item in this view. * @return StrColumn */ public StrColumn getItemViewName() { return delegate.getColumn("item_view_name", DelegatingStrColumn::new); } /** * A code to indicate the role of the data item in the view. * @return StrColumn */ public StrColumn getItemViewMandatoryCode() { return delegate.getColumn("item_view_mandatory_code", DelegatingStrColumn::new); } /** * A code to indicate if the view should permit alternatives * to enumerated item values. * @return StrColumn */ public StrColumn getItemViewAllowAlternateValue() { return delegate.getColumn("item_view_allow_alternate_value", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxVirtualAngle.java000066400000000000000000000436161476632315300317070ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_VIRTUAL_ANGLE category record details about the * molecular virtual angles, as calculated from the contents * of the ATOM, CELL, and SYMMETRY data. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxVirtualAngle extends DelegatingCategory { public PdbxVirtualAngle(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "model_id": return getModelId(); case "atom_site_id_1": return getAtomSiteId1(); case "atom_site_label_alt_id_1": return getAtomSiteLabelAltId1(); case "atom_site_label_atom_id_1": return getAtomSiteLabelAtomId1(); case "atom_site_label_comp_id_1": return getAtomSiteLabelCompId1(); case "atom_site_label_seq_id_1": return getAtomSiteLabelSeqId1(); case "atom_site_label_asym_id_1": return getAtomSiteLabelAsymId1(); case "atom_site_id_2": return getAtomSiteId2(); case "atom_site_label_alt_id_2": return getAtomSiteLabelAltId2(); case "atom_site_label_atom_id_2": return getAtomSiteLabelAtomId2(); case "atom_site_label_comp_id_2": return getAtomSiteLabelCompId2(); case "atom_site_label_seq_id_2": return getAtomSiteLabelSeqId2(); case "atom_site_label_asym_id_2": return getAtomSiteLabelAsymId2(); case "atom_site_id_3": return getAtomSiteId3(); case "atom_site_label_alt_id_3": return getAtomSiteLabelAltId3(); case "atom_site_label_atom_id_3": return getAtomSiteLabelAtomId3(); case "atom_site_label_comp_id_3": return getAtomSiteLabelCompId3(); case "atom_site_label_seq_id_3": return getAtomSiteLabelSeqId3(); case "atom_site_label_asym_id_3": return getAtomSiteLabelAsymId3(); case "atom_site_auth_asym_id_1": return getAtomSiteAuthAsymId1(); case "atom_site_auth_atom_id_1": return getAtomSiteAuthAtomId1(); case "atom_site_auth_comp_id_1": return getAtomSiteAuthCompId1(); case "atom_site_auth_seq_id_1": return getAtomSiteAuthSeqId1(); case "atom_site_auth_atom_id_2": return getAtomSiteAuthAtomId2(); case "atom_site_auth_asym_id_2": return getAtomSiteAuthAsymId2(); case "atom_site_auth_comp_id_2": return getAtomSiteAuthCompId2(); case "atom_site_auth_seq_id_2": return getAtomSiteAuthSeqId2(); case "atom_site_auth_atom_id_3": return getAtomSiteAuthAtomId3(); case "atom_site_auth_asym_id_3": return getAtomSiteAuthAsymId3(); case "atom_site_auth_comp_id_3": return getAtomSiteAuthCompId3(); case "atom_site_auth_seq_id_3": return getAtomSiteAuthSeqId3(); case "site_symmetry_1": return getSiteSymmetry1(); case "site_symmetry_2": return getSiteSymmetry2(); case "site_symmetry_3": return getSiteSymmetry3(); case "value": return getValue(); case "value_esd": return getValueEsd(); default: return new DelegatingColumn(column); } } /** * The model number for the given angle * @return IntColumn */ public IntColumn getModelId() { return delegate.getColumn("model_id", DelegatingIntColumn::new); } /** * The identifier of the first of the three atom sites that define * the angle specified by _pdbx_virtual_angle.value. * * This data item is a pointer to _atom_site.id in the ATOM_SITE * category. * @return StrColumn */ public StrColumn getAtomSiteId1() { return delegate.getColumn("atom_site_id_1", DelegatingStrColumn::new); } /** * An optional identifier of the first of the three atom sites that * define the angle specified by _pdbx_virtual_angle.value. * * This data item is a pointer to _atom_site.label_alt_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteLabelAltId1() { return delegate.getColumn("atom_site_label_alt_id_1", DelegatingStrColumn::new); } /** * An optional identifier of the first of the three atom sites that * define the angle specified by _pdbx_virtual_angle.value. * * This data item is a pointer to _atom_site.label_atom_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteLabelAtomId1() { return delegate.getColumn("atom_site_label_atom_id_1", DelegatingStrColumn::new); } /** * An optional identifier of the first of the three atom sites that * define the angle specified by _pdbx_virtual_angle.value. * * This data item is a pointer to _atom_site.label_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteLabelCompId1() { return delegate.getColumn("atom_site_label_comp_id_1", DelegatingStrColumn::new); } /** * An optional identifier of the first of the three atom sites that * define the angle specified by _pdbx_virtual_angle.value. * * This data item is a pointer to _atom_site.label_seq_id in the * ATOM_SITE category. * @return IntColumn */ public IntColumn getAtomSiteLabelSeqId1() { return delegate.getColumn("atom_site_label_seq_id_1", DelegatingIntColumn::new); } /** * An optional identifier of the first of the three atom sites that * define the angle specified by _pdbx_virtual_angle.value. * * This data item is a pointer to _atom_site.label_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteLabelAsymId1() { return delegate.getColumn("atom_site_label_asym_id_1", DelegatingStrColumn::new); } /** * The identifier of the second of the three atom sites that define * the angle specified by _pdbx_virtual_angle.value. The second atom is * taken to be the apex of the angle. * * This data item is a pointer to _atom_site.id in the ATOM_SITE * category. * @return StrColumn */ public StrColumn getAtomSiteId2() { return delegate.getColumn("atom_site_id_2", DelegatingStrColumn::new); } /** * An optional identifier of the second of the three atom sites * that define the angle specified by _pdbx_virtual_angle.value. * * This data item is a pointer to _atom_site.label_alt_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteLabelAltId2() { return delegate.getColumn("atom_site_label_alt_id_2", DelegatingStrColumn::new); } /** * An optional identifier of the second of the three atom sites * that define the angle specified by _pdbx_virtual_angle.value. * * This data item is a pointer to _atom_site.label_atom_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteLabelAtomId2() { return delegate.getColumn("atom_site_label_atom_id_2", DelegatingStrColumn::new); } /** * An optional identifier of the second of the three atom sites * that define the angle specified by _pdbx_virtual_angle.value. * * This data item is a pointer to _atom_site.label_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteLabelCompId2() { return delegate.getColumn("atom_site_label_comp_id_2", DelegatingStrColumn::new); } /** * An optional identifier of the second of the three atom sites * that define the angle specified by _pdbx_virtual_angle.value. * * This data item is a pointer to _atom_site.label_seq_id in the * ATOM_SITE category. * @return IntColumn */ public IntColumn getAtomSiteLabelSeqId2() { return delegate.getColumn("atom_site_label_seq_id_2", DelegatingIntColumn::new); } /** * An optional identifier of the second of the three atom sites * that define the angle specified by _pdbx_virtual_angle.value. * * This data item is a pointer to _atom_site.label_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteLabelAsymId2() { return delegate.getColumn("atom_site_label_asym_id_2", DelegatingStrColumn::new); } /** * The identifier of the third of the three atom sites that define * the angle specified by _pdbx_virtual_angle.value. * * This data item is a pointer to _atom_site.id in the ATOM_SITE * category. * @return StrColumn */ public StrColumn getAtomSiteId3() { return delegate.getColumn("atom_site_id_3", DelegatingStrColumn::new); } /** * An optional identifier of the third of the three atom sites that * define the angle specified by _pdbx_virtual_angle.value. * * This data item is a pointer to _atom_site.label_alt_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteLabelAltId3() { return delegate.getColumn("atom_site_label_alt_id_3", DelegatingStrColumn::new); } /** * An optional identifier of the third of the three atom sites that * define the angle specified by _pdbx_virtual_angle.value. * * This data item is a pointer to _atom_site.label_atom_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteLabelAtomId3() { return delegate.getColumn("atom_site_label_atom_id_3", DelegatingStrColumn::new); } /** * An optional identifier of the third of the three atom sites that * define the angle specified by _pdbx_virtual_angle.value. * * This data item is a pointer to _atom_site.label_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteLabelCompId3() { return delegate.getColumn("atom_site_label_comp_id_3", DelegatingStrColumn::new); } /** * An optional identifier of the third of the three atom sites that * define the angle specified by _pdbx_virtual_angle.value. * * This data item is a pointer to _atom_site.label_seq_id in the * ATOM_SITE category. * @return IntColumn */ public IntColumn getAtomSiteLabelSeqId3() { return delegate.getColumn("atom_site_label_seq_id_3", DelegatingIntColumn::new); } /** * An optional identifier of the third of the three atom sites that * define the angle specified by _pdbx_virtual_angle.value. * * This data item is a pointer to _atom_site.label_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteLabelAsymId3() { return delegate.getColumn("atom_site_label_asym_id_3", DelegatingStrColumn::new); } /** * An optional identifier of the first of the three atom sites that * define the angle specified by _pdbx_virtual_angle.value. * * This data item is a pointer to _atom_site.auth_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteAuthAsymId1() { return delegate.getColumn("atom_site_auth_asym_id_1", DelegatingStrColumn::new); } /** * An optional identifier of the first of the three atom sites that * define the angle specified by _pdbx_virtual_angle.value. * * This data item is a pointer to _atom_site.auth_atom_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteAuthAtomId1() { return delegate.getColumn("atom_site_auth_atom_id_1", DelegatingStrColumn::new); } /** * An optional identifier of the first of the three atom sites that * define the angle specified by _pdbx_virtual_angle.value. * * This data item is a pointer to _atom_site.auth_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteAuthCompId1() { return delegate.getColumn("atom_site_auth_comp_id_1", DelegatingStrColumn::new); } /** * An optional identifier of the first of the three atom sites that * define the angle specified by _pdbx_virtual_angle.value. * * This data item is a pointer to _atom_site.auth_seq_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteAuthSeqId1() { return delegate.getColumn("atom_site_auth_seq_id_1", DelegatingStrColumn::new); } /** * An optional identifier of the second of the three atom sites * that define the angle specified by _pdbx_virtual_angle.value. * * This data item is a pointer to _atom_site.auth_atom_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteAuthAtomId2() { return delegate.getColumn("atom_site_auth_atom_id_2", DelegatingStrColumn::new); } /** * An optional identifier of the second of the three atom sites * that define the angle specified by _pdbx_virtual_angle.value. * * This data item is a pointer to _atom_site.auth_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteAuthAsymId2() { return delegate.getColumn("atom_site_auth_asym_id_2", DelegatingStrColumn::new); } /** * An optional identifier of the second of the three atom sites * that define the angle specified by _pdbx_virtual_angle.value. * * This data item is a pointer to _atom_site.auth_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteAuthCompId2() { return delegate.getColumn("atom_site_auth_comp_id_2", DelegatingStrColumn::new); } /** * An optional identifier of the second of the three atom sites * that define the angle specified by _pdbx_virtual_angle.value. * * This data item is a pointer to _atom_site.auth_seq_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteAuthSeqId2() { return delegate.getColumn("atom_site_auth_seq_id_2", DelegatingStrColumn::new); } /** * An optional identifier of the third of the three atom sites that * define the angle specified by _pdbx_virtual_angle.value. * * This data item is a pointer to _atom_site.auth_atom_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteAuthAtomId3() { return delegate.getColumn("atom_site_auth_atom_id_3", DelegatingStrColumn::new); } /** * An optional identifier of the third of the three atom sites that * define the angle specified by _pdbx_virtual_angle.value. * * This data item is a pointer to _atom_site.auth_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteAuthAsymId3() { return delegate.getColumn("atom_site_auth_asym_id_3", DelegatingStrColumn::new); } /** * An optional identifier of the third of the three atom sites that * define the angle specified by _pdbx_virtual_angle.value. * * This data item is a pointer to _atom_site.auth_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteAuthCompId3() { return delegate.getColumn("atom_site_auth_comp_id_3", DelegatingStrColumn::new); } /** * An optional identifier of the third of the three atom sites that * define the angle specified by _pdbx_virtual_angle.value. * * This data item is a pointer to _atom_site.auth_seq_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteAuthSeqId3() { return delegate.getColumn("atom_site_auth_seq_id_3", DelegatingStrColumn::new); } /** * The symmetry code of the first of the three atom sites that * define the angle specified by _pdbx_virtual_angle. * @return StrColumn */ public StrColumn getSiteSymmetry1() { return delegate.getColumn("site_symmetry_1", DelegatingStrColumn::new); } /** * The symmetry code of the second of the three atom sites that * define the angle specified by _pdbx_virtual_angle. * @return StrColumn */ public StrColumn getSiteSymmetry2() { return delegate.getColumn("site_symmetry_2", DelegatingStrColumn::new); } /** * The symmetry code of the third of the three atom sites that * define the angle specified by _pdbx_virtual_angle. * @return StrColumn */ public StrColumn getSiteSymmetry3() { return delegate.getColumn("site_symmetry_3", DelegatingStrColumn::new); } /** * Angle in degrees bounded by the three sites * _pdbx_virtual_angle.atom_site_id_1, _pdbx_virtual_angle.atom_site_id_2 and * _pdbx_virtual_angle.atom_site_id_3. * @return FloatColumn */ public FloatColumn getValue() { return delegate.getColumn("value", DelegatingFloatColumn::new); } /** * The estimated standard deviation of _pdbx_virtual_angle.value. * @return FloatColumn */ public FloatColumn getValueEsd() { return delegate.getColumn("value_esd", DelegatingFloatColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxVirtualBond.java000066400000000000000000000303101476632315300315260ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_VIRTUAL_BOND category record details about * virtual bonds, as calculated from the contents * of the ATOM, CELL, and SYMMETRY data. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxVirtualBond extends DelegatingCategory { public PdbxVirtualBond(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "model_id": return getModelId(); case "atom_site_id_1": return getAtomSiteId1(); case "atom_site_label_alt_id_1": return getAtomSiteLabelAltId1(); case "atom_site_label_atom_id_1": return getAtomSiteLabelAtomId1(); case "atom_site_label_comp_id_1": return getAtomSiteLabelCompId1(); case "atom_site_label_seq_id_1": return getAtomSiteLabelSeqId1(); case "atom_site_label_asym_id_1": return getAtomSiteLabelAsymId1(); case "atom_site_id_2": return getAtomSiteId2(); case "atom_site_label_alt_id_2": return getAtomSiteLabelAltId2(); case "atom_site_label_atom_id_2": return getAtomSiteLabelAtomId2(); case "atom_site_label_comp_id_2": return getAtomSiteLabelCompId2(); case "atom_site_label_seq_id_2": return getAtomSiteLabelSeqId2(); case "atom_site_label_asym_id_2": return getAtomSiteLabelAsymId2(); case "atom_site_auth_atom_id_1": return getAtomSiteAuthAtomId1(); case "atom_site_auth_asym_id_1": return getAtomSiteAuthAsymId1(); case "atom_site_auth_comp_id_1": return getAtomSiteAuthCompId1(); case "atom_site_auth_seq_id_1": return getAtomSiteAuthSeqId1(); case "atom_site_auth_atom_id_2": return getAtomSiteAuthAtomId2(); case "atom_site_auth_asym_id_2": return getAtomSiteAuthAsymId2(); case "atom_site_auth_comp_id_2": return getAtomSiteAuthCompId2(); case "atom_site_auth_seq_id_2": return getAtomSiteAuthSeqId2(); case "dist": return getDist(); case "dist_esd": return getDistEsd(); case "site_symmetry_1": return getSiteSymmetry1(); case "site_symmetry_2": return getSiteSymmetry2(); default: return new DelegatingColumn(column); } } /** * The model number for the given bond * @return IntColumn */ public IntColumn getModelId() { return delegate.getColumn("model_id", DelegatingIntColumn::new); } /** * The identifier of the first of the two atom sites that define the * bond specified by _pdbx_virtual_bond.dist. * * This data item is a pointer to _atom_site.id in the ATOM_SITE * category. * @return StrColumn */ public StrColumn getAtomSiteId1() { return delegate.getColumn("atom_site_id_1", DelegatingStrColumn::new); } /** * An optional identifier of the first of the two atom sites that * define the bond specified by _pdbx_virtual_bond.dist. * * This data item is a pointer to _atom_site.label_alt_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteLabelAltId1() { return delegate.getColumn("atom_site_label_alt_id_1", DelegatingStrColumn::new); } /** * An optional identifier of the first of the two atom sites that * define the bond specified by _pdbx_virtual_bond.dist. * * This data item is a pointer to _atom_site.label_atom_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteLabelAtomId1() { return delegate.getColumn("atom_site_label_atom_id_1", DelegatingStrColumn::new); } /** * An optional identifier of the first of the two atom sites that * define the bond specified by _pdbx_virtual_bond.dist. * * This data item is a pointer to _atom_site.label_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteLabelCompId1() { return delegate.getColumn("atom_site_label_comp_id_1", DelegatingStrColumn::new); } /** * An optional identifier of the first of the two atom sites that * define the bond specified by _pdbx_virtual_bond.dist. * * This data item is a pointer to _atom_site.label_seq_id in the * ATOM_SITE category. * @return IntColumn */ public IntColumn getAtomSiteLabelSeqId1() { return delegate.getColumn("atom_site_label_seq_id_1", DelegatingIntColumn::new); } /** * An optional identifier of the first of the two atom sites that * define the bond specified by _pdbx_virtual_bond.dist. * * This data item is a pointer to _atom_site.label_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteLabelAsymId1() { return delegate.getColumn("atom_site_label_asym_id_1", DelegatingStrColumn::new); } /** * The identifier of the second of the two atom sites that define * the bond specified by _pdbx_virtual_bond.dist. * * This data item is a pointer to _atom_site.id in the ATOM_SITE * category. * @return StrColumn */ public StrColumn getAtomSiteId2() { return delegate.getColumn("atom_site_id_2", DelegatingStrColumn::new); } /** * An optional identifier of the second of the two atom sites that * define the bond specified by _pdbx_virtual_bond.dist. * * This data item is a pointer to _atom_site.label_alt_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteLabelAltId2() { return delegate.getColumn("atom_site_label_alt_id_2", DelegatingStrColumn::new); } /** * An optional identifier of the second of the two atom sites that * define the bond specified by _pdbx_virtual_bond.dist. * * This data item is a pointer to _atom_site.label_atom_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteLabelAtomId2() { return delegate.getColumn("atom_site_label_atom_id_2", DelegatingStrColumn::new); } /** * An optional identifier of the second of the two atom sites that * define the bond specified by _pdbx_virtual_bond.dist. * * This data item is a pointer to _atom_site.label_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteLabelCompId2() { return delegate.getColumn("atom_site_label_comp_id_2", DelegatingStrColumn::new); } /** * An optional identifier of the second of the two atom sites that * define the bond specified by _pdbx_virtual_bond.dist. * * This data item is a pointer to _atom_site.label_seq_id in the * ATOM_SITE category. * @return IntColumn */ public IntColumn getAtomSiteLabelSeqId2() { return delegate.getColumn("atom_site_label_seq_id_2", DelegatingIntColumn::new); } /** * An optional identifier of the second of the two atom sites that * define the bond specified by _pdbx_virtual_bond.dist. * * This data item is a pointer to _atom_site.label_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteLabelAsymId2() { return delegate.getColumn("atom_site_label_asym_id_2", DelegatingStrColumn::new); } /** * An optional identifier of the first of the two atom sites that * define the bond specified by _pdbx_virtual_bond.dist. * * This data item is a pointer to _atom_site.auth_atom_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteAuthAtomId1() { return delegate.getColumn("atom_site_auth_atom_id_1", DelegatingStrColumn::new); } /** * An optional identifier of the first of the two atom sites that * define the bond specified by _pdbx_virtual_bond.dist. * * This data item is a pointer to _atom_site.auth_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteAuthAsymId1() { return delegate.getColumn("atom_site_auth_asym_id_1", DelegatingStrColumn::new); } /** * An optional identifier of the first of the two atom sites that * define the bond specified by _pdbx_virtual_bond.dist. * * This data item is a pointer to _atom_site.auth_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteAuthCompId1() { return delegate.getColumn("atom_site_auth_comp_id_1", DelegatingStrColumn::new); } /** * An optional identifier of the first of the two atom sites that * define the bond specified by _pdbx_virtual_bond.dist. * * This data item is a pointer to _atom_site.auth_seq_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteAuthSeqId1() { return delegate.getColumn("atom_site_auth_seq_id_1", DelegatingStrColumn::new); } /** * An optional identifier of the second of the two atom sites that * define the bond specified by _pdbx_virtual_bond.dist. * * This data item is a pointer to _atom_site.auth_atom_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteAuthAtomId2() { return delegate.getColumn("atom_site_auth_atom_id_2", DelegatingStrColumn::new); } /** * An optional identifier of the second of the two atom sites that * define the bond specified by _pdbx_virtual_bond.dist. * * This data item is a pointer to _atom_site.auth_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteAuthAsymId2() { return delegate.getColumn("atom_site_auth_asym_id_2", DelegatingStrColumn::new); } /** * An optional identifier of the second of the two atom sites that * define the bond specified by _pdbx_virtual_bond.dist. * * This data item is a pointer to _atom_site.auth_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteAuthCompId2() { return delegate.getColumn("atom_site_auth_comp_id_2", DelegatingStrColumn::new); } /** * An optional identifier of the second of the two atom sites that * define the bond specified by _pdbx_virtual_bond.dist. * * This data item is a pointer to _atom_site.auth_seq_id in the * ATOM_SITE category. * @return IntColumn */ public IntColumn getAtomSiteAuthSeqId2() { return delegate.getColumn("atom_site_auth_seq_id_2", DelegatingIntColumn::new); } /** * The intramolecular bond distance in angstroms. * @return FloatColumn */ public FloatColumn getDist() { return delegate.getColumn("dist", DelegatingFloatColumn::new); } /** * The estimated standard deviation of _pdbx_virtual_bond.dist. * @return FloatColumn */ public FloatColumn getDistEsd() { return delegate.getColumn("dist_esd", DelegatingFloatColumn::new); } /** * The symmetry code of the first of the two atom sites that * define the bond specified by _pdbx_virtual_bond.dist. * @return StrColumn */ public StrColumn getSiteSymmetry1() { return delegate.getColumn("site_symmetry_1", DelegatingStrColumn::new); } /** * The symmetry code of the second of the two atom sites that * define the bond specified by _pdbx_virtual_bond.dist. * @return StrColumn */ public StrColumn getSiteSymmetry2() { return delegate.getColumn("site_symmetry_2", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxVirtualTorsion.java000066400000000000000000000570241476632315300323140ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PDBX_VIRTUAL_TORSION category record details about * virtual torsion angles, as calculated from the contents of the ATOM, * CELL, and SYMMETRY data. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxVirtualTorsion extends DelegatingCategory { public PdbxVirtualTorsion(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "model_id": return getModelId(); case "atom_site_id_1": return getAtomSiteId1(); case "atom_site_label_alt_id_1": return getAtomSiteLabelAltId1(); case "atom_site_label_atom_id_1": return getAtomSiteLabelAtomId1(); case "atom_site_label_comp_id_1": return getAtomSiteLabelCompId1(); case "atom_site_label_seq_id_1": return getAtomSiteLabelSeqId1(); case "atom_site_label_asym_id_1": return getAtomSiteLabelAsymId1(); case "atom_site_id_2": return getAtomSiteId2(); case "atom_site_label_alt_id_2": return getAtomSiteLabelAltId2(); case "atom_site_label_atom_id_2": return getAtomSiteLabelAtomId2(); case "atom_site_label_comp_id_2": return getAtomSiteLabelCompId2(); case "atom_site_label_seq_id_2": return getAtomSiteLabelSeqId2(); case "atom_site_label_asym_id_2": return getAtomSiteLabelAsymId2(); case "atom_site_id_3": return getAtomSiteId3(); case "atom_site_label_alt_id_3": return getAtomSiteLabelAltId3(); case "atom_site_label_atom_id_3": return getAtomSiteLabelAtomId3(); case "atom_site_label_comp_id_3": return getAtomSiteLabelCompId3(); case "atom_site_label_seq_id_3": return getAtomSiteLabelSeqId3(); case "atom_site_label_asym_id_3": return getAtomSiteLabelAsymId3(); case "atom_site_id_4": return getAtomSiteId4(); case "atom_site_label_alt_id_4": return getAtomSiteLabelAltId4(); case "atom_site_label_atom_id_4": return getAtomSiteLabelAtomId4(); case "atom_site_label_comp_id_4": return getAtomSiteLabelCompId4(); case "atom_site_label_seq_id_4": return getAtomSiteLabelSeqId4(); case "atom_site_label_asym_id_4": return getAtomSiteLabelAsymId4(); case "atom_site_auth_atom_id_1": return getAtomSiteAuthAtomId1(); case "atom_site_auth_asym_id_1": return getAtomSiteAuthAsymId1(); case "atom_site_auth_comp_id_1": return getAtomSiteAuthCompId1(); case "atom_site_auth_seq_id_1": return getAtomSiteAuthSeqId1(); case "atom_site_auth_atom_id_2": return getAtomSiteAuthAtomId2(); case "atom_site_auth_asym_id_2": return getAtomSiteAuthAsymId2(); case "atom_site_auth_comp_id_2": return getAtomSiteAuthCompId2(); case "atom_site_auth_seq_id_2": return getAtomSiteAuthSeqId2(); case "atom_site_auth_atom_id_3": return getAtomSiteAuthAtomId3(); case "atom_site_auth_asym_id_3": return getAtomSiteAuthAsymId3(); case "atom_site_auth_comp_id_3": return getAtomSiteAuthCompId3(); case "atom_site_auth_seq_id_3": return getAtomSiteAuthSeqId3(); case "atom_site_auth_atom_id_4": return getAtomSiteAuthAtomId4(); case "atom_site_auth_asym_id_4": return getAtomSiteAuthAsymId4(); case "atom_site_auth_comp_id_4": return getAtomSiteAuthCompId4(); case "atom_site_auth_seq_id_4": return getAtomSiteAuthSeqId4(); case "site_symmetry_1": return getSiteSymmetry1(); case "site_symmetry_2": return getSiteSymmetry2(); case "site_symmetry_3": return getSiteSymmetry3(); case "site_symmetry_4": return getSiteSymmetry4(); case "value": return getValue(); case "value_esd": return getValueEsd(); default: return new DelegatingColumn(column); } } /** * The model number for the given angle * @return IntColumn */ public IntColumn getModelId() { return delegate.getColumn("model_id", DelegatingIntColumn::new); } /** * The identifier of the first of the four atom sites that define * the torsion angle specified by _pdbx_virtual_torsion.value. * * This data item is a pointer to _atom_site.id in the ATOM_SITE * category. * @return StrColumn */ public StrColumn getAtomSiteId1() { return delegate.getColumn("atom_site_id_1", DelegatingStrColumn::new); } /** * An optional identifier of the first of the four atom sites that * define the torsion angle specified by _pdbx_virtual_torsion.value. * * This data item is a pointer to _atom_site.label_alt_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteLabelAltId1() { return delegate.getColumn("atom_site_label_alt_id_1", DelegatingStrColumn::new); } /** * An optional identifier of the first of the four atom sites that * define the torsion angle specified by _pdbx_virtual_torsion.value. * * This data item is a pointer to _atom_site.label_atom_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteLabelAtomId1() { return delegate.getColumn("atom_site_label_atom_id_1", DelegatingStrColumn::new); } /** * An optional identifier of the first of the four atom sites that * define the torsion angle specified by _pdbx_virtual_torsion.value. * * This data item is a pointer to _atom_site.label_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteLabelCompId1() { return delegate.getColumn("atom_site_label_comp_id_1", DelegatingStrColumn::new); } /** * An optional identifier of the first of the four atom sites that * define the torsion angle specified by _pdbx_virtual_torsion.value. * * This data item is a pointer to _atom_site.label_seq_id in the * ATOM_SITE category. * @return IntColumn */ public IntColumn getAtomSiteLabelSeqId1() { return delegate.getColumn("atom_site_label_seq_id_1", DelegatingIntColumn::new); } /** * An optional identifier of the first of the four atom sites that * define the torsion angle specified by _pdbx_virtual_torsion.value. * * This data item is a pointer to _atom_site.label_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteLabelAsymId1() { return delegate.getColumn("atom_site_label_asym_id_1", DelegatingStrColumn::new); } /** * The identifier of the second of the four atom sites that define * the torsion angle specified by _pdbx_virtual_torsion.value. * * This data item is a pointer to _atom_site.id in the ATOM_SITE * category. * @return StrColumn */ public StrColumn getAtomSiteId2() { return delegate.getColumn("atom_site_id_2", DelegatingStrColumn::new); } /** * An optional identifier of the second of the four atom sites that * define the torsion angle specified by _pdbx_virtual_torsion.value. * * This data item is a pointer to _atom_site.label_alt_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteLabelAltId2() { return delegate.getColumn("atom_site_label_alt_id_2", DelegatingStrColumn::new); } /** * An optional identifier of the second of the four atom sites that * define the torsion angle specified by _pdbx_virtual_torsion.value. * * This data item is a pointer to _atom_site.label_atom_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteLabelAtomId2() { return delegate.getColumn("atom_site_label_atom_id_2", DelegatingStrColumn::new); } /** * An optional identifier of the second of the four atom sites that * define the torsion angle specified by _pdbx_virtual_torsion.value. * * This data item is a pointer to _atom_site.label_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteLabelCompId2() { return delegate.getColumn("atom_site_label_comp_id_2", DelegatingStrColumn::new); } /** * An optional identifier of the second of the four atom sites that * define the torsion angle specified by _pdbx_virtual_torsion.value. * * This data item is a pointer to _atom_site.label_seq_id in the * ATOM_SITE category. * @return IntColumn */ public IntColumn getAtomSiteLabelSeqId2() { return delegate.getColumn("atom_site_label_seq_id_2", DelegatingIntColumn::new); } /** * An optional identifier of the second of the four atom sites that * define the torsion angle specified by _pdbx_virtual_torsion.value. * * This data item is a pointer to _atom_site.label_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteLabelAsymId2() { return delegate.getColumn("atom_site_label_asym_id_2", DelegatingStrColumn::new); } /** * The identifier of the third of the four atom sites that define * the torsion angle specified by _pdbx_virtual_torsion.value. * * This data item is a pointer to _atom_site.id in the ATOM_SITE * category. * @return StrColumn */ public StrColumn getAtomSiteId3() { return delegate.getColumn("atom_site_id_3", DelegatingStrColumn::new); } /** * An optional identifier of the third of the four atom sites that * define the torsion angle specified by _pdbx_virtual_torsion.value. * * This data item is a pointer to _atom_site.label_alt_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteLabelAltId3() { return delegate.getColumn("atom_site_label_alt_id_3", DelegatingStrColumn::new); } /** * An optional identifier of the third of the four atom sites that * define the torsion angle specified by _pdbx_virtual_torsion.value. * * This data item is a pointer to _atom_site.label_atom_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteLabelAtomId3() { return delegate.getColumn("atom_site_label_atom_id_3", DelegatingStrColumn::new); } /** * An optional identifier of the third of the four atom sites that * define the torsion angle specified by _pdbx_virtual_torsion.value. * * This data item is a pointer to _atom_site.label_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteLabelCompId3() { return delegate.getColumn("atom_site_label_comp_id_3", DelegatingStrColumn::new); } /** * An optional identifier of the third of the four atom sites that * define the torsion angle specified by _pdbx_virtual_torsion.value. * * This data item is a pointer to _atom_site.label_seq_id in the * ATOM_SITE category. * @return IntColumn */ public IntColumn getAtomSiteLabelSeqId3() { return delegate.getColumn("atom_site_label_seq_id_3", DelegatingIntColumn::new); } /** * An optional identifier of the third of the four atom sites that * define the torsion angle specified by _pdbx_virtual_torsion.value. * * This data item is a pointer to _atom_site.label_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteLabelAsymId3() { return delegate.getColumn("atom_site_label_asym_id_3", DelegatingStrColumn::new); } /** * The identifier of the fourth of the four atom sites that define * the torsion angle specified by _pdbx_virtual_torsion.value. * * This data item is a pointer to _atom_site.id in the ATOM_SITE * category. * @return StrColumn */ public StrColumn getAtomSiteId4() { return delegate.getColumn("atom_site_id_4", DelegatingStrColumn::new); } /** * An optional identifier of the fourth of the four atom sites that * define the torsion angle specified by _pdbx_virtual_torsion.value. * * This data item is a pointer to _atom_site.label_alt_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteLabelAltId4() { return delegate.getColumn("atom_site_label_alt_id_4", DelegatingStrColumn::new); } /** * An optional identifier of the fourth of the four atom sites that * define the torsion angle specified by _pdbx_virtual_torsion.value. * * This data item is a pointer to _atom_site.label_atom_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteLabelAtomId4() { return delegate.getColumn("atom_site_label_atom_id_4", DelegatingStrColumn::new); } /** * An optional identifier of the fourth of the four atom sites that * define the torsion angle specified by _pdbx_virtual_torsion.value. * * This data item is a pointer to _atom_site.label_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteLabelCompId4() { return delegate.getColumn("atom_site_label_comp_id_4", DelegatingStrColumn::new); } /** * An optional identifier of the fourth of the four atom sites that * define the torsion angle specified by _pdbx_virtual_torsion.value. * * This data item is a pointer to _atom_site.label_seq_id in the * ATOM_SITE category. * @return IntColumn */ public IntColumn getAtomSiteLabelSeqId4() { return delegate.getColumn("atom_site_label_seq_id_4", DelegatingIntColumn::new); } /** * An optional identifier of the fourth of the four atom sites that * define the torsion angle specified by _pdbx_virtual_torsion.value. * * This data item is a pointer to _atom_site.label_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteLabelAsymId4() { return delegate.getColumn("atom_site_label_asym_id_4", DelegatingStrColumn::new); } /** * An optional identifier of the first of the four atom sites that * define the torsion angle specified by _pdbx_virtual_torsion.value. * * This data item is a pointer to _atom_site.auth_atom_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteAuthAtomId1() { return delegate.getColumn("atom_site_auth_atom_id_1", DelegatingStrColumn::new); } /** * An optional identifier of the first of the four atom sites that * define the torsion angle specified by _pdbx_virtual_torsion.value. * * This data item is a pointer to _atom_site.auth_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteAuthAsymId1() { return delegate.getColumn("atom_site_auth_asym_id_1", DelegatingStrColumn::new); } /** * An optional identifier of the first of the four atom sites that * define the torsion angle specified by _pdbx_virtual_torsion.value. * * This data item is a pointer to _atom_site.auth_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteAuthCompId1() { return delegate.getColumn("atom_site_auth_comp_id_1", DelegatingStrColumn::new); } /** * An optional identifier of the first of the four atom sites that * define the torsion angle specified by _pdbx_virtual_torsion.value. * * This data item is a pointer to _atom_site.auth_seq_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteAuthSeqId1() { return delegate.getColumn("atom_site_auth_seq_id_1", DelegatingStrColumn::new); } /** * An optional identifier of the second of the four atom sites that * define the torsion angle specified by _pdbx_virtual_torsion.value. * * This data item is a pointer to _atom_site.auth_atom_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteAuthAtomId2() { return delegate.getColumn("atom_site_auth_atom_id_2", DelegatingStrColumn::new); } /** * An optional identifier of the second of the four atom sites that * define the torsion angle specified by _pdbx_virtual_torsion.value. * * This data item is a pointer to _atom_site.auth_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteAuthAsymId2() { return delegate.getColumn("atom_site_auth_asym_id_2", DelegatingStrColumn::new); } /** * An optional identifier of the second of the four atom sites that * define the torsion angle specified by _pdbx_virtual_torsion.value. * * This data item is a pointer to _atom_site.auth_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteAuthCompId2() { return delegate.getColumn("atom_site_auth_comp_id_2", DelegatingStrColumn::new); } /** * An optional identifier of the second of the four atom sites that * define the torsion angle specified by _pdbx_virtual_torsion.value. * * This data item is a pointer to _atom_site.auth_seq_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteAuthSeqId2() { return delegate.getColumn("atom_site_auth_seq_id_2", DelegatingStrColumn::new); } /** * An optional identifier of the third of the four atom sites that * define the torsion angle specified by _pdbx_virtual_torsion.value. * * This data item is a pointer to _atom_site.auth_atom_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteAuthAtomId3() { return delegate.getColumn("atom_site_auth_atom_id_3", DelegatingStrColumn::new); } /** * An optional identifier of the third of the four atom sites that * define the torsion angle specified by _pdbx_virtual_torsion.value. * * This data item is a pointer to _atom_site.auth_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteAuthAsymId3() { return delegate.getColumn("atom_site_auth_asym_id_3", DelegatingStrColumn::new); } /** * An optional identifier of the third of the four atom sites that * define the torsion angle specified by _pdbx_virtual_torsion.value. * * This data item is a pointer to _atom_site.auth_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteAuthCompId3() { return delegate.getColumn("atom_site_auth_comp_id_3", DelegatingStrColumn::new); } /** * An optional identifier of the third of the four atom sites that * define the torsion angle specified by _pdbx_virtual_torsion.value. * * This data item is a pointer to _atom_site.auth_seq_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteAuthSeqId3() { return delegate.getColumn("atom_site_auth_seq_id_3", DelegatingStrColumn::new); } /** * An optional identifier of the fourth of the four atom sites that * define the torsion angle specified by _pdbx_virtual_torsion.value. * * This data item is a pointer to _atom_site.auth_atom_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteAuthAtomId4() { return delegate.getColumn("atom_site_auth_atom_id_4", DelegatingStrColumn::new); } /** * An optional identifier of the fourth of the four atom sites that * define the torsion angle specified by _pdbx_virtual_torsion.value. * * This data item is a pointer to _atom_site.auth_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteAuthAsymId4() { return delegate.getColumn("atom_site_auth_asym_id_4", DelegatingStrColumn::new); } /** * An optional identifier of the fourth of the four atom sites that * define the torsion angle specified by _pdbx_virtual_torsion.value. * * This data item is a pointer to _atom_site.auth_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteAuthCompId4() { return delegate.getColumn("atom_site_auth_comp_id_4", DelegatingStrColumn::new); } /** * An optional identifier of the fourth of the four atom sites that * define the torsion angle specified by _pdbx_virtual_torsion.value. * * This data item is a pointer to _atom_site.auth_seq_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAtomSiteAuthSeqId4() { return delegate.getColumn("atom_site_auth_seq_id_4", DelegatingStrColumn::new); } /** * The symmetry code of the first of the four atom sites that * define the torsion angle specified by _pdbx_virtual_torsion.value. * @return StrColumn */ public StrColumn getSiteSymmetry1() { return delegate.getColumn("site_symmetry_1", DelegatingStrColumn::new); } /** * The symmetry code of the second of the four atom sites that * define the torsion angle specified by _pdbx_virtual_torsion.value. * @return StrColumn */ public StrColumn getSiteSymmetry2() { return delegate.getColumn("site_symmetry_2", DelegatingStrColumn::new); } /** * The symmetry code of the third of the four atom sites that * define the torsion angle specified by _pdbx_virtual_torsion.value. * @return StrColumn */ public StrColumn getSiteSymmetry3() { return delegate.getColumn("site_symmetry_3", DelegatingStrColumn::new); } /** * The symmetry code of the fourth of the four atom sites that * define the torsion angle specified by _pdbx_virtual_torsion.value. * @return StrColumn */ public StrColumn getSiteSymmetry4() { return delegate.getColumn("site_symmetry_4", DelegatingStrColumn::new); } /** * The value of the torsion angle in degrees. * @return FloatColumn */ public FloatColumn getValue() { return delegate.getColumn("value", DelegatingFloatColumn::new); } /** * The estimated standard deviation of _pdbx_virtual_torsion.value. * @return FloatColumn */ public FloatColumn getValueEsd() { return delegate.getColumn("value_esd", DelegatingFloatColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PdbxXplorFile.java000066400000000000000000000034621476632315300312110ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Parameter and topology files used in X-PLOR/CNS refinement. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PdbxXplorFile extends DelegatingCategory { public PdbxXplorFile(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "serial_no": return getSerialNo(); case "pdbx_refine_id": return getPdbxRefineId(); case "param_file": return getParamFile(); case "topol_file": return getTopolFile(); default: return new DelegatingColumn(column); } } /** * Serial number. * @return StrColumn */ public StrColumn getSerialNo() { return delegate.getColumn("serial_no", DelegatingStrColumn::new); } /** * This data item uniquely identifies a refinement within an entry. * _pdbx_xplor_file.pdbx_refine_id can be used to distinguish the results * of joint refinements. * @return StrColumn */ public StrColumn getPdbxRefineId() { return delegate.getColumn("pdbx_refine_id", DelegatingStrColumn::new); } /** * Parameter file name in X-PLOR/CNS refinement. * @return StrColumn */ public StrColumn getParamFile() { return delegate.getColumn("param_file", DelegatingStrColumn::new); } /** * Topology file name in X-PLOR/CNS refinement. * @return StrColumn */ public StrColumn getTopolFile() { return delegate.getColumn("topol_file", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/Phasing.java000066400000000000000000000020541476632315300300540ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PHASING category record details about the * phasing of the structure, listing the various methods used in * the phasing process. Details about the application of each * method are listed in the appropriate subcategories. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class Phasing extends DelegatingCategory { public Phasing(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "method": return getMethod(); default: return new DelegatingColumn(column); } } /** * A listing of the method or methods used to phase this * structure. * @return StrColumn */ public StrColumn getMethod() { return delegate.getColumn("method", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PhasingAveraging.java000066400000000000000000000036371476632315300317100ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PHASING_AVERAGING category record details * about the phasing of the structure where methods involving * averaging of multiple observations of the molecule in the * asymmetric unit are involved. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PhasingAveraging extends DelegatingCategory { public PhasingAveraging(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "details": return getDetails(); case "entry_id": return getEntryId(); case "method": return getMethod(); default: return new DelegatingColumn(column); } } /** * A description of special aspects of the averaging process. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } /** * This data item is a pointer to _entry.id in the ENTRY category. * @return StrColumn */ public StrColumn getEntryId() { return delegate.getColumn("entry_id", DelegatingStrColumn::new); } /** * A description of the phase-averaging phasing method used to * phase this structure. * * Note that this is not the computer program used, which is * described in the SOFTWARE category, but rather the method * itself. * * This data item should be used to describe significant * methodological options used within the phase-averaging program. * @return StrColumn */ public StrColumn getMethod() { return delegate.getColumn("method", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PhasingIsomorphous.java000066400000000000000000000046311476632315300323270ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PHASING_ISOMORPHOUS category record details * about the phasing of the structure where a model isomorphous * to the structure being phased was used to generate the initial * phases. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PhasingIsomorphous extends DelegatingCategory { public PhasingIsomorphous(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "details": return getDetails(); case "entry_id": return getEntryId(); case "method": return getMethod(); case "parent": return getParent(); default: return new DelegatingColumn(column); } } /** * A description of special aspects of the isomorphous phasing. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } /** * This data item is a pointer to _entry.id in the ENTRY category. * @return StrColumn */ public StrColumn getEntryId() { return delegate.getColumn("entry_id", DelegatingStrColumn::new); } /** * A description of the isomorphous-phasing method used to * phase this structure. * * Note that this is not the computer program used, which is * described in the SOFTWARE category, but rather the method * itself. * * This data item should be used to describe significant * methodological options used within the isomorphous phasing * program. * @return StrColumn */ public StrColumn getMethod() { return delegate.getColumn("method", DelegatingStrColumn::new); } /** * Reference to the structure used to generate starting phases * if the structure referenced in this data block was phased * by virtue of being isomorphous to a known structure (e.g. * a mutant that crystallizes in the same space group as the * wild-type protein.) * @return StrColumn */ public StrColumn getParent() { return delegate.getColumn("parent", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PhasingMAD.java000066400000000000000000000227511476632315300304040ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PHASING_MAD category record details about * the phasing of the structure where methods involving * multiple-wavelength anomalous-dispersion techniques are involved. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PhasingMAD extends DelegatingCategory { public PhasingMAD(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "details": return getDetails(); case "entry_id": return getEntryId(); case "method": return getMethod(); case "pdbx_d_res_low": return getPdbxDResLow(); case "pdbx_d_res_high": return getPdbxDResHigh(); case "pdbx_reflns_acentric": return getPdbxReflnsAcentric(); case "pdbx_reflns_centric": return getPdbxReflnsCentric(); case "pdbx_reflns": return getPdbxReflns(); case "pdbx_fom_acentric": return getPdbxFomAcentric(); case "pdbx_fom_centric": return getPdbxFomCentric(); case "pdbx_fom": return getPdbxFom(); case "pdbx_R_cullis_centric": return getPdbxRCullisCentric(); case "pdbx_R_cullis_acentric": return getPdbxRCullisAcentric(); case "pdbx_R_cullis": return getPdbxRCullis(); case "pdbx_R_kraut_centric": return getPdbxRKrautCentric(); case "pdbx_R_kraut_acentric": return getPdbxRKrautAcentric(); case "pdbx_R_kraut": return getPdbxRKraut(); case "pdbx_loc_centric": return getPdbxLocCentric(); case "pdbx_loc_acentric": return getPdbxLocAcentric(); case "pdbx_loc": return getPdbxLoc(); case "pdbx_power_centric": return getPdbxPowerCentric(); case "pdbx_power_acentric": return getPdbxPowerAcentric(); case "pdbx_power": return getPdbxPower(); case "pdbx_number_data_sets": return getPdbxNumberDataSets(); case "pdbx_anom_scat_method": return getPdbxAnomScatMethod(); default: return new DelegatingColumn(column); } } /** * A description of special aspects of the MAD phasing. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } /** * This data item is a pointer to _entry.id in the ENTRY category. * @return StrColumn */ public StrColumn getEntryId() { return delegate.getColumn("entry_id", DelegatingStrColumn::new); } /** * A description of the MAD phasing method used to phase * this structure. * * Note that this is not the computer program used, which is * described in the SOFTWARE category, but rather the method * itself. * * This data item should be used to describe significant * methodological options used within the MAD phasing program. * @return StrColumn */ public StrColumn getMethod() { return delegate.getColumn("method", DelegatingStrColumn::new); } /** * _phasing_MAD.pdbx_d_res_low records the lowest resolution * for MAD phasing. * @return FloatColumn */ public FloatColumn getPdbxDResLow() { return delegate.getColumn("pdbx_d_res_low", DelegatingFloatColumn::new); } /** * _phasing_MAD.pdbx_d_res_high records the highest resolution * for MAD phasing. * @return FloatColumn */ public FloatColumn getPdbxDResHigh() { return delegate.getColumn("pdbx_d_res_high", DelegatingFloatColumn::new); } /** * _phasing_MAD.pdbx_reflns_acentric records the number of * acentric reflections for MAD phasing. * @return IntColumn */ public IntColumn getPdbxReflnsAcentric() { return delegate.getColumn("pdbx_reflns_acentric", DelegatingIntColumn::new); } /** * _phasing_MAD.pdbx_reflns_centric records the number of * centric reflections for MAD phasing. * @return IntColumn */ public IntColumn getPdbxReflnsCentric() { return delegate.getColumn("pdbx_reflns_centric", DelegatingIntColumn::new); } /** * _phasing_MAD.pdbx_reflns records the number of * reflections used for MAD phasing. * @return IntColumn */ public IntColumn getPdbxReflns() { return delegate.getColumn("pdbx_reflns", DelegatingIntColumn::new); } /** * _phasing_MAD.pdbx_fom_acentric records the figure of merit * using acentric data for MAD phasing. * @return FloatColumn */ public FloatColumn getPdbxFomAcentric() { return delegate.getColumn("pdbx_fom_acentric", DelegatingFloatColumn::new); } /** * _phasing_MAD.pdbx_fom_centric records the figure of merit * using centric data for MAD phasing. * @return FloatColumn */ public FloatColumn getPdbxFomCentric() { return delegate.getColumn("pdbx_fom_centric", DelegatingFloatColumn::new); } /** * _phasing_MAD.pdbx_fom records the figure of merit * for MAD phasing. * @return FloatColumn */ public FloatColumn getPdbxFom() { return delegate.getColumn("pdbx_fom", DelegatingFloatColumn::new); } /** * _phasing_MAD.pdbx_R_cullis_centric records R_cullis * using centric data for MAD phasing. * @return FloatColumn */ public FloatColumn getPdbxRCullisCentric() { return delegate.getColumn("pdbx_R_cullis_centric", DelegatingFloatColumn::new); } /** * _phasing_MAD.pdbx_R_cullis_acentric records R_cullis * using acentric data for MAD phasing. * @return FloatColumn */ public FloatColumn getPdbxRCullisAcentric() { return delegate.getColumn("pdbx_R_cullis_acentric", DelegatingFloatColumn::new); } /** * _phasing_MAD.pdbx_R_cullis records R_cullis * for MAD phasing. * @return FloatColumn */ public FloatColumn getPdbxRCullis() { return delegate.getColumn("pdbx_R_cullis", DelegatingFloatColumn::new); } /** * _phasing_MAD.pdbx_R_kraut_centric records R_kraut * using centric data for MAD phasing. * @return FloatColumn */ public FloatColumn getPdbxRKrautCentric() { return delegate.getColumn("pdbx_R_kraut_centric", DelegatingFloatColumn::new); } /** * _phasing_MAD.pdbx_R_kraut_acentric records R_kraut * using acentric data for MAD phasing. * @return FloatColumn */ public FloatColumn getPdbxRKrautAcentric() { return delegate.getColumn("pdbx_R_kraut_acentric", DelegatingFloatColumn::new); } /** * _phasing_MAD.pdbx_R_kraut records R_kraut * for MAD phasing. * @return FloatColumn */ public FloatColumn getPdbxRKraut() { return delegate.getColumn("pdbx_R_kraut", DelegatingFloatColumn::new); } /** * _phasing_MAD.pdbx_loc_centric records lack of closure * using centric data for MAD phasing. * @return FloatColumn */ public FloatColumn getPdbxLocCentric() { return delegate.getColumn("pdbx_loc_centric", DelegatingFloatColumn::new); } /** * _phasing_MAD.pdbx_loc_acentric records lack of closure * using acentric data for MAD phasing. * @return FloatColumn */ public FloatColumn getPdbxLocAcentric() { return delegate.getColumn("pdbx_loc_acentric", DelegatingFloatColumn::new); } /** * _phasing_MAD.pdbx_loc records lack of closure * for MAD phasing. * @return FloatColumn */ public FloatColumn getPdbxLoc() { return delegate.getColumn("pdbx_loc", DelegatingFloatColumn::new); } /** * _phasing_MAD.pdbx_power_centric records phasing power * using centric data for MAD phasing. * @return FloatColumn */ public FloatColumn getPdbxPowerCentric() { return delegate.getColumn("pdbx_power_centric", DelegatingFloatColumn::new); } /** * _phasing_MAD.pdbx_power_acentric records phasing power * using acentric data for MAD phasing. * @return FloatColumn */ public FloatColumn getPdbxPowerAcentric() { return delegate.getColumn("pdbx_power_acentric", DelegatingFloatColumn::new); } /** * _phasing_MAD.pdbx_power records phasing power * for MAD phasing. * @return FloatColumn */ public FloatColumn getPdbxPower() { return delegate.getColumn("pdbx_power", DelegatingFloatColumn::new); } /** * _phasing_MAD.pdbx_loc records the number * of data sets used for MAD phasing. * @return IntColumn */ public IntColumn getPdbxNumberDataSets() { return delegate.getColumn("pdbx_number_data_sets", DelegatingIntColumn::new); } /** * _phasing_MAD.pdbx_anom_scat_method records the method * used to locate anomalous scatterers for MAD phasing. * @return StrColumn */ public StrColumn getPdbxAnomScatMethod() { return delegate.getColumn("pdbx_anom_scat_method", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PhasingMADClust.java000066400000000000000000000033511476632315300314120ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PHASING_MAD_CLUST category record details * about a cluster of experiments that contributed to the * generation of a set of phases. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PhasingMADClust extends DelegatingCategory { public PhasingMADClust(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "expt_id": return getExptId(); case "id": return getId(); case "number_set": return getNumberSet(); default: return new DelegatingColumn(column); } } /** * This data item is a pointer to _phasing_MAD_expt.id in the * PHASING_MAD_EXPT category. * @return StrColumn */ public StrColumn getExptId() { return delegate.getColumn("expt_id", DelegatingStrColumn::new); } /** * The value of _phasing_MAD_clust.id must, together with * _phasing_MAD_clust.expt_id, uniquely identify a record in the * PHASING_MAD_CLUST list. * * Note that this item need not be a number; it can be any unique * identifier. * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * The number of data sets in this cluster of data sets. * @return IntColumn */ public IntColumn getNumberSet() { return delegate.getColumn("number_set", DelegatingIntColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PhasingMADExpt.java000066400000000000000000000064561476632315300312510ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PHASING_MAD_EXPT category record details about * a MAD phasing experiment, such as the number of experiments that * were clustered together to produce a set of phases or the * statistics for those phases. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PhasingMADExpt extends DelegatingCategory { public PhasingMADExpt(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "delta_delta_phi": return getDeltaDeltaPhi(); case "delta_phi": return getDeltaPhi(); case "delta_phi_sigma": return getDeltaPhiSigma(); case "id": return getId(); case "mean_fom": return getMeanFom(); case "number_clust": return getNumberClust(); case "R_normal_all": return getRNormalAll(); case "R_normal_anom_scat": return getRNormalAnomScat(); default: return new DelegatingColumn(column); } } /** * The difference between two independent determinations of * _phasing_MAD_expt.delta_phi. * @return FloatColumn */ public FloatColumn getDeltaDeltaPhi() { return delegate.getColumn("delta_delta_phi", DelegatingFloatColumn::new); } /** * The phase difference between F~t~(h), the structure factor due * to normal scattering from all atoms, and F~a~(h), the structure * factor due to normal scattering from only the anomalous * scatterers. * @return FloatColumn */ public FloatColumn getDeltaPhi() { return delegate.getColumn("delta_phi", DelegatingFloatColumn::new); } /** * The standard uncertainty (estimated standard deviation) * of _phasing_MAD_expt.delta_phi. * @return FloatColumn */ public FloatColumn getDeltaPhiSigma() { return delegate.getColumn("delta_phi_sigma", DelegatingFloatColumn::new); } /** * The value of _phasing_MAD_expt.id must uniquely identify each * record in the PHASING_MAD_EXPT list. * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * The mean figure of merit. * @return FloatColumn */ public FloatColumn getMeanFom() { return delegate.getColumn("mean_fom", DelegatingFloatColumn::new); } /** * The number of clusters of data sets in this phasing experiment. * @return IntColumn */ public IntColumn getNumberClust() { return delegate.getColumn("number_clust", DelegatingIntColumn::new); } /** * Definition... * @return FloatColumn */ public FloatColumn getRNormalAll() { return delegate.getColumn("R_normal_all", DelegatingFloatColumn::new); } /** * Definition... * @return FloatColumn */ public FloatColumn getRNormalAnomScat() { return delegate.getColumn("R_normal_anom_scat", DelegatingFloatColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PhasingMADRatio.java000066400000000000000000000077601476632315300314060ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PHASING_MAD_RATIO category record * the ratios of phasing statistics between pairs of data sets * in a MAD phasing experiment, in given shells of resolution. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PhasingMADRatio extends DelegatingCategory { public PhasingMADRatio(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "d_res_high": return getDResHigh(); case "d_res_low": return getDResLow(); case "expt_id": return getExptId(); case "clust_id": return getClustId(); case "ratio_one_wl": return getRatioOneWl(); case "ratio_one_wl_centric": return getRatioOneWlCentric(); case "ratio_two_wl": return getRatioTwoWl(); case "wavelength_1": return getWavelength1(); case "wavelength_2": return getWavelength2(); default: return new DelegatingColumn(column); } } /** * The lowest value for the interplanar spacings for the * reflection data used for the comparison of Bijvoet differences. * This is called the highest resolution. * @return FloatColumn */ public FloatColumn getDResHigh() { return delegate.getColumn("d_res_high", DelegatingFloatColumn::new); } /** * The highest value for the interplanar spacings for the * reflection data used for the comparison of Bijvoet differences. * This is called the lowest resolution. * @return FloatColumn */ public FloatColumn getDResLow() { return delegate.getColumn("d_res_low", DelegatingFloatColumn::new); } /** * This data item is a pointer to _phasing_MAD_expt.id in the * PHASING_MAD_EXPT category. * @return StrColumn */ public StrColumn getExptId() { return delegate.getColumn("expt_id", DelegatingStrColumn::new); } /** * This data item is a pointer to _phasing_MAD_clust.id in * the PHASING_MAD_CLUST category. * @return StrColumn */ public StrColumn getClustId() { return delegate.getColumn("clust_id", DelegatingStrColumn::new); } /** * The root-mean-square Bijvoet difference at one wavelength for * all reflections. * @return FloatColumn */ public FloatColumn getRatioOneWl() { return delegate.getColumn("ratio_one_wl", DelegatingFloatColumn::new); } /** * The root-mean-square Bijvoet difference at one wavelength for * centric reflections. This would be equal to zero for perfect * data and thus serves as an estimate of the noise in the * anomalous signals. * @return FloatColumn */ public FloatColumn getRatioOneWlCentric() { return delegate.getColumn("ratio_one_wl_centric", DelegatingFloatColumn::new); } /** * The root-mean-square dispersive Bijvoet difference between * two wavelengths for all reflections. * @return FloatColumn */ public FloatColumn getRatioTwoWl() { return delegate.getColumn("ratio_two_wl", DelegatingFloatColumn::new); } /** * This data item is a pointer to _phasing_MAD_set.wavelength in * the PHASING_MAD_SET category. * @return FloatColumn */ public FloatColumn getWavelength1() { return delegate.getColumn("wavelength_1", DelegatingFloatColumn::new); } /** * This data item is a pointer to _phasing_MAD_set.wavelength in * the PHASING_MAD_SET category. * @return FloatColumn */ public FloatColumn getWavelength2() { return delegate.getColumn("wavelength_2", DelegatingFloatColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PhasingMADSet.java000066400000000000000000000111221476632315300310460ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PHASING_MAD_SET category record * details about the individual data sets used in a MAD phasing * experiment. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PhasingMADSet extends DelegatingCategory { public PhasingMADSet(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "clust_id": return getClustId(); case "d_res_high": return getDResHigh(); case "d_res_low": return getDResLow(); case "expt_id": return getExptId(); case "f_double_prime": return getFDoublePrime(); case "f_prime": return getFPrime(); case "set_id": return getSetId(); case "wavelength": return getWavelength(); case "wavelength_details": return getWavelengthDetails(); case "pdbx_atom_type": return getPdbxAtomType(); case "pdbx_f_prime_refined": return getPdbxFPrimeRefined(); case "pdbx_f_double_prime_refined": return getPdbxFDoublePrimeRefined(); default: return new DelegatingColumn(column); } } /** * This data item is a pointer to _phasing_MAD_clust.id in * the PHASING_MAD_CLUST category. * @return StrColumn */ public StrColumn getClustId() { return delegate.getColumn("clust_id", DelegatingStrColumn::new); } /** * The lowest value for the interplanar spacings for the * reflection data used for this set of data. This is called * the highest resolution. * @return FloatColumn */ public FloatColumn getDResHigh() { return delegate.getColumn("d_res_high", DelegatingFloatColumn::new); } /** * The highest value for the interplanar spacings for the * reflection data used for this set of data. This is called * the lowest resolution. * @return FloatColumn */ public FloatColumn getDResLow() { return delegate.getColumn("d_res_low", DelegatingFloatColumn::new); } /** * This data item is a pointer to _phasing_MAD_expt.id in the * PHASING_MAD_EXPT category. * @return StrColumn */ public StrColumn getExptId() { return delegate.getColumn("expt_id", DelegatingStrColumn::new); } /** * The f'' component of the anomalous scattering factor for this * wavelength. * @return FloatColumn */ public FloatColumn getFDoublePrime() { return delegate.getColumn("f_double_prime", DelegatingFloatColumn::new); } /** * The f' component of the anomalous scattering factor for this * wavelength. * @return FloatColumn */ public FloatColumn getFPrime() { return delegate.getColumn("f_prime", DelegatingFloatColumn::new); } /** * This data item is a pointer to _phasing_set.id in the * PHASING_SET category. * @return StrColumn */ public StrColumn getSetId() { return delegate.getColumn("set_id", DelegatingStrColumn::new); } /** * The wavelength at which this data set was measured. * @return FloatColumn */ public FloatColumn getWavelength() { return delegate.getColumn("wavelength", DelegatingFloatColumn::new); } /** * A descriptor for this wavelength in this cluster of data sets. * @return StrColumn */ public StrColumn getWavelengthDetails() { return delegate.getColumn("wavelength_details", DelegatingStrColumn::new); } /** * record the type of heavy atoms which produce anomolous singal. * @return StrColumn */ public StrColumn getPdbxAtomType() { return delegate.getColumn("pdbx_atom_type", DelegatingStrColumn::new); } /** * record the refined f_prime (not from experiment). * @return FloatColumn */ public FloatColumn getPdbxFPrimeRefined() { return delegate.getColumn("pdbx_f_prime_refined", DelegatingFloatColumn::new); } /** * record the refined f_double_prime (not from experiment). * @return FloatColumn */ public FloatColumn getPdbxFDoublePrimeRefined() { return delegate.getColumn("pdbx_f_double_prime_refined", DelegatingFloatColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PhasingMIR.java000066400000000000000000000144201476632315300304240ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PHASING_MIR category record details about * the phasing of the structure where methods involving isomorphous * replacement are involved. * * All isomorphous-replacement-based techniques are covered * by this category, including single isomorphous replacement (SIR), * multiple isomorphous replacement (MIR) and single or multiple * isomorphous replacement plus anomalous scattering (SIRAS, MIRAS). */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PhasingMIR extends DelegatingCategory { public PhasingMIR(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "details": return getDetails(); case "d_res_high": return getDResHigh(); case "d_res_low": return getDResLow(); case "entry_id": return getEntryId(); case "FOM": return getFOM(); case "FOM_acentric": return getFOMAcentric(); case "FOM_centric": return getFOMCentric(); case "method": return getMethod(); case "reflns": return getReflns(); case "reflns_acentric": return getReflnsAcentric(); case "reflns_centric": return getReflnsCentric(); case "reflns_criterion": return getReflnsCriterion(); case "pdbx_number_derivatives": return getPdbxNumberDerivatives(); default: return new DelegatingColumn(column); } } /** * A description of special aspects of the isomorphous-replacement * phasing. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } /** * The lowest value in angstroms for the interplanar spacings * for the reflection data used for the native data set. This is * called the highest resolution. * @return FloatColumn */ public FloatColumn getDResHigh() { return delegate.getColumn("d_res_high", DelegatingFloatColumn::new); } /** * The highest value in angstroms for the interplanar spacings * for the reflection data used for the native data set. This is * called the lowest resolution. * @return FloatColumn */ public FloatColumn getDResLow() { return delegate.getColumn("d_res_low", DelegatingFloatColumn::new); } /** * This data item is a pointer to _entry.id in the ENTRY category. * @return StrColumn */ public StrColumn getEntryId() { return delegate.getColumn("entry_id", DelegatingStrColumn::new); } /** * The mean value of the figure of merit m for all reflections * phased in the native data set. * * int P~alpha~ exp(i*alpha) dalpha * m = -------------------------------- * int P~alpha~ dalpha * * P~a~ = the probability that the phase angle a is correct * * the integral is taken over the range alpha = 0 to 2 pi. * @return FloatColumn */ public FloatColumn getFOM() { return delegate.getColumn("FOM", DelegatingFloatColumn::new); } /** * The mean value of the figure of merit m for the acentric * reflections phased in the native data set. * * int P~alpha~ exp(i*alpha) dalpha * m = -------------------------------- * int P~alpha~ dalpha * * P~a~ = the probability that the phase angle a is correct * * the integral is taken over the range alpha = 0 to 2 pi. * @return FloatColumn */ public FloatColumn getFOMAcentric() { return delegate.getColumn("FOM_acentric", DelegatingFloatColumn::new); } /** * The mean value of the figure of merit m for the centric * reflections phased in the native data set. * * int P~alpha~ exp(i*alpha) dalpha * m = -------------------------------- * int P~alpha~ dalpha * * P~a~ = the probability that the phase angle a is correct * * the integral is taken over the range alpha = 0 to 2 pi. * @return FloatColumn */ public FloatColumn getFOMCentric() { return delegate.getColumn("FOM_centric", DelegatingFloatColumn::new); } /** * A description of the MIR phasing method applied to phase this * structure. * * Note that this is not the computer program used, which is * described in the SOFTWARE category, but rather the method * itself. * * This data item should be used to describe significant * methodological options used within the MIR phasing program. * @return StrColumn */ public StrColumn getMethod() { return delegate.getColumn("method", DelegatingStrColumn::new); } /** * The total number of reflections phased in the native data set. * @return IntColumn */ public IntColumn getReflns() { return delegate.getColumn("reflns", DelegatingIntColumn::new); } /** * The number of acentric reflections phased in the native data * set. * @return IntColumn */ public IntColumn getReflnsAcentric() { return delegate.getColumn("reflns_acentric", DelegatingIntColumn::new); } /** * The number of centric reflections phased in the native data * set. * @return IntColumn */ public IntColumn getReflnsCentric() { return delegate.getColumn("reflns_centric", DelegatingIntColumn::new); } /** * Criterion used to limit the reflections used in the phasing * calculations. * @return StrColumn */ public StrColumn getReflnsCriterion() { return delegate.getColumn("reflns_criterion", DelegatingStrColumn::new); } /** * The number of derivatives used in this phasing experiment. * @return IntColumn */ public IntColumn getPdbxNumberDerivatives() { return delegate.getColumn("pdbx_number_derivatives", DelegatingIntColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PhasingMIRDer.java000066400000000000000000000341471476632315300310670ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PHASING_MIR_DER category record details * about individual derivatives used in the phasing of the * structure when methods involving isomorphous replacement are * involved. * * A derivative in this context does not necessarily equate with * a data set; for instance, the same data set could be used to * one resolution limit as an isomorphous scatterer and to a * different resolution (and with a different sigma cutoff) as an * anomalous scatterer. These would be treated as two distinct * derivatives, although both derivatives would point to the same * data sets via _phasing_MIR_der.der_set_id and * _phasing_MIR_der.native_set_id. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PhasingMIRDer extends DelegatingCategory { public PhasingMIRDer(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "d_res_high": return getDResHigh(); case "d_res_low": return getDResLow(); case "der_set_id": return getDerSetId(); case "details": return getDetails(); case "id": return getId(); case "native_set_id": return getNativeSetId(); case "number_of_sites": return getNumberOfSites(); case "power_acentric": return getPowerAcentric(); case "power_centric": return getPowerCentric(); case "R_cullis_acentric": return getRCullisAcentric(); case "R_cullis_anomalous": return getRCullisAnomalous(); case "R_cullis_centric": return getRCullisCentric(); case "reflns_acentric": return getReflnsAcentric(); case "reflns_anomalous": return getReflnsAnomalous(); case "reflns_centric": return getReflnsCentric(); case "reflns_criteria": return getReflnsCriteria(); case "pdbx_R_kraut_centric": return getPdbxRKrautCentric(); case "pdbx_R_kraut_acentric": return getPdbxRKrautAcentric(); case "pdbx_R_kraut": return getPdbxRKraut(); case "pdbx_loc_centric": return getPdbxLocCentric(); case "pdbx_loc_acentric": return getPdbxLocAcentric(); case "pdbx_loc": return getPdbxLoc(); case "pdbx_fom_centric": return getPdbxFomCentric(); case "pdbx_fom_acentric": return getPdbxFomAcentric(); case "pdbx_fom": return getPdbxFom(); case "pdbx_power": return getPdbxPower(); case "pdbx_R_cullis": return getPdbxRCullis(); case "pdbx_reflns": return getPdbxReflns(); default: return new DelegatingColumn(column); } } /** * The lowest value for the interplanar spacings for the * reflection data used for this derivative. This is called the * highest resolution. * @return FloatColumn */ public FloatColumn getDResHigh() { return delegate.getColumn("d_res_high", DelegatingFloatColumn::new); } /** * The highest value for the interplanar spacings for the * reflection data used for this derivative. This is called the * lowest resolution. * @return FloatColumn */ public FloatColumn getDResLow() { return delegate.getColumn("d_res_low", DelegatingFloatColumn::new); } /** * The data set that was treated as the derivative in this * experiment. * * This data item is a pointer to _phasing_set.id in the * PHASING_SET category. * @return StrColumn */ public StrColumn getDerSetId() { return delegate.getColumn("der_set_id", DelegatingStrColumn::new); } /** * A description of special aspects of this derivative, its data, * its solution or its use in phasing. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } /** * The value of _phasing_MIR_der.id must uniquely identify * a record in the PHASING_MIR_DER list. * * Note that this item need not be a number; it can be any unique * identifier. * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * The data set that was treated as the native in this * experiment. * * This data item is a pointer to _phasing_set.id in the * PHASING_SET category. * @return StrColumn */ public StrColumn getNativeSetId() { return delegate.getColumn("native_set_id", DelegatingStrColumn::new); } /** * The number of heavy-atom sites in this derivative. * @return IntColumn */ public IntColumn getNumberOfSites() { return delegate.getColumn("number_of_sites", DelegatingIntColumn::new); } /** * The mean phasing power P for acentric reflections for this * derivative. * * sum|Fh~calc~^2^| * P = (----------------------------)^1/2^ * sum|Fph~obs~ - Fph~calc~|^2^ * * Fph~obs~ = the observed structure-factor amplitude of this * derivative * Fph~calc~ = the calculated structure-factor amplitude of this * derivative * Fh~calc~ = the calculated structure-factor amplitude from the * heavy-atom model * * sum is taken over the specified reflections * @return FloatColumn */ public FloatColumn getPowerAcentric() { return delegate.getColumn("power_acentric", DelegatingFloatColumn::new); } /** * The mean phasing power P for centric reflections for this * derivative. * * sum|Fh~calc~^2^| * P = (----------------------------)^1/2^ * sum|Fph~obs~ - Fph~calc~|^2^ * * Fph~obs~ = the observed structure-factor amplitude of the * derivative * Fph~calc~ = the calculated structure-factor amplitude of the * derivative * Fh~calc~ = the calculated structure-factor amplitude from the * heavy-atom model * * sum is taken over the specified reflections * @return FloatColumn */ public FloatColumn getPowerCentric() { return delegate.getColumn("power_centric", DelegatingFloatColumn::new); } /** * Residual factor R~cullis,acen~ for acentric reflections for this * derivative. * * The Cullis R factor was originally defined only for centric * reflections. It is, however, also a useful statistical * measure for acentric reflections, which is how it is used in * this data item. * * sum| |Fph~obs~ +/- Fp~obs~| - Fh~calc~ | * R~cullis,acen~ = ---------------------------------------- * sum|Fph~obs~ - Fp~obs~| * * Fp~obs~ = the observed structure-factor amplitude of the native * Fph~obs~ = the observed structure-factor amplitude of the * derivative * Fh~calc~ = the calculated structure-factor amplitude from the * heavy-atom model * * sum is taken over the specified reflections * * Ref: Cullis, A. F., Muirhead, H., Perutz, M. F., Rossmann, M. G. * & North, A. C. T. (1961). Proc. R. Soc. London Ser. A, * 265, 15-38. * @return FloatColumn */ public FloatColumn getRCullisAcentric() { return delegate.getColumn("R_cullis_acentric", DelegatingFloatColumn::new); } /** * Residual factor R~cullis,ano~ for anomalous reflections for this * derivative. * * The Cullis R factor was originally defined only for centric * reflections. It is, however, also a useful statistical * measure for anomalous reflections, which is how it is used in * this data item. * * This is tabulated for acentric terms. A value less than 1.0 * means there is some contribution to the phasing from the * anomalous data. * * sum |Fph+~obs~Fph-~obs~ - Fh+~calc~ - Fh-~calc~| * R~cullis,ano~ = ------------------------------------------------ * sum|Fph+~obs~ - Fph-~obs~| * * Fph+~obs~ = the observed positive Friedel structure-factor * amplitude for the derivative * Fph-~obs~ = the observed negative Friedel structure-factor * amplitude for the derivative * * Fh+~calc~ = the calculated positive Friedel structure-factor * amplitude from the heavy-atom model * Fh-~calc~ = the calculated negative Friedel structure-factor * amplitude from the heavy-atom model * * sum is taken over the specified reflections * * Ref: Cullis, A. F., Muirhead, H., Perutz, M. F., Rossmann, M. G. * & North, A. C. T. (1961). Proc. R. Soc. London Ser. A, * 265, 15-38. * @return FloatColumn */ public FloatColumn getRCullisAnomalous() { return delegate.getColumn("R_cullis_anomalous", DelegatingFloatColumn::new); } /** * Residual factor R~cullis~ for centric reflections for this * derivative. * * sum| |Fph~obs~ +/- Fp~obs~| - Fh~calc~ | * R~cullis~ = ---------------------------------------- * sum|Fph~obs~ - Fp~obs~| * * Fp~obs~ = the observed structure-factor amplitude of the native * Fph~obs~ = the observed structure-factor amplitude of the * derivative * Fh~calc~ = the calculated structure-factor amplitude from the * heavy-atom model * * sum is taken over the specified reflections * * Ref: Cullis, A. F., Muirhead, H., Perutz, M. F., Rossmann, M. G. * & North, A. C. T. (1961). Proc. R. Soc. London Ser. A, * 265, 15-38. * @return FloatColumn */ public FloatColumn getRCullisCentric() { return delegate.getColumn("R_cullis_centric", DelegatingFloatColumn::new); } /** * The number of acentric reflections used in phasing for this * derivative. * @return IntColumn */ public IntColumn getReflnsAcentric() { return delegate.getColumn("reflns_acentric", DelegatingIntColumn::new); } /** * The number of anomalous reflections used in phasing for this * derivative. * @return IntColumn */ public IntColumn getReflnsAnomalous() { return delegate.getColumn("reflns_anomalous", DelegatingIntColumn::new); } /** * The number of centric reflections used in phasing for this * derivative. * @return IntColumn */ public IntColumn getReflnsCentric() { return delegate.getColumn("reflns_centric", DelegatingIntColumn::new); } /** * Criteria used to limit the reflections used in the phasing * calculations. * @return StrColumn */ public StrColumn getReflnsCriteria() { return delegate.getColumn("reflns_criteria", DelegatingStrColumn::new); } /** * record R_kraut obtained from centric data for each derivative. * @return FloatColumn */ public FloatColumn getPdbxRKrautCentric() { return delegate.getColumn("pdbx_R_kraut_centric", DelegatingFloatColumn::new); } /** * record R_kraut obtained from acentric data for each derivative. * @return FloatColumn */ public FloatColumn getPdbxRKrautAcentric() { return delegate.getColumn("pdbx_R_kraut_acentric", DelegatingFloatColumn::new); } /** * record R_kraut obtained from all data data for each derivative. * @return FloatColumn */ public FloatColumn getPdbxRKraut() { return delegate.getColumn("pdbx_R_kraut", DelegatingFloatColumn::new); } /** * record lack of closure obtained from centric data for * each derivative. * @return FloatColumn */ public FloatColumn getPdbxLocCentric() { return delegate.getColumn("pdbx_loc_centric", DelegatingFloatColumn::new); } /** * record lack of closure obtained from acentric data for * each derivative. * @return FloatColumn */ public FloatColumn getPdbxLocAcentric() { return delegate.getColumn("pdbx_loc_acentric", DelegatingFloatColumn::new); } /** * record lack of closure obtained from all data for * each derivative. * @return FloatColumn */ public FloatColumn getPdbxLoc() { return delegate.getColumn("pdbx_loc", DelegatingFloatColumn::new); } /** * record figure of merit obtained from centric data for * each derivative. * @return FloatColumn */ public FloatColumn getPdbxFomCentric() { return delegate.getColumn("pdbx_fom_centric", DelegatingFloatColumn::new); } /** * record figure of merit obtained from acentric data for * each derivative. * @return FloatColumn */ public FloatColumn getPdbxFomAcentric() { return delegate.getColumn("pdbx_fom_acentric", DelegatingFloatColumn::new); } /** * record figure of merit obtained from all data for * each derivative. * @return FloatColumn */ public FloatColumn getPdbxFom() { return delegate.getColumn("pdbx_fom", DelegatingFloatColumn::new); } /** * record phasing power for each derivative. * @return FloatColumn */ public FloatColumn getPdbxPower() { return delegate.getColumn("pdbx_power", DelegatingFloatColumn::new); } /** * record R_cullis for each derivative. * @return FloatColumn */ public FloatColumn getPdbxRCullis() { return delegate.getColumn("pdbx_R_cullis", DelegatingFloatColumn::new); } /** * record number of reflections used for each derivative. * @return IntColumn */ public IntColumn getPdbxReflns() { return delegate.getColumn("pdbx_reflns", DelegatingIntColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PhasingMIRDerRefln.java000066400000000000000000000246161476632315300320560ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PHASING_MIR_DER_REFLN category record details * about the calculated structure factors obtained in an MIR * phasing experiment. * * This list may contain information from a number of different * derivatives; _phasing_MIR_der_refln.der_id indicates to which * derivative a given record corresponds. (A derivative in this * context does not necessarily equate with a data set; see the * definition of the PHASING_MIR_DER category for a * discussion of the meaning of derivative.) * * It is not necessary for the data items describing the measured * value of F to appear in this list, as they will be * given in the PHASING_SET_REFLN category. However, these * items can also be listed here for completeness. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PhasingMIRDerRefln extends DelegatingCategory { public PhasingMIRDerRefln(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "der_id": return getDerId(); case "F_calc": return getFCalc(); case "F_calc_au": return getFCalcAu(); case "F_meas": return getFMeas(); case "F_meas_au": return getFMeasAu(); case "F_meas_sigma": return getFMeasSigma(); case "F_meas_sigma_au": return getFMeasSigmaAu(); case "HL_A_iso": return getHLAIso(); case "HL_B_iso": return getHLBIso(); case "HL_C_iso": return getHLCIso(); case "HL_D_iso": return getHLDIso(); case "index_h": return getIndexH(); case "index_k": return getIndexK(); case "index_l": return getIndexL(); case "phase_calc": return getPhaseCalc(); case "set_id": return getSetId(); default: return new DelegatingColumn(column); } } /** * This data item is a pointer to _phasing_MIR_der.id in the * PHASING_MIR_DER category. * @return StrColumn */ public StrColumn getDerId() { return delegate.getColumn("der_id", DelegatingStrColumn::new); } /** * The calculated value of the structure factor for this derivative, * in electrons. * @return FloatColumn */ public FloatColumn getFCalc() { return delegate.getColumn("F_calc", DelegatingFloatColumn::new); } /** * The calculated value of the structure factor for this derivative, * in arbitrary units. * @return FloatColumn */ public FloatColumn getFCalcAu() { return delegate.getColumn("F_calc_au", DelegatingFloatColumn::new); } /** * The measured value of the structure factor for this derivative, * in electrons. * @return FloatColumn */ public FloatColumn getFMeas() { return delegate.getColumn("F_meas", DelegatingFloatColumn::new); } /** * The measured value of the structure factor for this derivative, * in arbitrary units. * @return FloatColumn */ public FloatColumn getFMeasAu() { return delegate.getColumn("F_meas_au", DelegatingFloatColumn::new); } /** * The standard uncertainty (estimated standard deviation) * of _phasing_MIR_der_refln.F_meas, in electrons. * @return FloatColumn */ public FloatColumn getFMeasSigma() { return delegate.getColumn("F_meas_sigma", DelegatingFloatColumn::new); } /** * The standard uncertainty (estimated standard deviation) * of _phasing_MIR_der_refln.F_meas_au, in arbitrary units. * @return FloatColumn */ public FloatColumn getFMeasSigmaAu() { return delegate.getColumn("F_meas_sigma_au", DelegatingFloatColumn::new); } /** * The isomorphous Hendrickson-Lattman coefficient A~iso~ for this * reflection for this derivative. * * -2.0 * (Fp~obs~^2^ + Fh~calc~^2^ - Fph~obs~^2^) * * Fp~obs~ * cos(alphah~calc~) * A~iso~ = ----------------------------------------------- * E^2^ * * E = (Fph~obs~ - Fp~obs~ - Fh~calc~)^2^ * for centric reflections * = [(Fph~obs~ - Fp~obs~) * 2^1/2^ - Fh~calc~]^2^ * for acentric reflections * * Fp~obs~ = the observed structure-factor amplitude of the * native * Fph~obs~ = the observed structure-factor amplitude of the * derivative * Fh~calc~ = the calculated structure-factor amplitude * from the heavy-atom model * alphah~calc~ = the calculated phase from the heavy-atom model * * This coefficient appears in the expression for the phase * probability of each isomorphous derivative: * * P~i~(alpha) = exp[k + A * cos(alpha) + B * sin(alpha) * + C * cos(2 * alpha) + D * sin(2 * alpha)] * * Ref: Hendrickson, W. A. & Lattman, E. E. (1970). Acta * Cryst. B26, 136-143. * @return FloatColumn */ public FloatColumn getHLAIso() { return delegate.getColumn("HL_A_iso", DelegatingFloatColumn::new); } /** * The isomorphous Hendrickson-Lattman coefficient B~iso~ for this * reflection for this derivative. * * -2.0 * (Fp~obs~^2^ + Fh~calc~^2^ - Fph~obs~^2^) * * Fp~obs~ * sin(alphah~calc~) * B~iso~ = ----------------------------------------------- * E^2^ * * E = (Fph~obs~ - Fp~obs~ - Fh~calc~)^2^ * for centric reflections * = [(Fph~obs~ - Fp~obs~) * 2^1/2^ - Fh~calc~]^2^ * for acentric reflections * * Fp~obs~ = the observed structure-factor amplitude of the * native * Fph~obs~ = the observed structure-factor amplitude of the * derivative * Fh~calc~ = the calculated structure-factor amplitude * from the heavy-atom model * alphah~calc~ = the phase calculated from the heavy-atom model * * This coefficient appears in the expression for the phase * probability of each isomorphous derivative: * * P~i~(alpha) = exp[k + A * cos(alpha) + B * sin(alpha) * + C * cos(2 * alpha) + D * sin(2 * alpha)] * * Ref: Hendrickson, W. A. & Lattman, E. E. (1970). Acta * Cryst. B26, 136-143. * @return FloatColumn */ public FloatColumn getHLBIso() { return delegate.getColumn("HL_B_iso", DelegatingFloatColumn::new); } /** * The isomorphous Hendrickson-Lattman coefficient C~iso~ for this * reflection for this derivative. * * -Fp~obs~^2^ * [sin(alphah~calc~)^2^ * - cos(alphah~calc~)^2^] * C~iso~ = ------------------------------------ * E^2^ * * E = (Fph~obs~ - Fp~obs~ - Fh~calc~)^2^ * for centric reflections * = [(Fph~obs~ - Fp~obs~) * 2^1/2^ - Fh~calc~]^2^ * for acentric reflections * * Fp~obs~ = the observed structure-factor amplitude of the * native * Fph~obs~ = the observed structure-factor amplitude of the * derivative * Fh~calc~ = the calculated structure-factor amplitude * from the heavy-atom model * alphah~calc~ = the phase calculated from the heavy-atom model * * This coefficient appears in the expression for the phase * probability of each isomorphous derivative: * * P~i~(alpha) = exp[k + A * cos(alpha) + B * sin(alpha) * + C * cos(2 * alpha) + D * sin(2 * alpha)] * * Ref: Hendrickson, W. A. & Lattman, E. E. (1970). Acta * Cryst. B26, 136-143. * @return FloatColumn */ public FloatColumn getHLCIso() { return delegate.getColumn("HL_C_iso", DelegatingFloatColumn::new); } /** * The isomorphous Hendrickson-Lattman coefficient D~iso~ for this * reflection for this derivative. * * -2.0 * Fp~obs~^2^ * sin(alphah~calc~)^2^ * * cos(alphah~calc~)^2^ * D~iso~ = ---------------------------------------- * E^2^ * * E = (Fph~obs~ - Fp~obs~ - Fh~calc~)^2^ * for centric reflections * = [(Fph~obs~ - Fp~obs~) * 2^1/2^ - Fh~calc~]^2^ * for acentric reflections * * Fp~obs~ = the observed structure-factor amplitude of the * native * Fph~obs~ = the observed structure-factor amplitude of the * derivative * Fh~calc~ = the calculated structure-factor amplitude * from the heavy-atom model * alphah~calc~ = the phase calculated from the heavy-atom model * * This coefficient appears in the expression for the phase * probability of each isomorphous derivative: * * P~i~(alpha) = exp[k + A * cos(alpha) + B * sin(alpha) * + C * cos(2 * alpha) + D * sin(2 * alpha)] * * Ref: Hendrickson, W. A. & Lattman, E. E. (1970). Acta * Cryst. B26, 136-143. * @return FloatColumn */ public FloatColumn getHLDIso() { return delegate.getColumn("HL_D_iso", DelegatingFloatColumn::new); } /** * Miller index h for this reflection for this derivative. * @return IntColumn */ public IntColumn getIndexH() { return delegate.getColumn("index_h", DelegatingIntColumn::new); } /** * Miller index k for this reflection for this derivative. * @return IntColumn */ public IntColumn getIndexK() { return delegate.getColumn("index_k", DelegatingIntColumn::new); } /** * Miller index l for this reflection for this derivative. * @return IntColumn */ public IntColumn getIndexL() { return delegate.getColumn("index_l", DelegatingIntColumn::new); } /** * The calculated value of the structure-factor phase based on the * heavy-atom model for this derivative in degrees. * @return FloatColumn */ public FloatColumn getPhaseCalc() { return delegate.getColumn("phase_calc", DelegatingFloatColumn::new); } /** * This data item is a pointer to _phasing_set.id in the * PHASING_SET category. * @return StrColumn */ public StrColumn getSetId() { return delegate.getColumn("set_id", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PhasingMIRDerShell.java000066400000000000000000000261701476632315300320540ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PHASING_MIR_DER_SHELL category record * statistics, broken down into shells of resolution, for an MIR * phasing experiment. * * This list may contain information from a number of different * derivatives; _phasing_MIR_der_shell.der_id indicates to which * derivative a given record corresponds. (A derivative in this * context does not necessarily equate with a data set; see the * definition of the PHASING_MIR_DER category for a * discussion of the meaning of derivative.) */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PhasingMIRDerShell extends DelegatingCategory { public PhasingMIRDerShell(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "d_res_high": return getDResHigh(); case "d_res_low": return getDResLow(); case "der_id": return getDerId(); case "fom": return getFom(); case "ha_ampl": return getHaAmpl(); case "loc": return getLoc(); case "phase": return getPhase(); case "power": return getPower(); case "R_cullis": return getRCullis(); case "R_kraut": return getRKraut(); case "reflns": return getReflns(); case "pdbx_R_cullis_centric": return getPdbxRCullisCentric(); case "pdbx_R_cullis_acentric": return getPdbxRCullisAcentric(); case "pdbx_R_kraut_centric": return getPdbxRKrautCentric(); case "pdbx_R_kraut_acentric": return getPdbxRKrautAcentric(); case "pdbx_loc_centric": return getPdbxLocCentric(); case "pdbx_loc_acentric": return getPdbxLocAcentric(); case "pdbx_power_centric": return getPdbxPowerCentric(); case "pdbx_power_acentric": return getPdbxPowerAcentric(); case "pdbx_fom_centric": return getPdbxFomCentric(); case "pdbx_fom_acentric": return getPdbxFomAcentric(); case "pdbx_reflns_centric": return getPdbxReflnsCentric(); case "pdbx_reflns_acentric": return getPdbxReflnsAcentric(); default: return new DelegatingColumn(column); } } /** * The lowest value for the interplanar spacings for the * reflection data for this derivative in this shell. This is called * the highest resolution. * @return FloatColumn */ public FloatColumn getDResHigh() { return delegate.getColumn("d_res_high", DelegatingFloatColumn::new); } /** * The highest value for the interplanar spacings for the * reflection data for this derivative in this shell. This is called * the lowest resolution. * @return FloatColumn */ public FloatColumn getDResLow() { return delegate.getColumn("d_res_low", DelegatingFloatColumn::new); } /** * This data item is a pointer to _phasing_MIR_der.id in the * PHASING_MIR_DER category. * @return StrColumn */ public StrColumn getDerId() { return delegate.getColumn("der_id", DelegatingStrColumn::new); } /** * The mean value of the figure of merit m for reflections for this * derivative in this shell. * * int P~alpha~ exp(i*alpha) dalpha * m = -------------------------------- * int P~alpha~ dalpha * * P~alpha~ = the probability that the phase angle alpha is correct * * int is taken over the range alpha = 0 to 2 pi. * @return FloatColumn */ public FloatColumn getFom() { return delegate.getColumn("fom", DelegatingFloatColumn::new); } /** * The mean heavy-atom amplitude for reflections for this * derivative in this shell. * @return FloatColumn */ public FloatColumn getHaAmpl() { return delegate.getColumn("ha_ampl", DelegatingFloatColumn::new); } /** * The mean lack-of-closure error loc for reflections for this * derivative in this shell. * * loc = sum|Fph~obs~ - Fph~calc~| * * Fph~obs~ = the observed structure-factor amplitude of the * derivative * Fph~calc~ = the calculated structure-factor amplitude of the * derivative * * sum is taken over the specified reflections * @return FloatColumn */ public FloatColumn getLoc() { return delegate.getColumn("loc", DelegatingFloatColumn::new); } /** * The mean of the phase values for reflections for this * derivative in this shell. * @return FloatColumn */ public FloatColumn getPhase() { return delegate.getColumn("phase", DelegatingFloatColumn::new); } /** * The mean phasing power P for reflections for this derivative * in this shell. * * sum|Fh~calc~^2^| * P = (----------------------------)^1/2^ * sum|Fph~obs~ - Fph~calc~|^2^ * * Fph~obs~ = the observed structure-factor amplitude of the * derivative * Fph~calc~ = the calculated structure-factor amplitude of the * derivative * Fh~calc~ = the calculated structure-factor amplitude from the * heavy-atom model * * sum is taken over the specified reflections * @return FloatColumn */ public FloatColumn getPower() { return delegate.getColumn("power", DelegatingFloatColumn::new); } /** * Residual factor R~cullis~ for centric reflections for this * derivative in this shell. * * sum| |Fph~obs~ +/- Fp~obs~| - Fh~calc~ | * R~cullis~ = ---------------------------------------- * sum|Fph~obs~ - Fp~obs~| * * Fp~obs~ = the observed structure-factor amplitude of the native * Fph~obs~ = the observed structure-factor amplitude of the * derivative * Fh~calc~ = the calculated structure-factor amplitude from the * heavy-atom model * * sum is taken over the specified reflections * * Ref: Cullis, A. F., Muirhead, H., Perutz, M. F., Rossmann, M. G. * & North, A. C. T. (1961). Proc. R. Soc. London Ser. A, * 265, 15-38. * @return FloatColumn */ public FloatColumn getRCullis() { return delegate.getColumn("R_cullis", DelegatingFloatColumn::new); } /** * Residual factor R~kraut~ for general reflections for this * derivative in this shell. * * sum|Fph~obs~ - Fph~calc~| * R~kraut~ = ------------------------- * sum|Fph~obs~| * * Fph~obs~ = the observed structure-factor amplitude of the * derivative * Fph~calc~ = the calculated structure-factor amplitude of the * derivative * * sum is taken over the specified reflections * * Ref: Kraut, J., Sieker, L. C., High, D. F. & Freer, S. T. * (1962). Proc. Natl Acad. Sci. USA, 48, 1417-1424. * @return FloatColumn */ public FloatColumn getRKraut() { return delegate.getColumn("R_kraut", DelegatingFloatColumn::new); } /** * The number of reflections in this shell. * @return IntColumn */ public IntColumn getReflns() { return delegate.getColumn("reflns", DelegatingIntColumn::new); } /** * record R Cullis obtained from centric data for each * derivative, but broken into resolution shells * @return FloatColumn */ public FloatColumn getPdbxRCullisCentric() { return delegate.getColumn("pdbx_R_cullis_centric", DelegatingFloatColumn::new); } /** * record R Cullis obtained from acentric data for each * derivative, but broken into resolution shells * @return FloatColumn */ public FloatColumn getPdbxRCullisAcentric() { return delegate.getColumn("pdbx_R_cullis_acentric", DelegatingFloatColumn::new); } /** * record R Kraut obtained from centric data for each * derivative, but broken into resolution shells * @return FloatColumn */ public FloatColumn getPdbxRKrautCentric() { return delegate.getColumn("pdbx_R_kraut_centric", DelegatingFloatColumn::new); } /** * record R Kraut obtained from acentric data for each * derivative, but broken into resolution shells * @return FloatColumn */ public FloatColumn getPdbxRKrautAcentric() { return delegate.getColumn("pdbx_R_kraut_acentric", DelegatingFloatColumn::new); } /** * record lack of closure obtained from centric data for each * derivative, but broken into resolution shells * @return FloatColumn */ public FloatColumn getPdbxLocCentric() { return delegate.getColumn("pdbx_loc_centric", DelegatingFloatColumn::new); } /** * record lack of closure obtained from acentric data for each * derivative, but broken into resolution shells * @return FloatColumn */ public FloatColumn getPdbxLocAcentric() { return delegate.getColumn("pdbx_loc_acentric", DelegatingFloatColumn::new); } /** * record phasing power obtained from centric data for each * derivative, but broken into resolution shells * @return FloatColumn */ public FloatColumn getPdbxPowerCentric() { return delegate.getColumn("pdbx_power_centric", DelegatingFloatColumn::new); } /** * record phasing power obtained from acentric data for each * derivative, but broken into resolution shells * @return FloatColumn */ public FloatColumn getPdbxPowerAcentric() { return delegate.getColumn("pdbx_power_acentric", DelegatingFloatColumn::new); } /** * record figure of merit obtained from centric data for each * derivative, but broken into resolution shells * @return FloatColumn */ public FloatColumn getPdbxFomCentric() { return delegate.getColumn("pdbx_fom_centric", DelegatingFloatColumn::new); } /** * record figure of merit obtained from acentric data for each * derivative, but broken into resolution shells * @return FloatColumn */ public FloatColumn getPdbxFomAcentric() { return delegate.getColumn("pdbx_fom_acentric", DelegatingFloatColumn::new); } /** * record number of centric reflections used for phasing for each * derivative, but broken into resolution shells * @return FloatColumn */ public FloatColumn getPdbxReflnsCentric() { return delegate.getColumn("pdbx_reflns_centric", DelegatingFloatColumn::new); } /** * record number of acentric reflections used for phasing for each * derivative, but broken into resolution shells * @return IntColumn */ public IntColumn getPdbxReflnsAcentric() { return delegate.getColumn("pdbx_reflns_acentric", DelegatingIntColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PhasingMIRDerSite.java000066400000000000000000000236571476632315300317200ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PHASING_MIR_DER_SITE category record details * about the heavy-atom sites in an MIR phasing experiment. * * This list may contain information from a number of different * derivatives; _phasing_MIR_der_site.der_id indicates to which * derivative a given record corresponds. (A derivative in this * context does not necessarily equate with a data set; see the * definition of the PHASING_MIR_DER category for a * discussion of the meaning of derivative.) */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PhasingMIRDerSite extends DelegatingCategory { public PhasingMIRDerSite(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "atom_type_symbol": return getAtomTypeSymbol(); case "B_iso": return getBIso(); case "B_iso_esd": return getBIsoEsd(); case "Cartn_x": return getCartnX(); case "Cartn_x_esd": return getCartnXEsd(); case "Cartn_y": return getCartnY(); case "Cartn_y_esd": return getCartnYEsd(); case "Cartn_z": return getCartnZ(); case "Cartn_z_esd": return getCartnZEsd(); case "der_id": return getDerId(); case "details": return getDetails(); case "fract_x": return getFractX(); case "fract_x_esd": return getFractXEsd(); case "fract_y": return getFractY(); case "fract_y_esd": return getFractYEsd(); case "fract_z": return getFractZ(); case "fract_z_esd": return getFractZEsd(); case "id": return getId(); case "occupancy": return getOccupancy(); case "occupancy_anom": return getOccupancyAnom(); case "occupancy_anom_su": return getOccupancyAnomSu(); case "occupancy_iso": return getOccupancyIso(); case "occupancy_iso_su": return getOccupancyIsoSu(); default: return new DelegatingColumn(column); } } /** * This data item is a pointer to _atom_type.symbol in the * ATOM_TYPE category. * * The scattering factors referenced via this data item should be * those used in the refinement of the heavy-atom data; in some * cases this is the scattering factor for the single heavy * atom, in other cases these are the scattering factors for an * atomic cluster. * @return StrColumn */ public StrColumn getAtomTypeSymbol() { return delegate.getColumn("atom_type_symbol", DelegatingStrColumn::new); } /** * Isotropic displacement parameter for this heavy-atom site in this * derivative. * @return FloatColumn */ public FloatColumn getBIso() { return delegate.getColumn("B_iso", DelegatingFloatColumn::new); } /** * The standard uncertainty (estimated standard deviation) * of _phasing_MIR_der_site.B_iso. * @return FloatColumn */ public FloatColumn getBIsoEsd() { return delegate.getColumn("B_iso_esd", DelegatingFloatColumn::new); } /** * The x coordinate of this heavy-atom position in this derivative * specified as orthogonal angstroms. The orthogonal Cartesian axes * are related to the cell axes as specified by the description * given in _atom_sites.Cartn_transform_axes. * @return FloatColumn */ public FloatColumn getCartnX() { return delegate.getColumn("Cartn_x", DelegatingFloatColumn::new); } /** * The standard uncertainty (estimated standard deviation) * of _phasing_MIR_der_site.Cartn_x. * @return FloatColumn */ public FloatColumn getCartnXEsd() { return delegate.getColumn("Cartn_x_esd", DelegatingFloatColumn::new); } /** * The y coordinate of this heavy-atom position in this derivative * specified as orthogonal angstroms. The orthogonal Cartesian axes * are related to the cell axes as specified by the description * given in _atom_sites.Cartn_transform_axes. * @return FloatColumn */ public FloatColumn getCartnY() { return delegate.getColumn("Cartn_y", DelegatingFloatColumn::new); } /** * The standard uncertainty (estimated standard deviation) * of _phasing_MIR_der_site.Cartn_y. * @return FloatColumn */ public FloatColumn getCartnYEsd() { return delegate.getColumn("Cartn_y_esd", DelegatingFloatColumn::new); } /** * The z coordinate of this heavy-atom position in this derivative * specified as orthogonal angstroms. The orthogonal Cartesian axes * are related to the cell axes as specified by the description * given in _atom_sites.Cartn_transform_axes. * @return FloatColumn */ public FloatColumn getCartnZ() { return delegate.getColumn("Cartn_z", DelegatingFloatColumn::new); } /** * The standard uncertainty (estimated standard deviation) * of _phasing_MIR_der_site.Cartn_z. * @return FloatColumn */ public FloatColumn getCartnZEsd() { return delegate.getColumn("Cartn_z_esd", DelegatingFloatColumn::new); } /** * This data item is a pointer to _phasing_MIR_der.id in the * PHASING_MIR_DER category. * @return StrColumn */ public StrColumn getDerId() { return delegate.getColumn("der_id", DelegatingStrColumn::new); } /** * A description of special aspects of the derivative site. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } /** * The x coordinate of this heavy-atom position in this derivative * specified as a fraction of _cell.length_a. * @return FloatColumn */ public FloatColumn getFractX() { return delegate.getColumn("fract_x", DelegatingFloatColumn::new); } /** * The standard uncertainty (estimated standard deviation) * of _phasing_MIR_der_site.fract_x. * @return FloatColumn */ public FloatColumn getFractXEsd() { return delegate.getColumn("fract_x_esd", DelegatingFloatColumn::new); } /** * The y coordinate of this heavy-atom position in this derivative * specified as a fraction of _cell.length_b. * @return FloatColumn */ public FloatColumn getFractY() { return delegate.getColumn("fract_y", DelegatingFloatColumn::new); } /** * The standard uncertainty (estimated standard deviation) * of _phasing_MIR_der_site.fract_y. * @return FloatColumn */ public FloatColumn getFractYEsd() { return delegate.getColumn("fract_y_esd", DelegatingFloatColumn::new); } /** * The z coordinate of this heavy-atom position in this derivative * specified as a fraction of _cell.length_c. * @return FloatColumn */ public FloatColumn getFractZ() { return delegate.getColumn("fract_z", DelegatingFloatColumn::new); } /** * The standard uncertainty (estimated standard deviation) * of _phasing_MIR_der_site.fract_z. * @return FloatColumn */ public FloatColumn getFractZEsd() { return delegate.getColumn("fract_z_esd", DelegatingFloatColumn::new); } /** * The value of _phasing_MIR_der_site.id must uniquely identify each * site in each derivative in the PHASING_MIR_DER_SITE list. * * The atom identifiers need not be unique over all sites in all * derivatives; they need only be unique for each site in each * derivative. * * Note that this item need not be a number; it can be any unique * identifier. * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * The fraction of the atom type present at this heavy-atom site * in a given derivative. The sum of the occupancies of all the * atom types at this site may not significantly exceed 1.0 unless * it is a dummy site. * @return FloatColumn */ public FloatColumn getOccupancy() { return delegate.getColumn("occupancy", DelegatingFloatColumn::new); } /** * The relative anomalous occupancy of the atom type * present at this heavy-atom site in a given derivative. * This atom occupancy will probably be on an arbitrary scale. * @return FloatColumn */ public FloatColumn getOccupancyAnom() { return delegate.getColumn("occupancy_anom", DelegatingFloatColumn::new); } /** * The standard uncertainty (estimated standard deviation) of * _phasing_MIR_der_site.occupancy_anom. * @return FloatColumn */ public FloatColumn getOccupancyAnomSu() { return delegate.getColumn("occupancy_anom_su", DelegatingFloatColumn::new); } /** * The relative real isotropic occupancy of the atom type * present at this heavy-atom site in a given derivative. * This atom occupancy will probably be on an arbitrary scale. * @return FloatColumn */ public FloatColumn getOccupancyIso() { return delegate.getColumn("occupancy_iso", DelegatingFloatColumn::new); } /** * The standard uncertainty (estimated standard deviation) of * _phasing_MIR_der_site.occupancy_iso. * @return FloatColumn */ public FloatColumn getOccupancyIsoSu() { return delegate.getColumn("occupancy_iso_su", DelegatingFloatColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PhasingMIRShell.java000066400000000000000000000253231476632315300314200ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PHASING_MIR_SHELL category record statistics * for an isomorphous replacement phasing experiment.broken * down into shells of resolution. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PhasingMIRShell extends DelegatingCategory { public PhasingMIRShell(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "d_res_high": return getDResHigh(); case "d_res_low": return getDResLow(); case "FOM": return getFOM(); case "FOM_acentric": return getFOMAcentric(); case "FOM_centric": return getFOMCentric(); case "loc": return getLoc(); case "mean_phase": return getMeanPhase(); case "power": return getPower(); case "R_cullis": return getRCullis(); case "R_kraut": return getRKraut(); case "reflns": return getReflns(); case "reflns_acentric": return getReflnsAcentric(); case "reflns_anomalous": return getReflnsAnomalous(); case "reflns_centric": return getReflnsCentric(); case "pdbx_loc_centric": return getPdbxLocCentric(); case "pdbx_loc_acentric": return getPdbxLocAcentric(); case "pdbx_power_centric": return getPdbxPowerCentric(); case "pdbx_power_acentric": return getPdbxPowerAcentric(); case "pdbx_R_kraut_centric": return getPdbxRKrautCentric(); case "pdbx_R_kraut_acentric": return getPdbxRKrautAcentric(); case "pdbx_R_cullis_centric": return getPdbxRCullisCentric(); case "pdbx_R_cullis_acentric": return getPdbxRCullisAcentric(); default: return new DelegatingColumn(column); } } /** * The lowest value for the interplanar spacings for the * reflection data in this shell. This is called the highest * resolution. Note that the resolution limits of shells in * the items _phasing_MIR_shell.d_res_high and * _phasing_MIR_shell.d_res_low are independent of the resolution * limits of shells in the items _reflns_shell.d_res_high and * _reflns_shell.d_res_low. * @return FloatColumn */ public FloatColumn getDResHigh() { return delegate.getColumn("d_res_high", DelegatingFloatColumn::new); } /** * The highest value for the interplanar spacings for the * reflection data in this shell. This is called the lowest * resolution. Note that the resolution limits of shells in the * items _phasing_MIR_shell.d_res_high and * _phasing_MIR_shell.d_res_low are independent of the resolution * limits of shells in the items _reflns_shell.d_res_high and * _reflns_shell.d_res_low. * @return FloatColumn */ public FloatColumn getDResLow() { return delegate.getColumn("d_res_low", DelegatingFloatColumn::new); } /** * The mean value of the figure of merit m for reflections in this * shell. * * int P~alpha~ exp(i*alpha) dalpha * m = -------------------------------- * int P~alpha~ dalpha * * P~alpha~ = the probability that the phase angle alpha is correct * * the integral is taken over the range alpha = 0 to 2 pi. * @return FloatColumn */ public FloatColumn getFOM() { return delegate.getColumn("FOM", DelegatingFloatColumn::new); } /** * The mean value of the figure of merit m for acentric reflections * in this shell. * * int P~alpha~ exp(i*alpha) dalpha * m = -------------------------------- * int P~alpha~ dalpha * * P~a~ = the probability that the phase angle a is correct * * the integral is taken over the range alpha = 0 to 2 pi. * @return FloatColumn */ public FloatColumn getFOMAcentric() { return delegate.getColumn("FOM_acentric", DelegatingFloatColumn::new); } /** * The mean value of the figure of merit m for centric reflections * in this shell. * * int P~alpha~ exp(i*alpha) dalpha * m = -------------------------------- * int P~alpha~ dalpha * * P~a~ = the probability that the phase angle a is correct * * the integral is taken over the range alpha = 0 to 2 pi. * @return FloatColumn */ public FloatColumn getFOMCentric() { return delegate.getColumn("FOM_centric", DelegatingFloatColumn::new); } /** * The mean lack-of-closure error loc for reflections in this shell. * * loc = sum|Fph~obs~ - Fph~calc~| * * Fph~obs~ = the observed structure-factor amplitude of the * derivative * Fph~calc~ = the calculated structure-factor amplitude of the * derivative * * sum is taken over the specified reflections * @return FloatColumn */ public FloatColumn getLoc() { return delegate.getColumn("loc", DelegatingFloatColumn::new); } /** * The mean of the phase values for all reflections in this shell. * @return FloatColumn */ public FloatColumn getMeanPhase() { return delegate.getColumn("mean_phase", DelegatingFloatColumn::new); } /** * The mean phasing power P for reflections in this shell. * * sum|Fh~calc~^2^| * P = (----------------------------)^1/2^ * sum|Fph~obs~ - Fph~calc~|^2^ * * Fph~obs~ = the observed structure-factor amplitude of the * derivative * Fph~calc~ = the calculated structure-factor amplitude of the * derivative * Fh~calc~ = the calculated structure-factor amplitude from the * heavy-atom model * * sum is taken over the specified reflections * @return FloatColumn */ public FloatColumn getPower() { return delegate.getColumn("power", DelegatingFloatColumn::new); } /** * Residual factor R~cullis~ for centric reflections in this shell. * * sum| |Fph~obs~ +/- Fp~obs~| - Fh~calc~ | * R~cullis~ = ---------------------------------------- * sum|Fph~obs~ - Fp~obs~| * * Fp~obs~ = the observed structure-factor amplitude of the native * Fph~obs~ = the observed structure-factor amplitude of the * derivative * Fh~calc~ = the calculated structure-factor amplitude from the * heavy-atom model * * sum is taken over the specified reflections * * Ref: Cullis, A. F., Muirhead, H., Perutz, M. F., Rossmann, M. G. * & North, A. C. T. (1961). Proc. R. Soc. London Ser. A, * 265, 15-38. * @return FloatColumn */ public FloatColumn getRCullis() { return delegate.getColumn("R_cullis", DelegatingFloatColumn::new); } /** * Residual factor R~kraut~ for general reflections in this shell. * * sum|Fph~obs~ - Fph~calc~| * R~kraut~ = ------------------------- * sum|Fph~obs~| * * Fph~obs~ = the observed structure-factor amplitude of the * derivative * Fph~calc~ = the calculated structure-factor amplitude of the * derivative * * sum is taken over the specified reflections * * Ref: Kraut, J., Sieker, L. C., High, D. F. & Freer, S. T. * (1962). Proc. Natl Acad. Sci. USA, 48, 1417-1424. * @return FloatColumn */ public FloatColumn getRKraut() { return delegate.getColumn("R_kraut", DelegatingFloatColumn::new); } /** * The number of reflections in this shell. * @return IntColumn */ public IntColumn getReflns() { return delegate.getColumn("reflns", DelegatingIntColumn::new); } /** * The number of acentric reflections in this shell. * @return IntColumn */ public IntColumn getReflnsAcentric() { return delegate.getColumn("reflns_acentric", DelegatingIntColumn::new); } /** * The number of anomalous reflections in this shell. * @return IntColumn */ public IntColumn getReflnsAnomalous() { return delegate.getColumn("reflns_anomalous", DelegatingIntColumn::new); } /** * The number of centric reflections in this shell. * @return IntColumn */ public IntColumn getReflnsCentric() { return delegate.getColumn("reflns_centric", DelegatingIntColumn::new); } /** * record lack of closure from centric reflection for each shell. * @return FloatColumn */ public FloatColumn getPdbxLocCentric() { return delegate.getColumn("pdbx_loc_centric", DelegatingFloatColumn::new); } /** * record lack of closure from acentric reflection for each shell. * @return FloatColumn */ public FloatColumn getPdbxLocAcentric() { return delegate.getColumn("pdbx_loc_acentric", DelegatingFloatColumn::new); } /** * record phasing power from centric reflection for each shell. * @return FloatColumn */ public FloatColumn getPdbxPowerCentric() { return delegate.getColumn("pdbx_power_centric", DelegatingFloatColumn::new); } /** * record phasing power from acentric reflection for each shell. * @return FloatColumn */ public FloatColumn getPdbxPowerAcentric() { return delegate.getColumn("pdbx_power_acentric", DelegatingFloatColumn::new); } /** * record R_Kraut from from centric reflection for each shell. * @return FloatColumn */ public FloatColumn getPdbxRKrautCentric() { return delegate.getColumn("pdbx_R_kraut_centric", DelegatingFloatColumn::new); } /** * record R_kraut from from acentric reflection for each shell. * @return FloatColumn */ public FloatColumn getPdbxRKrautAcentric() { return delegate.getColumn("pdbx_R_kraut_acentric", DelegatingFloatColumn::new); } /** * record R_Cullis from from centric reflection for each shell. * @return FloatColumn */ public FloatColumn getPdbxRCullisCentric() { return delegate.getColumn("pdbx_R_cullis_centric", DelegatingFloatColumn::new); } /** * record R_Cullis from from acentric reflection for each shell. * @return FloatColumn */ public FloatColumn getPdbxRCullisAcentric() { return delegate.getColumn("pdbx_R_cullis_acentric", DelegatingFloatColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PhasingSet.java000066400000000000000000000153041476632315300305320ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PHASING_SET category record details about * the data sets used in a phasing experiment. A given data set * may be used in a number of different ways; for instance, a * single data set could be used both as an isomorphous derivative * and as a component of a multiple-wavelength calculation. This * category establishes identifiers for each data set and permits * the archiving of a subset of experimental information for each * data set (cell constants, wavelength, temperature etc.). * * This and related categories of data items are provided so that * derivative intensity and phase information can be stored in * the same data block as the information for the refined * structure. * * If all the possible experimental information for each data * set (raw data sets, crystal growth conditions etc.) is to be * archived, these data items should be recorded in a separate * data block. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PhasingSet extends DelegatingCategory { public PhasingSet(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "cell_angle_alpha": return getCellAngleAlpha(); case "cell_angle_beta": return getCellAngleBeta(); case "cell_angle_gamma": return getCellAngleGamma(); case "cell_length_a": return getCellLengthA(); case "cell_length_b": return getCellLengthB(); case "cell_length_c": return getCellLengthC(); case "detector_specific": return getDetectorSpecific(); case "detector_type": return getDetectorType(); case "id": return getId(); case "radiation_source_specific": return getRadiationSourceSpecific(); case "radiation_wavelength": return getRadiationWavelength(); case "temp": return getTemp(); case "pdbx_temp_details": return getPdbxTempDetails(); case "pdbx_d_res_high": return getPdbxDResHigh(); case "pdbx_d_res_low": return getPdbxDResLow(); default: return new DelegatingColumn(column); } } /** * Unit-cell angle alpha for this data set in degrees. * @return FloatColumn */ public FloatColumn getCellAngleAlpha() { return delegate.getColumn("cell_angle_alpha", DelegatingFloatColumn::new); } /** * Unit-cell angle beta for this data set in degrees. * @return FloatColumn */ public FloatColumn getCellAngleBeta() { return delegate.getColumn("cell_angle_beta", DelegatingFloatColumn::new); } /** * Unit-cell angle gamma for this data set in degrees. * @return FloatColumn */ public FloatColumn getCellAngleGamma() { return delegate.getColumn("cell_angle_gamma", DelegatingFloatColumn::new); } /** * Unit-cell length a for this data set in angstroms. * @return FloatColumn */ public FloatColumn getCellLengthA() { return delegate.getColumn("cell_length_a", DelegatingFloatColumn::new); } /** * Unit-cell length b for this data set in angstroms. * @return FloatColumn */ public FloatColumn getCellLengthB() { return delegate.getColumn("cell_length_b", DelegatingFloatColumn::new); } /** * Unit-cell length c for this data set in angstroms. * @return FloatColumn */ public FloatColumn getCellLengthC() { return delegate.getColumn("cell_length_c", DelegatingFloatColumn::new); } /** * The particular radiation detector. In general, this will be a * manufacturer, description, model number or some combination of * these. * @return StrColumn */ public StrColumn getDetectorSpecific() { return delegate.getColumn("detector_specific", DelegatingStrColumn::new); } /** * The general class of the radiation detector. * @return StrColumn */ public StrColumn getDetectorType() { return delegate.getColumn("detector_type", DelegatingStrColumn::new); } /** * The value of _phasing_set.id must uniquely identify * a record in the PHASING_SET list. * * Note that this item need not be a number; it can be any unique * identifier. * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * The particular source of radiation. In general, this will be a * manufacturer, description, or model number (or some combination * of these) for laboratory sources and an institution name and * beamline name for synchrotron sources. * @return StrColumn */ public StrColumn getRadiationSourceSpecific() { return delegate.getColumn("radiation_source_specific", DelegatingStrColumn::new); } /** * The mean wavelength of the radiation used to measure this * data set. * @return FloatColumn */ public FloatColumn getRadiationWavelength() { return delegate.getColumn("radiation_wavelength", DelegatingFloatColumn::new); } /** * The temperature in kelvins at which the data set was * measured. * @return FloatColumn */ public FloatColumn getTemp() { return delegate.getColumn("temp", DelegatingFloatColumn::new); } /** * The value of _phasing_set.pdbx_temp_details describes any * special details about the data collection temperature * for this phasing data set. * @return StrColumn */ public StrColumn getPdbxTempDetails() { return delegate.getColumn("pdbx_temp_details", DelegatingStrColumn::new); } /** * The smallest value in angstroms for the interplanar spacings * for the reflections in this shell. This is called the highest * resolution. * @return FloatColumn */ public FloatColumn getPdbxDResHigh() { return delegate.getColumn("pdbx_d_res_high", DelegatingFloatColumn::new); } /** * The highest value in angstroms for the interplanar spacings * for the reflections in this shell. This is called the lowest * resolution. * @return FloatColumn */ public FloatColumn getPdbxDResLow() { return delegate.getColumn("pdbx_d_res_low", DelegatingFloatColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PhasingSetRefln.java000066400000000000000000000064731476632315300315300ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PHASING_SET_REFLN category record the values * of the measured structure factors used in a phasing experiment. * This list may contain information from a number of different * data sets; _phasing_set_refln.set_id indicates the data set * to which a given record corresponds. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PhasingSetRefln extends DelegatingCategory { public PhasingSetRefln(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "set_id": return getSetId(); case "F_meas": return getFMeas(); case "F_meas_au": return getFMeasAu(); case "F_meas_sigma": return getFMeasSigma(); case "F_meas_sigma_au": return getFMeasSigmaAu(); case "index_h": return getIndexH(); case "index_k": return getIndexK(); case "index_l": return getIndexL(); default: return new DelegatingColumn(column); } } /** * This data item is a pointer to _phasing_set.id in the * PHASING_SET category. * @return StrColumn */ public StrColumn getSetId() { return delegate.getColumn("set_id", DelegatingStrColumn::new); } /** * The measured value of the structure factor for this reflection * in this data set in electrons. * @return FloatColumn */ public FloatColumn getFMeas() { return delegate.getColumn("F_meas", DelegatingFloatColumn::new); } /** * The measured value of the structure factor for this reflection * in this data set in arbitrary units. * @return FloatColumn */ public FloatColumn getFMeasAu() { return delegate.getColumn("F_meas_au", DelegatingFloatColumn::new); } /** * The standard uncertainty (estimated standard deviation) * of _phasing_set_refln.F_meas in electrons. * @return FloatColumn */ public FloatColumn getFMeasSigma() { return delegate.getColumn("F_meas_sigma", DelegatingFloatColumn::new); } /** * The standard uncertainty (estimated standard deviation) * of _phasing_set_refln.F_meas_au in arbitrary units. * @return FloatColumn */ public FloatColumn getFMeasSigmaAu() { return delegate.getColumn("F_meas_sigma_au", DelegatingFloatColumn::new); } /** * Miller index h of this reflection in this data set. * @return IntColumn */ public IntColumn getIndexH() { return delegate.getColumn("index_h", DelegatingIntColumn::new); } /** * Miller index k of this reflection in this data set. * @return IntColumn */ public IntColumn getIndexK() { return delegate.getColumn("index_k", DelegatingIntColumn::new); } /** * Miller index l of this reflection in this data set. * @return IntColumn */ public IntColumn getIndexL() { return delegate.getColumn("index_l", DelegatingIntColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/Publ.java000066400000000000000000000333031476632315300273660ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PUBL category are used when submitting a * manuscript for publication. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class Publ extends DelegatingCategory { public Publ(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "entry_id": return getEntryId(); case "contact_author": return getContactAuthor(); case "contact_author_address": return getContactAuthorAddress(); case "contact_author_email": return getContactAuthorEmail(); case "contact_author_fax": return getContactAuthorFax(); case "contact_author_name": return getContactAuthorName(); case "contact_author_phone": return getContactAuthorPhone(); case "contact_letter": return getContactLetter(); case "manuscript_creation": return getManuscriptCreation(); case "manuscript_processed": return getManuscriptProcessed(); case "manuscript_text": return getManuscriptText(); case "requested_category": return getRequestedCategory(); case "requested_coeditor_name": return getRequestedCoeditorName(); case "requested_journal": return getRequestedJournal(); case "section_abstract": return getSectionAbstract(); case "section_acknowledgements": return getSectionAcknowledgements(); case "section_comment": return getSectionComment(); case "section_discussion": return getSectionDiscussion(); case "section_experimental": return getSectionExperimental(); case "section_exptl_prep": return getSectionExptlPrep(); case "section_exptl_refinement": return getSectionExptlRefinement(); case "section_exptl_solution": return getSectionExptlSolution(); case "section_figure_captions": return getSectionFigureCaptions(); case "section_introduction": return getSectionIntroduction(); case "section_references": return getSectionReferences(); case "section_synopsis": return getSectionSynopsis(); case "section_table_legends": return getSectionTableLegends(); case "section_title": return getSectionTitle(); case "section_title_footnote": return getSectionTitleFootnote(); default: return new DelegatingColumn(column); } } /** * This data item is a pointer to _entry.id in the ENTRY category. * @return StrColumn */ public StrColumn getEntryId() { return delegate.getColumn("entry_id", DelegatingStrColumn::new); } /** * The name and address of the author submitting the manuscript and * data block. This is the person contacted by the journal * editorial staff. It is preferable to use the separate data items * _publ.contact_author_name and _publ.contact_author_address. * @return StrColumn */ public StrColumn getContactAuthor() { return delegate.getColumn("contact_author", DelegatingStrColumn::new); } /** * The address of the author submitting the manuscript and data * block. This is the person contacted by the journal editorial * staff. * @return StrColumn */ public StrColumn getContactAuthorAddress() { return delegate.getColumn("contact_author_address", DelegatingStrColumn::new); } /** * E-mail address in a form recognizable to international networks. * The format of e-mail addresses is given in Section 3.4, Address * Specification, of Internet Message Format, RFC 2822, P. Resnick * (Editor), Network Standards Group, April 2001. * @return StrColumn */ public StrColumn getContactAuthorEmail() { return delegate.getColumn("contact_author_email", DelegatingStrColumn::new); } /** * Facsimile telephone number of the author submitting the * manuscript and data block. * * The recommended style starts with the international dialing * prefix, followed by the area code in parentheses, followed by the * local number with no spaces. The earlier convention of including * the international dialing prefix in parentheses is no longer * recommended. * @return StrColumn */ public StrColumn getContactAuthorFax() { return delegate.getColumn("contact_author_fax", DelegatingStrColumn::new); } /** * The name of the author submitting the manuscript and data * block. This is the person contacted by the journal editorial * staff. * @return StrColumn */ public StrColumn getContactAuthorName() { return delegate.getColumn("contact_author_name", DelegatingStrColumn::new); } /** * Telephone number of the author submitting the manuscript and * data block. * * The recommended style starts with the international dialing * prefix, followed by the area code in parentheses, followed by the * local number and any extension number prefixed by 'x', * with no spaces. The earlier convention of including * the international dialing prefix in parentheses is no longer * recommended. * @return StrColumn */ public StrColumn getContactAuthorPhone() { return delegate.getColumn("contact_author_phone", DelegatingStrColumn::new); } /** * A letter submitted to the journal editor by the contact author. * @return StrColumn */ public StrColumn getContactLetter() { return delegate.getColumn("contact_letter", DelegatingStrColumn::new); } /** * A description of the word-processor package and computer used to * create the word-processed manuscript stored as * _publ.manuscript_processed. * @return StrColumn */ public StrColumn getManuscriptCreation() { return delegate.getColumn("manuscript_creation", DelegatingStrColumn::new); } /** * The full manuscript of a paper (excluding possibly the figures * and the tables) output in ASCII characters from a word processor. * Information about the generation of this data item must be * specified in the data item _publ.manuscript_creation. * @return StrColumn */ public StrColumn getManuscriptProcessed() { return delegate.getColumn("manuscript_processed", DelegatingStrColumn::new); } /** * The full manuscript of a paper (excluding figures and possibly * the tables) output as standard ASCII text. * @return StrColumn */ public StrColumn getManuscriptText() { return delegate.getColumn("manuscript_text", DelegatingStrColumn::new); } /** * The category of paper submitted. For submission to * Acta Crystallographica Section C or * Acta Crystallographica Section E, ONLY the codes indicated * for use with these journals should be used. * @return StrColumn */ public StrColumn getRequestedCategory() { return delegate.getColumn("requested_category", DelegatingStrColumn::new); } /** * The name of the co-editor whom the authors would like to * handle the submitted manuscript. * @return StrColumn */ public StrColumn getRequestedCoeditorName() { return delegate.getColumn("requested_coeditor_name", DelegatingStrColumn::new); } /** * The name of the journal to which the manuscript is being * submitted. * @return StrColumn */ public StrColumn getRequestedJournal() { return delegate.getColumn("requested_journal", DelegatingStrColumn::new); } /** * The abstract section of a manuscript if the manuscript is * submitted in parts. As an alternative see _publ.manuscript_text * and _publ.manuscript_processed. * @return StrColumn */ public StrColumn getSectionAbstract() { return delegate.getColumn("section_abstract", DelegatingStrColumn::new); } /** * The acknowledgements section of a manuscript if the manuscript is * submitted in parts. As an alternative see _publ.manuscript_text * and _publ.manuscript_processed. * @return StrColumn */ public StrColumn getSectionAcknowledgements() { return delegate.getColumn("section_acknowledgements", DelegatingStrColumn::new); } /** * The comment section of a manuscript if the manuscript is * submitted in parts. As an alternative see _publ.manuscript_text * and _publ.manuscript_processed. * @return StrColumn */ public StrColumn getSectionComment() { return delegate.getColumn("section_comment", DelegatingStrColumn::new); } /** * The discussion section of a manuscript if the manuscript is * submitted in parts. As an alternative see _publ.manuscript_text * and _publ.manuscript_processed. * @return StrColumn */ public StrColumn getSectionDiscussion() { return delegate.getColumn("section_discussion", DelegatingStrColumn::new); } /** * The experimental section of a manuscript if the manuscript is * submitted in parts. As an alternative see _publ.manuscript_text * and _publ.manuscript_processed. * The _publ.section_exptl_prep, _publ.section_exptl_solution and * _publ.section_exptl_refinement items are preferred for * separating the chemical preparation, structure solution and * refinement aspects of the description of the experiment. * @return StrColumn */ public StrColumn getSectionExperimental() { return delegate.getColumn("section_experimental", DelegatingStrColumn::new); } /** * The experimental preparation section of a manuscript if the * manuscript is submitted in parts. As an alternative see * _publ.manuscript_text and _publ.manuscript_processed. * @return StrColumn */ public StrColumn getSectionExptlPrep() { return delegate.getColumn("section_exptl_prep", DelegatingStrColumn::new); } /** * The experimental refinement section of a manuscript if the * manuscript is submitted in parts. As an alternative see * _publ.manuscript_text and _publ.manuscript_processed. * @return StrColumn */ public StrColumn getSectionExptlRefinement() { return delegate.getColumn("section_exptl_refinement", DelegatingStrColumn::new); } /** * The experimental solution section of a manuscript if the * manuscript is submitted in parts. As an alternative see * _publ.manuscript_text and _publ.manuscript_processed. * @return StrColumn */ public StrColumn getSectionExptlSolution() { return delegate.getColumn("section_exptl_solution", DelegatingStrColumn::new); } /** * The figure captions section of a manuscript if the manuscript is * submitted in parts. As an alternative see _publ.manuscript_text * and _publ.manuscript_processed. * @return StrColumn */ public StrColumn getSectionFigureCaptions() { return delegate.getColumn("section_figure_captions", DelegatingStrColumn::new); } /** * The introduction section of a manuscript if the manuscript is * submitted in parts. As an alternative see _publ.manuscript_text * and _publ.manuscript_processed. * @return StrColumn */ public StrColumn getSectionIntroduction() { return delegate.getColumn("section_introduction", DelegatingStrColumn::new); } /** * The references section of a manuscript if the manuscript is * submitted in parts. As an alternative see _publ.manuscript_text * and _publ.manuscript_processed. * @return StrColumn */ public StrColumn getSectionReferences() { return delegate.getColumn("section_references", DelegatingStrColumn::new); } /** * The synopsis section of a manuscript if the manuscript is * submitted in parts. As an alternative see _publ.manuscript_text * and _publ.manuscript_processed. * @return StrColumn */ public StrColumn getSectionSynopsis() { return delegate.getColumn("section_synopsis", DelegatingStrColumn::new); } /** * The table legends section of a manuscript if the manuscript * is submitted in parts. As an alternative see * _publ.manuscript_text and _publ.manuscript_processed. * @return StrColumn */ public StrColumn getSectionTableLegends() { return delegate.getColumn("section_table_legends", DelegatingStrColumn::new); } /** * The title of a manuscript if the manuscript is submitted in * parts. As an alternative see _publ.manuscript_text and * _publ.manuscript_processed. * @return StrColumn */ public StrColumn getSectionTitle() { return delegate.getColumn("section_title", DelegatingStrColumn::new); } /** * The footnote to the title of a manuscript if the manuscript * is submitted in parts. As an alternative see * _publ.manuscript_text and _publ.manuscript_processed. * @return StrColumn */ public StrColumn getSectionTitleFootnote() { return delegate.getColumn("section_title_footnote", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PublAuthor.java000066400000000000000000000054041476632315300305520ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PUBL_AUTHOR category record details of * the authors of a manuscript submitted for publication. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PublAuthor extends DelegatingCategory { public PublAuthor(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "address": return getAddress(); case "email": return getEmail(); case "footnote": return getFootnote(); case "name": return getName(); case "id_iucr": return getIdIucr(); default: return new DelegatingColumn(column); } } /** * The address of a publication author. If there is more than one * author this is looped with _publ_author.name. * @return StrColumn */ public StrColumn getAddress() { return delegate.getColumn("address", DelegatingStrColumn::new); } /** * The e-mail address of a publication author. If there is more * than one author, this will be looped with _publ_author.name. * The format of e-mail addresses is given in Section 3.4, Address * Specification, of Internet Message Format, RFC 2822, P. Resnick * (Editor), Network Standards Group, April 2001. * @return StrColumn */ public StrColumn getEmail() { return delegate.getColumn("email", DelegatingStrColumn::new); } /** * A footnote accompanying an author's name in the list of authors * of a paper. Typically indicates sabbatical address, additional * affiliations or date of decease. * @return StrColumn */ public StrColumn getFootnote() { return delegate.getColumn("footnote", DelegatingStrColumn::new); } /** * The name of a publication author. If there are multiple authors * this will be looped with _publ_author.address. The family * name(s), followed by a comma and including any dynastic * components, precedes the first names or initials. * @return StrColumn */ public StrColumn getName() { return delegate.getColumn("name", DelegatingStrColumn::new); } /** * Identifier in the IUCr contact database of a publication * author. This identifier may be available from the World * Directory of Crystallographers (http://wdc.iucr.org). * @return StrColumn */ public StrColumn getIdIucr() { return delegate.getColumn("id_iucr", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PublBody.java000066400000000000000000000044541476632315300302110ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PUBL_BODY category permit the labelling of * different text sections within the body of a paper. * Note that these should not be used in a paper which has * a standard format with sections tagged by specific data names * (such as in Acta Crystallographica Section C). Typically, * each journal will supply a list of the specific items it * requires in its Notes for Authors. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PublBody extends DelegatingCategory { public PublBody(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "contents": return getContents(); case "element": return getElement(); case "format": return getFormat(); case "label": return getLabel(); case "title": return getTitle(); default: return new DelegatingColumn(column); } } /** * A text section of a paper. * @return StrColumn */ public StrColumn getContents() { return delegate.getColumn("contents", DelegatingStrColumn::new); } /** * The functional role of the associated text section. * @return StrColumn */ public StrColumn getElement() { return delegate.getColumn("element", DelegatingStrColumn::new); } /** * Code indicating the appropriate typesetting conventions * for accented characters and special symbols in the text * section. * @return StrColumn */ public StrColumn getFormat() { return delegate.getColumn("format", DelegatingStrColumn::new); } /** * Code identifying the section of text. * @return StrColumn */ public StrColumn getLabel() { return delegate.getColumn("label", DelegatingStrColumn::new); } /** * Title of the associated section of text. * @return StrColumn */ public StrColumn getTitle() { return delegate.getColumn("title", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/PublManuscriptIncl.java000066400000000000000000000044571476632315300322520ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the PUBL_MANUSCRIPT_INCL category allow * the authors of a manuscript submitted for publication to list * data names that should be added to the standard request list * used by the journal printing software. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class PublManuscriptIncl extends DelegatingCategory { public PublManuscriptIncl(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "entry_id": return getEntryId(); case "extra_defn": return getExtraDefn(); case "extra_info": return getExtraInfo(); case "extra_item": return getExtraItem(); default: return new DelegatingColumn(column); } } /** * This data item is a pointer to _entry.id in the ENTRY category. * @return StrColumn */ public StrColumn getEntryId() { return delegate.getColumn("entry_id", DelegatingStrColumn::new); } /** * Flags whether the corresponding data item marked for inclusion * in a journal request list is a standard CIF definition or not. * @return StrColumn */ public StrColumn getExtraDefn() { return delegate.getColumn("extra_defn", DelegatingStrColumn::new); } /** * A short note indicating the reason why the author wishes the * corresponding data item marked for inclusion in the journal * request list to be published. * @return StrColumn */ public StrColumn getExtraInfo() { return delegate.getColumn("extra_info", DelegatingStrColumn::new); } /** * Specifies the inclusion of specific data into a manuscript * which are not normally requested by the journal. The values * of this item are the extra data names (which MUST be enclosed * in single quotes) that will be added to the journal request list. * @return StrColumn */ public StrColumn getExtraItem() { return delegate.getColumn("extra_item", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/Refine.java000066400000000000000000002670611476632315300277060ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the REFINE category record details about the * structure-refinement parameters. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class Refine extends DelegatingCategory { public Refine(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "aniso_B[1][1]": return getAnisoB11(); case "aniso_B[1][2]": return getAnisoB12(); case "aniso_B[1][3]": return getAnisoB13(); case "aniso_B[2][2]": return getAnisoB22(); case "aniso_B[2][3]": return getAnisoB23(); case "aniso_B[3][3]": return getAnisoB33(); case "B_iso_max": return getBIsoMax(); case "B_iso_mean": return getBIsoMean(); case "B_iso_min": return getBIsoMin(); case "correlation_coeff_Fo_to_Fc": return getCorrelationCoeffFoToFc(); case "correlation_coeff_Fo_to_Fc_free": return getCorrelationCoeffFoToFcFree(); case "details": return getDetails(); case "diff_density_max": return getDiffDensityMax(); case "diff_density_max_esd": return getDiffDensityMaxEsd(); case "diff_density_min": return getDiffDensityMin(); case "diff_density_min_esd": return getDiffDensityMinEsd(); case "diff_density_rms": return getDiffDensityRms(); case "diff_density_rms_esd": return getDiffDensityRmsEsd(); case "entry_id": return getEntryId(); case "pdbx_refine_id": return getPdbxRefineId(); case "ls_abs_structure_details": return getLsAbsStructureDetails(); case "ls_abs_structure_Flack": return getLsAbsStructureFlack(); case "ls_abs_structure_Flack_esd": return getLsAbsStructureFlackEsd(); case "ls_abs_structure_Rogers": return getLsAbsStructureRogers(); case "ls_abs_structure_Rogers_esd": return getLsAbsStructureRogersEsd(); case "ls_d_res_high": return getLsDResHigh(); case "ls_d_res_low": return getLsDResLow(); case "ls_extinction_coef": return getLsExtinctionCoef(); case "ls_extinction_coef_esd": return getLsExtinctionCoefEsd(); case "ls_extinction_expression": return getLsExtinctionExpression(); case "ls_extinction_method": return getLsExtinctionMethod(); case "ls_goodness_of_fit_all": return getLsGoodnessOfFitAll(); case "ls_goodness_of_fit_all_esd": return getLsGoodnessOfFitAllEsd(); case "ls_goodness_of_fit_obs": return getLsGoodnessOfFitObs(); case "ls_goodness_of_fit_obs_esd": return getLsGoodnessOfFitObsEsd(); case "ls_hydrogen_treatment": return getLsHydrogenTreatment(); case "ls_matrix_type": return getLsMatrixType(); case "ls_number_constraints": return getLsNumberConstraints(); case "ls_number_parameters": return getLsNumberParameters(); case "ls_number_reflns_all": return getLsNumberReflnsAll(); case "ls_number_reflns_obs": return getLsNumberReflnsObs(); case "ls_number_reflns_R_free": return getLsNumberReflnsRFree(); case "ls_number_reflns_R_work": return getLsNumberReflnsRWork(); case "ls_number_restraints": return getLsNumberRestraints(); case "ls_percent_reflns_obs": return getLsPercentReflnsObs(); case "ls_percent_reflns_R_free": return getLsPercentReflnsRFree(); case "ls_R_factor_all": return getLsRFactorAll(); case "ls_R_factor_obs": return getLsRFactorObs(); case "ls_R_factor_R_free": return getLsRFactorRFree(); case "ls_R_factor_R_free_error": return getLsRFactorRFreeError(); case "ls_R_factor_R_free_error_details": return getLsRFactorRFreeErrorDetails(); case "ls_R_factor_R_work": return getLsRFactorRWork(); case "ls_R_Fsqd_factor_obs": return getLsRFsqdFactorObs(); case "ls_R_I_factor_obs": return getLsRIFactorObs(); case "ls_redundancy_reflns_all": return getLsRedundancyReflnsAll(); case "ls_redundancy_reflns_obs": return getLsRedundancyReflnsObs(); case "ls_restrained_S_all": return getLsRestrainedSAll(); case "ls_restrained_S_obs": return getLsRestrainedSObs(); case "ls_shift_over_esd_max": return getLsShiftOverEsdMax(); case "ls_shift_over_esd_mean": return getLsShiftOverEsdMean(); case "ls_structure_factor_coef": return getLsStructureFactorCoef(); case "ls_weighting_details": return getLsWeightingDetails(); case "ls_weighting_scheme": return getLsWeightingScheme(); case "ls_wR_factor_all": return getLsWRFactorAll(); case "ls_wR_factor_obs": return getLsWRFactorObs(); case "ls_wR_factor_R_free": return getLsWRFactorRFree(); case "ls_wR_factor_R_work": return getLsWRFactorRWork(); case "occupancy_max": return getOccupancyMax(); case "occupancy_min": return getOccupancyMin(); case "solvent_model_details": return getSolventModelDetails(); case "solvent_model_param_bsol": return getSolventModelParamBsol(); case "solvent_model_param_ksol": return getSolventModelParamKsol(); case "correlation_coeff_I_to_Fcsqd_work": return getCorrelationCoeffIToFcsqdWork(); case "correlation_coeff_I_to_Fcsqd_free": return getCorrelationCoeffIToFcsqdFree(); case "pdbx_R_complete": return getPdbxRComplete(); case "ls_R_factor_gt": return getLsRFactorGt(); case "ls_goodness_of_fit_gt": return getLsGoodnessOfFitGt(); case "ls_goodness_of_fit_ref": return getLsGoodnessOfFitRef(); case "ls_shift_over_su_max": return getLsShiftOverSuMax(); case "ls_shift_over_su_max_lt": return getLsShiftOverSuMaxLt(); case "ls_shift_over_su_mean": return getLsShiftOverSuMean(); case "ls_shift_over_su_mean_lt": return getLsShiftOverSuMeanLt(); case "pdbx_ls_sigma_I": return getPdbxLsSigmaI(); case "pdbx_ls_sigma_F": return getPdbxLsSigmaF(); case "pdbx_ls_sigma_Fsqd": return getPdbxLsSigmaFsqd(); case "pdbx_data_cutoff_high_absF": return getPdbxDataCutoffHighAbsF(); case "pdbx_data_cutoff_high_rms_absF": return getPdbxDataCutoffHighRmsAbsF(); case "pdbx_data_cutoff_low_absF": return getPdbxDataCutoffLowAbsF(); case "pdbx_isotropic_thermal_model": return getPdbxIsotropicThermalModel(); case "pdbx_ls_cross_valid_method": return getPdbxLsCrossValidMethod(); case "pdbx_method_to_determine_struct": return getPdbxMethodToDetermineStruct(); case "pdbx_starting_model": return getPdbxStartingModel(); case "pdbx_stereochemistry_target_values": return getPdbxStereochemistryTargetValues(); case "pdbx_R_Free_selection_details": return getPdbxRFreeSelectionDetails(); case "pdbx_stereochem_target_val_spec_case": return getPdbxStereochemTargetValSpecCase(); case "pdbx_overall_ESU_R": return getPdbxOverallESUR(); case "pdbx_overall_ESU_R_Free": return getPdbxOverallESURFree(); case "pdbx_solvent_vdw_probe_radii": return getPdbxSolventVdwProbeRadii(); case "pdbx_solvent_ion_probe_radii": return getPdbxSolventIonProbeRadii(); case "pdbx_solvent_shrinkage_radii": return getPdbxSolventShrinkageRadii(); case "pdbx_real_space_R": return getPdbxRealSpaceR(); case "pdbx_density_correlation": return getPdbxDensityCorrelation(); case "pdbx_pd_number_of_powder_patterns": return getPdbxPdNumberOfPowderPatterns(); case "pdbx_pd_number_of_points": return getPdbxPdNumberOfPoints(); case "pdbx_pd_meas_number_of_points": return getPdbxPdMeasNumberOfPoints(); case "pdbx_pd_proc_ls_prof_R_factor": return getPdbxPdProcLsProfRFactor(); case "pdbx_pd_proc_ls_prof_wR_factor": return getPdbxPdProcLsProfWRFactor(); case "pdbx_pd_Marquardt_correlation_coeff": return getPdbxPdMarquardtCorrelationCoeff(); case "pdbx_pd_Fsqrd_R_factor": return getPdbxPdFsqrdRFactor(); case "pdbx_pd_ls_matrix_band_width": return getPdbxPdLsMatrixBandWidth(); case "pdbx_overall_phase_error": return getPdbxOverallPhaseError(); case "pdbx_overall_SU_R_free_Cruickshank_DPI": return getPdbxOverallSURFreeCruickshankDPI(); case "pdbx_overall_SU_R_free_Blow_DPI": return getPdbxOverallSURFreeBlowDPI(); case "pdbx_overall_SU_R_Blow_DPI": return getPdbxOverallSURBlowDPI(); case "pdbx_TLS_residual_ADP_flag": return getPdbxTLSResidualADPFlag(); case "pdbx_diffrn_id": return getPdbxDiffrnId(); case "overall_SU_B": return getOverallSUB(); case "overall_SU_ML": return getOverallSUML(); case "overall_SU_R_Cruickshank_DPI": return getOverallSURCruickshankDPI(); case "overall_SU_R_free": return getOverallSURFree(); case "overall_FOM_free_R_set": return getOverallFOMFreeRSet(); case "overall_FOM_work_R_set": return getOverallFOMWorkRSet(); case "pdbx_average_fsc_overall": return getPdbxAverageFscOverall(); case "pdbx_average_fsc_work": return getPdbxAverageFscWork(); case "pdbx_average_fsc_free": return getPdbxAverageFscFree(); case "pdbx_overall_ESU_B": return getPdbxOverallESUB(); case "pdbx_overall_ESU_ML": return getPdbxOverallESUML(); default: return new DelegatingColumn(column); } } /** * The elements of the matrix that defines the overall * anisotropic displacement model if one was refined for this * structure. * @return FloatColumn */ public FloatColumn getAnisoB11() { return delegate.getColumn("aniso_B[1][1]", DelegatingFloatColumn::new); } /** * The elements of the matrix that defines the overall * anisotropic displacement model if one was refined for this * structure. * @return FloatColumn */ public FloatColumn getAnisoB12() { return delegate.getColumn("aniso_B[1][2]", DelegatingFloatColumn::new); } /** * The elements of the matrix that defines the overall * anisotropic displacement model if one was refined for this * structure. * @return FloatColumn */ public FloatColumn getAnisoB13() { return delegate.getColumn("aniso_B[1][3]", DelegatingFloatColumn::new); } /** * The elements of the matrix that defines the overall * anisotropic displacement model if one was refined for this * structure. * @return FloatColumn */ public FloatColumn getAnisoB22() { return delegate.getColumn("aniso_B[2][2]", DelegatingFloatColumn::new); } /** * The elements of the matrix that defines the overall * anisotropic displacement model if one was refined for this * structure. * @return FloatColumn */ public FloatColumn getAnisoB23() { return delegate.getColumn("aniso_B[2][3]", DelegatingFloatColumn::new); } /** * The elements of the matrix that defines the overall * anisotropic displacement model if one was refined for this * structure. * @return FloatColumn */ public FloatColumn getAnisoB33() { return delegate.getColumn("aniso_B[3][3]", DelegatingFloatColumn::new); } /** * The maximum isotropic displacement parameter (B value) * found in the coordinate set. * @return FloatColumn */ public FloatColumn getBIsoMax() { return delegate.getColumn("B_iso_max", DelegatingFloatColumn::new); } /** * The mean isotropic displacement parameter (B value) * for the coordinate set. * @return FloatColumn */ public FloatColumn getBIsoMean() { return delegate.getColumn("B_iso_mean", DelegatingFloatColumn::new); } /** * The minimum isotropic displacement parameter (B value) * found in the coordinate set. * @return FloatColumn */ public FloatColumn getBIsoMin() { return delegate.getColumn("B_iso_min", DelegatingFloatColumn::new); } /** * The correlation coefficient between the observed and * calculated structure factors for reflections included in * the refinement. * * The correlation coefficient is scale-independent and gives * an idea of the quality of the refined model. * * sum~i~(Fo~i~ Fc~i~ - <Fo><Fc>) * R~corr~ = ------------------------------------------------------------ * SQRT{sum~i~(Fo~i~)^2^-<Fo>^2^} SQRT{sum~i~(Fc~i~)^2^-<Fc>^2^} * * Fo = observed structure factors * Fc = calculated structure factors * <> denotes average value * * summation is over reflections included in the refinement * @return FloatColumn */ public FloatColumn getCorrelationCoeffFoToFc() { return delegate.getColumn("correlation_coeff_Fo_to_Fc", DelegatingFloatColumn::new); } /** * The correlation coefficient between the observed and * calculated structure factors for reflections not included * in the refinement (free reflections). * * The correlation coefficient is scale-independent and gives * an idea of the quality of the refined model. * * sum~i~(Fo~i~ Fc~i~ - <Fo><Fc>) * R~corr~ = ------------------------------------------------------------ * SQRT{sum~i~(Fo~i~)^2^-<Fo>^2^} SQRT{sum~i~(Fc~i~)^2^-<Fc>^2^} * * Fo = observed structure factors * Fc = calculated structure factors * <> denotes average value * * summation is over reflections not included * in the refinement (free reflections) * @return FloatColumn */ public FloatColumn getCorrelationCoeffFoToFcFree() { return delegate.getColumn("correlation_coeff_Fo_to_Fc_free", DelegatingFloatColumn::new); } /** * Description of special aspects of the refinement process. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } /** * The maximum value of the electron density in the final difference * Fourier map. * @return FloatColumn */ public FloatColumn getDiffDensityMax() { return delegate.getColumn("diff_density_max", DelegatingFloatColumn::new); } /** * The standard uncertainty (estimated standard deviation) * of _refine.diff_density_max. * @return FloatColumn */ public FloatColumn getDiffDensityMaxEsd() { return delegate.getColumn("diff_density_max_esd", DelegatingFloatColumn::new); } /** * The minimum value of the electron density in the final difference * Fourier map. * @return FloatColumn */ public FloatColumn getDiffDensityMin() { return delegate.getColumn("diff_density_min", DelegatingFloatColumn::new); } /** * The standard uncertainty (estimated standard deviation) * of _refine.diff_density_min. * @return FloatColumn */ public FloatColumn getDiffDensityMinEsd() { return delegate.getColumn("diff_density_min_esd", DelegatingFloatColumn::new); } /** * The root-mean-square-deviation of the electron density in the * final difference Fourier map. This value is measured with respect * to the arithmetic mean density and is derived from summations * over each grid point in the asymmetric unit of the cell. This * quantity is useful for assessing the significance of the values * of _refine.diff_density_min and _refine.diff_density_max, and * also for defining suitable contour levels. * @return FloatColumn */ public FloatColumn getDiffDensityRms() { return delegate.getColumn("diff_density_rms", DelegatingFloatColumn::new); } /** * The standard uncertainty (estimated standard deviation) * of _refine.diff_density_rms. * @return FloatColumn */ public FloatColumn getDiffDensityRmsEsd() { return delegate.getColumn("diff_density_rms_esd", DelegatingFloatColumn::new); } /** * This data item is a pointer to _entry.id in the ENTRY category. * @return StrColumn */ public StrColumn getEntryId() { return delegate.getColumn("entry_id", DelegatingStrColumn::new); } /** * This data item uniquely identifies a refinement within an entry. * _refine.pdbx_refine_id can be used to distinguish the results of * joint refinements. * @return StrColumn */ public StrColumn getPdbxRefineId() { return delegate.getColumn("pdbx_refine_id", DelegatingStrColumn::new); } /** * The nature of the absolute structure and how it was determined. * For example, this may describe the Friedel pairs used. * @return StrColumn */ public StrColumn getLsAbsStructureDetails() { return delegate.getColumn("ls_abs_structure_details", DelegatingStrColumn::new); } /** * The measure of absolute structure (enantiomorph or polarity) as * defined by Flack (1983). * * For centrosymmetric structures, the only permitted value, if the * data name is present, is 'inapplicable', represented by '.' . * * For noncentrosymmetric structures the value must lie in the * 99.97% Gaussian confidence interval -3u =< x =< 1 + 3u and a * standard uncertainty (estimated standard deviation) u must * be supplied. The item range of [0.0:1.0] is correctly * interpreted as meaning (0.0 - 3u) =< x =< (1.0 + 3u). * * Ref: Flack, H. D. (1983). Acta Cryst. A39, 876-881. * @return FloatColumn */ public FloatColumn getLsAbsStructureFlack() { return delegate.getColumn("ls_abs_structure_Flack", DelegatingFloatColumn::new); } /** * The standard uncertainty (estimated standard deviation) * of _refine.ls_abs_structure_Flack. * @return FloatColumn */ public FloatColumn getLsAbsStructureFlackEsd() { return delegate.getColumn("ls_abs_structure_Flack_esd", DelegatingFloatColumn::new); } /** * The measure of absolute structure (enantiomorph or polarity) as * defined by Rogers. * * * The value must lie in the 99.97% Gaussian confidence interval * -1 -3u =< \h =< 1 + 3u and a standard uncertainty (estimated * standard deviation) u must be supplied. The item range of * [-1.0, 1.0] is correctly interpreted as meaning * (-1.0 - 3u) =< \h =< (1.0 + 3u). * * Ref: Rogers, D. (1981). Acta Cryst. A37, 734-741. * @return FloatColumn */ public FloatColumn getLsAbsStructureRogers() { return delegate.getColumn("ls_abs_structure_Rogers", DelegatingFloatColumn::new); } /** * The standard uncertainty (estimated standard deviation) * of _refine.ls_abs_structure_Rogers. * @return FloatColumn */ public FloatColumn getLsAbsStructureRogersEsd() { return delegate.getColumn("ls_abs_structure_Rogers_esd", DelegatingFloatColumn::new); } /** * The smallest value for the interplanar spacings for the * reflection data used in the refinement in angstroms. This is * called the highest resolution. * @return FloatColumn */ public FloatColumn getLsDResHigh() { return delegate.getColumn("ls_d_res_high", DelegatingFloatColumn::new); } /** * The largest value for the interplanar spacings for * the reflection data used in the refinement in angstroms. * This is called the lowest resolution. * @return FloatColumn */ public FloatColumn getLsDResLow() { return delegate.getColumn("ls_d_res_low", DelegatingFloatColumn::new); } /** * The extinction coefficient used to calculate the correction * factor applied to the structure-factor data. The nature of the * extinction coefficient is given in the definitions of * _refine.ls_extinction_expression and * _refine.ls_extinction_method. * * For the 'Zachariasen' method it is the r* value; for the * 'Becker-Coppens type 1 isotropic' method it is the 'g' value, * and for 'Becker-Coppens type 2 isotropic' corrections it is * the 'rho' value. Note that the magnitude of these values is * usually of the order of 10000. * * Ref: Becker, P. J. & Coppens, P. (1974). Acta Cryst. A30, * 129-47, 148-153. * Zachariasen, W. H. (1967). Acta Cryst. 23, 558-564. * Larson, A. C. (1967). Acta Cryst. 23, 664-665. * @return FloatColumn */ public FloatColumn getLsExtinctionCoef() { return delegate.getColumn("ls_extinction_coef", DelegatingFloatColumn::new); } /** * The standard uncertainty (estimated standard deviation) * of _refine.ls_extinction_coef. * @return FloatColumn */ public FloatColumn getLsExtinctionCoefEsd() { return delegate.getColumn("ls_extinction_coef_esd", DelegatingFloatColumn::new); } /** * A description of or reference to the extinction-correction * equation used to apply the data item * _refine.ls_extinction_coef. This information must be sufficient * to reproduce the extinction-correction factors applied to the * structure factors. * @return StrColumn */ public StrColumn getLsExtinctionExpression() { return delegate.getColumn("ls_extinction_expression", DelegatingStrColumn::new); } /** * A description of the extinction-correction method applied. * This description should * include information about the correction method, either * 'Becker-Coppens' or 'Zachariasen'. The latter is sometimes * referred to as the 'Larson' method even though it employs * Zachariasen's formula. * * The Becker-Coppens procedure is referred to as 'type 1' when * correcting secondary extinction dominated by the mosaic spread; * as 'type 2' when secondary extinction is dominated by particle * size and includes a primary extinction component; and as 'mixed' * when there is a mixture of types 1 and 2. * * For the Becker-Coppens method, it is also necessary to set the * mosaic distribution as either 'Gaussian' or 'Lorentzian' and the * nature of the extinction as 'isotropic' or 'anisotropic'. Note * that if either the 'mixed' or 'anisotropic' corrections are * applied, the multiple coefficients cannot be contained in * *_extinction_coef and must be listed in _refine.details. * * Ref: Becker, P. J. & Coppens, P. (1974). Acta Cryst. A30, * 129-147, 148-153. * Zachariasen, W. H. (1967). Acta Cryst. 23, 558- 564. * Larson, A. C. (1967). Acta Cryst. 23, 664-665. * @return StrColumn */ public StrColumn getLsExtinctionMethod() { return delegate.getColumn("ls_extinction_method", DelegatingStrColumn::new); } /** * The least-squares goodness-of-fit parameter S for all data * after the final cycle of refinement. Ideally, account should be * taken of parameters restrained in the least-squares refinement. * See also the definition of _refine.ls_restrained_S_all. * * ( sum|w |Y~obs~ - Y~calc~|^2^| )^1/2^ * S = ( ---------------------------- ) * ( N~ref~ - N~param~ ) * * Y~obs~ = the observed coefficients * (see _refine.ls_structure_factor_coef) * Y~calc~ = the calculated coefficients * (see _refine.ls_structure_factor_coef) * w = the least-squares reflection weight * [1/(e.s.d. squared)] * * N~ref~ = the number of reflections used in the refinement * N~param~ = the number of refined parameters * * sum is taken over the specified reflections * @return FloatColumn */ public FloatColumn getLsGoodnessOfFitAll() { return delegate.getColumn("ls_goodness_of_fit_all", DelegatingFloatColumn::new); } /** * The standard uncertainty (estimated standard deviation) * of _refine.ls_goodness_of_fit_all. * @return FloatColumn */ public FloatColumn getLsGoodnessOfFitAllEsd() { return delegate.getColumn("ls_goodness_of_fit_all_esd", DelegatingFloatColumn::new); } /** * The least-squares goodness-of-fit parameter S for reflection data * classified as 'observed' (see _reflns.observed_criterion) after * the final cycle of refinement. Ideally, account should be taken * of parameters restrained in the least-squares refinement. * See also the definition of _refine.ls_restrained_S_obs. * * ( sum|w |Y~obs~ - Y~calc~|^2^| )^1/2^ * S = ( ---------------------------- ) * ( N~ref~ - N~param~ ) * * Y~obs~ = the observed coefficients * (see _refine.ls_structure_factor_coef) * Y~calc~ = the calculated coefficients * (see _refine.ls_structure_factor_coef) * w = the least-squares reflection weight * [1/(e.s.d. squared)] * * N~ref~ = the number of reflections used in the refinement * N~param~ = the number of refined parameters * * sum is taken over the specified reflections * @return FloatColumn */ public FloatColumn getLsGoodnessOfFitObs() { return delegate.getColumn("ls_goodness_of_fit_obs", DelegatingFloatColumn::new); } /** * The standard uncertainty (estimated standard deviation) * of _refine.ls_goodness_of_fit_obs. * @return FloatColumn */ public FloatColumn getLsGoodnessOfFitObsEsd() { return delegate.getColumn("ls_goodness_of_fit_obs_esd", DelegatingFloatColumn::new); } /** * Treatment of hydrogen atoms in the least-squares refinement. * @return StrColumn */ public StrColumn getLsHydrogenTreatment() { return delegate.getColumn("ls_hydrogen_treatment", DelegatingStrColumn::new); } /** * Type of matrix used to accumulate the least-squares derivatives. * @return StrColumn */ public StrColumn getLsMatrixType() { return delegate.getColumn("ls_matrix_type", DelegatingStrColumn::new); } /** * The number of constrained (non-refined or dependent) parameters * in the least-squares process. These may be due to symmetry or any * other constraint process (e.g. rigid-body refinement). See also * _atom_site.constraints and _atom_site.refinement_flags. A general * description of constraints may appear in _refine.details. * @return IntColumn */ public IntColumn getLsNumberConstraints() { return delegate.getColumn("ls_number_constraints", DelegatingIntColumn::new); } /** * The number of parameters refined in the least-squares process. * If possible, this number should include some contribution from * the restrained parameters. The restrained parameters are * distinct from the constrained parameters (where one or more * parameters are linearly dependent on the refined value of * another). Least-squares restraints often depend on geometry or * energy considerations and this makes their direct contribution * to this number, and to the goodness-of-fit calculation, * difficult to assess. * @return IntColumn */ public IntColumn getLsNumberParameters() { return delegate.getColumn("ls_number_parameters", DelegatingIntColumn::new); } /** * The number of reflections that satisfy the resolution limits * established by _refine.ls_d_res_high and _refine.ls_d_res_low. * @return IntColumn */ public IntColumn getLsNumberReflnsAll() { return delegate.getColumn("ls_number_reflns_all", DelegatingIntColumn::new); } /** * The number of reflections that satisfy the resolution limits * established by _refine.ls_d_res_high and _refine.ls_d_res_low * and the observation limit established by * _reflns.observed_criterion. * @return IntColumn */ public IntColumn getLsNumberReflnsObs() { return delegate.getColumn("ls_number_reflns_obs", DelegatingIntColumn::new); } /** * The number of reflections that satisfy the resolution limits * established by _refine.ls_d_res_high and _refine.ls_d_res_low * and the observation limit established by * _reflns.observed_criterion, and that were used as the test * reflections (i.e. were excluded from the refinement) when the * refinement included the calculation of a 'free' R factor. * Details of how reflections were assigned to the working and * test sets are given in _reflns.R_free_details. * @return IntColumn */ public IntColumn getLsNumberReflnsRFree() { return delegate.getColumn("ls_number_reflns_R_free", DelegatingIntColumn::new); } /** * The number of reflections that satisfy the resolution limits * established by _refine.ls_d_res_high and _refine.ls_d_res_low * and the observation limit established by * _reflns.observed_criterion, and that were used as the working * reflections (i.e. were included in the refinement) when the * refinement included the calculation of a 'free' R factor. * Details of how reflections were assigned to the working and * test sets are given in _reflns.R_free_details. * @return IntColumn */ public IntColumn getLsNumberReflnsRWork() { return delegate.getColumn("ls_number_reflns_R_work", DelegatingIntColumn::new); } /** * The number of restrained parameters. These are parameters which * are not directly dependent on another refined parameter. * Restrained parameters often involve geometry or energy * dependencies. * See also _atom_site.constraints and _atom_site.refinement_flags. * A general description of refinement constraints may appear in * _refine.details. * @return IntColumn */ public IntColumn getLsNumberRestraints() { return delegate.getColumn("ls_number_restraints", DelegatingIntColumn::new); } /** * The number of reflections that satisfy the resolution limits * established by _refine.ls_d_res_high and _refine.ls_d_res_low * and the observation limit established by * _reflns.observed_criterion, expressed as a percentage of the * number of geometrically observable reflections that satisfy * the resolution limits. * @return FloatColumn */ public FloatColumn getLsPercentReflnsObs() { return delegate.getColumn("ls_percent_reflns_obs", DelegatingFloatColumn::new); } /** * The number of reflections that satisfy the resolution limits * established by _refine.ls_d_res_high and _refine.ls_d_res_low * and the observation limit established by * _reflns.observed_criterion, and that were used as the test * reflections (i.e. were excluded from the refinement) when the * refinement included the calculation of a 'free' R factor, * expressed as a percentage of the number of geometrically * observable reflections that satisfy the resolution limits. * @return FloatColumn */ public FloatColumn getLsPercentReflnsRFree() { return delegate.getColumn("ls_percent_reflns_R_free", DelegatingFloatColumn::new); } /** * Residual factor R for all reflections that satisfy the resolution * limits established by _refine.ls_d_res_high and * _refine.ls_d_res_low. * * sum|F~obs~ - F~calc~| * R = --------------------- * sum|F~obs~| * * F~obs~ = the observed structure-factor amplitudes * F~calc~ = the calculated structure-factor amplitudes * * sum is taken over the specified reflections * @return FloatColumn */ public FloatColumn getLsRFactorAll() { return delegate.getColumn("ls_R_factor_all", DelegatingFloatColumn::new); } /** * Residual factor R for reflections that satisfy the resolution * limits established by _refine.ls_d_res_high and * _refine.ls_d_res_low and the observation limit established by * _reflns.observed_criterion. * * _refine.ls_R_factor_obs should not be confused with * _refine.ls_R_factor_R_work; the former reports the results of a * refinement in which all observed reflections were used, the * latter a refinement in which a subset of the observed * reflections were excluded from refinement for the calculation * of a 'free' R factor. However, it would be meaningful to quote * both values if a 'free' R factor were calculated for most of * the refinement, but all of the observed reflections were used * in the final rounds of refinement; such a protocol should be * explained in _refine.details. * * sum|F~obs~ - F~calc~| * R = --------------------- * sum|F~obs~| * * F~obs~ = the observed structure-factor amplitudes * F~calc~ = the calculated structure-factor amplitudes * * sum is taken over the specified reflections * @return FloatColumn */ public FloatColumn getLsRFactorObs() { return delegate.getColumn("ls_R_factor_obs", DelegatingFloatColumn::new); } /** * Residual factor R for reflections that satisfy the resolution * limits established by _refine.ls_d_res_high and * _refine.ls_d_res_low and the observation limit established by * _reflns.observed_criterion, and that were used as the test * reflections (i.e. were excluded from the refinement) when the * refinement included the calculation of a 'free' R factor. * Details of how reflections were assigned to the working and * test sets are given in _reflns.R_free_details. * * sum|F~obs~ - F~calc~| * R = --------------------- * sum|F~obs~| * * F~obs~ = the observed structure-factor amplitudes * F~calc~ = the calculated structure-factor amplitudes * * sum is taken over the specified reflections * @return FloatColumn */ public FloatColumn getLsRFactorRFree() { return delegate.getColumn("ls_R_factor_R_free", DelegatingFloatColumn::new); } /** * The estimated error in _refine.ls_R_factor_R_free. * The method used to estimate the error is described in the * item _refine.ls_R_factor_R_free_error_details. * @return FloatColumn */ public FloatColumn getLsRFactorRFreeError() { return delegate.getColumn("ls_R_factor_R_free_error", DelegatingFloatColumn::new); } /** * Special aspects of the method used to estimated the error in * _refine.ls_R_factor_R_free. * @return StrColumn */ public StrColumn getLsRFactorRFreeErrorDetails() { return delegate.getColumn("ls_R_factor_R_free_error_details", DelegatingStrColumn::new); } /** * Residual factor R for reflections that satisfy the resolution * limits established by _refine.ls_d_res_high and * _refine.ls_d_res_low and the observation limit established by * _reflns.observed_criterion, and that were used as the working * reflections (i.e. were included in the refinement) when the * refinement included the calculation of a 'free' R factor. * Details of how reflections were assigned to the working and * test sets are given in _reflns.R_free_details. * * _refine.ls_R_factor_obs should not be confused with * _refine.ls_R_factor_R_work; the former reports the results of a * refinement in which all observed reflections were used, the * latter a refinement in which a subset of the observed * reflections were excluded from refinement for the calculation * of a 'free' R factor. However, it would be meaningful to quote * both values if a 'free' R factor were calculated for most of * the refinement, but all of the observed reflections were used * in the final rounds of refinement; such a protocol should be * explained in _refine.details. * * sum|F~obs~ - F~calc~| * R = --------------------- * sum|F~obs~| * * F~obs~ = the observed structure-factor amplitudes * F~calc~ = the calculated structure-factor amplitudes * * sum is taken over the specified reflections * @return FloatColumn */ public FloatColumn getLsRFactorRWork() { return delegate.getColumn("ls_R_factor_R_work", DelegatingFloatColumn::new); } /** * Residual factor R(Fsqd) for reflections that satisfy the * resolution limits established by _refine.ls_d_res_high and * _refine.ls_d_res_low and the observation limit established by * _reflns.observed_criterion, calculated on the squares of the * observed and calculated structure-factor amplitudes. * * sum|F~obs~^2^ - F~calc~^2^| * R(Fsqd) = --------------------------- * sum|F~obs~^2^| * * F~obs~^2^ = squares of the observed structure-factor amplitudes * F~calc~^2^ = squares of the calculated structure-factor * amplitudes * * sum is taken over the specified reflections * @return FloatColumn */ public FloatColumn getLsRFsqdFactorObs() { return delegate.getColumn("ls_R_Fsqd_factor_obs", DelegatingFloatColumn::new); } /** * Residual factor R(I) for reflections that satisfy the * resolution limits established by _refine.ls_d_res_high and * _refine.ls_d_res_low and the observation limit established by * _reflns.observed_criterion, calculated on the estimated * reflection intensities. * * This is most often calculated in Rietveld refinements against * powder data, where it is referred to as R~B~ or R~Bragg~. * * sum|I~obs~ - I~calc~| * R(I) = --------------------- * sum|I~obs~| * * I~obs~ = the net observed intensities * I~calc~ = the net calculated intensities * * sum is taken over the specified reflections * @return FloatColumn */ public FloatColumn getLsRIFactorObs() { return delegate.getColumn("ls_R_I_factor_obs", DelegatingFloatColumn::new); } /** * The ratio of the total number of observations of the * reflections that satisfy the resolution limits established by * _refine.ls_d_res_high and _refine.ls_d_res_low to the number * of crystallographically unique reflections that satisfy the * same limits. * @return FloatColumn */ public FloatColumn getLsRedundancyReflnsAll() { return delegate.getColumn("ls_redundancy_reflns_all", DelegatingFloatColumn::new); } /** * The ratio of the total number of observations of the * reflections that satisfy the resolution limits established by * _refine.ls_d_res_high and _refine.ls_d_res_low and the * observation limit established by _reflns.observed_criterion to * the number of crystallographically unique reflections that * satisfy the same limits. * @return FloatColumn */ public FloatColumn getLsRedundancyReflnsObs() { return delegate.getColumn("ls_redundancy_reflns_obs", DelegatingFloatColumn::new); } /** * The least-squares goodness-of-fit parameter S' for all * reflections after the final cycle of least-squares refinement. * This parameter explicitly includes the restraints applied * in the least-squares process. See also the definition of * _refine.ls_goodness_of_fit_all. * * ( sum |w |Y~obs~ - Y~calc~|^2^| )^1/2^ * ( + sum~r~|w~r~ |P~calc~ - P~targ~|^2^| ) * S' = ( ------------------------------------- ) * ( N~ref~ + N~restr~ - N~param~ ) * * Y~obs~ = the observed coefficients * (see _refine.ls_structure_factor_coef) * Y~calc~ = the calculated coefficients * (see _refine.ls_structure_factor_coef) * w = the least-squares reflection weight * [1/(e.s.d. squared)] * * P~calc~ = the calculated restraint values * P~targ~ = the target restraint values * w~r~ = the restraint weight * * N~ref~ = the number of reflections used in the refinement * (see _refine.ls_number_reflns_obs) * N~restr~ = the number of restraints * (see _refine.ls_number_restraints) * N~param~ = the number of refined parameters * (see _refine.ls_number_parameters) * * sum is taken over the specified reflections * sumr is taken over the restraints * @return FloatColumn */ public FloatColumn getLsRestrainedSAll() { return delegate.getColumn("ls_restrained_S_all", DelegatingFloatColumn::new); } /** * The least-squares goodness-of-fit parameter S' for reflection * data classified as observed (see _reflns.observed_criterion) * after the final cycle of least-squares refinement. This * parameter explicitly includes the restraints applied in * the least-squares process. See also the definition of * _refine.ls_goodness_of_fit_obs. * * ( sum |w |Y~obs~ - Y~calc~|^2^| )^1/2^ * ( + sum~r~|w~r~ |P~calc~ - P~targ~|^2^| ) * S' = ( ------------------------------------- ) * ( N~ref~ + N~restr~ - N~param~ ) * * Y~obs~ = the observed coefficients * (see _refine.ls_structure_factor_coef) * Y~calc~ = the calculated coefficients * (see _refine.ls_structure_factor_coef) * w = the least-squares reflection weight * [1/(e.s.d. squared)] * * P~calc~ = the calculated restraint values * P~targ~ = the target restraint values * w~r~ = the restraint weight * * N~ref~ = the number of reflections used in the refinement * (see _refine.ls_number_reflns_obs) * N~restr~ = the number of restraints * (see _refine.ls_number_restraints) * N~param~ = the number of refined parameters * (see _refine.ls_number_parameters) * * sum is taken over the specified reflections * sumr is taken over the restraints * @return FloatColumn */ public FloatColumn getLsRestrainedSObs() { return delegate.getColumn("ls_restrained_S_obs", DelegatingFloatColumn::new); } /** * The largest ratio of the final least-squares parameter shift * to the final standard uncertainty (estimated standard * deviation). * @return FloatColumn */ public FloatColumn getLsShiftOverEsdMax() { return delegate.getColumn("ls_shift_over_esd_max", DelegatingFloatColumn::new); } /** * The average ratio of the final least-squares parameter shift * to the final standard uncertainty (estimated standard * deviation). * @return FloatColumn */ public FloatColumn getLsShiftOverEsdMean() { return delegate.getColumn("ls_shift_over_esd_mean", DelegatingFloatColumn::new); } /** * Structure-factor coefficient |F|, F^2^ or I used in the least- * squares refinement process. * @return StrColumn */ public StrColumn getLsStructureFactorCoef() { return delegate.getColumn("ls_structure_factor_coef", DelegatingStrColumn::new); } /** * A description of special aspects of the weighting scheme used * in least-squares refinement. Used to describe the weighting * when the value of _refine.ls_weighting_scheme is specified * as 'calc'. * @return StrColumn */ public StrColumn getLsWeightingDetails() { return delegate.getColumn("ls_weighting_details", DelegatingStrColumn::new); } /** * The weighting scheme applied in the least-squares process. The * standard code may be followed by a description of the weight * (but see _refine.ls_weighting_details for a preferred approach). * @return StrColumn */ public StrColumn getLsWeightingScheme() { return delegate.getColumn("ls_weighting_scheme", DelegatingStrColumn::new); } /** * Weighted residual factor wR for all reflections that satisfy the * resolution limits established by _refine.ls_d_res_high and * _refine.ls_d_res_low. * * ( sum|w |Y~obs~ - Y~calc~|^2^| )^1/2^ * wR = ( ---------------------------- ) * ( sum|w Y~obs~^2^| ) * * Y~obs~ = the observed amplitude specified by * _refine.ls_structure_factor_coef * Y~calc~ = the calculated amplitude specified by * _refine.ls_structure_factor_coef * w = the least-squares weight * * sum is taken over the specified reflections * @return FloatColumn */ public FloatColumn getLsWRFactorAll() { return delegate.getColumn("ls_wR_factor_all", DelegatingFloatColumn::new); } /** * Weighted residual factor wR for reflections that satisfy the * resolution limits established by _refine.ls_d_res_high and * _refine.ls_d_res_low and the observation limit established by * _reflns.observed_criterion. * * ( sum|w |Y~obs~ - Y~calc~|^2^| )^1/2^ * wR = ( ---------------------------- ) * ( sum|w Y~obs~^2^| ) * * Y~obs~ = the observed amplitude specified by * _refine.ls_structure_factor_coef * Y~calc~ = the calculated amplitude specified by * _refine.ls_structure_factor_coef * w = the least-squares weight * * sum is taken over the specified reflections * @return FloatColumn */ public FloatColumn getLsWRFactorObs() { return delegate.getColumn("ls_wR_factor_obs", DelegatingFloatColumn::new); } /** * Weighted residual factor wR for reflections that satisfy the * resolution limits established by _refine.ls_d_res_high and * _refine.ls_d_res_low and the observation limit established by * _reflns.observed_criterion, and that were used as the test * reflections (i.e. were excluded from the refinement) when the * refinement included the calculation of a 'free' R factor. * Details of how reflections were assigned to the working and * test sets are given in _reflns.R_free_details. * * ( sum|w |Y~obs~ - Y~calc~|^2^| )^1/2^ * wR = ( ---------------------------- ) * ( sum|w Y~obs~^2^| ) * * Y~obs~ = the observed amplitude specified by * _refine.ls_structure_factor_coef * Y~calc~ = the calculated amplitude specified by * _refine.ls_structure_factor_coef * w = the least-squares weight * * sum is taken over the specified reflections * @return FloatColumn */ public FloatColumn getLsWRFactorRFree() { return delegate.getColumn("ls_wR_factor_R_free", DelegatingFloatColumn::new); } /** * Weighted residual factor wR for reflections that satisfy the * resolution limits established by _refine.ls_d_res_high and * _refine.ls_d_res_low and the observation limit established by * _reflns.observed_criterion, and that were used as the working * reflections (i.e. were included in the refinement) when the * refinement included the calculation of a 'free' R factor. * Details of how reflections were assigned to the working and * test sets are given in _reflns.R_free_details. * * ( sum|w |Y~obs~ - Y~calc~|^2^| )^1/2^ * wR = ( ---------------------------- ) * ( sum|w Y~obs~^2^| ) * * Y~obs~ = the observed amplitude specified by * _refine.ls_structure_factor_coef * Y~calc~ = the calculated amplitude specified by * _refine.ls_structure_factor_coef * w = the least-squares weight * * sum is taken over the specified reflections * @return FloatColumn */ public FloatColumn getLsWRFactorRWork() { return delegate.getColumn("ls_wR_factor_R_work", DelegatingFloatColumn::new); } /** * The maximum value for occupancy found in the coordinate set. * @return FloatColumn */ public FloatColumn getOccupancyMax() { return delegate.getColumn("occupancy_max", DelegatingFloatColumn::new); } /** * The minimum value for occupancy found in the coordinate set. * @return FloatColumn */ public FloatColumn getOccupancyMin() { return delegate.getColumn("occupancy_min", DelegatingFloatColumn::new); } /** * Special aspects of the solvent model used during refinement. * @return StrColumn */ public StrColumn getSolventModelDetails() { return delegate.getColumn("solvent_model_details", DelegatingStrColumn::new); } /** * The value of the BSOL solvent-model parameter describing * the average isotropic displacement parameter of disordered * solvent atoms. * * This is one of the two parameters (the other is * _refine.solvent_model_param_ksol) in Tronrud's method of * modelling the contribution of bulk solvent to the * scattering. The standard scale factor is modified according * to the expression * * k0 exp(-B0 * s^2^)[1-KSOL * exp(-BSOL * s^2^)] * * where k0 and B0 are the scale factors for the protein. * * Ref: Tronrud, D. E. (1997). Methods Enzymol. 277, 243-268. * @return FloatColumn */ public FloatColumn getSolventModelParamBsol() { return delegate.getColumn("solvent_model_param_bsol", DelegatingFloatColumn::new); } /** * The value of the KSOL solvent-model parameter describing * the ratio of the electron density in the bulk solvent to the * electron density in the molecular solute. * * This is one of the two parameters (the other is * _refine.solvent_model_param_bsol) in Tronrud's method of * modelling the contribution of bulk solvent to the * scattering. The standard scale factor is modified according * to the expression * * k0 exp(-B0 * s^2^)[1-KSOL * exp(-BSOL * s^2^)] * * where k0 and B0 are the scale factors for the protein. * * Ref: Tronrud, D. E. (1997). Methods Enzymol. 277, 243-268. * @return FloatColumn */ public FloatColumn getSolventModelParamKsol() { return delegate.getColumn("solvent_model_param_ksol", DelegatingFloatColumn::new); } /** * The Pearson correlation coefficient between the observed (merged) * intensities and the intensities calculated from a model for reflections * included in the refinement (work reflections). * * The correlation coefficient is scale-independent and gives * an idea of the quality of the refined model. * * <Io Ic> - <Io> <Ic> * Corr = ---------------------------------------------- * SQRT{<Io^2^>-<Io>^2^} SQRT{<Ic^2^>-<Ic>^2^} * * Io = observed intensities * Ic = |Fc|^2^ = calculated intensities * <> denotes the average value, where the average is taken over * the reflections included in the refinement (work reflections) * @return FloatColumn */ public FloatColumn getCorrelationCoeffIToFcsqdWork() { return delegate.getColumn("correlation_coeff_I_to_Fcsqd_work", DelegatingFloatColumn::new); } /** * The Pearson correlation coefficient between the observed (merged) * intensities and the intensities calculated from a model for reflections * not included in the refinement (free reflections). * * The correlation coefficient is scale-independent and gives * an idea of the quality of the refined model. * * <Io Ic> - <Io> <Ic> * Corr = ---------------------------------------------- * SQRT{<Io^2^>-<Io>^2^} SQRT{<Ic^2^>-<Ic>^2^} * * Io = observed intensities * Ic = |Fc|^2^ = calculated intensities * <> denotes the average value, where the average is taken over * the reflections not included in the refinement (free reflections) * @return FloatColumn */ public FloatColumn getCorrelationCoeffIToFcsqdFree() { return delegate.getColumn("correlation_coeff_I_to_Fcsqd_free", DelegatingFloatColumn::new); } /** * The crystallographic reliability index Rcomplete for * reflections that satisfy the resolution limits * established by _refine.ls_d_res_high and * _refine.ls_d_res_low and the observation limit * established by _reflns.observed_criterion * * Ref: Luebben, J., Gruene, T., (2015). Proc.Nat.Acad.Sci. 112(29) 8999-9003 * @return FloatColumn */ public FloatColumn getPdbxRComplete() { return delegate.getColumn("pdbx_R_complete", DelegatingFloatColumn::new); } /** * Residual factor for the reflections (with number given by * _reflns.number_gt) judged significantly intense (i.e. satisfying * the threshold specified by _reflns.threshold_expression) * and included in the refinement. The reflections also satisfy * the resolution limits established by _refine.ls_d_res_high and * _refine.ls_d_res_low. This is the conventional R * factor. See also _refine.ls_wR_factor_ definitions. * * sum | F(obs) - F(calc) | * R = ------------------------ * sum | F(obs) | * * F(obs) = the observed structure-factor amplitudes * F(calc) = the calculated structure-factor amplitudes * * and the sum is taken over the specified reflections * @return FloatColumn */ public FloatColumn getLsRFactorGt() { return delegate.getColumn("ls_R_factor_gt", DelegatingFloatColumn::new); } /** * The least-squares goodness-of-fit parameter S for * significantly intense reflections (see * _reflns.threshold_expression) after the final cycle of * refinement. Ideally, account should be taken of parameters * restrained in the least-squares refinement. See also * _refine.ls_restrained_S_ definitions. * * { sum { w [ Y(obs) - Y(calc) ]^2^ } }^1/2^ * S = { ----------------------------------- } * { Nref - Nparam } * * Y(obs) = the observed coefficients * (see _refine_ls_structure_factor_coef) * Y(calc) = the calculated coefficients * (see _refine_ls_structure_factor_coef) * w = the least-squares reflection weight * [1/(u^2^)] * u = standard uncertainty * * Nref = the number of reflections used in the refinement * Nparam = the number of refined parameters * * and the sum is taken over the specified reflections * @return FloatColumn */ public FloatColumn getLsGoodnessOfFitGt() { return delegate.getColumn("ls_goodness_of_fit_gt", DelegatingFloatColumn::new); } /** * The least-squares goodness-of-fit parameter S for all * reflections included in the refinement after the final cycle * of refinement. Ideally, account should be taken of parameters * restrained in the least-squares refinement. See also * _refine_ls_restrained_S_ definitions. * * { sum | w | Y(obs) - Y(calc) |^2^ | }^1/2^ * S = { ----------------------------------- } * { Nref - Nparam } * * Y(obs) = the observed coefficients * (see _refine_ls_structure_factor_coef) * Y(calc) = the calculated coefficients * (see _refine_ls_structure_factor_coef) * w = the least-squares reflection weight * [1/(u^2^)] * u = standard uncertainty * * Nref = the number of reflections used in the refinement * Nparam = the number of refined parameters * * and the sum is taken over the specified reflections * @return FloatColumn */ public FloatColumn getLsGoodnessOfFitRef() { return delegate.getColumn("ls_goodness_of_fit_ref", DelegatingFloatColumn::new); } /** * The largest ratio of the final least-squares parameter * shift to the final standard uncertainty. * @return FloatColumn */ public FloatColumn getLsShiftOverSuMax() { return delegate.getColumn("ls_shift_over_su_max", DelegatingFloatColumn::new); } /** * An upper limit for the largest ratio of the final * least-squares parameter shift to the final * standard uncertainty. This item is used when the largest * value of the shift divided by the final standard uncertainty * is too small to measure. * @return FloatColumn */ public FloatColumn getLsShiftOverSuMaxLt() { return delegate.getColumn("ls_shift_over_su_max_lt", DelegatingFloatColumn::new); } /** * The average ratio of the final least-squares parameter * shift to the final standard uncertainty. * @return FloatColumn */ public FloatColumn getLsShiftOverSuMean() { return delegate.getColumn("ls_shift_over_su_mean", DelegatingFloatColumn::new); } /** * An upper limit for the average ratio of the final * least-squares parameter shift to the * final standard uncertainty. This * item is used when the average value of the shift divided by * the final standard uncertainty is too small to measure. * @return FloatColumn */ public FloatColumn getLsShiftOverSuMeanLt() { return delegate.getColumn("ls_shift_over_su_mean_lt", DelegatingFloatColumn::new); } /** * Data cutoff (SIGMA(I)) * @return FloatColumn */ public FloatColumn getPdbxLsSigmaI() { return delegate.getColumn("pdbx_ls_sigma_I", DelegatingFloatColumn::new); } /** * Data cutoff (SIGMA(F)) * @return FloatColumn */ public FloatColumn getPdbxLsSigmaF() { return delegate.getColumn("pdbx_ls_sigma_F", DelegatingFloatColumn::new); } /** * Data cutoff (SIGMA(F^2)) * @return FloatColumn */ public FloatColumn getPdbxLsSigmaFsqd() { return delegate.getColumn("pdbx_ls_sigma_Fsqd", DelegatingFloatColumn::new); } /** * Value of F at "high end" of data cutoff. * @return FloatColumn */ public FloatColumn getPdbxDataCutoffHighAbsF() { return delegate.getColumn("pdbx_data_cutoff_high_absF", DelegatingFloatColumn::new); } /** * Value of RMS |F| used as high data cutoff. * @return FloatColumn */ public FloatColumn getPdbxDataCutoffHighRmsAbsF() { return delegate.getColumn("pdbx_data_cutoff_high_rms_absF", DelegatingFloatColumn::new); } /** * Value of F at "low end" of data cutoff. * @return FloatColumn */ public FloatColumn getPdbxDataCutoffLowAbsF() { return delegate.getColumn("pdbx_data_cutoff_low_absF", DelegatingFloatColumn::new); } /** * Whether the structure was refined with indvidual * isotropic, anisotropic or overall temperature factor. * @return StrColumn */ public StrColumn getPdbxIsotropicThermalModel() { return delegate.getColumn("pdbx_isotropic_thermal_model", DelegatingStrColumn::new); } /** * Whether the cross validataion method was used through * out or only at the end. * @return StrColumn */ public StrColumn getPdbxLsCrossValidMethod() { return delegate.getColumn("pdbx_ls_cross_valid_method", DelegatingStrColumn::new); } /** * Method(s) used to determine the structure. * @return StrColumn */ public StrColumn getPdbxMethodToDetermineStruct() { return delegate.getColumn("pdbx_method_to_determine_struct", DelegatingStrColumn::new); } /** * Starting model for refinement. Starting model for * molecular replacement should refer to a previous * structure or experiment. * @return StrColumn */ public StrColumn getPdbxStartingModel() { return delegate.getColumn("pdbx_starting_model", DelegatingStrColumn::new); } /** * Stereochemistry target values used in refinement. * @return StrColumn */ public StrColumn getPdbxStereochemistryTargetValues() { return delegate.getColumn("pdbx_stereochemistry_target_values", DelegatingStrColumn::new); } /** * Details of the manner in which the cross validation * reflections were selected. * @return StrColumn */ public StrColumn getPdbxRFreeSelectionDetails() { return delegate.getColumn("pdbx_R_Free_selection_details", DelegatingStrColumn::new); } /** * Special case of stereochemistry target values used * in SHELXL refinement. * @return StrColumn */ public StrColumn getPdbxStereochemTargetValSpecCase() { return delegate.getColumn("pdbx_stereochem_target_val_spec_case", DelegatingStrColumn::new); } /** * Overall estimated standard uncertainties of positional * parameters based on R value. * @return FloatColumn */ public FloatColumn getPdbxOverallESUR() { return delegate.getColumn("pdbx_overall_ESU_R", DelegatingFloatColumn::new); } /** * Overall estimated standard uncertainties of positional parameters based on R free value. * @return FloatColumn */ public FloatColumn getPdbxOverallESURFree() { return delegate.getColumn("pdbx_overall_ESU_R_Free", DelegatingFloatColumn::new); } /** * For bulk solvent mask calculation, the value by which the vdw radii of non-ion atoms (like carbon) are increased and used. * @return FloatColumn */ public FloatColumn getPdbxSolventVdwProbeRadii() { return delegate.getColumn("pdbx_solvent_vdw_probe_radii", DelegatingFloatColumn::new); } /** * For bulk solvent mask calculation, the amount that the ionic radii of atoms, which can be ions, are increased used. * @return FloatColumn */ public FloatColumn getPdbxSolventIonProbeRadii() { return delegate.getColumn("pdbx_solvent_ion_probe_radii", DelegatingFloatColumn::new); } /** * For bulk solvent mask calculation, amount mask is shrunk after taking away atoms with new radii and a constant value assigned to this new region. * @return FloatColumn */ public FloatColumn getPdbxSolventShrinkageRadii() { return delegate.getColumn("pdbx_solvent_shrinkage_radii", DelegatingFloatColumn::new); } /** * Real space R factor of electron density for all atoms. * * The real space R factor is calculated by the equation * * R_real = [Sum~i (|Dobs - Dcal|)]/[Sum~i (|Dobs + Dcal|)] * * Where: * Dobs is the observed electron density, * Dcal is the calculated electron density, * summation is for all the grid points * * Ref: Branden, C.I. & Jones, T.A. (1990). Nature, 343, 687-689 * @return FloatColumn */ public FloatColumn getPdbxRealSpaceR() { return delegate.getColumn("pdbx_real_space_R", DelegatingFloatColumn::new); } /** * The density correlation coefficient is calculated from atomic * densities of (2Fobs-Fcalc) map - "Robs" and the model * map (Fcalc) - "Rcalc" : * * D_corr = <Robs><Rcalc>/sqrt(<Robs**2><Rcalc**2>) * * where <Robs> is the mean of "observed" densities of all atoms * * <Rcalc> is the mean of "calculated" densities of * all atoms. * * The value of density for some atom from map R(x) is: * * sum_i ( R(xi) * Ratom(xi - xa) ) * Dens = ---------------------------------- * sum_i ( Ratom(xi - xa) ) * * where Ratom(x) is atomic electron density for the x-th grid point. * xa - vector of the centre of atom. * xi - vector of the i-th point of grid. * Sum is taken over all grid points which have distance * from the center of the atom less than the Radius_limit. * For all atoms Radius_limit = 2.5 A. * * Ref: Vaguine, A.A., Richelle, J. & Wodak, S.J. (1999). Acta Cryst. D55,199-205 * @return FloatColumn */ public FloatColumn getPdbxDensityCorrelation() { return delegate.getColumn("pdbx_density_correlation", DelegatingFloatColumn::new); } /** * The total number of powder patterns used. * @return IntColumn */ public IntColumn getPdbxPdNumberOfPowderPatterns() { return delegate.getColumn("pdbx_pd_number_of_powder_patterns", DelegatingIntColumn::new); } /** * The total number of data points in the processed diffractogram. * @return IntColumn */ public IntColumn getPdbxPdNumberOfPoints() { return delegate.getColumn("pdbx_pd_number_of_points", DelegatingIntColumn::new); } /** * The total number of points in the measured * diffractogram. * @return IntColumn */ public IntColumn getPdbxPdMeasNumberOfPoints() { return delegate.getColumn("pdbx_pd_meas_number_of_points", DelegatingIntColumn::new); } /** * Rietveld/Profile fit R factors. * Note that the R factor computed for Rietveld refinements * using the extracted reflection intensity values (often * called the Rietveld or Bragg R factor, R~B~) is not properly * a profile R factor. * pdbx_pd_proc_ls_prof_R_factor, often called R~p~, is an * unweighted fitness metric for the agreement between the * observed and computed diffraction patterns * R~p~ = sum~i~ | I~obs~(i) - I~calc~(i) | * / sum~i~ ( I~obs~(i) ) * Note that in the above equations, * w(i) is the weight for the ith data point * I~obs~(i) is the observed intensity for the ith data * point, sometimes referred to as y~i~(obs) or * y~oi~. * I~calc~(i) is the computed intensity for the ith data * point with background and other corrections * applied to match the scale of the observed dataset, * sometimes referred to as y~i~(calc) or * y~ci~. * n is the total number of data points (see _refine.pdbx_pd_number_of_points) * less the number of data points excluded from the refinement. * p is the total number of refined parameters. * @return FloatColumn */ public FloatColumn getPdbxPdProcLsProfRFactor() { return delegate.getColumn("pdbx_pd_proc_ls_prof_R_factor", DelegatingFloatColumn::new); } /** * Rietveld/Profile fit R factors. * Note that the R factor computed for Rietveld refinements * using the extracted reflection intensity values (often * called the Rietveld or Bragg R factor, R~B~) is not properly * a profile R factor. * pdbx_pd_proc_ls_prof_wR_factor often called R~wp~, is a * weighted fitness metric for the agreement between the * observed and computed diffraction patterns * R~wp~ = SQRT { * sum~i~ ( w(i) [ I~obs~(i) - I~calc~(i) ]^2^ ) * / sum~i~ ( w(i) [I~obs~(i)]^2^ ) } * Note that in the above equations, * w(i) is the weight for the ith data point * I~obs~(i) is the observed intensity for the ith data * point, sometimes referred to as y~i~(obs) or * y~oi~. * I~calc~(i) is the computed intensity for the ith data * point with background and other corrections * applied to match the scale of the observed dataset, * sometimes referred to as y~i~(calc) or * y~ci~. * n is the total number of data points (see _refine.pdbx_pd_number_of_points) * less the number of data points excluded from the refinement. * p is the total number of refined parameters. * @return FloatColumn */ public FloatColumn getPdbxPdProcLsProfWRFactor() { return delegate.getColumn("pdbx_pd_proc_ls_prof_wR_factor", DelegatingFloatColumn::new); } /** * The correlation coefficient between the observed and * calculated structure factors for reflections included in * the refinement. This correlation factor is found in the * fitting using the Levenberg-Marquardt algorithm to search * for the minimum value of chisquare. Almost all computer * codes for Rietveld refinement employ the Gauss-Newton algorithm * to find parameters which minimize the weighted sum of squares * of the residuals. * A description of the equations is given on * http://www.water.hut.fi/~tkarvone/fr_org_s.htm * @return FloatColumn */ public FloatColumn getPdbxPdMarquardtCorrelationCoeff() { return delegate.getColumn("pdbx_pd_Marquardt_correlation_coeff", DelegatingFloatColumn::new); } /** * Residual factor R for reflections that satisfy the resolution * limits established by _refine.ls_d_res_high and * _refine.ls_d_res_low and the observation limit established by * _reflns.observed_criterion. * sum|F~obs~**2 - F~calc~**2| * R = --------------------- * sum|F~obs~**2| * F~obs~ = the observed structure-factor amplitudes * F~calc~ = the calculated structure-factor amplitudes * sum is taken over the specified reflections * @return FloatColumn */ public FloatColumn getPdbxPdFsqrdRFactor() { return delegate.getColumn("pdbx_pd_Fsqrd_R_factor", DelegatingFloatColumn::new); } /** * The least squares refinement "band matrix" approximation to the full matrix. * @return IntColumn */ public IntColumn getPdbxPdLsMatrixBandWidth() { return delegate.getColumn("pdbx_pd_ls_matrix_band_width", DelegatingIntColumn::new); } /** * The overall phase error for all reflections after refinement using * the current refinement target. * @return FloatColumn */ public FloatColumn getPdbxOverallPhaseError() { return delegate.getColumn("pdbx_overall_phase_error", DelegatingFloatColumn::new); } /** * The overall standard uncertainty (estimated standard deviation) * of the displacement parameters based on the crystallographic * R-free value, expressed in a formalism known as the dispersion * precision indicator (DPI). * * Ref: Cruickshank, D. W. J. (1999). Acta Cryst. D55, 583-601. * @return FloatColumn */ public FloatColumn getPdbxOverallSURFreeCruickshankDPI() { return delegate.getColumn("pdbx_overall_SU_R_free_Cruickshank_DPI", DelegatingFloatColumn::new); } /** * The overall standard uncertainty (estimated standard deviation) * of the displacement parameters based on the crystallographic * R-free value, expressed in a formalism known as the dispersion * precision indicator (DPI). * * Ref: Blow, D (2002) Acta Cryst. D58, 792-797 * @return FloatColumn */ public FloatColumn getPdbxOverallSURFreeBlowDPI() { return delegate.getColumn("pdbx_overall_SU_R_free_Blow_DPI", DelegatingFloatColumn::new); } /** * The overall standard uncertainty (estimated standard deviation) * of the displacement parameters based on the crystallographic * R value, expressed in a formalism known as the dispersion * precision indicator (DPI). * * Ref: Blow, D (2002) Acta Cryst. D58, 792-797 * @return FloatColumn */ public FloatColumn getPdbxOverallSURBlowDPI() { return delegate.getColumn("pdbx_overall_SU_R_Blow_DPI", DelegatingFloatColumn::new); } /** * A flag for TLS refinements identifying the type of atomic displacement parameters stored * in _atom_site.B_iso_or_equiv. * @return StrColumn */ public StrColumn getPdbxTLSResidualADPFlag() { return delegate.getColumn("pdbx_TLS_residual_ADP_flag", DelegatingStrColumn::new); } /** * An identifier for the diffraction data set used in this refinement. * * Multiple diffraction data sets specified as a comma separated list. * @return StrColumn */ public StrColumn getPdbxDiffrnId() { return delegate.getColumn("pdbx_diffrn_id", DelegatingStrColumn::new); } /** * The overall standard uncertainty (estimated standard deviation) * of the displacement parameters based on a maximum-likelihood * residual. * * The overall standard uncertainty (sigma~B~)^2^ gives an idea * of the uncertainty in the B values of averagely defined * atoms (atoms with B values equal to the average B value). * * N~a~ * (sigma~B~)^2^ = 8 ---------------------------------------------- * sum~i~ {[1/Sigma - (E~o~)^2^ (1-m^2^)](SUM_AS)s^4^} * * N~a~ = number of atoms * E~o~ = normalized structure factors * m = figure of merit of phases of reflections * included in the summation * s = reciprocal-space vector * * SUM_AS = (sigma~A~)^2^/Sigma^2^ * Sigma = (sigma~{E;exp}~)^2^ + epsilon [1-(sigma~A~)^2^] * sigma~{E;exp}~ = experimental uncertainties of normalized * structure factors * sigma~A~ = <cos 2 pi s delta~x~> SQRT(Sigma~P~/Sigma~N~) * estimated using maximum likelihood * Sigma~P~ = sum~{atoms in model}~ f^2^ * Sigma~N~ = sum~{atoms in crystal}~ f^2^ * f = atom form factor * delta~x~ = expected error * epsilon = multiplicity of diffracting plane * * summation is over all reflections included in refinement * * Ref: (sigma~A~ estimation) "Refinement of macromolecular * structures by the maximum-likelihood method", * Murshudov, G. N., Vagin, A. A. & Dodson, E. J. (1997). * Acta Cryst. D53, 240-255. * * (SU B estimation) Murshudov, G. N. & Dodson, * E. J. (1997). Simplified error estimation a la * Cruickshank in macromolecular crystallography. * CCP4 Newsletter on Protein Crystallography, No. 33, * January 1997, pp. 31-39. * * http://www.ccp4.ac.uk/newsletters/newsletter33/murshudov.html * @return FloatColumn */ public FloatColumn getOverallSUB() { return delegate.getColumn("overall_SU_B", DelegatingFloatColumn::new); } /** * The overall standard uncertainty (estimated standard deviation) * of the positional parameters based on a maximum likelihood * residual. * * The overall standard uncertainty (sigma~X~)^2^ gives an * idea of the uncertainty in the position of averagely * defined atoms (atoms with B values equal to average B value) * * 3 N~a~ * (sigma~X~)^2^ = --------------------------------------------------------- * 8 pi^2^ sum~i~ {[1/Sigma - (E~o~)^2^ (1-m^2^)](SUM_AS)s^2^} * * N~a~ = number of atoms * E~o~ = normalized structure factors * m = figure of merit of phases of reflections * included in the summation * s = reciprocal-space vector * * SUM_AS = (sigma~A~)^2^/Sigma^2^ * Sigma = (sigma~{E;exp}~)^2^ + epsilon [1-(sigma~A~)^2^] * sigma~{E;exp}~ = experimental uncertainties of normalized * structure factors * sigma~A~ = <cos 2 pi s delta~x~> SQRT(Sigma~P~/Sigma~N~) * estimated using maximum likelihood * Sigma~P~ = sum~{atoms in model}~ f^2^ * Sigma~N~ = sum~{atoms in crystal}~ f^2^ * f = atom form factor * delta~x~ = expected error * epsilon = multiplicity of diffracting plane * * summation is over all reflections included in refinement * * Ref: (sigma_A estimation) "Refinement of macromolecular * structures by the maximum-likelihood method", * Murshudov, G. N., Vagin, A. A. & Dodson, E. J. (1997). * Acta Cryst. D53, 240-255. * * (SU ML estimation) Murshudov, G. N. & Dodson, * E. J. (1997). Simplified error estimation a la * Cruickshank in macromolecular crystallography. * CCP4 Newsletter on Protein Crystallography, No. 33, * January 1997, pp. 31-39. * * http://www.ccp4.ac.uk/newsletters/newsletter33/murshudov.html * @return FloatColumn */ public FloatColumn getOverallSUML() { return delegate.getColumn("overall_SU_ML", DelegatingFloatColumn::new); } /** * The overall standard uncertainty (estimated standard deviation) * of the displacement parameters based on the crystallographic * R value, expressed in a formalism known as the dispersion * precision indicator (DPI). * * The overall standard uncertainty (sigma~B~) gives an idea * of the uncertainty in the B values of averagely defined * atoms (atoms with B values equal to the average B value). * * N~a~ * (sigma~B~)^2^ = 0.65 ---------- (R~value~)^2^ (D~min~)^2^ C^-2/3^ * (N~o~-N~p~) * * * N~a~ = number of atoms included in refinement * N~o~ = number of observations * N~p~ = number of parameters refined * R~value~ = conventional crystallographic R value * D~min~ = maximum resolution * C = completeness of data * * Ref: Cruickshank, D. W. J. (1999). Acta Cryst. D55, 583-601. * * Murshudov, G. N. & Dodson, * E. J. (1997). Simplified error estimation a la * Cruickshank in macromolecular crystallography. * CCP4 Newsletter on Protein Crystallography, No. 33, * January 1997, pp. 31-39. * * http://www.ccp4.ac.uk/newsletters/newsletter33/murshudov.html * @return FloatColumn */ public FloatColumn getOverallSURCruickshankDPI() { return delegate.getColumn("overall_SU_R_Cruickshank_DPI", DelegatingFloatColumn::new); } /** * The overall standard uncertainty (estimated standard deviation) * of the displacement parameters based on the free R value. * * The overall standard uncertainty (sigma~B~) gives an idea * of the uncertainty in the B values of averagely defined * atoms (atoms with B values equal to the average B value). * * N~a~ * (sigma~B~)^2^ = 0.65 ---------- (R~free~)^2^ (D~min~)^2^ C^-2/3^ * (N~o~-N~p~) * * * N~a~ = number of atoms included in refinement * N~o~ = number of observations * N~p~ = number of parameters refined * R~free~ = conventional free crystallographic R value calculated * using reflections not included in refinement * D~min~ = maximum resolution * C = completeness of data * * Ref: Cruickshank, D. W. J. (1999). Acta Cryst. D55, 583-601. * * Murshudov, G. N. & Dodson, * E. J. (1997). Simplified error estimation a la * Cruickshank in macromolecular crystallography. * CCP4 Newsletter on Protein Crystallography, No. 33, * January 1997, pp. 31-39. * * http://www.ccp4.ac.uk/newsletters/newsletter33/murshudov.html * @return FloatColumn */ public FloatColumn getOverallSURFree() { return delegate.getColumn("overall_SU_R_free", DelegatingFloatColumn::new); } /** * Average figure of merit of phases of reflections not included * in the refinement. * * This value is derived from the likelihood function. * * FOM = I~1~(X)/I~0~(X) * * I~0~, I~1~ = zero- and first-order modified Bessel functions * of the first kind * X = sigma~A~ |E~o~| |E~c~|/SIGMA * E~o~, E~c~ = normalized observed and calculated structure * factors * sigma~A~ = <cos 2 pi s delta~x~> SQRT(Sigma~P~/Sigma~N~) * estimated using maximum likelihood * Sigma~P~ = sum~{atoms in model}~ f^2^ * Sigma~N~ = sum~{atoms in crystal}~ f^2^ * f = form factor of atoms * delta~x~ = expected error * SIGMA = (sigma~{E;exp}~)^2^ + epsilon [1-(sigma~A~)^2^] * sigma~{E;exp}~ = uncertainties of normalized observed * structure factors * epsilon = multiplicity of the diffracting plane * * Ref: Murshudov, G. N., Vagin, A. A. & Dodson, E. J. (1997). * Acta Cryst. D53, 240-255. * @return FloatColumn */ public FloatColumn getOverallFOMFreeRSet() { return delegate.getColumn("overall_FOM_free_R_set", DelegatingFloatColumn::new); } /** * Average figure of merit of phases of reflections included in * the refinement. * * This value is derived from the likelihood function. * * FOM = I~1~(X)/I~0~(X) * * I~0~, I~1~ = zero- and first-order modified Bessel functions * of the first kind * X = sigma~A~ |E~o~| |E~c~|/SIGMA * E~o~, E~c~ = normalized observed and calculated structure * factors * sigma~A~ = <cos 2 pi s delta~x~> SQRT(Sigma~P~/Sigma~N~) * estimated using maximum likelihood * Sigma~P~ = sum~{atoms in model}~ f^2^ * Sigma~N~ = sum~{atoms in crystal}~ f^2^ * f = form factor of atoms * delta~x~ = expected error * SIGMA = (sigma~{E;exp}~)^2^ + epsilon [1-(sigma~A~)^2^] * sigma~{E;exp}~ = uncertainties of normalized observed * structure factors * epsilon = multiplicity of the diffracting plane * * Ref: Murshudov, G. N., Vagin, A. A. & Dodson, E. J. (1997). * Acta Cryst. D53, 240-255. * @return FloatColumn */ public FloatColumn getOverallFOMWorkRSet() { return delegate.getColumn("overall_FOM_work_R_set", DelegatingFloatColumn::new); } /** * Overall average Fourier Shell Correlation (avgFSC) between model and * observed structure factors for all reflections. * * The average FSC is a measure of the agreement between observed * and calculated structure factors. * * sum(N~i~ FSC~i~) * avgFSC = ---------------- * sum(N~i~) * * * N~i~ = the number of all reflections in the resolution shell i * FSC~i~ = FSC for all reflections in the i-th resolution shell calculated as: * * (sum(|F~o~| |F~c~| fom cos(phi~c~-phi~o~))) * FSC~i~ = ------------------------------------------- * (sum(|F~o~|^2^) (sum(|F~c~|^2^)))^1/2^ * * |F~o~| = amplitude of observed structure factor * |F~c~| = amplitude of calculated structure factor * phi~o~ = phase of observed structure factor * phi~c~ = phase of calculated structure factor * fom = figure of merit of the experimental phases. * * Summation of FSC~i~ is carried over all reflections in the resolution shell. * * Summation of avgFSC is carried over all resolution shells. * * * Ref: Rosenthal P.B., Henderson R. * "Optimal determination of particle orientation, absolute hand, * and contrast loss in single-particle electron cryomicroscopy. * Journal of Molecular Biology. 2003;333(4):721-745, equation (A6). * @return FloatColumn */ public FloatColumn getPdbxAverageFscOverall() { return delegate.getColumn("pdbx_average_fsc_overall", DelegatingFloatColumn::new); } /** * Average Fourier Shell Correlation (avgFSC) between model and * observed structure factors for reflections included in refinement. * * The average FSC is a measure of the agreement between observed * and calculated structure factors. * * sum(N~i~ FSC~work-i~) * avgFSC~work~ = --------------------- * sum(N~i~) * * * N~i~ = the number of working reflections in the resolution shell i * FSC~work-i~ = FSC for working reflections in the i-th resolution shell calculated as: * * (sum(|F~o~| |F~c~| fom cos(phi~c~-phi~o~))) * FSC~work-i~ = ------------------------------------------- * (sum(|F~o~|^2^) (sum(|F~c~|^2^)))^1/2^ * * |F~o~| = amplitude of observed structure factor * |F~c~| = amplitude of calculated structure factor * phi~o~ = phase of observed structure factor * phi~c~ = phase of calculated structure factor * fom = figure of merit of the experimental phases. * * Summation of FSC~work-i~ is carried over all working reflections in the resolution shell. * * Summation of avgFSC~work~ is carried over all resolution shells. * * * Ref: Rosenthal P.B., Henderson R. * "Optimal determination of particle orientation, absolute hand, * and contrast loss in single-particle electron cryomicroscopy. * Journal of Molecular Biology. 2003;333(4):721-745, equation (A6). * @return FloatColumn */ public FloatColumn getPdbxAverageFscWork() { return delegate.getColumn("pdbx_average_fsc_work", DelegatingFloatColumn::new); } /** * Average Fourier Shell Correlation (avgFSC) between model and * observed structure factors for reflections not included in refinement. * * The average FSC is a measure of the agreement between observed * and calculated structure factors. * * sum(N~i~ FSC~free-i~) * avgFSC~free~ = --------------------- * sum(N~i~) * * * N~i~ = the number of free reflections in the resolution shell i * FSC~free-i~ = FSC for free reflections in the i-th resolution shell calculated as: * * (sum(|F~o~| |F~c~| fom cos(phi~c~-phi~o~))) * FSC~free-i~ = ------------------------------------------- * (sum(|F~o~|^2^) (sum(|F~c~|^2^)))^1/2^ * * |F~o~| = amplitude of observed structure factor * |F~c~| = amplitude of calculated structure factor * phi~o~ = phase of observed structure factor * phi~c~ = phase of calculated structure factor * fom = figure of merit of the experimental phases. * * Summation of FSC~free-i~ is carried over all free reflections in the resolution shell. * * Summation of avgFSC~free~ is carried over all resolution shells. * * * Ref: Rosenthal P.B., Henderson R. * "Optimal determination of particle orientation, absolute hand, * and contrast loss in single-particle electron cryomicroscopy. * Journal of Molecular Biology. 2003;333(4):721-745, equation (A6). * @return FloatColumn */ public FloatColumn getPdbxAverageFscFree() { return delegate.getColumn("pdbx_average_fsc_free", DelegatingFloatColumn::new); } /** * Overall estimated standard uncertainties of thermal parameters * based on Maximum likelihood residual. * * Overall ESU gives an idea about uncertainties of B-values of * averagely defined atoms (atoms with B-values equal to average * B-value) * * N_a * (sigma_B)^2 = 8 ---------------------------------------------- * sum~i~ {(1/Sigma - (E_o)^2 (1-m^2)(SUM_AS)s^4} * * SUM_AS = (sigma_A)^2/Sigma^2) * N_a = number of atoms * Sigma = (sigma_{E;exp})^2 + epsilon (1-{sigma_A)^2) * E_o = normalized structure factors * sigma_{E;exp} = experimental uncertainties of normalized * structure factors * sigma_A = <cos 2 pi s delta_x> SQRT(Sigma_P/Sigma_N) * estimated using maximum likelihood * Sigma_P = sum_{atoms in model} f^2 * Sigma_N = sum_{atoms in crystal} f^2 * f = is form factor of atoms * delta_x = expected error * m = is figure of merit of phases of reflection * included in summation delta_x expected error * s = reciprocal space vector * epsilon = multiplicity of diffracting plane * * summation is over all reflections included in refinement * * Reference for sigma_A estimation: * * "Refinement of Macromolecular Structures by the * Maximum-Likelihood Method:" G.N. Murshudov, A.A.Vagin and * E.J.Dodson,(1997) Acta Crystallogr. D53, 240-255 * * Reference for ESU_ML estimation: * * "Simplified error estimation a la Cruickshank in macromolecular * crystallography", Murshudov G.N. & Dodson E.J. in the "CCP4 * Newsletter on protein crystallography" Number 33 ed. M.Winn * @return FloatColumn */ public FloatColumn getPdbxOverallESUB() { return delegate.getColumn("pdbx_overall_ESU_B", DelegatingFloatColumn::new); } /** * Overall estimated standard uncertainties of positional * parameters based on Maximum likelihood residual. * * Overall ESU gives an idea about uncertainties in the position * of averagely defined atoms (atoms with B-values equal to * average B-value) * * 3 N_a * (sigma_X)^2 = ----------------------------------------------------- * 8 pi^2 sum~i~ {(1/Sigma - (E_o)^2 (1-m^2)(SUM_AS)s^2} * * SUM_AS = (sigma_A)^2/Sigma^2) * N_a = number of atoms * Sigma = (sigma_{E;exp})^2 + epsilon (1-{sigma_A)^2) * E_o = normalized structure factors * * sigma_{E;exp} = experimental uncertainties of normalized * structure factors * sigma_A = <cos 2 pi s delta_x> SQRT(Sigma_P/Sigma_N) * estimated using maximum likelihood * Sigma_P = sum_{atoms in model} f^2 * Sigma_N = sum_{atoms in crystal} f^2 * f = is formfactor of atoms * delta_x = expected error * m = is figure of merit of phases of reflection * included in summation delta_x expected error * s = reciprocal space vector * epsilon = multiplicity of diffracting plane * * summation is over all reflections included in refinement * * Reference for sigma_A estimation: * * "Refinement of Macromolecular Structures by the * Maximum-Likelihood Method:" G.N. Murshudov, A.A.Vagin and * E.J.Dodson,(1997) Acta Crystallogr. D53, 240-255 * * Reference for ESU_ML estimation: * * Simplified error estimation a la Cruickshank in macromolecular * crystallograpy Murshudov G.N. & Dodson E.J. in the "CCP4 * Newsletter on protein crystallography" Number 33 ed. M.Winn * @return FloatColumn */ public FloatColumn getPdbxOverallESUML() { return delegate.getColumn("pdbx_overall_ESU_ML", DelegatingFloatColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/RefineAnalyze.java000066400000000000000000000341321476632315300312210ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the REFINE_ANALYZE category record details * about the refined structure that are often used to analyze the * refinement and assess its quality. A given computer program * may or may not produce values corresponding to these data * names. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class RefineAnalyze extends DelegatingCategory { public RefineAnalyze(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "entry_id": return getEntryId(); case "pdbx_refine_id": return getPdbxRefineId(); case "Luzzati_coordinate_error_free": return getLuzzatiCoordinateErrorFree(); case "Luzzati_coordinate_error_obs": return getLuzzatiCoordinateErrorObs(); case "Luzzati_d_res_low_free": return getLuzzatiDResLowFree(); case "Luzzati_d_res_low_obs": return getLuzzatiDResLowObs(); case "Luzzati_sigma_a_free": return getLuzzatiSigmaAFree(); case "Luzzati_sigma_a_free_details": return getLuzzatiSigmaAFreeDetails(); case "Luzzati_sigma_a_obs": return getLuzzatiSigmaAObs(); case "Luzzati_sigma_a_obs_details": return getLuzzatiSigmaAObsDetails(); case "number_disordered_residues": return getNumberDisorderedResidues(); case "occupancy_sum_hydrogen": return getOccupancySumHydrogen(); case "occupancy_sum_non_hydrogen": return getOccupancySumNonHydrogen(); case "RG_d_res_high": return getRGDResHigh(); case "RG_d_res_low": return getRGDResLow(); case "RG_free": return getRGFree(); case "RG_work": return getRGWork(); case "RG_free_work_ratio": return getRGFreeWorkRatio(); case "pdbx_Luzzati_d_res_high_obs": return getPdbxLuzzatiDResHighObs(); default: return new DelegatingColumn(column); } } /** * This data item is a pointer to _entry.id in the ENTRY category. * @return StrColumn */ public StrColumn getEntryId() { return delegate.getColumn("entry_id", DelegatingStrColumn::new); } /** * This data item uniquely identifies a refinement within an entry. * _refine_analyze.pdbx_refine_id can be used to distinguish the results * of joint refinements. * @return StrColumn */ public StrColumn getPdbxRefineId() { return delegate.getColumn("pdbx_refine_id", DelegatingStrColumn::new); } /** * The estimated coordinate error obtained from the plot of * the R value versus sin(theta)/lambda for the reflections * treated as a test set during refinement. * * Ref: Luzzati, V. (1952). Traitement statistique des erreurs * dans la determination des structures cristallines. Acta * Cryst. 5, 802-810. * @return FloatColumn */ public FloatColumn getLuzzatiCoordinateErrorFree() { return delegate.getColumn("Luzzati_coordinate_error_free", DelegatingFloatColumn::new); } /** * The estimated coordinate error obtained from the plot of * the R value versus sin(theta)/lambda for reflections classified * as observed. * * Ref: Luzzati, V. (1952). Traitement statistique des erreurs * dans la determination des structures cristallines. Acta * Cryst. 5, 802-810. * @return FloatColumn */ public FloatColumn getLuzzatiCoordinateErrorObs() { return delegate.getColumn("Luzzati_coordinate_error_obs", DelegatingFloatColumn::new); } /** * The value of the low-resolution cutoff used in constructing the * Luzzati plot for reflections treated as a test set during * refinement. * * Ref: Luzzati, V. (1952). Traitement statistique des erreurs * dans la determination des structures cristallines. Acta * Cryst. 5, 802-810. * @return FloatColumn */ public FloatColumn getLuzzatiDResLowFree() { return delegate.getColumn("Luzzati_d_res_low_free", DelegatingFloatColumn::new); } /** * The value of the low-resolution cutoff used in * constructing the Luzzati plot for reflections classified as * observed. * * Ref: Luzzati, V. (1952). Traitement statistique des erreurs * dans la determination des structures cristallines. Acta * Cryst. 5, 802-810. * @return FloatColumn */ public FloatColumn getLuzzatiDResLowObs() { return delegate.getColumn("Luzzati_d_res_low_obs", DelegatingFloatColumn::new); } /** * The value of sigma~a~ used in constructing the Luzzati plot for * the reflections treated as a test set during refinement. * Details of the estimation of sigma~a~ can be specified * in _refine_analyze.Luzzati_sigma_a_free_details. * * Ref: Luzzati, V. (1952). Traitement statistique des erreurs * dans la determination des structures cristallines. Acta * Cryst. 5, 802-810. * @return FloatColumn */ public FloatColumn getLuzzatiSigmaAFree() { return delegate.getColumn("Luzzati_sigma_a_free", DelegatingFloatColumn::new); } /** * Details of the estimation of sigma~a~ for the reflections * treated as a test set during refinement. * * Ref: Luzzati, V. (1952). Traitement statistique des erreurs * dans la determination des structures cristallines. Acta * Cryst. 5, 802-810. * @return StrColumn */ public StrColumn getLuzzatiSigmaAFreeDetails() { return delegate.getColumn("Luzzati_sigma_a_free_details", DelegatingStrColumn::new); } /** * The value of sigma~a~ used in constructing the Luzzati plot for * reflections classified as observed. Details of the * estimation of sigma~a~ can be specified in * _refine_analyze.Luzzati_sigma_a_obs_details. * * Ref: Luzzati, V. (1952). Traitement statistique des erreurs * dans la determination des structures cristallines. Acta * Cryst. 5, 802-810. * @return FloatColumn */ public FloatColumn getLuzzatiSigmaAObs() { return delegate.getColumn("Luzzati_sigma_a_obs", DelegatingFloatColumn::new); } /** * Special aspects of the estimation of sigma~a~ for the * reflections classified as observed. * * Ref: Luzzati, V. (1952). Traitement statistique des erreurs * dans la determination des structures cristallines. Acta * Cryst. 5, 802-810. * @return StrColumn */ public StrColumn getLuzzatiSigmaAObsDetails() { return delegate.getColumn("Luzzati_sigma_a_obs_details", DelegatingStrColumn::new); } /** * The number of discretely disordered residues in the refined * model. * @return FloatColumn */ public FloatColumn getNumberDisorderedResidues() { return delegate.getColumn("number_disordered_residues", DelegatingFloatColumn::new); } /** * The sum of the occupancies of the hydrogen atoms in the refined * model. * @return FloatColumn */ public FloatColumn getOccupancySumHydrogen() { return delegate.getColumn("occupancy_sum_hydrogen", DelegatingFloatColumn::new); } /** * The sum of the occupancies of the non-hydrogen atoms in the * refined model. * @return FloatColumn */ public FloatColumn getOccupancySumNonHydrogen() { return delegate.getColumn("occupancy_sum_non_hydrogen", DelegatingFloatColumn::new); } /** * The value of the high-resolution cutoff in angstroms * used in the calculation of the Hamilton generalized * R factor (RG) stored in _refine_analyze.RG_work and * _refine_analyze.RG_free. * * Ref: Hamilton, W. C. (1965). Acta Cryst. 18, 502-510. * @return FloatColumn */ public FloatColumn getRGDResHigh() { return delegate.getColumn("RG_d_res_high", DelegatingFloatColumn::new); } /** * The value of the low-resolution cutoff in angstroms * used in the calculation of the Hamilton generalized * R factor (RG) stored in _refine_analyze.RG_work and * _refine_analyze.RG_free. * * Ref: Hamilton, W. C. (1965). Acta Cryst. 18, 502-510. * @return FloatColumn */ public FloatColumn getRGDResLow() { return delegate.getColumn("RG_d_res_low", DelegatingFloatColumn::new); } /** * The Hamilton generalized R factor for all reflections that * satisfy the resolution limits established by * _refine_analyze.RG_d_res_high and * _refine_analyze.RG_d_res_low for the free R set of * reflections that were excluded from the refinement. * * sum_i sum_j w_{i,j}(|Fobs|_i - G|Fcalc|_i)(|Fobs|_j - G|Fcalc|_j) * RG = Sqrt( ----------------------------------------------------------------- ) * sum_i sum_j w_{i,j} |Fobs|_i |Fobs|_j * * where * * |Fobs| = the observed structure-factor amplitudes * |Fcalc| = the calculated structure-factor amplitudes * G = the scale factor which puts |Fcalc| on the * same scale as |Fobs| * w_{i,j} = the weight for the combination of the reflections * i and j. * * sum_i and sum_j are taken over the specified reflections * * When the covariance of the amplitudes of reflection i and * reflection j is zero (i.e. the reflections are independent) * w{i,i} can be redefined as w_i and the nested sums collapsed * into one sum. * * sum_i w_i(|Fobs|_i - G|Fcalc|_i)^2 * RG = Sqrt( ----------------------------------- ) * sum_i w_i |Fobs|_i^2 * * Ref: Hamilton, W. C. (1965). Acta Cryst. 18, 502-510. * @return FloatColumn */ public FloatColumn getRGFree() { return delegate.getColumn("RG_free", DelegatingFloatColumn::new); } /** * The Hamilton generalized R factor for all reflections * that satisfy the resolution limits established by * _refine_analyze.RG_d_res_high and * _refine_analyze.RG_d_res_low and for those * reflections included in the working set when a free R set * of reflections is omitted from the refinement. * * sum_i sum_j w_{i,j}(|Fobs|_i - G|Fcalc|_i)(|Fobs|_j - G|Fcalc|_j) * RG = Sqrt( ----------------------------------------------------------------- ) * sum_i sum_j w_{i,j} |Fobs|_i |Fobs|_j * * where * * |Fobs| = the observed structure-factor amplitudes * |Fcalc| = the calculated structure-factor amplitudes * G = the scale factor which puts |Fcalc| on the * same scale as |Fobs| * w_{i,j} = the weight for the combination of the reflections * i and j. * * sum_i and sum_j are taken over the specified reflections * * When the covariance of the amplitudes of reflection i and * reflection j is zero (i.e. the reflections are independent) * w{i,i} can be redefined as w_i and the nested sums collapsed * into one sum. * * sum_i w_i(|Fobs|_i - G|Fcalc|_i)^2 * RG = Sqrt( ----------------------------------- ) * sum_i w_i |Fobs|_i^2 * * Ref: Hamilton, W. C. (1965). Acta Cryst. 18, 502-510. * @return FloatColumn */ public FloatColumn getRGWork() { return delegate.getColumn("RG_work", DelegatingFloatColumn::new); } /** * The observed ratio of RGfree to RGwork. The expected RG ratio * is the value that should be achievable at the end of a structure * refinement when only random uncorrelated errors exist in the data * and the model provided that the observations are properly * weighted. When compared with the observed RG ratio it may * indicate that a structure has not reached convergence or a * model has been over-refined with no corresponding improvement * in the model. * * In an unrestrained refinement, the ratio of RGfree to RGwork with * only random uncorrelated errors at convergence depends only * on the number of reflections and the number of parameters * according to * * sqrt[(f + m) / (f - m) ] * * where f = the number of included structure amplitudes and * target distances, and * m = the number of parameters being refined. * * In the restrained case, RGfree is calculated from a random * selection of residuals including both structure amplitudes * and restraints. When restraints are included in the refinement, * the RG ratio requires a term for the contribution to the * minimized residual at convergence, D~restr~, due to those * restraints: * * D~restr~ = r - sum [w_i . (a_i)^t . (H)^-1 a_i] * * where * * r is the number of geometrical, displacement-parameter and * other restraints * H is the (m,m) normal matrix given by A^t.W.A * W is the (n,n) symmetric weight matrix of the included * observations * A is the least-squares design matrix of derivatives of * order (n,m) * a_i is the ith row of A * * Then the expected RGratio becomes * * sqrt [ (f + (m - r + D~restr~))/ (f - (m - r + D~restr~)) ] * * There is no data name for the expected value of RGfree/RGwork yet. * * Ref: Tickle, I. J., Laskowski, R. A. & Moss, D. S. (1998). * Acta Cryst. D54, 547-557. * @return FloatColumn */ public FloatColumn getRGFreeWorkRatio() { return delegate.getColumn("RG_free_work_ratio", DelegatingFloatColumn::new); } /** * record the high resolution for calculating Luzzati statistics. * @return FloatColumn */ public FloatColumn getPdbxLuzzatiDResHighObs() { return delegate.getColumn("pdbx_Luzzati_d_res_high_obs", DelegatingFloatColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/RefineBIso.java000066400000000000000000000071421476632315300304530ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the REFINE_B_ISO category record details about * the treatment of isotropic B factors (displacement parameters) * during refinement. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class RefineBIso extends DelegatingCategory { public RefineBIso(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "pdbx_refine_id": return getPdbxRefineId(); case "class": return getClazz(); case "details": return getDetails(); case "treatment": return getTreatment(); case "value": return getValue(); case "pdbx_residue_name": return getPdbxResidueName(); case "pdbx_strand": return getPdbxStrand(); case "pdbx_residue_num": return getPdbxResidueNum(); default: return new DelegatingColumn(column); } } /** * This data item uniquely identifies a refinement within an entry. * _refine_B_iso.pdbx_refine_id can be used to distinguish the results * of joint refinements. * @return StrColumn */ public StrColumn getPdbxRefineId() { return delegate.getColumn("pdbx_refine_id", DelegatingStrColumn::new); } /** * A class of atoms treated similarly for isotropic B-factor * (displacement-parameter) refinement. * @return StrColumn */ public StrColumn getClazz() { return delegate.getColumn("class", DelegatingStrColumn::new); } /** * A description of special aspects of the isotropic B-factor * (displacement-parameter) refinement for the class of atoms * described in _refine_B_iso.class. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } /** * The treatment of isotropic B-factor (displacement-parameter) * refinement for a class of atoms defined in _refine_B_iso.class. * @return StrColumn */ public StrColumn getTreatment() { return delegate.getColumn("treatment", DelegatingStrColumn::new); } /** * The value of the isotropic B factor (displacement parameter) * assigned to a class of atoms defined in _refine_B_iso.class. * Meaningful only for atoms with fixed isotropic B factors. * @return FloatColumn */ public FloatColumn getValue() { return delegate.getColumn("value", DelegatingFloatColumn::new); } /** * Residue name of those residues treated similarly for * isotropic B (temperature) factor refinement. * @return StrColumn */ public StrColumn getPdbxResidueName() { return delegate.getColumn("pdbx_residue_name", DelegatingStrColumn::new); } /** * Asym chain id of residues treated similarly for * isotropic B (temperature) factor refinement. * @return StrColumn */ public StrColumn getPdbxStrand() { return delegate.getColumn("pdbx_strand", DelegatingStrColumn::new); } /** * Resiude number of residues treated similarly for * isotropic B (temperature) factor refinement. * @return StrColumn */ public StrColumn getPdbxResidueNum() { return delegate.getColumn("pdbx_residue_num", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/RefineFunctMinimized.java000066400000000000000000000046661476632315300325540ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the REFINE_FUNCT_MINIMIZED category record * details about the individual terms of the function minimized * during refinement. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class RefineFunctMinimized extends DelegatingCategory { public RefineFunctMinimized(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "pdbx_refine_id": return getPdbxRefineId(); case "number_terms": return getNumberTerms(); case "residual": return getResidual(); case "type": return getType(); case "weight": return getWeight(); default: return new DelegatingColumn(column); } } /** * This data item uniquely identifies a refinement within an entry. * _refine_funct_minimized.pdbx_refine_id can be used to distinguish the results * of joint refinements. * @return StrColumn */ public StrColumn getPdbxRefineId() { return delegate.getColumn("pdbx_refine_id", DelegatingStrColumn::new); } /** * The number of observations in this term. For example, if the * term is a residual of the X-ray intensities, this item would * contain the number of reflections used in the refinement. * @return IntColumn */ public IntColumn getNumberTerms() { return delegate.getColumn("number_terms", DelegatingIntColumn::new); } /** * The residual for this term of the function that was minimized * during the refinement. * @return FloatColumn */ public FloatColumn getResidual() { return delegate.getColumn("residual", DelegatingFloatColumn::new); } /** * The type of the function being minimized. * @return StrColumn */ public StrColumn getType() { return delegate.getColumn("type", DelegatingStrColumn::new); } /** * The weight applied to this term of the function that was * minimized during the refinement. * @return FloatColumn */ public FloatColumn getWeight() { return delegate.getColumn("weight", DelegatingFloatColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/RefineHist.java000066400000000000000000000321041476632315300305220ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the REFINE_HIST category record details about the * steps during the refinement of the structure. * These data items are not meant to be as thorough a description * of the refinement as is provided for the final model in other * categories; rather, these data items provide a mechanism for * sketching out the progress of the refinement, supported by a * small set of representative statistics. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class RefineHist extends DelegatingCategory { public RefineHist(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "pdbx_refine_id": return getPdbxRefineId(); case "cycle_id": return getCycleId(); case "details": return getDetails(); case "d_res_high": return getDResHigh(); case "d_res_low": return getDResLow(); case "number_atoms_solvent": return getNumberAtomsSolvent(); case "number_atoms_total": return getNumberAtomsTotal(); case "number_reflns_all": return getNumberReflnsAll(); case "number_reflns_obs": return getNumberReflnsObs(); case "number_reflns_R_free": return getNumberReflnsRFree(); case "number_reflns_R_work": return getNumberReflnsRWork(); case "R_factor_all": return getRFactorAll(); case "R_factor_obs": return getRFactorObs(); case "R_factor_R_free": return getRFactorRFree(); case "R_factor_R_work": return getRFactorRWork(); case "pdbx_number_residues_total": return getPdbxNumberResiduesTotal(); case "pdbx_B_iso_mean_ligand": return getPdbxBIsoMeanLigand(); case "pdbx_B_iso_mean_solvent": return getPdbxBIsoMeanSolvent(); case "pdbx_number_atoms_protein": return getPdbxNumberAtomsProtein(); case "pdbx_number_atoms_nucleic_acid": return getPdbxNumberAtomsNucleicAcid(); case "pdbx_number_atoms_ligand": return getPdbxNumberAtomsLigand(); case "pdbx_number_atoms_lipid": return getPdbxNumberAtomsLipid(); case "pdbx_number_atoms_carb": return getPdbxNumberAtomsCarb(); case "pdbx_pseudo_atom_details": return getPdbxPseudoAtomDetails(); case "pdbx_number_atoms_solvent": return getPdbxNumberAtomsSolvent(); case "pdbx_number_atoms_total": return getPdbxNumberAtomsTotal(); default: return new DelegatingColumn(column); } } /** * This data item uniquely identifies a refinement within an entry. * _refine_hist.pdbx_refine_id can be used to distinguish the results * of joint refinements. * @return StrColumn */ public StrColumn getPdbxRefineId() { return delegate.getColumn("pdbx_refine_id", DelegatingStrColumn::new); } /** * The value of _refine_hist.cycle_id must uniquely identify a * record in the REFINE_HIST list. * * Note that this item need not be a number; it can be any unique * identifier. * @return StrColumn */ public StrColumn getCycleId() { return delegate.getColumn("cycle_id", DelegatingStrColumn::new); } /** * A description of special aspects of this cycle of the refinement * process. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } /** * The lowest value for the interplanar spacings for the * reflection data for this cycle of refinement. This is called * the highest resolution. * @return FloatColumn */ public FloatColumn getDResHigh() { return delegate.getColumn("d_res_high", DelegatingFloatColumn::new); } /** * The highest value for the interplanar spacings for the * reflection data for this cycle of refinement. This is * called the lowest resolution. * @return FloatColumn */ public FloatColumn getDResLow() { return delegate.getColumn("d_res_low", DelegatingFloatColumn::new); } /** * The number of solvent atoms that were included in the model at * this cycle of the refinement. * @return IntColumn */ public IntColumn getNumberAtomsSolvent() { return delegate.getColumn("number_atoms_solvent", DelegatingIntColumn::new); } /** * The total number of atoms that were included in the model at * this cycle of the refinement. * @return IntColumn */ public IntColumn getNumberAtomsTotal() { return delegate.getColumn("number_atoms_total", DelegatingIntColumn::new); } /** * The number of reflections that satisfy the resolution limits * established by _refine_hist.d_res_high and * _refine_hist.d_res_low. * @return IntColumn */ public IntColumn getNumberReflnsAll() { return delegate.getColumn("number_reflns_all", DelegatingIntColumn::new); } /** * The number of reflections that satisfy the resolution limits * established by _refine_hist.d_res_high and * _refine_hist.d_res_low and the observation criterion * established by _reflns.observed_criterion. * @return IntColumn */ public IntColumn getNumberReflnsObs() { return delegate.getColumn("number_reflns_obs", DelegatingIntColumn::new); } /** * The number of reflections that satisfy the resolution limits * established by _refine_hist.d_res_high and * _refine_hist.d_res_low and the observation limit * established by _reflns.observed_criterion, and that were used * as the test reflections (i.e. were excluded from the refinement) * when the refinement included the calculation of a 'free' * R factor. Details of how reflections were assigned to the * working and test sets are given in _reflns.R_free_details. * @return IntColumn */ public IntColumn getNumberReflnsRFree() { return delegate.getColumn("number_reflns_R_free", DelegatingIntColumn::new); } /** * The number of reflections that satisfy the resolution limits * established by _refine_hist.d_res_high and * _refine_hist.d_res_low and the observation limit * established by _reflns.observed_criterion, and that were used * as the working reflections (i.e. were included in the * refinement) when the refinement included the calculation * of a 'free' R factor. Details of how reflections were * assigned to the working and test sets are given in * _reflns.R_free_details. * @return IntColumn */ public IntColumn getNumberReflnsRWork() { return delegate.getColumn("number_reflns_R_work", DelegatingIntColumn::new); } /** * Residual factor R for reflections that satisfy the resolution * limits established by _refine_hist.d_res_high and * _refine_hist.d_res_low. * * sum|F~obs~ - F~calc~| * R = --------------------- * sum|F~obs~| * * F~obs~ = the observed structure-factor amplitudes * F~calc~ = the calculated structure-factor amplitudes * * sum is taken over the specified reflections * @return FloatColumn */ public FloatColumn getRFactorAll() { return delegate.getColumn("R_factor_all", DelegatingFloatColumn::new); } /** * Residual factor R for reflections that satisfy the resolution * limits established by _refine_hist.d_res_high and * _refine_hist.d_res_low and the observation criterion * established by _reflns.observed_criterion. * * sum|F~obs~ - F~calc~| * R = --------------------- * sum|F~obs~| * * F~obs~ = the observed structure-factor amplitudes * F~calc~ = the calculated structure-factor amplitudes * * sum is taken over the specified reflections * @return FloatColumn */ public FloatColumn getRFactorObs() { return delegate.getColumn("R_factor_obs", DelegatingFloatColumn::new); } /** * Residual factor R for reflections that satisfy the resolution * limits established by _refine_hist.d_res_high and * _refine_hist.d_res_low and the observation limit * established by _reflns.observed_criterion, and that were used * as the test reflections (i.e. were excluded from the refinement) * when the refinement included the calculation of a 'free' * R factor. Details of how reflections were assigned to the * working and test sets are given in _reflns.R_free_details. * * sum|F~obs~ - F~calc~| * R = --------------------- * sum|F~obs~| * * F~obs~ = the observed structure-factor amplitudes * F~calc~ = the calculated structure-factor amplitudes * * sum is taken over the specified reflections * @return FloatColumn */ public FloatColumn getRFactorRFree() { return delegate.getColumn("R_factor_R_free", DelegatingFloatColumn::new); } /** * Residual factor R for reflections that satisfy the resolution * limits established by _refine_hist.d_res_high and * _refine_hist.d_res_low and the observation limit * established by _reflns.observed_criterion, and that were used * as the working reflections (i.e. were included in the refinement) * when the refinement included the calculation of a 'free' * R factor. Details of how reflections were assigned to the * working and test sets are given in _reflns.R_free_details. * * sum|F~obs~ - F~calc~| * R = --------------------- * sum|F~obs~| * * F~obs~ = the observed structure-factor amplitudes * F~calc~ = the calculated structure-factor amplitudes * * sum is taken over the specified reflections * @return FloatColumn */ public FloatColumn getRFactorRWork() { return delegate.getColumn("R_factor_R_work", DelegatingFloatColumn::new); } /** * Total number of polymer residues included in refinement. * @return IntColumn */ public IntColumn getPdbxNumberResiduesTotal() { return delegate.getColumn("pdbx_number_residues_total", DelegatingIntColumn::new); } /** * Mean isotropic B-value for ligand molecules included in refinement. * @return FloatColumn */ public FloatColumn getPdbxBIsoMeanLigand() { return delegate.getColumn("pdbx_B_iso_mean_ligand", DelegatingFloatColumn::new); } /** * Mean isotropic B-value for solvent molecules included in refinement. * @return FloatColumn */ public FloatColumn getPdbxBIsoMeanSolvent() { return delegate.getColumn("pdbx_B_iso_mean_solvent", DelegatingFloatColumn::new); } /** * Number of protein atoms included in refinement * @return IntColumn */ public IntColumn getPdbxNumberAtomsProtein() { return delegate.getColumn("pdbx_number_atoms_protein", DelegatingIntColumn::new); } /** * Number of nucleic atoms included in refinement * @return IntColumn */ public IntColumn getPdbxNumberAtomsNucleicAcid() { return delegate.getColumn("pdbx_number_atoms_nucleic_acid", DelegatingIntColumn::new); } /** * Number of ligand atoms included in refinement * @return IntColumn */ public IntColumn getPdbxNumberAtomsLigand() { return delegate.getColumn("pdbx_number_atoms_ligand", DelegatingIntColumn::new); } /** * Number of lipid atoms included in refinement * @return IntColumn */ public IntColumn getPdbxNumberAtomsLipid() { return delegate.getColumn("pdbx_number_atoms_lipid", DelegatingIntColumn::new); } /** * Number of carbohydrate atoms included in refinement * @return IntColumn */ public IntColumn getPdbxNumberAtomsCarb() { return delegate.getColumn("pdbx_number_atoms_carb", DelegatingIntColumn::new); } /** * Details of pseduo atoms used to model unexplained density * @return StrColumn */ public StrColumn getPdbxPseudoAtomDetails() { return delegate.getColumn("pdbx_pseudo_atom_details", DelegatingStrColumn::new); } /** * Number of solvent atoms used in refinement * @return IntColumn */ public IntColumn getPdbxNumberAtomsSolvent() { return delegate.getColumn("pdbx_number_atoms_solvent", DelegatingIntColumn::new); } /** * Number of atoms used in refinement * @return IntColumn */ public IntColumn getPdbxNumberAtomsTotal() { return delegate.getColumn("pdbx_number_atoms_total", DelegatingIntColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/RefineLsClass.java000066400000000000000000000147551476632315300311730ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the REFINE_LS_CLASS category record details * about the reflections used for the structure refinement * for each reflection class separately. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class RefineLsClass extends DelegatingCategory { public RefineLsClass(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "code": return getCode(); case "d_res_high": return getDResHigh(); case "d_res_low": return getDResLow(); case "R_factor_gt": return getRFactorGt(); case "R_factor_all": return getRFactorAll(); case "R_Fsqd_factor": return getRFsqdFactor(); case "R_I_factor": return getRIFactor(); case "wR_factor_all": return getWRFactorAll(); default: return new DelegatingColumn(column); } } /** * The code identifying a certain reflection class. This code must * match a _reflns_class.code. * @return StrColumn */ public StrColumn getCode() { return delegate.getColumn("code", DelegatingStrColumn::new); } /** * For each reflection class, the lowest value in angstroms * for the interplanar spacings for the reflections used in the * refinement. This is called the highest resolution. * @return FloatColumn */ public FloatColumn getDResHigh() { return delegate.getColumn("d_res_high", DelegatingFloatColumn::new); } /** * For each reflection class, the highest value in angstroms * for the interplanar spacings for the reflections used in the * refinement. This is called the lowest resolution. * @return FloatColumn */ public FloatColumn getDResLow() { return delegate.getColumn("d_res_low", DelegatingFloatColumn::new); } /** * For each reflection class, the residual factor for significantly * intense reflections (see _reflns.threshold_expression) included * in the refinement. * The reflections also satisfy the resolution limits established by * _refine_ls_class.d_res_high and _refine_ls_class.d_res_low. * This is the conventional R factor. See also the definition of * _refine_ls_class.wR_factor_all. * * sum | F(obs) - F(calc) | * R = ------------------------ * sum | F(obs) | * * F(obs) = the observed structure-factor amplitudes * F(calc) = the calculated structure-factor amplitudes * * and the sum is taken over the reflections of this class. * @return FloatColumn */ public FloatColumn getRFactorGt() { return delegate.getColumn("R_factor_gt", DelegatingFloatColumn::new); } /** * For each reflection class, the residual factor for all * reflections satisfying the resolution limits established by * _refine_ls_class.d_res_high and _refine_ls_class.d_res_low. * This is the conventional R factor. See also the * definition of _refine_ls_class.wR_factor_all. * * sum | F(obs) - F(calc) | * R = ------------------------ * sum | F(obs) | * * F(obs) = the observed structure-factor amplitudes * F(calc) = the calculated structure-factor amplitudes * * and the sum is taken over the reflections of this class. * @return FloatColumn */ public FloatColumn getRFactorAll() { return delegate.getColumn("R_factor_all", DelegatingFloatColumn::new); } /** * For each reflection class, the residual factor R(F^2^) calculated * on the squared amplitudes of the observed and calculated * structure factors, for the reflections judged significantly * intense (i.e. satisfying the threshold specified by * _reflns.threshold_expression) and included in the refinement. * * The reflections also satisfy the resolution limits established * by _refine_ls_class.d_res_high and _refine_ls_class.d_res_low. * * sum | F(obs)^2^ - F(calc)^2^ | * R(Fsqd) = ------------------------------- * sum F(obs)^2^ * * F(obs)^2^ = squares of the observed structure-factor amplitudes * F(calc)^2^ = squares of the calculated structure-factor * amplitudes * * and the sum is taken over the reflections of this class. * @return FloatColumn */ public FloatColumn getRFsqdFactor() { return delegate.getColumn("R_Fsqd_factor", DelegatingFloatColumn::new); } /** * For each reflection class, the residual factor R(I) for the * reflections judged significantly intense (i.e. satisfying the * threshold specified by _reflns.threshold_expression) and * included in the refinement. * * This is most often calculated in Rietveld refinements * against powder data, where it is referred to as R~B~ or R~Bragg~ * * sum | I(obs) - I(calc) | * R(I) = ------------------------ * sum | I(obs) | * * I(obs) = the net observed intensities * I(calc) = the net calculated intensities * * and the sum is taken over the reflections of this class. * @return FloatColumn */ public FloatColumn getRIFactor() { return delegate.getColumn("R_I_factor", DelegatingFloatColumn::new); } /** * For each reflection class, the weighted residual factor for all * reflections included in the refinement. The reflections also * satisfy the resolution limits established by * _refine_ls_class.d_res_high and _refine_ls_class.d_res_low. * See also the _refine_ls_class.R_factor_ definitions. * * ( sum w [ Y(obs) - Y(calc) ]^2^ )^1/2^ * wR = ( ------------------------------ ) * ( sum w Y(obs)^2^ ) * * Y(obs) = the observed amplitude specified by * _refine.ls_structure_factor_coef * Y(calc) = the calculated amplitude specified by * _refine.ls_structure_factor_coef * w = the least-squares weight * * and the sum is taken over the reflections of this class. * @return FloatColumn */ public FloatColumn getWRFactorAll() { return delegate.getColumn("wR_factor_all", DelegatingFloatColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/RefineLsRestr.java000066400000000000000000000111101476632315300312030ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the REFINE_LS_RESTR category record details about * the restraints applied to various classes of parameters during * the least-squares refinement. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class RefineLsRestr extends DelegatingCategory { public RefineLsRestr(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "pdbx_refine_id": return getPdbxRefineId(); case "criterion": return getCriterion(); case "dev_ideal": return getDevIdeal(); case "dev_ideal_target": return getDevIdealTarget(); case "number": return getNumber(); case "rejects": return getRejects(); case "type": return getType(); case "weight": return getWeight(); case "pdbx_restraint_function": return getPdbxRestraintFunction(); default: return new DelegatingColumn(column); } } /** * This data item uniquely identifies a refinement within an entry. * _refine_ls_restr.pdbx_refine_id can be used to distinguish the results * of joint refinements. * @return StrColumn */ public StrColumn getPdbxRefineId() { return delegate.getColumn("pdbx_refine_id", DelegatingStrColumn::new); } /** * A criterion used to define a parameter value that deviates * significantly from its ideal value in the model obtained by * restrained least-squares refinement. * @return StrColumn */ public StrColumn getCriterion() { return delegate.getColumn("criterion", DelegatingStrColumn::new); } /** * For the given parameter type, the root-mean-square deviation * between the ideal values used as restraints in the least-squares * refinement and the values obtained by refinement. For instance, * bond distances may deviate by 0.018 \%A (r.m.s.) from ideal * values in the current model. * @return FloatColumn */ public FloatColumn getDevIdeal() { return delegate.getColumn("dev_ideal", DelegatingFloatColumn::new); } /** * For the given parameter type, the target root-mean-square * deviation between the ideal values used as restraints in the * least-squares refinement and the values obtained by refinement. * @return FloatColumn */ public FloatColumn getDevIdealTarget() { return delegate.getColumn("dev_ideal_target", DelegatingFloatColumn::new); } /** * The number of parameters of this type subjected to restraint in * least-squares refinement. * @return IntColumn */ public IntColumn getNumber() { return delegate.getColumn("number", DelegatingIntColumn::new); } /** * The number of parameters of this type that deviate from ideal * values by more than the amount defined in * _refine_ls_restr.criterion in the model obtained by restrained * least-squares refinement. * @return IntColumn */ public IntColumn getRejects() { return delegate.getColumn("rejects", DelegatingIntColumn::new); } /** * The type of the parameter being restrained. * Explicit sets of data values are provided for the programs * PROTIN/PROLSQ (beginning with p_) and RESTRAIN (beginning with * RESTRAIN_). As computer programs change, these data values * are given as examples, not as an enumeration list. Computer * programs that convert a data block to a refinement table will * expect the exact form of the data values given here to be used. * @return StrColumn */ public StrColumn getType() { return delegate.getColumn("type", DelegatingStrColumn::new); } /** * The weighting value applied to this type of restraint in * the least-squares refinement. * @return FloatColumn */ public FloatColumn getWeight() { return delegate.getColumn("weight", DelegatingFloatColumn::new); } /** * The functional form of the restraint function used in the least-squares * refinement. * @return StrColumn */ public StrColumn getPdbxRestraintFunction() { return delegate.getColumn("pdbx_restraint_function", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/RefineLsRestrNcs.java000066400000000000000000000147641476632315300316710ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the REFINE_LS_RESTR_NCS category record details * about the restraints applied to atom positions in domains * related by noncrystallographic symmetry during least-squares * refinement, and also about the deviation of the restrained * atomic parameters at the end of the refinement. It is * expected that these values will only be reported once for each * set of restrained domains. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class RefineLsRestrNcs extends DelegatingCategory { public RefineLsRestrNcs(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "pdbx_refine_id": return getPdbxRefineId(); case "dom_id": return getDomId(); case "ncs_model_details": return getNcsModelDetails(); case "rms_dev_B_iso": return getRmsDevBIso(); case "rms_dev_position": return getRmsDevPosition(); case "weight_B_iso": return getWeightBIso(); case "weight_position": return getWeightPosition(); case "pdbx_ordinal": return getPdbxOrdinal(); case "pdbx_type": return getPdbxType(); case "pdbx_asym_id": return getPdbxAsymId(); case "pdbx_auth_asym_id": return getPdbxAuthAsymId(); case "pdbx_number": return getPdbxNumber(); case "pdbx_rms": return getPdbxRms(); case "pdbx_weight": return getPdbxWeight(); case "pdbx_ens_id": return getPdbxEnsId(); default: return new DelegatingColumn(column); } } /** * This data item uniquely identifies a refinement within an entry. * _refine_ls_restr_ncs.pdbx_refine_id can be used to distinguish the results * of joint refinements. * @return StrColumn */ public StrColumn getPdbxRefineId() { return delegate.getColumn("pdbx_refine_id", DelegatingStrColumn::new); } /** * This data item is a pointer to _struct_ncs_dom.id in the * STRUCT_NCS_DOM category. * @return StrColumn */ public StrColumn getDomId() { return delegate.getColumn("dom_id", DelegatingStrColumn::new); } /** * Special aspects of the manner in which noncrystallographic * restraints were applied to atomic parameters in the domain * specified by _refine_ls_restr_ncs.dom_id and equivalent * atomic parameters in the domains against which it was restrained. * @return StrColumn */ public StrColumn getNcsModelDetails() { return delegate.getColumn("ncs_model_details", DelegatingStrColumn::new); } /** * The root-mean-square deviation in equivalent isotropic * displacement parameters in the domain specified by * _refine_ls_restr_ncs.dom_id * and in the domains against which it was restrained. * @return FloatColumn */ public FloatColumn getRmsDevBIso() { return delegate.getColumn("rms_dev_B_iso", DelegatingFloatColumn::new); } /** * The root-mean-square deviation in equivalent atom positions in * the domain specified by _refine_ls_restr_ncs.dom_id and in the * domains against which it was restrained. * @return FloatColumn */ public FloatColumn getRmsDevPosition() { return delegate.getColumn("rms_dev_position", DelegatingFloatColumn::new); } /** * The value of the weighting coefficient used in * noncrystallographic symmetry restraint of isotropic displacement * parameters in the domain specified by * _refine_ls_restr_ncs.dom_id to equivalent isotropic * displacement parameters in the domains against * which it was restrained. * @return FloatColumn */ public FloatColumn getWeightBIso() { return delegate.getColumn("weight_B_iso", DelegatingFloatColumn::new); } /** * The value of the weighting coefficient used in * noncrystallographic symmetry restraint of atom positions in the * domain specified by _refine_ls_restr_ncs.dom_id to equivalent * atom positions in the domains against which it was restrained. * @return FloatColumn */ public FloatColumn getWeightPosition() { return delegate.getColumn("weight_position", DelegatingFloatColumn::new); } /** * An ordinal index for the list of NCS restraints. * @return IntColumn */ public IntColumn getPdbxOrdinal() { return delegate.getColumn("pdbx_ordinal", DelegatingIntColumn::new); } /** * The type of NCS restraint. (for example: tight positional) * @return StrColumn */ public StrColumn getPdbxType() { return delegate.getColumn("pdbx_type", DelegatingStrColumn::new); } /** * A reference to _struct_asym.id. * @return StrColumn */ public StrColumn getPdbxAsymId() { return delegate.getColumn("pdbx_asym_id", DelegatingStrColumn::new); } /** * A reference to the PDB Chain ID * @return StrColumn */ public StrColumn getPdbxAuthAsymId() { return delegate.getColumn("pdbx_auth_asym_id", DelegatingStrColumn::new); } /** * Records the number restraints in the contributing to the RMS statistic. * @return IntColumn */ public IntColumn getPdbxNumber() { return delegate.getColumn("pdbx_number", DelegatingIntColumn::new); } /** * Records the standard deviation in the restraint between NCS related domains. * @return FloatColumn */ public FloatColumn getPdbxRms() { return delegate.getColumn("pdbx_rms", DelegatingFloatColumn::new); } /** * Records the weight used for NCS restraint. * @return FloatColumn */ public FloatColumn getPdbxWeight() { return delegate.getColumn("pdbx_weight", DelegatingFloatColumn::new); } /** * This is a unique identifier for a collection NCS related domains. * This references item '_struct_ncs_dom.pdbx_ens_id'. * @return StrColumn */ public StrColumn getPdbxEnsId() { return delegate.getColumn("pdbx_ens_id", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/RefineLsRestrType.java000066400000000000000000000033171476632315300320570ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the REFINE_LS_RESTR_TYPE category record details * about the restraint types used in the least-squares refinement. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class RefineLsRestrType extends DelegatingCategory { public RefineLsRestrType(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "distance_cutoff_high": return getDistanceCutoffHigh(); case "distance_cutoff_low": return getDistanceCutoffLow(); case "type": return getType(); default: return new DelegatingColumn(column); } } /** * The upper limit in angstroms of the distance range applied to * the current restraint type. * @return FloatColumn */ public FloatColumn getDistanceCutoffHigh() { return delegate.getColumn("distance_cutoff_high", DelegatingFloatColumn::new); } /** * The lower limit in angstroms of the distance range applied to * the current restraint type. * @return FloatColumn */ public FloatColumn getDistanceCutoffLow() { return delegate.getColumn("distance_cutoff_low", DelegatingFloatColumn::new); } /** * This data item is a pointer to _refine_ls_restr.type in the * REFINE_LS_RESTR category. * @return StrColumn */ public StrColumn getType() { return delegate.getColumn("type", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/RefineLsShell.java000066400000000000000000000561411476632315300311700ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the REFINE_LS_SHELL category record details about * the results of the least-squares refinement broken down into * shells of resolution. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class RefineLsShell extends DelegatingCategory { public RefineLsShell(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "pdbx_refine_id": return getPdbxRefineId(); case "d_res_high": return getDResHigh(); case "d_res_low": return getDResLow(); case "number_reflns_all": return getNumberReflnsAll(); case "number_reflns_obs": return getNumberReflnsObs(); case "number_reflns_R_free": return getNumberReflnsRFree(); case "number_reflns_R_work": return getNumberReflnsRWork(); case "percent_reflns_obs": return getPercentReflnsObs(); case "percent_reflns_R_free": return getPercentReflnsRFree(); case "R_factor_all": return getRFactorAll(); case "R_factor_obs": return getRFactorObs(); case "R_factor_R_free_error": return getRFactorRFreeError(); case "R_factor_R_work": return getRFactorRWork(); case "redundancy_reflns_all": return getRedundancyReflnsAll(); case "redundancy_reflns_obs": return getRedundancyReflnsObs(); case "wR_factor_all": return getWRFactorAll(); case "wR_factor_obs": return getWRFactorObs(); case "wR_factor_R_free": return getWRFactorRFree(); case "wR_factor_R_work": return getWRFactorRWork(); case "pdbx_R_complete": return getPdbxRComplete(); case "correlation_coeff_Fo_to_Fc": return getCorrelationCoeffFoToFc(); case "correlation_coeff_Fo_to_Fc_free": return getCorrelationCoeffFoToFcFree(); case "correlation_coeff_I_to_Fcsqd_work": return getCorrelationCoeffIToFcsqdWork(); case "correlation_coeff_I_to_Fcsqd_free": return getCorrelationCoeffIToFcsqdFree(); case "pdbx_total_number_of_bins_used": return getPdbxTotalNumberOfBinsUsed(); case "pdbx_phase_error": return getPdbxPhaseError(); case "pdbx_fsc_work": return getPdbxFscWork(); case "pdbx_fsc_free": return getPdbxFscFree(); case "R_factor_R_free": return getRFactorRFree(); default: return new DelegatingColumn(column); } } /** * This data item uniquely identifies a refinement within an entry. * _refine_ls_shell.pdbx_refine_id can be used to distinguish the results * of joint refinements. * @return StrColumn */ public StrColumn getPdbxRefineId() { return delegate.getColumn("pdbx_refine_id", DelegatingStrColumn::new); } /** * The lowest value for the interplanar spacings for the * reflection data in this shell. This is called * the highest resolution. * @return FloatColumn */ public FloatColumn getDResHigh() { return delegate.getColumn("d_res_high", DelegatingFloatColumn::new); } /** * The highest value for the interplanar spacings for the * reflection data in this shell. This is called the lowest * resolution. * @return FloatColumn */ public FloatColumn getDResLow() { return delegate.getColumn("d_res_low", DelegatingFloatColumn::new); } /** * The number of reflections that satisfy the resolution limits * established by _refine_ls_shell.d_res_high and * _refine_ls_shell.d_res_low. * @return IntColumn */ public IntColumn getNumberReflnsAll() { return delegate.getColumn("number_reflns_all", DelegatingIntColumn::new); } /** * The number of reflections that satisfy the resolution limits * established by _refine_ls_shell.d_res_high and * _refine_ls_shell.d_res_low and the observation criterion * established by _reflns.observed_criterion. * @return IntColumn */ public IntColumn getNumberReflnsObs() { return delegate.getColumn("number_reflns_obs", DelegatingIntColumn::new); } /** * The number of reflections that satisfy the resolution limits * established by _refine_ls_shell.d_res_high and * _refine_ls_shell.d_res_low and the observation limit * established by _reflns.observed_criterion, and that were used * as the test reflections (i.e. were excluded from the refinement) * when the refinement included the calculation of a 'free' * R factor. Details of how reflections were assigned to the * working and test sets are given in _reflns.R_free_details. * @return IntColumn */ public IntColumn getNumberReflnsRFree() { return delegate.getColumn("number_reflns_R_free", DelegatingIntColumn::new); } /** * The number of reflections that satisfy the resolution limits * established by _refine_ls_shell.d_res_high and * _refine_ls_shell.d_res_low and the observation limit * established by _reflns.observed_criterion, and that were used * as the working reflections (i.e. were included in the * refinement) when the refinement included the calculation of * a 'free' R factor. Details of how reflections were assigned * to the working and test sets are given in _reflns.R_free_details. * @return IntColumn */ public IntColumn getNumberReflnsRWork() { return delegate.getColumn("number_reflns_R_work", DelegatingIntColumn::new); } /** * The number of reflections that satisfy the resolution limits * established by _refine_ls_shell.d_res_high and * _refine_ls_shell.d_res_low and the observation criterion * established by _reflns.observed_criterion, expressed as a * percentage of the number of geometrically observable * reflections that satisfy the resolution limits. * @return FloatColumn */ public FloatColumn getPercentReflnsObs() { return delegate.getColumn("percent_reflns_obs", DelegatingFloatColumn::new); } /** * The number of reflections that satisfy the resolution limits * established by _refine_ls_shell.d_res_high and * _refine_ls_shell.d_res_low and the observation limit * established by _reflns.observed_criterion, and that were used * as the test reflections (i.e. were excluded from the refinement) * when the refinement included the calculation of a 'free' * R factor, expressed as a percentage of the number of * geometrically observable reflections that satisfy the * reflection limits. * @return FloatColumn */ public FloatColumn getPercentReflnsRFree() { return delegate.getColumn("percent_reflns_R_free", DelegatingFloatColumn::new); } /** * Residual factor R for reflections that satisfy the resolution * limits established by _refine_ls_shell.d_res_high and * _refine_ls_shell.d_res_low. * * sum|F~obs~ - F~calc~| * R = --------------------- * sum|F~obs~| * * F~obs~ = the observed structure-factor amplitudes * F~calc~ = the calculated structure-factor amplitudes * * sum is taken over the specified reflections * @return FloatColumn */ public FloatColumn getRFactorAll() { return delegate.getColumn("R_factor_all", DelegatingFloatColumn::new); } /** * Residual factor R for reflections that satisfy the resolution * limits established by _refine_ls_shell.d_res_high and * _refine_ls_shell.d_res_low and the observation criterion * established by _reflns.observed_criterion. * * sum|F~obs~ - F~calc~| * R = --------------------- * sum|F~obs~| * * F~obs~ = the observed structure-factor amplitudes * F~calc~ = the calculated structure-factor amplitudes * * sum is taken over the specified reflections * @return FloatColumn */ public FloatColumn getRFactorObs() { return delegate.getColumn("R_factor_obs", DelegatingFloatColumn::new); } /** * The estimated error in _refine_ls_shell.R_factor_R_free. * The method used to estimate the error is described in the * item _refine.ls_R_factor_R_free_error_details. * @return FloatColumn */ public FloatColumn getRFactorRFreeError() { return delegate.getColumn("R_factor_R_free_error", DelegatingFloatColumn::new); } /** * Residual factor R for reflections that satisfy the resolution * limits established by _refine_ls_shell.d_res_high and * _refine_ls_shell.d_res_low and the observation limit * established by _reflns.observed_criterion, and that were used * as the working reflections (i.e. were included in the * refinement) when the refinement included the calculation of * a 'free' R factor. Details of how reflections were assigned * to the working and test sets are given in _reflns.R_free_details. * * sum|F~obs~ - F~calc~| * R = --------------------- * sum|F~obs~| * * F~obs~ = the observed structure-factor amplitudes * F~calc~ = the calculated structure-factor amplitudes * * sum is taken over the specified reflections * @return FloatColumn */ public FloatColumn getRFactorRWork() { return delegate.getColumn("R_factor_R_work", DelegatingFloatColumn::new); } /** * The ratio of the total number of observations of the reflections * that satisfy the resolution limits established by * _refine_ls_shell.d_res_high and _refine_ls_shell.d_res_low * to the number of crystallographically unique reflections that * satisfy the same limits. * @return FloatColumn */ public FloatColumn getRedundancyReflnsAll() { return delegate.getColumn("redundancy_reflns_all", DelegatingFloatColumn::new); } /** * The ratio of the total number of observations of the * reflections that satisfy the resolution limits established by * _refine_ls_shell.d_res_high and _refine_ls_shell.d_res_low and * the observation criterion established by * _reflns.observed_criterion to the number of crystallographically * unique reflections that satisfy the same limits. * @return FloatColumn */ public FloatColumn getRedundancyReflnsObs() { return delegate.getColumn("redundancy_reflns_obs", DelegatingFloatColumn::new); } /** * Weighted residual factor wR for reflections that satisfy the * resolution limits established by _refine_ls_shell.d_res_high * and _refine_ls_shell.d_res_low. * * ( sum|w |Y~obs~ - Y~calc~|^2^| )^1/2^ * wR = ( ---------------------------- ) * ( sum|w Y~obs~^2^| ) * * Y~obs~ = the observed amplitude specified by * _refine.ls_structure_factor_coef * Y~calc~ = the calculated amplitude specified by * _refine.ls_structure_factor_coef * w = the least-squares weight * * sum is taken over the specified reflections * @return FloatColumn */ public FloatColumn getWRFactorAll() { return delegate.getColumn("wR_factor_all", DelegatingFloatColumn::new); } /** * Weighted residual factor wR for reflections that satisfy the * resolution limits established by _refine_ls_shell.d_res_high * and _refine_ls_shell.d_res_low and the observation criterion * established by _reflns.observed_criterion. * * ( sum|w |Y~obs~ - Y~calc~|^2^| )^1/2^ * wR = ( ---------------------------- ) * ( sum|w Y~obs~^2^| ) * * Y~obs~ = the observed amplitude specified by * _refine.ls_structure_factor_coef * Y~calc~ = the calculated amplitude specified by * _refine.ls_structure_factor_coef * w = the least-squares weight * * sum is taken over the specified reflections * @return FloatColumn */ public FloatColumn getWRFactorObs() { return delegate.getColumn("wR_factor_obs", DelegatingFloatColumn::new); } /** * Weighted residual factor wR for reflections that satisfy the * resolution limits established by _refine_ls_shell.d_res_high * and _refine_ls_shell.d_res_low and the observation limit * established by _reflns.observed_criterion, and that were used * as the test reflections (i.e. were excluded from the refinement) * when the refinement included the calculation of a 'free' * R factor. Details of how reflections were assigned to the * working and test sets are given in _reflns.R_free_details. * * ( sum|w |Y~obs~ - Y~calc~|^2^| )^1/2^ * wR = ( ---------------------------- ) * ( sum|w Y~obs~^2^| ) * * Y~obs~ = the observed amplitude specified by * _refine.ls_structure_factor_coef * Y~calc~ = the calculated amplitude specified by * _refine.ls_structure_factor_coef * w = the least-squares weight * * sum is taken over the specified reflections * @return FloatColumn */ public FloatColumn getWRFactorRFree() { return delegate.getColumn("wR_factor_R_free", DelegatingFloatColumn::new); } /** * Weighted residual factor wR for reflections that satisfy the * resolution limits established by _refine_ls_shell.d_res_high * and _refine_ls_shell.d_res_low and the observation limit * established by _reflns.observed_criterion, and that were used * as the working reflections (i.e. were included in the * refinement) when the refinement included the calculation of * a 'free' R factor. Details of how reflections were assigned * to the working and test sets are given in _reflns.R_free_details. * * ( sum|w |Y~obs~ - Y~calc~|^2^| )^1/2^ * wR = ( ---------------------------- ) * ( sum|w Y~obs~^2^| ) * * Y~obs~ = the observed amplitude specified by * _refine.ls_structure_factor_coef * Y~calc~ = the calculated amplitude specified by * _refine.ls_structure_factor_coef * w = the least-squares weight * * sum is taken over the specified reflections * @return FloatColumn */ public FloatColumn getWRFactorRWork() { return delegate.getColumn("wR_factor_R_work", DelegatingFloatColumn::new); } /** * The crystallographic reliability index Rcomplete for * reflections that satisfy the resolution limits * established by _refine_ls_shell.d_res_high and * _refine_ls_shell.d_res_low and the observation limit * established by _reflns.observed_criterion * * Ref: Luebben, J., Gruene, T., (2015). Proc.Nat.Acad.Sci. 112(29) 8999-9003 * @return FloatColumn */ public FloatColumn getPdbxRComplete() { return delegate.getColumn("pdbx_R_complete", DelegatingFloatColumn::new); } /** * The correlation coefficient between the observed and * calculated structure factors for reflections that satisfy the * resolution limits established by _refine_ls_shell.d_res_high * and _refine_ls_shell.d_res_low included in the refinement. * * The correlation coefficient is scale-independent and gives * an idea of the quality of the refined model. * * sum~i~(Fo~i~ Fc~i~ - <Fo><Fc>) * R~corr~ = ------------------------------------------------------------ * SQRT{sum~i~(Fo~i~)^2^-<Fo>^2^} SQRT{sum~i~(Fc~i~)^2^-<Fc>^2^} * * Fo = observed structure factors * Fc = calculated structure factors * <> denotes average value * * summation is over reflections included in the refinement * @return FloatColumn */ public FloatColumn getCorrelationCoeffFoToFc() { return delegate.getColumn("correlation_coeff_Fo_to_Fc", DelegatingFloatColumn::new); } /** * The correlation coefficient between the observed and * calculated structure factors for reflections * that satisfy the resolution limits established * by _refine_ls_shell.d_res_high and * _refine_ls_shell.d_res_low not included in the * refinement (free reflections). * * The correlation coefficient is scale-independent and gives * an idea of the quality of the refined model. * * sum~i~(Fo~i~ Fc~i~ - <Fo><Fc>) * R~corr~ = ------------------------------------------------------------ * SQRT{sum~i~(Fo~i~)^2^-<Fo>^2^} SQRT{sum~i~(Fc~i~)^2^-<Fc>^2^} * * Fo = observed structure factors * Fc = calculated structure factors * <> denotes average value * * summation is over reflections not included * in the refinement (free reflections) * @return FloatColumn */ public FloatColumn getCorrelationCoeffFoToFcFree() { return delegate.getColumn("correlation_coeff_Fo_to_Fc_free", DelegatingFloatColumn::new); } /** * The Pearson correlation coefficient between the observed (merged) * intensities and the intensities calculated from a model for reflections * included in the refinement (work reflections). * * The correlation coefficient is scale-independent and gives * an idea of the quality of the refined model. * * <Io Ic> - <Io> <Ic> * Corr = ---------------------------------------------- * SQRT{<Io^2^>-<Io>^2^} SQRT{<Ic^2^>-<Ic>^2^} * * Io = observed intensities * Ic = |Fc|^2^ = calculated intensities * <> denotes the average value, where the average is taken over * the reflections included in the refinement (work reflections) * @return FloatColumn */ public FloatColumn getCorrelationCoeffIToFcsqdWork() { return delegate.getColumn("correlation_coeff_I_to_Fcsqd_work", DelegatingFloatColumn::new); } /** * The Pearson correlation coefficient between the observed (merged) * intensities and the intensities calculated from a model for reflections * not included in the refinement (free reflections). * * The correlation coefficient is scale-independent and gives * an idea of the quality of the refined model. * * <Io Ic> - <Io> <Ic> * Corr = ---------------------------------------------- * SQRT{<Io^2^>-<Io>^2^} SQRT{<Ic^2^>-<Ic>^2^} * * Io = observed intensities * Ic = |Fc|^2^ = calculated intensities * <> denotes the average value, where the average is taken over * the reflections not included in the refinement (free reflections) * @return FloatColumn */ public FloatColumn getCorrelationCoeffIToFcsqdFree() { return delegate.getColumn("correlation_coeff_I_to_Fcsqd_free", DelegatingFloatColumn::new); } /** * Total number of bins used. * @return IntColumn */ public IntColumn getPdbxTotalNumberOfBinsUsed() { return delegate.getColumn("pdbx_total_number_of_bins_used", DelegatingIntColumn::new); } /** * The average phase error for all reflections in the resolution shell. * @return FloatColumn */ public FloatColumn getPdbxPhaseError() { return delegate.getColumn("pdbx_phase_error", DelegatingFloatColumn::new); } /** * Fourier Shell Correlation (FSC) between model and * observed structure factors for reflections included in refinement. * * FSC is a measure of the agreement between observed * and calculated structure factors as complex numbers. * * (sum(|F~o~| |F~c~| fom cos(phi~c~-phi~o~))) * FSC~work~ = -------------------------------------- * (sum(|F~o~|^2^) (sum(|F~c~|^2^)))^1/2^ * * |F~o~| = amplitude of observed structure factor * |F~c~| = amplitude of calculated structure factor * phi~o~ = phase of observed structure factor * phi~c~ = phase of calculated structure factor * fom = figure of merit of the experimental phases. * * Summation is carried over all working reflections in the resolution shell. * * Ref: Rosenthal P.B., Henderson R. * "Optimal determination of particle orientation, absolute hand, * and contrast loss in single-particle electron cryomicroscopy. * Journal of Molecular Biology. 2003;333(4):721-745, equation (A6). * @return FloatColumn */ public FloatColumn getPdbxFscWork() { return delegate.getColumn("pdbx_fsc_work", DelegatingFloatColumn::new); } /** * Fourier Shell Correlation (FSC) between model and * observed structure factors for reflections not included in refinement. * * FSC is a measure of the agreement between observed * and calculated structure factors as complex numbers. * * (sum(|F~o~| |F~c~| fom cos(phi~c~-phi~o~))) * FSC~free~ = -------------------------------------- * (sum(|F~o~|^2^) (sum(|F~c~|^2^)))^1/2^ * * |F~o~| = amplitude of observed structure factor * |F~c~| = amplitude of calculated structure factor * phi~o~ = phase of observed structure factor * phi~c~ = phase of calculated structure factor * fom = figure of merit of the experimental phases. * * Summation is carried over all free reflections in the resolution shell. * * Ref: Rosenthal P.B., Henderson R. * "Optimal determination of particle orientation, absolute hand, * and contrast loss in single-particle electron cryomicroscopy. * Journal of Molecular Biology. 2003;333(4):721-745, equation (A6). * @return FloatColumn */ public FloatColumn getPdbxFscFree() { return delegate.getColumn("pdbx_fsc_free", DelegatingFloatColumn::new); } /** * Residual factor R for reflections that satisfy the resolution * limits established by _refine_ls_shell.d_res_high and * _refine_ls_shell.d_res_low and the observation limit * established by _reflns.observed_criterion, and that were * used as the test reflections (i.e. were excluded from the * refinement) when the refinement included the calculation * of a 'free' R factor. Details of how reflections were assigned * to the working and test sets are given in _reflns.R_free_details. * * sum|F~obs~ - F~calc~| * R = --------------------- * sum|F~obs~| * * F~obs~ = the observed structure-factor amplitudes * F~calc~ = the calculated structure-factor amplitudes * * sum is taken over the specified reflections * @return FloatColumn */ public FloatColumn getRFactorRFree() { return delegate.getColumn("R_factor_R_free", DelegatingFloatColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/RefineOccupancy.java000066400000000000000000000046051476632315300315440ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the REFINE_OCCUPANCY category record details * about the treatment of atom occupancies during refinement. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class RefineOccupancy extends DelegatingCategory { public RefineOccupancy(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "pdbx_refine_id": return getPdbxRefineId(); case "class": return getClazz(); case "details": return getDetails(); case "treatment": return getTreatment(); case "value": return getValue(); default: return new DelegatingColumn(column); } } /** * This data item uniquely identifies a refinement within an entry. * _refine_occupancy.pdbx_refine_id can be used to distinguish the results * of joint refinements. * @return StrColumn */ public StrColumn getPdbxRefineId() { return delegate.getColumn("pdbx_refine_id", DelegatingStrColumn::new); } /** * The class of atoms treated similarly for occupancy refinement. * @return StrColumn */ public StrColumn getClazz() { return delegate.getColumn("class", DelegatingStrColumn::new); } /** * A description of special aspects of the occupancy refinement for * a class of atoms described in _refine_occupancy.class. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } /** * The treatment of occupancies for a class of atoms * described in _refine_occupancy.class. * @return StrColumn */ public StrColumn getTreatment() { return delegate.getColumn("treatment", DelegatingStrColumn::new); } /** * The value of occupancy assigned to a class of atoms defined in * _refine_occupancy.class. Meaningful only for atoms with fixed * occupancy. * @return FloatColumn */ public FloatColumn getValue() { return delegate.getColumn("value", DelegatingFloatColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/Refln.java000066400000000000000000000674031476632315300275420ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the REFLN category record details about the * reflection data used to determine the ATOM_SITE data items. * * The REFLN data items refer to individual reflections and must * be included in looped lists. * * The REFLNS data items specify the parameters that apply to all * reflections. The REFLNS data items are not looped. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class Refln extends DelegatingCategory { public Refln(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "A_calc": return getACalc(); case "A_calc_au": return getACalcAu(); case "A_meas": return getAMeas(); case "A_meas_au": return getAMeasAu(); case "B_calc": return getBCalc(); case "B_calc_au": return getBCalcAu(); case "B_meas": return getBMeas(); case "B_meas_au": return getBMeasAu(); case "crystal_id": return getCrystalId(); case "F_calc": return getFCalc(); case "F_calc_au": return getFCalcAu(); case "F_meas": return getFMeas(); case "F_meas_au": return getFMeasAu(); case "F_meas_sigma": return getFMeasSigma(); case "F_meas_sigma_au": return getFMeasSigmaAu(); case "F_squared_calc": return getFSquaredCalc(); case "F_squared_meas": return getFSquaredMeas(); case "F_squared_sigma": return getFSquaredSigma(); case "fom": return getFom(); case "index_h": return getIndexH(); case "index_k": return getIndexK(); case "index_l": return getIndexL(); case "intensity_calc": return getIntensityCalc(); case "intensity_meas": return getIntensityMeas(); case "intensity_sigma": return getIntensitySigma(); case "status": return getStatus(); case "phase_calc": return getPhaseCalc(); case "phase_meas": return getPhaseMeas(); case "refinement_status": return getRefinementStatus(); case "scale_group_code": return getScaleGroupCode(); case "sint_over_lambda": return getSintOverLambda(); case "symmetry_epsilon": return getSymmetryEpsilon(); case "symmetry_multiplicity": return getSymmetryMultiplicity(); case "wavelength": return getWavelength(); case "wavelength_id": return getWavelengthId(); case "class_code": return getClassCode(); case "d_spacing": return getDSpacing(); case "include_status": return getIncludeStatus(); case "mean_path_length_tbar": return getMeanPathLengthTbar(); case "pdbx_F_calc_part_solvent": return getPdbxFCalcPartSolvent(); case "pdbx_phase_calc_part_solvent": return getPdbxPhaseCalcPartSolvent(); case "pdbx_F_calc_with_solvent": return getPdbxFCalcWithSolvent(); case "pdbx_phase_calc_with_solvent": return getPdbxPhaseCalcWithSolvent(); case "pdbx_anom_difference": return getPdbxAnomDifference(); case "pdbx_anom_difference_sigma": return getPdbxAnomDifferenceSigma(); case "pdbx_I_plus": return getPdbxIPlus(); case "pdbx_I_minus": return getPdbxIMinus(); case "pdbx_F_plus": return getPdbxFPlus(); case "pdbx_F_minus": return getPdbxFMinus(); case "pdbx_I_plus_sigma": return getPdbxIPlusSigma(); case "pdbx_I_minus_sigma": return getPdbxIMinusSigma(); case "pdbx_F_minus_sigma": return getPdbxFMinusSigma(); case "pdbx_F_plus_sigma": return getPdbxFPlusSigma(); case "pdbx_HL_A_iso": return getPdbxHLAIso(); case "pdbx_HL_B_iso": return getPdbxHLBIso(); case "pdbx_HL_C_iso": return getPdbxHLCIso(); case "pdbx_HL_D_iso": return getPdbxHLDIso(); case "pdbx_fiber_layer": return getPdbxFiberLayer(); case "pdbx_fiber_coordinate": return getPdbxFiberCoordinate(); case "pdbx_fiber_F_meas_au": return getPdbxFiberFMeasAu(); case "pdbx_FWT": return getPdbxFWT(); case "pdbx_PHWT": return getPdbxPHWT(); case "pdbx_DELFWT": return getPdbxDELFWT(); case "pdbx_DELPHWT": return getPdbxDELPHWT(); case "pdbx_diffrn_id": return getPdbxDiffrnId(); case "pdbx_r_free_flag": return getPdbxRFreeFlag(); case "pdbx_anomalous_diff": return getPdbxAnomalousDiff(); case "pdbx_anomalous_diff_sigma": return getPdbxAnomalousDiffSigma(); case "pdbx_phase_cycle": return getPdbxPhaseCycle(); case "pdbx_cos_phase_calc": return getPdbxCosPhaseCalc(); case "pdbx_sin_phase_calc": return getPdbxSinPhaseCalc(); case "pdbx_signal": return getPdbxSignal(); case "pdbx_signal_status": return getPdbxSignalStatus(); default: return new DelegatingColumn(column); } } /** * The calculated value of structure-factor component A in * electrons. * * A = |F|cos(phase) * @return FloatColumn */ public FloatColumn getACalc() { return delegate.getColumn("A_calc", DelegatingFloatColumn::new); } /** * The calculated value of structure-factor component A in * arbitrary units. * * A = |F|cos(phase) * @return FloatColumn */ public FloatColumn getACalcAu() { return delegate.getColumn("A_calc_au", DelegatingFloatColumn::new); } /** * The measured value of structure-factor component A in electrons. * * A = |F|cos(phase) * @return FloatColumn */ public FloatColumn getAMeas() { return delegate.getColumn("A_meas", DelegatingFloatColumn::new); } /** * The measured value of structure-factor component A in * arbitrary units. * * A = |F|cos(phase) * @return FloatColumn */ public FloatColumn getAMeasAu() { return delegate.getColumn("A_meas_au", DelegatingFloatColumn::new); } /** * The calculated value of structure-factor component B in * electrons. * * B = |F|sin(phase) * @return FloatColumn */ public FloatColumn getBCalc() { return delegate.getColumn("B_calc", DelegatingFloatColumn::new); } /** * The calculated value of structure-factor component B in * arbitrary units. * * B = |F|sin(phase) * @return FloatColumn */ public FloatColumn getBCalcAu() { return delegate.getColumn("B_calc_au", DelegatingFloatColumn::new); } /** * The measured value of structure-factor component B in electrons. * * B = |F|sin(phase) * @return FloatColumn */ public FloatColumn getBMeas() { return delegate.getColumn("B_meas", DelegatingFloatColumn::new); } /** * The measured value of structure-factor component B in * arbitrary units. * * B = |F|sin(phase) * @return FloatColumn */ public FloatColumn getBMeasAu() { return delegate.getColumn("B_meas_au", DelegatingFloatColumn::new); } /** * This data item is a pointer to _exptl_crystal.id in the * EXPTL_CRYSTAL category. * @return StrColumn */ public StrColumn getCrystalId() { return delegate.getColumn("crystal_id", DelegatingStrColumn::new); } /** * The calculated value of the structure factor in electrons. * @return FloatColumn */ public FloatColumn getFCalc() { return delegate.getColumn("F_calc", DelegatingFloatColumn::new); } /** * The calculated value of the structure factor in arbitrary * units. * @return FloatColumn */ public FloatColumn getFCalcAu() { return delegate.getColumn("F_calc_au", DelegatingFloatColumn::new); } /** * The measured value of the structure factor in electrons. * @return FloatColumn */ public FloatColumn getFMeas() { return delegate.getColumn("F_meas", DelegatingFloatColumn::new); } /** * The measured value of the structure factor in arbitrary units. * @return FloatColumn */ public FloatColumn getFMeasAu() { return delegate.getColumn("F_meas_au", DelegatingFloatColumn::new); } /** * The standard uncertainty (estimated standard deviation) of * _refln.F_meas in electrons. * @return FloatColumn */ public FloatColumn getFMeasSigma() { return delegate.getColumn("F_meas_sigma", DelegatingFloatColumn::new); } /** * The standard uncertainty (estimated standard deviation) of * _refln.F_meas_au in arbitrary units. * @return FloatColumn */ public FloatColumn getFMeasSigmaAu() { return delegate.getColumn("F_meas_sigma_au", DelegatingFloatColumn::new); } /** * The calculated value of the squared structure factor in * electrons squared. * @return FloatColumn */ public FloatColumn getFSquaredCalc() { return delegate.getColumn("F_squared_calc", DelegatingFloatColumn::new); } /** * The measured value of the squared structure factor in electrons * squared. * @return FloatColumn */ public FloatColumn getFSquaredMeas() { return delegate.getColumn("F_squared_meas", DelegatingFloatColumn::new); } /** * The standard uncertainty (derived from measurement) of the * squared structure factor in electrons squared. * @return FloatColumn */ public FloatColumn getFSquaredSigma() { return delegate.getColumn("F_squared_sigma", DelegatingFloatColumn::new); } /** * The figure of merit m for this reflection. * * int P~alpha~ exp(i*alpha) dalpha * m = -------------------------------- * int P~alpha~ dalpha * * P~a~ = the probability that the phase angle a is correct * * int is taken over the range alpha = 0 to 2 pi. * @return FloatColumn */ public FloatColumn getFom() { return delegate.getColumn("fom", DelegatingFloatColumn::new); } /** * Miller index h of the reflection. The values of the Miller * indices in the REFLN category must correspond to the cell * defined by cell lengths and cell angles in the CELL category. * @return IntColumn */ public IntColumn getIndexH() { return delegate.getColumn("index_h", DelegatingIntColumn::new); } /** * Miller index k of the reflection. The values of the Miller * indices in the REFLN category must correspond to the cell * defined by cell lengths and cell angles in the CELL category. * @return IntColumn */ public IntColumn getIndexK() { return delegate.getColumn("index_k", DelegatingIntColumn::new); } /** * Miller index l of the reflection. The values of the Miller * indices in the REFLN category must correspond to the cell * defined by cell lengths and cell angles in the CELL category. * @return IntColumn */ public IntColumn getIndexL() { return delegate.getColumn("index_l", DelegatingIntColumn::new); } /** * The calculated value of the intensity in the same units as * _refln.intensity_meas. * @return FloatColumn */ public FloatColumn getIntensityCalc() { return delegate.getColumn("intensity_calc", DelegatingFloatColumn::new); } /** * The measured value of the intensity. * @return FloatColumn */ public FloatColumn getIntensityMeas() { return delegate.getColumn("intensity_meas", DelegatingFloatColumn::new); } /** * The standard uncertainty (derived from measurement) of the * intensity in the same units as _refln.intensity_meas. * @return FloatColumn */ public FloatColumn getIntensitySigma() { return delegate.getColumn("intensity_sigma", DelegatingFloatColumn::new); } /** * Classification of a reflection so as to indicate its status with * respect to inclusion in the refinement and the calculation of * R factors. * @return StrColumn */ public StrColumn getStatus() { return delegate.getColumn("status", DelegatingStrColumn::new); } /** * The calculated structure-factor phase in degrees. * @return FloatColumn */ public FloatColumn getPhaseCalc() { return delegate.getColumn("phase_calc", DelegatingFloatColumn::new); } /** * The measured structure-factor phase in degrees. * @return FloatColumn */ public FloatColumn getPhaseMeas() { return delegate.getColumn("phase_meas", DelegatingFloatColumn::new); } /** * Status of a reflection in the structure-refinement process. * @return StrColumn */ public StrColumn getRefinementStatus() { return delegate.getColumn("refinement_status", DelegatingStrColumn::new); } /** * This data item is a pointer to _reflns_scale.group_code in the * REFLNS_SCALE category. * @return StrColumn */ public StrColumn getScaleGroupCode() { return delegate.getColumn("scale_group_code", DelegatingStrColumn::new); } /** * The (sin theta)/lambda value in reciprocal angstroms for this * reflection. * @return FloatColumn */ public FloatColumn getSintOverLambda() { return delegate.getColumn("sint_over_lambda", DelegatingFloatColumn::new); } /** * The symmetry reinforcement factor corresponding to the number of * times the reflection indices are generated identically from the * space-group symmetry operations. * @return IntColumn */ public IntColumn getSymmetryEpsilon() { return delegate.getColumn("symmetry_epsilon", DelegatingIntColumn::new); } /** * The number of symmetry-equivalent reflections. The equivalent * reflections have the same structure-factor magnitudes because * of the space-group symmetry and the Friedel relationship. * @return IntColumn */ public IntColumn getSymmetryMultiplicity() { return delegate.getColumn("symmetry_multiplicity", DelegatingIntColumn::new); } /** * The mean wavelength in angstroms of radiation used to measure * this reflection. This is an important parameter for data * collected using energy-dispersive detectors or the Laue * method. * @return FloatColumn */ public FloatColumn getWavelength() { return delegate.getColumn("wavelength", DelegatingFloatColumn::new); } /** * This data item is a pointer to _diffrn_radiation.wavelength_id in * the DIFFRN_RADIATION category. * @return StrColumn */ public StrColumn getWavelengthId() { return delegate.getColumn("wavelength_id", DelegatingStrColumn::new); } /** * The code identifying the class to which this reflection has been * assigned. This code must match a value of _reflns_class.code. * Reflections may be grouped into classes for a variety of * purposes. For example, for modulated structures each reflection * class may be defined by the number m=sum|m~i~|, where the m~i~ * are the integer coefficients that, in addition to h,k,l, index * the corresponding diffraction vector in the basis defined * for the reciprocal lattice. * @return StrColumn */ public StrColumn getClassCode() { return delegate.getColumn("class_code", DelegatingStrColumn::new); } /** * The d spacing in angstroms for this reflection. This is related * to the (sin theta)/lambda value by the expression * _refln.d_spacing = 2/(_refln.sint/lambda). * @return FloatColumn */ public FloatColumn getDSpacing() { return delegate.getColumn("d_spacing", DelegatingFloatColumn::new); } /** * Classification of a reflection so as to indicate its status with * respect to inclusion in the refinement and the calculation of * R factors. * @return StrColumn */ public StrColumn getIncludeStatus() { return delegate.getColumn("include_status", DelegatingStrColumn::new); } /** * Mean path length in millimetres through the crystal for this * reflection. * @return FloatColumn */ public FloatColumn getMeanPathLengthTbar() { return delegate.getColumn("mean_path_length_tbar", DelegatingFloatColumn::new); } /** * The calculated value of the structure factor in arbitrary * units reflecting only the contribution of the solvent model. * @return FloatColumn */ public FloatColumn getPdbxFCalcPartSolvent() { return delegate.getColumn("pdbx_F_calc_part_solvent", DelegatingFloatColumn::new); } /** * The calculated structure-factor phase in degrees reflecting * only the contribution of the solvent model. * @return FloatColumn */ public FloatColumn getPdbxPhaseCalcPartSolvent() { return delegate.getColumn("pdbx_phase_calc_part_solvent", DelegatingFloatColumn::new); } /** * The calculated value of the structure factor in arbitrary * units including the contribution of the solvent model. * @return FloatColumn */ public FloatColumn getPdbxFCalcWithSolvent() { return delegate.getColumn("pdbx_F_calc_with_solvent", DelegatingFloatColumn::new); } /** * The calculated structure-factor phase in degrees including * the contribution of the solvent model. * @return FloatColumn */ public FloatColumn getPdbxPhaseCalcWithSolvent() { return delegate.getColumn("pdbx_phase_calc_with_solvent", DelegatingFloatColumn::new); } /** * The amplitude difference of the Friedel pair, * D(hkl) = F(hkl) - F(-h-k-l). * @return FloatColumn */ public FloatColumn getPdbxAnomDifference() { return delegate.getColumn("pdbx_anom_difference", DelegatingFloatColumn::new); } /** * The standard deviation of the amplitude difference * of the Friedel pair, D(hkl) = F(hkl) - F(-h-k-l). * @return FloatColumn */ public FloatColumn getPdbxAnomDifferenceSigma() { return delegate.getColumn("pdbx_anom_difference_sigma", DelegatingFloatColumn::new); } /** * The intensity of the I(h,k,l) partner of * the Friedel pair. * @return FloatColumn */ public FloatColumn getPdbxIPlus() { return delegate.getColumn("pdbx_I_plus", DelegatingFloatColumn::new); } /** * The intensity of the I(-h,-k,-l) partner * of the Friedel pair. * @return FloatColumn */ public FloatColumn getPdbxIMinus() { return delegate.getColumn("pdbx_I_minus", DelegatingFloatColumn::new); } /** * The structure factor F(h,k,l) of the Friedel pair. * @return FloatColumn */ public FloatColumn getPdbxFPlus() { return delegate.getColumn("pdbx_F_plus", DelegatingFloatColumn::new); } /** * The structure factor F(-h,-k,-l) of the Friedel pair. * @return FloatColumn */ public FloatColumn getPdbxFMinus() { return delegate.getColumn("pdbx_F_minus", DelegatingFloatColumn::new); } /** * The standard uncertainty (derived from measurement) of the * intensity I(h,k,l) partner of the Friedel pair. * @return FloatColumn */ public FloatColumn getPdbxIPlusSigma() { return delegate.getColumn("pdbx_I_plus_sigma", DelegatingFloatColumn::new); } /** * The standard uncertainty (derived from measurement) of the * intensity I(-h,-k,-l) partner of the Friedel pair. * @return FloatColumn */ public FloatColumn getPdbxIMinusSigma() { return delegate.getColumn("pdbx_I_minus_sigma", DelegatingFloatColumn::new); } /** * The standard uncertainty (derived from measurement) of the * structure factor F(-h,-k,-l) of the Friedel pair. * @return FloatColumn */ public FloatColumn getPdbxFMinusSigma() { return delegate.getColumn("pdbx_F_minus_sigma", DelegatingFloatColumn::new); } /** * The standard uncertainty (derived from measurement) of the * structure factor F(h,k,l) of the Friedel pair. * @return FloatColumn */ public FloatColumn getPdbxFPlusSigma() { return delegate.getColumn("pdbx_F_plus_sigma", DelegatingFloatColumn::new); } /** * The isomorphous Hendrickson-Lattman coefficient A~iso~ for this * reflection. * * Ref: Hendrickson, W. A. & Lattman, E. E. (1970). Acta * Cryst. B26, 136-143. * @return FloatColumn */ public FloatColumn getPdbxHLAIso() { return delegate.getColumn("pdbx_HL_A_iso", DelegatingFloatColumn::new); } /** * The isomorphous Hendrickson-Lattman coefficient B~iso~ for this * reflection. * * Ref: Hendrickson, W. A. & Lattman, E. E. (1970). Acta * Cryst. B26, 136-143. * @return FloatColumn */ public FloatColumn getPdbxHLBIso() { return delegate.getColumn("pdbx_HL_B_iso", DelegatingFloatColumn::new); } /** * The isomorphous Hendrickson-Lattman coefficient C~iso~ for this * reflection. * * Ref: Hendrickson, W. A. & Lattman, E. E. (1970). Acta * Cryst. B26, 136-143. * @return FloatColumn */ public FloatColumn getPdbxHLCIso() { return delegate.getColumn("pdbx_HL_C_iso", DelegatingFloatColumn::new); } /** * The isomorphous Hendrickson-Lattman coefficient D~iso~ for this * reflection. * * Ref: Hendrickson, W. A. & Lattman, E. E. (1970). Acta * Cryst. B26, 136-143. * @return FloatColumn */ public FloatColumn getPdbxHLDIso() { return delegate.getColumn("pdbx_HL_D_iso", DelegatingFloatColumn::new); } /** * The fiber layer line for this reflection. * @return IntColumn */ public IntColumn getPdbxFiberLayer() { return delegate.getColumn("pdbx_fiber_layer", DelegatingIntColumn::new); } /** * The coordinate position in reciprocal space along the fiber layer line * for this reflection. * @return FloatColumn */ public FloatColumn getPdbxFiberCoordinate() { return delegate.getColumn("pdbx_fiber_coordinate", DelegatingFloatColumn::new); } /** * The measured diffraction amplitude for this fiber reflection in arbitrary units. * @return FloatColumn */ public FloatColumn getPdbxFiberFMeasAu() { return delegate.getColumn("pdbx_fiber_F_meas_au", DelegatingFloatColumn::new); } /** * The weighted structure factor amplitude for the 2mFo-DFc map. * @return FloatColumn */ public FloatColumn getPdbxFWT() { return delegate.getColumn("pdbx_FWT", DelegatingFloatColumn::new); } /** * The weighted phase for the 2mFo-DFc map. * @return FloatColumn */ public FloatColumn getPdbxPHWT() { return delegate.getColumn("pdbx_PHWT", DelegatingFloatColumn::new); } /** * The weighted structure factor amplitude for the mFo-DFc map. * @return FloatColumn */ public FloatColumn getPdbxDELFWT() { return delegate.getColumn("pdbx_DELFWT", DelegatingFloatColumn::new); } /** * The weighted phase for the mFo-DFc map. * @return FloatColumn */ public FloatColumn getPdbxDELPHWT() { return delegate.getColumn("pdbx_DELPHWT", DelegatingFloatColumn::new); } /** * An optional identifier for the diffraction data set containing this reflection. * @return StrColumn */ public StrColumn getPdbxDiffrnId() { return delegate.getColumn("pdbx_diffrn_id", DelegatingStrColumn::new); } /** * The R-free flag originally assigned to the reflection. The convention used for * labeling the work and test sets differs depending on choice of data processing * software and refinement program. * @return IntColumn */ public IntColumn getPdbxRFreeFlag() { return delegate.getColumn("pdbx_r_free_flag", DelegatingIntColumn::new); } /** * The measured anomalous difference. * @return FloatColumn */ public FloatColumn getPdbxAnomalousDiff() { return delegate.getColumn("pdbx_anomalous_diff", DelegatingFloatColumn::new); } /** * The standard deviation in the anomalous difference. * @return FloatColumn */ public FloatColumn getPdbxAnomalousDiffSigma() { return delegate.getColumn("pdbx_anomalous_diff_sigma", DelegatingFloatColumn::new); } /** * The phasing cycle. * @return FloatColumn */ public FloatColumn getPdbxPhaseCycle() { return delegate.getColumn("pdbx_phase_cycle", DelegatingFloatColumn::new); } /** * The cosine of the calculated phase * @return FloatColumn */ public FloatColumn getPdbxCosPhaseCalc() { return delegate.getColumn("pdbx_cos_phase_calc", DelegatingFloatColumn::new); } /** * The sine of the calculated phase. * @return FloatColumn */ public FloatColumn getPdbxSinPhaseCalc() { return delegate.getColumn("pdbx_sin_phase_calc", DelegatingFloatColumn::new); } /** * The signal value for this reflection as defined by * _reflns.pdbx_signal_type and _reflns.pdbx_signal_details * as calculated by _reflns.pdbx_signal_software_id. * @return FloatColumn */ public FloatColumn getPdbxSignal() { return delegate.getColumn("pdbx_signal", DelegatingFloatColumn::new); } /** * The status of a reflection related to _refln.pdbx_signal. * * A measured reflection counts as observed if: * _refln.pdbx_signal >= _reflns.pdbx_observed_signal_threshold * and unobserved if: * _refln.pdbx_signal < _reflns.pdbx_observed_signal_threshold * * An unmeasured but observable reflection is one that has not * been measured, but the data processing has determined that it * would have been expected to be observed had it been measured. * * An unmeasured and unobservable reflection is one that the data * processing has determined would not have been expected to be * observed. * * In datasets in which _refln.pdbx_signal has been populated, a null * (?) value for this item indicates an unmeasured reflection for * which it is not known whether it is observable or not. * @return StrColumn */ public StrColumn getPdbxSignalStatus() { return delegate.getColumn("pdbx_signal_status", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/ReflnSysAbs.java000066400000000000000000000057711476632315300306670ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the REFLN_SYS_ABS category record details about * the reflection data that should be systematically absent, * given the designated space group. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class ReflnSysAbs extends DelegatingCategory { public ReflnSysAbs(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "I": return getI(); case "I_over_sigmaI": return getIOverSigmaI(); case "index_h": return getIndexH(); case "index_k": return getIndexK(); case "index_l": return getIndexL(); case "sigmaI": return getSigmaI(); default: return new DelegatingColumn(column); } } /** * The measured value of the intensity in arbitrary units. * @return FloatColumn */ public FloatColumn getI() { return delegate.getColumn("I", DelegatingFloatColumn::new); } /** * The ratio of _refln_sys_abs.I to _refln_sys_abs.sigmaI. Used * to evaluate whether a reflection that should be systematically * absent according to the designated space group is in fact * absent. * @return FloatColumn */ public FloatColumn getIOverSigmaI() { return delegate.getColumn("I_over_sigmaI", DelegatingFloatColumn::new); } /** * Miller index h of the reflection. The values of the Miller * indices in the REFLN_SYS_ABS category must correspond to * the cell defined by cell lengths and cell angles in the CELL * category. * @return IntColumn */ public IntColumn getIndexH() { return delegate.getColumn("index_h", DelegatingIntColumn::new); } /** * Miller index k of the reflection. The values of the Miller * indices in the REFLN_SYS_ABS category must correspond to the * cell defined by cell lengths and cell angles in the CELL * category. * @return IntColumn */ public IntColumn getIndexK() { return delegate.getColumn("index_k", DelegatingIntColumn::new); } /** * Miller index l of the reflection. The values of the Miller * indices in the REFLN_SYS_ABS category must correspond to the * cell defined by cell lengths and cell angles in the CELL * category. * @return IntColumn */ public IntColumn getIndexL() { return delegate.getColumn("index_l", DelegatingIntColumn::new); } /** * The standard uncertainty (estimated standard deviation) of * _refln_sys_abs.I in arbitrary units. * @return FloatColumn */ public FloatColumn getSigmaI() { return delegate.getColumn("sigmaI", DelegatingFloatColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/Reflns.java000066400000000000000000001434741476632315300277300ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the REFLNS category record details about the * reflection data used to determine the ATOM_SITE data items. * * The REFLN data items refer to individual reflections and must * be included in looped lists. * * The REFLNS data items specify the parameters that apply to all * reflections. The REFLNS data items are not looped. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class Reflns extends DelegatingCategory { public Reflns(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "B_iso_Wilson_estimate": return getBIsoWilsonEstimate(); case "entry_id": return getEntryId(); case "data_reduction_details": return getDataReductionDetails(); case "data_reduction_method": return getDataReductionMethod(); case "d_resolution_high": return getDResolutionHigh(); case "d_resolution_low": return getDResolutionLow(); case "details": return getDetails(); case "limit_h_max": return getLimitHMax(); case "limit_h_min": return getLimitHMin(); case "limit_k_max": return getLimitKMax(); case "limit_k_min": return getLimitKMin(); case "limit_l_max": return getLimitLMax(); case "limit_l_min": return getLimitLMin(); case "number_all": return getNumberAll(); case "number_obs": return getNumberObs(); case "observed_criterion": return getObservedCriterion(); case "observed_criterion_F_max": return getObservedCriterionFMax(); case "observed_criterion_F_min": return getObservedCriterionFMin(); case "observed_criterion_I_max": return getObservedCriterionIMax(); case "observed_criterion_I_min": return getObservedCriterionIMin(); case "observed_criterion_sigma_F": return getObservedCriterionSigmaF(); case "observed_criterion_sigma_I": return getObservedCriterionSigmaI(); case "percent_possible_obs": return getPercentPossibleObs(); case "R_free_details": return getRFreeDetails(); case "Rmerge_F_all": return getRmergeFAll(); case "Rmerge_F_obs": return getRmergeFObs(); case "Friedel_coverage": return getFriedelCoverage(); case "number_gt": return getNumberGt(); case "threshold_expression": return getThresholdExpression(); case "pdbx_redundancy": return getPdbxRedundancy(); case "pdbx_netI_over_av_sigmaI": return getPdbxNetIOverAvSigmaI(); case "pdbx_netI_over_sigmaI": return getPdbxNetIOverSigmaI(); case "pdbx_res_netI_over_av_sigmaI_2": return getPdbxResNetIOverAvSigmaI2(); case "pdbx_res_netI_over_sigmaI_2": return getPdbxResNetIOverSigmaI2(); case "pdbx_chi_squared": return getPdbxChiSquared(); case "pdbx_scaling_rejects": return getPdbxScalingRejects(); case "pdbx_d_res_high_opt": return getPdbxDResHighOpt(); case "pdbx_d_res_low_opt": return getPdbxDResLowOpt(); case "pdbx_d_res_opt_method": return getPdbxDResOptMethod(); case "phase_calculation_details": return getPhaseCalculationDetails(); case "pdbx_Rrim_I_all": return getPdbxRrimIAll(); case "pdbx_Rpim_I_all": return getPdbxRpimIAll(); case "pdbx_d_opt": return getPdbxDOpt(); case "pdbx_number_measured_all": return getPdbxNumberMeasuredAll(); case "pdbx_diffrn_id": return getPdbxDiffrnId(); case "pdbx_ordinal": return getPdbxOrdinal(); case "pdbx_CC_half": return getPdbxCCHalf(); case "pdbx_CC_star": return getPdbxCCStar(); case "pdbx_R_split": return getPdbxRSplit(); case "pdbx_redundancy_reflns_obs": return getPdbxRedundancyReflnsObs(); case "pdbx_number_anomalous": return getPdbxNumberAnomalous(); case "pdbx_Rrim_I_all_anomalous": return getPdbxRrimIAllAnomalous(); case "pdbx_Rpim_I_all_anomalous": return getPdbxRpimIAllAnomalous(); case "pdbx_Rmerge_I_anomalous": return getPdbxRmergeIAnomalous(); case "pdbx_Rmerge_I_obs": return getPdbxRmergeIObs(); case "pdbx_Rmerge_I_all": return getPdbxRmergeIAll(); case "pdbx_Rsym_value": return getPdbxRsymValue(); case "pdbx_aniso_diffraction_limit_axis_1_ortho[1]": return getPdbxAnisoDiffractionLimitAxis1Ortho1(); case "pdbx_aniso_diffraction_limit_axis_1_ortho[2]": return getPdbxAnisoDiffractionLimitAxis1Ortho2(); case "pdbx_aniso_diffraction_limit_axis_1_ortho[3]": return getPdbxAnisoDiffractionLimitAxis1Ortho3(); case "pdbx_aniso_diffraction_limit_axis_2_ortho[1]": return getPdbxAnisoDiffractionLimitAxis2Ortho1(); case "pdbx_aniso_diffraction_limit_axis_2_ortho[2]": return getPdbxAnisoDiffractionLimitAxis2Ortho2(); case "pdbx_aniso_diffraction_limit_axis_2_ortho[3]": return getPdbxAnisoDiffractionLimitAxis2Ortho3(); case "pdbx_aniso_diffraction_limit_axis_3_ortho[1]": return getPdbxAnisoDiffractionLimitAxis3Ortho1(); case "pdbx_aniso_diffraction_limit_axis_3_ortho[2]": return getPdbxAnisoDiffractionLimitAxis3Ortho2(); case "pdbx_aniso_diffraction_limit_axis_3_ortho[3]": return getPdbxAnisoDiffractionLimitAxis3Ortho3(); case "pdbx_aniso_diffraction_limit_1": return getPdbxAnisoDiffractionLimit1(); case "pdbx_aniso_diffraction_limit_2": return getPdbxAnisoDiffractionLimit2(); case "pdbx_aniso_diffraction_limit_3": return getPdbxAnisoDiffractionLimit3(); case "pdbx_aniso_B_tensor_eigenvector_1_ortho[1]": return getPdbxAnisoBTensorEigenvector1Ortho1(); case "pdbx_aniso_B_tensor_eigenvector_1_ortho[2]": return getPdbxAnisoBTensorEigenvector1Ortho2(); case "pdbx_aniso_B_tensor_eigenvector_1_ortho[3]": return getPdbxAnisoBTensorEigenvector1Ortho3(); case "pdbx_aniso_B_tensor_eigenvector_2_ortho[1]": return getPdbxAnisoBTensorEigenvector2Ortho1(); case "pdbx_aniso_B_tensor_eigenvector_2_ortho[2]": return getPdbxAnisoBTensorEigenvector2Ortho2(); case "pdbx_aniso_B_tensor_eigenvector_2_ortho[3]": return getPdbxAnisoBTensorEigenvector2Ortho3(); case "pdbx_aniso_B_tensor_eigenvector_3_ortho[1]": return getPdbxAnisoBTensorEigenvector3Ortho1(); case "pdbx_aniso_B_tensor_eigenvector_3_ortho[2]": return getPdbxAnisoBTensorEigenvector3Ortho2(); case "pdbx_aniso_B_tensor_eigenvector_3_ortho[3]": return getPdbxAnisoBTensorEigenvector3Ortho3(); case "pdbx_aniso_B_tensor_eigenvalue_1": return getPdbxAnisoBTensorEigenvalue1(); case "pdbx_aniso_B_tensor_eigenvalue_2": return getPdbxAnisoBTensorEigenvalue2(); case "pdbx_aniso_B_tensor_eigenvalue_3": return getPdbxAnisoBTensorEigenvalue3(); case "pdbx_orthogonalization_convention": return getPdbxOrthogonalizationConvention(); case "pdbx_percent_possible_ellipsoidal": return getPdbxPercentPossibleEllipsoidal(); case "pdbx_percent_possible_spherical": return getPdbxPercentPossibleSpherical(); case "pdbx_percent_possible_ellipsoidal_anomalous": return getPdbxPercentPossibleEllipsoidalAnomalous(); case "pdbx_percent_possible_spherical_anomalous": return getPdbxPercentPossibleSphericalAnomalous(); case "pdbx_redundancy_anomalous": return getPdbxRedundancyAnomalous(); case "pdbx_CC_half_anomalous": return getPdbxCCHalfAnomalous(); case "pdbx_absDiff_over_sigma_anomalous": return getPdbxAbsDiffOverSigmaAnomalous(); case "pdbx_percent_possible_anomalous": return getPdbxPercentPossibleAnomalous(); case "pdbx_observed_signal_threshold": return getPdbxObservedSignalThreshold(); case "pdbx_signal_type": return getPdbxSignalType(); case "pdbx_signal_details": return getPdbxSignalDetails(); case "pdbx_signal_software_id": return getPdbxSignalSoftwareId(); case "pdbx_CC_split_method": return getPdbxCCSplitMethod(); default: return new DelegatingColumn(column); } } /** * The value of the overall isotropic displacement parameter * estimated from the slope of the Wilson plot. * @return FloatColumn */ public FloatColumn getBIsoWilsonEstimate() { return delegate.getColumn("B_iso_Wilson_estimate", DelegatingFloatColumn::new); } /** * This data item is a pointer to _entry.id in the ENTRY category. * @return StrColumn */ public StrColumn getEntryId() { return delegate.getColumn("entry_id", DelegatingStrColumn::new); } /** * A description of special aspects of the data-reduction * procedures. * @return StrColumn */ public StrColumn getDataReductionDetails() { return delegate.getColumn("data_reduction_details", DelegatingStrColumn::new); } /** * The method used for data reduction. * * Note that this is not the computer program used, which is * described in the SOFTWARE category, but the method * itself. * * This data item should be used to describe significant * methodological options used within the data-reduction programs. * @return StrColumn */ public StrColumn getDataReductionMethod() { return delegate.getColumn("data_reduction_method", DelegatingStrColumn::new); } /** * The smallest value in angstroms for the interplanar spacings * for the reflection data. This is called the highest resolution. * @return FloatColumn */ public FloatColumn getDResolutionHigh() { return delegate.getColumn("d_resolution_high", DelegatingFloatColumn::new); } /** * The largest value in angstroms for the interplanar spacings * for the reflection data. This is called the lowest resolution. * @return FloatColumn */ public FloatColumn getDResolutionLow() { return delegate.getColumn("d_resolution_low", DelegatingFloatColumn::new); } /** * A description of reflection data not covered by other data * names. This should include details of the Friedel pairs. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } /** * Maximum value of the Miller index h for the reflection data. This * need not have the same value as _diffrn_reflns.limit_h_max. * @return IntColumn */ public IntColumn getLimitHMax() { return delegate.getColumn("limit_h_max", DelegatingIntColumn::new); } /** * Minimum value of the Miller index h for the reflection data. This * need not have the same value as _diffrn_reflns.limit_h_min. * @return IntColumn */ public IntColumn getLimitHMin() { return delegate.getColumn("limit_h_min", DelegatingIntColumn::new); } /** * Maximum value of the Miller index k for the reflection data. This * need not have the same value as _diffrn_reflns.limit_k_max. * @return IntColumn */ public IntColumn getLimitKMax() { return delegate.getColumn("limit_k_max", DelegatingIntColumn::new); } /** * Minimum value of the Miller index k for the reflection data. This * need not have the same value as _diffrn_reflns.limit_k_min. * @return IntColumn */ public IntColumn getLimitKMin() { return delegate.getColumn("limit_k_min", DelegatingIntColumn::new); } /** * Maximum value of the Miller index l for the reflection data. This * need not have the same value as _diffrn_reflns.limit_l_max. * @return IntColumn */ public IntColumn getLimitLMax() { return delegate.getColumn("limit_l_max", DelegatingIntColumn::new); } /** * Minimum value of the Miller index l for the reflection data. This * need not have the same value as _diffrn_reflns.limit_l_min. * @return IntColumn */ public IntColumn getLimitLMin() { return delegate.getColumn("limit_l_min", DelegatingIntColumn::new); } /** * The total number of reflections in the REFLN list (not the * DIFFRN_REFLN list). This number may contain Friedel-equivalent * reflections according to the nature of the structure and the * procedures used. The item _reflns.details describes the * reflection data. * @return IntColumn */ public IntColumn getNumberAll() { return delegate.getColumn("number_all", DelegatingIntColumn::new); } /** * The number of reflections in the REFLN list (not the DIFFRN_REFLN * list) classified as observed (see _reflns.observed_criterion). * This number may contain Friedel-equivalent reflections according * to the nature of the structure and the procedures used. * @return IntColumn */ public IntColumn getNumberObs() { return delegate.getColumn("number_obs", DelegatingIntColumn::new); } /** * The criterion used to classify a reflection as 'observed'. This * criterion is usually expressed in terms of a sigma(I) or * sigma(F) threshold. * @return StrColumn */ public StrColumn getObservedCriterion() { return delegate.getColumn("observed_criterion", DelegatingStrColumn::new); } /** * The criterion used to classify a reflection as 'observed' * expressed as an upper limit for the value of F. * @return FloatColumn */ public FloatColumn getObservedCriterionFMax() { return delegate.getColumn("observed_criterion_F_max", DelegatingFloatColumn::new); } /** * The criterion used to classify a reflection as 'observed' * expressed as a lower limit for the value of F. * @return FloatColumn */ public FloatColumn getObservedCriterionFMin() { return delegate.getColumn("observed_criterion_F_min", DelegatingFloatColumn::new); } /** * The criterion used to classify a reflection as 'observed' * expressed as an upper limit for the value of I. * @return FloatColumn */ public FloatColumn getObservedCriterionIMax() { return delegate.getColumn("observed_criterion_I_max", DelegatingFloatColumn::new); } /** * The criterion used to classify a reflection as 'observed' * expressed as a lower limit for the value of I. * @return FloatColumn */ public FloatColumn getObservedCriterionIMin() { return delegate.getColumn("observed_criterion_I_min", DelegatingFloatColumn::new); } /** * The criterion used to classify a reflection as 'observed' * expressed as a multiple of the value of sigma(F). * @return FloatColumn */ public FloatColumn getObservedCriterionSigmaF() { return delegate.getColumn("observed_criterion_sigma_F", DelegatingFloatColumn::new); } /** * The criterion used to classify a reflection as 'observed' * expressed as a multiple of the value of sigma(I). * @return FloatColumn */ public FloatColumn getObservedCriterionSigmaI() { return delegate.getColumn("observed_criterion_sigma_I", DelegatingFloatColumn::new); } /** * The percentage of geometrically possible reflections represented * by reflections that satisfy the resolution limits established * by _reflns.d_resolution_high and _reflns.d_resolution_low and * the observation limit established by * _reflns.observed_criterion. * @return FloatColumn */ public FloatColumn getPercentPossibleObs() { return delegate.getColumn("percent_possible_obs", DelegatingFloatColumn::new); } /** * A description of the method by which a subset of reflections was * selected for exclusion from refinement so as to be used in the * calculation of a 'free' R factor. * @return StrColumn */ public StrColumn getRFreeDetails() { return delegate.getColumn("R_free_details", DelegatingStrColumn::new); } /** * Residual factor Rmerge for all reflections that satisfy the * resolution limits established by _reflns.d_resolution_high * and _reflns.d_resolution_low. * * sum~i~(sum~j~|F~j~ - <F>|) * Rmerge(F) = -------------------------- * sum~i~(sum~j~<F>) * * F~j~ = the amplitude of the jth observation of reflection i * <F> = the mean of the amplitudes of all observations of * reflection i * * sum~i~ is taken over all reflections * sum~j~ is taken over all observations of each reflection * @return FloatColumn */ public FloatColumn getRmergeFAll() { return delegate.getColumn("Rmerge_F_all", DelegatingFloatColumn::new); } /** * Residual factor Rmerge for reflections that satisfy the * resolution limits established by _reflns.d_resolution_high * and _reflns.d_resolution_low and the observation limit * established by _reflns.observed_criterion. * * sum~i~(sum~j~|F~j~ - <F>|) * Rmerge(F) = -------------------------- * sum~i~(sum~j~<F>) * * F~j~ = the amplitude of the jth observation of reflection i * <F> = the mean of the amplitudes of all observations of * reflection i * * sum~i~ is taken over all reflections * sum~j~ is taken over all observations of each reflection * @return FloatColumn */ public FloatColumn getRmergeFObs() { return delegate.getColumn("Rmerge_F_obs", DelegatingFloatColumn::new); } /** * The proportion of Friedel-related reflections present in * the number of 'independent' reflections specified by * the item _reflns.number_all. * * This proportion is calculated as the ratio: * * [N(Crystal class) - N(Laue symmetry)] / N(Laue symmetry) * * where, working from the DIFFRN_REFLN list, * * N(Crystal class) is the number of reflections obtained on * averaging under the symmetry of the crystal class * N(Laue symmetry) is the number of reflections obtained on * averaging under the Laue symmetry. * * Examples: * (a) For centrosymmetric structures, the value of * _reflns.Friedel_coverage is * necessarily equal to 0.0, as the crystal class * is identical to the Laue symmetry. * (b) For whole-sphere data for a crystal in the space * group P1, _reflns.Friedel_coverage is equal to 1.0, * as no reflection h k l is equivalent to -h -k -l * in the crystal class and all Friedel pairs * {h k l; -h -k -l} have been measured. * (c) For whole-sphere data in space group Pmm2, * _reflns.Friedel_coverage * will be < 1.0 because although reflections h k l and * -h -k -l are not equivalent when h k l indices are * nonzero, they are when l=0. * (d) For a crystal in space group Pmm2, measurements of the * two inequivalent octants h >= 0, k >=0, l lead to the * same value as in (c), whereas measurements of the * two equivalent octants h >= 0, k, l >= 0 will lead to * a zero value for _reflns.Friedel_coverage. * @return FloatColumn */ public FloatColumn getFriedelCoverage() { return delegate.getColumn("Friedel_coverage", DelegatingFloatColumn::new); } /** * The number of reflections in the REFLN list (not the * DIFFRN_REFLN list) that are significantly intense, satisfying * the criterion specified by _reflns.threshold_expression. This may * include Friedel-equivalent reflections (i.e. those which are * symmetry-equivalent under the Laue symmetry but inequivalent * under the crystal class) according to the nature of the * structure and the procedures used. Any special characteristics * of the reflections included in the REFLN list should be * described using the item _reflns.details. * @return IntColumn */ public IntColumn getNumberGt() { return delegate.getColumn("number_gt", DelegatingIntColumn::new); } /** * The threshold, usually based on multiples of u(I), u(F^2^) * or u(F), that serves to identify significantly intense * reflections, the number of which is given by _reflns.number_gt. * These reflections are used in the calculation of * _refine.ls_R_factor_gt. * @return StrColumn */ public StrColumn getThresholdExpression() { return delegate.getColumn("threshold_expression", DelegatingStrColumn::new); } /** * Overall redundancy for this data set. * @return FloatColumn */ public FloatColumn getPdbxRedundancy() { return delegate.getColumn("pdbx_redundancy", DelegatingFloatColumn::new); } /** * The ratio of the average intensity to the average uncertainty, * <I>/<sigma(I)>. * @return FloatColumn */ public FloatColumn getPdbxNetIOverAvSigmaI() { return delegate.getColumn("pdbx_netI_over_av_sigmaI", DelegatingFloatColumn::new); } /** * The mean of the ratio of the intensities to their * standard uncertainties, <I/sigma(I)>. * @return FloatColumn */ public FloatColumn getPdbxNetIOverSigmaI() { return delegate.getColumn("pdbx_netI_over_sigmaI", DelegatingFloatColumn::new); } /** * Resolution (angstrom) for reflections with <I>/<sigma(I)> = 2. * @return FloatColumn */ public FloatColumn getPdbxResNetIOverAvSigmaI2() { return delegate.getColumn("pdbx_res_netI_over_av_sigmaI_2", DelegatingFloatColumn::new); } /** * Resolution (angstroms) for reflections with <I/sigma(I)> = 2. * @return FloatColumn */ public FloatColumn getPdbxResNetIOverSigmaI2() { return delegate.getColumn("pdbx_res_netI_over_sigmaI_2", DelegatingFloatColumn::new); } /** * Overall Chi-squared statistic. * @return FloatColumn */ public FloatColumn getPdbxChiSquared() { return delegate.getColumn("pdbx_chi_squared", DelegatingFloatColumn::new); } /** * Number of reflections rejected in scaling operations. * @return IntColumn */ public IntColumn getPdbxScalingRejects() { return delegate.getColumn("pdbx_scaling_rejects", DelegatingIntColumn::new); } /** * The highest optical resolution for this reflection data set * as determined by computational method _reflns.pdbx_d_res_opt_method. * @return FloatColumn */ public FloatColumn getPdbxDResHighOpt() { return delegate.getColumn("pdbx_d_res_high_opt", DelegatingFloatColumn::new); } /** * The lowest optical resolution for this reflection data set * as determined by computational method _reflns.pdbx_d_res_opt_method. * @return FloatColumn */ public FloatColumn getPdbxDResLowOpt() { return delegate.getColumn("pdbx_d_res_low_opt", DelegatingFloatColumn::new); } /** * The computational method used to determine the optical * resolution limits _reflns.pdbx_d_res_high_opt and * _reflns.pdbx_d_res_low_opt. * @return StrColumn */ public StrColumn getPdbxDResOptMethod() { return delegate.getColumn("pdbx_d_res_opt_method", DelegatingStrColumn::new); } /** * The value of _reflns.phase_calculation_details describes a * special details about calculation of phases in _refln.phase_calc. * @return StrColumn */ public StrColumn getPhaseCalculationDetails() { return delegate.getColumn("phase_calculation_details", DelegatingStrColumn::new); } /** * The redundancy-independent merging R factor value Rrim, * also denoted Rmeas, for merging all intensities in this * data set. * * sum~i~ [N~i~/(N~i~ - 1)]1/2^ sum~j~ | I~j~ - <I~i~> | * Rrim = ---------------------------------------------------- * sum~i~ ( sum~j~ I~j~ ) * * I~j~ = the intensity of the jth observation of reflection i * <I~i~> = the mean of the intensities of all observations of * reflection i * N~i~ = the redundancy (the number of times reflection i * has been measured). * * sum~i~ is taken over all reflections * sum~j~ is taken over all observations of each reflection. * * Ref: Diederichs, K. & Karplus, P. A. (1997). Nature Struct. * Biol. 4, 269-275. * Weiss, M. S. & Hilgenfeld, R. (1997). J. Appl. Cryst. * 30, 203-205. * Weiss, M. S. (2001). J. Appl. Cryst. 34, 130-135. * @return FloatColumn */ public FloatColumn getPdbxRrimIAll() { return delegate.getColumn("pdbx_Rrim_I_all", DelegatingFloatColumn::new); } /** * The precision-indicating merging R factor value Rpim, * for merging all intensities in this data set. * * sum~i~ [1/(N~i~ - 1)]1/2^ sum~j~ | I~j~ - <I~i~> | * Rpim = -------------------------------------------------- * sum~i~ ( sum~j~ I~j~ ) * * I~j~ = the intensity of the jth observation of reflection i * <I~i~> = the mean of the intensities of all observations * of reflection i * N~i~ = the redundancy (the number of times reflection i * has been measured). * * sum~i~ is taken over all reflections * sum~j~ is taken over all observations of each reflection. * * Ref: Diederichs, K. & Karplus, P. A. (1997). Nature Struct. * Biol. 4, 269-275. * Weiss, M. S. & Hilgenfeld, R. (1997). J. Appl. Cryst. * 30, 203-205. * Weiss, M. S. (2001). J. Appl. Cryst. 34, 130-135. * @return FloatColumn */ public FloatColumn getPdbxRpimIAll() { return delegate.getColumn("pdbx_Rpim_I_all", DelegatingFloatColumn::new); } /** * The optical resolution of the data set, d(opt), is the * expected minimum distance between two resolved peaks in * an electron-density map. * * d(opt) = {2[sigma(Patt)2^ + sigma(sph)2^]}1/2^ * * sigma(Patt) = standard deviation of the Gaussian function * fitted to the Patterson origin peak * sigma(sph) = standard deviation of the Gaussian function * fitted to the origin peak of the spherical * interference function, representing the Fourier * transform of a sphere with radius 1/dmin * dmin = nominal resolution (_reflns.d_resolution_high) * * Ref: Vaguine, A. A., Richelle, J. & Wodak, S. J. (1999). * Acta Cryst. D55, 191-205. * (see also http://www.ysbl.york.ac.uk/~alexei/sfcheck.html) * Weiss, M. S. (2001). J. Appl. Cryst. 34, 130-135. * @return FloatColumn */ public FloatColumn getPdbxDOpt() { return delegate.getColumn("pdbx_d_opt", DelegatingFloatColumn::new); } /** * Total number of measured reflections. * @return IntColumn */ public IntColumn getPdbxNumberMeasuredAll() { return delegate.getColumn("pdbx_number_measured_all", DelegatingIntColumn::new); } /** * An identifier for the diffraction data set for this set of summary statistics. * * Multiple diffraction data sets entered as a comma separated list. * @return StrColumn */ public StrColumn getPdbxDiffrnId() { return delegate.getColumn("pdbx_diffrn_id", DelegatingStrColumn::new); } /** * An ordinal identifier for this set of reflection statistics. * @return IntColumn */ public IntColumn getPdbxOrdinal() { return delegate.getColumn("pdbx_ordinal", DelegatingIntColumn::new); } /** * The Pearson's correlation coefficient expressed as a decimal value * between the average intensities from randomly selected * half-datasets. * * Ref: Karplus & Diederichs (2012), Science 336, 1030-33 * @return FloatColumn */ public FloatColumn getPdbxCCHalf() { return delegate.getColumn("pdbx_CC_half", DelegatingFloatColumn::new); } /** * Estimates the value of CC_true, the true correlation coefficient between * the average intensities from randomly selected half-datasets. * * CC_star = sqrt(2*CC_half/(1+CC_half)), where both CC_star and CC_half (CC1/2) * * Ref: Karplus & Diederichs (2012), Science 336, 1030-33 * @return FloatColumn */ public FloatColumn getPdbxCCStar() { return delegate.getColumn("pdbx_CC_star", DelegatingFloatColumn::new); } /** * R split measures the agreement between the sets of intensities created by merging * odd- and even-numbered images from the overall data. * * Ref: T. A. White, R. A. Kirian, A. V. Martin, A. Aquila, K. Nass, A. Barty * and H. N. Chapman (2012), J. Appl. Cryst. 45, 335-341 * @return FloatColumn */ public FloatColumn getPdbxRSplit() { return delegate.getColumn("pdbx_R_split", DelegatingFloatColumn::new); } /** * The redundancy in set of observed reflections. * @return FloatColumn */ public FloatColumn getPdbxRedundancyReflnsObs() { return delegate.getColumn("pdbx_redundancy_reflns_obs", DelegatingFloatColumn::new); } /** * This item is the same as _reflns.number_obs, but applies to * observed Friedel pairs only. * @return IntColumn */ public IntColumn getPdbxNumberAnomalous() { return delegate.getColumn("pdbx_number_anomalous", DelegatingIntColumn::new); } /** * This item is the same as _reflns.pdbx_Rrim_I_all, * but applies to the observed Friedel pairs only. * @return FloatColumn */ public FloatColumn getPdbxRrimIAllAnomalous() { return delegate.getColumn("pdbx_Rrim_I_all_anomalous", DelegatingFloatColumn::new); } /** * This item is the same as _reflns.pdbx_Rpim_I_all, but applies only * to observed Friedel pairs. * @return FloatColumn */ public FloatColumn getPdbxRpimIAllAnomalous() { return delegate.getColumn("pdbx_Rpim_I_all_anomalous", DelegatingFloatColumn::new); } /** * This item is the same as _reflns.pdbx_Rmerge_I, but applies only * to observed Friedel pairs. * @return FloatColumn */ public FloatColumn getPdbxRmergeIAnomalous() { return delegate.getColumn("pdbx_Rmerge_I_anomalous", DelegatingFloatColumn::new); } /** * The R value for merging intensities satisfying the observed * criteria in this data set. * @return FloatColumn */ public FloatColumn getPdbxRmergeIObs() { return delegate.getColumn("pdbx_Rmerge_I_obs", DelegatingFloatColumn::new); } /** * The R value for merging all intensities in this data set. * @return FloatColumn */ public FloatColumn getPdbxRmergeIAll() { return delegate.getColumn("pdbx_Rmerge_I_all", DelegatingFloatColumn::new); } /** * The R sym value as a decimal number. * @return FloatColumn */ public FloatColumn getPdbxRsymValue() { return delegate.getColumn("pdbx_Rsym_value", DelegatingFloatColumn::new); } /** * Principal axis 1 (X component) of ellipsoid fitted to the * diffraction cut-off surface. The applicable orthogonalization * convention is that specified by * _reflns.pdbx_orthogonalization_convention. * @return FloatColumn */ public FloatColumn getPdbxAnisoDiffractionLimitAxis1Ortho1() { return delegate.getColumn("pdbx_aniso_diffraction_limit_axis_1_ortho[1]", DelegatingFloatColumn::new); } /** * Principal axis 1 (Y component) of ellipsoid fitted to the * diffraction cut-off surface. The applicable orthogonalization * convention is that specified by * _reflns.pdbx_orthogonalization_convention. * @return FloatColumn */ public FloatColumn getPdbxAnisoDiffractionLimitAxis1Ortho2() { return delegate.getColumn("pdbx_aniso_diffraction_limit_axis_1_ortho[2]", DelegatingFloatColumn::new); } /** * Principal axis 1 (Z component) of ellipsoid fitted to the * diffraction cut-off surface. The applicable orthogonalization * convention is that specified by * _reflns.pdbx_orthogonalization_convention. * @return FloatColumn */ public FloatColumn getPdbxAnisoDiffractionLimitAxis1Ortho3() { return delegate.getColumn("pdbx_aniso_diffraction_limit_axis_1_ortho[3]", DelegatingFloatColumn::new); } /** * Principal axis 2 (X component) of ellipsoid fitted to the * diffraction cut-off surface. The applicable orthogonalization * convention is that specified by * _reflns.pdbx_orthogonalization_convention. * @return FloatColumn */ public FloatColumn getPdbxAnisoDiffractionLimitAxis2Ortho1() { return delegate.getColumn("pdbx_aniso_diffraction_limit_axis_2_ortho[1]", DelegatingFloatColumn::new); } /** * Principal axis 2 (Y component) of ellipsoid fitted to the * diffraction cut-off surface. The applicable orthogonalization * convention is that specified by * _reflns.pdbx_orthogonalization_convention. * @return FloatColumn */ public FloatColumn getPdbxAnisoDiffractionLimitAxis2Ortho2() { return delegate.getColumn("pdbx_aniso_diffraction_limit_axis_2_ortho[2]", DelegatingFloatColumn::new); } /** * Principal axis 2 (Z component) of ellipsoid fitted to the * diffraction cut-off surface. The applicable orthogonalization * convention is that specified by * _reflns.pdbx_orthogonalization_convention. * @return FloatColumn */ public FloatColumn getPdbxAnisoDiffractionLimitAxis2Ortho3() { return delegate.getColumn("pdbx_aniso_diffraction_limit_axis_2_ortho[3]", DelegatingFloatColumn::new); } /** * Principal axis 3 (X component) of ellipsoid fitted to the * diffraction cut-off surface. The applicable orthogonalization * convention is that specified by * _reflns.pdbx_orthogonalization_convention. * @return FloatColumn */ public FloatColumn getPdbxAnisoDiffractionLimitAxis3Ortho1() { return delegate.getColumn("pdbx_aniso_diffraction_limit_axis_3_ortho[1]", DelegatingFloatColumn::new); } /** * Principal axis 3 (Y component) of ellipsoid fitted to the * diffraction cut-off surface. The applicable orthogonalization * convention is that specified by * _reflns.pdbx_orthogonalization_convention. * @return FloatColumn */ public FloatColumn getPdbxAnisoDiffractionLimitAxis3Ortho2() { return delegate.getColumn("pdbx_aniso_diffraction_limit_axis_3_ortho[2]", DelegatingFloatColumn::new); } /** * Principal axis 3 (Z component) of ellipsoid fitted to the * diffraction cut-off surface. The applicable orthogonalization * convention is that specified by * _reflns.pdbx_orthogonalization_convention. * @return FloatColumn */ public FloatColumn getPdbxAnisoDiffractionLimitAxis3Ortho3() { return delegate.getColumn("pdbx_aniso_diffraction_limit_axis_3_ortho[3]", DelegatingFloatColumn::new); } /** * Anisotropic diffraction limit along principal axis 1 (of * ellipsoid fitted to the diffraction cut-off surface). * @return FloatColumn */ public FloatColumn getPdbxAnisoDiffractionLimit1() { return delegate.getColumn("pdbx_aniso_diffraction_limit_1", DelegatingFloatColumn::new); } /** * Anisotropic diffraction limit along principal axis 2 (of * ellipsoid fitted to the diffraction cut-off surface) * @return FloatColumn */ public FloatColumn getPdbxAnisoDiffractionLimit2() { return delegate.getColumn("pdbx_aniso_diffraction_limit_2", DelegatingFloatColumn::new); } /** * Anisotropic diffraction limit along principal axis 3 (of * ellipsoid fitted to the diffraction cut-off surface) * @return FloatColumn */ public FloatColumn getPdbxAnisoDiffractionLimit3() { return delegate.getColumn("pdbx_aniso_diffraction_limit_3", DelegatingFloatColumn::new); } /** * X component of the first eigenvector of the diffraction * anisotropy tensor. The applicable orthogonalization * convention is that specified by * _reflns.pdbx_orthogonalization_convention. * @return FloatColumn */ public FloatColumn getPdbxAnisoBTensorEigenvector1Ortho1() { return delegate.getColumn("pdbx_aniso_B_tensor_eigenvector_1_ortho[1]", DelegatingFloatColumn::new); } /** * Y component of the first eigenvector of the diffraction * anisotropy tensor. The applicable orthogonalization * convention is that specified by * _reflns.pdbx_orthogonalization_convention. * @return FloatColumn */ public FloatColumn getPdbxAnisoBTensorEigenvector1Ortho2() { return delegate.getColumn("pdbx_aniso_B_tensor_eigenvector_1_ortho[2]", DelegatingFloatColumn::new); } /** * Z component of the first eigenvector of the diffraction * anisotropy tensor. The applicable orthogonalization * convention is that specified by * _reflns.pdbx_orthogonalization_convention. * @return FloatColumn */ public FloatColumn getPdbxAnisoBTensorEigenvector1Ortho3() { return delegate.getColumn("pdbx_aniso_B_tensor_eigenvector_1_ortho[3]", DelegatingFloatColumn::new); } /** * X component of the second eigenvector of the diffraction * anisotropy tensor. The applicable orthogonalization * convention is that specified by * _reflns.pdbx_orthogonalization_convention. * @return FloatColumn */ public FloatColumn getPdbxAnisoBTensorEigenvector2Ortho1() { return delegate.getColumn("pdbx_aniso_B_tensor_eigenvector_2_ortho[1]", DelegatingFloatColumn::new); } /** * Y component of the second eigenvector of the diffraction * anisotropy tensor. The applicable orthogonalization * convention is that specified by * _reflns.pdbx_orthogonalization_convention. * @return FloatColumn */ public FloatColumn getPdbxAnisoBTensorEigenvector2Ortho2() { return delegate.getColumn("pdbx_aniso_B_tensor_eigenvector_2_ortho[2]", DelegatingFloatColumn::new); } /** * Z component of the second eigenvector of the diffraction * anisotropy tensor. The applicable orthogonalization * convention is that specified by * _reflns.pdbx_orthogonalization_convention. * @return FloatColumn */ public FloatColumn getPdbxAnisoBTensorEigenvector2Ortho3() { return delegate.getColumn("pdbx_aniso_B_tensor_eigenvector_2_ortho[3]", DelegatingFloatColumn::new); } /** * X component of the third eigenvector of the diffraction * anisotropy tensor. The applicable orthogonalization * convention is that specified by * _reflns.pdbx_orthogonalization_convention. * @return FloatColumn */ public FloatColumn getPdbxAnisoBTensorEigenvector3Ortho1() { return delegate.getColumn("pdbx_aniso_B_tensor_eigenvector_3_ortho[1]", DelegatingFloatColumn::new); } /** * Y component of the third eigenvector of the diffraction * anisotropy tensor. The applicable orthogonalization * convention is that specified by * _reflns.pdbx_orthogonalization_convention. * @return FloatColumn */ public FloatColumn getPdbxAnisoBTensorEigenvector3Ortho2() { return delegate.getColumn("pdbx_aniso_B_tensor_eigenvector_3_ortho[2]", DelegatingFloatColumn::new); } /** * Z component of the third eigenvector of the diffraction * anisotropy tensor. The applicable orthogonalization * convention is that specified by * _reflns.pdbx_orthogonalization_convention. * @return FloatColumn */ public FloatColumn getPdbxAnisoBTensorEigenvector3Ortho3() { return delegate.getColumn("pdbx_aniso_B_tensor_eigenvector_3_ortho[3]", DelegatingFloatColumn::new); } /** * Eigen-B-factor along the first eigenvector of the * diffraction anisotropy tensor * @return FloatColumn */ public FloatColumn getPdbxAnisoBTensorEigenvalue1() { return delegate.getColumn("pdbx_aniso_B_tensor_eigenvalue_1", DelegatingFloatColumn::new); } /** * Eigen-B-factor along the second eigenvector of the * diffraction anisotropy tensor * @return FloatColumn */ public FloatColumn getPdbxAnisoBTensorEigenvalue2() { return delegate.getColumn("pdbx_aniso_B_tensor_eigenvalue_2", DelegatingFloatColumn::new); } /** * Eigen-B-factor along the third eigenvector of the * diffraction anisotropy tensor * @return FloatColumn */ public FloatColumn getPdbxAnisoBTensorEigenvalue3() { return delegate.getColumn("pdbx_aniso_B_tensor_eigenvalue_3", DelegatingFloatColumn::new); } /** * Description of orthogonalization convention used. The * notation can make use of unit cell axes "a", "b" and "c" * and the reciprocal unit cell axes "astar", "bstar" and * "cstar". Upper case letters "X", "Y" and "Z" denote the * orthogonal axes, while lower case "x" stands for "cross * product". * @return StrColumn */ public StrColumn getPdbxOrthogonalizationConvention() { return delegate.getColumn("pdbx_orthogonalization_convention", DelegatingStrColumn::new); } /** * Completeness (as a percentage) of symmetry-unique data * within the intersection of (1) a sphere (defined by the * diffraction limits, _reflns.d_resolution_high and * _reflns.d_resolution_low) and (2) the ellipsoid * (described by __reflns.pdbx_aniso_diffraction_limit_* * items), relative to all possible symmetry-unique * reflections within that intersection. * @return FloatColumn */ public FloatColumn getPdbxPercentPossibleEllipsoidal() { return delegate.getColumn("pdbx_percent_possible_ellipsoidal", DelegatingFloatColumn::new); } /** * Completeness (as a percentage) of symmetry-unique data * within the sphere defined by the diffraction limits * (_reflns.d_resolution_high and * _reflns.d_resolution_low) relative to all possible * symmetry-unique reflections within that sphere. * * In the absence of an anisotropy description this is * identical to _reflns.percent_possible_obs. * @return FloatColumn */ public FloatColumn getPdbxPercentPossibleSpherical() { return delegate.getColumn("pdbx_percent_possible_spherical", DelegatingFloatColumn::new); } /** * Completeness (as a percentage) of symmetry-unique * anomalous difference data within the intersection of * (1) a sphere (defined by the diffraction limits, * _reflns.d_resolution_high and _reflns.d_resolution_low) * and (2) the ellipsoid (described by * __reflns.pdbx_aniso_diffraction_limit_* items), * relative to all possible symmetry-unique anomalous * difference data within that intersection. * @return FloatColumn */ public FloatColumn getPdbxPercentPossibleEllipsoidalAnomalous() { return delegate.getColumn("pdbx_percent_possible_ellipsoidal_anomalous", DelegatingFloatColumn::new); } /** * Completeness (as a percentage) of symmetry-unique * anomalous difference data within the sphere defined by * the diffraction limits (_reflns.d_resolution_high and * _reflns.d_resolution_low) relative to all possible * symmetry-unique anomalous difference data within that * sphere. * * In the absence of an anisotropy description this is * identical to _reflns.pdbx_percent_possible_anomalous. * @return FloatColumn */ public FloatColumn getPdbxPercentPossibleSphericalAnomalous() { return delegate.getColumn("pdbx_percent_possible_spherical_anomalous", DelegatingFloatColumn::new); } /** * The overall redundancy of anomalous difference data * within the sphere defined by the diffraction limits * (_reflns.d_resolution_high and * _reflns.d_resolution_low), i.e. data for which * intensities for both instances of a Friedel pair are * available for an acentric reflection. * @return FloatColumn */ public FloatColumn getPdbxRedundancyAnomalous() { return delegate.getColumn("pdbx_redundancy_anomalous", DelegatingFloatColumn::new); } /** * The overall correlation coefficient between two randomly * chosen half-sets of anomalous intensity differences, * I(+)-I(-) for anomalous data within the sphere defined * by the diffraction limits (_reflns.d_resolution_high and * _reflns.d_resolution_low), i.e. data for which * intensities for both instances of a Friedel pair are * available for an acentric reflection. * @return FloatColumn */ public FloatColumn getPdbxCCHalfAnomalous() { return delegate.getColumn("pdbx_CC_half_anomalous", DelegatingFloatColumn::new); } /** * The overall mean ratio of absolute anomalous intensity * differences to their standard deviation within the * sphere defined by the diffraction limits * (_reflns.d_resolution_high and * _reflns.d_resolution_low) and using data for which * intensities for both instances of a Friedel pair are * available for an acentric reflection. * * |Dano| * ------------- * sigma(Dano) * * with * * Dano = I(+) - I(-) * sigma(Dano) = sqrt( sigma(I(+))^2 + sigma(I(-))^2 ) * @return FloatColumn */ public FloatColumn getPdbxAbsDiffOverSigmaAnomalous() { return delegate.getColumn("pdbx_absDiff_over_sigma_anomalous", DelegatingFloatColumn::new); } /** * Completeness (as a percentage) of symmetry-unique * anomalous difference data within the sphere defined by * the diffraction limits (_reflns.d_resolution_high and * _reflns.d_resolution_low) relative to all possible * symmetry-unique anomalous difference data within that * sphere. * @return FloatColumn */ public FloatColumn getPdbxPercentPossibleAnomalous() { return delegate.getColumn("pdbx_percent_possible_anomalous", DelegatingFloatColumn::new); } /** * The threshold value for _refln.pdbx_signal as used to * define the status of an individual reflection according * to the description in _refln.pdbx_signal_status. * @return FloatColumn */ public FloatColumn getPdbxObservedSignalThreshold() { return delegate.getColumn("pdbx_observed_signal_threshold", DelegatingFloatColumn::new); } /** * Type of signal used for * _reflns.pdbx_observed_signal_threshold and _refln.pdbx_signal * * In the enumeration details: * * Imean is the inverse-variance weighted mean intensity of all * measurements for a given symmetry-unique reflection * * Ihalf is the inverse-variance weighted mean intensity of a * random half-selection of all measurements for a * given symmetry-unique reflection * @return StrColumn */ public StrColumn getPdbxSignalType() { return delegate.getColumn("pdbx_signal_type", DelegatingStrColumn::new); } /** * Further details about the calculation of the values * assigned to _refln.pdbx_signal * @return StrColumn */ public StrColumn getPdbxSignalDetails() { return delegate.getColumn("pdbx_signal_details", DelegatingStrColumn::new); } /** * The software used to calculate the values of _refln.pdbx_signal * @return StrColumn */ public StrColumn getPdbxSignalSoftwareId() { return delegate.getColumn("pdbx_signal_software_id", DelegatingStrColumn::new); } /** * Method for selecting half datasets used in computing Rsplit, * CC1/2 and CCstar. * * The following enumerated values are used: * * by_observation: unmerged reflection intensities are randomly * divided into two half-sets of nearly equal size. As recommended * in Karplus PA, Diederichs K. Linking crystallographic model and * data quality. Science. 2012;336(6084):1030-1033. * * by_lattice: often used in serial crystallography, crystals are * pre-sorted into two half datasets of nearly equal size (such as * by odd vs. even crystal number). * @return StrColumn */ public StrColumn getPdbxCCSplitMethod() { return delegate.getColumn("pdbx_CC_split_method", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/ReflnsClass.java000066400000000000000000000203501476632315300307010ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the REFLNS_CLASS category record details * of the reflections used to determine the structural * parameters for each reflection class. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class ReflnsClass extends DelegatingCategory { public ReflnsClass(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "code": return getCode(); case "description": return getDescription(); case "d_res_high": return getDResHigh(); case "d_res_low": return getDResLow(); case "number_gt": return getNumberGt(); case "number_total": return getNumberTotal(); case "R_factor_all": return getRFactorAll(); case "R_factor_gt": return getRFactorGt(); case "R_Fsqd_factor": return getRFsqdFactor(); case "R_I_factor": return getRIFactor(); case "wR_factor_all": return getWRFactorAll(); default: return new DelegatingColumn(column); } } /** * The code identifying a certain reflection class. * @return StrColumn */ public StrColumn getCode() { return delegate.getColumn("code", DelegatingStrColumn::new); } /** * Description of each reflection class. * @return StrColumn */ public StrColumn getDescription() { return delegate.getColumn("description", DelegatingStrColumn::new); } /** * For each reflection class, the smallest value in angstroms * for the interplanar spacings for the reflections used in the * refinement. This is called the highest resolution. * @return FloatColumn */ public FloatColumn getDResHigh() { return delegate.getColumn("d_res_high", DelegatingFloatColumn::new); } /** * For each reflection class, the largest value in angstroms * for the interplanar spacings for the reflections used in the * refinement. This is called the lowest resolution. * @return FloatColumn */ public FloatColumn getDResLow() { return delegate.getColumn("d_res_low", DelegatingFloatColumn::new); } /** * For each reflection class, the number of significantly intense * reflections (see _reflns.threshold_expression) in the REFLN * list (not the DIFFRN_REFLN list). This may include Friedel- * equivalent reflections (i.e. those which are symmetry-equivalent * under the Laue symmetry but inequivalent under the crystal * class) according to the nature of the structure and the * procedures used. Any special characteristics of the reflections * included in the REFLN list should be described using the item * _reflns.details. * @return IntColumn */ public IntColumn getNumberGt() { return delegate.getColumn("number_gt", DelegatingIntColumn::new); } /** * For each reflection class, the total number of reflections * in the REFLN list (not the DIFFRN_REFLN list). This may * include Friedel-equivalent reflections (i.e. those which are * symmetry-equivalent under the Laue symmetry but inequivalent * under the crystal class) according to the nature of the * structure and the procedures used. Any special characteristics * of the reflections included in the REFLN list should be * described using the item _reflns.details. * @return IntColumn */ public IntColumn getNumberTotal() { return delegate.getColumn("number_total", DelegatingIntColumn::new); } /** * For each reflection class, the residual factor for all * reflections included in the refinement. * The reflections also satisfy the resolution limits established by * _reflns_class.d_res_high and _reflns_class.d_res_low. * This is the conventional R factor. See also the * definition of _reflns_class.wR_factor_all. * * sum | F(obs) - F(calc) | * R = ------------------------ * sum | F(obs) | * * F(obs) = the observed structure-factor amplitudes * F(calc) = the calculated structure-factor amplitudes * * and the sum is taken over the reflections of this class. * @return FloatColumn */ public FloatColumn getRFactorAll() { return delegate.getColumn("R_factor_all", DelegatingFloatColumn::new); } /** * For each reflection class, the residual factor for significantly * intense reflections (see _reflns.threshold_expression) included * in the refinement. * The reflections also satisfy the resolution limits established by * _reflns_class.d_res_high and _reflns_class.d_res_low. * This is the conventional R factor. See also the * definition of _reflns_class.wR_factor_all. * * sum | F(obs) - F(calc) | * R = ------------------------ * sum | F(obs) | * * F(obs) = the observed structure-factor amplitudes * F(calc) = the calculated structure-factor amplitudes * * and the sum is taken over the reflections of this class. * @return FloatColumn */ public FloatColumn getRFactorGt() { return delegate.getColumn("R_factor_gt", DelegatingFloatColumn::new); } /** * For each reflection class, the residual factor R(F^2^) calculated * on the squared amplitudes of the observed and calculated * structure factors for the reflections judged significantly * intense (i.e. satisfying the threshold specified by * _reflns.threshold_expression) and included in the refinement. * * The reflections also satisfy the resolution limits established * by _reflns_class.d_res_high and _reflns_class.d_res_low. * * sum | F(obs)^2^ - F(calc)^2^ | * R(Fsqd) = ------------------------------- * sum F(obs)^2^ * * F(obs)^2^ = squares of the observed structure-factor amplitudes * F(calc)^2^ = squares of the calculated structure-factor * amplitudes * * and the sum is taken over the reflections of this class. * @return FloatColumn */ public FloatColumn getRFsqdFactor() { return delegate.getColumn("R_Fsqd_factor", DelegatingFloatColumn::new); } /** * For each reflection class, the residual factor R(I) for the * reflections judged significantly intense (i.e. satisfying the * threshold specified by _reflns.threshold_expression) and * included in the refinement. * * This is most often calculated in Rietveld refinements * against powder data, where it is referred to as R~B~ or R~Bragg~. * * sum | I(obs) - I(calc) | * R(I) = ------------------------ * sum | I(obs) | * * I(obs) = the net observed intensities * I(calc) = the net calculated intensities * * and the sum is taken over the reflections of this class. * @return FloatColumn */ public FloatColumn getRIFactor() { return delegate.getColumn("R_I_factor", DelegatingFloatColumn::new); } /** * For each reflection class, the weighted residual factors for all * reflections included in the refinement. The reflections also * satisfy the resolution limits established by * _reflns_class.d_res_high and _reflns_class.d_res_low. * See also _reflns_class.R_factor_ definitions. * * ( sum w [ Y(obs) - Y(calc) ]^2^ )^1/2^ * wR = ( ------------------------------ ) * ( sum w Y(obs)^2^ ) * * Y(obs) = the observed amplitude specified by * _refine.ls_structure_factor_coef * Y(calc) = the calculated amplitude specified by * _refine.ls_structure_factor_coef * w = the least-squares weight * * and the sum is taken over the reflections of this class. * @return FloatColumn */ public FloatColumn getWRFactorAll() { return delegate.getColumn("wR_factor_all", DelegatingFloatColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/ReflnsScale.java000066400000000000000000000041131476632315300306620ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the REFLNS_SCALE category record details about * the structure-factor scales. They are referenced from within * the REFLN list through _refln.scale_group_code. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class ReflnsScale extends DelegatingCategory { public ReflnsScale(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "group_code": return getGroupCode(); case "meas_F": return getMeasF(); case "meas_F_squared": return getMeasFSquared(); case "meas_intensity": return getMeasIntensity(); default: return new DelegatingColumn(column); } } /** * The code identifying a scale _reflns_scale.meas_F, * _reflns_scale.meas_F_squared or _reflns_scale.meas_intensity. * These are linked to the REFLN list by the * _refln.scale_group_code. These codes * need not correspond to those in the DIFFRN_SCALE list. * @return StrColumn */ public StrColumn getGroupCode() { return delegate.getColumn("group_code", DelegatingStrColumn::new); } /** * A scale associated with _reflns_scale.group_code. * @return FloatColumn */ public FloatColumn getMeasF() { return delegate.getColumn("meas_F", DelegatingFloatColumn::new); } /** * A scale associated with _reflns_scale.group_code. * @return FloatColumn */ public FloatColumn getMeasFSquared() { return delegate.getColumn("meas_F_squared", DelegatingFloatColumn::new); } /** * A scale associated with _reflns_scale.group_code. * @return FloatColumn */ public FloatColumn getMeasIntensity() { return delegate.getColumn("meas_intensity", DelegatingFloatColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/ReflnsShell.java000066400000000000000000000662161476632315300307160ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the REFLNS_SHELL category record details about * the reflection data used to determine the ATOM_SITE data items * broken down into shells of resolution. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class ReflnsShell extends DelegatingCategory { public ReflnsShell(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "d_res_high": return getDResHigh(); case "d_res_low": return getDResLow(); case "meanI_over_sigI_all": return getMeanIOverSigIAll(); case "meanI_over_sigI_obs": return getMeanIOverSigIObs(); case "number_measured_all": return getNumberMeasuredAll(); case "number_measured_obs": return getNumberMeasuredObs(); case "number_possible": return getNumberPossible(); case "number_unique_all": return getNumberUniqueAll(); case "number_unique_obs": return getNumberUniqueObs(); case "percent_possible_obs": return getPercentPossibleObs(); case "Rmerge_F_all": return getRmergeFAll(); case "Rmerge_F_obs": return getRmergeFObs(); case "meanI_over_sigI_gt": return getMeanIOverSigIGt(); case "meanI_over_uI_all": return getMeanIOverUIAll(); case "meanI_over_uI_gt": return getMeanIOverUIGt(); case "number_measured_gt": return getNumberMeasuredGt(); case "number_unique_gt": return getNumberUniqueGt(); case "percent_possible_gt": return getPercentPossibleGt(); case "Rmerge_F_gt": return getRmergeFGt(); case "Rmerge_I_gt": return getRmergeIGt(); case "pdbx_redundancy": return getPdbxRedundancy(); case "pdbx_chi_squared": return getPdbxChiSquared(); case "pdbx_netI_over_sigmaI_all": return getPdbxNetIOverSigmaIAll(); case "pdbx_netI_over_sigmaI_obs": return getPdbxNetIOverSigmaIObs(); case "pdbx_Rrim_I_all": return getPdbxRrimIAll(); case "pdbx_Rpim_I_all": return getPdbxRpimIAll(); case "pdbx_rejects": return getPdbxRejects(); case "pdbx_ordinal": return getPdbxOrdinal(); case "pdbx_diffrn_id": return getPdbxDiffrnId(); case "pdbx_CC_half": return getPdbxCCHalf(); case "pdbx_CC_star": return getPdbxCCStar(); case "pdbx_R_split": return getPdbxRSplit(); case "pdbx_redundancy_reflns_obs": return getPdbxRedundancyReflnsObs(); case "pdbx_number_anomalous": return getPdbxNumberAnomalous(); case "pdbx_Rrim_I_all_anomalous": return getPdbxRrimIAllAnomalous(); case "pdbx_Rpim_I_all_anomalous": return getPdbxRpimIAllAnomalous(); case "pdbx_Rmerge_I_all_anomalous": return getPdbxRmergeIAllAnomalous(); case "percent_possible_all": return getPercentPossibleAll(); case "Rmerge_I_all": return getRmergeIAll(); case "Rmerge_I_obs": return getRmergeIObs(); case "pdbx_Rsym_value": return getPdbxRsymValue(); case "pdbx_percent_possible_ellipsoidal": return getPdbxPercentPossibleEllipsoidal(); case "pdbx_percent_possible_spherical": return getPdbxPercentPossibleSpherical(); case "pdbx_percent_possible_ellipsoidal_anomalous": return getPdbxPercentPossibleEllipsoidalAnomalous(); case "pdbx_percent_possible_spherical_anomalous": return getPdbxPercentPossibleSphericalAnomalous(); case "pdbx_redundancy_anomalous": return getPdbxRedundancyAnomalous(); case "pdbx_CC_half_anomalous": return getPdbxCCHalfAnomalous(); case "pdbx_absDiff_over_sigma_anomalous": return getPdbxAbsDiffOverSigmaAnomalous(); case "pdbx_percent_possible_anomalous": return getPdbxPercentPossibleAnomalous(); default: return new DelegatingColumn(column); } } /** * The smallest value in angstroms for the interplanar spacings * for the reflections in this shell. This is called the highest * resolution. * @return FloatColumn */ public FloatColumn getDResHigh() { return delegate.getColumn("d_res_high", DelegatingFloatColumn::new); } /** * The highest value in angstroms for the interplanar spacings * for the reflections in this shell. This is called the lowest * resolution. * @return FloatColumn */ public FloatColumn getDResLow() { return delegate.getColumn("d_res_low", DelegatingFloatColumn::new); } /** * The ratio of the mean of the intensities of all reflections * in this shell to the mean of the standard uncertainties of the * intensities of all reflections in this shell. * @return FloatColumn */ public FloatColumn getMeanIOverSigIAll() { return delegate.getColumn("meanI_over_sigI_all", DelegatingFloatColumn::new); } /** * The ratio of the mean of the intensities of the reflections * classified as 'observed' (see _reflns.observed_criterion) in * this shell to the mean of the standard uncertainties of the * intensities of the 'observed' reflections in this * shell. * @return FloatColumn */ public FloatColumn getMeanIOverSigIObs() { return delegate.getColumn("meanI_over_sigI_obs", DelegatingFloatColumn::new); } /** * The total number of reflections measured for this * shell. * @return IntColumn */ public IntColumn getNumberMeasuredAll() { return delegate.getColumn("number_measured_all", DelegatingIntColumn::new); } /** * The number of reflections classified as 'observed' * (see _reflns.observed_criterion) for this * shell. * @return IntColumn */ public IntColumn getNumberMeasuredObs() { return delegate.getColumn("number_measured_obs", DelegatingIntColumn::new); } /** * The number of unique reflections it is possible to measure in * this shell. * @return IntColumn */ public IntColumn getNumberPossible() { return delegate.getColumn("number_possible", DelegatingIntColumn::new); } /** * The total number of measured reflections which are symmetry- * unique after merging for this shell. * @return IntColumn */ public IntColumn getNumberUniqueAll() { return delegate.getColumn("number_unique_all", DelegatingIntColumn::new); } /** * The total number of measured reflections classified as 'observed' * (see _reflns.observed_criterion) which are symmetry-unique * after merging for this shell. * @return IntColumn */ public IntColumn getNumberUniqueObs() { return delegate.getColumn("number_unique_obs", DelegatingIntColumn::new); } /** * The percentage of geometrically possible reflections represented * by reflections classified as 'observed' (see * _reflns.observed_criterion) for this shell. * @return FloatColumn */ public FloatColumn getPercentPossibleObs() { return delegate.getColumn("percent_possible_obs", DelegatingFloatColumn::new); } /** * Residual factor Rmerge for all reflections that satisfy the * resolution limits established by _reflns_shell.d_res_high and * _reflns_shell.d_res_low. * * sum~i~(sum~j~|F~j~ - <F>|) * Rmerge(F) = -------------------------- * sum~i~(sum~j~<F>) * * F~j~ = the amplitude of the jth observation of reflection i * <F> = the mean of the amplitudes of all observations of * reflection i * * sum~i~ is taken over all reflections * sum~j~ is taken over all observations of each reflection * @return FloatColumn */ public FloatColumn getRmergeFAll() { return delegate.getColumn("Rmerge_F_all", DelegatingFloatColumn::new); } /** * Residual factor Rmerge for reflections that satisfy the * resolution limits established by _reflns_shell.d_res_high and * _reflns_shell.d_res_low and the observation criterion * established by _reflns.observed_criterion. * * sum~i~(sum~j~|F~j~ - <F>|) * Rmerge(F) = -------------------------- * sum~i~(sum~j~<F>) * * F~j~ = the amplitude of the jth observation of reflection i * <F> = the mean of the amplitudes of all observations of * reflection i * * sum~i~ is taken over all reflections * sum~j~ is taken over all observations of each reflection * @return FloatColumn */ public FloatColumn getRmergeFObs() { return delegate.getColumn("Rmerge_F_obs", DelegatingFloatColumn::new); } /** * The ratio of the mean of the intensities of the significantly * intense reflections (see _reflns.threshold_expression) in * this shell to the mean of the standard uncertainties of the * intensities of the significantly intense reflections in this * shell. * @return FloatColumn */ public FloatColumn getMeanIOverSigIGt() { return delegate.getColumn("meanI_over_sigI_gt", DelegatingFloatColumn::new); } /** * The ratio of the mean of the intensities of all reflections * in this shell to the mean of the standard uncertainties of the * intensities of all reflections in this shell. * @return FloatColumn */ public FloatColumn getMeanIOverUIAll() { return delegate.getColumn("meanI_over_uI_all", DelegatingFloatColumn::new); } /** * The ratio of the mean of the intensities of the significantly * intense reflections (see _reflns.threshold_expression) in * this shell to the mean of the standard uncertainties of the * intensities of the significantly intense reflections in this * shell. * @return FloatColumn */ public FloatColumn getMeanIOverUIGt() { return delegate.getColumn("meanI_over_uI_gt", DelegatingFloatColumn::new); } /** * The number of significantly intense reflections * (see _reflns.threshold_expression) measured for this * shell. * @return IntColumn */ public IntColumn getNumberMeasuredGt() { return delegate.getColumn("number_measured_gt", DelegatingIntColumn::new); } /** * The total number of significantly intense reflections * (see _reflns.threshold_expression) resulting from merging * measured symmetry-equivalent reflections for this resolution * shell. * @return IntColumn */ public IntColumn getNumberUniqueGt() { return delegate.getColumn("number_unique_gt", DelegatingIntColumn::new); } /** * The percentage of geometrically possible reflections * represented by significantly intense reflections * (see _reflns.threshold_expression) measured for this * shell. * @return FloatColumn */ public FloatColumn getPercentPossibleGt() { return delegate.getColumn("percent_possible_gt", DelegatingFloatColumn::new); } /** * The value of Rmerge(F) for significantly intense reflections * (see _reflns.threshold_expression) in a given shell. * * sum~i~ ( sum~j~ | F~j~ - <F> | ) * Rmerge(F) = -------------------------------- * sum~i~ ( sum~j~ <F> ) * * F~j~ = the amplitude of the jth observation of reflection i * <F> = the mean of the amplitudes of all observations of * reflection i * * sum~i~ is taken over all reflections * sum~j~ is taken over all observations of each reflection. * @return FloatColumn */ public FloatColumn getRmergeFGt() { return delegate.getColumn("Rmerge_F_gt", DelegatingFloatColumn::new); } /** * The value of Rmerge(I) for significantly intense reflections * (see _reflns.threshold_expression) in a given shell. * * sum~i~ ( sum~j~ | I~j~ - <I> | ) * Rmerge(I) = -------------------------------- * sum~i~ ( sum~j~ <I> ) * * I~j~ = the intensity of the jth observation of reflection i * <I> = the mean of the intensities of all observations of * reflection i * * sum~i~ is taken over all reflections * sum~j~ is taken over all observations of each reflection. * @return FloatColumn */ public FloatColumn getRmergeIGt() { return delegate.getColumn("Rmerge_I_gt", DelegatingFloatColumn::new); } /** * Redundancy for the current shell. * @return FloatColumn */ public FloatColumn getPdbxRedundancy() { return delegate.getColumn("pdbx_redundancy", DelegatingFloatColumn::new); } /** * Chi-squared statistic for this resolution shell. * @return FloatColumn */ public FloatColumn getPdbxChiSquared() { return delegate.getColumn("pdbx_chi_squared", DelegatingFloatColumn::new); } /** * The mean of the ratio of the intensities to their * standard uncertainties of all reflections in the * resolution shell. * * _reflns_shell.pdbx_netI_over_sigmaI_all = <I/sigma(I)> * @return FloatColumn */ public FloatColumn getPdbxNetIOverSigmaIAll() { return delegate.getColumn("pdbx_netI_over_sigmaI_all", DelegatingFloatColumn::new); } /** * The mean of the ratio of the intensities to their * standard uncertainties of observed reflections * (see _reflns.observed_criterion) in the resolution shell. * * _reflns_shell.pdbx_netI_over_sigmaI_obs = <I/sigma(I)> * @return FloatColumn */ public FloatColumn getPdbxNetIOverSigmaIObs() { return delegate.getColumn("pdbx_netI_over_sigmaI_obs", DelegatingFloatColumn::new); } /** * The redundancy-independent merging R factor value Rrim, * also denoted Rmeas, for merging all intensities in a * given shell. * * sum~i~ [N~i~ /( N~i~ - 1)]1/2^ sum~j~ | I~j~ - <I~i~> | * Rrim = -------------------------------------------------------- * sum~i~ ( sum~j~ I~j~ ) * * I~j~ = the intensity of the jth observation of reflection i * <I~i~> = the mean of the intensities of all observations of * reflection i * N~i~ = the redundancy (the number of times reflection i * has been measured). * * sum~i~ is taken over all reflections * sum~j~ is taken over all observations of each reflection. * * Ref: Diederichs, K. & Karplus, P. A. (1997). Nature Struct. * Biol. 4, 269-275. * Weiss, M. S. & Hilgenfeld, R. (1997). J. Appl. Cryst. * 30, 203-205. * Weiss, M. S. (2001). J. Appl. Cryst. 34, 130-135. * @return FloatColumn */ public FloatColumn getPdbxRrimIAll() { return delegate.getColumn("pdbx_Rrim_I_all", DelegatingFloatColumn::new); } /** * The precision-indicating merging R factor value Rpim, * for merging all intensities in a given shell. * * sum~i~ [1/(N~i~ - 1)]1/2^ sum~j~ | I~j~ - <I~i~> | * Rpim = -------------------------------------------------- * sum~i~ ( sum~j~ I~j~ ) * * I~j~ = the intensity of the jth observation of reflection i * <I~i~> = the mean of the intensities of all observations of * reflection i * N~i~ = the redundancy (the number of times reflection i * has been measured). * * sum~i~ is taken over all reflections * sum~j~ is taken over all observations of each reflection. * * Ref: Diederichs, K. & Karplus, P. A. (1997). Nature Struct. * Biol. 4, 269-275. * Weiss, M. S. & Hilgenfeld, R. (1997). J. Appl. Cryst. * 30, 203-205. * Weiss, M. S. (2001). J. Appl. Cryst. 34, 130-135. * @return FloatColumn */ public FloatColumn getPdbxRpimIAll() { return delegate.getColumn("pdbx_Rpim_I_all", DelegatingFloatColumn::new); } /** * The number of rejected reflections in the resolution * shell. Reflections may be rejected from scaling * by setting the observation criterion, * _reflns.observed_criterion. * @return IntColumn */ public IntColumn getPdbxRejects() { return delegate.getColumn("pdbx_rejects", DelegatingIntColumn::new); } /** * An ordinal identifier for this resolution shell. * @return IntColumn */ public IntColumn getPdbxOrdinal() { return delegate.getColumn("pdbx_ordinal", DelegatingIntColumn::new); } /** * An identifier for the diffraction data set corresponding to this resolution shell. * * Multiple diffraction data sets specified as a comma separated list. * @return StrColumn */ public StrColumn getPdbxDiffrnId() { return delegate.getColumn("pdbx_diffrn_id", DelegatingStrColumn::new); } /** * The Pearson's correlation coefficient expressed as a decimal value * between the average intensities from randomly selected * half-datasets within the resolution shell. * * Ref: Karplus & Diederichs (2012), Science 336, 1030-33 * @return FloatColumn */ public FloatColumn getPdbxCCHalf() { return delegate.getColumn("pdbx_CC_half", DelegatingFloatColumn::new); } /** * Estimates the value of CC_true, the true correlation coefficient * between the average intensities from randomly selected half-datasets * within the resolution shell. * * CC_star = sqrt(2*CC_half/(1+CC_half)) * * Ref: Karplus & Diederichs (2012), Science 336, 1030-33 * @return FloatColumn */ public FloatColumn getPdbxCCStar() { return delegate.getColumn("pdbx_CC_star", DelegatingFloatColumn::new); } /** * R split measures the agreement between the sets of intensities created by merging * odd- and even-numbered images from the data within the resolution shell. * * Ref: T. A. White, R. A. Kirian, A. V. Martin, A. Aquila, K. Nass, * A. Barty and H. N. Chapman (2012), J. Appl. Cryst. 45, 335-341 * @return FloatColumn */ public FloatColumn getPdbxRSplit() { return delegate.getColumn("pdbx_R_split", DelegatingFloatColumn::new); } /** * For this shell, the redundancy in the observed reflections. * @return FloatColumn */ public FloatColumn getPdbxRedundancyReflnsObs() { return delegate.getColumn("pdbx_redundancy_reflns_obs", DelegatingFloatColumn::new); } /** * This item is a duplicate of _reflns_shell.number_unique_all, * but only for the observed Friedel pairs. * @return IntColumn */ public IntColumn getPdbxNumberAnomalous() { return delegate.getColumn("pdbx_number_anomalous", DelegatingIntColumn::new); } /** * This item is the duplicate of _reflns_shell.pdbx_Rrim_I_all, but * is limited to observed Friedel pairs. * @return FloatColumn */ public FloatColumn getPdbxRrimIAllAnomalous() { return delegate.getColumn("pdbx_Rrim_I_all_anomalous", DelegatingFloatColumn::new); } /** * This item serves the same purpose as * _reflns_shell.pdbx_Rpim_I_all, but applies to observed Friedel pairs * only. * @return FloatColumn */ public FloatColumn getPdbxRpimIAllAnomalous() { return delegate.getColumn("pdbx_Rpim_I_all_anomalous", DelegatingFloatColumn::new); } /** * This item is the same as _reflns_shell.pdbx_Rmerge_I_all, but * applies to observed Friedel pairs only. * @return FloatColumn */ public FloatColumn getPdbxRmergeIAllAnomalous() { return delegate.getColumn("pdbx_Rmerge_I_all_anomalous", DelegatingFloatColumn::new); } /** * The percentage of geometrically possible reflections represented * by all reflections measured for this shell. * @return FloatColumn */ public FloatColumn getPercentPossibleAll() { return delegate.getColumn("percent_possible_all", DelegatingFloatColumn::new); } /** * The value of Rmerge(I) for all reflections in a given shell. * * sum~i~(sum~j~|I~j~ - <I>|) * Rmerge(I) = -------------------------- * sum~i~(sum~j~<I>) * * I~j~ = the intensity of the jth observation of reflection i * <I> = the mean of the intensities of all observations of * reflection i * * sum~i~ is taken over all reflections * sum~j~ is taken over all observations of each reflection * @return FloatColumn */ public FloatColumn getRmergeIAll() { return delegate.getColumn("Rmerge_I_all", DelegatingFloatColumn::new); } /** * The value of Rmerge(I) for reflections classified as 'observed' * (see _reflns.observed_criterion) in a given shell. * * sum~i~(sum~j~|I~j~ - <I>|) * Rmerge(I) = -------------------------- * sum~i~(sum~j~<I>) * * I~j~ = the intensity of the jth observation of reflection i * <I> = the mean of the intensities of all observations of * reflection i * * sum~i~ is taken over all reflections * sum~j~ is taken over all observations of each reflection * @return FloatColumn */ public FloatColumn getRmergeIObs() { return delegate.getColumn("Rmerge_I_obs", DelegatingFloatColumn::new); } /** * R sym value in percent. * @return FloatColumn */ public FloatColumn getPdbxRsymValue() { return delegate.getColumn("pdbx_Rsym_value", DelegatingFloatColumn::new); } /** * Completeness (as a percentage) of symmetry-unique data * within the intersection of (1) a spherical shell * (defined by its diffraction limits, * _reflns_shell.d_resolution_high and * _reflns_shell.d_resolution_low) and (2) the ellipsoid * (described by __reflns.pdbx_aniso_diffraction_limit_* * items), relative to all possible symmetry-unique * reflections within that intersection. * @return FloatColumn */ public FloatColumn getPdbxPercentPossibleEllipsoidal() { return delegate.getColumn("pdbx_percent_possible_ellipsoidal", DelegatingFloatColumn::new); } /** * Completeness (as a percentage) of symmetry-unique data * within the spherical shell defined by its diffraction * limits (_reflns_shell.d_resolution_high and * _reflns_shell.d_resolution_low) relative to all * possible symmetry-unique reflections within that shell. * * In the absence of an anisotropy description this is * identical to _reflns_shell.percent_possible_all. * @return FloatColumn */ public FloatColumn getPdbxPercentPossibleSpherical() { return delegate.getColumn("pdbx_percent_possible_spherical", DelegatingFloatColumn::new); } /** * Completeness (as a percentage) of symmetry-unique * anomalous difference data within the intersection of * (1) a spherical shell (defined by its diffraction * limits, _reflns_shell.d_resolution_high and * _reflns_shell.d_resolution_low) and (2) the ellipsoid * (described by __reflns.pdbx_aniso_diffraction_limit_* * items), relative to all possible symmetry-unique * anomalous difference data within that intersection. * @return FloatColumn */ public FloatColumn getPdbxPercentPossibleEllipsoidalAnomalous() { return delegate.getColumn("pdbx_percent_possible_ellipsoidal_anomalous", DelegatingFloatColumn::new); } /** * Completeness (as a percentage) of symmetry-unique * anomalous difference data within the spherical shell * defined by its diffraction limits * (_reflns_shell.d_resolution_high and * _reflns_shell.d_resolution_low) relative to all * possible symmetry-unique anomalous difference data * within that shell. * * In the absence of an anisotropy description this is * identical to _reflns.pdbx_percent_possible_anomalous. * @return FloatColumn */ public FloatColumn getPdbxPercentPossibleSphericalAnomalous() { return delegate.getColumn("pdbx_percent_possible_spherical_anomalous", DelegatingFloatColumn::new); } /** * The redundancy of anomalous difference data within the * spherical shell (defined by its diffraction limits * _reflns_shell.d_resolution_high and * _reflns_shell.d_resolution_low), i.e. data for which * intensities for both instances of a Friedel pair are * available for an acentric reflection. * @return FloatColumn */ public FloatColumn getPdbxRedundancyAnomalous() { return delegate.getColumn("pdbx_redundancy_anomalous", DelegatingFloatColumn::new); } /** * The correlation coefficient within the spherical shell * (defined by its diffraction limits * _reflns_shell.d_resolution_high and * _reflns_shell.d_resolution_low) between two randomly * chosen half-sets of anomalous intensity differences, * I(+)-I(-) for anomalous data, i.e. data for which * intensities for both instances of a Friedel pair are * available for an acentric reflection. * @return FloatColumn */ public FloatColumn getPdbxCCHalfAnomalous() { return delegate.getColumn("pdbx_CC_half_anomalous", DelegatingFloatColumn::new); } /** * The mean ratio of absolute anomalous intensity * differences to their standard deviation within the * spherical shell (defined by its diffraction limits * _reflns_shell.d_resolution_high and * _reflns_shell.d_resolution_low). * * |Dano| * ------------- * sigma(Dano) * * with * * Dano = I(+) - I(-) * sigma(Dano) = sqrt( sigma(I(+))^2 + sigma(I(-))^2 ) * @return FloatColumn */ public FloatColumn getPdbxAbsDiffOverSigmaAnomalous() { return delegate.getColumn("pdbx_absDiff_over_sigma_anomalous", DelegatingFloatColumn::new); } /** * Completeness (as a percentage) of symmetry-unique * anomalous difference data within the spherical shell * defined by its diffraction limits * (_reflns_shell.d_resolution_high and * _reflns_shell.d_resolution_low) relative to all * possible symmetry-unique anomalous difference data * within that shell. * @return FloatColumn */ public FloatColumn getPdbxPercentPossibleAnomalous() { return delegate.getColumn("pdbx_percent_possible_anomalous", DelegatingFloatColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/Software.java000066400000000000000000000150531476632315300302600ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the SOFTWARE category record details about * the software used in the structure analysis, which implies * any software used in the generation of any data items * associated with the structure determination and * structure representation. * * These data items allow computer programs to be referenced * in more detail than data items in the COMPUTING category do. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class Software extends DelegatingCategory { public Software(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "citation_id": return getCitationId(); case "classification": return getClassification(); case "compiler_name": return getCompilerName(); case "compiler_version": return getCompilerVersion(); case "contact_author": return getContactAuthor(); case "contact_author_email": return getContactAuthorEmail(); case "date": return getDate(); case "description": return getDescription(); case "dependencies": return getDependencies(); case "hardware": return getHardware(); case "language": return getLanguage(); case "location": return getLocation(); case "mods": return getMods(); case "name": return getName(); case "os": return getOs(); case "os_version": return getOsVersion(); case "type": return getType(); case "version": return getVersion(); case "pdbx_ordinal": return getPdbxOrdinal(); default: return new DelegatingColumn(column); } } /** * This data item is a pointer to _citation.id in the CITATION * category. * @return StrColumn */ public StrColumn getCitationId() { return delegate.getColumn("citation_id", DelegatingStrColumn::new); } /** * The classification of the program according to its * major function. * @return StrColumn */ public StrColumn getClassification() { return delegate.getColumn("classification", DelegatingStrColumn::new); } /** * The compiler used to compile the software. * @return StrColumn */ public StrColumn getCompilerName() { return delegate.getColumn("compiler_name", DelegatingStrColumn::new); } /** * The version of the compiler used to compile the software. * @return StrColumn */ public StrColumn getCompilerVersion() { return delegate.getColumn("compiler_version", DelegatingStrColumn::new); } /** * The recognized contact author of the software. This could be * the original author, someone who has modified the code or * someone who maintains the code. It should be the person * most commonly associated with the code. * @return StrColumn */ public StrColumn getContactAuthor() { return delegate.getColumn("contact_author", DelegatingStrColumn::new); } /** * The e-mail address of the person specified in * _software.contact_author. * @return StrColumn */ public StrColumn getContactAuthorEmail() { return delegate.getColumn("contact_author_email", DelegatingStrColumn::new); } /** * The date the software was released. * @return StrColumn */ public StrColumn getDate() { return delegate.getColumn("date", DelegatingStrColumn::new); } /** * Description of the software. * @return StrColumn */ public StrColumn getDescription() { return delegate.getColumn("description", DelegatingStrColumn::new); } /** * Any prerequisite software required to run _software.name. * @return StrColumn */ public StrColumn getDependencies() { return delegate.getColumn("dependencies", DelegatingStrColumn::new); } /** * The hardware upon which the software was run. * @return StrColumn */ public StrColumn getHardware() { return delegate.getColumn("hardware", DelegatingStrColumn::new); } /** * The major computing language in which the software is * coded. * @return StrColumn */ public StrColumn getLanguage() { return delegate.getColumn("language", DelegatingStrColumn::new); } /** * The URL for an Internet address at which * details of the software can be found. * @return StrColumn */ public StrColumn getLocation() { return delegate.getColumn("location", DelegatingStrColumn::new); } /** * Any noteworthy modifications to the base software, if applicable. * @return StrColumn */ public StrColumn getMods() { return delegate.getColumn("mods", DelegatingStrColumn::new); } /** * The name of the software. * @return StrColumn */ public StrColumn getName() { return delegate.getColumn("name", DelegatingStrColumn::new); } /** * The name of the operating system under which the software * runs. * @return StrColumn */ public StrColumn getOs() { return delegate.getColumn("os", DelegatingStrColumn::new); } /** * The version of the operating system under which the software * runs. * @return StrColumn */ public StrColumn getOsVersion() { return delegate.getColumn("os_version", DelegatingStrColumn::new); } /** * The classification of the software according to the most * common types. * @return StrColumn */ public StrColumn getType() { return delegate.getColumn("type", DelegatingStrColumn::new); } /** * The version of the software. * @return StrColumn */ public StrColumn getVersion() { return delegate.getColumn("version", DelegatingStrColumn::new); } /** * An ordinal index for this category * @return IntColumn */ public IntColumn getPdbxOrdinal() { return delegate.getColumn("pdbx_ordinal", DelegatingIntColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/SpaceGroup.java000066400000000000000000000124121476632315300305320ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Contains all the data items that refer to the space group as a * whole, such as its name or crystal system. They may be looped, * for example, in a list of space groups and their properties. * * Only a subset of the SPACE_GROUP category items appear in * this dictionary. The remainder are found in the symmetry CIF * dictionary. * * Space-group types are identified by their number as given in * International Tables for Crystallography Vol. A. Specific * settings of the space groups can be identified either by their * Hall symbol or by specifying their symmetry operations. * * The commonly used Hermann-Mauguin symbol determines the * space-group type uniquely but several different Hermann-Mauguin * symbols may refer to the same space-group type. A Hermann-Mauguin * symbol contains information on the choice of the basis, but not * on the choice of origin. Different formats for the * Hermann-Mauguin symbol are found in the symmetry CIF dictionary. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class SpaceGroup extends DelegatingCategory { public SpaceGroup(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "crystal_system": return getCrystalSystem(); case "id": return getId(); case "IT_number": return getITNumber(); case "name_Hall": return getNameHall(); case "name_H-M_alt": return getNameH_MAlt(); default: return new DelegatingColumn(column); } } /** * The name of the system of geometric crystal classes of space * groups (crystal system) to which the space group belongs. * Note that rhombohedral space groups belong to the * trigonal system. * @return StrColumn */ public StrColumn getCrystalSystem() { return delegate.getColumn("crystal_system", DelegatingStrColumn::new); } /** * This is the unique identifier for the SPACE_GROUP category. * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * The number as assigned in International Tables for * Crystallography Vol. A, specifying the proper affine class (i.e. * the orientation-preserving affine class) of space groups * (crystallographic space-group type) to which the space group * belongs. This number defines the space-group type but not * the coordinate system in which it is expressed. * @return IntColumn */ public IntColumn getITNumber() { return delegate.getColumn("IT_number", DelegatingIntColumn::new); } /** * Space-group symbol defined by Hall. * * Each component of the space-group name is separated by a * space or an underscore. The use of a space is strongly * recommended. The underscore is only retained because it * was used in old CIFs. It should not be * used in new CIFs. * * _space_group.name_Hall uniquely defines the space group and * its reference to a particular coordinate system. * * Ref: Hall, S. R. (1981). Acta Cryst. A37, 517-525; erratum * (1981), A37, 921. * [See also International Tables for Crystallography * Vol. B (2001), Chapter 1.4, Appendix 1.4.2.] * @return StrColumn */ public StrColumn getNameHall() { return delegate.getColumn("name_Hall", DelegatingStrColumn::new); } /** * _space_group.name_H-M_alt allows any Hermann-Mauguin symbol * to be given. The way in which this item is used is determined * by the user and in general is not intended to be interpreted by * computer. It may, for example, be used to give one of the * extended Hermann-Mauguin symbols given in Table 4.3.2.1 of * International Tables for Crystallography Vol. A (2002) or * a Hermann-Mauguin symbol for a conventional or unconventional * setting. * * Each component of the space-group name is separated by a * space or an underscore. The use of a space is strongly * recommended. The underscore is only retained because it * was used in old CIFs. It should not be * used in new CIFs. Subscripts should appear without special * symbols. Bars should be given as negative signs before the * numbers to which they apply. * * The commonly used Hermann-Mauguin symbol determines the space- * group type uniquely but a given space-group type may be * described by more than one Hermann-Mauguin symbol. The space- * group type is best described using _space_group.IT_number. * * The Hermann-Mauguin symbol may contain information on the * choice of basis, but not on the choice of origin. To * define the setting uniquely, use _space_group.name_Hall or * list the symmetry operations. * @return StrColumn */ public StrColumn getNameH_MAlt() { return delegate.getColumn("name_H-M_alt", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/SpaceGroupSymop.java000066400000000000000000000054121476632315300315640ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Contains information about the symmetry operations of the * space group. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class SpaceGroupSymop extends DelegatingCategory { public SpaceGroupSymop(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "operation_xyz": return getOperationXyz(); case "sg_id": return getSgId(); default: return new DelegatingColumn(column); } } /** * An arbitrary identifier that uniquely labels each symmetry * operation in the list. * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * A parsable string giving one of the symmetry operations of the * space group in algebraic form. If W is a matrix representation * of the rotational part of the symmetry operation defined by the * positions and signs of x, y and z, and w is a column of * translations defined by the fractions, an equivalent position * X' is generated from a given position X by the equation * * X' = WX + w * * (Note: X is used to represent bold_italics_x in International * Tables for Crystallography Vol. A, Part 5) * * When a list of symmetry operations is given, it must contain * a complete set of coordinate representatives which generates * all the operations of the space group by the addition of * all primitive translations of the space group. Such * representatives are to be found as the coordinates of * the general-equivalent position in International Tables for * Crystallography Vol. A (2002), to which it is necessary to * add any centring translations shown above the * general-equivalent position. * * That is to say, it is necessary to list explicity all the * symmetry operations required to generate all the atoms in * the unit cell defined by the setting used. * @return StrColumn */ public StrColumn getOperationXyz() { return delegate.getColumn("operation_xyz", DelegatingStrColumn::new); } /** * This must match a particular value of _space_group.id, allowing * the symmetry operation to be identified with a particular space * group. * @return StrColumn */ public StrColumn getSgId() { return delegate.getColumn("sg_id", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/Struct.java000066400000000000000000000133321476632315300277500ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the STRUCT category record details about the * description of the crystallographic structure. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class Struct extends DelegatingCategory { public Struct(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "entry_id": return getEntryId(); case "title": return getTitle(); case "pdbx_center_of_mass_x": return getPdbxCenterOfMassX(); case "pdbx_center_of_mass_y": return getPdbxCenterOfMassY(); case "pdbx_center_of_mass_z": return getPdbxCenterOfMassZ(); case "pdbx_structure_determination_methodology": return getPdbxStructureDeterminationMethodology(); case "pdbx_descriptor": return getPdbxDescriptor(); case "pdbx_model_details": return getPdbxModelDetails(); case "pdbx_formula_weight": return getPdbxFormulaWeight(); case "pdbx_formula_weight_method": return getPdbxFormulaWeightMethod(); case "pdbx_model_type_details": return getPdbxModelTypeDetails(); case "pdbx_CASP_flag": return getPdbxCASPFlag(); case "pdbx_details": return getPdbxDetails(); case "pdbx_title_text": return getPdbxTitleText(); default: return new DelegatingColumn(column); } } /** * This data item is a pointer to _entry.id in the ENTRY category. * @return StrColumn */ public StrColumn getEntryId() { return delegate.getColumn("entry_id", DelegatingStrColumn::new); } /** * A title for the data block. The author should attempt to convey * the essence of the structure archived in the CIF in the title, * and to distinguish this structural result from others. * @return StrColumn */ public StrColumn getTitle() { return delegate.getColumn("title", DelegatingStrColumn::new); } /** * This data item is the X component of a calculation of the center of mass of polymer chains * @return FloatColumn */ public FloatColumn getPdbxCenterOfMassX() { return delegate.getColumn("pdbx_center_of_mass_x", DelegatingFloatColumn::new); } /** * This data item is the Y component of a calculation of the center of mass of polymer chains * @return FloatColumn */ public FloatColumn getPdbxCenterOfMassY() { return delegate.getColumn("pdbx_center_of_mass_y", DelegatingFloatColumn::new); } /** * This data item is the Z component of a calculation of the center of mass of polymer chains * @return FloatColumn */ public FloatColumn getPdbxCenterOfMassZ() { return delegate.getColumn("pdbx_center_of_mass_z", DelegatingFloatColumn::new); } /** * Indicates if the structure was determined using experimental, computational, or integrative methods * @return StrColumn */ public StrColumn getPdbxStructureDeterminationMethodology() { return delegate.getColumn("pdbx_structure_determination_methodology", DelegatingStrColumn::new); } /** * An automatically generated descriptor for an NDB structure or * the unstructured content of the PDB COMPND record. * @return StrColumn */ public StrColumn getPdbxDescriptor() { return delegate.getColumn("pdbx_descriptor", DelegatingStrColumn::new); } /** * Text description of the methodology which produced this * model structure. * @return StrColumn */ public StrColumn getPdbxModelDetails() { return delegate.getColumn("pdbx_model_details", DelegatingStrColumn::new); } /** * Estimated formula mass in daltons of the * deposited structure assembly. * @return FloatColumn */ public FloatColumn getPdbxFormulaWeight() { return delegate.getColumn("pdbx_formula_weight", DelegatingFloatColumn::new); } /** * Method used to determine _struct.pdbx_formula_weight. * @return StrColumn */ public StrColumn getPdbxFormulaWeightMethod() { return delegate.getColumn("pdbx_formula_weight_method", DelegatingStrColumn::new); } /** * A description of the type of structure model. * @return StrColumn */ public StrColumn getPdbxModelTypeDetails() { return delegate.getColumn("pdbx_model_type_details", DelegatingStrColumn::new); } /** * The item indicates whether the entry is a CASP target, a CASD-NMR target, * or similar target participating in methods development experiments. * @return StrColumn */ public StrColumn getPdbxCASPFlag() { return delegate.getColumn("pdbx_CASP_flag", DelegatingStrColumn::new); } /** * Additional remarks related to this structure deposition that have not * been included in details data items elsewhere. * @return StrColumn */ public StrColumn getPdbxDetails() { return delegate.getColumn("pdbx_details", DelegatingStrColumn::new); } /** * A title for the experiment or analysis that is represented in * the entry. The default value is the primary citation of the entry. * @return StrColumn */ public StrColumn getPdbxTitleText() { return delegate.getColumn("pdbx_title_text", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/StructAsym.java000066400000000000000000000130651476632315300306050ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the STRUCT_ASYM category record details about the * structural elements in the asymmetric unit. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class StructAsym extends DelegatingCategory { public StructAsym(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "details": return getDetails(); case "entity_id": return getEntityId(); case "id": return getId(); case "pdbx_modified": return getPdbxModified(); case "pdbx_blank_PDB_chainid_flag": return getPdbxBlankPDBChainidFlag(); case "pdbx_PDB_id": return getPdbxPDBId(); case "pdbx_alt_id": return getPdbxAltId(); case "pdbx_type": return getPdbxType(); case "pdbx_order": return getPdbxOrder(); case "pdbx_fraction_per_asym_unit": return getPdbxFractionPerAsymUnit(); case "pdbx_missing_num_begin_of_chain_not_in_seqres": return getPdbxMissingNumBeginOfChainNotInSeqres(); case "pdbx_missing_num_end_of_chain_not_in_seqres": return getPdbxMissingNumEndOfChainNotInSeqres(); case "pdbx_missing_num_begin_of_chain_in_seqres": return getPdbxMissingNumBeginOfChainInSeqres(); default: return new DelegatingColumn(column); } } /** * A description of special aspects of this portion of the contents * of the asymmetric unit. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } /** * This data item is a pointer to _entity.id in the ENTITY category. * @return StrColumn */ public StrColumn getEntityId() { return delegate.getColumn("entity_id", DelegatingStrColumn::new); } /** * The value of _struct_asym.id must uniquely identify a record in * the STRUCT_ASYM list. * * Note that this item need not be a number; it can be any unique * identifier. * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * This data item indicates whether the structural elements are modified. * @return StrColumn */ public StrColumn getPdbxModified() { return delegate.getColumn("pdbx_modified", DelegatingStrColumn::new); } /** * A flag indicating that this entity was originally labeled * with a blank PDB chain id. * @return StrColumn */ public StrColumn getPdbxBlankPDBChainidFlag() { return delegate.getColumn("pdbx_blank_PDB_chainid_flag", DelegatingStrColumn::new); } /** * This data item is a pointer to _atom_site.pdbx_PDB_strand_id the * ATOM_SITE category. * @return StrColumn */ public StrColumn getPdbxPDBId() { return delegate.getColumn("pdbx_PDB_id", DelegatingStrColumn::new); } /** * This data item is a pointer to _atom_site.ndb_alias_strand_id the * ATOM_SITE category. * @return StrColumn */ public StrColumn getPdbxAltId() { return delegate.getColumn("pdbx_alt_id", DelegatingStrColumn::new); } /** * This data item describes the general type of the structural elements * in the ATOM_SITE category. * @return StrColumn */ public StrColumn getPdbxType() { return delegate.getColumn("pdbx_type", DelegatingStrColumn::new); } /** * This data item gives the order of the structural elements in the * ATOM_SITE category. * @return IntColumn */ public IntColumn getPdbxOrder() { return delegate.getColumn("pdbx_order", DelegatingIntColumn::new); } /** * This data item indicates wheather the structural elements exists * only as part of its whole molecule in the asymmetric unit. * @return StrColumn */ public StrColumn getPdbxFractionPerAsymUnit() { return delegate.getColumn("pdbx_fraction_per_asym_unit", DelegatingStrColumn::new); } /** * This data item provides the information of how many residues * which do not appear in the SEQRES record are missing at the * beginning of the strand. * @return IntColumn */ public IntColumn getPdbxMissingNumBeginOfChainNotInSeqres() { return delegate.getColumn("pdbx_missing_num_begin_of_chain_not_in_seqres", DelegatingIntColumn::new); } /** * This data item provides the information of how many residues * which do not appear in the SEQRES record are missing at the * end of the strand. * @return IntColumn */ public IntColumn getPdbxMissingNumEndOfChainNotInSeqres() { return delegate.getColumn("pdbx_missing_num_end_of_chain_not_in_seqres", DelegatingIntColumn::new); } /** * This data item provides the information of how many residues * which do appear in the SEQRES record are missing at the * beginning of the strand. * @return IntColumn */ public IntColumn getPdbxMissingNumBeginOfChainInSeqres() { return delegate.getColumn("pdbx_missing_num_begin_of_chain_in_seqres", DelegatingIntColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/StructBiol.java000066400000000000000000000070561476632315300305640ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the STRUCT_BIOL category record details about * the structural elements that form each structure of biological * significance. * * A given crystal structure may contain many different biological * structures. A given structural component in the asymmetric * unit may be part of more than one biological unit. A given * biological structure may involve crystallographic symmetry. * * For instance, in a structure of a lysozyme-FAB structure, the * light- and heavy-chain components of the FAB could be one * biological unit, while the two chains of the FAB and the lysozyme * could constitute a second biological unit. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class StructBiol extends DelegatingCategory { public StructBiol(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "details": return getDetails(); case "id": return getId(); case "pdbx_parent_biol_id": return getPdbxParentBiolId(); case "pdbx_formula_weight": return getPdbxFormulaWeight(); case "pdbx_formula_weight_method": return getPdbxFormulaWeightMethod(); case "pdbx_aggregation_state": return getPdbxAggregationState(); case "pdbx_assembly_method": return getPdbxAssemblyMethod(); default: return new DelegatingColumn(column); } } /** * A description of special aspects of the biological unit. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } /** * The value of _struct_biol.id must uniquely identify a record in * the STRUCT_BIOL list. * * Note that this item need not be a number; it can be any unique * identifier. * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * An identifier for the parent biological assembly * if this biological unit is part of a complex assembly. * @return StrColumn */ public StrColumn getPdbxParentBiolId() { return delegate.getColumn("pdbx_parent_biol_id", DelegatingStrColumn::new); } /** * Estimated formula mass in daltons of the * biological assembly. * @return FloatColumn */ public FloatColumn getPdbxFormulaWeight() { return delegate.getColumn("pdbx_formula_weight", DelegatingFloatColumn::new); } /** * Method used to determine _struct_biol.pdbx_formula_weight. * @return StrColumn */ public StrColumn getPdbxFormulaWeightMethod() { return delegate.getColumn("pdbx_formula_weight_method", DelegatingStrColumn::new); } /** * A description of the structural aggregation in this assembly. * @return StrColumn */ public StrColumn getPdbxAggregationState() { return delegate.getColumn("pdbx_aggregation_state", DelegatingStrColumn::new); } /** * The method or experiment used to determine this assembly. * @return StrColumn */ public StrColumn getPdbxAssemblyMethod() { return delegate.getColumn("pdbx_assembly_method", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/StructBiolGen.java000066400000000000000000000140301476632315300312040ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the STRUCT_BIOL_GEN category record details about * the generation of each biological unit. The STRUCT_BIOL_GEN * data items provide the specifications of the components that * constitute that biological unit, which may include symmetry * elements. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class StructBiolGen extends DelegatingCategory { public StructBiolGen(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "asym_id": return getAsymId(); case "biol_id": return getBiolId(); case "details": return getDetails(); case "symmetry": return getSymmetry(); case "pdbx_full_symmetry_operation": return getPdbxFullSymmetryOperation(); case "pdbx_PDB_order": return getPdbxPDBOrder(); case "pdbx_new_asym_id": return getPdbxNewAsymId(); case "pdbx_new_pdb_asym_id": return getPdbxNewPdbAsymId(); case "pdbx_color_red": return getPdbxColorRed(); case "pdbx_color_green": return getPdbxColorGreen(); case "pdbx_color_blue": return getPdbxColorBlue(); case "pdbx_after_begin_residue_no": return getPdbxAfterBeginResidueNo(); case "pdbx_after_end_residue_no": return getPdbxAfterEndResidueNo(); case "pdbx_before_begin_residue_no": return getPdbxBeforeBeginResidueNo(); case "pdbx_before_end_residue_no": return getPdbxBeforeEndResidueNo(); default: return new DelegatingColumn(column); } } /** * This data item is a pointer to _struct_asym.id in the STRUCT_ASYM * category. * @return StrColumn */ public StrColumn getAsymId() { return delegate.getColumn("asym_id", DelegatingStrColumn::new); } /** * This data item is a pointer to _struct_biol.id in the STRUCT_BIOL * category. * @return StrColumn */ public StrColumn getBiolId() { return delegate.getColumn("biol_id", DelegatingStrColumn::new); } /** * A description of special aspects of the symmetry generation of * this portion of the biological structure. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } /** * Describes the symmetry operation that should be applied to the * atom set specified by _struct_biol_gen.asym_id to generate a * portion of the biological structure. * @return StrColumn */ public StrColumn getSymmetry() { return delegate.getColumn("symmetry", DelegatingStrColumn::new); } /** * This item expresses category _struct_biol_gen.symmetry * on an X, Y and Z basis. * @return StrColumn */ public StrColumn getPdbxFullSymmetryOperation() { return delegate.getColumn("pdbx_full_symmetry_operation", DelegatingStrColumn::new); } /** * An ordering index used to reproduce the presentation of * chain order in the original PDB format data files. * @return IntColumn */ public IntColumn getPdbxPDBOrder() { return delegate.getColumn("pdbx_PDB_order", DelegatingIntColumn::new); } /** * This category gives the NDB strand ids for the complete * biomolecule after it is generated. * @return StrColumn */ public StrColumn getPdbxNewAsymId() { return delegate.getColumn("pdbx_new_asym_id", DelegatingStrColumn::new); } /** * This data item is the PDB strand ID of the strand which will be * generated. * @return StrColumn */ public StrColumn getPdbxNewPdbAsymId() { return delegate.getColumn("pdbx_new_pdb_asym_id", DelegatingStrColumn::new); } /** * Gives rgb color code of this strand. * @return FloatColumn */ public FloatColumn getPdbxColorRed() { return delegate.getColumn("pdbx_color_red", DelegatingFloatColumn::new); } /** * Gives rgb color code of this strand. * @return FloatColumn */ public FloatColumn getPdbxColorGreen() { return delegate.getColumn("pdbx_color_green", DelegatingFloatColumn::new); } /** * Gives rgb color code of this strand. * @return FloatColumn */ public FloatColumn getPdbxColorBlue() { return delegate.getColumn("pdbx_color_blue", DelegatingFloatColumn::new); } /** * The new residue number after generation of portions of * the biomolecule. * @return StrColumn */ public StrColumn getPdbxAfterBeginResidueNo() { return delegate.getColumn("pdbx_after_begin_residue_no", DelegatingStrColumn::new); } /** * The new residue number after generation of portions of * the biomolecule. * @return StrColumn */ public StrColumn getPdbxAfterEndResidueNo() { return delegate.getColumn("pdbx_after_end_residue_no", DelegatingStrColumn::new); } /** * The number of the first residue to which the symmetry * operations have to be applied to generate a portion of * the biomolecule. * @return StrColumn */ public StrColumn getPdbxBeforeBeginResidueNo() { return delegate.getColumn("pdbx_before_begin_residue_no", DelegatingStrColumn::new); } /** * The number of the last residue to which the symmetry * operations have to be applied to generate a portion of * the biomolecule. * @return StrColumn */ public StrColumn getPdbxBeforeEndResidueNo() { return delegate.getColumn("pdbx_before_end_residue_no", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/StructBiolKeywords.java000066400000000000000000000023101476632315300323000ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the STRUCT_BIOL_KEYWORDS category record * keywords that describe each biological unit. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class StructBiolKeywords extends DelegatingCategory { public StructBiolKeywords(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "biol_id": return getBiolId(); case "text": return getText(); default: return new DelegatingColumn(column); } } /** * This data item is a pointer to _struct_biol.id in the STRUCT_BIOL * category. * @return StrColumn */ public StrColumn getBiolId() { return delegate.getColumn("biol_id", DelegatingStrColumn::new); } /** * Keywords describing this biological entity. * @return StrColumn */ public StrColumn getText() { return delegate.getColumn("text", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/StructBiolView.java000066400000000000000000000221231476632315300314070ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the STRUCT_BIOL_VIEW category record details * about how to draw and annotate an informative view of the * biological structure. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class StructBiolView extends DelegatingCategory { public StructBiolView(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "biol_id": return getBiolId(); case "details": return getDetails(); case "id": return getId(); case "rot_matrix[1][1]": return getRotMatrix11(); case "rot_matrix[1][2]": return getRotMatrix12(); case "rot_matrix[1][3]": return getRotMatrix13(); case "rot_matrix[2][1]": return getRotMatrix21(); case "rot_matrix[2][2]": return getRotMatrix22(); case "rot_matrix[2][3]": return getRotMatrix23(); case "rot_matrix[3][1]": return getRotMatrix31(); case "rot_matrix[3][2]": return getRotMatrix32(); case "rot_matrix[3][3]": return getRotMatrix33(); case "pdbx_vector[1]": return getPdbxVector1(); case "pdbx_vector[2]": return getPdbxVector2(); case "pdbx_vector[3]": return getPdbxVector3(); default: return new DelegatingColumn(column); } } /** * This data item is a pointer to _struct_biol.id in the STRUCT_BIOL * category. * @return StrColumn */ public StrColumn getBiolId() { return delegate.getColumn("biol_id", DelegatingStrColumn::new); } /** * A description of special aspects of this view of the biological * structure. * * This data item can be used as a figure legend. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } /** * The value of _struct_biol_view.id must uniquely identify a * record in the STRUCT_BIOL_VIEW list. * * Note that this item need not be a number; it can be any unique * identifier. * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * The elements of the matrix used to rotate the subset of the * Cartesian coordinates in the ATOM_SITE category identified in the * STRUCT_BIOL_GEN category to give a view useful for describing the * structure. The conventions used in the rotation are described in * _struct_biol_view.details. * * |x'| |11 12 13| |x| * |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~ * |z'| |31 32 33| |z| * @return FloatColumn */ public FloatColumn getRotMatrix11() { return delegate.getColumn("rot_matrix[1][1]", DelegatingFloatColumn::new); } /** * The elements of the matrix used to rotate the subset of the * Cartesian coordinates in the ATOM_SITE category identified in the * STRUCT_BIOL_GEN category to give a view useful for describing the * structure. The conventions used in the rotation are described in * _struct_biol_view.details. * * |x'| |11 12 13| |x| * |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~ * |z'| |31 32 33| |z| * @return FloatColumn */ public FloatColumn getRotMatrix12() { return delegate.getColumn("rot_matrix[1][2]", DelegatingFloatColumn::new); } /** * The elements of the matrix used to rotate the subset of the * Cartesian coordinates in the ATOM_SITE category identified in the * STRUCT_BIOL_GEN category to give a view useful for describing the * structure. The conventions used in the rotation are described in * _struct_biol_view.details. * * |x'| |11 12 13| |x| * |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~ * |z'| |31 32 33| |z| * @return FloatColumn */ public FloatColumn getRotMatrix13() { return delegate.getColumn("rot_matrix[1][3]", DelegatingFloatColumn::new); } /** * The elements of the matrix used to rotate the subset of the * Cartesian coordinates in the ATOM_SITE category identified in the * STRUCT_BIOL_GEN category to give a view useful for describing the * structure. The conventions used in the rotation are described in * _struct_biol_view.details. * * |x'| |11 12 13| |x| * |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~ * |z'| |31 32 33| |z| * @return FloatColumn */ public FloatColumn getRotMatrix21() { return delegate.getColumn("rot_matrix[2][1]", DelegatingFloatColumn::new); } /** * The elements of the matrix used to rotate the subset of the * Cartesian coordinates in the ATOM_SITE category identified in the * STRUCT_BIOL_GEN category to give a view useful for describing the * structure. The conventions used in the rotation are described in * _struct_biol_view.details. * * |x'| |11 12 13| |x| * |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~ * |z'| |31 32 33| |z| * @return FloatColumn */ public FloatColumn getRotMatrix22() { return delegate.getColumn("rot_matrix[2][2]", DelegatingFloatColumn::new); } /** * The elements of the matrix used to rotate the subset of the * Cartesian coordinates in the ATOM_SITE category identified in the * STRUCT_BIOL_GEN category to give a view useful for describing the * structure. The conventions used in the rotation are described in * _struct_biol_view.details. * * |x'| |11 12 13| |x| * |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~ * |z'| |31 32 33| |z| * @return FloatColumn */ public FloatColumn getRotMatrix23() { return delegate.getColumn("rot_matrix[2][3]", DelegatingFloatColumn::new); } /** * The elements of the matrix used to rotate the subset of the * Cartesian coordinates in the ATOM_SITE category identified in the * STRUCT_BIOL_GEN category to give a view useful for describing the * structure. The conventions used in the rotation are described in * _struct_biol_view.details. * * |x'| |11 12 13| |x| * |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~ * |z'| |31 32 33| |z| * @return FloatColumn */ public FloatColumn getRotMatrix31() { return delegate.getColumn("rot_matrix[3][1]", DelegatingFloatColumn::new); } /** * The elements of the matrix used to rotate the subset of the * Cartesian coordinates in the ATOM_SITE category identified in the * STRUCT_BIOL_GEN category to give a view useful for describing the * structure. The conventions used in the rotation are described in * _struct_biol_view.details. * * |x'| |11 12 13| |x| * |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~ * |z'| |31 32 33| |z| * @return FloatColumn */ public FloatColumn getRotMatrix32() { return delegate.getColumn("rot_matrix[3][2]", DelegatingFloatColumn::new); } /** * The elements of the matrix used to rotate the subset of the * Cartesian coordinates in the ATOM_SITE category identified in the * STRUCT_BIOL_GEN category to give a view useful for describing the * structure. The conventions used in the rotation are described in * _struct_biol_view.details. * * |x'| |11 12 13| |x| * |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~ * |z'| |31 32 33| |z| * @return FloatColumn */ public FloatColumn getRotMatrix33() { return delegate.getColumn("rot_matrix[3][3]", DelegatingFloatColumn::new); } /** * translation vector * @return FloatColumn */ public FloatColumn getPdbxVector1() { return delegate.getColumn("pdbx_vector[1]", DelegatingFloatColumn::new); } /** * translation vector * @return FloatColumn */ public FloatColumn getPdbxVector2() { return delegate.getColumn("pdbx_vector[2]", DelegatingFloatColumn::new); } /** * translation vector * @return FloatColumn */ public FloatColumn getPdbxVector3() { return delegate.getColumn("pdbx_vector[3]", DelegatingFloatColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/StructConf.java000066400000000000000000000215501476632315300305570ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the STRUCT_CONF category record details about * the backbone conformation of a segment of polymer. * * Data items in the STRUCT_CONF_TYPE category define the * criteria used to identify the backbone conformations. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class StructConf extends DelegatingCategory { public StructConf(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "beg_label_asym_id": return getBegLabelAsymId(); case "beg_label_comp_id": return getBegLabelCompId(); case "beg_label_seq_id": return getBegLabelSeqId(); case "beg_auth_asym_id": return getBegAuthAsymId(); case "beg_auth_comp_id": return getBegAuthCompId(); case "beg_auth_seq_id": return getBegAuthSeqId(); case "conf_type_id": return getConfTypeId(); case "details": return getDetails(); case "end_label_asym_id": return getEndLabelAsymId(); case "end_label_comp_id": return getEndLabelCompId(); case "end_label_seq_id": return getEndLabelSeqId(); case "end_auth_asym_id": return getEndAuthAsymId(); case "end_auth_comp_id": return getEndAuthCompId(); case "end_auth_seq_id": return getEndAuthSeqId(); case "id": return getId(); case "pdbx_beg_PDB_ins_code": return getPdbxBegPDBInsCode(); case "pdbx_end_PDB_ins_code": return getPdbxEndPDBInsCode(); case "pdbx_PDB_helix_class": return getPdbxPDBHelixClass(); case "pdbx_PDB_helix_length": return getPdbxPDBHelixLength(); case "pdbx_PDB_helix_id": return getPdbxPDBHelixId(); default: return new DelegatingColumn(column); } } /** * A component of the identifier for the residue at which the * conformation segment begins. * * This data item is a pointer to _atom_site.label_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getBegLabelAsymId() { return delegate.getColumn("beg_label_asym_id", DelegatingStrColumn::new); } /** * A component of the identifier for the residue at which the * conformation segment begins. * * This data item is a pointer to _atom_site.label_comp_id in * the ATOM_SITE category. * @return StrColumn */ public StrColumn getBegLabelCompId() { return delegate.getColumn("beg_label_comp_id", DelegatingStrColumn::new); } /** * A component of the identifier for the residue at which the * conformation segment begins. * * This data item is a pointer to _atom_site.label_seq_id in the * ATOM_SITE category. * @return IntColumn */ public IntColumn getBegLabelSeqId() { return delegate.getColumn("beg_label_seq_id", DelegatingIntColumn::new); } /** * A component of the identifier for the residue at which the * conformation segment begins. * * This data item is a pointer to _atom_site.auth_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getBegAuthAsymId() { return delegate.getColumn("beg_auth_asym_id", DelegatingStrColumn::new); } /** * A component of the identifier for the residue at which the * conformation segment begins. * * This data item is a pointer to _atom_site.auth_comp_id in * the ATOM_SITE category. * @return StrColumn */ public StrColumn getBegAuthCompId() { return delegate.getColumn("beg_auth_comp_id", DelegatingStrColumn::new); } /** * A component of the identifier for the residue at which the * conformation segment begins. * * This data item is a pointer to _atom_site.auth_seq_id in the * ATOM_SITE category. * @return IntColumn */ public IntColumn getBegAuthSeqId() { return delegate.getColumn("beg_auth_seq_id", DelegatingIntColumn::new); } /** * This data item is a pointer to _struct_conf_type.id in the * STRUCT_CONF_TYPE category. * @return StrColumn */ public StrColumn getConfTypeId() { return delegate.getColumn("conf_type_id", DelegatingStrColumn::new); } /** * A description of special aspects of the conformation assignment. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } /** * A component of the identifier for the residue at which the * conformation segment ends. * * This data item is a pointer to _atom_site.label_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getEndLabelAsymId() { return delegate.getColumn("end_label_asym_id", DelegatingStrColumn::new); } /** * A component of the identifier for the residue at which the * conformation segment ends. * * This data item is a pointer to _atom_site.label_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getEndLabelCompId() { return delegate.getColumn("end_label_comp_id", DelegatingStrColumn::new); } /** * A component of the identifier for the residue at which the * conformation segment ends. * * This data item is a pointer to _atom_site.label_seq_id in the * ATOM_SITE category. * @return IntColumn */ public IntColumn getEndLabelSeqId() { return delegate.getColumn("end_label_seq_id", DelegatingIntColumn::new); } /** * A component of the identifier for the residue at which the * conformation segment ends. * * This data item is a pointer to _atom_site.auth_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getEndAuthAsymId() { return delegate.getColumn("end_auth_asym_id", DelegatingStrColumn::new); } /** * A component of the identifier for the residue at which the * conformation segment ends. * * This data item is a pointer to _atom_site.auth_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getEndAuthCompId() { return delegate.getColumn("end_auth_comp_id", DelegatingStrColumn::new); } /** * A component of the identifier for the residue at which the * conformation segment ends. * * This data item is a pointer to _atom_site.auth_seq_id in the * ATOM_SITE category. * @return IntColumn */ public IntColumn getEndAuthSeqId() { return delegate.getColumn("end_auth_seq_id", DelegatingIntColumn::new); } /** * The value of _struct_conf.id must uniquely identify a record in * the STRUCT_CONF list. * * Note that this item need not be a number; it can be any unique * identifier. * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * A component of the identifier for the residue at which the * conformation segment starts. * @return StrColumn */ public StrColumn getPdbxBegPDBInsCode() { return delegate.getColumn("pdbx_beg_PDB_ins_code", DelegatingStrColumn::new); } /** * A component of the identifier for the residue at which the * conformation segment ends. * @return StrColumn */ public StrColumn getPdbxEndPDBInsCode() { return delegate.getColumn("pdbx_end_PDB_ins_code", DelegatingStrColumn::new); } /** * This item is a place holder for the helix class used in the PDB * HELIX record. * @return StrColumn */ public StrColumn getPdbxPDBHelixClass() { return delegate.getColumn("pdbx_PDB_helix_class", DelegatingStrColumn::new); } /** * A placeholder for the lengths of the helix of the PDB * HELIX record. * @return IntColumn */ public IntColumn getPdbxPDBHelixLength() { return delegate.getColumn("pdbx_PDB_helix_length", DelegatingIntColumn::new); } /** * A placeholder for the helix identifier of the PDB * HELIX record. * @return StrColumn */ public StrColumn getPdbxPDBHelixId() { return delegate.getColumn("pdbx_PDB_helix_id", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/StructConfType.java000066400000000000000000000036311476632315300314210ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the STRUCT_CONF_TYPE category record details * about the criteria used to identify backbone conformations of a * segment of polymer. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class StructConfType extends DelegatingCategory { public StructConfType(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "criteria": return getCriteria(); case "id": return getId(); case "reference": return getReference(); default: return new DelegatingColumn(column); } } /** * The criteria used to assign this conformation type. * @return StrColumn */ public StrColumn getCriteria() { return delegate.getColumn("criteria", DelegatingStrColumn::new); } /** * The descriptor that categorizes the type of the conformation * of the backbone of the polymer (whether protein or nucleic acid). * Explicit values for the torsion angles that define each * conformation are not given here, but it is expected that the * author would provide such information in either the * _struct_conf_type.criteria or _struct_conf_type.reference data * items, or both. * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * A literature reference that defines the criteria used to assign * this conformation type and subtype. * @return StrColumn */ public StrColumn getReference() { return delegate.getColumn("reference", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/StructConn.java000066400000000000000000000575721476632315300306040ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the STRUCT_CONN category record details about * the connections between portions of the structure. These can be * hydrogen bonds, salt bridges, disulfide bridges and so on. * * The STRUCT_CONN_TYPE records define the criteria used to * identify these connections. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class StructConn extends DelegatingCategory { public StructConn(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "conn_type_id": return getConnTypeId(); case "details": return getDetails(); case "id": return getId(); case "ptnr1_label_alt_id": return getPtnr1LabelAltId(); case "ptnr1_label_asym_id": return getPtnr1LabelAsymId(); case "ptnr1_label_atom_id": return getPtnr1LabelAtomId(); case "ptnr1_label_comp_id": return getPtnr1LabelCompId(); case "ptnr1_label_seq_id": return getPtnr1LabelSeqId(); case "ptnr1_auth_asym_id": return getPtnr1AuthAsymId(); case "ptnr1_auth_atom_id": return getPtnr1AuthAtomId(); case "ptnr1_auth_comp_id": return getPtnr1AuthCompId(); case "ptnr1_auth_seq_id": return getPtnr1AuthSeqId(); case "ptnr1_role": return getPtnr1Role(); case "ptnr1_symmetry": return getPtnr1Symmetry(); case "ptnr2_label_alt_id": return getPtnr2LabelAltId(); case "ptnr2_label_asym_id": return getPtnr2LabelAsymId(); case "ptnr2_label_atom_id": return getPtnr2LabelAtomId(); case "ptnr2_label_comp_id": return getPtnr2LabelCompId(); case "ptnr2_label_seq_id": return getPtnr2LabelSeqId(); case "ptnr2_auth_asym_id": return getPtnr2AuthAsymId(); case "ptnr2_auth_atom_id": return getPtnr2AuthAtomId(); case "ptnr2_auth_comp_id": return getPtnr2AuthCompId(); case "ptnr2_auth_seq_id": return getPtnr2AuthSeqId(); case "ptnr2_role": return getPtnr2Role(); case "ptnr2_symmetry": return getPtnr2Symmetry(); case "pdbx_ptnr1_PDB_ins_code": return getPdbxPtnr1PDBInsCode(); case "pdbx_ptnr1_auth_alt_id": return getPdbxPtnr1AuthAltId(); case "pdbx_ptnr1_label_alt_id": return getPdbxPtnr1LabelAltId(); case "pdbx_ptnr1_standard_comp_id": return getPdbxPtnr1StandardCompId(); case "pdbx_ptnr2_PDB_ins_code": return getPdbxPtnr2PDBInsCode(); case "pdbx_ptnr2_auth_alt_id": return getPdbxPtnr2AuthAltId(); case "pdbx_ptnr2_label_alt_id": return getPdbxPtnr2LabelAltId(); case "pdbx_ptnr3_auth_alt_id": return getPdbxPtnr3AuthAltId(); case "pdbx_ptnr3_auth_asym_id": return getPdbxPtnr3AuthAsymId(); case "pdbx_ptnr3_auth_atom_id": return getPdbxPtnr3AuthAtomId(); case "pdbx_ptnr3_auth_comp_id": return getPdbxPtnr3AuthCompId(); case "pdbx_ptnr3_PDB_ins_code": return getPdbxPtnr3PDBInsCode(); case "pdbx_ptnr3_auth_seq_id": return getPdbxPtnr3AuthSeqId(); case "pdbx_ptnr3_label_alt_id": return getPdbxPtnr3LabelAltId(); case "pdbx_ptnr3_label_asym_id": return getPdbxPtnr3LabelAsymId(); case "pdbx_ptnr3_label_atom_id": return getPdbxPtnr3LabelAtomId(); case "pdbx_ptnr3_label_comp_id": return getPdbxPtnr3LabelCompId(); case "pdbx_ptnr3_label_seq_id": return getPdbxPtnr3LabelSeqId(); case "pdbx_PDB_id": return getPdbxPDBId(); case "pdbx_dist_value": return getPdbxDistValue(); case "pdbx_value_order": return getPdbxValueOrder(); case "pdbx_leaving_atom_flag": return getPdbxLeavingAtomFlag(); case "pdbx_ptnr1_mod_name": return getPdbxPtnr1ModName(); case "pdbx_ptnr1_sugar_name": return getPdbxPtnr1SugarName(); case "pdbx_ptnr1_replaced_atom": return getPdbxPtnr1ReplacedAtom(); case "pdbx_ptnr3_auth_ins_code": return getPdbxPtnr3AuthInsCode(); case "pdbx_ptnr1_atom_stereo_config": return getPdbxPtnr1AtomStereoConfig(); case "pdbx_ptnr1_leaving_atom_id": return getPdbxPtnr1LeavingAtomId(); case "pdbx_ptnr2_atom_stereo_config": return getPdbxPtnr2AtomStereoConfig(); case "pdbx_ptnr2_leaving_atom_id": return getPdbxPtnr2LeavingAtomId(); case "pdbx_role": return getPdbxRole(); default: return new DelegatingColumn(column); } } /** * This data item is a pointer to _struct_conn_type.id in the * STRUCT_CONN_TYPE category. * @return StrColumn */ public StrColumn getConnTypeId() { return delegate.getColumn("conn_type_id", DelegatingStrColumn::new); } /** * A description of special aspects of the connection. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } /** * The value of _struct_conn.id must uniquely identify a record in * the STRUCT_CONN list. * * Note that this item need not be a number; it can be any unique * identifier. * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * A component of the identifier for partner 1 of the structure * connection. * * This data item is a pointer to _atom_sites_alt.id in the * ATOM_SITES_ALT category. * @return StrColumn */ public StrColumn getPtnr1LabelAltId() { return delegate.getColumn("ptnr1_label_alt_id", DelegatingStrColumn::new); } /** * A component of the identifier for partner 1 of the structure * connection. * * This data item is a pointer to _atom_site.label_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getPtnr1LabelAsymId() { return delegate.getColumn("ptnr1_label_asym_id", DelegatingStrColumn::new); } /** * A component of the identifier for partner 1 of the structure * connection. * * This data item is a pointer to _chem_comp_atom.atom_id in the * CHEM_COMP_ATOM category. * @return StrColumn */ public StrColumn getPtnr1LabelAtomId() { return delegate.getColumn("ptnr1_label_atom_id", DelegatingStrColumn::new); } /** * A component of the identifier for partner 1 of the structure * connection. * * This data item is a pointer to _atom_site.label_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getPtnr1LabelCompId() { return delegate.getColumn("ptnr1_label_comp_id", DelegatingStrColumn::new); } /** * A component of the identifier for partner 1 of the structure * connection. * * This data item is a pointer to _atom_site.label_seq_id in the * ATOM_SITE category. * @return IntColumn */ public IntColumn getPtnr1LabelSeqId() { return delegate.getColumn("ptnr1_label_seq_id", DelegatingIntColumn::new); } /** * A component of the identifier for partner 1 of the structure * connection. * * This data item is a pointer to _atom_site.auth_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getPtnr1AuthAsymId() { return delegate.getColumn("ptnr1_auth_asym_id", DelegatingStrColumn::new); } /** * A component of the identifier for partner 1 of the structure * connection. * * This data item is a pointer to _atom_site.auth_atom_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getPtnr1AuthAtomId() { return delegate.getColumn("ptnr1_auth_atom_id", DelegatingStrColumn::new); } /** * A component of the identifier for partner 1 of the structure * connection. * * This data item is a pointer to _atom_site.auth_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getPtnr1AuthCompId() { return delegate.getColumn("ptnr1_auth_comp_id", DelegatingStrColumn::new); } /** * A component of the identifier for partner 1 of the structure * connection. * * This data item is a pointer to _atom_site.auth_seq_id in the * ATOM_SITE category. * @return IntColumn */ public IntColumn getPtnr1AuthSeqId() { return delegate.getColumn("ptnr1_auth_seq_id", DelegatingIntColumn::new); } /** * The chemical or structural role of the first partner in * the structure connection. * @return StrColumn */ public StrColumn getPtnr1Role() { return delegate.getColumn("ptnr1_role", DelegatingStrColumn::new); } /** * Describes the symmetry operation that should be applied to the * atom set specified by _struct_conn.ptnr1_label* to generate the * first partner in the structure connection. * @return StrColumn */ public StrColumn getPtnr1Symmetry() { return delegate.getColumn("ptnr1_symmetry", DelegatingStrColumn::new); } /** * A component of the identifier for partner 2 of the structure * connection. * * This data item is a pointer to _atom_sites_alt.id in the * ATOM_SITES_ALT category. * @return StrColumn */ public StrColumn getPtnr2LabelAltId() { return delegate.getColumn("ptnr2_label_alt_id", DelegatingStrColumn::new); } /** * A component of the identifier for partner 2 of the structure * connection. * * This data item is a pointer to _atom_site.label_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getPtnr2LabelAsymId() { return delegate.getColumn("ptnr2_label_asym_id", DelegatingStrColumn::new); } /** * A component of the identifier for partner 2 of the structure * connection. * * This data item is a pointer to _chem_comp_atom.atom_id in the * CHEM_COMP_ATOM category. * @return StrColumn */ public StrColumn getPtnr2LabelAtomId() { return delegate.getColumn("ptnr2_label_atom_id", DelegatingStrColumn::new); } /** * A component of the identifier for partner 2 of the structure * connection. * * This data item is a pointer to _atom_site.label_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getPtnr2LabelCompId() { return delegate.getColumn("ptnr2_label_comp_id", DelegatingStrColumn::new); } /** * A component of the identifier for partner 2 of the structure * connection. * * This data item is a pointer to _atom_site.label_seq_id in the * ATOM_SITE category. * @return IntColumn */ public IntColumn getPtnr2LabelSeqId() { return delegate.getColumn("ptnr2_label_seq_id", DelegatingIntColumn::new); } /** * A component of the identifier for partner 2 of the structure * connection. * * This data item is a pointer to _atom_site.auth_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getPtnr2AuthAsymId() { return delegate.getColumn("ptnr2_auth_asym_id", DelegatingStrColumn::new); } /** * A component of the identifier for partner 2 of the structure * connection. * * This data item is a pointer to _atom_site.auth_atom_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getPtnr2AuthAtomId() { return delegate.getColumn("ptnr2_auth_atom_id", DelegatingStrColumn::new); } /** * A component of the identifier for partner 2 of the structure * connection. * * This data item is a pointer to _atom_site.auth_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getPtnr2AuthCompId() { return delegate.getColumn("ptnr2_auth_comp_id", DelegatingStrColumn::new); } /** * A component of the identifier for partner 2 of the structure * connection. * * This data item is a pointer to _atom_site.auth_seq_id in the * ATOM_SITE category. * @return IntColumn */ public IntColumn getPtnr2AuthSeqId() { return delegate.getColumn("ptnr2_auth_seq_id", DelegatingIntColumn::new); } /** * The chemical or structural role of the second partner in * the structure connection. * @return StrColumn */ public StrColumn getPtnr2Role() { return delegate.getColumn("ptnr2_role", DelegatingStrColumn::new); } /** * Describes the symmetry operation that should be applied to the * atom set specified by _struct_conn.ptnr2_label* to generate the * second partner in the structure connection. * @return StrColumn */ public StrColumn getPtnr2Symmetry() { return delegate.getColumn("ptnr2_symmetry", DelegatingStrColumn::new); } /** * A component of the identifier for partner 1 of the structure * connection. * * This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getPdbxPtnr1PDBInsCode() { return delegate.getColumn("pdbx_ptnr1_PDB_ins_code", DelegatingStrColumn::new); } /** * A component of the identifier for partner 1 of the * structure connection. This data item is a pointer to * _atom_site.pdbx_auth_alt_id in the ATOM_SITE category. * @return StrColumn */ public StrColumn getPdbxPtnr1AuthAltId() { return delegate.getColumn("pdbx_ptnr1_auth_alt_id", DelegatingStrColumn::new); } /** * A component of the identifier for partner 1 of the * structure connection. This data item is a pointer to * _atom_site.label_alt_id in the ATOM_SITE category. * @return StrColumn */ public StrColumn getPdbxPtnr1LabelAltId() { return delegate.getColumn("pdbx_ptnr1_label_alt_id", DelegatingStrColumn::new); } /** * A placeholder for the standard residue name found in * the MODRES record of a PDB file. * @return StrColumn */ public StrColumn getPdbxPtnr1StandardCompId() { return delegate.getColumn("pdbx_ptnr1_standard_comp_id", DelegatingStrColumn::new); } /** * A component of the identifier for partner 1 of the structure * connection. * * This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getPdbxPtnr2PDBInsCode() { return delegate.getColumn("pdbx_ptnr2_PDB_ins_code", DelegatingStrColumn::new); } /** * A component of the identifier for partner 2 of the * structure connection. This data item is a pointer to * _atom_site.pdbx_auth_alt_id in the ATOM_SITE category. * @return StrColumn */ public StrColumn getPdbxPtnr2AuthAltId() { return delegate.getColumn("pdbx_ptnr2_auth_alt_id", DelegatingStrColumn::new); } /** * A component of the identifier for partner 2 of the * structure connection. This data item is a pointer to * _atom_site.label_alt_id in the ATOM_SITE category. * @return StrColumn */ public StrColumn getPdbxPtnr2LabelAltId() { return delegate.getColumn("pdbx_ptnr2_label_alt_id", DelegatingStrColumn::new); } /** * A component of the identifier for partner 3 of the * structure connection. This data item is a pointer to * _atom_site.pdbx_auth_alt_id in the ATOM_SITE category. * @return StrColumn */ public StrColumn getPdbxPtnr3AuthAltId() { return delegate.getColumn("pdbx_ptnr3_auth_alt_id", DelegatingStrColumn::new); } /** * A component of the identifier for partner 3 of the * structure connection. This data item is a pointer to * _atom_site.auth_asym_id in the ATOM_SITE category. * @return StrColumn */ public StrColumn getPdbxPtnr3AuthAsymId() { return delegate.getColumn("pdbx_ptnr3_auth_asym_id", DelegatingStrColumn::new); } /** * A component of the identifier for partner 3 of the * structure connection. This data item is a pointer to * _atom_site.auth_atom_id in the ATOM_SITE category. * @return StrColumn */ public StrColumn getPdbxPtnr3AuthAtomId() { return delegate.getColumn("pdbx_ptnr3_auth_atom_id", DelegatingStrColumn::new); } /** * A component of the identifier for partner 3 of the * structure connection. This data item is a pointer to * _atom_site.auth_comp_id in the ATOM_SITE category. * @return StrColumn */ public StrColumn getPdbxPtnr3AuthCompId() { return delegate.getColumn("pdbx_ptnr3_auth_comp_id", DelegatingStrColumn::new); } /** * A component of the identifier for partner 3 of the * structure connection. This data item is a pointer to * _atom_site.pdbx_PDB_ins_code in the ATOM_SITE category. * @return StrColumn */ public StrColumn getPdbxPtnr3PDBInsCode() { return delegate.getColumn("pdbx_ptnr3_PDB_ins_code", DelegatingStrColumn::new); } /** * A component of the identifier for partner 1 of the * structure connection. This data item is a pointer to * _atom_site.auth_seq_id in the ATOM_SITE category. * @return StrColumn */ public StrColumn getPdbxPtnr3AuthSeqId() { return delegate.getColumn("pdbx_ptnr3_auth_seq_id", DelegatingStrColumn::new); } /** * A component of the identifier for partner 3 of the * structure connection. This data item is a pointer to * _atom_site.label_alt_id in the ATOM_SITE category. * @return StrColumn */ public StrColumn getPdbxPtnr3LabelAltId() { return delegate.getColumn("pdbx_ptnr3_label_alt_id", DelegatingStrColumn::new); } /** * A component of the identifier for partner 3 of the * structure connection. This data item is a pointer to * _atom_site.label_asym_id in the ATOM_SITE category. * @return StrColumn */ public StrColumn getPdbxPtnr3LabelAsymId() { return delegate.getColumn("pdbx_ptnr3_label_asym_id", DelegatingStrColumn::new); } /** * A component of the identifier for partner 3 of the * structure connection. This data item is a pointer to * _atom_site.label_atom_id in the ATOM_SITE category. * @return StrColumn */ public StrColumn getPdbxPtnr3LabelAtomId() { return delegate.getColumn("pdbx_ptnr3_label_atom_id", DelegatingStrColumn::new); } /** * A component of the identifier for partner 3 of the * structure connection. This data item is a pointer to * _atom_site.label_comp_id in the ATOM_SITE category. * @return StrColumn */ public StrColumn getPdbxPtnr3LabelCompId() { return delegate.getColumn("pdbx_ptnr3_label_comp_id", DelegatingStrColumn::new); } /** * A component of the identifier for partner 1 of the * structure connection. This data item is a pointer to * _atom_site.label_seq_id in the ATOM_SITE category. * @return IntColumn */ public IntColumn getPdbxPtnr3LabelSeqId() { return delegate.getColumn("pdbx_ptnr3_label_seq_id", DelegatingIntColumn::new); } /** * A placeholder for the PDB id in the case the category * is used to hold the information of the MODRES record of * a PDB file. * @return StrColumn */ public StrColumn getPdbxPDBId() { return delegate.getColumn("pdbx_PDB_id", DelegatingStrColumn::new); } /** * Distance value for this contact. * @return FloatColumn */ public FloatColumn getPdbxDistValue() { return delegate.getColumn("pdbx_dist_value", DelegatingFloatColumn::new); } /** * The chemical bond order associated with the specified atoms in * this contact. * @return StrColumn */ public StrColumn getPdbxValueOrder() { return delegate.getColumn("pdbx_value_order", DelegatingStrColumn::new); } /** * This data item identifies if the linkage has displaced leaving atoms * on both, one or none of the connected atoms forming the linkage. * Leaving atoms are defined within their chemical defintions of each * connected component. * @return StrColumn */ public StrColumn getPdbxLeavingAtomFlag() { return delegate.getColumn("pdbx_leaving_atom_flag", DelegatingStrColumn::new); } /** * The abbreviation of the modifier group. * @return StrColumn */ public StrColumn getPdbxPtnr1ModName() { return delegate.getColumn("pdbx_ptnr1_mod_name", DelegatingStrColumn::new); } /** * The abbreviation of the sugar modifier in the case it is a * conformer of deoxyribose or ribose. * @return StrColumn */ public StrColumn getPdbxPtnr1SugarName() { return delegate.getColumn("pdbx_ptnr1_sugar_name", DelegatingStrColumn::new); } /** * The name of the atom which got replaced by the modifier. * @return StrColumn */ public StrColumn getPdbxPtnr1ReplacedAtom() { return delegate.getColumn("pdbx_ptnr1_replaced_atom", DelegatingStrColumn::new); } /** * A component of the identifier for partner 3 of the * structure connection. This data item is a pointer to * _atom_site.pdbx_PDB_ins_code in the ATOM_SITE category. * @return StrColumn */ public StrColumn getPdbxPtnr3AuthInsCode() { return delegate.getColumn("pdbx_ptnr3_auth_ins_code", DelegatingStrColumn::new); } /** * The chiral configuration of the first atom making the linkage. * @return StrColumn */ public StrColumn getPdbxPtnr1AtomStereoConfig() { return delegate.getColumn("pdbx_ptnr1_atom_stereo_config", DelegatingStrColumn::new); } /** * The leaving atom that is removed from first atom making the linkage. * @return StrColumn */ public StrColumn getPdbxPtnr1LeavingAtomId() { return delegate.getColumn("pdbx_ptnr1_leaving_atom_id", DelegatingStrColumn::new); } /** * The chiral configuration of the second atom making the linkage. * @return StrColumn */ public StrColumn getPdbxPtnr2AtomStereoConfig() { return delegate.getColumn("pdbx_ptnr2_atom_stereo_config", DelegatingStrColumn::new); } /** * The leaving atom that is removed from second atom making the linkage. * @return StrColumn */ public StrColumn getPdbxPtnr2LeavingAtomId() { return delegate.getColumn("pdbx_ptnr2_leaving_atom_id", DelegatingStrColumn::new); } /** * The chemical or structural role of the interaction * @return StrColumn */ public StrColumn getPdbxRole() { return delegate.getColumn("pdbx_role", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/StructConnType.java000066400000000000000000000030111476632315300314210ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the STRUCT_CONN_TYPE category record details * about the criteria used to identify interactions between * portions of the structure. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class StructConnType extends DelegatingCategory { public StructConnType(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "criteria": return getCriteria(); case "id": return getId(); case "reference": return getReference(); default: return new DelegatingColumn(column); } } /** * The criteria used to define the interaction. * @return StrColumn */ public StrColumn getCriteria() { return delegate.getColumn("criteria", DelegatingStrColumn::new); } /** * The chemical or structural type of the interaction. * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * A reference that specifies the criteria used to define the * interaction. * @return StrColumn */ public StrColumn getReference() { return delegate.getColumn("reference", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/StructKeywords.java000066400000000000000000000035021476632315300314760ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the STRUCT_KEYWORDS category specify keywords * that describe the chemical structure in this entry. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class StructKeywords extends DelegatingCategory { public StructKeywords(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "entry_id": return getEntryId(); case "text": return getText(); case "pdbx_keywords": return getPdbxKeywords(); case "pdbx_details": return getPdbxDetails(); default: return new DelegatingColumn(column); } } /** * This data item is a pointer to _entry.id in the ENTRY category. * @return StrColumn */ public StrColumn getEntryId() { return delegate.getColumn("entry_id", DelegatingStrColumn::new); } /** * Keywords describing this structure. * @return StrColumn */ public StrColumn getText() { return delegate.getColumn("text", DelegatingStrColumn::new); } /** * Terms characterizing the macromolecular structure. * @return StrColumn */ public StrColumn getPdbxKeywords() { return delegate.getColumn("pdbx_keywords", DelegatingStrColumn::new); } /** * Keywords describing this structure. This is constructed by the * PROGRAM for the PDB KEYWRD record. * @return StrColumn */ public StrColumn getPdbxDetails() { return delegate.getColumn("pdbx_details", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/StructMonDetails.java000066400000000000000000000053241476632315300317320ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the STRUCT_MON_DETAILS category record details * about specifics of calculations summarized in data items in the * STRUCT_MON_PROT and STRUCT_MON_NUCL categories. These can * include the coefficients used in map calculations, * the radii used for including points in a calculation and so on. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class StructMonDetails extends DelegatingCategory { public StructMonDetails(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "entry_id": return getEntryId(); case "prot_cis": return getProtCis(); case "RSCC": return getRSCC(); case "RSR": return getRSR(); default: return new DelegatingColumn(column); } } /** * This data item is a pointer to _entry.id in the ENTRY category. * @return StrColumn */ public StrColumn getEntryId() { return delegate.getColumn("entry_id", DelegatingStrColumn::new); } /** * An ideal cis peptide bond would have an omega torsion angle of * zero. This data item gives the value in degrees by which the * observed torsion angle can differ from 0.0 and still be * considered cis. * @return FloatColumn */ public FloatColumn getProtCis() { return delegate.getColumn("prot_cis", DelegatingFloatColumn::new); } /** * This data item describes the specifics of the calculations that * generated the values given in _struct_mon_prot.RSCC_all, * _struct_mon_prot.RSCC_main and _struct_mon_prot.RSCC_side. The * coefficients used to calculate the p(o) and p(c) maps should be * given as well as the criterion for the inclusion of map grid * points in the calculation. * @return StrColumn */ public StrColumn getRSCC() { return delegate.getColumn("RSCC", DelegatingStrColumn::new); } /** * This data item describes the specifics of the calculations that * generated the values given in _struct_mon_prot.RSR_all, * _struct_mon_prot.RSR_main and _struct_mon_prot.RSR_side. The * coefficients used to calculate the p(o) and p(c) maps should be * given as well as the criterion for the inclusion of map grid * points in the calculation. * @return StrColumn */ public StrColumn getRSR() { return delegate.getColumn("RSR", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/StructMonNucl.java000066400000000000000000000522171476632315300312510ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the STRUCT_MON_NUCL category record details about * structural properties of a nucleic acid when analyzed at the * monomer level. Analogous data items for proteins are given in * the STRUCT_MON_PROT category. For items where the value of the * property depends on the method employed to calculate it, * details of the method of calculation are given using data items * in the STRUCT_MON_DETAILS category. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class StructMonNucl extends DelegatingCategory { public StructMonNucl(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "alpha": return getAlpha(); case "auth_asym_id": return getAuthAsymId(); case "auth_comp_id": return getAuthCompId(); case "auth_seq_id": return getAuthSeqId(); case "beta": return getBeta(); case "chi1": return getChi1(); case "chi2": return getChi2(); case "delta": return getDelta(); case "details": return getDetails(); case "epsilon": return getEpsilon(); case "gamma": return getGamma(); case "label_alt_id": return getLabelAltId(); case "label_asym_id": return getLabelAsymId(); case "label_comp_id": return getLabelCompId(); case "label_seq_id": return getLabelSeqId(); case "mean_B_all": return getMeanBAll(); case "mean_B_base": return getMeanBBase(); case "mean_B_phos": return getMeanBPhos(); case "mean_B_sugar": return getMeanBSugar(); case "nu0": return getNu0(); case "nu1": return getNu1(); case "nu2": return getNu2(); case "nu3": return getNu3(); case "nu4": return getNu4(); case "P": return getP(); case "RSCC_all": return getRSCCAll(); case "RSCC_base": return getRSCCBase(); case "RSCC_phos": return getRSCCPhos(); case "RSCC_sugar": return getRSCCSugar(); case "RSR_all": return getRSRAll(); case "RSR_base": return getRSRBase(); case "RSR_phos": return getRSRPhos(); case "RSR_sugar": return getRSRSugar(); case "tau0": return getTau0(); case "tau1": return getTau1(); case "tau2": return getTau2(); case "tau3": return getTau3(); case "tau4": return getTau4(); case "taum": return getTaum(); case "zeta": return getZeta(); default: return new DelegatingColumn(column); } } /** * The value in degrees of the backbone torsion angle alpha * (O3'-P-O5'-C5'). * @return FloatColumn */ public FloatColumn getAlpha() { return delegate.getColumn("alpha", DelegatingFloatColumn::new); } /** * A component of the identifier for participants in the site. * * This data item is a pointer to _atom_site.auth_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthAsymId() { return delegate.getColumn("auth_asym_id", DelegatingStrColumn::new); } /** * A component of the identifier for participants in the site. * * This data item is a pointer to _atom_site.auth_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthCompId() { return delegate.getColumn("auth_comp_id", DelegatingStrColumn::new); } /** * A component of the identifier for participants in the site. * * This data item is a pointer to _atom_site.auth_seq_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthSeqId() { return delegate.getColumn("auth_seq_id", DelegatingStrColumn::new); } /** * The value in degrees of the backbone torsion angle beta * (P-O5'-C5'-C4'). * @return FloatColumn */ public FloatColumn getBeta() { return delegate.getColumn("beta", DelegatingFloatColumn::new); } /** * The value in degrees of the sugar-base torsion angle chi1 * (O4'-C1'-N1-C2). * @return FloatColumn */ public FloatColumn getChi1() { return delegate.getColumn("chi1", DelegatingFloatColumn::new); } /** * The value in degrees of the sugar-base torsion angle chi2 * (O4'-C1'-N9-C4). * @return FloatColumn */ public FloatColumn getChi2() { return delegate.getColumn("chi2", DelegatingFloatColumn::new); } /** * The value in degrees of the backbone torsion angle delta * (C5'-C4'-C3'-O3'). * @return FloatColumn */ public FloatColumn getDelta() { return delegate.getColumn("delta", DelegatingFloatColumn::new); } /** * A description of special aspects of the residue, its * conformation, behaviour in refinement, or any other aspect * that requires annotation. * @return FloatColumn */ public FloatColumn getDetails() { return delegate.getColumn("details", DelegatingFloatColumn::new); } /** * The value in degrees of the backbone torsion angle epsilon * (C4'-C3'-O3'-P). * @return FloatColumn */ public FloatColumn getEpsilon() { return delegate.getColumn("epsilon", DelegatingFloatColumn::new); } /** * The value in degrees of the backbone torsion angle gamma * (O5'-C5'-C4'-C3'). * @return FloatColumn */ public FloatColumn getGamma() { return delegate.getColumn("gamma", DelegatingFloatColumn::new); } /** * A component of the identifier for participants in the site. * * This data item is a pointer to _atom_sites_alt.id in the * ATOM_SITES_ALT category. * @return StrColumn */ public StrColumn getLabelAltId() { return delegate.getColumn("label_alt_id", DelegatingStrColumn::new); } /** * A component of the identifier for participants in the site. * * This data item is a pointer to _atom_site.label_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getLabelAsymId() { return delegate.getColumn("label_asym_id", DelegatingStrColumn::new); } /** * A component of the identifier for participants in the site. * * This data item is a pointer to _atom_site.label_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getLabelCompId() { return delegate.getColumn("label_comp_id", DelegatingStrColumn::new); } /** * A component of the identifier for participants in the site. * * This data item is a pointer to _atom_site.label_seq_id in the * ATOM_SITE category. * @return IntColumn */ public IntColumn getLabelSeqId() { return delegate.getColumn("label_seq_id", DelegatingIntColumn::new); } /** * The mean value of the isotropic displacement parameter * for all atoms in the monomer. * @return FloatColumn */ public FloatColumn getMeanBAll() { return delegate.getColumn("mean_B_all", DelegatingFloatColumn::new); } /** * The mean value of the isotropic displacement parameter * for atoms in the base moiety of the nucleic acid monomer. * @return FloatColumn */ public FloatColumn getMeanBBase() { return delegate.getColumn("mean_B_base", DelegatingFloatColumn::new); } /** * The mean value of the isotropic displacement parameter * for atoms in the phosphate moiety of the nucleic acid monomer. * @return FloatColumn */ public FloatColumn getMeanBPhos() { return delegate.getColumn("mean_B_phos", DelegatingFloatColumn::new); } /** * The mean value of the isotropic displacement parameter * for atoms in the sugar moiety of the nucleic acid monomer. * @return FloatColumn */ public FloatColumn getMeanBSugar() { return delegate.getColumn("mean_B_sugar", DelegatingFloatColumn::new); } /** * The value in degrees of the sugar torsion angle nu0 * (C4'-O4'-C1'-C2'). * @return FloatColumn */ public FloatColumn getNu0() { return delegate.getColumn("nu0", DelegatingFloatColumn::new); } /** * The value in degrees of the sugar torsion angle nu1 * (O4'-C1'-C2'-C3'). * @return FloatColumn */ public FloatColumn getNu1() { return delegate.getColumn("nu1", DelegatingFloatColumn::new); } /** * The value in degrees of the sugar torsion angle nu2 * (C1'-C2'-C3'-C4'). * @return FloatColumn */ public FloatColumn getNu2() { return delegate.getColumn("nu2", DelegatingFloatColumn::new); } /** * The value in degrees of the sugar torsion angle nu3 * (C2'-C3'-C4'-O4'). * @return FloatColumn */ public FloatColumn getNu3() { return delegate.getColumn("nu3", DelegatingFloatColumn::new); } /** * The value in degrees of the sugar torsion angle nu4 * (C3'-C4'-O4'-C1'). * @return FloatColumn */ public FloatColumn getNu4() { return delegate.getColumn("nu4", DelegatingFloatColumn::new); } /** * P is the phase angle of pseudorotation for five-membered rings. * For ribose and deoxyribose sugars in nucleic * acids * (tau4 +tau1)-(tau3+tau0) * P = ATAN (-------------------------) * 2tau2 (sin 36+sin 72) * * If tau2 is <0, then P=P+180 degree (Altona & Sundaralingam, * 1972). * * Ref: Altona, C. & Sundaralingam, M. (1972). * J. Am. Chem. Soc. 94, 8205-8212. * @return FloatColumn */ public FloatColumn getP() { return delegate.getColumn("P", DelegatingFloatColumn::new); } /** * The real-space (linear) correlation coefficient RSCC, as * described by Jones et al. (1991), evaluated over all atoms in the * nucleic acid monomer. * * sum|p~obs~ - <p~obs~>| * sum|p~calc~ - <p~calc~>| * RSCC = ------------------------------------------------- * [ sum|p~obs~ - <p~obs~> |^2^ * * sum|p~calc~ - <p~calc~>|^2^ ]^1/2^ * * p~obs~ = the density in an 'experimental' map * p~calc~ = the density in a 'calculated' map * * sum is taken over the specified grid points * * Details of how these maps were calculated should be given * in _struct_mon_details.RSCC. < > indicates an average and the * sums are taken over all map grid points near the relevant atoms. * The radius for including grid points in the calculation should * also be given in _struct_mon_details.RSCC. * * Ref: Jones, T. A., Zou, J.-Y., Cowan, S. W. & Kjeldgaard, M. * (1991). Acta Cryst. A47, 110-119. * @return FloatColumn */ public FloatColumn getRSCCAll() { return delegate.getColumn("RSCC_all", DelegatingFloatColumn::new); } /** * The real-space (linear) correlation coefficient RSCC, as * described by Jones et al. (1991), evaluated over all atoms in the * base moiety of the nucleic acid monomer. * * sum|p~obs~ - <p~obs~>| * sum|p~calc~ - <p~calc~>| * RSCC = ------------------------------------------------- * [ sum|p~obs~ - <p~obs~> |^2^ * * sum|p~calc~ - <p~calc~>|^2^ ]^1/2^ * * p~obs~ = the density in an 'experimental' map * p~calc~ = the density in a 'calculated' map * * sum is taken over the specified grid points * * Details of how these maps were calculated should be given * in _struct_mon_details.RSCC. < > indicates an average and the * sums are taken over all map grid points near the relevant atoms. * The radius for including grid points in the calculation should * also be given in _struct_mon_details.RSCC. * * Ref: Jones, T. A., Zou, J.-Y., Cowan, S. W. & Kjeldgaard, M. * (1991). Acta Cryst. A47, 110-119. * @return FloatColumn */ public FloatColumn getRSCCBase() { return delegate.getColumn("RSCC_base", DelegatingFloatColumn::new); } /** * The real-space (linear) correlation coefficient RSCC, as * described by Jones et al. (1991), evaluated over all atoms in the * phosphate moiety of the nucleic acid monomer. * * sum|p~obs~ - <p~obs~>| * sum|p~calc~ - <p~calc~>| * RSCC = ------------------------------------------------- * [ sum|p~obs~ - <p~obs~> |^2^ * * sum|p~calc~ - <p~calc~>|^2^ ]^1/2^ * * p~obs~ = the density in an 'experimental' map * p~calc~ = the density in a 'calculated' map * * sum is taken over the specified grid points * * Details of how these maps were calculated should be given * in _struct_mon_details.RSCC. < > indicates an average and the * sums are taken over all map grid points near the relevant atoms. * The radius for including grid points in the calculation should * also be given in _struct_mon_details.RSCC. * * Ref: Jones, T. A., Zou, J.-Y., Cowan, S. W. & Kjeldgaard, M. * (1991). Acta Cryst. A47, 110-119. * @return FloatColumn */ public FloatColumn getRSCCPhos() { return delegate.getColumn("RSCC_phos", DelegatingFloatColumn::new); } /** * The real-space (linear) correlation coefficient RSCC, as * described by Jones et al. (1991), evaluated over all atoms in the * sugar moiety of the nucleic acid monomer. * * sum|p~obs~ - <p~obs~>| * sum|p~calc~ - <p~calc~>| * RSCC = ------------------------------------------------- * [ sum|p~obs~ - <p~obs~> |^2^ * * sum|p~calc~ - <p~calc~>|^2^ ]^1/2^ * * p~obs~ = the density in an 'experimental' map * p~calc~ = the density in a 'calculated' map * * sum is taken over the specified grid points * * Details of how these maps were calculated should be given * in _struct_mon_details.RSCC. < > indicates an average and the * sums are taken over all map grid points near the relevant atoms. * The radius for including grid points in the calculation should * also be given in _struct_mon_details.RSCC. * * Ref: Jones, T. A., Zou, J.-Y., Cowan, S. W. & Kjeldgaard, M. * (1991). Acta Cryst. A47, 110-119. * @return FloatColumn */ public FloatColumn getRSCCSugar() { return delegate.getColumn("RSCC_sugar", DelegatingFloatColumn::new); } /** * The real-space residual RSR, as described by Branden & Jones * (1990), evaluated over all atoms in the nucleic acid monomer. * * sum|p~obs~ - p~calc~| * RSR = --------------------- * sum|p~obs~ + p~calc~| * * p~obs~ = the density in an 'experimental' map * p~calc~ = the density in a 'calculated' map * * sum is taken over the specified grid points * * Details of how these maps were calculated should be given * in _struct_mon_details.RSR. The sums are taken over all map grid * points near the relevant atoms. The radius for including grid * points in the calculation should also be given in * _struct_mon_details.RSR. * * Ref: Branden, C.-I. & Jones, T. A. (1990). Nature (London), 343, * 687-689. * @return FloatColumn */ public FloatColumn getRSRAll() { return delegate.getColumn("RSR_all", DelegatingFloatColumn::new); } /** * The real-space residual RSR, as described by Branden & Jones * (1990), evaluated over all atoms in the base moiety of the * nucleic acid monomer. * * sum|p~obs~ - p~calc~| * RSR = --------------------- * sum|p~obs~ + p~calc~| * * p~obs~ = the density in an 'experimental' map * p~calc~ = the density in a 'calculated' map * * sum is taken over the specified grid points * * Details of how these maps were calculated should be given * in _struct_mon_details.RSR. The sums are taken over all map grid * points near the relevant atoms. The radius for including grid * points in the calculation should also be given in * _struct_mon_details.RSR. * * Ref: Branden, C.-I. & Jones, T. A. (1990). Nature (London), 343, * 687-689. * @return FloatColumn */ public FloatColumn getRSRBase() { return delegate.getColumn("RSR_base", DelegatingFloatColumn::new); } /** * The real-space residual RSR, as described by Branden & Jones * (1990), evaluated over all atoms in the phosphate moiety of the * nucleic acid monomer. * * sum|p~obs~ - p~calc~| * RSR = --------------------- * sum|p~obs~ + p~calc~| * * p~obs~ = the density in an 'experimental' map * p~calc~ = the density in a 'calculated' map * * sum is taken over the specified grid points * * Details of how these maps were calculated should be given * in _struct_mon_details.RSR. The sums are taken over all map grid * points near the relevant atoms. The radius for including grid * points in the calculation should also be given in * _struct_mon_details.RSR. * * Ref: Branden, C.-I. & Jones, T. A. (1990). Nature (London), 343, * 687-689. * @return FloatColumn */ public FloatColumn getRSRPhos() { return delegate.getColumn("RSR_phos", DelegatingFloatColumn::new); } /** * The real-space residual RSR, as described by Branden & Jones * (1990), evaluated over all atoms in the sugar moiety of the * nucleic acid monomer. * * sum|p~obs~ - p~calc~| * RSR = --------------------- * sum|p~obs~ + p~calc~| * * p~obs~ = the density in an 'experimental' map * p~calc~ = the density in a 'calculated' map * * sum is taken over the specified grid points * * Details of how these maps were calculated should be given * in _struct_mon_details.RSR. The sums are taken over all map grid * points near the relevant atoms. The radius for including grid * points in the calculation should also be given in * _struct_mon_details.RSR. * * Ref: Branden, C.-I. & Jones, T. A. (1990). Nature (London), 343, * 687-689. * @return FloatColumn */ public FloatColumn getRSRSugar() { return delegate.getColumn("RSR_sugar", DelegatingFloatColumn::new); } /** * The value in degrees of the sugar torsion angle tau0 * (C4'-O4'-C1'-C2'). * @return FloatColumn */ public FloatColumn getTau0() { return delegate.getColumn("tau0", DelegatingFloatColumn::new); } /** * The value in degrees of the sugar torsion angle tau1 * (O4'-C1'-C2'-C3'). * @return FloatColumn */ public FloatColumn getTau1() { return delegate.getColumn("tau1", DelegatingFloatColumn::new); } /** * The value in degrees of the sugar torsion angle tau2 * (C1'-C2'-C3'-C4'). * @return FloatColumn */ public FloatColumn getTau2() { return delegate.getColumn("tau2", DelegatingFloatColumn::new); } /** * The value in degrees of the sugar torsion angle tau3 * (C2'-C3'-C4'-O4'). * @return FloatColumn */ public FloatColumn getTau3() { return delegate.getColumn("tau3", DelegatingFloatColumn::new); } /** * The value in degrees of the sugar torsion angle tau4 * (C3'-C4'-O4'-C1'). * @return FloatColumn */ public FloatColumn getTau4() { return delegate.getColumn("tau4", DelegatingFloatColumn::new); } /** * The maximum amplitude of puckering. This is derived from the * pseudorotation value P and the torsion angles in the ribose * ring. * * Tau2= Taum cosP * Tau3= Taum cos(P+144) * Tau4= Taum cos(P+288) * Tau0= Taum cos(P+ 72) * Tau1= Taum cos(P+216) * @return FloatColumn */ public FloatColumn getTaum() { return delegate.getColumn("taum", DelegatingFloatColumn::new); } /** * The value in degrees of the backbone torsion angle zeta * (C3'-O3'-P-O5'). * @return FloatColumn */ public FloatColumn getZeta() { return delegate.getColumn("zeta", DelegatingFloatColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/StructMonProt.java000066400000000000000000000344141476632315300312730ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the STRUCT_MON_PROT category record details about * structural properties of a protein when analyzed at the monomer * level. Analogous data items for nucleic acids are given in the * STRUCT_MON_NUCL category. For items where the value of the * property depends on the method employed to calculate it, * details of the method of calculation are given using data items * in the STRUCT_MON_DETAILS category. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class StructMonProt extends DelegatingCategory { public StructMonProt(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "chi1": return getChi1(); case "chi2": return getChi2(); case "chi3": return getChi3(); case "chi4": return getChi4(); case "chi5": return getChi5(); case "details": return getDetails(); case "label_alt_id": return getLabelAltId(); case "label_asym_id": return getLabelAsymId(); case "label_comp_id": return getLabelCompId(); case "label_seq_id": return getLabelSeqId(); case "auth_asym_id": return getAuthAsymId(); case "auth_comp_id": return getAuthCompId(); case "auth_seq_id": return getAuthSeqId(); case "RSCC_all": return getRSCCAll(); case "RSCC_main": return getRSCCMain(); case "RSCC_side": return getRSCCSide(); case "RSR_all": return getRSRAll(); case "RSR_main": return getRSRMain(); case "RSR_side": return getRSRSide(); case "mean_B_all": return getMeanBAll(); case "mean_B_main": return getMeanBMain(); case "mean_B_side": return getMeanBSide(); case "omega": return getOmega(); case "phi": return getPhi(); case "psi": return getPsi(); default: return new DelegatingColumn(column); } } /** * The value in degrees of the side-chain torsion angle chi1, for * those residues containing such an angle. * @return FloatColumn */ public FloatColumn getChi1() { return delegate.getColumn("chi1", DelegatingFloatColumn::new); } /** * The value in degrees of the side-chain torsion angle chi2, for * those residues containing such an angle. * @return FloatColumn */ public FloatColumn getChi2() { return delegate.getColumn("chi2", DelegatingFloatColumn::new); } /** * The value in degrees of the side-chain torsion angle chi3, for * those residues containing such an angle. * @return FloatColumn */ public FloatColumn getChi3() { return delegate.getColumn("chi3", DelegatingFloatColumn::new); } /** * The value in degrees of the side-chain torsion angle chi4, for * those residues containing such an angle. * @return FloatColumn */ public FloatColumn getChi4() { return delegate.getColumn("chi4", DelegatingFloatColumn::new); } /** * The value in degrees of the side-chain torsion angle chi5, for * those residues containing such an angle. * @return FloatColumn */ public FloatColumn getChi5() { return delegate.getColumn("chi5", DelegatingFloatColumn::new); } /** * A description of special aspects of the residue, its * conformation, behaviour in refinement, or any other aspect that * requires annotation. * @return FloatColumn */ public FloatColumn getDetails() { return delegate.getColumn("details", DelegatingFloatColumn::new); } /** * A component of the identifier for the monomer. * * This data item is a pointer to _atom_sites_alt.id in the * ATOM_SITES_ALT category. * @return StrColumn */ public StrColumn getLabelAltId() { return delegate.getColumn("label_alt_id", DelegatingStrColumn::new); } /** * A component of the identifier for the monomer. * * This data item is a pointer to _atom_site.label_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getLabelAsymId() { return delegate.getColumn("label_asym_id", DelegatingStrColumn::new); } /** * A component of the identifier for the monomer. * * This data item is a pointer to _atom_site.label_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getLabelCompId() { return delegate.getColumn("label_comp_id", DelegatingStrColumn::new); } /** * A component of the identifier for the monomer. * * This data item is a pointer to _atom_site.label_seq_id in the * ATOM_SITE category. * @return IntColumn */ public IntColumn getLabelSeqId() { return delegate.getColumn("label_seq_id", DelegatingIntColumn::new); } /** * A component of the identifier for the monomer. * * This data item is a pointer to _atom_site.auth_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthAsymId() { return delegate.getColumn("auth_asym_id", DelegatingStrColumn::new); } /** * A component of the identifier for the monomer. * * This data item is a pointer to _atom_site.auth_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthCompId() { return delegate.getColumn("auth_comp_id", DelegatingStrColumn::new); } /** * A component of the identifier for the monomer. * * This data item is a pointer to _atom_site.auth_seq_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthSeqId() { return delegate.getColumn("auth_seq_id", DelegatingStrColumn::new); } /** * The real-space (linear) correlation coefficient RSCC, as * described by Jones et al. (1991), evaluated over all atoms * in the monomer. * * sum|p~obs~ - <p~obs~>| * sum|p~calc~ - <p~calc~>| * RSCC = ------------------------------------------------- * [ sum|p~obs~ - <p~obs~> |^2^ * * sum|p~calc~ - <p~calc~>|^2^ ]^1/2^ * * p~obs~ = the density in an 'experimental' map * p~calc~ = the density in a 'calculated' map * * sum is taken over the specified grid points * * Details of how these maps were calculated should be given * in _struct_mon_details.RSCC. < > indicates an average and the * sums are taken over all map grid points near the relevant atoms. * The radius for including grid points in the calculation should * also be given in _struct_mon_details.RSCC. * * Ref: Jones, T. A., Zou, J.-Y., Cowan, S. W. & Kjeldgaard, M. * (1991). Acta Cryst. A47, 110-119. * @return FloatColumn */ public FloatColumn getRSCCAll() { return delegate.getColumn("RSCC_all", DelegatingFloatColumn::new); } /** * The real-space (linear) correlation coefficient RSCC, as * described by Jones et al. (1991), evaluated over all atoms * in the main chain of the monomer. * * sum|p~obs~ - <p~obs~>| * sum|p~calc~ - <p~calc~>| * RSCC = ------------------------------------------------- * [ sum|p~obs~ - <p~obs~> |^2^ * * sum|p~calc~ - <p~calc~>|^2^ ]^1/2^ * * p~obs~ = the density in an 'experimental' map * p~calc~ = the density in a 'calculated' map * * sum is taken over the specified grid points * * Details of how these maps were calculated should be given * in _struct_mon_details.RSCC. < > indicates an average and the * sums are taken over all map grid points near the relevant atoms. * The radius for including grid points in the calculation should * also be given in _struct_mon_details.RSCC. * * Ref: Jones, T. A., Zou, J.-Y., Cowan, S. W. & Kjeldgaard, M. * (1991). Acta Cryst. A47, 110-119. * @return FloatColumn */ public FloatColumn getRSCCMain() { return delegate.getColumn("RSCC_main", DelegatingFloatColumn::new); } /** * The real-space (linear) correlation coefficient RSCC, as * described by Jones et al. (1991), evaluated over all atoms * in the side chain of the monomer. * * sum|p~obs~ - <p~obs~>| * sum|p~calc~ - <p~calc~>| * RSCC = ------------------------------------------------- * [ sum|p~obs~ - <p~obs~> |^2^ * * sum|p~calc~ - <p~calc~>|^2^ ]^1/2^ * * p~obs~ = the density in an 'experimental' map * p~calc~ = the density in a 'calculated' map * * sum is taken over the specified grid points * * Details of how these maps were calculated should be given * in _struct_mon_details.RSCC. < > indicates an average and the * sums are taken over all map grid points near the relevant atoms. * The radius for including grid points in the calculation should * also be given in _struct_mon_details.RSCC. * * Ref: Jones, T. A., Zou, J.-Y., Cowan, S. W. & Kjeldgaard, M. * (1991). Acta Cryst. A47, 110-119. * @return FloatColumn */ public FloatColumn getRSCCSide() { return delegate.getColumn("RSCC_side", DelegatingFloatColumn::new); } /** * The real-space residual RSR, as described by Branden & Jones * (1990), evaluated over all atoms in the monomer. * * sum|p~obs~ - p~calc~| * RSR = --------------------- * sum|p~obs~ + p~calc~| * * p~obs~ = the density in an 'experimental' map * p~calc~ = the density in a 'calculated' map * * sum is taken over the specified grid points * * Details of how these maps were calculated should be given * in _struct_mon_details.RSR. The sums are taken over all map grid * points near the relevant atoms. The radius for including grid * points in the calculation should also be given in * _struct_mon_details.RSR. * * Ref: Branden, C.-I. & Jones, T. A. (1990). Nature (London), 343, * 687-689. * @return FloatColumn */ public FloatColumn getRSRAll() { return delegate.getColumn("RSR_all", DelegatingFloatColumn::new); } /** * The real-space residual RSR, as described by Branden & Jones * (1990), evaluated over all atoms in the main chain of the * monomer. * * sum|p~obs~ - p~calc~| * RSR = --------------------- * sum|p~obs~ + p~calc~| * * p~obs~ = the density in an 'experimental' map * p~calc~ = the density in a 'calculated' map * * sum is taken over the specified grid points * * Details of how these maps were calculated should be given * in _struct_mon_details.RSR. The sums are taken over all map grid * points near the relevant atoms. The radius for including grid * points in the calculation should also be given in * _struct_mon_details.RSR. * * Ref: Branden, C.-I. & Jones, T. A. (1990). Nature (London), 343, * 687-689. * @return FloatColumn */ public FloatColumn getRSRMain() { return delegate.getColumn("RSR_main", DelegatingFloatColumn::new); } /** * The real-space residual RSR, as described by Branden & Jones * (1990), evaluated over all atoms in the side chain of the * monomer. * * sum|p~obs~ - p~calc~| * RSR = --------------------- * sum|p~obs~ + p~calc~| * * p~obs~ = the density in an 'experimental' map * p~calc~ = the density in a 'calculated' map * * sum is taken over the specified grid points * * Details of how these maps were calculated should be given * in _struct_mon_details.RSR. The sums are taken over all map grid * points near the relevant atoms. The radius for including grid * points in the calculation should also be given in * _struct_mon_details.RSR. * * Ref: Branden, C.-I. & Jones, T. A. (1990). Nature (London), 343, * 687-689. * @return FloatColumn */ public FloatColumn getRSRSide() { return delegate.getColumn("RSR_side", DelegatingFloatColumn::new); } /** * The mean value of the isotropic displacement parameter for all * atoms in the monomer. * @return FloatColumn */ public FloatColumn getMeanBAll() { return delegate.getColumn("mean_B_all", DelegatingFloatColumn::new); } /** * The mean value of the isotropic displacement parameter for atoms * in the main chain of the monomer. * @return FloatColumn */ public FloatColumn getMeanBMain() { return delegate.getColumn("mean_B_main", DelegatingFloatColumn::new); } /** * The mean value of the isotropic displacement parameter for atoms * in the side chain of the monomer. * @return FloatColumn */ public FloatColumn getMeanBSide() { return delegate.getColumn("mean_B_side", DelegatingFloatColumn::new); } /** * The value in degrees of the main-chain torsion angle omega. * @return FloatColumn */ public FloatColumn getOmega() { return delegate.getColumn("omega", DelegatingFloatColumn::new); } /** * The value in degrees of the main-chain torsion angle phi. * @return FloatColumn */ public FloatColumn getPhi() { return delegate.getColumn("phi", DelegatingFloatColumn::new); } /** * The value in degrees of the main-chain torsion angle psi. * @return FloatColumn */ public FloatColumn getPsi() { return delegate.getColumn("psi", DelegatingFloatColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/StructMonProtCis.java000066400000000000000000000164131476632315300317310ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the STRUCT_MON_PROT_CIS category identify * monomers that have been found to have the peptide bond in the cis * conformation. The criterion used to select residues to be * designated as containing cis peptide bonds is given in * _struct_mon_details.prot_cis. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class StructMonProtCis extends DelegatingCategory { public StructMonProtCis(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "label_alt_id": return getLabelAltId(); case "label_asym_id": return getLabelAsymId(); case "label_comp_id": return getLabelCompId(); case "label_seq_id": return getLabelSeqId(); case "auth_asym_id": return getAuthAsymId(); case "auth_comp_id": return getAuthCompId(); case "auth_seq_id": return getAuthSeqId(); case "pdbx_auth_asym_id_2": return getPdbxAuthAsymId2(); case "pdbx_auth_comp_id_2": return getPdbxAuthCompId2(); case "pdbx_auth_seq_id_2": return getPdbxAuthSeqId2(); case "pdbx_label_asym_id_2": return getPdbxLabelAsymId2(); case "pdbx_label_comp_id_2": return getPdbxLabelCompId2(); case "pdbx_label_seq_id_2": return getPdbxLabelSeqId2(); case "pdbx_PDB_ins_code": return getPdbxPDBInsCode(); case "pdbx_PDB_ins_code_2": return getPdbxPDBInsCode2(); case "pdbx_PDB_model_num": return getPdbxPDBModelNum(); case "pdbx_omega_angle": return getPdbxOmegaAngle(); case "pdbx_id": return getPdbxId(); case "pdbx_auth_ins_code": return getPdbxAuthInsCode(); case "pdbx_auth_ins_code_2": return getPdbxAuthInsCode2(); default: return new DelegatingColumn(column); } } /** * A component of the identifier for the monomer. * * This data item is a pointer to _atom_sites_alt.id in the * ATOM_SITES_ALT category. * @return StrColumn */ public StrColumn getLabelAltId() { return delegate.getColumn("label_alt_id", DelegatingStrColumn::new); } /** * A component of the identifier for the monomer. * * This data item is a pointer to _atom_site.label_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getLabelAsymId() { return delegate.getColumn("label_asym_id", DelegatingStrColumn::new); } /** * A component of the identifier for the monomer. * * This data item is a pointer to _atom_site.label_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getLabelCompId() { return delegate.getColumn("label_comp_id", DelegatingStrColumn::new); } /** * A component of the identifier for the monomer. * * This data item is a pointer to _atom_site.label_seq_id in the * ATOM_SITE category. * @return IntColumn */ public IntColumn getLabelSeqId() { return delegate.getColumn("label_seq_id", DelegatingIntColumn::new); } /** * A component of the identifier for the monomer. * * This data item is a pointer to _atom_site.auth_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthAsymId() { return delegate.getColumn("auth_asym_id", DelegatingStrColumn::new); } /** * A component of the identifier for the monomer. * * This data item is a pointer to _atom_site.auth_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthCompId() { return delegate.getColumn("auth_comp_id", DelegatingStrColumn::new); } /** * A component of the identifier for the monomer. * * This data item is a pointer to _atom_site.auth_seq_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthSeqId() { return delegate.getColumn("auth_seq_id", DelegatingStrColumn::new); } /** * Pointer to _atom_site.auth_asym_id. * @return StrColumn */ public StrColumn getPdbxAuthAsymId2() { return delegate.getColumn("pdbx_auth_asym_id_2", DelegatingStrColumn::new); } /** * Pointer to _atom_site.auth_comp_id. * @return StrColumn */ public StrColumn getPdbxAuthCompId2() { return delegate.getColumn("pdbx_auth_comp_id_2", DelegatingStrColumn::new); } /** * Pointer to _atom_site.auth_seq_id * @return StrColumn */ public StrColumn getPdbxAuthSeqId2() { return delegate.getColumn("pdbx_auth_seq_id_2", DelegatingStrColumn::new); } /** * Pointer to _atom_site.label_asym_id. * @return StrColumn */ public StrColumn getPdbxLabelAsymId2() { return delegate.getColumn("pdbx_label_asym_id_2", DelegatingStrColumn::new); } /** * Pointer to _atom_site.label_comp_id. * @return StrColumn */ public StrColumn getPdbxLabelCompId2() { return delegate.getColumn("pdbx_label_comp_id_2", DelegatingStrColumn::new); } /** * Pointer to _atom_site.label_seq_id * @return IntColumn */ public IntColumn getPdbxLabelSeqId2() { return delegate.getColumn("pdbx_label_seq_id_2", DelegatingIntColumn::new); } /** * Pointer to _atom_site.pdbx_PDB_ins_code * @return StrColumn */ public StrColumn getPdbxPDBInsCode() { return delegate.getColumn("pdbx_PDB_ins_code", DelegatingStrColumn::new); } /** * Pointer to _atom_site.pdbx_PDB_ins_code * @return StrColumn */ public StrColumn getPdbxPDBInsCode2() { return delegate.getColumn("pdbx_PDB_ins_code_2", DelegatingStrColumn::new); } /** * Pointer to _atom_site.pdbx_PDB_model_num * @return IntColumn */ public IntColumn getPdbxPDBModelNum() { return delegate.getColumn("pdbx_PDB_model_num", DelegatingIntColumn::new); } /** * omega torsion angle * @return StrColumn */ public StrColumn getPdbxOmegaAngle() { return delegate.getColumn("pdbx_omega_angle", DelegatingStrColumn::new); } /** * ordinal index * @return StrColumn */ public StrColumn getPdbxId() { return delegate.getColumn("pdbx_id", DelegatingStrColumn::new); } /** * PDB Insertion code * @return StrColumn */ public StrColumn getPdbxAuthInsCode() { return delegate.getColumn("pdbx_auth_ins_code", DelegatingStrColumn::new); } /** * PDB Insertion code * @return StrColumn */ public StrColumn getPdbxAuthInsCode2() { return delegate.getColumn("pdbx_auth_ins_code_2", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/StructNcsDom.java000066400000000000000000000037741476632315300310650ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the STRUCT_NCS_DOM category record information * about the domains in an ensemble of domains related by one or * more noncrystallographic symmetry operators. * * A domain need not correspond to a complete polypeptide chain; * it can be composed of one or more segments in a single chain, * or by segments from more than one chain. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class StructNcsDom extends DelegatingCategory { public StructNcsDom(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "details": return getDetails(); case "id": return getId(); case "pdbx_ens_id": return getPdbxEnsId(); default: return new DelegatingColumn(column); } } /** * A description of special aspects of the structural elements that * comprise a domain in an ensemble of domains related by * noncrystallographic symmetry. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } /** * The value of _struct_ncs_dom.id must uniquely identify a * record in the STRUCT_NCS_DOM list. * * Note that this item need not be a number; it can be any unique * identifier. * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * This is a unique identifier for a collection NCS related domains. * This references item '_struct_ncs_ens.id'. * @return StrColumn */ public StrColumn getPdbxEnsId() { return delegate.getColumn("pdbx_ens_id", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/StructNcsDomLim.java000066400000000000000000000170051476632315300315170ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the STRUCT_NCS_DOM_LIM category identify the * start and end points of polypeptide chain segments * that form all or part of a domain in an ensemble of domains * related by noncrystallographic symmetry. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class StructNcsDomLim extends DelegatingCategory { public StructNcsDomLim(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "beg_label_alt_id": return getBegLabelAltId(); case "beg_label_asym_id": return getBegLabelAsymId(); case "beg_label_comp_id": return getBegLabelCompId(); case "beg_label_seq_id": return getBegLabelSeqId(); case "beg_auth_asym_id": return getBegAuthAsymId(); case "beg_auth_comp_id": return getBegAuthCompId(); case "beg_auth_seq_id": return getBegAuthSeqId(); case "dom_id": return getDomId(); case "end_label_alt_id": return getEndLabelAltId(); case "end_label_asym_id": return getEndLabelAsymId(); case "end_label_comp_id": return getEndLabelCompId(); case "end_label_seq_id": return getEndLabelSeqId(); case "end_auth_asym_id": return getEndAuthAsymId(); case "end_auth_comp_id": return getEndAuthCompId(); case "end_auth_seq_id": return getEndAuthSeqId(); case "selection_details": return getSelectionDetails(); case "pdbx_component_id": return getPdbxComponentId(); case "pdbx_refine_code": return getPdbxRefineCode(); case "pdbx_ens_id": return getPdbxEnsId(); default: return new DelegatingColumn(column); } } /** * A component of the identifier for the monomer at which this * segment of the domain begins. * @return StrColumn */ public StrColumn getBegLabelAltId() { return delegate.getColumn("beg_label_alt_id", DelegatingStrColumn::new); } /** * A component of the identifier for the monomer at which this * segment of the domain begins. * * This data item is a pointer to _struct_asym.id in the * STRUCT_ASYM category. * @return StrColumn */ public StrColumn getBegLabelAsymId() { return delegate.getColumn("beg_label_asym_id", DelegatingStrColumn::new); } /** * A component of the identifier for the monomer at which this * segment of the domain begins. * @return StrColumn */ public StrColumn getBegLabelCompId() { return delegate.getColumn("beg_label_comp_id", DelegatingStrColumn::new); } /** * A component of the identifier for the monomer at which this * segment of the domain begins. * @return IntColumn */ public IntColumn getBegLabelSeqId() { return delegate.getColumn("beg_label_seq_id", DelegatingIntColumn::new); } /** * A component of the identifier for the monomer at which this * segment of the domain begins. * @return StrColumn */ public StrColumn getBegAuthAsymId() { return delegate.getColumn("beg_auth_asym_id", DelegatingStrColumn::new); } /** * A component of the identifier for the monomer at which this * segment of the domain begins. * @return StrColumn */ public StrColumn getBegAuthCompId() { return delegate.getColumn("beg_auth_comp_id", DelegatingStrColumn::new); } /** * A component of the identifier for the monomer at which this * segment of the domain begins. * * This data item is a pointer to _atom_site.auth_seq_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getBegAuthSeqId() { return delegate.getColumn("beg_auth_seq_id", DelegatingStrColumn::new); } /** * This data item is a pointer to _struct_ncs_dom.id in the * STRUCT_NCS_DOM category. * @return StrColumn */ public StrColumn getDomId() { return delegate.getColumn("dom_id", DelegatingStrColumn::new); } /** * A component of the identifier for the monomer at which this * segment of the domain ends. * @return StrColumn */ public StrColumn getEndLabelAltId() { return delegate.getColumn("end_label_alt_id", DelegatingStrColumn::new); } /** * A component of the identifier for the monomer at which this * segment of the domain ends. * * This data item is a pointer to _struct_asym.id in the * STRUCT_ASYM category. * @return StrColumn */ public StrColumn getEndLabelAsymId() { return delegate.getColumn("end_label_asym_id", DelegatingStrColumn::new); } /** * A component of the identifier for the monomer at which this * segment of the domain ends. * @return StrColumn */ public StrColumn getEndLabelCompId() { return delegate.getColumn("end_label_comp_id", DelegatingStrColumn::new); } /** * A component of the identifier for the monomer at which this * segment of the domain ends. * @return IntColumn */ public IntColumn getEndLabelSeqId() { return delegate.getColumn("end_label_seq_id", DelegatingIntColumn::new); } /** * A component of the identifier for the monomer at which this * segment of the domain ends. * @return StrColumn */ public StrColumn getEndAuthAsymId() { return delegate.getColumn("end_auth_asym_id", DelegatingStrColumn::new); } /** * A component of the identifier for the monomer at which this * segment of the domain ends. * @return StrColumn */ public StrColumn getEndAuthCompId() { return delegate.getColumn("end_auth_comp_id", DelegatingStrColumn::new); } /** * A component of the identifier for the monomer at which this * segment of the domain ends. * @return StrColumn */ public StrColumn getEndAuthSeqId() { return delegate.getColumn("end_auth_seq_id", DelegatingStrColumn::new); } /** * A text description of the selection of residues that * correspond to this domain. * @return StrColumn */ public StrColumn getSelectionDetails() { return delegate.getColumn("selection_details", DelegatingStrColumn::new); } /** * Record number of the NCS domain limit assignment. * @return IntColumn */ public IntColumn getPdbxComponentId() { return delegate.getColumn("pdbx_component_id", DelegatingIntColumn::new); } /** * record the refinement code number (from CCP4.) * @return FloatColumn */ public FloatColumn getPdbxRefineCode() { return delegate.getColumn("pdbx_refine_code", DelegatingFloatColumn::new); } /** * This is a unique identifier for a collection NCS related domains. * This references item '_struct_ncs_dom.pdbx_ens_id'. * @return StrColumn */ public StrColumn getPdbxEnsId() { return delegate.getColumn("pdbx_ens_id", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/StructNcsEns.java000066400000000000000000000037721476632315300310710ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the STRUCT_NCS_ENS category record information * about ensembles of domains related by noncrystallographic * symmetry. The point group of the ensemble when taken as a * whole may be specified, as well as any special aspects of the * ensemble that require description. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class StructNcsEns extends DelegatingCategory { public StructNcsEns(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "details": return getDetails(); case "id": return getId(); case "point_group": return getPointGroup(); default: return new DelegatingColumn(column); } } /** * A description of special aspects of the ensemble. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } /** * The value of _struct_ncs_ens.id must uniquely identify a * record in the STRUCT_NCS_ENS list. * * Note that this item need not be a number; it can be any unique * identifier. * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * The point group of the ensemble of structural elements related by * one or more noncrystallographic symmetry operations. The * relationships need not be precise; this data item is intended * to give a rough description of the noncrystallographic symmetry * relationships. * @return StrColumn */ public StrColumn getPointGroup() { return delegate.getColumn("point_group", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/StructNcsEnsGen.java000066400000000000000000000042131476632315300315120ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the STRUCT_NCS_ENS_GEN category list domains * related by a noncrystallographic symmetry operation and * identify the operator. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class StructNcsEnsGen extends DelegatingCategory { public StructNcsEnsGen(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "dom_id_1": return getDomId1(); case "dom_id_2": return getDomId2(); case "ens_id": return getEnsId(); case "oper_id": return getOperId(); default: return new DelegatingColumn(column); } } /** * The identifier for the domain that will remain unchanged by the * transformation operator. * * This data item is a pointer to _struct_ncs_dom.id in the * STRUCT_NCS_DOM category. * @return StrColumn */ public StrColumn getDomId1() { return delegate.getColumn("dom_id_1", DelegatingStrColumn::new); } /** * The identifier for the domain that will be transformed by * application of the transformation operator. * * This data item is a pointer to _struct_ncs_dom.id in the * STRUCT_NCS_DOM category. * @return StrColumn */ public StrColumn getDomId2() { return delegate.getColumn("dom_id_2", DelegatingStrColumn::new); } /** * This data item is a pointer to _struct_ncs_ens.id in the * STRUCT_NCS_ENS category. * @return StrColumn */ public StrColumn getEnsId() { return delegate.getColumn("ens_id", DelegatingStrColumn::new); } /** * This data item is a pointer to _struct_ncs_oper.id in the * STRUCT_NCS_OPER category. * @return IntColumn */ public IntColumn getOperId() { return delegate.getColumn("oper_id", DelegatingIntColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/StructNcsOper.java000066400000000000000000000137531476632315300312510ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the STRUCT_NCS_OPER category describe the * noncrystallographic symmetry operations. * * Each operator is specified as a matrix and a subsequent * translation vector. Operators need not represent proper * rotations. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class StructNcsOper extends DelegatingCategory { public StructNcsOper(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "code": return getCode(); case "details": return getDetails(); case "id": return getId(); case "matrix[1][1]": return getMatrix11(); case "matrix[1][2]": return getMatrix12(); case "matrix[1][3]": return getMatrix13(); case "matrix[2][1]": return getMatrix21(); case "matrix[2][2]": return getMatrix22(); case "matrix[2][3]": return getMatrix23(); case "matrix[3][1]": return getMatrix31(); case "matrix[3][2]": return getMatrix32(); case "matrix[3][3]": return getMatrix33(); case "vector[1]": return getVector1(); case "vector[2]": return getVector2(); case "vector[3]": return getVector3(); default: return new DelegatingColumn(column); } } /** * A code to indicate whether this operator describes a * relationship between coordinates all of which are given in the * data block (in which case the value of code is 'given'), or * whether the operator is used to generate new coordinates from * those that are given in the data block (in which case the value * of code is 'generate'). * @return StrColumn */ public StrColumn getCode() { return delegate.getColumn("code", DelegatingStrColumn::new); } /** * A description of special aspects of the noncrystallographic * symmetry operator. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } /** * The value of _struct_ncs_oper.id must uniquely identify a * record in the STRUCT_NCS_OPER list. * * Note that for PDB _struct_ncs_oper.id must be a number. * @return IntColumn */ public IntColumn getId() { return delegate.getColumn("id", DelegatingIntColumn::new); } /** * The elements of the 3x3 matrix component of a * noncrystallographic symmetry operation. * @return FloatColumn */ public FloatColumn getMatrix11() { return delegate.getColumn("matrix[1][1]", DelegatingFloatColumn::new); } /** * The elements of the 3x3 matrix component of a * noncrystallographic symmetry operation. * @return FloatColumn */ public FloatColumn getMatrix12() { return delegate.getColumn("matrix[1][2]", DelegatingFloatColumn::new); } /** * The elements of the 3x3 matrix component of a * noncrystallographic symmetry operation. * @return FloatColumn */ public FloatColumn getMatrix13() { return delegate.getColumn("matrix[1][3]", DelegatingFloatColumn::new); } /** * The elements of the 3x3 matrix component of a * noncrystallographic symmetry operation. * @return FloatColumn */ public FloatColumn getMatrix21() { return delegate.getColumn("matrix[2][1]", DelegatingFloatColumn::new); } /** * The elements of the 3x3 matrix component of a * noncrystallographic symmetry operation. * @return FloatColumn */ public FloatColumn getMatrix22() { return delegate.getColumn("matrix[2][2]", DelegatingFloatColumn::new); } /** * The elements of the 3x3 matrix component of a * noncrystallographic symmetry operation. * @return FloatColumn */ public FloatColumn getMatrix23() { return delegate.getColumn("matrix[2][3]", DelegatingFloatColumn::new); } /** * The elements of the 3x3 matrix component of a * noncrystallographic symmetry operation. * @return FloatColumn */ public FloatColumn getMatrix31() { return delegate.getColumn("matrix[3][1]", DelegatingFloatColumn::new); } /** * The elements of the 3x3 matrix component of a * noncrystallographic symmetry operation. * @return FloatColumn */ public FloatColumn getMatrix32() { return delegate.getColumn("matrix[3][2]", DelegatingFloatColumn::new); } /** * The elements of the 3x3 matrix component of a * noncrystallographic symmetry operation. * @return FloatColumn */ public FloatColumn getMatrix33() { return delegate.getColumn("matrix[3][3]", DelegatingFloatColumn::new); } /** * The elements of the three-element vector component of a * noncrystallographic symmetry operation. * @return FloatColumn */ public FloatColumn getVector1() { return delegate.getColumn("vector[1]", DelegatingFloatColumn::new); } /** * The elements of the three-element vector component of a * noncrystallographic symmetry operation. * @return FloatColumn */ public FloatColumn getVector2() { return delegate.getColumn("vector[2]", DelegatingFloatColumn::new); } /** * The elements of the three-element vector component of a * noncrystallographic symmetry operation. * @return FloatColumn */ public FloatColumn getVector3() { return delegate.getColumn("vector[3]", DelegatingFloatColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/StructRef.java000066400000000000000000000154711476632315300304130ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the STRUCT_REF category allow the author of a * data block to relate the entities or biological units * described in the data block to information archived in external * databases. * * For references to the sequence of a polymer, the value of * the data item _struct_ref.seq_align is used to indicate * whether the correspondence between the sequence of the entity * or biological unit in the data block and the sequence in the * referenced database entry is 'complete' or 'partial'. If * this value is 'partial', the region (or regions) of the * alignment may be delimited using data items in the * STRUCT_REF_SEQ category. * * Similarly, the value of _struct_ref.seq_dif is used to indicate * whether the two sequences contain point differences. If the * value is 'yes', the differences may be identified and annotated * using data items in the STRUCT_REF_SEQ_DIF category. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class StructRef extends DelegatingCategory { public StructRef(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "biol_id": return getBiolId(); case "db_code": return getDbCode(); case "db_name": return getDbName(); case "details": return getDetails(); case "entity_id": return getEntityId(); case "id": return getId(); case "seq_align": return getSeqAlign(); case "seq_dif": return getSeqDif(); case "pdbx_db_accession": return getPdbxDbAccession(); case "pdbx_db_isoform": return getPdbxDbIsoform(); case "pdbx_seq_one_letter_code": return getPdbxSeqOneLetterCode(); case "pdbx_align_begin": return getPdbxAlignBegin(); case "pdbx_align_end": return getPdbxAlignEnd(); default: return new DelegatingColumn(column); } } /** * This data item is a pointer to _struct_biol.id in the * STRUCT_BIOL category. * @return StrColumn */ public StrColumn getBiolId() { return delegate.getColumn("biol_id", DelegatingStrColumn::new); } /** * The code for this entity or biological unit or for a closely * related entity or biological unit in the named database. * @return StrColumn */ public StrColumn getDbCode() { return delegate.getColumn("db_code", DelegatingStrColumn::new); } /** * The name of the database containing reference information about * this entity or biological unit. * @return StrColumn */ public StrColumn getDbName() { return delegate.getColumn("db_name", DelegatingStrColumn::new); } /** * A description of special aspects of the relationship between * the entity or biological unit described in the data block and * that in the referenced database entry. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } /** * This data item is a pointer to _entity.id in the ENTITY category. * @return StrColumn */ public StrColumn getEntityId() { return delegate.getColumn("entity_id", DelegatingStrColumn::new); } /** * The value of _struct_ref.id must uniquely identify a record * in the STRUCT_REF list. * * Note that this item need not be a number; it can be any unique * identifier. * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * A flag to indicate the scope of the alignment between the * sequence of the entity or biological unit described in the data * block and that in the referenced database entry. 'entire' * indicates that alignment spans the entire length of both * sequences (although point differences may occur and can be * annotated using the data items in the STRUCT_REF_SEQ_DIF * category). 'partial' indicates a partial alignment. The region * (or regions) of the alignment may be delimited using data items * in the STRUCT_REF_SEQ category. This data item may also take * the value '.', indicating that the reference is not to a * sequence. * @return StrColumn */ public StrColumn getSeqAlign() { return delegate.getColumn("seq_align", DelegatingStrColumn::new); } /** * A flag to indicate the presence ('yes') or absence ('no') of * point differences between the sequence of the entity or * biological unit described in the data block and that in * the referenced database entry. This data item may also * take the value '.', indicating that the reference is not to a * sequence. * @return StrColumn */ public StrColumn getSeqDif() { return delegate.getColumn("seq_dif", DelegatingStrColumn::new); } /** * Accession code assigned by the reference database. * @return StrColumn */ public StrColumn getPdbxDbAccession() { return delegate.getColumn("pdbx_db_accession", DelegatingStrColumn::new); } /** * Database code assigned by the reference database for a sequence isoform. An isoform sequence is an * alternative protein sequence that can be generated from the same gene by a single or by a combination of * biological events such as: alternative promoter usage, alternative splicing, alternative initiation * and ribosomal frameshifting. * @return StrColumn */ public StrColumn getPdbxDbIsoform() { return delegate.getColumn("pdbx_db_isoform", DelegatingStrColumn::new); } /** * Database chemical sequence expressed as string of one-letter * amino acid codes. * @return StrColumn */ public StrColumn getPdbxSeqOneLetterCode() { return delegate.getColumn("pdbx_seq_one_letter_code", DelegatingStrColumn::new); } /** * Beginning index in the chemical sequence from the * reference database. * @return StrColumn */ public StrColumn getPdbxAlignBegin() { return delegate.getColumn("pdbx_align_begin", DelegatingStrColumn::new); } /** * Ending index in the chemical sequence from the * reference database. * @return StrColumn */ public StrColumn getPdbxAlignEnd() { return delegate.getColumn("pdbx_align_end", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/StructRefSeq.java000066400000000000000000000144361476632315300310640ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the STRUCT_REF_SEQ category provide a mechanism * for indicating and annotating a region (or regions) of alignment * between the sequence of an entity or biological unit described * in the data block and the sequence in the referenced database * entry. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class StructRefSeq extends DelegatingCategory { public StructRefSeq(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "align_id": return getAlignId(); case "db_align_beg": return getDbAlignBeg(); case "db_align_end": return getDbAlignEnd(); case "details": return getDetails(); case "ref_id": return getRefId(); case "seq_align_beg": return getSeqAlignBeg(); case "seq_align_end": return getSeqAlignEnd(); case "pdbx_strand_id": return getPdbxStrandId(); case "pdbx_db_accession": return getPdbxDbAccession(); case "pdbx_db_align_beg_ins_code": return getPdbxDbAlignBegInsCode(); case "pdbx_db_align_end_ins_code": return getPdbxDbAlignEndInsCode(); case "pdbx_PDB_id_code": return getPdbxPDBIdCode(); case "pdbx_auth_seq_align_beg": return getPdbxAuthSeqAlignBeg(); case "pdbx_auth_seq_align_end": return getPdbxAuthSeqAlignEnd(); case "pdbx_seq_align_beg_ins_code": return getPdbxSeqAlignBegInsCode(); case "pdbx_seq_align_end_ins_code": return getPdbxSeqAlignEndInsCode(); default: return new DelegatingColumn(column); } } /** * The value of _struct_ref_seq.align_id must uniquely identify a * record in the STRUCT_REF_SEQ list. * * Note that this item need not be a number; it can be any unique * identifier. * @return StrColumn */ public StrColumn getAlignId() { return delegate.getColumn("align_id", DelegatingStrColumn::new); } /** * The sequence position in the referenced database entry * at which the alignment begins. * @return IntColumn */ public IntColumn getDbAlignBeg() { return delegate.getColumn("db_align_beg", DelegatingIntColumn::new); } /** * The sequence position in the referenced database entry * at which the alignment ends. * @return IntColumn */ public IntColumn getDbAlignEnd() { return delegate.getColumn("db_align_end", DelegatingIntColumn::new); } /** * A description of special aspects of the sequence alignment. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } /** * This data item is a pointer to _struct_ref.id in the * STRUCT_REF category. * @return StrColumn */ public StrColumn getRefId() { return delegate.getColumn("ref_id", DelegatingStrColumn::new); } /** * The sequence position in the entity or biological unit described * in the data block at which the alignment begins. * * This data item is a pointer to _entity_poly_seq.num in the * ENTITY_POLY_SEQ category. * @return IntColumn */ public IntColumn getSeqAlignBeg() { return delegate.getColumn("seq_align_beg", DelegatingIntColumn::new); } /** * The sequence position in the entity or biological unit described * in the data block at which the alignment ends. * * This data item is a pointer to _entity_poly_seq.num in the * ENTITY_POLY_SEQ category. * @return IntColumn */ public IntColumn getSeqAlignEnd() { return delegate.getColumn("seq_align_end", DelegatingIntColumn::new); } /** * The PDB strand/chain ID . * @return StrColumn */ public StrColumn getPdbxStrandId() { return delegate.getColumn("pdbx_strand_id", DelegatingStrColumn::new); } /** * Accession code of the reference database. * @return StrColumn */ public StrColumn getPdbxDbAccession() { return delegate.getColumn("pdbx_db_accession", DelegatingStrColumn::new); } /** * Initial insertion code of the sequence segment of the * reference database. * @return StrColumn */ public StrColumn getPdbxDbAlignBegInsCode() { return delegate.getColumn("pdbx_db_align_beg_ins_code", DelegatingStrColumn::new); } /** * Ending insertion code of the sequence segment of the * reference database. * @return StrColumn */ public StrColumn getPdbxDbAlignEndInsCode() { return delegate.getColumn("pdbx_db_align_end_ins_code", DelegatingStrColumn::new); } /** * The PDB code of the structure. * @return StrColumn */ public StrColumn getPdbxPDBIdCode() { return delegate.getColumn("pdbx_PDB_id_code", DelegatingStrColumn::new); } /** * Initial position in the PDB sequence segment. * @return StrColumn */ public StrColumn getPdbxAuthSeqAlignBeg() { return delegate.getColumn("pdbx_auth_seq_align_beg", DelegatingStrColumn::new); } /** * Ending position in the PDB sequence segment * @return StrColumn */ public StrColumn getPdbxAuthSeqAlignEnd() { return delegate.getColumn("pdbx_auth_seq_align_end", DelegatingStrColumn::new); } /** * Initial insertion code of the PDB sequence segment. * @return StrColumn */ public StrColumn getPdbxSeqAlignBegInsCode() { return delegate.getColumn("pdbx_seq_align_beg_ins_code", DelegatingStrColumn::new); } /** * Ending insertion code of the sequence segment * @return StrColumn */ public StrColumn getPdbxSeqAlignEndInsCode() { return delegate.getColumn("pdbx_seq_align_end_ins_code", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/StructRefSeqDif.java000066400000000000000000000117371476632315300315100ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the STRUCT_REF_SEQ_DIF category provide a * mechanism for indicating and annotating point differences * between the sequence of the entity or biological unit described * in the data block and the sequence of the referenced database * entry. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class StructRefSeqDif extends DelegatingCategory { public StructRefSeqDif(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "align_id": return getAlignId(); case "db_mon_id": return getDbMonId(); case "details": return getDetails(); case "mon_id": return getMonId(); case "seq_num": return getSeqNum(); case "pdbx_pdb_id_code": return getPdbxPdbIdCode(); case "pdbx_pdb_strand_id": return getPdbxPdbStrandId(); case "pdbx_pdb_ins_code": return getPdbxPdbInsCode(); case "pdbx_auth_seq_num": return getPdbxAuthSeqNum(); case "pdbx_seq_db_name": return getPdbxSeqDbName(); case "pdbx_seq_db_accession_code": return getPdbxSeqDbAccessionCode(); case "pdbx_seq_db_seq_num": return getPdbxSeqDbSeqNum(); case "pdbx_ordinal": return getPdbxOrdinal(); default: return new DelegatingColumn(column); } } /** * This data item is a pointer to _struct_ref_seq.align_id in * the STRUCT_REF_SEQ category. * @return StrColumn */ public StrColumn getAlignId() { return delegate.getColumn("align_id", DelegatingStrColumn::new); } /** * The monomer type found at this position in the referenced * database entry. * * This data item is a pointer to _chem_comp.id in the CHEM_COMP * category. * @return StrColumn */ public StrColumn getDbMonId() { return delegate.getColumn("db_mon_id", DelegatingStrColumn::new); } /** * A description of special aspects of the point differences * between the sequence of the entity or biological unit described * in the data block and that in the referenced database entry. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } /** * The monomer type found at this position in the sequence of * the entity or biological unit described in this data block. * * This data item is a pointer to _chem_comp.id in the CHEM_COMP * category. * @return StrColumn */ public StrColumn getMonId() { return delegate.getColumn("mon_id", DelegatingStrColumn::new); } /** * This data item is a pointer to _entity_poly_seq.num in the * ENTITY_POLY_SEQ category. * @return IntColumn */ public IntColumn getSeqNum() { return delegate.getColumn("seq_num", DelegatingIntColumn::new); } /** * The PDB ID code. * @return StrColumn */ public StrColumn getPdbxPdbIdCode() { return delegate.getColumn("pdbx_pdb_id_code", DelegatingStrColumn::new); } /** * PDB strand/chain id. * @return StrColumn */ public StrColumn getPdbxPdbStrandId() { return delegate.getColumn("pdbx_pdb_strand_id", DelegatingStrColumn::new); } /** * Insertion code in PDB sequence * @return StrColumn */ public StrColumn getPdbxPdbInsCode() { return delegate.getColumn("pdbx_pdb_ins_code", DelegatingStrColumn::new); } /** * The PDB sequence residue number. * @return StrColumn */ public StrColumn getPdbxAuthSeqNum() { return delegate.getColumn("pdbx_auth_seq_num", DelegatingStrColumn::new); } /** * Sequence database name. * @return StrColumn */ public StrColumn getPdbxSeqDbName() { return delegate.getColumn("pdbx_seq_db_name", DelegatingStrColumn::new); } /** * Sequence database accession number. * @return StrColumn */ public StrColumn getPdbxSeqDbAccessionCode() { return delegate.getColumn("pdbx_seq_db_accession_code", DelegatingStrColumn::new); } /** * Sequence database sequence number. * @return StrColumn */ public StrColumn getPdbxSeqDbSeqNum() { return delegate.getColumn("pdbx_seq_db_seq_num", DelegatingStrColumn::new); } /** * A synthetic integer primary key for this category. * @return IntColumn */ public IntColumn getPdbxOrdinal() { return delegate.getColumn("pdbx_ordinal", DelegatingIntColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/StructSheet.java000066400000000000000000000041531476632315300307420ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the STRUCT_SHEET category record details about * the beta-sheets. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class StructSheet extends DelegatingCategory { public StructSheet(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "details": return getDetails(); case "id": return getId(); case "number_strands": return getNumberStrands(); case "type": return getType(); default: return new DelegatingColumn(column); } } /** * A description of special aspects of the beta-sheet. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } /** * The value of _struct_sheet.id must uniquely identify a record in * the STRUCT_SHEET list. * * Note that this item need not be a number; it can be any unique * identifier. * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * The number of strands in the sheet. If a given range of residues * bulges out from the strands, it is still counted as one strand. * If a strand is composed of two different regions of polypeptide, * it is still counted as one strand, as long as the proper hydrogen- * bonding connections are made to adjacent strands. * @return IntColumn */ public IntColumn getNumberStrands() { return delegate.getColumn("number_strands", DelegatingIntColumn::new); } /** * A simple descriptor for the type of the sheet. * @return StrColumn */ public StrColumn getType() { return delegate.getColumn("type", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/StructSheetHbond.java000066400000000000000000000372401476632315300317200ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the STRUCT_SHEET_HBOND category record details * about the hydrogen bonding between residue ranges in a beta- * sheet. It is necessary to treat hydrogen bonding independently * of the designation of ranges, because the hydrogen bonding may * begin in different places for the interactions of a given strand * with the one preceding it and the one following it in the sheet. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class StructSheetHbond extends DelegatingCategory { public StructSheetHbond(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "range_1_beg_label_atom_id": return getRange1BegLabelAtomId(); case "range_1_beg_label_seq_id": return getRange1BegLabelSeqId(); case "range_1_end_label_atom_id": return getRange1EndLabelAtomId(); case "range_1_end_label_seq_id": return getRange1EndLabelSeqId(); case "range_2_beg_label_atom_id": return getRange2BegLabelAtomId(); case "range_2_beg_label_seq_id": return getRange2BegLabelSeqId(); case "range_2_end_label_atom_id": return getRange2EndLabelAtomId(); case "range_2_end_label_seq_id": return getRange2EndLabelSeqId(); case "range_1_beg_auth_atom_id": return getRange1BegAuthAtomId(); case "range_1_beg_auth_seq_id": return getRange1BegAuthSeqId(); case "range_1_end_auth_atom_id": return getRange1EndAuthAtomId(); case "range_1_end_auth_seq_id": return getRange1EndAuthSeqId(); case "range_2_beg_auth_atom_id": return getRange2BegAuthAtomId(); case "range_2_beg_auth_seq_id": return getRange2BegAuthSeqId(); case "range_2_end_auth_atom_id": return getRange2EndAuthAtomId(); case "range_2_end_auth_seq_id": return getRange2EndAuthSeqId(); case "range_id_1": return getRangeId1(); case "range_id_2": return getRangeId2(); case "sheet_id": return getSheetId(); case "pdbx_range_1_beg_auth_comp_id": return getPdbxRange1BegAuthCompId(); case "pdbx_range_1_beg_auth_asym_id": return getPdbxRange1BegAuthAsymId(); case "pdbx_range_1_end_auth_comp_id": return getPdbxRange1EndAuthCompId(); case "pdbx_range_1_end_auth_asym_id": return getPdbxRange1EndAuthAsymId(); case "pdbx_range_1_beg_label_comp_id": return getPdbxRange1BegLabelCompId(); case "pdbx_range_1_beg_label_asym_id": return getPdbxRange1BegLabelAsymId(); case "pdbx_range_1_beg_PDB_ins_code": return getPdbxRange1BegPDBInsCode(); case "pdbx_range_1_end_label_comp_id": return getPdbxRange1EndLabelCompId(); case "pdbx_range_1_end_label_asym_id": return getPdbxRange1EndLabelAsymId(); case "pdbx_range_1_end_PDB_ins_code": return getPdbxRange1EndPDBInsCode(); case "pdbx_range_2_beg_label_comp_id": return getPdbxRange2BegLabelCompId(); case "pdbx_range_2_beg_label_asym_id": return getPdbxRange2BegLabelAsymId(); case "pdbx_range_2_beg_PDB_ins_code": return getPdbxRange2BegPDBInsCode(); case "pdbx_range_2_end_label_comp_id": return getPdbxRange2EndLabelCompId(); case "pdbx_range_2_end_label_asym_id": return getPdbxRange2EndLabelAsymId(); case "pdbx_range_2_end_label_ins_code": return getPdbxRange2EndLabelInsCode(); default: return new DelegatingColumn(column); } } /** * A component of the identifier for the residue for the first * partner of the first hydrogen bond between two residue ranges * in a sheet. * * This data item is a pointer to _atom_site.label_atom_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getRange1BegLabelAtomId() { return delegate.getColumn("range_1_beg_label_atom_id", DelegatingStrColumn::new); } /** * A component of the identifier for the residue for the first * partner of the first hydrogen bond between two residue ranges * in a sheet. * * This data item is a pointer to _atom_site.label_seq_id in the * ATOM_SITE category. * @return IntColumn */ public IntColumn getRange1BegLabelSeqId() { return delegate.getColumn("range_1_beg_label_seq_id", DelegatingIntColumn::new); } /** * A component of the identifier for the residue for the first * partner of the last hydrogen bond between two residue ranges in * a sheet. * * This data item is a pointer to _atom_site.label_atom_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getRange1EndLabelAtomId() { return delegate.getColumn("range_1_end_label_atom_id", DelegatingStrColumn::new); } /** * A component of the identifier for the residue for the first * partner of the last hydrogen bond between two residue ranges in * a sheet. * * This data item is a pointer to _atom_site.label_seq_id in the * ATOM_SITE category. * @return IntColumn */ public IntColumn getRange1EndLabelSeqId() { return delegate.getColumn("range_1_end_label_seq_id", DelegatingIntColumn::new); } /** * A component of the identifier for the residue for the second * partner of the first hydrogen bond between two residue ranges * in a sheet. * * This data item is a pointer to _atom_site.label_atom_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getRange2BegLabelAtomId() { return delegate.getColumn("range_2_beg_label_atom_id", DelegatingStrColumn::new); } /** * A component of the identifier for the residue for the second * partner of the first hydrogen bond between two residue ranges * in a sheet. * * This data item is a pointer to _atom_site.label_seq_id in the * ATOM_SITE category. * @return IntColumn */ public IntColumn getRange2BegLabelSeqId() { return delegate.getColumn("range_2_beg_label_seq_id", DelegatingIntColumn::new); } /** * A component of the identifier for the residue for the second * partner of the last hydrogen bond between two residue ranges in * a sheet. * * This data item is a pointer to _atom_site.label_atom_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getRange2EndLabelAtomId() { return delegate.getColumn("range_2_end_label_atom_id", DelegatingStrColumn::new); } /** * A component of the identifier for the residue for the second * partner of the last hydrogen bond between two residue ranges in * a sheet. * * This data item is a pointer to _atom_site.label_seq_id in the * ATOM_SITE category. * @return IntColumn */ public IntColumn getRange2EndLabelSeqId() { return delegate.getColumn("range_2_end_label_seq_id", DelegatingIntColumn::new); } /** * A component of the identifier for the residue for the first * partner of the first hydrogen bond between two residue ranges * in a sheet. * * This data item is a pointer to _atom_site.auth_atom_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getRange1BegAuthAtomId() { return delegate.getColumn("range_1_beg_auth_atom_id", DelegatingStrColumn::new); } /** * A component of the identifier for the residue for the first * partner of the first hydrogen bond between two residue ranges * in a sheet. * * This data item is a pointer to _atom_site.auth_seq_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getRange1BegAuthSeqId() { return delegate.getColumn("range_1_beg_auth_seq_id", DelegatingStrColumn::new); } /** * A component of the identifier for the residue for the first * partner of the last hydrogen bond between two residue ranges in * a sheet. * * This data item is a pointer to _atom_site.auth_atom_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getRange1EndAuthAtomId() { return delegate.getColumn("range_1_end_auth_atom_id", DelegatingStrColumn::new); } /** * A component of the identifier for the residue for the first * partner of the last hydrogen bond between two residue ranges in * a sheet. * * This data item is a pointer to _atom_site.auth_seq_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getRange1EndAuthSeqId() { return delegate.getColumn("range_1_end_auth_seq_id", DelegatingStrColumn::new); } /** * A component of the identifier for the residue for the second * partner of the first hydrogen bond between two residue ranges * in a sheet. * * This data item is a pointer to _atom_site.auth_atom_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getRange2BegAuthAtomId() { return delegate.getColumn("range_2_beg_auth_atom_id", DelegatingStrColumn::new); } /** * A component of the identifier for the residue for the second * partner of the first hydrogen bond between two residue ranges * in a sheet. * * This data item is a pointer to _atom_site.auth_seq_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getRange2BegAuthSeqId() { return delegate.getColumn("range_2_beg_auth_seq_id", DelegatingStrColumn::new); } /** * A component of the identifier for the residue for the second * partner of the last hydrogen bond between two residue ranges in * a sheet. * * This data item is a pointer to _atom_site.auth_atom_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getRange2EndAuthAtomId() { return delegate.getColumn("range_2_end_auth_atom_id", DelegatingStrColumn::new); } /** * A component of the identifier for the residue for the second * partner of the last hydrogen bond between two residue ranges in * a sheet. * * This data item is a pointer to _atom_site.auth_seq_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getRange2EndAuthSeqId() { return delegate.getColumn("range_2_end_auth_seq_id", DelegatingStrColumn::new); } /** * This data item is a pointer to _struct_sheet_range.id in * the STRUCT_SHEET_RANGE category. * @return StrColumn */ public StrColumn getRangeId1() { return delegate.getColumn("range_id_1", DelegatingStrColumn::new); } /** * This data item is a pointer to _struct_sheet_range.id in * the STRUCT_SHEET_RANGE category. * @return StrColumn */ public StrColumn getRangeId2() { return delegate.getColumn("range_id_2", DelegatingStrColumn::new); } /** * This data item is a pointer to _struct_sheet.id in the * STRUCT_SHEET category. * @return StrColumn */ public StrColumn getSheetId() { return delegate.getColumn("sheet_id", DelegatingStrColumn::new); } /** * Pointer to _atom_site.auth_comp_id * @return StrColumn */ public StrColumn getPdbxRange1BegAuthCompId() { return delegate.getColumn("pdbx_range_1_beg_auth_comp_id", DelegatingStrColumn::new); } /** * Pointer to _atom_site.auth_asym_id. * @return StrColumn */ public StrColumn getPdbxRange1BegAuthAsymId() { return delegate.getColumn("pdbx_range_1_beg_auth_asym_id", DelegatingStrColumn::new); } /** * Pointer to _atom_site.auth_comp_id. * @return StrColumn */ public StrColumn getPdbxRange1EndAuthCompId() { return delegate.getColumn("pdbx_range_1_end_auth_comp_id", DelegatingStrColumn::new); } /** * Pointer to _atom_site.auth_comp_id. * @return StrColumn */ public StrColumn getPdbxRange1EndAuthAsymId() { return delegate.getColumn("pdbx_range_1_end_auth_asym_id", DelegatingStrColumn::new); } /** * Pointer to _atom_site.label_comp_id * @return StrColumn */ public StrColumn getPdbxRange1BegLabelCompId() { return delegate.getColumn("pdbx_range_1_beg_label_comp_id", DelegatingStrColumn::new); } /** * Pointer to _atom_site.label_asym_id. * @return StrColumn */ public StrColumn getPdbxRange1BegLabelAsymId() { return delegate.getColumn("pdbx_range_1_beg_label_asym_id", DelegatingStrColumn::new); } /** * Pointer to _atom_site.pdbx_PDB_ins_code. * @return StrColumn */ public StrColumn getPdbxRange1BegPDBInsCode() { return delegate.getColumn("pdbx_range_1_beg_PDB_ins_code", DelegatingStrColumn::new); } /** * Pointer to _atom_site.label_comp_id. * @return StrColumn */ public StrColumn getPdbxRange1EndLabelCompId() { return delegate.getColumn("pdbx_range_1_end_label_comp_id", DelegatingStrColumn::new); } /** * Pointer to _atom_site.label_asym_id. * @return StrColumn */ public StrColumn getPdbxRange1EndLabelAsymId() { return delegate.getColumn("pdbx_range_1_end_label_asym_id", DelegatingStrColumn::new); } /** * Pointer to _atom_site.pdbx_PDB_ins_code. * @return StrColumn */ public StrColumn getPdbxRange1EndPDBInsCode() { return delegate.getColumn("pdbx_range_1_end_PDB_ins_code", DelegatingStrColumn::new); } /** * Pointer to _atom_site.label_comp_id. * @return StrColumn */ public StrColumn getPdbxRange2BegLabelCompId() { return delegate.getColumn("pdbx_range_2_beg_label_comp_id", DelegatingStrColumn::new); } /** * Pointer to _atom_site.label_asym_id. * @return StrColumn */ public StrColumn getPdbxRange2BegLabelAsymId() { return delegate.getColumn("pdbx_range_2_beg_label_asym_id", DelegatingStrColumn::new); } /** * Pointer to _atom_site.pdbx_PDB_ins_code. * @return StrColumn */ public StrColumn getPdbxRange2BegPDBInsCode() { return delegate.getColumn("pdbx_range_2_beg_PDB_ins_code", DelegatingStrColumn::new); } /** * Pointer to _atom_site.label_comp_id. * @return StrColumn */ public StrColumn getPdbxRange2EndLabelCompId() { return delegate.getColumn("pdbx_range_2_end_label_comp_id", DelegatingStrColumn::new); } /** * Pointer to _atom_site.label_asym_id. * @return StrColumn */ public StrColumn getPdbxRange2EndLabelAsymId() { return delegate.getColumn("pdbx_range_2_end_label_asym_id", DelegatingStrColumn::new); } /** * Place holder for PDB insertion code. * @return StrColumn */ public StrColumn getPdbxRange2EndLabelInsCode() { return delegate.getColumn("pdbx_range_2_end_label_ins_code", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/StructSheetOrder.java000066400000000000000000000050151476632315300317340ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the STRUCT_SHEET_ORDER category record details * about the order of the residue ranges that form a beta-sheet. * All order links are pairwise and the specified pairs are * assumed to be adjacent to one another in the sheet. These data * items are an alternative to the STRUCT_SHEET_TOPOLOGY data * items and they allow all manner of sheets to be described. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class StructSheetOrder extends DelegatingCategory { public StructSheetOrder(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "offset": return getOffset(); case "range_id_1": return getRangeId1(); case "range_id_2": return getRangeId2(); case "sense": return getSense(); case "sheet_id": return getSheetId(); default: return new DelegatingColumn(column); } } /** * Designates the relative position in the sheet, plus or minus, of * the second residue range to the first. * @return IntColumn */ public IntColumn getOffset() { return delegate.getColumn("offset", DelegatingIntColumn::new); } /** * This data item is a pointer to _struct_sheet_range.id in * the STRUCT_SHEET_RANGE category. * @return StrColumn */ public StrColumn getRangeId1() { return delegate.getColumn("range_id_1", DelegatingStrColumn::new); } /** * This data item is a pointer to _struct_sheet_range.id in * the STRUCT_SHEET_RANGE category. * @return StrColumn */ public StrColumn getRangeId2() { return delegate.getColumn("range_id_2", DelegatingStrColumn::new); } /** * A flag to indicate whether the two designated residue ranges are * parallel or antiparallel to one another. * @return StrColumn */ public StrColumn getSense() { return delegate.getColumn("sense", DelegatingStrColumn::new); } /** * This data item is a pointer to _struct_sheet.id in the * STRUCT_SHEET category. * @return StrColumn */ public StrColumn getSheetId() { return delegate.getColumn("sheet_id", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/StructSheetRange.java000066400000000000000000000177571476632315300317350ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the STRUCT_SHEET_RANGE category record details * about the residue ranges that form a beta-sheet. Residues are * included in a range if they made beta-sheet-type hydrogen-bonding * interactions with at least one adjacent strand and if there are * at least two residues in the range. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class StructSheetRange extends DelegatingCategory { public StructSheetRange(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "beg_label_asym_id": return getBegLabelAsymId(); case "beg_label_comp_id": return getBegLabelCompId(); case "beg_label_seq_id": return getBegLabelSeqId(); case "end_label_asym_id": return getEndLabelAsymId(); case "end_label_comp_id": return getEndLabelCompId(); case "end_label_seq_id": return getEndLabelSeqId(); case "beg_auth_asym_id": return getBegAuthAsymId(); case "beg_auth_comp_id": return getBegAuthCompId(); case "beg_auth_seq_id": return getBegAuthSeqId(); case "end_auth_asym_id": return getEndAuthAsymId(); case "end_auth_comp_id": return getEndAuthCompId(); case "end_auth_seq_id": return getEndAuthSeqId(); case "id": return getId(); case "sheet_id": return getSheetId(); case "symmetry": return getSymmetry(); case "pdbx_beg_PDB_ins_code": return getPdbxBegPDBInsCode(); case "pdbx_end_PDB_ins_code": return getPdbxEndPDBInsCode(); default: return new DelegatingColumn(column); } } /** * A component of the identifier for the residue at which the * beta-sheet range begins. * * This data item is a pointer to _struct_asym.id in the * STRUCT_ASYM category. * @return StrColumn */ public StrColumn getBegLabelAsymId() { return delegate.getColumn("beg_label_asym_id", DelegatingStrColumn::new); } /** * A component of the identifier for the residue at which the * beta-sheet range begins. * * This data item is a pointer to _chem_comp.id in the CHEM_COMP * category. * @return StrColumn */ public StrColumn getBegLabelCompId() { return delegate.getColumn("beg_label_comp_id", DelegatingStrColumn::new); } /** * A component of the identifier for the residue at which the * beta-sheet range begins. * * This data item is a pointer to _atom_site.label_seq_id in the * ATOM_SITE category. * @return IntColumn */ public IntColumn getBegLabelSeqId() { return delegate.getColumn("beg_label_seq_id", DelegatingIntColumn::new); } /** * A component of the identifier for the residue at which the * beta-sheet range ends. * * This data item is a pointer to _struct_asym.id in the * STRUCT_ASYM category. * @return StrColumn */ public StrColumn getEndLabelAsymId() { return delegate.getColumn("end_label_asym_id", DelegatingStrColumn::new); } /** * A component of the identifier for the residue at which the * beta-sheet range ends. * * This data item is a pointer to _chem_comp.id in the CHEM_COMP * category. * @return StrColumn */ public StrColumn getEndLabelCompId() { return delegate.getColumn("end_label_comp_id", DelegatingStrColumn::new); } /** * A component of the identifier for the residue at which the * beta-sheet range ends. * * This data item is a pointer to _atom_site.label_seq_id in the * ATOM_SITE category. * @return IntColumn */ public IntColumn getEndLabelSeqId() { return delegate.getColumn("end_label_seq_id", DelegatingIntColumn::new); } /** * A component of the identifier for the residue at which the * beta-sheet range begins. * * This data item is a pointer to _atom_site.auth_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getBegAuthAsymId() { return delegate.getColumn("beg_auth_asym_id", DelegatingStrColumn::new); } /** * A component of the identifier for the residue at which the * beta-sheet range begins. * * This data item is a pointer to _atom_site.auth_comp_id in * the ATOM_SITE category. * @return StrColumn */ public StrColumn getBegAuthCompId() { return delegate.getColumn("beg_auth_comp_id", DelegatingStrColumn::new); } /** * A component of the identifier for the residue at which the * beta-sheet range begins. * * This data item is a pointer to _atom_site.auth_seq_id in the * ATOM_SITE category. * @return IntColumn */ public IntColumn getBegAuthSeqId() { return delegate.getColumn("beg_auth_seq_id", DelegatingIntColumn::new); } /** * A component of the identifier for the residue at which the * beta-sheet range ends. * * This data item is a pointer to _atom_site.auth_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getEndAuthAsymId() { return delegate.getColumn("end_auth_asym_id", DelegatingStrColumn::new); } /** * A component of the identifier for the residue at which the * beta-sheet range ends. * * This data item is a pointer to _atom_site.auth_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getEndAuthCompId() { return delegate.getColumn("end_auth_comp_id", DelegatingStrColumn::new); } /** * A component of the identifier for the residue at which the * beta-sheet range ends. * * This data item is a pointer to _atom_site.auth_seq_id in the * ATOM_SITE category. * @return IntColumn */ public IntColumn getEndAuthSeqId() { return delegate.getColumn("end_auth_seq_id", DelegatingIntColumn::new); } /** * The value of _struct_sheet_range.id must uniquely identify a * range in a given sheet in the STRUCT_SHEET_RANGE list. * * Note that this item need not be a number; it can be any unique * identifier. * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * This data item is a pointer to _struct_sheet.id in the * STRUCT_SHEET category. * @return StrColumn */ public StrColumn getSheetId() { return delegate.getColumn("sheet_id", DelegatingStrColumn::new); } /** * Describes the symmetry operation that should be applied to the * residues delimited by the start and end designators in * order to generate the appropriate strand in this sheet. * @return StrColumn */ public StrColumn getSymmetry() { return delegate.getColumn("symmetry", DelegatingStrColumn::new); } /** * A component of the identifier for the residue at which the * beta sheet range begins. Insertion code. * @return StrColumn */ public StrColumn getPdbxBegPDBInsCode() { return delegate.getColumn("pdbx_beg_PDB_ins_code", DelegatingStrColumn::new); } /** * A component of the identifier for the residue at which the * beta sheet range ends. Insertion code. * @return StrColumn */ public StrColumn getPdbxEndPDBInsCode() { return delegate.getColumn("pdbx_end_PDB_ins_code", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/StructSheetTopology.java000066400000000000000000000052611476632315300325000ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the STRUCT_SHEET_TOPOLOGY category record details * about the topology of the residue ranges that form a beta-sheet. * All topology links are pairwise and the specified pairs are * assumed to be successive in the amino-acid sequence. These * data items are useful in describing various simple and complex * folds, but they become inadequate when the strands in the sheet * come from more than one chain. The * STRUCT_SHEET_ORDER data items can be used to describe * single- and multiple-chain-containing sheets. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class StructSheetTopology extends DelegatingCategory { public StructSheetTopology(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "offset": return getOffset(); case "range_id_1": return getRangeId1(); case "range_id_2": return getRangeId2(); case "sense": return getSense(); case "sheet_id": return getSheetId(); default: return new DelegatingColumn(column); } } /** * Designates the relative position in the sheet, plus or minus, of * the second residue range to the first. * @return IntColumn */ public IntColumn getOffset() { return delegate.getColumn("offset", DelegatingIntColumn::new); } /** * This data item is a pointer to _struct_sheet_range.id in * the STRUCT_SHEET_RANGE category. * @return StrColumn */ public StrColumn getRangeId1() { return delegate.getColumn("range_id_1", DelegatingStrColumn::new); } /** * This data item is a pointer to _struct_sheet_range.id in * the STRUCT_SHEET_RANGE category. * @return StrColumn */ public StrColumn getRangeId2() { return delegate.getColumn("range_id_2", DelegatingStrColumn::new); } /** * A flag to indicate whether the two designated residue ranges are * parallel or antiparallel to one another. * @return StrColumn */ public StrColumn getSense() { return delegate.getColumn("sense", DelegatingStrColumn::new); } /** * This data item is a pointer to _struct_sheet.id in the * STRUCT_SHEET category. * @return StrColumn */ public StrColumn getSheetId() { return delegate.getColumn("sheet_id", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/StructSite.java000066400000000000000000000070541476632315300306010ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the STRUCT_SITE category record details about * portions of the structure that contribute to structurally * relevant sites (e.g. active sites, substrate-binding subsites, * metal-coordination sites). */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class StructSite extends DelegatingCategory { public StructSite(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "details": return getDetails(); case "id": return getId(); case "pdbx_num_residues": return getPdbxNumResidues(); case "pdbx_evidence_code": return getPdbxEvidenceCode(); case "pdbx_auth_asym_id": return getPdbxAuthAsymId(); case "pdbx_auth_comp_id": return getPdbxAuthCompId(); case "pdbx_auth_seq_id": return getPdbxAuthSeqId(); case "pdbx_auth_ins_code": return getPdbxAuthInsCode(); default: return new DelegatingColumn(column); } } /** * A description of special aspects of the site. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } /** * The value of _struct_site.id must uniquely identify a record in * the STRUCT_SITE list. * * Note that this item need not be a number; it can be any unique * identifier. * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * Number of residues in the site. * @return IntColumn */ public IntColumn getPdbxNumResidues() { return delegate.getColumn("pdbx_num_residues", DelegatingIntColumn::new); } /** * Source of evidence supporting the assignment of this site. * @return StrColumn */ public StrColumn getPdbxEvidenceCode() { return delegate.getColumn("pdbx_evidence_code", DelegatingStrColumn::new); } /** * A component of the identifier for the ligand in the site. * * This data item is a pointer to _atom_site.auth_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getPdbxAuthAsymId() { return delegate.getColumn("pdbx_auth_asym_id", DelegatingStrColumn::new); } /** * A component of the identifier for the ligand in the site. * * This data item is a pointer to _atom_site.auth_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getPdbxAuthCompId() { return delegate.getColumn("pdbx_auth_comp_id", DelegatingStrColumn::new); } /** * A component of the identifier for the ligand in the site. * * This data item is a pointer to _atom_site.auth_seq_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getPdbxAuthSeqId() { return delegate.getColumn("pdbx_auth_seq_id", DelegatingStrColumn::new); } /** * PDB insertion code for the ligand in the site. * @return StrColumn */ public StrColumn getPdbxAuthInsCode() { return delegate.getColumn("pdbx_auth_ins_code", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/StructSiteGen.java000066400000000000000000000143701476632315300312320ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the STRUCT_SITE_GEN category record details about * the generation of portions of the structure that contribute to * structurally relevant sites. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class StructSiteGen extends DelegatingCategory { public StructSiteGen(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "details": return getDetails(); case "id": return getId(); case "label_alt_id": return getLabelAltId(); case "label_asym_id": return getLabelAsymId(); case "label_atom_id": return getLabelAtomId(); case "label_comp_id": return getLabelCompId(); case "label_seq_id": return getLabelSeqId(); case "auth_asym_id": return getAuthAsymId(); case "auth_atom_id": return getAuthAtomId(); case "auth_comp_id": return getAuthCompId(); case "auth_seq_id": return getAuthSeqId(); case "site_id": return getSiteId(); case "symmetry": return getSymmetry(); case "pdbx_auth_ins_code": return getPdbxAuthInsCode(); case "pdbx_num_res": return getPdbxNumRes(); default: return new DelegatingColumn(column); } } /** * A description of special aspects of the symmetry generation of * this portion of the structural site. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } /** * The value of _struct_site_gen.id must uniquely identify a record * in the STRUCT_SITE_GEN list. * * Note that this item need not be a number; it can be any unique * identifier. * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * A component of the identifier for participants in the site. * * This data item is a pointer to _atom_sites_alt.id in the * ATOM_SITES_ALT category. * @return StrColumn */ public StrColumn getLabelAltId() { return delegate.getColumn("label_alt_id", DelegatingStrColumn::new); } /** * A component of the identifier for participants in the site. * * This data item is a pointer to _atom_site.label_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getLabelAsymId() { return delegate.getColumn("label_asym_id", DelegatingStrColumn::new); } /** * A component of the identifier for participants in the site. * * This data item is a pointer to _chem_comp_atom.atom_id in the * CHEM_COMP_ATOM category. * @return StrColumn */ public StrColumn getLabelAtomId() { return delegate.getColumn("label_atom_id", DelegatingStrColumn::new); } /** * A component of the identifier for participants in the site. * * This data item is a pointer to _atom_site.label_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getLabelCompId() { return delegate.getColumn("label_comp_id", DelegatingStrColumn::new); } /** * A component of the identifier for participants in the site. * * This data item is a pointer to _atom_site.label_seq_id in the * ATOM_SITE category. * @return IntColumn */ public IntColumn getLabelSeqId() { return delegate.getColumn("label_seq_id", DelegatingIntColumn::new); } /** * A component of the identifier for participants in the site. * * This data item is a pointer to _atom_site.auth_asym_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthAsymId() { return delegate.getColumn("auth_asym_id", DelegatingStrColumn::new); } /** * A component of the identifier for participants in the site. * * This data item is a pointer to _atom_site.auth_atom_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthAtomId() { return delegate.getColumn("auth_atom_id", DelegatingStrColumn::new); } /** * A component of the identifier for participants in the site. * * This data item is a pointer to _atom_site.auth_comp_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthCompId() { return delegate.getColumn("auth_comp_id", DelegatingStrColumn::new); } /** * A component of the identifier for participants in the site. * * This data item is a pointer to _atom_site.auth_seq_id in the * ATOM_SITE category. * @return StrColumn */ public StrColumn getAuthSeqId() { return delegate.getColumn("auth_seq_id", DelegatingStrColumn::new); } /** * This data item is a pointer to _struct_site.id in the STRUCT_SITE * category. * @return StrColumn */ public StrColumn getSiteId() { return delegate.getColumn("site_id", DelegatingStrColumn::new); } /** * Describes the symmetry operation that should be applied to the * atom set specified by _struct_site_gen.label* to generate a * portion of the site. * @return StrColumn */ public StrColumn getSymmetry() { return delegate.getColumn("symmetry", DelegatingStrColumn::new); } /** * PDB insertion code. * @return StrColumn */ public StrColumn getPdbxAuthInsCode() { return delegate.getColumn("pdbx_auth_ins_code", DelegatingStrColumn::new); } /** * Number of residues in the site. * @return IntColumn */ public IntColumn getPdbxNumRes() { return delegate.getColumn("pdbx_num_res", DelegatingIntColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/StructSiteKeywords.java000066400000000000000000000022541476632315300323260ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the STRUCT_SITE_KEYWORDS category record * keywords describing the site. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class StructSiteKeywords extends DelegatingCategory { public StructSiteKeywords(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "site_id": return getSiteId(); case "text": return getText(); default: return new DelegatingColumn(column); } } /** * This data item is a pointer to _struct_site.id in the STRUCT_SITE * category. * @return StrColumn */ public StrColumn getSiteId() { return delegate.getColumn("site_id", DelegatingStrColumn::new); } /** * Keywords describing this site. * @return StrColumn */ public StrColumn getText() { return delegate.getColumn("text", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/StructSiteView.java000066400000000000000000000203371476632315300314330ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the STRUCT_SITE_VIEW category record details * about how to draw and annotate an informative view of the * site. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class StructSiteView extends DelegatingCategory { public StructSiteView(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "details": return getDetails(); case "id": return getId(); case "rot_matrix[1][1]": return getRotMatrix11(); case "rot_matrix[1][2]": return getRotMatrix12(); case "rot_matrix[1][3]": return getRotMatrix13(); case "rot_matrix[2][1]": return getRotMatrix21(); case "rot_matrix[2][2]": return getRotMatrix22(); case "rot_matrix[2][3]": return getRotMatrix23(); case "rot_matrix[3][1]": return getRotMatrix31(); case "rot_matrix[3][2]": return getRotMatrix32(); case "rot_matrix[3][3]": return getRotMatrix33(); case "site_id": return getSiteId(); default: return new DelegatingColumn(column); } } /** * A description of special aspects of this view of the * site. This data item can be used as a figure legend. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } /** * The value of _struct_site_view.id must uniquely identify a * record in the STRUCT_SITE_VIEW list. * * Note that this item need not be a number; it can be any unique * identifier. * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * The elements of the matrix used to rotate the subset of the * Cartesian coordinates in the ATOM_SITE category identified in the * STRUCT_SITE_GEN category to an orientation useful for * visualizing the site. The conventions used in the rotation are * described in _struct_site_view.details. * * |x'| |11 12 13| |x| * |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~ * |z'| |31 32 33| |z| * @return FloatColumn */ public FloatColumn getRotMatrix11() { return delegate.getColumn("rot_matrix[1][1]", DelegatingFloatColumn::new); } /** * The elements of the matrix used to rotate the subset of the * Cartesian coordinates in the ATOM_SITE category identified in the * STRUCT_SITE_GEN category to an orientation useful for * visualizing the site. The conventions used in the rotation are * described in _struct_site_view.details. * * |x'| |11 12 13| |x| * |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~ * |z'| |31 32 33| |z| * @return FloatColumn */ public FloatColumn getRotMatrix12() { return delegate.getColumn("rot_matrix[1][2]", DelegatingFloatColumn::new); } /** * The elements of the matrix used to rotate the subset of the * Cartesian coordinates in the ATOM_SITE category identified in the * STRUCT_SITE_GEN category to an orientation useful for * visualizing the site. The conventions used in the rotation are * described in _struct_site_view.details. * * |x'| |11 12 13| |x| * |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~ * |z'| |31 32 33| |z| * @return FloatColumn */ public FloatColumn getRotMatrix13() { return delegate.getColumn("rot_matrix[1][3]", DelegatingFloatColumn::new); } /** * The elements of the matrix used to rotate the subset of the * Cartesian coordinates in the ATOM_SITE category identified in the * STRUCT_SITE_GEN category to an orientation useful for * visualizing the site. The conventions used in the rotation are * described in _struct_site_view.details. * * |x'| |11 12 13| |x| * |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~ * |z'| |31 32 33| |z| * @return FloatColumn */ public FloatColumn getRotMatrix21() { return delegate.getColumn("rot_matrix[2][1]", DelegatingFloatColumn::new); } /** * The elements of the matrix used to rotate the subset of the * Cartesian coordinates in the ATOM_SITE category identified in the * STRUCT_SITE_GEN category to an orientation useful for * visualizing the site. The conventions used in the rotation are * described in _struct_site_view.details. * * |x'| |11 12 13| |x| * |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~ * |z'| |31 32 33| |z| * @return FloatColumn */ public FloatColumn getRotMatrix22() { return delegate.getColumn("rot_matrix[2][2]", DelegatingFloatColumn::new); } /** * The elements of the matrix used to rotate the subset of the * Cartesian coordinates in the ATOM_SITE category identified in the * STRUCT_SITE_GEN category to an orientation useful for * visualizing the site. The conventions used in the rotation are * described in _struct_site_view.details. * * |x'| |11 12 13| |x| * |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~ * |z'| |31 32 33| |z| * @return FloatColumn */ public FloatColumn getRotMatrix23() { return delegate.getColumn("rot_matrix[2][3]", DelegatingFloatColumn::new); } /** * The elements of the matrix used to rotate the subset of the * Cartesian coordinates in the ATOM_SITE category identified in the * STRUCT_SITE_GEN category to an orientation useful for * visualizing the site. The conventions used in the rotation are * described in _struct_site_view.details. * * |x'| |11 12 13| |x| * |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~ * |z'| |31 32 33| |z| * @return FloatColumn */ public FloatColumn getRotMatrix31() { return delegate.getColumn("rot_matrix[3][1]", DelegatingFloatColumn::new); } /** * The elements of the matrix used to rotate the subset of the * Cartesian coordinates in the ATOM_SITE category identified in the * STRUCT_SITE_GEN category to an orientation useful for * visualizing the site. The conventions used in the rotation are * described in _struct_site_view.details. * * |x'| |11 12 13| |x| * |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~ * |z'| |31 32 33| |z| * @return FloatColumn */ public FloatColumn getRotMatrix32() { return delegate.getColumn("rot_matrix[3][2]", DelegatingFloatColumn::new); } /** * The elements of the matrix used to rotate the subset of the * Cartesian coordinates in the ATOM_SITE category identified in the * STRUCT_SITE_GEN category an orientation useful for visualizing * the site. The conventions used in the rotation are * described in _struct_site_view.details. * * |x'| |11 12 13| |x| * |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~ * |z'| |31 32 33| |z| * @return FloatColumn */ public FloatColumn getRotMatrix33() { return delegate.getColumn("rot_matrix[3][3]", DelegatingFloatColumn::new); } /** * This data item is a pointer to _struct_site.id in the STRUCT_SITE * category. * @return StrColumn */ public StrColumn getSiteId() { return delegate.getColumn("site_id", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/Symmetry.java000066400000000000000000000070701476632315300303170ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the SYMMETRY category record details about the * space-group symmetry. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class Symmetry extends DelegatingCategory { public Symmetry(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "entry_id": return getEntryId(); case "cell_setting": return getCellSetting(); case "Int_Tables_number": return getIntTablesNumber(); case "space_group_name_Hall": return getSpaceGroupNameHall(); case "space_group_name_H-M": return getSpaceGroupNameH_M(); case "pdbx_full_space_group_name_H-M": return getPdbxFullSpaceGroupNameH_M(); default: return new DelegatingColumn(column); } } /** * This data item is a pointer to _entry.id in the ENTRY category. * @return StrColumn */ public StrColumn getEntryId() { return delegate.getColumn("entry_id", DelegatingStrColumn::new); } /** * The cell settings for this space-group symmetry. * @return StrColumn */ public StrColumn getCellSetting() { return delegate.getColumn("cell_setting", DelegatingStrColumn::new); } /** * Space-group number from International Tables for Crystallography * Vol. A (2002). * @return IntColumn */ public IntColumn getIntTablesNumber() { return delegate.getColumn("Int_Tables_number", DelegatingIntColumn::new); } /** * Space-group symbol as described by Hall (1981). This symbol * gives the space-group setting explicitly. Leave spaces between * the separate components of the symbol. * * Ref: Hall, S. R. (1981). Acta Cryst. A37, 517-525; erratum * (1981) A37, 921. * @return StrColumn */ public StrColumn getSpaceGroupNameHall() { return delegate.getColumn("space_group_name_Hall", DelegatingStrColumn::new); } /** * Hermann-Mauguin space-group symbol. Note that the * Hermann-Mauguin symbol does not necessarily contain complete * information about the symmetry and the space-group origin. If * used, always supply the FULL symbol from International Tables * for Crystallography Vol. A (2002) and indicate the origin and * the setting if it is not implicit. If there is any doubt that * the equivalent positions can be uniquely deduced from this * symbol, specify the _symmetry_equiv.pos_as_xyz or * _symmetry.space_group_name_Hall data items as well. Leave * spaces between symbols referring to * different axes. * @return StrColumn */ public StrColumn getSpaceGroupNameH_M() { return delegate.getColumn("space_group_name_H-M", DelegatingStrColumn::new); } /** * Used for PDB space group: * * Example: 'C 1 2 1' (instead of C 2) * 'P 1 2 1' (instead of P 2) * 'P 1 21 1' (instead of P 21) * 'P 1 1 21' (instead of P 21 -unique C axis) * 'H 3' (instead of R 3 -hexagonal) * 'H 3 2' (instead of R 3 2 -hexagonal) * @return StrColumn */ public StrColumn getPdbxFullSpaceGroupNameH_M() { return delegate.getColumn("pdbx_full_space_group_name_H-M", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/SymmetryEquiv.java000066400000000000000000000032031476632315300313230ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the SYMMETRY_EQUIV category list the * symmetry-equivalent positions for the space group. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class SymmetryEquiv extends DelegatingCategory { public SymmetryEquiv(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "pos_as_xyz": return getPosAsXyz(); default: return new DelegatingColumn(column); } } /** * The value of _symmetry_equiv.id must uniquely identify * a record in the SYMMETRY_EQUIV category. * * Note that this item need not be a number; it can be any unique * identifier. * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * Symmetry-equivalent position in the 'xyz' representation. Except * for the space group P1, these data will be repeated in a loop. * The format of the data item is as per International Tables for * Crystallography Vol. A (2002). All equivalent positions should * be entered, including those for lattice centring and a centre of * symmetry, if present. * @return StrColumn */ public StrColumn getPosAsXyz() { return delegate.getColumn("pos_as_xyz", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/ValenceParam.java000066400000000000000000000074751476632315300310350ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the VALENCE_PARAM category define the * parameters used for calculating bond valences from bond * lengths. In addition to the parameters, a pointer * is given to the reference (in VALENCE_REF) from which * the bond-valence parameters were taken. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class ValenceParam extends DelegatingCategory { public ValenceParam(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "atom_1": return getAtom1(); case "atom_1_valence": return getAtom1Valence(); case "atom_2": return getAtom2(); case "atom_2_valence": return getAtom2Valence(); case "B": return getB(); case "details": return getDetails(); case "id": return getId(); case "ref_id": return getRefId(); case "Ro": return getRo(); default: return new DelegatingColumn(column); } } /** * The element symbol of the first atom forming the bond whose * bond-valence parameters are given in this category. * @return StrColumn */ public StrColumn getAtom1() { return delegate.getColumn("atom_1", DelegatingStrColumn::new); } /** * The valence (formal charge) of the first atom whose * bond-valence parameters are given in this category. * @return IntColumn */ public IntColumn getAtom1Valence() { return delegate.getColumn("atom_1_valence", DelegatingIntColumn::new); } /** * The element symbol of the second atom forming the bond whose * bond-valence parameters are given in this category. * @return StrColumn */ public StrColumn getAtom2() { return delegate.getColumn("atom_2", DelegatingStrColumn::new); } /** * The valence (formal charge) of the second atom whose * bond-valence parameters are given in this category. * @return IntColumn */ public IntColumn getAtom2Valence() { return delegate.getColumn("atom_2_valence", DelegatingIntColumn::new); } /** * The bond-valence parameter B used in the expression * * s = exp[(Ro - R)/B] * * where s is the valence of a bond of length R. * @return FloatColumn */ public FloatColumn getB() { return delegate.getColumn("B", DelegatingFloatColumn::new); } /** * Details of or comments on the bond-valence parameters. * @return StrColumn */ public StrColumn getDetails() { return delegate.getColumn("details", DelegatingStrColumn::new); } /** * An identifier for the valence parameters of a bond between * the given atoms. * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * An identifier which links to the reference to the source * from which the bond-valence parameters are taken. A child * of _valence_ref.id which it must match. * @return StrColumn */ public StrColumn getRefId() { return delegate.getColumn("ref_id", DelegatingStrColumn::new); } /** * The bond-valence parameter Ro used in the expression * * s = exp[(Ro - R)/B] * * where s is the valence of a bond of length R. * @return FloatColumn */ public FloatColumn getRo() { return delegate.getColumn("Ro", DelegatingFloatColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/schema/mm/ValenceRef.java000066400000000000000000000024461476632315300305020ustar00rootroot00000000000000package org.rcsb.cif.schema.mm; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** * Data items in the VALENCE_REF category list the references * from which the bond-valence parameters have been taken. */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class ValenceRef extends DelegatingCategory { public ValenceRef(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { case "id": return getId(); case "reference": return getReference(); default: return new DelegatingColumn(column); } } /** * An identifier for items in this category. Parent of * _valence_param.ref_id, which must have the same value. * @return StrColumn */ public StrColumn getId() { return delegate.getColumn("id", DelegatingStrColumn::new); } /** * Literature reference from which the valence parameters * identified by _valence_param.id were taken. * @return StrColumn */ public StrColumn getReference() { return delegate.getColumn("reference", DelegatingStrColumn::new); } }ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/text/000077500000000000000000000000001476632315300247325ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/text/CifTokenType.java000066400000000000000000000002011476632315300301320ustar00rootroot00000000000000package org.rcsb.cif.text; enum CifTokenType { DATA, SAVE, LOOP, VALUE, COLUMN_NAME, COMMENT, END } ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/text/FrameContext.java000066400000000000000000000005751476632315300302030ustar00rootroot00000000000000package org.rcsb.cif.text; import org.rcsb.cif.model.Category; import org.rcsb.cif.model.LinkedCaseInsensitiveMap; import java.util.Map; class FrameContext { private final Map categories; FrameContext() { this.categories = new LinkedCaseInsensitiveMap<>(); } Map getCategories() { return categories; } } ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/text/TextCifReader.java000066400000000000000000000106421476632315300302710ustar00rootroot00000000000000package org.rcsb.cif.text; import org.rcsb.cif.CifOptions; import org.rcsb.cif.ParsingException; import org.rcsb.cif.model.text.TextBlock; import org.rcsb.cif.model.text.TextFile; import org.rcsb.cif.model.Block; import java.io.BufferedReader; import java.io.IOException; import java.io.InputStream; import java.io.InputStreamReader; import java.util.ArrayList; import java.util.List; import java.util.stream.Collectors; public class TextCifReader { public TextCifReader(CifOptions options) { } public TextFile read(InputStream inputStream) throws ParsingException, IOException { String content = new BufferedReader(new InputStreamReader(inputStream)) .lines() .collect(Collectors.joining("\n")); inputStream.close(); return readText(content); } public TextFile readText(String data) throws ParsingException { if (data.isEmpty()) { throw new ParsingException("Cannot parse empty file."); } final List dataBlocks = new ArrayList<>(); final TokenizerState tokenizer = new TokenizerState(data); String blockHeader = ""; FrameContext blockCtx = new FrameContext(); // the next three initial values are never used in valid files List saveFrames = new ArrayList<>(); FrameContext saveCtx = new FrameContext(); Block saveFrame = new TextBlock(saveCtx.getCategories(), ""); tokenizer.moveNext(); while (tokenizer.getTokenType() != CifTokenType.END) { CifTokenType token = tokenizer.getTokenType(); // data block if (token == CifTokenType.DATA) { if (tokenizer.inSaveFrame) { throw new ParsingException("Unexpected data block inside a save frame.", tokenizer.getLineNumber()); } if (!blockCtx.getCategories().isEmpty()) { Block block = new TextBlock(blockCtx.getCategories(), blockHeader); dataBlocks.add(block); block.getSaveFrames().addAll(saveFrames); } blockHeader = tokenizer.getData().substring(tokenizer.getTokenStart() + 5, tokenizer.getTokenEnd()); blockCtx = new FrameContext(); saveFrames.clear(); tokenizer.moveNext(); // save frame } else if (tokenizer.getTokenType() == CifTokenType.SAVE) { final String saveHeader = tokenizer.getData().substring(tokenizer.getTokenStart() + 5, tokenizer.getTokenEnd()); if (saveHeader.isEmpty()) { if (!saveCtx.getCategories().isEmpty()) { saveFrames.add(saveFrame); } tokenizer.inSaveFrame = false; } else { if (tokenizer.inSaveFrame) { throw new ParsingException("Save frames cannot be nested.", tokenizer.getLineNumber()); } tokenizer.inSaveFrame = true; final String safeHeader = tokenizer.getData().substring(tokenizer.getTokenStart() + 5, tokenizer.getTokenEnd()); saveCtx = new FrameContext(); saveFrame = new TextBlock(saveCtx.getCategories(), safeHeader); } tokenizer.moveNext(); // loop } else if (token == CifTokenType.LOOP) { tokenizer.handleLoop(tokenizer.inSaveFrame ? saveCtx : blockCtx); // single row } else if (token == CifTokenType.COLUMN_NAME) { tokenizer.handleSingle(tokenizer.inSaveFrame ? saveCtx : blockCtx); // out of options } else { throw new ParsingException("Unexpected token (" + token + "). Expected data_, loop_, or data name.", tokenizer.getLineNumber()); } } // check if the latest save frame was terminated if (tokenizer.inSaveFrame) { throw new ParsingException("Unfinished save frame (" + saveFrame.getBlockHeader() + ").", tokenizer.getLineNumber()); } if (!blockCtx.getCategories().isEmpty() || !saveFrames.isEmpty()) { Block block = new TextBlock(blockCtx.getCategories(), blockHeader); dataBlocks.add(block); block.getSaveFrames().addAll(saveFrames); } return new TextFile(dataBlocks); } } ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/text/TextCifWriter.java000066400000000000000000000225331476632315300303450ustar00rootroot00000000000000package org.rcsb.cif.text; import org.rcsb.cif.CifOptions; import org.rcsb.cif.model.Block; import org.rcsb.cif.model.Category; import org.rcsb.cif.model.CifFile; import org.rcsb.cif.model.Column; import org.rcsb.cif.model.FloatColumn; import org.rcsb.cif.model.IntColumn; import org.rcsb.cif.model.ValueKind; import java.nio.charset.StandardCharsets; import java.text.DecimalFormat; import java.text.DecimalFormatSymbols; import java.util.List; import java.util.Locale; import java.util.NoSuchElementException; import java.util.stream.Collectors; import java.util.stream.IntStream; public class TextCifWriter { private final CifOptions options; public TextCifWriter(CifOptions options) { this.options = options; } public byte[] write(CifFile cifFile) { StringBuilder output = new StringBuilder(); for (Block block : cifFile.getBlocks()) { String blockHeader = block.getBlockHeader(); String header = blockHeader != null ? blockHeader.replaceAll("[ \n\t]", "").toUpperCase() : "UNKNOWN"; output.append("data_") .append(header) .append("\n#\n"); for (Category category : block.getCategories().values()) { String categoryName = category.getCategoryName(); if (!options.filterCategory(categoryName)) { continue; } Category cifCategory = block.getCategory(categoryName); int rowCount = cifCategory.getRowCount(); if (rowCount == 0) { continue; } List> columns = cifCategory.columns() .filter(column -> options.filterColumn(categoryName, column.getColumnName())) .collect(Collectors.toList()); if (columns.isEmpty()) { continue; } if (rowCount == 1) { writeCifSingleRecord(output, cifCategory, columns); } else { writeCifLoop(output, cifCategory, columns); } } } return output.toString().getBytes(StandardCharsets.UTF_8); } private void writeCifSingleRecord(StringBuilder output, Category cifCategory, List> columns) { int width = columns.stream() .map(Column::getColumnName) .mapToInt(String::length) .max() .orElseThrow(() -> new NoSuchElementException("not able to determine column width")) + 6 + cifCategory.getCategoryName().length(); for (Column cifField : columns) { writePadRight(output, "_" + cifCategory.getCategoryName() + "." + cifField.getColumnName(), width); for (int row = 0; row < cifField.getRowCount(); row++) { boolean multiline = writeValue(output, cifField, row); if (!multiline) { output.append("\n"); } } } output.append("#\n"); } private void writeCifLoop(StringBuilder output, Category cifCategory, List> columns) { output.append("loop_") .append("\n"); for (Column cifField : columns) { output.append("_") .append(cifCategory.getCategoryName()) .append(".") .append(cifField.getColumnName()) .append("\n"); } for (int row = 0; row < columns.get(0).getRowCount(); row++) { boolean multiline = false; for (Column cifField : columns) { multiline = writeValue(output, cifField, row); } if (!multiline) { output.append("\n"); } } output.append("#\n"); } private boolean writeValue(StringBuilder output, Column column, int row) { ValueKind kind = column.getValueKind(row); if (kind != ValueKind.PRESENT) { if (kind == ValueKind.NOT_PRESENT) { writeNotPresent(output); } else { writeUnknown(output); } } else { if (column instanceof IntColumn) { writeInteger(output, ((IntColumn) column).get(row)); } else if (column instanceof FloatColumn) { writeFloat(output, format(((FloatColumn) column).get(row), column.getColumnName())); } else { String val = column.getStringData(row); if (isMultiline(val)) { writeMultiline(output, val); return true; } else { return writeChecked(output, val); } } } return false; } private static final DecimalFormatSymbols SYMBOLS = new DecimalFormatSymbols(Locale.US); private static final DecimalFormat FLOAT_2 = new DecimalFormat("0.00", SYMBOLS); private static final DecimalFormat FLOAT_3 = new DecimalFormat("0.000", SYMBOLS); private static final DecimalFormat FLOAT_6 = new DecimalFormat("0.######", SYMBOLS); /** * Some columns (i.e. CartnX, CartnY, CartnZ, and Occupancy demand for more fine-grained over the values they report. * @param val the double value * @param name this column name * @return the formatted String value */ private String format(double val, String name) { if ("Cartn_x".equals(name) || "Cartn_y".equals(name) || "Cartn_z".equals(name)) { return FLOAT_3.format(val); } else if ("occupancy".equals(name)) { return FLOAT_2.format(val); } return FLOAT_6.format(val); } private boolean writeChecked(StringBuilder output, String val) { if (val == null || val.isEmpty()) { output.append(". "); return false; } boolean escape = val.charAt(0) == '_'; String escapeCharStart = "'"; String escapeCharEnd = "' "; boolean hasWhitespace = false; boolean hasSingle = false; boolean hasDouble = false; for (int i = 0; i < val.length(); i++) { char c = val.charAt(i); switch (c) { case '\t': case ' ': hasWhitespace = true; break; case '\n': writeMultiline(output, val); return true; case '"': if (hasSingle) { writeMultiline(output, val); return true; } hasDouble = true; escape = true; escapeCharStart = "'"; escapeCharEnd = "' "; break; case '\'': if (hasDouble) { writeMultiline(output, val); return true; } escape = true; hasSingle = true; escapeCharStart = "\""; escapeCharEnd = "\" "; break; } } char fst = val.charAt(0); if (!escape && (fst == '#' || fst == '$' || fst == ';' || fst == '[' || fst == ']' || hasWhitespace)) { escapeCharStart = "'"; escapeCharEnd = "' "; escape = true; } if (escape) { output.append(escapeCharStart) .append(val) .append(escapeCharEnd); } else { output.append(val) .append(" "); } return false; } private void writeMultiline(StringBuilder output, String val) { output.append("\n;") .append(val) .append("\n;\n"); } private boolean isMultiline(String val) { return val.contains("\n"); } private void writeInteger(StringBuilder output, int val) { output.append(val); output.append(" "); } private void writeFloat(StringBuilder output, String val) { output.append(val) .append(" "); } private void writeNotPresent(StringBuilder output) { output.append(". "); } private void writeUnknown(StringBuilder output) { output.append("? "); } private void writePadRight(StringBuilder output, String val, int width) { if (val == null || val.isEmpty()) { whitespace(output, width); return; } int padding = width - val.length(); output.append(val); whitespace(output, padding); } private static final List PADDING_SPACES = IntStream.range(0, 80) .mapToObj(TextCifWriter::whitespaceString) .collect(Collectors.toList()); private static String whitespaceString(int width) { return IntStream.range(0, width).mapToObj(i -> " ").collect(Collectors.joining()); } private static String getPaddingSpaces(int width) { try { return PADDING_SPACES.get(width); } catch (ArrayIndexOutOfBoundsException e) { return whitespaceString(width); } } private void whitespace(StringBuilder output, int width) { if (width > 0) { output.append(getPaddingSpaces(width)); } } } ciftools-java-ciftools-java-7.0.1/src/main/java/org/rcsb/cif/text/TokenizerState.java000066400000000000000000000374731476632315300305660ustar00rootroot00000000000000package org.rcsb.cif.text; import org.rcsb.cif.ParsingException; import org.rcsb.cif.model.Category; import org.rcsb.cif.model.Column; import org.rcsb.cif.model.LinkedCaseInsensitiveMap; import org.rcsb.cif.model.text.TextCategory; import org.rcsb.cif.model.text.TextColumn; import java.util.ArrayList; import java.util.LinkedHashMap; import java.util.List; import java.util.Map; class TokenizerState { private final String data; private final int length; private int position; private boolean isEscaped; private boolean isImportGet; boolean inSaveFrame; private int lineNumber; private CifTokenType tokenType; private int tokenStart; private int tokenEnd; TokenizerState(String data) { this.data = data; this.length = data.length(); this.position = 0; this.isEscaped = false; this.isImportGet = false; this.inSaveFrame = false; this.lineNumber = 1; this.tokenType = CifTokenType.END; this.tokenStart = 0; this.tokenEnd = 0; } CifTokenType getTokenType() { return tokenType; } int getLineNumber() { return lineNumber; } int getTokenStart() { return tokenStart; } int getTokenEnd() { return tokenEnd; } String getData() { return data; } /** * Eat everything until a whitespace/newline occurs. */ private void eatValue() { while (position < length) { switch (data.charAt(position)) { case '\t': case '\n': case '\r': case ' ': tokenEnd = position; return; default: position++; break; } } tokenEnd = position; } /** * Eats an escaped value. Handles the "degenerate" cases as well. * "Degenerate" cases: * - 'xx'x' => xx'x * - 'xxxNEWLINE => 'xxx * @param esc escaping char */ private void eatEscaped(int esc) { position++; while (position < length) { int c = data.charAt(position); if (c == esc) { // check for end of file if (position + 1 >= length) { tokenStart++; tokenEnd = position; isEscaped = true; position++; return; } int next = data.charAt(position + 1); if (next == '\t' || next == '\n' || next == '\r' || next == ' ') { // get rid of the quotes tokenStart++; tokenEnd = position; isEscaped = true; position++; return; } } else { // handle 'xxxNEWLINE => 'xxx if (c == '\r' || c == '\n') { tokenEnd = position; return; } } position++; } tokenEnd = position; } /** * Eats an escaped value "triple quote" (''') value. */ private void eatTripleQuote() { position += 3; while (position < length) { if (data.charAt(position) == '\'' && isTripleQuoteAtPosition()) { tokenStart += 3; tokenEnd = position; isEscaped = true; position += 3; return; } position++; } tokenEnd = position; } private void eatImportGet() { // _import.get [{'save':orient_matrix 'file':templ_attr.cif}] // skipWhitespace(state) while (position < length) { if (data.charAt(position) == ']') { position++; tokenEnd = position; isImportGet = false; return; } else { position++; } } } /** * Eats a multiline token of the form NL;....NL; */ private void eatMultiline() { int prev = ';'; int pos = position + 1; while (pos < length) { int c = data.charAt(pos); if (c == ';' && (prev == '\n' || prev == '\r')) { position = pos + 1; // get rid of the ; tokenStart++; // remove trailing newlines pos--; c = data.charAt(pos); while (c == '\n' || c == '\r') { pos--; c = data.charAt(pos); } tokenEnd = pos + 1; isEscaped = true; return; } else { // handle line numbers if (c == '\r') { lineNumber++; } else if (c == '\n' && prev != '\r') { lineNumber++; } prev = c; pos++; } } position = pos; } /** * Skips until \n or \r occurs -- therefore the newlines get handled by the "skipWhitespace" function. */ private void skipCommentLine() { while (position < length) { int c = data.charAt(position); if (c == '\r' || c == '\n') { return; } position++; } } /** * Skips all whitespaces - space, tab, \r, \n. Handles incrementing the line number. * @return the last character read */ private int skipWhitespace() { int prev = '\n'; while (position < length) { int c = data.charAt(position); switch (c) { case '\t': case ' ': prev = c; position++; break; case '\n': // handle \r\n if (prev != '\r') { lineNumber++; } prev = c; position++; break; case '\r': prev = c; position++; lineNumber++; break; default: return prev; } } return prev; } private boolean isData() { // here we already assume the 5th char is _ and that the length >= 5 return "data".equalsIgnoreCase(data.substring(tokenStart, tokenStart + 4)); } private boolean isSave() { // here we already assume the 5th char is _ and that the length >= 5 return "save".equalsIgnoreCase(data.substring(tokenStart, tokenStart + 4)); } private boolean isLoop() { // here we already assume the 5th char is _ and that the length >= 5 return "loop".equalsIgnoreCase(data.substring(tokenStart, tokenStart + 4)); } private boolean isImportGet() { try { return "import.get".equalsIgnoreCase(data.substring(tokenStart + 1, tokenStart + 11)); } catch (IndexOutOfBoundsException e) { return false; } } private boolean isTripleQuoteAtPosition() { if (length - position < 2) { return false; } if (data.charAt(position + 1) != 39) return false; // ' return data.charAt(position + 2) == 39; // ' } /** * Checks if the current token shares the namespace with string at = length) { tokenType = CifTokenType.END; return; } tokenStart = position; tokenEnd = position; isEscaped = false; char c = data.charAt(position); switch (c) { case '#': skipCommentLine(); tokenType = CifTokenType.COMMENT; break; case '"': case '\'': if (c == '\'' && isTripleQuoteAtPosition()) { eatTripleQuote(); tokenType = CifTokenType.VALUE; break; } eatEscaped(c); tokenType = CifTokenType.VALUE; break; case ';': // possible multiline value // multiline value must start at the beginning of the line if (prev == '\n' || prev == '\r') { eatMultiline(); } else { eatValue(); } tokenType = CifTokenType.VALUE; break; default: if (isImportGet) { eatImportGet(); } else { eatValue(); } // escaped is always Value if (isEscaped) { tokenType = CifTokenType.VALUE; // _ always means column name, including _import.get } else if (data.charAt(tokenStart) == '_') { if (inSaveFrame && isImportGet()) { isImportGet = true; } tokenType = CifTokenType.COLUMN_NAME; // 5th char needs to be _ for data_ or loop_ } else if (tokenEnd - tokenStart >= 5 && data.charAt(tokenStart + 4) == '_') { if (isData()) { tokenType = CifTokenType.DATA; } else if (isSave()) { tokenType = CifTokenType.SAVE; } else if (isLoop()) { tokenType = CifTokenType.LOOP; } else { tokenType = CifTokenType.VALUE; } // all other tests failed, we are at Value token. } else { tokenType = CifTokenType.VALUE; } } } /** * Move to the next non-comment token. */ void moveNext() { moveNextInternal(); while (tokenType == CifTokenType.COMMENT) { moveNextInternal(); } } /** * Reads a category containing a single row. * @param ctx the context values will be assigned to * @throws ParsingException throws when file is malformed */ void handleSingle(FrameContext ctx) throws ParsingException { final int nsStart = tokenStart; final int nsEnd = getNamespaceEnd(); final String name = getNamespace(nsEnd); final boolean isFlat = isFlatNamespace(); final Map> fields = new LinkedCaseInsensitiveMap<>(); final String categoryName = name.substring(1); while (tokenType == CifTokenType.COLUMN_NAME && isNamespace(nsStart, nsEnd)) { String columnName = isFlat ? "" : getTokenString().substring(name.length() + 1); moveNext(); if (tokenType != CifTokenType.VALUE) { throw new ParsingException("Expected value.", lineNumber); } Column cifColumn = createColumn(columnName, data, new int[] { tokenStart }, new int[] { tokenEnd }); fields.put(columnName, cifColumn); moveNext(); } ctx.getCategories().put(categoryName, createCategory(categoryName, fields)); } /** * Reads a loop. * @param ctx the context values will be assigned to */ void handleLoop(FrameContext ctx) { final int loopLine = lineNumber; moveNext(); final String name = getNamespace(getNamespaceEnd()); final boolean isFlat = isFlatNamespace(); // performance 1.2: resizing of token lists is pronounced - provide initial guess to avoid excessive resizing int columnCountEstimate = 32; int rowCountEstimate = "_atom_site".equals(name) ? data.length() / 100 : 32; final List columnNames = new ArrayList<>(columnCountEstimate); final List> start = new ArrayList<>(columnCountEstimate); final List> end = new ArrayList<>(columnCountEstimate); int tokenCount = 0; while (tokenType == CifTokenType.COLUMN_NAME) { String columnName = isFlat ? getTokenString() : getTokenString().substring(name.length() + 1); columnNames.add(columnName); moveNext(); start.add(new ArrayList<>(rowCountEstimate)); end.add(new ArrayList<>(rowCountEstimate)); } while (tokenType == CifTokenType.VALUE) { int i = tokenCount % columnNames.size(); start.get(i).add(tokenStart); end.get(i).add(tokenEnd); moveNext(); tokenCount++; } if (start.size() % columnNames.size() != 0) { throw new ParsingException("The number of values for loop starting at line " + loopLine + " is not a multiple of the number of columns."); } if (isFlat) { for (int i = 0; i < start.size(); i++) { String flatName = columnNames.get(i).substring(1); Column cifColumn = createColumn("", data, toArray(start.get(i)), toArray(end.get(i))); Map> columnMap = new LinkedHashMap<>(1); columnMap.put("", cifColumn); ctx.getCategories().put(flatName, createCategory(flatName, columnMap)); } } else { String categoryName = name.substring(1); Map> columns = new LinkedCaseInsensitiveMap<>(); for (int i = 0; i < start.size(); i++) { Column cifColumn = createColumn(columnNames.get(i), data, toArray(start.get(i)), toArray(end.get(i))); columns.put(columnNames.get(i), cifColumn); } ctx.getCategories().put(categoryName, createCategory(categoryName, columns)); } } private boolean isFlatNamespace() { return !data.substring(tokenStart, tokenEnd).contains("."); } private int[] toArray(List list) { int[] array = new int[list.size()]; for (int i = 0; i < list.size(); i++) { array[i] = list.get(i); } return array; } private Column createColumn(String columnName, String data, int[] startToken, int[] endToken) { return new TextColumn(columnName, startToken.length, data, startToken, endToken); } private Category createCategory(String categoryName, Map> textColumns) { return new TextCategory(categoryName, textColumns); } } ciftools-java-ciftools-java-7.0.1/src/main/resources/000077500000000000000000000000001476632315300225565ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/main/resources/templates/000077500000000000000000000000001476632315300245545ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/main/resources/templates/Block.tpl000066400000000000000000000012461476632315300263320ustar00rootroot00000000000000package org.rcsb.cif.schema.{packageName}; import org.rcsb.cif.model.Block; import org.rcsb.cif.model.Category; import org.rcsb.cif.schema.DelegatingBlock; import org.rcsb.cif.schema.DelegatingCategory; import javax.annotation.Generated; @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class {schemaName}Block extends DelegatingBlock { public {schemaName}Block(Block delegate) { super(delegate); } @Override protected Category createDelegate(String categoryName, Category category) { switch (categoryName) { {cases} default: return new DelegatingCategory(category); } } {getters} } ciftools-java-ciftools-java-7.0.1/src/main/resources/templates/BlockBuilder.tpl000066400000000000000000000015141476632315300276370ustar00rootroot00000000000000package org.rcsb.cif.schema.{packageName}; import org.rcsb.cif.model.builder.BlockBuilderImpl; import javax.annotation.Generated; @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class {schemaName}BlockBuilder extends BlockBuilderImpl<{schemaName}FileBuilder> { public {schemaName}BlockBuilder(String blockName, {schemaName}FileBuilder parent) { super(blockName, parent); } @Override public {schemaName}CategoryBuilder enterCategory(String categoryName) { return new {schemaName}CategoryBuilder(categoryName, this); } @Override public {schemaName}FileBuilder leaveBlock() { if (parent == null) { throw new IllegalStateException("cannot leave block with undefined parent file"); } parent.digest(this); return parent; } {enters} }ciftools-java-ciftools-java-7.0.1/src/main/resources/templates/BlockBuilderFlat.tpl000066400000000000000000000051611476632315300304500ustar00rootroot00000000000000package org.rcsb.cif.schema.{packageName}; import org.rcsb.cif.model.*; import org.rcsb.cif.model.builder.BlockBuilderImpl; import org.rcsb.cif.model.text.TextCategory; import javax.annotation.Generated; import java.util.Map; import static org.rcsb.cif.model.CategoryBuilder.createColumnText; @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class {schemaName}BlockBuilder extends BlockBuilderImpl<{schemaName}FileBuilder> { public {schemaName}BlockBuilder(String blockName, {schemaName}FileBuilder parent) { super(blockName, parent); } @Override public {schemaName}CategoryBuilder enterCategory(String categoryName) { return new {schemaName}CategoryBuilder(categoryName, this); } @Override public {schemaName}FileBuilder leaveBlock() { if (parent == null) { throw new IllegalStateException("cannot leave block with undefined parent file"); } parent.digest(this); return parent; } @Override public void digest(CategoryBuilder, {schemaName}FileBuilder> builder) { // flat schema: block builder should digest columns directly - do nothing } public void digest(IntColumnBuilder, {schemaName}BlockBuilder, {schemaName}FileBuilder> builder) { String flatName = builder.getCategoryName() + "_" + builder.getColumnName(); Column column = createColumnText(builder.getColumnName(), builder.getValues(), builder.getMask(), IntColumn.class); categories.put(flatName, new TextCategory(flatName, Map.of("", column))); } public void digest(FloatColumnBuilder, {schemaName}BlockBuilder, {schemaName}FileBuilder> builder) { String flatName = builder.getCategoryName() + "_" + builder.getColumnName(); Column column = createColumnText(builder.getColumnName(), builder.getValues(), builder.getMask(), FloatColumn.class); categories.put(flatName, new TextCategory(flatName, Map.of("", column))); } public void digest(StrColumnBuilder, {schemaName}BlockBuilder, {schemaName}FileBuilder> builder) { String flatName = builder.getCategoryName() + "_" + builder.getColumnName(); Column column = createColumnText(builder.getColumnName(), builder.getValues(), builder.getMask(), StrColumn.class); categories.put(flatName, new TextCategory(flatName, Map.of("", column))); } {enters} }ciftools-java-ciftools-java-7.0.1/src/main/resources/templates/BlockFlat.tpl000066400000000000000000000022111476632315300271320ustar00rootroot00000000000000package org.rcsb.cif.schema.{packageName}; import org.rcsb.cif.model.Block; import org.rcsb.cif.model.Category; import org.rcsb.cif.model.Column; import org.rcsb.cif.schema.DelegatingBlock; import org.rcsb.cif.schema.DelegatingCategory; import javax.annotation.Generated; import java.util.Arrays; import java.util.Optional; @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class {schemaName}Block extends DelegatingBlock { public {schemaName}Block(Block delegate) { super(delegate); } public Column getAliasedColumn(String... aliases) { Optional> optional = Arrays.stream(aliases) .filter(alias -> getCategories().containsKey(alias)) .findFirst() .map(alias -> getCategories().get(alias).getColumn("")); // compiler, please... return optional.orElse(Column.EmptyColumn.UNNAMED_COLUMN); } @Override protected Category createDelegate(String categoryName, Category category) { switch (categoryName) { {cases} default: return new DelegatingCategory(category); } } {getters} } ciftools-java-ciftools-java-7.0.1/src/main/resources/templates/BlockGetter.tpl000066400000000000000000000003331476632315300275010ustar00rootroot00000000000000 /** {categoryDescription} * @return {categoryClassName} */ public {categoryClassName} get{categoryClassName}() { return delegate.getCategory("{categoryName}", {categoryClassName}::new); } ciftools-java-ciftools-java-7.0.1/src/main/resources/templates/BlockGetterFlat.tpl000066400000000000000000000002701476632315300303100ustar00rootroot00000000000000 /** {categoryDescription} * @return {categoryClassName} */ public {categoryClassName} get{categoryClassName}() { return new {categoryClassName}(this); } ciftools-java-ciftools-java-7.0.1/src/main/resources/templates/Case.tpl000066400000000000000000000001041476632315300261430ustar00rootroot00000000000000 case "{name}": return get{className}(); ciftools-java-ciftools-java-7.0.1/src/main/resources/templates/Category.tpl000066400000000000000000000011331476632315300270500ustar00rootroot00000000000000package org.rcsb.cif.schema.{packageName}; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** {categoryDescription} */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class {categoryClassName} extends DelegatingCategory { public {categoryClassName}(Category delegate) { super(delegate); } @Override protected Column createDelegate(String columnName, Column column) { switch (columnName) { {cases} default: return new DelegatingColumn(column); } } {getters} } ciftools-java-ciftools-java-7.0.1/src/main/resources/templates/CategoryBuilder.tpl000066400000000000000000000013751476632315300303670ustar00rootroot00000000000000package org.rcsb.cif.schema.{packageName}; import org.rcsb.cif.model.FloatColumnBuilder; import org.rcsb.cif.model.IntColumnBuilder; import org.rcsb.cif.model.StrColumnBuilder; import org.rcsb.cif.model.builder.CategoryBuilderImpl; import org.rcsb.cif.model.builder.FloatColumnBuilderImpl; import org.rcsb.cif.model.builder.IntColumnBuilderImpl; import org.rcsb.cif.model.builder.StrColumnBuilderImpl; import javax.annotation.Generated; @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class {schemaName}CategoryBuilder extends CategoryBuilderImpl<{schemaName}BlockBuilder, {schemaName}FileBuilder> { public {schemaName}CategoryBuilder(String blockName, {schemaName}BlockBuilder parent) { super(blockName, parent); } {enters} }ciftools-java-ciftools-java-7.0.1/src/main/resources/templates/CategoryBuilderEnter.tpl000066400000000000000000000002671476632315300313640ustar00rootroot00000000000000 public {schemaName}CategoryBuilder.{categoryClassName}Builder enter{categoryClassName}() { return new {schemaName}CategoryBuilder.{categoryClassName}Builder(this); } ciftools-java-ciftools-java-7.0.1/src/main/resources/templates/CategoryBuilderFlat.tpl000066400000000000000000000030111476632315300311630ustar00rootroot00000000000000package org.rcsb.cif.schema.{packageName}; import org.rcsb.cif.model.CategoryBuilder; import org.rcsb.cif.model.FloatColumnBuilder; import org.rcsb.cif.model.IntColumnBuilder; import org.rcsb.cif.model.StrColumnBuilder; import org.rcsb.cif.model.builder.CategoryBuilderImpl; import org.rcsb.cif.model.builder.FloatColumnBuilderImpl; import org.rcsb.cif.model.builder.IntColumnBuilderImpl; import org.rcsb.cif.model.builder.StrColumnBuilderImpl; import javax.annotation.Generated; @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class {schemaName}CategoryBuilder extends CategoryBuilderImpl<{schemaName}BlockBuilder, {schemaName}FileBuilder> { public {schemaName}CategoryBuilder(String blockName, {schemaName}BlockBuilder parent) { super(blockName, parent); } @Override public void digest(IntColumnBuilder, {schemaName}BlockBuilder, {schemaName}FileBuilder> columnBuilder) { parent.digest(columnBuilder); } @Override public void digest(FloatColumnBuilder, {schemaName}BlockBuilder, {schemaName}FileBuilder> columnBuilder) { parent.digest(columnBuilder); } @Override public void digest(StrColumnBuilder, {schemaName}BlockBuilder, {schemaName}FileBuilder> columnBuilder) { parent.digest(columnBuilder); } {enters} }ciftools-java-ciftools-java-7.0.1/src/main/resources/templates/CategoryFlat.tpl000066400000000000000000000007621476632315300276660ustar00rootroot00000000000000package org.rcsb.cif.schema.{packageName}; import org.rcsb.cif.model.*; import org.rcsb.cif.schema.*; import javax.annotation.Generated; /** {categoryDescription} */ @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class {categoryClassName} extends DelegatingCategory.Delegating{schemaName}Category { private static final String NAME = "{categoryName}"; public {categoryClassName}({schemaName}Block parentBlock) { super(NAME, parentBlock); } {getters} } ciftools-java-ciftools-java-7.0.1/src/main/resources/templates/CategoryGetter.tpl000066400000000000000000000003211476632315300302210ustar00rootroot00000000000000 /** {columnDescription} * @return {baseClassName} */ public {baseClassName} get{columnClassName}() { return delegate.getColumn("{columnName}", Delegating{baseClassName}::new); } ciftools-java-ciftools-java-7.0.1/src/main/resources/templates/CategoryGetterFlat.tpl000066400000000000000000000003301476632315300310300ustar00rootroot00000000000000 /** {columnDescription} * @return {baseClassName} */ public {baseClassName} get{columnClassName}() { return new Delegating{baseClassName}(parentBlock.get{modifier}Column({aliases})); } ciftools-java-ciftools-java-7.0.1/src/main/resources/templates/ColumnBuilder.tpl000066400000000000000000000004701476632315300300420ustar00rootroot00000000000000 public static class {categoryClassName}Builder extends {schemaName}CategoryBuilder { private static final String CATEGORY_NAME = "{categoryName}"; public {categoryClassName}Builder({schemaName}BlockBuilder parent) { super(CATEGORY_NAME, parent); } {columnEnters} } ciftools-java-ciftools-java-7.0.1/src/main/resources/templates/ColumnBuilderEnter.tpl000066400000000000000000000003651476632315300310430ustar00rootroot00000000000000 public {baseClassName}Builder<{categoryClassName}Builder, {schemaName}BlockBuilder, {schemaName}FileBuilder> enter{columnClassName}() { return new {baseClassName}BuilderImpl<>(CATEGORY_NAME, "{columnName}", this); } ciftools-java-ciftools-java-7.0.1/src/main/resources/templates/File.tpl000066400000000000000000000010341476632315300261520ustar00rootroot00000000000000package org.rcsb.cif.schema.{packageName}; import org.rcsb.cif.model.Block; import org.rcsb.cif.model.CifFile; import org.rcsb.cif.schema.DelegatingCifFile; import javax.annotation.Generated; @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class {schemaName}File extends DelegatingCifFile<{schemaName}Block> { public {schemaName}File(CifFile delegate) { super(delegate); } @Override protected {schemaName}Block getTypedBlock(Block block) { return new {schemaName}Block(block); } } ciftools-java-ciftools-java-7.0.1/src/main/resources/templates/FileBuilder.tpl000066400000000000000000000012371476632315300274660ustar00rootroot00000000000000package org.rcsb.cif.schema.{packageName}; import org.rcsb.cif.model.builder.CifFileBuilderImpl; import org.rcsb.cif.schema.StandardSchemata; import javax.annotation.Generated; @Generated("org.rcsb.cif.schema.generator.SchemaGenerator") public class {schemaName}FileBuilder extends CifFileBuilderImpl { @Override public {schemaName}BlockBuilder enterBlock(String blockHeader) { return new {schemaName}BlockBuilder(blockHeader, this); } @Override public {schemaName}File leaveFile() { return build(); } @Override public {schemaName}File build() { return super.build().as(StandardSchemata.{schemaEnum}); } } ciftools-java-ciftools-java-7.0.1/src/test/000077500000000000000000000000001476632315300205775ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/test/java/000077500000000000000000000000001476632315300215205ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/test/java/org/000077500000000000000000000000001476632315300223075ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/test/java/org/rcsb/000077500000000000000000000000001476632315300232405ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/test/java/org/rcsb/cif/000077500000000000000000000000001476632315300240015ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/test/java/org/rcsb/cif/CaseSensitivityTest.java000066400000000000000000000123341476632315300306350ustar00rootroot00000000000000package org.rcsb.cif; import org.junit.jupiter.api.Test; import org.rcsb.cif.model.Block; import org.rcsb.cif.model.Category; import org.rcsb.cif.model.CifFile; import org.rcsb.cif.model.Column; import java.io.ByteArrayInputStream; import java.io.IOException; import java.io.InputStream; import java.util.stream.IntStream; import static org.junit.jupiter.api.Assertions.fail; /** * CIF specification states that case does not matter. This test defines the behavior of the implementation: case should * not matter during category/column retrieval but it should be honored during file writing. */ class CaseSensitivityTest { @Test void shouldIgnoreReadCaseForBinaryFiles() throws IOException { InputStream inputStream = TestHelper.getInputStream("bcif/1acj.bcif"); CifFile cifFile = CifIO.readFromInputStream(inputStream); assertRetrievalBehavior(cifFile); } @Test void shouldIgnoreReadCaseForTextFiles() throws IOException { InputStream inputStream = TestHelper.getInputStream("bcif/1acj.bcif"); CifFile cifFile = CifIO.readFromInputStream(inputStream); assertRetrievalBehavior(cifFile); } private void assertRetrievalBehavior(CifFile cifFile) { Block firstBlock = cifFile.getBlocks().get(0); Category originalAtomSite = firstBlock.getCategory("atom_site"); Category atom_site = firstBlock.getCategory("atom_site"); assertCategoryEquals("good luck if these do not match", originalAtomSite, atom_site); Category atom_Site = firstBlock.getCategory("atom_Site"); assertCategoryEquals("case insensitivity not honored for categories", originalAtomSite, atom_Site); Category ATOM_SITE = firstBlock.getCategory("ATOM_SITE"); assertCategoryEquals("case insensitivity not honored for categories", originalAtomSite, ATOM_SITE); Column originalCartnX = originalAtomSite.getColumn("Cartn_x"); Column Cartn_x = atom_site.getColumn("Cartn_x"); assertColumnEquals("good luck if these do not match", originalCartnX, Cartn_x); Column cartn_x = atom_Site.getColumn("cartn_x"); assertColumnEquals("case insensitivity not honored for columns", originalCartnX, cartn_x); Column CARTN_X = ATOM_SITE.getColumn("CARTN_X"); assertColumnEquals("case insensitivity not honored for columns", originalCartnX, CARTN_X); } private void assertColumnEquals(String msg, Column expected, Column actual) { if (expected == actual) { return; } if (expected.equals(actual)) { return; } if (!expected.getColumnName().equalsIgnoreCase(actual.getColumnName())) { fail("column names mismatch " + expected.getColumnName() + " vs " + actual.getColumnName()); } if (expected.getRowCount() != actual.getRowCount()) { fail("row counts mismatch " + expected.getRowCount() + " vs " + actual.getRowCount() + " for column " + expected.getColumnName()); } if(!IntStream.range(0, expected.getRowCount()) .allMatch(i -> expected.getStringData(i).equals(actual.getStringData(i)))) { fail("column content mismatch for column " + expected.getColumnName()); } fail(msg); } private void assertCategoryEquals(String msg, Category expected, Category actual) { if (expected == actual) { return; } if (expected.equals(actual)) { return; } if (expected.getCategoryName().equalsIgnoreCase(actual.getCategoryName()) && expected.getRowCount() == actual.getRowCount()) { return; } fail(msg); } @Test void shouldPropagateCaseForBinaryFiles() throws IOException { CifFile cifFile = CifBuilder.enterFile() .enterBlock("TEST") .enterCategory("ATOM_SITE") .enterFloatColumn("cartn_x") .add(1, 2, 3, 4) .leaveColumn() .leaveCategory() .leaveBlock() .leaveFile(); byte[] bytes = CifIO.writeBinary(cifFile); InputStream inputStream = new ByteArrayInputStream(bytes); CifFile readCifFile = CifIO.readFromInputStream(inputStream); assertRetrievalBehavior(readCifFile); } @Test void shouldPropagateCaseForTextFiles() throws IOException { CifFile cifFile = CifBuilder.enterFile() .enterBlock("TEST") .enterCategory("ATOM_SITE") .enterFloatColumn("cartn_x") .add(1, 2, 3, 4) .leaveColumn() .leaveCategory() .leaveBlock() .leaveFile(); byte[] bytes = CifIO.writeText(cifFile); InputStream inputStream = new ByteArrayInputStream(bytes); CifFile readCifFile = CifIO.readFromInputStream(inputStream); assertRetrievalBehavior(readCifFile); } @Test void shouldReadTamperedFileCaseInsensitively() throws IOException { InputStream inputStream = TestHelper.getInputStream("cif/1acj-cases.cif"); CifFile cifFile = CifIO.readFromInputStream(inputStream); assertRetrievalBehavior(cifFile); } } ciftools-java-ciftools-java-7.0.1/src/test/java/org/rcsb/cif/CifOptionsTest.java000066400000000000000000000250461476632315300275700ustar00rootroot00000000000000package org.rcsb.cif; import org.junit.jupiter.api.Test; import org.rcsb.cif.binary.codec.MessagePackCodec; import org.rcsb.cif.model.CifFile; import org.rcsb.cif.model.binary.BinaryFile; import org.rcsb.cif.model.text.TextFile; import org.rcsb.cif.schema.StandardSchemata; import org.rcsb.cif.schema.mm.AtomSite; import org.rcsb.cif.schema.mm.MmCifFile; import java.io.ByteArrayInputStream; import java.io.IOException; import java.util.Map; import java.util.zip.GZIPInputStream; import static org.junit.jupiter.api.Assertions.*; import static org.rcsb.cif.TestHelper.TEST_CASES; class CifOptionsTest { @Test void testEncodingBehavior() throws IOException { MmCifFile textCifFile = CifIO.readFromInputStream(TestHelper.getInputStream("cif/1acj.cif")).as(StandardSchemata.MMCIF); byte[] binary1 = CifIO.writeBinary(textCifFile, CifOptions.builder() .encodingStrategyHint(new String(TestHelper.getBytes("encoding-hint/hint1.json"))) .build()); // check that precision was honored CifFile binaryCifFile1 = CifIO.readFromInputStream(new ByteArrayInputStream(binary1)); AtomSite atomSite1 = binaryCifFile1.as(StandardSchemata.MMCIF).getFirstBlock().getAtomSite(); atomSite1.getCartnX() .values() .map(d -> d * 10) .forEach(d -> assertEquals(Math.round(d), d, TestHelper.ERROR_MARGIN)); atomSite1.getCartnY() .values() .map(d -> d * 100) .forEach(d -> assertEquals(Math.round(d), d, TestHelper.ERROR_MARGIN)); atomSite1.getCartnZ() .values() .map(d -> d * 1000) .forEach(d -> assertEquals(Math.round(d), d, TestHelper.ERROR_MARGIN)); byte[] binary2 = CifIO.writeBinary(textCifFile, CifOptions.builder() .encodingStrategyHint(new String(TestHelper.getBytes("encoding-hint/hint2.json"))) .build()); // check that precision was honored CifFile binaryCifFile2 = CifIO.readFromInputStream(new ByteArrayInputStream(binary2)); AtomSite atomSite2 = binaryCifFile2.as(StandardSchemata.MMCIF).getFirstBlock().getAtomSite(); atomSite2.getCartnX() .values() .map(d -> d * 10) .forEach(d -> assertEquals(Math.round(d), d, TestHelper.ERROR_MARGIN)); atomSite2.getCartnY() .values() .map(d -> d * 1000) .forEach(d -> assertEquals(Math.round(d), d, TestHelper.ERROR_MARGIN)); atomSite2.getCartnZ() .values() .map(d -> d * 100000) .forEach(d -> assertEquals(Math.round(d), d, TestHelper.ERROR_MARGIN)); } @Test void testEncoder() throws IOException { // the encoder name should be honored when specified String encoderName = "yet-another-cif-encoder"; CifFile cifFile = CifIO.readFromInputStream(TestHelper.getInputStream("bcif/1acj.bcif")); byte[] bytes = CifIO.writeBinary(cifFile, CifOptions.builder().encoder(encoderName).build()); Map map = MessagePackCodec.decode(new ByteArrayInputStream(bytes)); assertEquals(encoderName, map.get("encoder")); } @Test void testFetchUrlText() throws IOException { // by switching to RCSB cif files, the implementation type should be text CifFile cifFile = CifIO.readById("1acj", CifOptions.builder() .fetchUrl("https://files.rcsb.org/download/%s.cif").build()); assertTrue(cifFile instanceof TextFile); } @Test void testFetchUrlBinary() throws IOException { // by switching to RCSB bcif files, the implementation type should be binary CifFile cifFile = CifIO.readById("1acj", CifOptions.builder() .fetchUrl("https://models.rcsb.org/%s.bcif").build()); assertTrue(cifFile instanceof BinaryFile); } @Test void testFilteringBehavior() throws IOException { for (String id : TEST_CASES.keySet()) { testFilteringBehavior(id); } } private static final CifOptions BLACKLIST_OPTIONS = CifOptions.builder() .categoryBlacklist("entry") .columnBlacklist("atom_site.Cartn_x") .columnBlacklist("atom_site.Cartn_y") .columnBlacklist("atom_site.Cartn_z") .build(); private static final CifOptions WHITELIST_OPTIONS = CifOptions.builder() .categoryWhitelist("entry") .columnWhitelist("atom_site.Cartn_x") .columnWhitelist("atom_site.Cartn_y") .columnWhitelist("atom_site.Cartn_z") .build(); private void testFilteringBehavior(String testCase) throws IOException { // check that file was loaded correctly CifFile file = CifIO.readFromInputStream(TestHelper.getInputStream("bcif/" + testCase + ".bcif")); assertEquals(testCase.toUpperCase(), file.as(StandardSchemata.MMCIF).getFirstBlock().getEntry().getId().get(0)); // text file with some categories blacklisted CifFile blacklistTextFile = CifIO.readFromInputStream(new ByteArrayInputStream(CifIO.writeText(file, BLACKLIST_OPTIONS))); assertTrue(blacklistTextFile.as(StandardSchemata.MMCIF).getFirstBlock().getCategories().size() > 0); assertFalse(blacklistTextFile.as(StandardSchemata.MMCIF).getFirstBlock().getEntry().isDefined()); assertTrue(blacklistTextFile.as(StandardSchemata.MMCIF).getFirstBlock().getAtomSite().isDefined()); assertTrue(blacklistTextFile.as(StandardSchemata.MMCIF).getFirstBlock().getAtomSite().getGroupPDB().isDefined()); assertFalse(blacklistTextFile.as(StandardSchemata.MMCIF).getFirstBlock().getAtomSite().getCartnX().isDefined()); assertFalse(blacklistTextFile.as(StandardSchemata.MMCIF).getFirstBlock().getAtomSite().getCartnY().isDefined()); assertFalse(blacklistTextFile.as(StandardSchemata.MMCIF).getFirstBlock().getAtomSite().getCartnZ().isDefined()); // text file with only some categories whitelisted CifFile whitelistTextFile = CifIO.readFromInputStream(new ByteArrayInputStream(CifIO.writeText(file, WHITELIST_OPTIONS))); assertTrue(whitelistTextFile.as(StandardSchemata.MMCIF).getFirstBlock().getCategories().size() > 0); assertTrue(whitelistTextFile.as(StandardSchemata.MMCIF).getFirstBlock().getEntry().isDefined()); assertTrue(whitelistTextFile.as(StandardSchemata.MMCIF).getFirstBlock().getAtomSite().isDefined()); assertFalse(whitelistTextFile.as(StandardSchemata.MMCIF).getFirstBlock().getAtomSite().getGroupPDB().isDefined()); assertTrue(whitelistTextFile.as(StandardSchemata.MMCIF).getFirstBlock().getAtomSite().getCartnX().isDefined()); assertTrue(whitelistTextFile.as(StandardSchemata.MMCIF).getFirstBlock().getAtomSite().getCartnY().isDefined()); assertTrue(whitelistTextFile.as(StandardSchemata.MMCIF).getFirstBlock().getAtomSite().getCartnZ().isDefined()); // binary file with some categories blacklisted CifFile blacklistBinaryFile = CifIO.readFromInputStream(new ByteArrayInputStream(CifIO.writeBinary(file, BLACKLIST_OPTIONS))); assertTrue(blacklistBinaryFile.as(StandardSchemata.MMCIF).getFirstBlock().getCategories().size() > 0); assertFalse(blacklistBinaryFile.as(StandardSchemata.MMCIF).getFirstBlock().getEntry().isDefined()); assertTrue(blacklistBinaryFile.as(StandardSchemata.MMCIF).getFirstBlock().getAtomSite().isDefined()); assertTrue(blacklistBinaryFile.as(StandardSchemata.MMCIF).getFirstBlock().getAtomSite().getGroupPDB().isDefined()); assertFalse(blacklistBinaryFile.as(StandardSchemata.MMCIF).getFirstBlock().getAtomSite().getCartnX().isDefined()); assertFalse(blacklistBinaryFile.as(StandardSchemata.MMCIF).getFirstBlock().getAtomSite().getCartnY().isDefined()); assertFalse(blacklistBinaryFile.as(StandardSchemata.MMCIF).getFirstBlock().getAtomSite().getCartnZ().isDefined()); // binary file with only some categories whitelisted CifFile whitelistBinaryFile = CifIO.readFromInputStream(new ByteArrayInputStream(CifIO.writeBinary(file, WHITELIST_OPTIONS))); assertTrue(whitelistBinaryFile.as(StandardSchemata.MMCIF).getFirstBlock().getCategories().size() > 0); assertTrue(whitelistBinaryFile.as(StandardSchemata.MMCIF).getFirstBlock().getEntry().isDefined()); assertTrue(whitelistBinaryFile.as(StandardSchemata.MMCIF).getFirstBlock().getAtomSite().isDefined()); assertFalse(whitelistBinaryFile.as(StandardSchemata.MMCIF).getFirstBlock().getAtomSite().getGroupPDB().isDefined()); assertTrue(whitelistBinaryFile.as(StandardSchemata.MMCIF).getFirstBlock().getAtomSite().getCartnX().isDefined()); assertTrue(whitelistBinaryFile.as(StandardSchemata.MMCIF).getFirstBlock().getAtomSite().getCartnY().isDefined()); assertTrue(whitelistBinaryFile.as(StandardSchemata.MMCIF).getFirstBlock().getAtomSite().getCartnZ().isDefined()); } @Test void testGzipWritingBehavior() throws IOException { // should wrap output in gzip if requested for (String id : TEST_CASES.keySet()) { testGzipWritingBehavior(id); } } private void testGzipWritingBehavior(String testCase) throws IOException { // check that file was loaded correctly CifFile file = CifIO.readFromInputStream(TestHelper.getInputStream("bcif/" + testCase + ".bcif")); assertEquals(testCase.toUpperCase(), file.as(StandardSchemata.MMCIF).getFirstBlock().getEntry().getId().get(0)); // write text text with downstream gzip byte[] binaryGz = CifIO.writeText(file, CifOptions.builder().gzip(true).build()); // magic number must be gzip assertEquals(GZIPInputStream.GZIP_MAGIC, (binaryGz[0] & 0xff | ((binaryGz[1] << 8) & 0xff00))); // write text text byte[] binary = CifIO.writeText(file, CifOptions.builder().gzip(false).build()); // magic number must not be gzip assertNotEquals(GZIPInputStream.GZIP_MAGIC, (binary[0] & 0xff | ((binary[1] << 8) & 0xff00))); // write text text with downstream gzip byte[] textGz = CifIO.writeText(file, CifOptions.builder().gzip(true).build()); // magic number must be gzip assertEquals(GZIPInputStream.GZIP_MAGIC, (textGz[0] & 0xff | ((textGz[1] << 8) & 0xff00))); // write text text byte[] text = CifIO.writeText(file, CifOptions.builder().gzip(false).build()); // magic number must not be gzip assertNotEquals(GZIPInputStream.GZIP_MAGIC, (text[0] & 0xff | ((text[1] << 8) & 0xff00))); } }ciftools-java-ciftools-java-7.0.1/src/test/java/org/rcsb/cif/DemoTest.java000066400000000000000000000004041476632315300263660ustar00rootroot00000000000000package org.rcsb.cif; import org.junit.jupiter.api.Test; import java.io.IOException; /** * Ensure that the provided Demo is actually running. */ class DemoTest { @Test void testDemo() throws IOException { Demo.main(new String[0]); } } ciftools-java-ciftools-java-7.0.1/src/test/java/org/rcsb/cif/FootprintTest.java000066400000000000000000000124501476632315300274720ustar00rootroot00000000000000package org.rcsb.cif; import org.junit.jupiter.api.Test; import org.rcsb.cif.binary.codec.MessagePackCodec; import org.rcsb.cif.model.CifFile; import java.io.ByteArrayInputStream; import java.io.IOException; import java.util.LinkedHashMap; import java.util.List; import java.util.Map; import java.util.stream.Collectors; import java.util.stream.Stream; import static org.junit.jupiter.api.Assertions.fail; class FootprintTest { @Test void printFootprint() throws IOException { CifFile cifFile = CifIO.readFromInputStream(TestHelper.getInputStream("source/200l_rcsb.cif")); byte[] bytes = CifIO.writeBinary(cifFile); Map writtenFootprint = getFootprint(bytes); Map ebiFootprint = getFootprint(TestHelper.getBytes("source/200l_ebi.bcif")); equals(ebiFootprint, writtenFootprint, 1); Map modelserverFootprint = getFootprint(TestHelper.getBytes("source/200l_modelserver.bcif")); // some mismatches are in chem_comp, the ModelServer file doesn't contain CYS - leading to all counts being off by 1 equals(modelserverFootprint, writtenFootprint, 21); Map cif2bcifFootprint = getFootprint(TestHelper.getBytes("source/200l_cif2bcif.bcif")); equals(cif2bcifFootprint, writtenFootprint, 0); } @SuppressWarnings("unchecked") private Map getFootprint(byte[] content) throws IOException { int nonStringArray = 0; Map footprint = new LinkedHashMap<>(); Object[] file = (Object[]) MessagePackCodec.decode(new ByteArrayInputStream(content)).get("dataBlocks"); Map firstBlock = (Map) file[0]; Object[] categories = (Object[]) firstBlock.get("categories"); for (Object cat : categories) { Map category = (Map) cat; String categoryName = (String) category.get("name"); // coordinate server categories are not present if (categoryName.startsWith("_coordinate") || categoryName.equals("_chem_comp_bond") || categoryName.equals("_pdbx_sifts_unp_segments") || categoryName.equals("_pdbx_sifts_xref_db_segments") || categoryName.equals("_pdbx_sifts_xref_db") || categoryName.equals("_software") || categoryName.equals("_model_server_result") || categoryName.equals("_model_server_stats") || categoryName.equals("_audit_author")) { continue; } Object[] columns = (Object[]) category.get("columns"); for (Object col : columns) { Map column = (Map) col; String columnName = (String) column.get("name"); String key = categoryName + "." + columnName; // some column are not present if (key.equals("_struct_sheet_range.symmetry") || key.equals("_symmetry.space_group_name_Hall") || key.equals("_atom_site.pdbe_label_seq_id") || key.equals("_atom_site.pdbx_label_index") || key.equals("_atom_site.pdbx_sifts_xref_db_name") || key.equals("_atom_site.pdbx_sifts_xref_db_acc") || key.equals("_atom_site.pdbx_sifts_xref_db_num") || key.equals("_atom_site.pdbx_sifts_xref_db_res") || key.equals("_struct_conf.beg_label_entity_id") || key.equals("_struct_conf.end_label_entity_id") || key.equals("_struct_sheet_range.beg_label_entity_id") || key.equals("_struct_sheet_range.end_label_entity_id")) { continue; } Map data = (Map) column.get("data"); Object[] enc = (Object[]) data.get("encoding"); List chain = Stream.of(enc).map(e -> ((Map) e).get("kind")).map(String.class::cast).collect(Collectors.toList()); // seems like a bug in ModelServer: last ByteArray step occurs twice if (chain.size() > 1 && chain.get(chain.size() - 2).equals("ByteArray") && chain.get(chain.size() - 1).equals("ByteArray")) { chain.remove(chain.size() - 1); } if (!chain.contains("StringArray")) nonStringArray++; String value = category.get("rowCount") + "," + chain.size() + "," + chain; footprint.put(key, value); } } if (nonStringArray == 0) fail("exclusive usage of StringArray encoding - more efficient encoding should get picked where possible"); return footprint; } private void equals(Map expected, Map actual, int tolerance) { int mismatches = 0; for (String key : expected.keySet()) { if (!actual.containsKey(key)) { fail("key " + key + " not present"); } if (!expected.get(key).equals(actual.get(key))) { System.out.println("mismatch in column " + key + "\n" + expected.get(key) + " vs " + actual.get(key)); mismatches++; } } if (mismatches > tolerance) { fail(mismatches + " columns were encoded with wrong type, expected = " + tolerance); } } } ciftools-java-ciftools-java-7.0.1/src/test/java/org/rcsb/cif/IntegrationTest.java000066400000000000000000000372201476632315300277730ustar00rootroot00000000000000package org.rcsb.cif; import org.junit.jupiter.api.Test; import org.rcsb.cif.model.Category; import org.rcsb.cif.model.CifFile; import org.rcsb.cif.model.Column; import org.rcsb.cif.model.FloatColumn; import org.rcsb.cif.model.StrColumn; import org.rcsb.cif.model.ValueKind; import org.rcsb.cif.schema.DelegatingCategory; import org.rcsb.cif.schema.StandardSchemata; import org.rcsb.cif.schema.mm.AtomSite; import org.rcsb.cif.schema.mm.AtomSites; import org.rcsb.cif.schema.mm.Cell; import org.rcsb.cif.schema.mm.MmCifBlock; import org.rcsb.cif.schema.mm.MmCifFile; import java.io.ByteArrayInputStream; import java.io.IOException; import java.io.InputStream; import java.lang.reflect.Array; import java.nio.charset.StandardCharsets; import static org.junit.jupiter.api.Assertions.*; import static org.rcsb.cif.TestHelper.TEST_CASES; import static org.rcsb.cif.TestHelper.assertEqualsIgnoringQuotesAndDecimalZeros; /** * More complex tests for interactions between various parts of the code. Especially round-trip are used to assess the * fidelity of the implementation. For a Cif file encoding and subsequent decoding should arrive at the original file * content. For Bcif decoding and encoding should do the same. */ class IntegrationTest { @Test void testBinaryDataAccessBehavior() throws IOException { // load binary data - access is basically directly to array MmCifFile binaryCifFile = CifIO.readFromInputStream(TestHelper.getInputStream("bcif/1acj.bcif")).as(StandardSchemata.MMCIF); AtomSite binaryAtomSite = binaryCifFile.getFirstBlock().getAtomSite(); FloatColumn binaryCartnX = binaryAtomSite.getCartnX(); assertNotNull(binaryCartnX.getArray()); // test for text conversion MmCifFile textCifFile = CifIO.readFromInputStream(TestHelper.getInputStream("cif/1acj.cif")).as(StandardSchemata.MMCIF); AtomSite textAtomSite = textCifFile.getFirstBlock().getAtomSite(); FloatColumn textCartnX = textAtomSite.getCartnX(); assertNotNull(textCartnX.getArray()); // test for empty categories double[] binaryEmptyFloatArray = binaryAtomSite.getAnisoB11Esd().getArray(); assertNull(binaryEmptyFloatArray); double[] textEmptyFloatArray = textAtomSite.getAnisoB11Esd().getArray(); assertNull(textEmptyFloatArray); int[] binaryEmptyIntArray = binaryAtomSite.getChemicalConnNumber().getArray(); assertNull(binaryEmptyIntArray); int[] textEmptyIntArray = textAtomSite.getChemicalConnNumber().getArray(); assertNull(textEmptyIntArray); String[] binaryEmptyStrArray = binaryAtomSite.getWyckoffSymbol().getArray(); assertNull(binaryEmptyStrArray); String[] textEmptyStrArray = textAtomSite.getWyckoffSymbol().getArray(); assertNull(textEmptyStrArray); // behavior should be the same for generic files CifFile binaryCifFileGeneric = CifIO.readFromInputStream(TestHelper.getInputStream("bcif/1acj.bcif")); Category binaryAtomSiteGeneric = binaryCifFileGeneric.getBlocks().get(0).getCategory("atom_site"); Column binaryCartnXGeneric = binaryAtomSiteGeneric.getColumn("Cartn_x"); assertNotNull(binaryCartnXGeneric.getArray()); assertTrue(Array.getLength(binaryCartnXGeneric.getArray()) > 0); // test for text conversion CifFile textCifFileGeneric = CifIO.readFromInputStream(TestHelper.getInputStream("cif/1acj.cif")); Category textAtomSiteGeneric = textCifFileGeneric.getBlocks().get(0).getCategory("atom_site"); Column textCartnXGeneric = textAtomSiteGeneric.getColumn("Cartn_x"); assertNotNull(textCartnXGeneric.getArray()); assertTrue(Array.getLength(textCartnXGeneric.getArray()) > 0); // test for empty categories Object binaryEmptyFloatArrayGeneric = binaryAtomSiteGeneric.getColumn("aniso_B[1][1]_esd").getArray(); assertNull(binaryEmptyFloatArrayGeneric); Object textEmptyFloatArrayGeneric = textAtomSiteGeneric.getColumn("aniso_B[1][1]_esd").getArray(); assertNull(textEmptyFloatArrayGeneric); Object binaryEmptyIntArrayGeneric = binaryAtomSiteGeneric.getColumn("chemical_conn_number").getArray(); assertNull(binaryEmptyIntArrayGeneric); Object textEmptyIntArrayGeneric = textAtomSiteGeneric.getColumn("chemical_conn_number").getArray(); assertNull(textEmptyIntArrayGeneric); Object binaryEmptyStrArrayGeneric = binaryAtomSiteGeneric.getColumn("Wyckoff_symbol").getArray(); assertNull(binaryEmptyStrArrayGeneric); Object textEmptyStrArrayGeneric = textAtomSiteGeneric.getColumn("Wyckoff_symbol").getArray(); assertNull(textEmptyStrArrayGeneric); } @Test void testDelegationBehavior() throws IOException { // blocks and categories should report typed categories and columns respectively MmCifFile textCifFile = CifIO.readFromInputStream(TestHelper.getInputStream("cif/1acj.cif")).as(StandardSchemata.MMCIF); textCifFile.getFirstBlock() .categories() .forEach(category -> assertTrue(category instanceof DelegatingCategory, "no delegation for text after schema was imposed for " + category.getCategoryName())); MmCifFile binaryCifFile = CifIO.readFromInputStream(TestHelper.getInputStream("bcif/1acj.bcif")).as(StandardSchemata.MMCIF); binaryCifFile.getFirstBlock() .categories() .forEach(category -> assertTrue(category instanceof DelegatingCategory, "no delegation for binary after schema was imposed for " + category.getCategoryName())); } @Test void testBehaviorForEmptyFiles() throws IOException { CifFile cifFile = CifBuilder.enterFile() .enterBlock("test") .enterCategory("atom_site") .leaveCategory() .leaveBlock() .leaveFile(); byte[] bytes = CifIO.writeBinary(cifFile); CifFile read = CifIO.readFromInputStream(new ByteArrayInputStream(bytes)); assertEquals(0, read.getBlocks().get(0).getCategories().size()); } @Test void testVectorAndMatrixBehavior() throws IOException { CifFile textCifFile = CifIO.readFromInputStream(TestHelper.getInputStream("cif/1acj.cif")); testVectorAndMatrixBehavior(textCifFile); CifFile binaryCifFile = CifIO.readFromInputStream(TestHelper.getInputStream("bcif/1acj.bcif")); testVectorAndMatrixBehavior(binaryCifFile); } private void testVectorAndMatrixBehavior(CifFile cifFile) { AtomSites atomSites = cifFile.as(StandardSchemata.MMCIF).getFirstBlock().getAtomSites(); assertDefined(atomSites.getFractTransfMatrix11()); assertEquals(0.008795, atomSites.getFractTransfMatrix11().get(0), TestHelper.ERROR_MARGIN); assertDefined(atomSites.getFractTransfMatrix12()); assertEquals(0.005078, atomSites.getFractTransfMatrix12().get(0), TestHelper.ERROR_MARGIN); assertDefined(atomSites.getFractTransfMatrix13()); assertEquals(0.0, atomSites.getFractTransfMatrix13().get(0), TestHelper.ERROR_MARGIN); assertDefined(atomSites.getFractTransfMatrix21()); assertEquals(0.0, atomSites.getFractTransfMatrix21().get(0), TestHelper.ERROR_MARGIN); assertDefined(atomSites.getFractTransfMatrix22()); assertEquals(0.010156, atomSites.getFractTransfMatrix22().get(0), TestHelper.ERROR_MARGIN); assertDefined(atomSites.getFractTransfMatrix23()); assertEquals(0.0, atomSites.getFractTransfMatrix23().get(0), TestHelper.ERROR_MARGIN); assertDefined(atomSites.getFractTransfMatrix31()); assertEquals(0.0, atomSites.getFractTransfMatrix31().get(0), TestHelper.ERROR_MARGIN); assertDefined(atomSites.getFractTransfMatrix32()); assertEquals(0.0, atomSites.getFractTransfMatrix32().get(0), TestHelper.ERROR_MARGIN); assertDefined(atomSites.getFractTransfMatrix33()); assertEquals(0.007241, atomSites.getFractTransfMatrix33().get(0), TestHelper.ERROR_MARGIN); assertDefined(atomSites.getFractTransfVector1()); assertEquals(0.0, atomSites.getFractTransfVector1().get(0), TestHelper.ERROR_MARGIN); assertDefined(atomSites.getFractTransfVector2()); assertEquals(0.0, atomSites.getFractTransfVector2().get(0), TestHelper.ERROR_MARGIN); assertDefined(atomSites.getFractTransfVector3()); assertEquals(0.0, atomSites.getFractTransfVector3().get(0), TestHelper.ERROR_MARGIN); } private void assertDefined(Column column) { assertNotNull(column); assertTrue(column.isDefined()); assertTrue(column.getRowCount() > 0); } @Test void testUndefinedColumnBehavior() throws IOException { CifFile textCifFile = CifIO.readFromInputStream(TestHelper.getInputStream("cif/0red.cif")); testUndefinedColumnBehavior(textCifFile); CifFile binaryCifFile = CifIO.readFromInputStream(TestHelper.getInputStream("bcif/0red.bcif")); testUndefinedColumnBehavior(binaryCifFile); } private void testUndefinedColumnBehavior(CifFile cifFile) { MmCifBlock block = cifFile.as(StandardSchemata.MMCIF).getFirstBlock(); assertNotNull(block.getBlockHeader(), "header is corrupted"); assertTrue(block.getEntry().isDefined()); String entryId = block.getEntry().getId().get(0); assertEquals("0RED", entryId); // atom site should be obtainable AtomSite atomSite = block.getAtomSite(); // and return its name assertEquals("atom_site", atomSite.getCategoryName()); // though not be present assertFalse(atomSite.isDefined()); // report 0 rows assertEquals(0, atomSite.getRowCount()); // columns still should be accessible FloatColumn cartnX = atomSite.getCartnX(); assertEquals("Cartn_x", cartnX.getColumnName()); assertEquals(0, cartnX.getRowCount()); assertFalse(cartnX.isDefined()); assertEquals(0, cartnX.values().count()); } @Test void testUnknownFeatureText() throws IOException { // read from cif InputStream inputStream = TestHelper.getInputStream("cif/1acj.cif"); MmCifFile text = CifIO.readFromInputStream(inputStream).as(StandardSchemata.MMCIF); Cell cell = text.getFirstBlock().getCell(); StrColumn pdbxUniqueAxis = cell.getPdbxUniqueAxis(); assertEquals(ValueKind.UNKNOWN, pdbxUniqueAxis.getValueKind(0)); assertEquals("", pdbxUniqueAxis.get(0)); } @Test void testNotPresentFeatureText() throws IOException { // read from cif InputStream inputStream = TestHelper.getInputStream("cif/1acj.cif"); MmCifFile text = CifIO.readFromInputStream(inputStream).as(StandardSchemata.MMCIF); StrColumn labelAltId = text.getFirstBlock().getAtomSite().getLabelAltId(); assertEquals(ValueKind.NOT_PRESENT, labelAltId.getValueKind(0)); assertEquals("", labelAltId.get(0)); } @Test void testUnknownFeatureBinary() throws IOException { // read from cif InputStream inputStream = TestHelper.getInputStream("bcif/1acj.bcif"); MmCifFile text = CifIO.readFromInputStream(inputStream).as(StandardSchemata.MMCIF); Cell cell = text.getFirstBlock().getCell(); StrColumn pdbxUniqueAxis = cell.getPdbxUniqueAxis(); assertEquals(ValueKind.UNKNOWN, pdbxUniqueAxis.getValueKind(0)); assertEquals("", pdbxUniqueAxis.get(0)); } @Test void testNotPresentFeatureBinary() throws IOException { // read from cif InputStream inputStream = TestHelper.getInputStream("bcif/1acj.bcif"); MmCifFile text = CifIO.readFromInputStream(inputStream).as(StandardSchemata.MMCIF); StrColumn labelAltId = text.getFirstBlock().getAtomSite().getLabelAltId(); assertEquals(ValueKind.NOT_PRESENT, labelAltId.getValueKind(0)); assertEquals("", labelAltId.get(0)); } @Test void roundTripViaBinary() throws IOException { // load cif file, encode as bcif, write as cif again - should roughly match original (number formatting will change) for (String id : TEST_CASES.keySet()) { roundTripViaBinary(id); } } private void roundTripViaBinary(String testCase) throws IOException { String originalContent = new String(TestHelper.getBytes("snapshot/" + testCase + ".cif")); CifFile originalFile = CifIO.readFromInputStream(TestHelper.getInputStream("snapshot/" + testCase + ".cif")); byte[] bcifBytes = CifIO.writeBinary(originalFile); CifFile bcifFile = CifIO.readFromInputStream(new ByteArrayInputStream(bcifBytes)); byte[] copyBytes = CifIO.writeText(bcifFile); String copyContent = new String(copyBytes); assertEqualsIgnoringQuotesAndDecimalZeros(originalContent, copyContent); } @Test void readCifWriteBcif() throws IOException { for (String id : TEST_CASES.keySet()) { readCifWriteBcif(id); } } private void readCifWriteBcif(String testCase) throws IOException { byte[] original = TestHelper.getBytes("snapshot/" + testCase + ".bcif"); CifFile originalFile = CifIO.readFromInputStream(TestHelper.getInputStream("cif/" + testCase + ".cif")).as(StandardSchemata.MMCIF); byte[] output = CifIO.writeBinary(originalFile); assertEquals(new String(original, StandardCharsets.UTF_8), new String(output, StandardCharsets.UTF_8)); assertArrayEquals(original, output, "binary write output does not match snapshot of output for " + testCase + " - did the implementation change? if so, update snapshot files in bcif/ciftools/"); } @Test void readBcifWriteCif() throws IOException { for (String id : TEST_CASES.keySet()) { readBcifWriteCif(id); } } private void readBcifWriteCif(String testCase) throws IOException { String originalContent = new String(TestHelper.getBytes("snapshot/" + testCase + ".cif")); MmCifFile originalFile = CifIO.readFromInputStream(TestHelper.getInputStream("snapshot/" + testCase + ".bcif")).as(StandardSchemata.MMCIF); String copyContent = new String(CifIO.writeText(originalFile)); assertEqualsIgnoringQuotesAndDecimalZeros(originalContent, copyContent); } /** * BinaryCIF might slightly violate the schema and lead to a ClassCastException if not handled. */ @Test void readRcsbAndEbiGeneric() throws IOException { CifFile rcsb = CifIO.readFromInputStream(TestHelper.getInputStream("bcif/1acj.bcif")); Column rcsbNdbSeqNum = rcsb.getBlocks().get(0) .getCategory("pdbx_nonpoly_scheme") .getColumn("ndb_seq_num"); assertEquals(83, rcsbNdbSeqNum.getRowCount()); CifFile ebi = CifIO.readFromInputStream(TestHelper.getInputStream("ebi/1acj.bcif")); Column ebiNdbSeqNum = ebi.getBlocks().get(0) .getCategory("pdbx_nonpoly_scheme") .getColumn("ndb_seq_num"); assertEquals(83, ebiNdbSeqNum.getRowCount()); } @Test void readRcsbAndEbiWithSchema() throws IOException { MmCifFile rcsb = CifIO.readFromInputStream(TestHelper.getInputStream("bcif/1acj.bcif")).as(StandardSchemata.MMCIF); StrColumn rcsbNdbSeqNum = rcsb.getFirstBlock() .getPdbxNonpolyScheme() .getNdbSeqNum(); assertEquals(83, rcsbNdbSeqNum.getRowCount()); MmCifFile ebi = CifIO.readFromInputStream(TestHelper.getInputStream("ebi/1acj.bcif")) .as(StandardSchemata.MMCIF); StrColumn ebiNdbSeqNum = ebi.getFirstBlock() .getPdbxNonpolyScheme() .getNdbSeqNum(); assertEquals(83, ebiNdbSeqNum.getRowCount()); } } ciftools-java-ciftools-java-7.0.1/src/test/java/org/rcsb/cif/NonMmcifFormatTest.java000066400000000000000000000161011476632315300303620ustar00rootroot00000000000000package org.rcsb.cif; import org.junit.jupiter.api.Test; import org.rcsb.cif.model.CifFile; import org.rcsb.cif.model.FloatColumn; import org.rcsb.cif.schema.StandardSchemata; import org.rcsb.cif.schema.core.Cell; import org.rcsb.cif.schema.core.CifCoreBlock; import org.rcsb.cif.schema.mm.ChemComp; import org.rcsb.cif.schema.mm.ChemCompAtom; import org.rcsb.cif.schema.mm.MmCifBlock; import java.io.IOException; import static org.junit.jupiter.api.Assertions.*; class NonMmcifFormatTest { @Test void shouldHandleLigandCif() throws IOException { // read CIF describing ligand CifFile cifFile = CifIO.readFromInputStream(TestHelper.getInputStream("non-mmcif/atp.cif")); MmCifBlock firstBlock = cifFile.as(StandardSchemata.MMCIF).getFirstBlock(); ChemComp chemComp = firstBlock.getChemComp(); assertEquals("ADENOSINE-5'-TRIPHOSPHATE", chemComp.getName().get(0)); assertEquals(507.181, chemComp.getFormulaWeight().get(0), TestHelper.ERROR_MARGIN); ChemCompAtom chemCompAtom = firstBlock.getChemCompAtom(); assertEquals("PG", chemCompAtom.getAtomId().get(0)); assertEquals(46.107, chemCompAtom.getModelCartnX().get(0)); assertEquals(45.182, chemCompAtom.getModelCartnY().get(0)); assertEquals(56.950, chemCompAtom.getModelCartnZ().get(0)); } @Test void shouldHandleCcdcFile() throws IOException { // read CIF describing ligand CifFile cifFile = CifIO.readFromInputStream(TestHelper.getInputStream("non-mmcif/867861-core.cif")); CifCoreBlock firstBlock = cifFile.as(StandardSchemata.CIF_CORE).getFirstBlock(); // single assertEquals("10.5517/ccy42jn", firstBlock.getColumn("audit_block_doi").getStringData(0)); assertEquals("10.5517/ccy42jn", firstBlock.getAudit().getBlockDoi().get(0)); assertEquals("CCDC 867861", firstBlock.getColumn("database_code_depnum_ccdc_archive").getStringData(0)); assertEquals("CCDC 867861", firstBlock.getDatabaseCode().getDepnumCcdcArchive().get(0)); // loop assertEquals("1", firstBlock.getColumn("citation_id").getStringData(0)); assertEquals("1", firstBlock.getCitation().getId().get(0)); assertEquals("10.1002/chem.201202070", firstBlock.getColumn("citation_doi").getStringData(0)); assertEquals("10.1002/chem.201202070", firstBlock.getCitation().getDoi().get(0)); assertEquals("2012", firstBlock.getColumn("citation_year").getStringData(0)); assertEquals(2012, firstBlock.getCitation().getYear().get(0)); // a 'number' assertEquals("11.0829(8)", firstBlock.getColumn("cell_length_a").getStringData(0)); // the interesting case: a column defined with import.get - should be float assertEquals(11.0829, firstBlock.getCell().getLengthA().get(0)); assertEquals("1", firstBlock.getColumn("cell_formula_units_Z").getStringData(0)); assertEquals(1, firstBlock.getCell().getFormulaUnitsZ().get(0)); // tests for trivial category functions (rowCount, column map etc) assertEquals(12, firstBlock.getCell().getColumns().size()); assertEquals(1, firstBlock.getCell().getRowCount()); assertTrue(firstBlock.getCell().isDefined()); // not present assertTrue(firstBlock.getAuditAuthor().getColumns().isEmpty()); assertEquals(0, firstBlock.getAuditAuthor().getRowCount()); assertFalse(firstBlock.getAuditAuthor().isDefined()); } @Test void shouldSupportCifCoreAliases() throws IOException { // read CIF describing ligand CifFile cifFile = CifIO.readFromInputStream(TestHelper.getInputStream("non-mmcif/CBMZPN01.cif")); CifCoreBlock firstBlock = cifFile.as(StandardSchemata.CIF_CORE).getFirstBlock(); assertAliases(firstBlock); CifCoreBlock secondBlock = CifBuilder.enterFile(StandardSchemata.CIF_CORE) .enterBlock("test") .enterSymmetry() .enterCellSetting() .add("monoclinic") .leaveColumn() .leaveCategory() .enterSymmetry() .enterSpaceGroupNameH_M() .add("P 21/c") .leaveColumn() .enterIntTablesNumber() .add(14) .leaveColumn() .leaveCategory() .leaveBlock() .leaveFile() .getFirstBlock(); assertAliases(secondBlock); // ensure that aliased builder methods exist CifBuilder.enterFile(StandardSchemata.CIF_CORE) .enterBlock("") .enterSpaceGroup() .enterNameH_mFull() .leaveColumn() .enterItNumber() .leaveColumn() .leaveCategory() .leaveBlock() .leaveFile(); } @Test void shouldRetrieveCellParamters() throws IOException { CifFile cifFile = CifIO.readFromInputStream(TestHelper.getInputStream("non-mmcif/CBMZPN01.cif")); CifCoreBlock firstBlock = cifFile.as(StandardSchemata.CIF_CORE).getFirstBlock(); firstBlock.getCategories() .entrySet() .stream() .map(entry -> entry.getKey() + " " + entry.getValue().getRowCount()) .forEach(System.out::println); Cell cell = firstBlock.getCell(); assertEquals(cell.getLengthA().get(0), toDouble(firstBlock.getColumn("cell_length_a").getStringData(0))); assertEquals(cell.getLengthB().get(0), toDouble(firstBlock.getColumn("cell_length_b").getStringData(0))); assertEquals(cell.getLengthC().get(0), toDouble(firstBlock.getColumn("cell_length_c").getStringData(0))); assertEquals(cell.getAngleAlpha().get(0), toDouble(firstBlock.getColumn("cell_angle_alpha").getStringData(0))); assertEquals(cell.getAngleBeta().get(0), toDouble(firstBlock.getColumn("cell_angle_beta").getStringData(0))); assertEquals(cell.getAngleGamma().get(0), toDouble(firstBlock.getColumn("cell_angle_gamma").getStringData(0))); } private static double toDouble(String raw) { return FloatColumn.parseFloat(raw); } private void assertAliases(CifCoreBlock firstBlock) { /* _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/c' _symmetry_Int_Tables_number 14 */ assertEquals("monoclinic", firstBlock.getSymmetry().getCellSetting().get(0)); assertEquals("monoclinic", firstBlock.getSymmetry().getColumn("cell_setting").getStringData(0)); assertEquals("P 21/c", firstBlock.getSpaceGroup().getNameH_mFull().get(0)); assertEquals("P 21/c", firstBlock.getSymmetry().getSpaceGroupNameH_M().get(0)); assertEquals("P 21/c", firstBlock.getSymmetry().getColumn("space_group_name_H-M").getStringData(0)); assertEquals(14, firstBlock.getSpaceGroup().getItNumber().get(0)); assertEquals(14, firstBlock.getSymmetry().getIntTablesNumber().get(0)); assertEquals("14", firstBlock.getSymmetry().getColumn("Int_Tables_number").getStringData(0)); } } ciftools-java-ciftools-java-7.0.1/src/test/java/org/rcsb/cif/ReaderTest.java000066400000000000000000000157661476632315300267250ustar00rootroot00000000000000package org.rcsb.cif; import org.junit.jupiter.api.Test; import org.rcsb.cif.model.CifFile; import org.rcsb.cif.model.FloatColumn; import org.rcsb.cif.model.IntColumn; import org.rcsb.cif.schema.StandardSchemata; import org.rcsb.cif.schema.mm.AtomSite; import org.rcsb.cif.schema.mm.MmCifBlock; import org.rcsb.cif.schema.mm.MmCifFile; import java.io.IOException; import java.io.InputStream; import java.util.ArrayList; import java.util.Comparator; import java.util.List; import java.util.Map; import java.util.OptionalDouble; import static org.junit.jupiter.api.Assertions.*; import static org.rcsb.cif.TestHelper.ERROR_MARGIN; import static org.rcsb.cif.TestHelper.TEST_CASES; class ReaderTest { @Test void testGzipReadingBehavior() throws IOException { // should recognize gzipped formats and decode them without specifying for (String id : TEST_CASES.keySet()) { testGzipReadingBehavior(id); } } private void testGzipReadingBehavior(String testCase) throws IOException { CifFile binaryGz = CifIO.readFromInputStream(TestHelper.getInputStream("bcif/" + testCase + ".bcif.gz")); assertEquals(testCase.toUpperCase(), binaryGz.getBlocks().get(0).getCategory("entry").getColumn("id").getStringData(0)); CifFile binary = CifIO.readFromInputStream(TestHelper.getInputStream("bcif/" + testCase + ".bcif")); assertEquals(testCase.toUpperCase(), binary.getBlocks().get(0).getCategory("entry").getColumn("id").getStringData(0)); CifFile textGz = CifIO.readFromInputStream(TestHelper.getInputStream("cif/" + testCase + ".cif.gz")); assertEquals(testCase.toUpperCase(), textGz.getBlocks().get(0).getCategory("entry").getColumn("id").getStringData(0)); CifFile text = CifIO.readFromInputStream(TestHelper.getInputStream("cif/" + testCase + ".cif")); assertEquals(testCase.toUpperCase(), text.getBlocks().get(0).getCategory("entry").getColumn("id").getStringData(0)); } @Test @SuppressWarnings("rawtypes") void parseBinary() throws IOException, ParsingException { for (Map.Entry testCase : TEST_CASES.entrySet()) { InputStream inputStream = TestHelper.getInputStream("bcif/" + testCase.getKey() + ".bcif"); checkParsedEntity(CifIO.readFromInputStream(inputStream), testCase.getValue()); } } @Test @SuppressWarnings("rawtypes") void parseText() throws ParsingException, IOException { for (Map.Entry testCase : TEST_CASES.entrySet()) { InputStream inputStream = TestHelper.getInputStream("cif/" + testCase.getKey() + ".cif"); checkParsedEntity(CifIO.readFromInputStream(inputStream), testCase.getValue()); } } @SuppressWarnings("rawtypes") private void checkParsedEntity(CifFile cifFile, List testData) throws ParsingException { MmCifBlock data = cifFile.as(StandardSchemata.MMCIF).getFirstBlock(); AtomSite _atom_site = data.getAtomSite(); double firstCoordinate = _atom_site.getCartnX().get(0); assertEquals((double) testData.get(0), firstCoordinate, ERROR_MARGIN, "coordinate parsing corrupted"); // the last residue sequence id IntColumn label_seq_id = _atom_site.getLabelSeqId(); label_seq_id.values().max().ifPresent(i -> assertEquals((int) testData.get(1), i, "sequence id parsing corrupted")); String stringValue = data.getCategory("entry").getColumn("id").getStringData(0); assertEquals(testData.get(2), stringValue, "id parsing corrupted"); } @Test void shouldReportExceptionForEmptyBinaryFile() throws ParsingException { InputStream inputStream = TestHelper.getInputStream("bcif/0emp.bcif"); assertThrows(ParsingException.class, () -> CifIO.readFromInputStream(inputStream)); } @Test void shouldReportExceptionForEmptyTextFile() throws ParsingException { InputStream inputStream = TestHelper.getInputStream("cif/0emp.cif"); assertThrows(ParsingException.class, () -> CifIO.readFromInputStream(inputStream)); } @Test void shouldHonorFileFormatAndFailWhenMismatching1() throws ParsingException { InputStream inputStream = TestHelper.getInputStream("bcif/1a2c.bcif"); CifOptions options = CifOptions.builder().fileFormatHint(CifOptions.CifOptionsBuilder.FileFormat.BCIF_GZIPPED).build(); assertThrows(ParsingException.class, () -> CifIO.readFromInputStream(inputStream, options)); } @Test void shouldHonorFileFormatAndFailWhenMismatching2() throws ParsingException { InputStream inputStream = TestHelper.getInputStream("bcif/1a2c.bcif"); CifOptions options = CifOptions.builder().fileFormatHint(CifOptions.CifOptionsBuilder.FileFormat.CIF_PLAIN).build(); assertThrows(ParsingException.class, () -> CifIO.readFromInputStream(inputStream, options)); } @Test void whenReadingAlphaFoldText_thenConfidenceScoresAvailable() throws IOException { String id = "AF-Q76EI6-F1-model_v4"; InputStream inputStream = TestHelper.getInputStream("cif/" + id + ".cif"); MmCifFile cifFile = CifIO.readFromInputStream(inputStream).as(StandardSchemata.MMCIF); OptionalDouble averageLocal = cifFile.getFirstBlock() .getMaQaMetricLocal() .getMetricValue() .values() .average(); assertTrue(averageLocal.isPresent()); } @Test void whenReadingStringWithEmptyQuotation_thenValueAvailable() throws IOException { String id = "AF-O49373-F1-model_v4"; InputStream inputStream = TestHelper.getInputStream("cif/" + id + ".cif"); MmCifFile cifFile = CifIO.readFromInputStream(inputStream).as(StandardSchemata.MMCIF); String gene = cifFile.getFirstBlock().getCategory("ma_target_ref_db_details").getColumn("gene_name").getStringData(0); assertEquals("''cytochrome P450", gene, "Gene name with additional quotes not parsed correctly"); } @Test void whenReadingBinaryColumnWithTypeMismatch_thenPerformanceNotDegrading() throws IOException { String id = "9a2f"; InputStream inputStream = TestHelper.getInputStream("bcif/" + id + ".bcif.gz"); AtomSite atomSite = CifIO.readFromInputStream(inputStream).as(StandardSchemata.MMCIF).getFirstBlock().getAtomSite(); // schema type is float but data is internally encoded as int -- assert that this doesn't degrade performance when accessing values one-by-one FloatColumn bIsoOrEquiv = atomSite.getBIsoOrEquiv(); long start = System.nanoTime(); double sum = 0.0; for (int i = 0; i < bIsoOrEquiv.getRowCount(); i++) { // invokes `getArray()`, which used to convert the internal array representation again and again if types diverged sum += bIsoOrEquiv.get(i); } assertEquals(0.0, sum); long end = System.nanoTime(); long delta_ms = (end - start) / 1_000_000; assertTrue(delta_ms < 250, "Access to took " + delta_ms + " ms and we deem that too slow"); } }ciftools-java-ciftools-java-7.0.1/src/test/java/org/rcsb/cif/SchemaValidationTest.java000066400000000000000000000063611476632315300307250ustar00rootroot00000000000000package org.rcsb.cif; import org.junit.jupiter.api.Test; import org.rcsb.cif.model.CifFile; import org.rcsb.cif.model.FloatColumn; import org.rcsb.cif.schema.StandardSchemata; import java.io.IOException; import static org.junit.jupiter.api.Assertions.assertThrows; class SchemaValidationTest { @Test void shouldPassForMmCifFileWithMmCifSchema() throws IOException { CifIO.readFromInputStream(TestHelper.getInputStream("cif/1acj.cif")) .as(StandardSchemata.MMCIF) .getFirstBlock() .getCell() .getLengthA() .get(0); } @Test void shouldPassForCifCoreFileWithCifCoreSchema() throws IOException { CifIO.readFromInputStream(TestHelper.getInputStream("non-mmcif/867861-core.cif")) .as(StandardSchemata.CIF_CORE) .getFirstBlock() .getCell() .getLengthA() .get(0); } @Test void shouldFailForMmCifFileWithCifCoreSchema() throws IOException { CifFile cifFile = CifIO.readFromInputStream(TestHelper.getInputStream("cif/1acj.cif")); assertThrows(SchemaMismatchException.class, () -> { try { cifFile.as(StandardSchemata.CIF_CORE); } catch (SchemaMismatchException e) { System.out.println("observed exception as expected: " + e); throw e; } }); } @Test void shouldFailForCifCoreFileWithMmCifSchema() throws IOException { CifFile cifFile = CifIO.readFromInputStream(TestHelper.getInputStream("non-mmcif/867861-core.cif")); assertThrows(SchemaMismatchException.class, () -> { try { cifFile.as(StandardSchemata.MMCIF); } catch (SchemaMismatchException e) { System.out.println("observed exception as expected: " + e); throw e; } }); } @Test void shouldFailForMmCifFileWithCifCoreSchemaWithoutValidationWhenEmptyColumnIsAccessed() throws IOException { FloatColumn lengthA = CifIO.readFromInputStream(TestHelper.getInputStream("cif/1acj.cif")) .asButWithoutValidation(StandardSchemata.CIF_CORE) .getFirstBlock() .getCell() .getLengthA(); assertThrows(EmptyColumnException.class, () -> { try { lengthA.get(0); } catch (EmptyColumnException e) { System.out.println("observed exception as expected: " + e); throw e; } }); } @Test void shouldFailForCifCoreFileWithMmCifSchemaWithoutValidationWhenEmptyColumnIsAccessed() throws IOException { FloatColumn lengthA = CifIO.readFromInputStream(TestHelper.getInputStream("non-mmcif/867861-core.cif")) .asButWithoutValidation(StandardSchemata.MMCIF) .getFirstBlock() .getCell() .getLengthA(); assertThrows(EmptyColumnException.class, () -> { try { lengthA.get(0); } catch (EmptyColumnException e) { System.out.println("observed exception as expected: " + e); throw e; } }); } } ciftools-java-ciftools-java-7.0.1/src/test/java/org/rcsb/cif/TestHelper.java000066400000000000000000000100741476632315300267250ustar00rootroot00000000000000package org.rcsb.cif; import org.junit.jupiter.api.Test; import org.rcsb.cif.binary.data.ByteArray; import java.io.ByteArrayOutputStream; import java.io.IOException; import java.io.InputStream; import java.util.List; import java.util.Map; import java.util.Objects; import java.util.regex.Pattern; import java.util.stream.Collectors; import java.util.stream.Stream; import java.util.zip.GZIPOutputStream; import static org.junit.jupiter.api.Assertions.assertEquals; import static org.junit.jupiter.api.Assertions.assertNotNull; /** * Origin of files: * - bcif created by Mol* encoder * - cif created by Mol* encoder * * All tests ensure that the behavior of the reference implementation (i.e. Mol*) is recreated rather than that output * is in perfect agreement with e.g. PDB files. */ public class TestHelper { public static final double ERROR_MARGIN = 0.001; @SuppressWarnings("rawtypes") public static final Map TEST_CASES = Stream.of( Stream.of("1acj", -12.503, 535, "1ACJ").collect(Collectors.toList()), Stream.of("1j59", -5.513, 207, "1J59").collect(Collectors.toList()), Stream.of("1pga", 26.778, 56, "1PGA").collect(Collectors.toList()), Stream.of("4cxl", -13.933, 29, "4CXL").collect(Collectors.toList()), Stream.of("5zmz", 10.752, 4, "5ZMZ").collect(Collectors.toList()) ).collect(Collectors.toMap(l -> (String) l.get(0), l -> l.subList(1, l.size()))); public static InputStream getInputStream(String localPath) { InputStream inputStream = Thread.currentThread().getContextClassLoader().getResourceAsStream(localPath); InputStream re = inputStream == null ? TestHelper.class.getResourceAsStream(localPath) : inputStream; Objects.requireNonNull(re, "Could not load test resource " + localPath); return re; } public static byte[] getBytes(String localPath) throws IOException { ByteArrayOutputStream byteArrayOutputStream = new ByteArrayOutputStream(); int bytesRead; byte[] buffer = new byte[1024]; InputStream inputStream = getInputStream(localPath); while ((bytesRead = inputStream.read(buffer, 0, buffer.length)) != -1) { byteArrayOutputStream.write(buffer, 0, bytesRead); } byteArrayOutputStream.flush(); byte[] byteArray = byteArrayOutputStream.toByteArray(); byteArrayOutputStream.close(); inputStream.close(); return byteArray; } public static void assertEqualsIgnoringQuotesAndDecimalZeros(String expected, String actual) { assertEquals(expected.replaceAll("\"", "").replaceAll("(\\d+\\.\\d{0,2})\\d*", "$1").replaceAll("\\.0+ ", " ").replaceAll("(\\.[1-9]+)0+", "$1"), actual.replaceAll("\"", "").replaceAll("(\\d+\\.\\d{0,2})\\d*", "$1").replaceAll("\\.0+ ", " ").replaceAll("(\\.[1-9]+)0+", "$1")); } public static int[] convertToIntArray(byte[] bytes) { int[] out = new int[bytes.length]; for (int i = 0; i < out.length; i++) { out[i] = bytes[i] & 0xFF; } return out; } public static int[] convertToIntArray(String hex) { return Pattern.compile(" ").splitAsStream(hex) .map(s -> "0x" + s) .mapToInt(Integer::decode) .toArray(); } public static byte[] compress(byte[] bytes) throws IOException { byte[] output; try (ByteArrayOutputStream byteStream = new ByteArrayOutputStream(bytes.length)) { try (GZIPOutputStream zipStream = new GZIPOutputStream(byteStream)) { zipStream.write(bytes); } output = byteStream.toByteArray(); } return output; } @Test void shouldAcquireInputStream() { assertNotNull(getInputStream("cif/1pga.cif"), "Could not acquire inputstream of local resource"); } @Test void messagePackToUint8Array() throws IOException { String id = "1j59.bcif"; assertNotNull(new ByteArray(TestHelper.getBytes("bcif/" + id)) .decode() .getData()); } } ciftools-java-ciftools-java-7.0.1/src/test/java/org/rcsb/cif/UpdateTestFiles.java000066400000000000000000000023601476632315300277120ustar00rootroot00000000000000package org.rcsb.cif; import org.rcsb.cif.model.CifFile; import org.rcsb.cif.schema.StandardSchemata; import java.io.IOException; import java.io.InputStream; import java.nio.file.Path; import java.nio.file.Paths; import static org.rcsb.cif.TestHelper.TEST_CASES; /** * Args[0] points to snapshot directory: ciftools-java/src/test/resources/snapshot/ */ public class UpdateTestFiles { public static void main(String[] args) throws IOException { Path dest = Paths.get(args[0]); // run to update snapshot files for (String id : TEST_CASES.keySet()) { InputStream inputStream = TestHelper.getInputStream("cif/" + id + ".cif"); CifFile data = CifIO.readFromInputStream(inputStream).as(StandardSchemata.MMCIF); CifOptions options = CifOptions.builder().build(); CifOptions optionsGzip = CifOptions.builder().gzip(true).build(); // convert to cif/bcif CifIO.writeText(data, dest.resolve(id + ".cif"), options); CifIO.writeText(data, dest.resolve(id + ".cif.gz"), optionsGzip); CifIO.writeBinary(data, dest.resolve(id + ".bcif"), options); CifIO.writeBinary(data, dest.resolve(id + ".bcif.gz"), optionsGzip); } } } ciftools-java-ciftools-java-7.0.1/src/test/java/org/rcsb/cif/WriterTest.java000066400000000000000000000273411476632315300267670ustar00rootroot00000000000000package org.rcsb.cif; import org.junit.jupiter.api.Test; import org.rcsb.cif.binary.codec.MessagePackCodec; import org.rcsb.cif.model.BlockBuilder; import org.rcsb.cif.model.Category; import org.rcsb.cif.model.CategoryBuilder; import org.rcsb.cif.model.CifFile; import org.rcsb.cif.model.CifFileBuilder; import org.rcsb.cif.model.Column; import org.rcsb.cif.model.FloatColumn; import org.rcsb.cif.model.FloatColumnBuilder; import org.rcsb.cif.model.IntColumn; import org.rcsb.cif.model.IntColumnBuilder; import org.rcsb.cif.model.builder.CategoryBuilderImpl; import org.rcsb.cif.model.builder.FloatColumnBuilderImpl; import org.rcsb.cif.model.text.TextCategory; import org.rcsb.cif.schema.StandardSchemata; import org.rcsb.cif.schema.core.AtomSite; import org.rcsb.cif.schema.core.CifCoreBlock; import org.rcsb.cif.schema.core.CifCoreFile; import org.rcsb.cif.schema.mm.MmCifBlock; import org.rcsb.cif.schema.mm.MmCifFile; import java.io.ByteArrayInputStream; import java.io.IOException; import java.io.InputStream; import java.util.Arrays; import java.util.Locale; import java.util.Map; import java.util.regex.Pattern; import static org.junit.jupiter.api.Assertions.*; import static org.rcsb.cif.TestHelper.TEST_CASES; import static org.rcsb.cif.TestHelper.assertEqualsIgnoringQuotesAndDecimalZeros; class WriterTest { @Test void testNumberFormatOfBuiltCifFile() throws IOException { CifFile cifFile = CifBuilder.enterFile() .enterBlock("test") .enterCategory("atom_site") .enterFloatColumn("occupancy") .add(1, 2, 3.456789012345, 1 / 3.0 * 0.999999999999) .leaveColumn() .leaveCategory() .leaveBlock() .leaveFile(); String output = new String(CifIO.writeText(cifFile)); Pattern.compile("\n") .splitAsStream(output) .filter(line -> { try { Double.parseDouble(line); return true; } catch (NumberFormatException e) { return false; } }) .map(String::trim) .forEach(number -> assertEquals(2, number.split("\\.")[1].length())); } @Test void shouldReturnIntAndFloatColumn() throws IOException { // upon serialization int and double types were lost for built files CategoryBuilder, ? extends CifFileBuilder> categoryBuilder = CifBuilder.enterFile() .enterBlock("test") .enterCategory("test"); // zero regrets for these generics IntColumnBuilder, ? extends CifFileBuilder>, ? extends BlockBuilder, ? extends CifFileBuilder> ints = categoryBuilder.enterIntColumn("ints"); FloatColumnBuilder, ? extends CifFileBuilder>, ? extends BlockBuilder, ? extends CifFileBuilder> floats = categoryBuilder.enterFloatColumn("floats"); ints.add(1, 2, 3); floats.add(-1.234, 3.1415, 42); CifFile cifFile = categoryBuilder.leaveCategory() .leaveBlock() .leaveFile(); byte[] binary = CifIO.writeBinary(cifFile); byte[] text = CifIO.writeText(cifFile); CifFile binaryFile = CifIO.readFromInputStream(new ByteArrayInputStream(binary)); CifFile textFile = CifIO.readFromInputStream(new ByteArrayInputStream(text)); Category binaryCategory = binaryFile.getBlocks().get(0).getCategory("test"); Category textCategory = textFile.getBlocks().get(0).getCategory("test"); // binary data should have retained type IntColumn binaryIntColumn = (IntColumn) binaryCategory.getColumn("ints"); FloatColumn binaryFloatColumn = (FloatColumn) binaryCategory.getColumn("floats"); // in text impl we cant be sure without meta information that this is not string data Column textIntColumn = textCategory.getColumn("ints"); Column textFloatColumn = textCategory.getColumn("floats"); assertNotNull(binaryIntColumn); assertNotNull(binaryFloatColumn); assertNotNull(textIntColumn); assertNotNull(textFloatColumn); } @Test void testClassInferenceOfBuiltMmCifFile() { MmCifFile cifFile = CifBuilder.enterFile(StandardSchemata.MMCIF) .enterBlock("test") .enterAtomSite() .enterBIsoOrEquiv() .add(1, 2, 3.456789012345, 1 / 3.0 * 0.999999999999) .leaveColumn() .leaveCategory() .leaveBlock() .leaveFile(); MmCifBlock block = cifFile.getFirstBlock(); assertTrue(block.getCategory("atom_site") instanceof org.rcsb.cif.schema.mm.AtomSite); assertTrue(block.getCategory("atom_site").getColumn("B_iso_or_equiv") instanceof FloatColumn); Category atom_site = new CategoryBuilderImpl<>("atom_site", null).build(); assertTrue(atom_site instanceof TextCategory); FloatColumn cartnX = new FloatColumnBuilderImpl<>("atom_site", "Cartn_x", null).build(); assertNotNull(cartnX); } @Test void testClassInferenceOfBuiltCifCoreFile() { CifCoreFile cifFile = CifBuilder.enterFile(StandardSchemata.CIF_CORE) .enterBlock("test") .enterAtomSite() .enterBIsoOrEquiv() .add(1, 2, 3.456789012345, 1 / 3.0 * 0.999999999999) .leaveColumn() .leaveCategory() .leaveBlock() .leaveFile(); CifCoreBlock block = cifFile.getFirstBlock(); FloatColumn columnBySchema = block.getAtomSite().getBIsoOrEquiv(); assertTrue(columnBySchema.isDefined()); Column columnByName = block.getColumn("atom_site_B_iso_or_equiv"); assertTrue(columnByName.isDefined()); assertTrue(columnByName instanceof FloatColumn); AtomSite categoryBySchema = block.getAtomSite(); assertTrue(categoryBySchema.isDefined()); assertEquals(1, categoryBySchema.getColumns().size()); // retrieval by name is supposed to fail Category categoryByName = block.getCategory("atom_site"); assertFalse(categoryByName.isDefined()); Category atom_site = new CategoryBuilderImpl<>("atom_site", null).build(); assertTrue(atom_site instanceof TextCategory); FloatColumn cartnX = new FloatColumnBuilderImpl<>("atom_site", "Cartn_x", null).build(); assertNotNull(cartnX); } @Test void writeText() throws ParsingException, IOException { for (String id : TEST_CASES.keySet()) { writeText(id); } } private void writeText(String testCase) throws ParsingException, IOException { String original = new String(TestHelper.getBytes("cif/" + testCase + ".cif")); // read from cif InputStream inputStream = TestHelper.getInputStream("cif/" + testCase + ".cif"); CifFile text = CifIO.readFromInputStream(inputStream); // convert to cif String copy = new String(CifIO.writeText(text)); assertEqualsIgnoringQuotesAndDecimalZeros(original, copy); } @Test void writeBinary() throws ParsingException, IOException { for (String id : TEST_CASES.keySet()) { writeBinary(id); } } private void writeBinary(String testCase) throws ParsingException, IOException { // a snapshot of the ciftools output is used - the implementation will not exactly recreate Mol* output // this test is to check if some code change breaks byte[] original = TestHelper.getBytes("snapshot/" + testCase + ".bcif"); // create gzip on the fly so differences in gzip impl don't cause test failures on Java 17 byte[] originalGzip = TestHelper.compress(original); // read from bcif InputStream inputStream = TestHelper.getInputStream("snapshot/" + testCase + ".bcif"); CifFile binary = CifIO.readFromInputStream(inputStream); // convert to bcif byte[] output = CifIO.writeBinary(binary); byte[] outputGzip = CifIO.writeBinary(binary, CifOptions.builder().gzip(true).build()); assertEquals(new String(original), new String(output), "failed for " + testCase); assertEquals(new String(originalGzip), new String(outputGzip), "failed (gzip) for " + testCase); // cannot match to David's bcif data as column types differ slightly assertArrayEquals(original, output, "binary write output does not match snapshot of output - did the implementation change?" + " if so, update snapshot files in snapshot/"); assertArrayEquals(originalGzip, outputGzip, "binary write output does not match snapshot of output - did the implementation change?" + " if so, update snapshot files in snapshot/"); } @Test @SuppressWarnings("unchecked") void shouldWriteNullMaskIfAllValuesPresent() throws IOException { CifFile cifFile = CifIO.readFromInputStream(TestHelper.getInputStream("cif/1a2c.cif")); byte[] bytes = CifIO.writeBinary(cifFile); Map message = MessagePackCodec.decode(new ByteArrayInputStream(bytes)); Map block = (Map) ((Object[]) message.get("dataBlocks"))[0]; Map atomSite = (Map) Arrays.stream((Object[]) block.get("categories")).map(Map.class::cast).filter(m -> m.get("name").equals("_atom_site")).findFirst().orElse(null); assertNotNull(atomSite); Map authAsymId = (Map) Arrays.stream((Object[]) atomSite.get("columns")).map(Map.class::cast).filter(m -> m.get("name").equals("auth_asym_id")).findFirst().orElse(null); assertNotNull(authAsymId); assertNull(authAsymId.get("mask"), "empty mask must be encoded by 'null' value"); } @Test void testNonEnglishLocaleSupport() throws IOException { // set to some locale that has a different number format Locale.setDefault(Locale.FRANCE); MmCifFile cifFile = CifIO.readFromInputStream(TestHelper.getInputStream("cif/1a2c.cif")) .as(StandardSchemata.MMCIF); byte[] written = CifIO.writeText(cifFile); MmCifFile back = CifIO.readFromInputStream(new ByteArrayInputStream(written)) .as(StandardSchemata.MMCIF); org.rcsb.cif.schema.mm.AtomSite atomSite = back.getFirstBlock().getAtomSite(); assertEquals(18.623, atomSite.getCartnX().get(0)); assertEquals(1.00, atomSite.getOccupancy().get(0)); assertEquals(0.013895, back.getFirstBlock().getAtomSites().getFractTransfMatrix11().get(0)); } @Test void whenReading5E_thenNotTreatedAsScientificNumber() throws IOException { // might treat the 5E in `TNT refinement 5E ? 4 ` as scientific notation MmCifFile cifFile = CifIO.readFromInputStream(TestHelper.getInputStream("cif/1onx.cif")) .as(StandardSchemata.MMCIF); assertNotNull(CifIO.writeBinary(cifFile)); } @Test void whenReadingChecksum_thenNotTreatedAsInt() throws IOException { // might treat the CRC64 in `_ma_target_ref_db_details.seq_db_sequence_checksum 0197355516942160` as int MmCifFile cifFile = CifIO.readFromInputStream(TestHelper.getInputStream("cif/AF-P41068-F1-model_v4.cif")) .as(StandardSchemata.MMCIF); assertEquals("0197355516942160", cifFile.getFirstBlock().getMaTargetRefDbDetails().getSeqDbSequenceChecksum().get(0)); assertNotNull(CifIO.writeBinary(cifFile)); } } ciftools-java-ciftools-java-7.0.1/src/test/java/org/rcsb/cif/binary/000077500000000000000000000000001476632315300252655ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/test/java/org/rcsb/cif/binary/codec/000077500000000000000000000000001476632315300263425ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/test/java/org/rcsb/cif/binary/codec/ByteArrayCodecTest.java000066400000000000000000000071451476632315300327140ustar00rootroot00000000000000package org.rcsb.cif.binary.codec; import org.junit.jupiter.api.Test; import org.rcsb.cif.TestHelper; import org.rcsb.cif.binary.data.*; import org.rcsb.cif.binary.encoding.ByteArrayEncoding; import static org.junit.jupiter.api.Assertions.assertArrayEquals; class ByteArrayCodecTest { @Test void testForwardInt8() { // create test case Int8Array plainArray = new Int8Array(new int[] { 1, 2, 3, 4, -128, 127 }); // encode ByteArray encodedData = plainArray.encode(); // decode Int8Array decodedArray = encodedData.decode(ByteArrayEncoding.INT8); assertArrayEquals(plainArray.getData(), decodedArray.getData()); } @Test void testForwardInt16() { // create test case Int16Array plainArray = new Int16Array(new int[] { 1, 2, 3, 4, -32_768, 32_767 }); // encode ByteArray encodedData = plainArray.encode(); // decode IntArray decodedArray = encodedData.decode(ByteArrayEncoding.INT16); assertArrayEquals(plainArray.getData(), decodedArray.getData()); } @Test void testForwardInt32() { // create test case Int32Array plainArray = new Int32Array(new int[] { 1, 2, 3, 4, -2_147_483_648, 2_147_483_647 }); // encode ByteArray encodedData = plainArray.encode(); // decode IntArray decodedArray = encodedData.decode(ByteArrayEncoding.INT32); assertArrayEquals(plainArray.getData(), decodedArray.getData()); } @Test void testForwardUint8() { // create test case Uint8Array plainArray = new Uint8Array(new int[] { 1, 2, 3, 4, 0, 255 }); // encode ByteArray encodedData = plainArray.encode(); // decode IntArray decodedArray = encodedData.decode(ByteArrayEncoding.UINT8); assertArrayEquals(plainArray.getData(), decodedArray.getData()); } @Test void testForwardUint16() { // create test case Uint16Array plainArray = new Uint16Array(new int[] { 1, 2, 3, 4, 0, 65_535 }); // encode ByteArray encodedData = plainArray.encode(); // decode IntArray decodedArray = encodedData.decode(ByteArrayEncoding.UINT16); assertArrayEquals(plainArray.getData(), decodedArray.getData()); } @Test void testForwardUint32() { // create test case Uint32Array plainArray = new Uint32Array(new int[] { 1, 2, 3, 4, 0, Integer.MAX_VALUE }); // encode ByteArray encodedData = plainArray.encode(); // decode IntArray decodedArray = encodedData.decode(ByteArrayEncoding.UINT32); assertArrayEquals(plainArray.getData(), decodedArray.getData()); } @Test void testForwardFloat32() { // create test case Float32Array plainArray = new Float32Array(new double[] { -1.0, 2.3, -3.5, 4, -Float.MAX_VALUE, Float.MAX_VALUE }); // encode ByteArray encodedData = plainArray.encode(); // decode FloatArray decodedArray = encodedData.decode(ByteArrayEncoding.FLOAT32); assertArrayEquals(plainArray.getData(), decodedArray.getData(), TestHelper.ERROR_MARGIN); } @Test void testForwardFloat64() { // create test case Float64Array plainArray = new Float64Array(new double[] { -1.0, 2.3, -3.5, 4, -Double.MAX_VALUE, Double.MAX_VALUE }); // encode ByteArray encodedData = plainArray.encode(); // decode FloatArray decodedArray = encodedData.decode(ByteArrayEncoding.FLOAT64); assertArrayEquals(plainArray.getData(), decodedArray.getData(), TestHelper.ERROR_MARGIN); } }ciftools-java-ciftools-java-7.0.1/src/test/java/org/rcsb/cif/binary/codec/DeltaCodecTest.java000066400000000000000000000030501476632315300320320ustar00rootroot00000000000000package org.rcsb.cif.binary.codec; import org.junit.jupiter.api.Test; import org.rcsb.cif.binary.data.Int8Array; import org.rcsb.cif.binary.encoding.DeltaEncoding; import static org.junit.jupiter.api.Assertions.*; class DeltaCodecTest { @Test void testForward() { // create test case Int8Array plainArray = new Int8Array(new int[] { 1, 2, 3, 4, 5, 6 }); // encode DeltaEncoding deltaEncoding = new DeltaEncoding<>(); Int8Array encodedData = plainArray.encode(deltaEncoding); // decode Int8Array decodedArray = encodedData.decode(deltaEncoding); assertArrayEquals(plainArray.getData(), decodedArray.getData()); } @Test void honorSrcType() { // create test case Int8Array plainArray = new Int8Array(new int[] { 1, 2, 3, 4, 5, 6 }); // encode DeltaEncoding deltaEncoding = new DeltaEncoding<>(); Int8Array encodedData = plainArray.encode(deltaEncoding); // decode Int8Array decodedArray = encodedData.decode(deltaEncoding); assertNotNull(decodedArray); } @Test void emptyCase() { Int8Array plainArray = new Int8Array(new int[0]); // encode DeltaEncoding deltaEncoding = new DeltaEncoding<>(); Int8Array encodedData = plainArray.encode(deltaEncoding); assertEquals(0, encodedData.length()); // decode Int8Array decodedArray = encodedData.decode(deltaEncoding); assertEquals(0, decodedArray.length()); } }ciftools-java-ciftools-java-7.0.1/src/test/java/org/rcsb/cif/binary/codec/FixedPointCodecTest.java000066400000000000000000000024551476632315300330620ustar00rootroot00000000000000package org.rcsb.cif.binary.codec; import org.junit.jupiter.api.Test; import org.rcsb.cif.TestHelper; import org.rcsb.cif.binary.data.*; import org.rcsb.cif.binary.encoding.FixedPointEncoding; import static org.junit.jupiter.api.Assertions.assertArrayEquals; class FixedPointCodecTest { @Test void testForward() { // create test case int factor = 1000; Float64Array plainArray = new Float64Array(new double[] { -1, 2.04, -100.5893, 42, Integer.MAX_VALUE / (double) factor, Integer.MIN_VALUE / (double) factor }); // encode FixedPointEncoding fixedPointEncoding = new FixedPointEncoding(factor); Int32Array encodedData = plainArray.encode(fixedPointEncoding); // decode FloatArray decodedArray = encodedData.decode(fixedPointEncoding); assertArrayEquals(plainArray.getData(), decodedArray.getData(), TestHelper.ERROR_MARGIN); } @Test void testFixedPoint() { Int32Array intArray = new Int32Array(new int[] { 10001, 100203, 124542 }); FloatArray testFloatArray = new Float64Array(new double[] { 10.001, 100.203, 124.542 }); FloatArray floatArray = intArray.decode(new FixedPointEncoding(1000, 3)); assertArrayEquals(testFloatArray.getData(), floatArray.getData(), 0.001f); } }IntegerPackingCodecTest.java000066400000000000000000000014651476632315300336240ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/test/java/org/rcsb/cif/binary/codecpackage org.rcsb.cif.binary.codec; import org.junit.jupiter.api.Test; import org.rcsb.cif.binary.data.Int32Array; import org.rcsb.cif.binary.data.IntArray; import org.rcsb.cif.binary.encoding.IntegerPackingEncoding; import static org.junit.jupiter.api.Assertions.assertArrayEquals; class IntegerPackingCodecTest { @Test void testForward() { // create test case Int32Array plainArray = new Int32Array(new int[] { -1, 2, -100, 42, 126 }); // encode IntegerPackingEncoding integerPackingEncoding = new IntegerPackingEncoding(); IntArray encodedData = plainArray.encode(integerPackingEncoding); // decode Int32Array decodedArray = encodedData.decode(integerPackingEncoding); assertArrayEquals(plainArray.getData(), decodedArray.getData()); } }IntervalQuantizationCodecTest.java000066400000000000000000000015451476632315300351240ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/test/java/org/rcsb/cif/binary/codecpackage org.rcsb.cif.binary.codec; import org.junit.jupiter.api.Test; import org.rcsb.cif.binary.data.Float32Array; import org.rcsb.cif.binary.data.FloatArray; import org.rcsb.cif.binary.data.Int32Array; import org.rcsb.cif.binary.encoding.IntervalQuantizationEncoding; import static org.junit.jupiter.api.Assertions.assertArrayEquals; class IntervalQuantizationCodecTest { @Test void testEncode() { // create test case FloatArray plainArray = new Float32Array(new double[] { 0.5, 1, 1.5, 2, 3, 1.345 }); Int32Array expected = new Int32Array( new int[] { 0, 0, 1, 2, 2, 1 }); // encode Int32Array encodedData = new IntervalQuantizationEncoding(1, 2, 3, 32).encode(plainArray); assertArrayEquals(expected.getData(), encodedData.getData()); } // no round-trip or decode test as codec is not lossless }ciftools-java-ciftools-java-7.0.1/src/test/java/org/rcsb/cif/binary/codec/MessagePackCodecTest.java000066400000000000000000000152601476632315300331720ustar00rootroot00000000000000package org.rcsb.cif.binary.codec; import org.junit.jupiter.api.Test; import org.rcsb.cif.TestHelper; import java.io.ByteArrayInputStream; import java.io.IOException; import java.io.InputStream; import java.util.HashMap; import java.util.LinkedHashMap; import java.util.Map; import static org.junit.jupiter.api.Assertions.assertArrayEquals; import static org.junit.jupiter.api.Assertions.assertEquals; import static org.rcsb.cif.TestHelper.convertToIntArray; /** * - Obtain MessagePacked data at: https://msgpack.org/ * - Always use a sorted Map implementation (e.g. LinkedHashMap) as order matters. */ class MessagePackCodecTest { @Test void encodeString() { int[] expected = convertToIntArray("82 a2 53 31 a0 a2 53 32 ab 4c 6f 72 65 6d 20 69 70 73 75 6d"); // {"S1":"","S2":"Lorem ipsum"} Map originalMap = new LinkedHashMap<>(); originalMap.put("S1", ""); originalMap.put("S2", "Lorem ipsum"); int[] actual = convertToIntArray(MessagePackCodec.encode(originalMap)); assertArrayEquals(expected, actual); } @Test void encodeNumbers() { int[] expected = convertToIntArray("82 a2 49 31 11 a2 44 31 cb c0 50 6c cc cc cc cc cd"); // {"I1": 17,"D1":-65.7} Map originalMap = new LinkedHashMap<>(); originalMap.put("I1", 17); originalMap.put("D1", -65.7); int[] actual = convertToIntArray(MessagePackCodec.encode(originalMap)); assertArrayEquals(expected, actual); } @Test void encodeNull() { int[] expected = convertToIntArray("81 a4 6e 75 6c 6c c0"); // {"null":null} Map originalMap = new LinkedHashMap<>(); originalMap.put("null", null); int[] actual = convertToIntArray(MessagePackCodec.encode(originalMap)); assertArrayEquals(expected, actual); } @Test void encodeBoolean() { int[] expected = convertToIntArray("82 a4 74 72 75 65 c3 a5 66 61 6c 73 65 c2"); // {"true":true} Map originalMap = new LinkedHashMap<>(); originalMap.put("true", true); originalMap.put("false", false); int[] actual = convertToIntArray(MessagePackCodec.encode(originalMap)); assertArrayEquals(expected, actual); } @Test void encodeEmptyMap() { int[] expected = convertToIntArray("81 a3 6f 62 6a 80"); // {"obj":{}} Map originalMap = new LinkedHashMap<>(); originalMap.put("obj", new LinkedHashMap<>()); int[] actual = convertToIntArray(MessagePackCodec.encode(originalMap)); assertArrayEquals(expected, actual); } @Test void encodeMap() { int[] expected = convertToIntArray("81 a3 6f 62 6a 83 a2 53 31 a3 73 74 72 a2 49 31 f4 a2 44 31 cb 40 5f d4 b0 f2 7b b2 ff"); // {"obj":{"S1":"str","I1":-12,"D1":127.3233}} Map originalMap = new LinkedHashMap<>(); Map internal = new LinkedHashMap<>(); internal.put("S1", "str"); internal.put("I1", -12); internal.put("D1", 127.3233); originalMap.put("obj", internal); int[] actual = convertToIntArray(MessagePackCodec.encode(originalMap)); assertArrayEquals(expected, actual); } @Test void encodeEmptyArray() { int[] expected = convertToIntArray("81 a3 61 72 72 90"); // {"arr":[]} Map originalMap = new HashMap<>(); originalMap.put("arr", new Object[0]); int[] actual = convertToIntArray(MessagePackCodec.encode(originalMap)); assertArrayEquals(expected, actual); } @Test void testForward() throws IOException { // create test case Map originalMap = new LinkedHashMap<>(); originalMap.put("S1", "Lorem"); originalMap.put("S2", "Lorem ipsum dolor sit amet, consetetur sadipscing elitr, sed diam nonumy eirmod tempor " + "invidunt ut labore et dolore magna aliquyam erat, sed diam voluptua."); originalMap.put("S3", "Lorem ipsum dolor sit amet, consetetur sadipscing elitr, sed diam nonumy eirmod tempor " + "invidunt ut labore et dolore magna aliquyam erat, sed diam voluptua. At vero eos et accusam et justo " + "duo dolores et ea rebum. Stet clita kasd gubergren, no sea takimata sanctus est Lorem ipsum dolor sit " + "amet. Lorem ipsum dolor sit amet, consetetur sadipscing elitr, sed diam nonumy eirmod tempor invidunt " + "ut labore et dolore magna aliquyam erat, sed diam voluptua. At vero eos et accusam et justo duo " + "dolores et ea rebum."); originalMap.put("S4", "Lorem ipsum dolor sit amet, consetetur sadipscing elitr, sed diam nonumy eirmod tempor " + "invidunt ut labore et dolore magna aliquyam erat, sed diam voluptua. At vero eos et accusam et justo " + "duo dolores et ea rebum. Stet clita kasd gubergren, no sea takimata sanctus est Lorem ipsum dolor sit " + "amet. Lorem ipsum dolor sit amet, consetetur sadipscing elitr, sed diam nonumy eirmod tempor invidunt " + "ut labore et dolore magna aliquyam erat, sed diam voluptua. At vero eos et accusam et justo duo " + "dolores et ea rebum. Stet clita kasd gubergren, no sea takimata sanctus est Lorem ipsum dolor sit " + "amet."); originalMap.put("null", null); // encode by MessagePack byte[] packed = MessagePackCodec.encode(originalMap); // decode by MessagePack Map unpacked = MessagePackCodec.decode(new ByteArrayInputStream(packed)); assertEquals(originalMap, unpacked); } @Test void testNegFixInt() throws IOException { // there was a strange case when negative int values with length of 1 byte where horribly misinterpreted as 4 // bytes of information Map originalMap = new LinkedHashMap<>(); originalMap.put("entry", -5); byte[] packed = MessagePackCodec.encode(originalMap); Map unpacked = MessagePackCodec.decode(new ByteArrayInputStream(packed)); assertEquals(originalMap, unpacked); assertEquals(-5, unpacked.get("entry")); } @Test void testBackward() throws IOException { // obtain example file InputStream inputStream = TestHelper.getInputStream("bcif/1pga.bcif"); // decode Map unpacked = MessagePackCodec.decode(inputStream); // encode byte[] packed = MessagePackCodec.encode(unpacked); assertArrayEquals(TestHelper.getBytes("bcif/1pga.bcif"), packed); } }ciftools-java-ciftools-java-7.0.1/src/test/java/org/rcsb/cif/binary/codec/RunLengthCodecTest.java000066400000000000000000000030671476632315300327170ustar00rootroot00000000000000package org.rcsb.cif.binary.codec; import org.junit.jupiter.api.Test; import org.rcsb.cif.binary.data.*; import org.rcsb.cif.binary.encoding.RunLengthEncoding; import static org.junit.jupiter.api.Assertions.assertArrayEquals; class RunLengthCodecTest { @Test void testForward() { // create test case Int32Array plainArray = new Int32Array(new int[] { 15, 15, 15, 100, 100, 111, 111, 111, 111, 10000, 10000, 10000, 10000, 10000, 10000 }); // encode RunLengthEncoding runLengthEncoding = new RunLengthEncoding(); Int32Array encodedData = plainArray.encode(runLengthEncoding); // decode IntArray decodedArray = encodedData.decode(runLengthEncoding); assertArrayEquals(plainArray.getData(), decodedArray.getData()); } @Test void testEncode() { int[] expected = new int[] { 1, 3, 2, 1, 3, 2 }; Int8Array plainArray = new Int8Array(new int[] { 1, 1, 1, 2, 3, 3 }); RunLengthEncoding runLengthEncoding = new RunLengthEncoding(); Int32Array encodedData = plainArray.encode(runLengthEncoding); assertArrayEquals(expected, encodedData.getData()); } @Test void testDecode() { int[] expected = new int[] { 15, 15, 15, 100, 100, 111, 111, 111, 111, 10000, 10000, 10000, 10000, 10000, 10000 }; Int32Array encodedArray = new Int32Array(new int[] { 15, 3, 100, 2, 111, 4, 10000, 6 }); IntArray plainData = encodedArray.decode(new RunLengthEncoding(3, expected.length)); assertArrayEquals(expected, plainData.getData()); } }ciftools-java-ciftools-java-7.0.1/src/test/java/org/rcsb/cif/binary/codec/StringArrayCodecTest.java000066400000000000000000000057641476632315300332640ustar00rootroot00000000000000package org.rcsb.cif.binary.codec; import org.junit.jupiter.api.Test; import org.rcsb.cif.binary.data.ByteArray; import org.rcsb.cif.binary.data.StringArray; import org.rcsb.cif.binary.encoding.StringArrayEncoding; import java.util.regex.Pattern; import java.util.stream.IntStream; import static org.junit.jupiter.api.Assertions.assertArrayEquals; class StringArrayCodecTest { @Test void testForward() { // create test case StringArray plainArray = new StringArray(new String[] { "a", "AB", "a" }); // encode StringArrayEncoding stringArrayEncoding = new StringArrayEncoding(); ByteArray encodedData = plainArray.encode(stringArrayEncoding); // decode StringArray decodedArray = encodedData.decode(stringArrayEncoding); assertArrayEquals(plainArray.getData(), decodedArray.getData()); } @Test void testRoundtrip() { StringArray plainArray = new StringArray(IntStream.range(0, 536) .mapToObj(i -> "n") .toArray(String[]::new)); // encode StringArrayEncoding stringArrayEncoding = new StringArrayEncoding(); ByteArray encodedData = plainArray.encode(stringArrayEncoding); // decode StringArray decodedArray = encodedData.decode(stringArrayEncoding); assertArrayEquals(plainArray.getData(), decodedArray.getData()); } @Test void testNullAndEmpty() { StringArray plainArray = new StringArray(new String[] { "a", "AB", null, null, "", "a", "" }); // null and "" will be 'merged' into empty strings String[] expected = new String[] { "a", "AB", "", "", "", "a", "" }; // encode StringArrayEncoding stringArrayEncoding = new StringArrayEncoding(); ByteArray encodedData = plainArray.encode(stringArrayEncoding); // decode StringArray decodedArray = encodedData.decode(stringArrayEncoding); assertArrayEquals(expected, decodedArray.getData()); } @Test void testChaining() { StringArray plainArray = new StringArray(Pattern.compile(", ") .splitAsStream("L-peptide linking, L-peptide linking, L-peptide linking, L-peptide linking, " + "L-peptide linking, L-peptide linking, L-peptide linking, peptide linking, L-peptide linking, " + "non-polymer, L-peptide linking, L-peptide linking, L-peptide linking, L-peptide linking, " + "L-peptide linking, L-peptide linking, L-peptide linking, non-polymer, L-peptide linking, " + "L-peptide linking, L-peptide linking, L-peptide linking") .toArray(String[]::new)); // encode StringArrayEncoding stringArrayEncoding = new StringArrayEncoding(); ByteArray encodedData = plainArray.encode(stringArrayEncoding); // decode StringArray decodedArray = encodedData.decode(stringArrayEncoding); assertArrayEquals(plainArray.getData(), decodedArray.getData()); } }ciftools-java-ciftools-java-7.0.1/src/test/resources/000077500000000000000000000000001476632315300226115ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/test/resources/bcif/000077500000000000000000000000001476632315300235145ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/test/resources/bcif/0emp.bcif000066400000000000000000000000001476632315300251700ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/test/resources/bcif/0red.bcif000066400000000000000000000005251476632315300251750ustar00rootroot00000000000000encodermol*version0.3.0dataBlocksheader0REDcategoriesname_entrycolumnsnameiddataencodingkindStringArraydataEncodingkindByteArraytypestringData0REDoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskrowCountciftools-java-ciftools-java-7.0.1/src/test/resources/bcif/1a2c.bcif000066400000000000000000007720331476632315300251030ustar00rootroot00000000000000encodermol*/ciftools 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J.L.Murakami, M.Tulinsky, A.offsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsets datamasknamepdbx_ordinaldataencodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypedatamaskrowCountname_citationcolumnsnameiddataencodingkindStringArraydataEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataprimary123offsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknametitledataencodingkindStringArraydataEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringData4Structure of Thrombin Inhibited by Aeruginosin 298-A from a Blue-Green AlgaAeruginosin 298-A, a Thrombin and Trypsin Inhibitor from the Blue-Green Alga Microcystis Aeruginosa (Nies-298)Refined Structure of the Hirudin-Thrombin ComplexThe Structure of a Complex of Recombinant Hirudin and Human 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datamasknametypedataencodingkindStringArraydataEncodingkindRunLengthsrcTypesrcSizekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringData7non-polymerL-peptide linkingpeptide linkingpeptide-likeoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsets  data masknamemon_nstd_flagdataencodingkindStringArraydataEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsigned§srcSizekindByteArraytypestringDataynoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamenamedataencodingkindStringArraydataEncodingkindDeltaoriginsrcTypekindRunLengthsrcTypesrcSizekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDatae(2R)-2-HYDROXY-3-(4-HYDROXYPHENYL)PROPANOIC ACIDALANINEARGININEASPARAGINEASPARTIC ACIDCYSTEINEGLUTAMINEGLUTAMIC ACIDGLYCINEHISTIDINEWATERISOLEUCINELEUCINELYSINEMETHIONINESODIUM IONN-(4-AMINO-5-HYDROXY-PENTYL)-GUANIDINEPHENYLALANINE(2S,3aS,6R,7aS)-6-hydroxyoctahydro-1H-indole-2-carboxylic acidPROLINESERINETHREONINETRYPTOPHANTYROSINEO-SULFO-L-TYROSINEVALINEoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsets0     & > datamasknamepdbx_synonymsdataencodingkindStringArraydataEncodingkindRunLengthsrcTypesrcSizekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindRunLengthsrcTypesrcSizekindByteArraytypedatanameformuladataencodingkindStringArraydataEncodingkindDeltaoriginsrcTypekindRunLengthsrcTypesrcSizekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringData C9 H10 O4C3 H7 N O2C6 H15 N4 O2 1C4 H8 N2 O3C4 H7 N O4C3 H7 N O2 SC5 H10 N2 O3C5 H9 N O4C2 H5 N O2C6 H10 N3 O2 1H2 OC6 H13 N O2C6 H15 N2 O2 1C5 H11 N O2 SNa 1C6 H16 N4 OC9 H11 N O2C9 H15 N O3C5 H9 N 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srcType!kindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsigned§srcSizekindByteArraytypedata[Imasknamevalue_esddataencodingkindStringArraydataEncodingkindRunLengthsrcTypesrcSizekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatarowCountname_pdbx_audit_revision_historycolumnsnameordinaldataencodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypedatamasknamedata_content_typedataencodingkindStringArraydataEncodingkindRunLengthsrcTypesrcSizekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataStructure modeloffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamemajor_revisiondataencodingkindRunLengthsrcTypesrcSizekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypedatamasknameminor_revisiondataencodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypedatamasknamerevision_datedataencodingkindStringArraydataEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringData21998-07-012008-03-242011-07-132012-12-122013-06-05offsetEncodingkindDeltaoriginsrcTypekindRunLengthsrcTypesrcSizekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsets datamaskrowCountname_pdbx_audit_revision_detailscolumnsnameordinaldataencodingkindByteArraytypedatamasknamerevision_ordinaldataencodingkindByteArraytypedatamasknamedata_content_typedataencodingkindStringArraydataEncodingkindByteArraytypestringDataStructure modeloffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknameproviderdataencodingkindStringArraydataEncodingkindByteArraytypestringDatarepositoryoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsets datamasknametypedataencodingkindStringArraydataEncodingkindByteArraytypestringDataInitial releaseoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamedescriptiondataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatarowCountname_pdbx_audit_revision_groupcolumnsnameordinaldataencodingkindDeltaoriginsrcTypekindRunLengthsrcTypesrcSize kindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypedatamasknamerevision_ordinaldataencodingkindRunLengthsrcTypesrcSize kindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypedatamasknamedata_content_typedataencodingkindStringArraydataEncodingkindRunLengthsrcTypesrcSize kindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataStructure modeloffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdata masknamegroupdataencodingkindStringArraydataEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsigned§srcSize kindByteArraytypestringDatayVersion format complianceAtomic modelDatabase referencesDerived calculationsNon-polymer descriptionStructure summaryOtheroffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsets data maskrowCount name_softwarecolumnsnamenamedataencodingkindStringArraydataEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsigned§srcSizekindByteArraytypestringDataRIGAKUX-PLORPROLSQoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknameclassificationdataencodingkindStringArraydataEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataHdata collectiondata reductionmodel buildingrefinementdata scalingphasingoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsets datamasknameversiondataencodingkindStringArraydataEncodingkindRunLengthsrcTypesrcSizekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamecitation_iddataencodingkindStringArraydataEncodingkindRunLengthsrcTypesrcSizekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepdbx_ordinaldataencodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypedatamaskrowCountname_pdbx_entry_detailscolumnsnameentry_iddataencodingkindStringArraydataEncodingkindByteArraytypestringData1A2CoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamecompound_detailsdataencodingkindStringArraydataEncodingkindByteArraytypestringDataBTHROMBIN IS CLEAVED BETWEEN RESIDUES 15 AND 16. CHAIN IDENTIFIER *L* IS USED FOR RESIDUES 1H - 15 AND CHAIN IDENTIFIER *H* IS USED FOR RESIDUES 16 - 247. RESIDUES 355 - 364 REPRESENT THE HIRUGEN AND HAVE BEEN ASSIGNED CHAIN IDENTIFIER *I*. THE HIRUGEN RESIDUE NUMBERING CORRESPONDS TO THE C-TERMINAL RESIDUES OF 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kindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdata!maskencodingkindRunLengthsrcTypesrcSize kindByteArraytypedata rowCount name_pdbx_struct_assemblycolumnsnameiddataencodingkindByteArraytypedatamasknamedetailsdataencodingkindStringArraydataEncodingkindByteArraytypestringDataauthor_defined_assemblyoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamemethod_detailsdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanameoligomeric_detailsdataencodingkindStringArraydataEncodingkindByteArraytypestringDatahexamericoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsets 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srcType!kindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypedatamasknamematrix[3][2]dataencodingkindFixedPointfactor srcType!kindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypedatamasknamematrix[3][3]dataencodingkindFixedPointfactor srcType!kindDeltaorigin srcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypedatamasknamevector[3]dataencodingkindFixedPointfactor srcType!kindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypedatamaskrowCountname_pdbx_audit_revision_historycolumnsnameordinaldataencodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypedatamasknamedata_content_typedataencodingkindStringArraydataEncodingkindRunLengthsrcTypesrcSizekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataStructure modeloffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamemajor_revisiondataencodingkindRunLengthsrcTypesrcSizekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypedatamasknameminor_revisiondataencodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypedatamasknamerevision_datedataencodingkindStringArraydataEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringData(2002-03-012008-04-262011-07-132017-10-04offsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsets datamaskrowCountname_pdbx_audit_revision_detailscolumnsnameordinaldataencodingkindByteArraytypedatamasknamerevision_ordinaldataencodingkindByteArraytypedatamasknamedata_content_typedataencodingkindStringArraydataEncodingkindByteArraytypestringDataStructure 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releaseoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamedescriptiondataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatarowCountname_pdbx_audit_revision_groupcolumnsnameordinaldataencodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypedatamasknamerevision_ordinaldataencodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypedatamasknamedata_content_typedataencodingkindStringArraydataEncodingkindRunLengthsrcTypesrcSizekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataStructure modeloffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamegroupdataencodingkindStringArraydataEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringData/Version format complianceRefinement descriptionoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskrowCountname_pdbx_audit_revision_categorycolumnsnameordinaldataencodingkindByteArraytypedatamasknamerevision_ordinaldataencodingkindByteArraytypedatamasknamedata_content_typedataencodingkindStringArraydataEncodingkindByteArraytypestringDataStructure modeloffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamecategorydataencodingkindStringArraydataEncodingkindByteArraytypestringDatasoftwareoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskrowCountname_softwarecolumnsnamenamedataencodingkindStringArraydataEncodingkindByteArraytypestringDataX-PLORoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknameclassificationdataencodingkindStringArraydataEncodingkindByteArraytypestringDatarefinementoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsets 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srcType!kindDeltaoriginQsrcTypekindIntegerPackingbyteCountisUnsigned§srcSizekindByteArraytypedata04W<*ͤmasknameangle_deviationdataencodingkindFixedPointfactordsrcType!kindDeltaoriginЧsrcTypekindIntegerPackingbyteCountisUnsigned§srcSizekindByteArraytypedata&_GA(6Dmasknameangle_standard_deviationdataencodingkindFixedPointfactor srcType!kindDeltaorigin srcTypekindIntegerPackingbyteCountisUnsigned§srcSizekindByteArraytypedata masknamelinker_flagdataencodingkindStringArraydataEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsigned§srcSizekindByteArraytypestringDataYNoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskrowCountname_pdbx_validate_torsioncolumnsnameiddataencodingkindDeltaoriginsrcTypekindRunLengthsrcTypesrcSize!kindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypedata 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SAPIENSoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsets 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datamasknameentity_iddataencodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypedatamasknamepdbx_seq_one_letter_codedataencodingkindStringArraydataEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepdbx_align_begindataencodingkindStringArraydataEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepdbx_db_accessiondataencodingkindStringArraydataEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataP01308offsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamepdbx_db_isoformdataencodingkindStringArraydataEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatarowCountname_struct_ref_seqcolumnsnamealign_iddataencodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypedatamasknameref_iddataencodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypedatamasknamepdbx_PDB_id_codedataencodingkindStringArraydataEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringData4CXLoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamepdbx_strand_iddataencodingkindStringArraydataEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataABoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknameseq_align_begdataencodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypedatamasknamepdbx_seq_align_beg_ins_codedataencodingkindStringArraydataEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanameseq_align_enddataencodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypedata 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maskrowCountname_struct_ref_seq_difcolumnsnamealign_iddataencodingkindByteArraytypedatamasknamepdbx_pdb_id_codedataencodingkindStringArraydataEncodingkindByteArraytypestringData4CXLoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamemon_iddataencodingkindStringArraydataEncodingkindByteArraytypestringDataDPRoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamepdbx_pdb_strand_iddataencodingkindStringArraydataEncodingkindByteArraytypestringDataBoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknameseq_numdataencodingkindByteArraytypedatamasknamepdbx_pdb_ins_codedataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepdbx_seq_db_namedataencodingkindStringArraydataEncodingkindByteArraytypestringDataUNPoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamepdbx_seq_db_accession_codedataencodingkindStringArraydataEncodingkindByteArraytypestringDataP01308offsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamedb_mon_iddataencodingkindStringArraydataEncodingkindByteArraytypestringDataGLYoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamepdbx_seq_db_seq_numdataencodingkindByteArraytypedata masknamedetailsdataencodingkindStringArraydataEncodingkindByteArraytypestringDataengineered mutationoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamepdbx_auth_seq_numdataencodingkindByteArraytypedatamasknamepdbx_ordinaldataencodingkindByteArraytypedatamaskrowCountname_chem_compcolumnsnameiddataencodingkindStringArraydataEncodingkindDeltaoriginsrcTypekindRunLengthsrcTypesrcSizekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringData;ALAARGASNCLCYSDPRGLNGLUGLYHISHOHILELEULYSPHEPROSERTHRTYRVALoffsetEncodingkindDeltaoriginsrcTypekindRunLengthsrcTypesrcSizekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknametypedataencodingkindStringArraydataEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsigned§srcSizekindByteArraytypestringDataJFu<6vmaskrowCountname_exptlcolumnsnameentry_iddataencodingkindStringArraydataEncodingkindByteArraytypestringData4CXLoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamemethoddataencodingkindStringArraydataEncodingkindByteArraytypestringDataX-RAY DIFFRACTIONoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamecrystals_numberdataencodingkindByteArraytypedatamaskrowCountname_exptl_crystalcolumnsnameiddataencodingkindByteArraytypedatamasknamedensity_measdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamedensity_MatthewsdataencodingkindFixedPointfactor srcType!kindDeltaorigin%srcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypedatamasknamedensity_percent_soldataencodingkindByteArraytypedataCmasknamedescriptiondataencodingkindStringArraydataEncodingkindByteArraytypestringDataNONEoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskrowCountname_exptl_crystal_growcolumnsnamecrystal_iddataencodingkindByteArraytypedatamasknamemethoddataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanametempdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanametemp_detailsdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepHdataencodingkindFixedPointfactor srcType!kindDeltaoriginPsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypedatamasknamepdbx_pH_rangedataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepdbx_detailsdataencodingkindStringArraydataEncodingkindByteArraytypestringDataa0.1 M TRIS/HCL PH 8.0, 0.2 SODIUM CITRATE, 40% V/V MPD, PROTEIN CONCENTRATION 5MG/ML IN 20 MM HCLoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsadatamaskrowCountname_diffrncolumnsnameiddataencodingkindByteArraytypedatamasknameambient_tempdataencodingkindByteArraytypedatadmasknameambient_temp_detailsdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamecrystal_iddataencodingkindByteArraytypedatamaskrowCountname_diffrn_detectorcolumnsnamediffrn_iddataencodingkindByteArraytypedatamasknamedetectordataencodingkindStringArraydataEncodingkindByteArraytypestringDataPIXELoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknametypedataencodingkindStringArraydataEncodingkindByteArraytypestringDataDECTRIS PILATUS 2MoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamepdbx_collection_datedataencodingkindStringArraydataEncodingkindByteArraytypestringData2012-12-16offsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsets datamasknamedetailsdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatarowCountname_diffrn_radiationcolumnsnamediffrn_iddataencodingkindByteArraytypedatamasknamewavelength_iddataencodingkindByteArraytypedatamasknamepdbx_monochromatic_or_laue_m_ldataencodingkindStringArraydataEncodingkindByteArraytypestringDataMoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamemonochromatordataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepdbx_diffrn_protocoldataencodingkindStringArraydataEncodingkindByteArraytypestringDataSINGLE 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datamasknametypedataencodingkindStringArraydataEncodingkindByteArraytypestringDataDIAMOND BEAMLINE I04offsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamepdbx_synchrotron_sitedataencodingkindStringArraydataEncodingkindByteArraytypestringDataDiamondoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamepdbx_synchrotron_beamlinedataencodingkindStringArraydataEncodingkindByteArraytypestringDataI04offsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamepdbx_wavelengthdataencodingkindFixedPointfactordsrcType!kindDeltaorigin\srcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypedatamasknamepdbx_wavelength_listdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatarowCountname_reflnscolumnsnamepdbx_diffrn_iddataencodingkindByteArraytypedatamasknamepdbx_ordinaldataencodingkindByteArraytypedatamasknameentry_iddataencodingkindStringArraydataEncodingkindByteArraytypestringData4CXLoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknameobserved_criterion_sigma_IdataencodingkindFixedPointfactor srcType!kindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypedatamasknameobserved_criterion_sigma_FdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamed_resolution_lowdataencodingkindFixedPointfactordsrcType!kindDeltaorigin]srcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypedatamasknamed_resolution_highdataencodingkindFixedPointfactor srcType!kindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypedatamasknamenumber_obsdataencodingkindByteArraytypedata)3masknamenumber_alldataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepercent_possible_obsdataencodingkindFixedPointfactor 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srcType!kindDeltaorigin)srcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypedatamasknamepdbx_redundancydataencodingkindByteArraytypedatamaskrowCountname_reflns_shellcolumnsnamepdbx_diffrn_iddataencodingkindByteArraytypedatamasknamepdbx_ordinaldataencodingkindByteArraytypedatamasknamed_res_highdataencodingkindFixedPointfactor srcType!kindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypedatamasknamed_res_lowdataencodingkindFixedPointfactordsrcType!kindDeltaorigin̚srcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypedatamasknamepercent_possible_alldataencodingkindFixedPointfactor srcType!kindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypedatamasknameRmerge_I_obsdataencodingkindFixedPointfactordsrcType!kindDeltaoriginBsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypedatamasknamepdbx_Rsym_valuedataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamemeanI_over_sigI_obsdataencodingkindFixedPointfactor srcType!kindDeltaorigin2srcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypedatamasknamepdbx_redundancydataencodingkindByteArraytypedatamaskrowCountname_refinecolumns:namepdbx_refine_iddataencodingkindStringArraydataEncodingkindByteArraytypestringDataX-RAY DIFFRACTIONoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknameentry_iddataencodingkindStringArraydataEncodingkindByteArraytypestringData4CXLoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamepdbx_diffrn_iddataencodingkindByteArraytypedatamasknamepdbx_TLS_residual_ADP_flagdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamels_number_reflns_obsdataencodingkindByteArraytypedata0masknamels_number_reflns_alldataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepdbx_ls_sigma_IdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepdbx_ls_sigma_FdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepdbx_data_cutoff_high_absFdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepdbx_data_cutoff_low_absFdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepdbx_data_cutoff_high_rms_absFdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamels_d_res_lowdataencodingkindFixedPointfactordsrcType!kindDeltaorigin]srcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypedatamasknamels_d_res_highdataencodingkindFixedPointfactor 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srcType!kindDeltaorigin1srcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypedatamasknamels_number_reflns_R_freedataencodingkindByteArraytypedatamasknamels_number_parametersdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamels_number_restraintsdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanameoccupancy_mindataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanameoccupancy_maxdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamecorrelation_coeff_Fo_to_FcdataencodingkindFixedPointfactorsrcType!kindDeltaoriginϧsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypedatamasknamecorrelation_coeff_Fo_to_Fc_freedataencodingkindFixedPointfactorsrcType!kindDeltaoriginƧsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypedatamasknameB_iso_meandataencodingkindFixedPointfactorsrcType!kindDeltaoriginfsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypedatamasknameaniso_B[1][1]dataencodingkindFixedPointfactor srcType!kindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypedatamasknameaniso_B[2][2]dataencodingkindFixedPointfactor srcType!kindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypedatamasknameaniso_B[3][3]dataencodingkindFixedPointfactor srcType!kindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypedatamasknameaniso_B[1][2]dataencodingkindFixedPointfactor srcType!kindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypedatamasknameaniso_B[1][3]dataencodingkindFixedPointfactor srcType!kindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypedatamasknameaniso_B[2][3]dataencodingkindFixedPointfactor srcType!kindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypedatamasknamesolvent_model_detailsdataencodingkindStringArraydataEncodingkindByteArraytypestringDataMASKoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamesolvent_model_param_ksoldataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamesolvent_model_param_bsoldataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepdbx_solvent_vdw_probe_radiidataencodingkindFixedPointfactor srcType!kindDeltaorigin srcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypedatamasknamepdbx_solvent_ion_probe_radiidataencodingkindFixedPointfactor srcType!kindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypedatamasknamepdbx_solvent_shrinkage_radiidataencodingkindFixedPointfactor srcType!kindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypedatamasknamepdbx_ls_cross_valid_methoddataencodingkindStringArraydataEncodingkindByteArraytypestringDataTHROUGHOUToffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsets datamasknamedetailsdataencodingkindStringArraydataEncodingkindByteArraytypestringDatayHYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. U VALUES REFINED INDIVIDUALLY. B30 THR IS NOT VISIBLE AND NOT MODELLEDoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsydatamasknamepdbx_starting_modeldataencodingkindStringArraydataEncodingkindByteArraytypestringDataPDB ENTRY 1MSOoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamepdbx_method_to_determine_structdataencodingkindStringArraydataEncodingkindByteArraytypestringDataMOLECULAR REPLACEMENToffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamepdbx_isotropic_thermal_modeldataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedataname"pdbx_stereochemistry_target_valuesdataencodingkindStringArraydataEncodingkindByteArraytypestringDataMAXIMUM LIKELIHOODoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskname$pdbx_stereochem_target_val_spec_casedataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepdbx_R_Free_selection_detailsdataencodingkindStringArraydataEncodingkindByteArraytypestringDataRANDOMoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamepdbx_overall_ESU_RdataencodingkindFixedPointfactorsrcType!kindDeltaorigin6srcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypedatamasknamepdbx_overall_ESU_R_FreedataencodingkindFixedPointfactorsrcType!kindDeltaorigin;srcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypedatamasknameoverall_SU_MLdataencodingkindFixedPointfactorsrcType!kindDeltaorigin*srcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypedatamasknamepdbx_overall_phase_errordataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanameoverall_SU_BdataencodingkindFixedPointfactorsrcType!kindDeltaoriginlsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypedatamasknameoverall_SU_R_Cruickshank_DPIdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedataname&pdbx_overall_SU_R_free_Cruickshank_DPIdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepdbx_overall_SU_R_Blow_DPIdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepdbx_overall_SU_R_free_Blow_DPIdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatarowCountname_refine_histcolumnsnamepdbx_refine_iddataencodingkindStringArraydataEncodingkindByteArraytypestringDataX-RAY DIFFRACTIONoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamecycle_iddataencodingkindStringArraydataEncodingkindByteArraytypestringDataLASToffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamepdbx_number_atoms_proteindataencodingkindByteArraytypedatamasknamepdbx_number_atoms_nucleic_aciddataencodingkindByteArraytypedatamasknamepdbx_number_atoms_liganddataencodingkindByteArraytypedatamasknamenumber_atoms_solventdataencodingkindByteArraytypedata9masknamenumber_atoms_totaldataencodingkindByteArraytypedatamasknamed_res_highdataencodingkindFixedPointfactor srcType!kindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypedatamasknamed_res_lowdataencodingkindFixedPointfactordsrcType!kindDeltaorigin]srcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypedatamaskrowCountname_refine_ls_restrcolumnsnametypedataencodingkindStringArraydataEncodingkindDeltaoriginsrcTypekindRunLengthsrcTypesrcSize&kindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDatar_bond_refined_dr_bond_other_dr_angle_refined_degr_angle_other_degr_dihedral_angle_1_degr_dihedral_angle_2_degr_dihedral_angle_3_degr_dihedral_angle_4_degr_chiral_restrr_gen_planes_refinedr_gen_planes_otherr_nbd_refinedr_nbd_otherr_nbtor_refinedr_nbtor_otherr_xyhbond_nbd_refinedr_xyhbond_nbd_otherr_metal_ion_refinedr_metal_ion_otherr_symmetry_vdw_refinedr_symmetry_vdw_otherr_symmetry_hbond_refinedr_symmetry_hbond_otherr_symmetry_metal_ion_refinedr_symmetry_metal_ion_otherr_mcbond_itr_mcbond_otherr_mcangle_itr_mcangle_otherr_scbond_itr_scbond_otherr_scangle_itr_scangle_otherr_long_range_B_refinedr_long_range_B_otherr_rigid_bond_restrr_sphericity_freer_sphericity_bondedoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSize'kindByteArraytypeoffsets'      data%masknamedev_idealdataencodingkindFixedPointfactorsrcType!kindRunLengthsrcTypesrcSize&kindIntegerPackingbyteCountisUnsignedçsrcSize$kindByteArraytypedataH! Χ{7.   \cmaskencodingkindByteArraytypedata&namedev_ideal_targetdataencodingkindFixedPointfactorsrcType!kindRunLengthsrcTypesrcSize&kindIntegerPackingbyteCountisUnsignedçsrcSize kindByteArraytypedata@ _:,  maskencodingkindByteArraytypedata&nameweightdataencodingkindStringArraydataEncodingkindRunLengthsrcTypesrcSize&kindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdata&maskencodingkindRunLengthsrcTypesrcSize&kindByteArraytypedata&namenumberdataencodingkindRunLengthsrcTypesrcSize&kindIntegerPackingbyteCountisUnsignedçsrcSize$kindByteArraytypedata-]9HCmmaskencodingkindByteArraytypedata&namepdbx_refine_iddataencodingkindStringArraydataEncodingkindRunLengthsrcTypesrcSize&kindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataX-RAY 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DIFFRACTIONoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamepdbx_total_number_of_bins_useddataencodingkindByteArraytypedatamasknamed_res_highdataencodingkindFixedPointfactorsrcType!kindDeltaoriginާsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypedatamasknamed_res_lowdataencodingkindFixedPointfactorsrcType!kindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypedatamasknamenumber_reflns_R_workdataencodingkindByteArraytypedata}masknameR_factor_R_workdataencodingkindFixedPointfactorsrcType!kindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypedatamasknamepercent_reflns_obsdataencodingkindFixedPointfactor 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datamasknamepdbx_model_detailsdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepdbx_CASP_flagdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepdbx_model_type_detailsdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatarowCountname_struct_keywordscolumnsnameentry_iddataencodingkindStringArraydataEncodingkindByteArraytypestringData4CXLoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamepdbx_keywordsdataencodingkindStringArraydataEncodingkindByteArraytypestringDataHORMONEoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknametextdataencodingkindStringArraydataEncodingkindByteArraytypestringDataHORMONE, 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masknamepdbx_beg_PDB_ins_codedataencodingkindStringArraydataEncodingkindRunLengthsrcTypesrcSizekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanameend_label_comp_iddataencodingkindStringArraydataEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataCYSASNGLYoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknameend_label_asym_iddataencodingkindStringArraydataEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataABoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknameend_label_seq_iddataencodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypedata masknamepdbx_end_PDB_ins_codedataencodingkindStringArraydataEncodingkindRunLengthsrcTypesrcSizekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamebeg_auth_comp_iddataencodingkindStringArraydataEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataGLYSERDPRGLUoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamebeg_auth_asym_iddataencodingkindStringArraydataEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataABoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamebeg_auth_seq_iddataencodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsigned§srcSizekindByteArraytypedata masknameend_auth_comp_iddataencodingkindStringArraydataEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataCYSASNGLYoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknameend_auth_asym_iddataencodingkindStringArraydataEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataABoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknameend_auth_seq_iddataencodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypedata masknamepdbx_PDB_helix_classdataencodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypedatamasknamedetailsdataencodingkindStringArraydataEncodingkindRunLengthsrcTypesrcSizekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepdbx_PDB_helix_lengthdataencodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsigned§srcSizekindByteArraytypedatamaskrowCountname_struct_conf_typecolumnsnameiddataencodingkindStringArraydataEncodingkindByteArraytypestringDataHELX_PoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamecriteriadataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamereferencedataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatarowCountname_struct_conncolumns"nameiddataencodingkindStringArraydataEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringData#disulf1disulf2disulf3covale1covale2offsetEncodingkindDeltaoriginsrcTypekindRunLengthsrcTypesrcSizekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknameconn_type_iddataencodingkindStringArraydataEncodingkindRunLengthsrcTypesrcSizekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDatadisulfcovaleoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamepdbx_leaving_atom_flagdataencodingkindStringArraydataEncodingkindRunLengthsrcTypesrcSizekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepdbx_PDB_iddataencodingkindStringArraydataEncodingkindRunLengthsrcTypesrcSizekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanameptnr1_label_asym_iddataencodingkindStringArraydataEncodingkindRunLengthsrcTypesrcSizekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataABoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknameptnr1_label_comp_iddataencodingkindStringArraydataEncodingkindRunLengthsrcTypesrcSizekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataCYSDPRoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknameptnr1_label_seq_iddataencodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsigned§srcSizekindByteArraytypedata 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datamasknameformula_weightdataencodingkindFixedPointfactorsrcType!kindDeltaorigin:srcTypekindByteArraytypedata[$!maskrowCountname_exptlcolumnsnameabsorpt_coefficient_mudataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanameabsorpt_correction_T_maxdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanameabsorpt_correction_T_mindataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanameabsorpt_correction_typedataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanameabsorpt_process_detailsdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanameentry_iddataencodingkindStringArraydataEncodingkindByteArraytypestringData5ZMZoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamecrystals_numberdataencodingkindByteArraytypedatamasknamedetailsdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamemethoddataencodingkindStringArraydataEncodingkindByteArraytypestringDataX-RAY 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srcType!kindDeltaorigin̪srcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypedatamasknamedescriptiondataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanameF_000dataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanameiddataencodingkindByteArraytypedatamasknamepreparationdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamesize_maxdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamesize_middataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamesize_mindataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamesize_raddataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamecolour_lustredataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamecolour_modifierdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamecolour_primarydataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamedensity_measdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamedensity_meas_esddataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamedensity_meas_gtdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamedensity_meas_ltdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamedensity_meas_tempdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamedensity_meas_temp_esddataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamedensity_meas_temp_gtdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamedensity_meas_temp_ltdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepdbx_crystal_image_urldataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepdbx_crystal_image_formatdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepdbx_mosaicitydataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepdbx_mosaicity_esddataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkind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DIFFUSION, HANGING DROPoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamemethod_refdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepHdataencodingkindFixedPointfactor srcType!kindDeltaoriginFsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypedatamasknamepressuredataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepressure_esddataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanameseedingdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanameseeding_refdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanametempdataencodingkindByteArraytypedata%masknametemp_detailsdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanametemp_esddataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanametimedataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepdbx_detailsdataencodingkindStringArraydataEncodingkindByteArraytypestringDataE0.2M magnesium chloride, 0.1M Sodium HEPES, pH 7.0, 25% (v/v) PEG 200offsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsEdatamasknamepdbx_pH_rangedataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatarowCountname_diffrncolumnsnameambient_environmentdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanameambient_tempdataencodingkindByteArraytypedatadmasknameambient_temp_detailsdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanameambient_temp_esddataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamecrystal_iddataencodingkindByteArraytypedatamasknamecrystal_supportdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamecrystal_treatmentdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamedetailsdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanameiddataencodingkindByteArraytypedatamasknameambient_pressuredataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanameambient_pressure_esddataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanameambient_pressure_gtdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanameambient_pressure_ltdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanameambient_temp_gtdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanameambient_temp_ltdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatarowCountname_diffrn_detectorcolumnsnamedetailsdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamedetectordataencodingkindStringArraydataEncodingkindByteArraytypestringDataPIXELoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamediffrn_iddataencodingkindByteArraytypedatamasknametypedataencodingkindStringArraydataEncodingkindByteArraytypestringDataDECTRIS PILATUS3 S 6MoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamearea_resol_meandataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamedtimedataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepdbx_frames_totaldataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepdbx_collection_time_totaldataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepdbx_collection_datedataencodingkindStringArraydataEncodingkindByteArraytypestringData2013-12-27offsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsets 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'Wilson, C.' 2 . 'Gunasekera, A.' 3 . 'Ebright, Y.W.' 4 . 'Ebright, R.H.' 5 . 'Berman, H.M.' 6 . # _citation.book_publisher ? _citation.country UK _citation.id primary _citation.journal_abbrev J.Mol.Biol. _citation.journal_id_ASTM JMOBAK _citation.journal_id_CSD 70 _citation.journal_id_ISSN 0022-2836 _citation.journal_volume 260 _citation.page_first 395 _citation.page_last 408 _citation.title 'Structure of the CAP-DNA complex at 2.5 angstroms resolution: a complete picture of the protein-DNA interface.' _citation.year 1996 _citation.pdbx_database_id_DOI 10.1006/jmbi.1996.0409 _citation.pdbx_database_id_PubMed 8757802 # loop_ _citation_author.citation_id _citation_author.name _citation_author.ordinal primary 'Parkinson, G.' 1 primary 'Wilson, C.' 2 primary 'Gunasekera, A.' 3 primary 'Ebright, Y.W.' 4 primary 'Ebright, R.E.' 5 primary 'Berman, H.M.' 6 # _cell.angle_alpha 90 _cell.angle_beta 90 _cell.angle_gamma 90 _cell.entry_id 1J59 _cell.length_a 136.99 _cell.length_b 152.8 _cell.length_c 76.06 _cell.Z_PDB 16 _cell.pdbx_unique_axis ? # _symmetry.entry_id 1J59 _symmetry.cell_setting ? _symmetry.Int_Tables_number 20 _symmetry.space_group_name_Hall . _symmetry.space_group_name_H-M 'C 2 2 21' # loop_ _entity.details _entity.formula_weight _entity.id _entity.src_method _entity.type _entity.pdbx_description _entity.pdbx_number_of_molecules _entity.pdbx_mutation _entity.pdbx_fragment _entity.pdbx_ec ? 4353.854 1 syn polymer "5'-D(*GP*CP*GP*AP*AP*AP*AP*GP*TP*GP*TP*GP*AP*C)-3'" 2 ? ? ? ? 5152.358 2 syn polymer "5'-D(*AP*TP*AP*TP*GP*TP*CP*AP*CP*AP*CP*TP*TP*TP*TP*CP*G )-3'" 2 ? ? ? ? 23541.242 3 man polymer 'CATABOLITE GENE ACTIVATOR PROTEIN (CAP)' 2 ? ? ? ? 329.206 4 syn non-polymer "ADENOSINE-3',5'-CYCLIC-MONOPHOSPHATE" 2 ? ? ? ? 18.015 5 nat water water 286 ? ? ? # loop_ _entity_poly.entity_id _entity_poly.nstd_linkage _entity_poly.nstd_monomer _entity_poly.type _entity_poly.pdbx_strand_id _entity_poly.pdbx_seq_one_letter_code _entity_poly.pdbx_seq_one_letter_code_can _entity_poly.pdbx_target_identifier 1 no no polydeoxyribonucleotide C,E (DG)(DC)(DG)(DA)(DA)(DA)(DA)(DG)(DT)(DG)(DT)(DG)(DA)(DC) GCGAAAAGTGTGAC ? 2 no no polydeoxyribonucleotide D,F (DA)(DT)(DA)(DT)(DG)(DT)(DC)(DA)(DC)(DA)(DC)(DT)(DT)(DT)(DT)(DC)(DG) ATATGTCACACTTTTCG ? 3 no no polypeptide(L) A,B ;VLGKPQTDPTLEWFLSHCHIHKYPSKSTLIHQGEKAETLYYIVKGSVAVLIKDEEGKEMILSYLNQGDFIGELGLFEEGQ ERSAWVRAKTACEVAEISYKKFRQLIQVNPDILMRLSAQMARRLQVTSEKVGNLAFLDVTGRIAQTLLNLAKQPDAMTHP DGMQIKITRQEIGQIVGCSRETVGRILKMLEDQNLISAHGKTIVVYGTR ; ;VLGKPQTDPTLEWFLSHCHIHKYPSKSTLIHQGEKAETLYYIVKGSVAVLIKDEEGKEMILSYLNQGDFIGELGLFEEGQ ERSAWVRAKTACEVAEISYKKFRQLIQVNPDILMRLSAQMARRLQVTSEKVGNLAFLDVTGRIAQTLLNLAKQPDAMTHP DGMQIKITRQEIGQIVGCSRETVGRILKMLEDQNLISAHGKTIVVYGTR ; ? # loop_ _entity_poly_seq.entity_id _entity_poly_seq.hetero _entity_poly_seq.mon_id _entity_poly_seq.num 1 n DG 1 1 n DC 2 1 n DG 3 1 n DA 4 1 n DA 5 1 n DA 6 1 n DA 7 1 n DG 8 1 n DT 9 1 n DG 10 1 n DT 11 1 n DG 12 1 n DA 13 1 n DC 14 2 n DA 1 2 n DT 2 2 n DA 3 2 n DT 4 2 n DG 5 2 n DT 6 2 n DC 7 2 n DA 8 2 n DC 9 2 n DA 10 2 n DC 11 2 n DT 12 2 n DT 13 2 n DT 14 2 n DT 15 2 n DC 16 2 n DG 17 3 n VAL 1 3 n LEU 2 3 n GLY 3 3 n LYS 4 3 n PRO 5 3 n GLN 6 3 n THR 7 3 n ASP 8 3 n PRO 9 3 n THR 10 3 n LEU 11 3 n GLU 12 3 n TRP 13 3 n PHE 14 3 n LEU 15 3 n SER 16 3 n HIS 17 3 n CYS 18 3 n HIS 19 3 n ILE 20 3 n HIS 21 3 n LYS 22 3 n TYR 23 3 n PRO 24 3 n SER 25 3 n LYS 26 3 n SER 27 3 n THR 28 3 n LEU 29 3 n ILE 30 3 n HIS 31 3 n GLN 32 3 n GLY 33 3 n GLU 34 3 n LYS 35 3 n ALA 36 3 n GLU 37 3 n THR 38 3 n LEU 39 3 n TYR 40 3 n TYR 41 3 n ILE 42 3 n VAL 43 3 n LYS 44 3 n GLY 45 3 n SER 46 3 n VAL 47 3 n ALA 48 3 n VAL 49 3 n LEU 50 3 n ILE 51 3 n LYS 52 3 n ASP 53 3 n GLU 54 3 n GLU 55 3 n GLY 56 3 n LYS 57 3 n GLU 58 3 n MET 59 3 n ILE 60 3 n LEU 61 3 n SER 62 3 n TYR 63 3 n LEU 64 3 n ASN 65 3 n GLN 66 3 n GLY 67 3 n ASP 68 3 n PHE 69 3 n ILE 70 3 n GLY 71 3 n GLU 72 3 n LEU 73 3 n GLY 74 3 n LEU 75 3 n PHE 76 3 n GLU 77 3 n GLU 78 3 n GLY 79 3 n GLN 80 3 n GLU 81 3 n ARG 82 3 n SER 83 3 n ALA 84 3 n TRP 85 3 n VAL 86 3 n ARG 87 3 n ALA 88 3 n LYS 89 3 n THR 90 3 n ALA 91 3 n CYS 92 3 n GLU 93 3 n VAL 94 3 n ALA 95 3 n GLU 96 3 n ILE 97 3 n SER 98 3 n TYR 99 3 n LYS 100 3 n LYS 101 3 n PHE 102 3 n ARG 103 3 n GLN 104 3 n LEU 105 3 n ILE 106 3 n GLN 107 3 n VAL 108 3 n ASN 109 3 n PRO 110 3 n ASP 111 3 n ILE 112 3 n LEU 113 3 n MET 114 3 n ARG 115 3 n LEU 116 3 n SER 117 3 n ALA 118 3 n GLN 119 3 n MET 120 3 n ALA 121 3 n ARG 122 3 n ARG 123 3 n LEU 124 3 n GLN 125 3 n VAL 126 3 n THR 127 3 n SER 128 3 n GLU 129 3 n LYS 130 3 n VAL 131 3 n GLY 132 3 n ASN 133 3 n LEU 134 3 n ALA 135 3 n PHE 136 3 n LEU 137 3 n ASP 138 3 n VAL 139 3 n THR 140 3 n GLY 141 3 n ARG 142 3 n ILE 143 3 n ALA 144 3 n GLN 145 3 n THR 146 3 n LEU 147 3 n LEU 148 3 n ASN 149 3 n LEU 150 3 n ALA 151 3 n LYS 152 3 n GLN 153 3 n PRO 154 3 n ASP 155 3 n ALA 156 3 n MET 157 3 n THR 158 3 n HIS 159 3 n PRO 160 3 n ASP 161 3 n GLY 162 3 n MET 163 3 n GLN 164 3 n ILE 165 3 n LYS 166 3 n ILE 167 3 n THR 168 3 n ARG 169 3 n GLN 170 3 n GLU 171 3 n ILE 172 3 n GLY 173 3 n GLN 174 3 n ILE 175 3 n VAL 176 3 n GLY 177 3 n CYS 178 3 n SER 179 3 n ARG 180 3 n GLU 181 3 n THR 182 3 n VAL 183 3 n GLY 184 3 n ARG 185 3 n ILE 186 3 n LEU 187 3 n LYS 188 3 n MET 189 3 n LEU 190 3 n GLU 191 3 n ASP 192 3 n GLN 193 3 n ASN 194 3 n LEU 195 3 n ILE 196 3 n SER 197 3 n ALA 198 3 n HIS 199 3 n GLY 200 3 n LYS 201 3 n THR 202 3 n ILE 203 3 n VAL 204 3 n VAL 205 3 n TYR 206 3 n GLY 207 3 n THR 208 3 n ARG 209 # _entity_src_gen.entity_id 3 _entity_src_gen.pdbx_gene_src_gene ? _entity_src_gen.pdbx_gene_src_scientific_name 'Escherichia coli' _entity_src_gen.plasmid_name ? _entity_src_gen.pdbx_src_id 1 _entity_src_gen.pdbx_beg_seq_num ? _entity_src_gen.pdbx_end_seq_num ? # loop_ _struct_ref.id _struct_ref.db_name _struct_ref.db_code _struct_ref.entity_id _struct_ref.pdbx_seq_one_letter_code _struct_ref.pdbx_align_begin _struct_ref.pdbx_db_accession _struct_ref.pdbx_db_isoform 1 UNP CRP_ECOLI 3 . . P0ACJ8 . 2 PDB 1J59 1 . . 1J59 . 3 PDB 1J59 2 . . 1J59 . # loop_ _struct_ref_seq.align_id _struct_ref_seq.ref_id _struct_ref_seq.pdbx_PDB_id_code _struct_ref_seq.pdbx_strand_id _struct_ref_seq.seq_align_beg _struct_ref_seq.pdbx_seq_align_beg_ins_code _struct_ref_seq.seq_align_end _struct_ref_seq.pdbx_seq_align_end_ins_code _struct_ref_seq.pdbx_db_accession _struct_ref_seq.db_align_beg _struct_ref_seq.pdbx_db_align_beg_ins_code _struct_ref_seq.db_align_end _struct_ref_seq.pdbx_db_align_end_ins_code _struct_ref_seq.pdbx_auth_seq_align_beg _struct_ref_seq.pdbx_auth_seq_align_end 1 1 1J59 A 1 . 209 . P0ACJ8 2 . 210 . 1 209 2 1 1J59 B 1 . 209 . P0ACJ8 2 . 210 . 1 209 3 2 1J59 C 1 . 14 . 1J59 -5 . 9 . -5 9 4 3 1J59 D 1 . 17 . 1J59 10 . 26 . 10 26 5 2 1J59 E 1 . 14 . 1J59 27 . 14 . 27 14 6 3 1J59 F 1 . 17 . 1J59 13 . -4 . 13 -4 # loop_ _chem_comp.formula _chem_comp.formula_weight _chem_comp.id _chem_comp.mon_nstd_flag _chem_comp.name _chem_comp.type _chem_comp.pdbx_synonyms 'C3 H7 N O2' 89.093 ALA y ALANINE 'l-peptide linking' ? 'C6 H15 N4 O2 1' 175.209 ARG y ARGININE 'l-peptide linking' ? 'C4 H8 N2 O3' 132.118 ASN y ASPARAGINE 'l-peptide linking' ? 'C4 H7 N O4' 133.103 ASP y 'ASPARTIC ACID' 'l-peptide linking' ? 'C10 H12 N5 O6 P' 329.206 CMP . "ADENOSINE-3',5'-CYCLIC-MONOPHOSPHATE" non-polymer 'CYCLIC AMP;CAMP' 'C3 H7 N O2 S' 121.158 CYS y CYSTEINE 'l-peptide linking' ? 'C10 H14 N5 O6 P' 331.222 DA y "2'-DEOXYADENOSINE-5'-MONOPHOSPHATE" 'dna linking' ? 'C9 H14 N3 O7 P' 307.197 DC y "2'-DEOXYCYTIDINE-5'-MONOPHOSPHATE" 'dna linking' ? 'C10 H14 N5 O7 P' 347.221 DG y "2'-DEOXYGUANOSINE-5'-MONOPHOSPHATE" 'dna linking' ? 'C10 H15 N2 O8 P' 322.208 DT y "THYMIDINE-5'-MONOPHOSPHATE" 'dna linking' ? 'C5 H10 N2 O3' 146.144 GLN y GLUTAMINE 'l-peptide linking' ? 'C5 H9 N O4' 147.129 GLU y 'GLUTAMIC ACID' 'l-peptide linking' ? 'C2 H5 N O2' 75.067 GLY y GLYCINE 'peptide linking' ? 'C6 H10 N3 O2 1' 156.162 HIS y HISTIDINE 'l-peptide linking' ? 'H2 O' 18.015 HOH . WATER non-polymer ? 'C6 H13 N O2' 131.173 ILE y ISOLEUCINE 'l-peptide linking' ? 'C6 H13 N O2' 131.173 LEU y LEUCINE 'l-peptide linking' ? 'C6 H15 N2 O2 1' 147.195 LYS y LYSINE 'l-peptide linking' ? 'C5 H11 N O2 S' 149.211 MET y METHIONINE 'l-peptide linking' ? 'C9 H11 N O2' 165.189 PHE y PHENYLALANINE 'l-peptide linking' ? 'C5 H9 N O2' 115.13 PRO y PROLINE 'l-peptide linking' ? 'C3 H7 N O3' 105.093 SER y SERINE 'l-peptide linking' ? 'C4 H9 N O3' 119.119 THR y THREONINE 'l-peptide linking' ? 'C11 H12 N2 O2' 204.225 TRP y TRYPTOPHAN 'l-peptide linking' ? 'C9 H11 N O3' 181.189 TYR y TYROSINE 'l-peptide linking' ? 'C5 H11 N O2' 117.146 VAL y VALINE 'l-peptide linking' ? # _exptl.entry_id 1J59 _exptl.method 'X-RAY DIFFRACTION' # _exptl_crystal.id 1 _exptl_crystal.density_meas . _exptl_crystal.density_Matthews 3.5 _exptl_crystal.density_percent_sol 58.71 _exptl_crystal.description . # _exptl_crystal_grow.crystal_id 1 _exptl_crystal_grow.method . _exptl_crystal_grow.temp . _exptl_crystal_grow.temp_details . _exptl_crystal_grow.pH 6.5 _exptl_crystal_grow.pdbx_details 'pH 6.50' _exptl_crystal_grow.pdbx_pH_range . # _diffrn.id 1 _diffrn.ambient_temp . _diffrn.ambient_temp_details . _diffrn.crystal_id 1 # _diffrn_detector.diffrn_id 1 _diffrn_detector.detector 'IMAGE PLATE' _diffrn_detector.type FUJI _diffrn_detector.pdbx_collection_date 1992-11-01 _diffrn_detector.details . # _diffrn_radiation.diffrn_id 1 _diffrn_radiation.wavelength_id 1 _diffrn_radiation.pdbx_monochromatic_or_laue_m_l M _diffrn_radiation.monochromator . _diffrn_radiation.pdbx_diffrn_protocol 'SINGLE WAVELENGTH' _diffrn_radiation.pdbx_scattering_type x-ray # _diffrn_radiation_wavelength.id 1 _diffrn_radiation_wavelength.wavelength 0.91 _diffrn_radiation_wavelength.wt 1 # _diffrn_source.diffrn_id 1 _diffrn_source.source SYNCHROTRON _diffrn_source.type 'CHESS BEAMLINE F1' _diffrn_source.pdbx_synchrotron_site CHESS _diffrn_source.pdbx_synchrotron_beamline F1 _diffrn_source.pdbx_wavelength 0.91 _diffrn_source.pdbx_wavelength_list . # _reflns.entry_id 1J59 _reflns.observed_criterion_sigma_I . _reflns.observed_criterion_sigma_F . _reflns.d_resolution_low 30 _reflns.d_resolution_high 2.5 _reflns.number_obs 23876 _reflns.number_all . _reflns.percent_possible_obs 85.4 _reflns.pdbx_Rmerge_I_obs 0.1147 _reflns.pdbx_Rsym_value . _reflns.pdbx_netI_over_sigmaI 2 _reflns.B_iso_Wilson_estimate . _reflns.pdbx_redundancy . _reflns.R_free_details . _reflns.limit_h_max . _reflns.limit_h_min . _reflns.limit_k_max . _reflns.limit_k_min . _reflns.limit_l_max . _reflns.limit_l_min . _reflns.observed_criterion_F_max . _reflns.observed_criterion_F_min . _reflns.pdbx_diffrn_id 1 _reflns.pdbx_ordinal 1 # _refine.entry_id 1J59 _refine.ls_number_reflns_obs 23644 _refine.ls_number_reflns_all . _refine.pdbx_ls_sigma_I . _refine.pdbx_ls_sigma_F 2 _refine.pdbx_data_cutoff_high_absF . _refine.pdbx_data_cutoff_low_absF . _refine.pdbx_data_cutoff_high_rms_absF . _refine.ls_d_res_low 10 _refine.ls_d_res_high 2.5 _refine.ls_percent_reflns_obs 86 _refine.ls_R_factor_obs 0.199 _refine.ls_R_factor_all . _refine.ls_R_factor_R_work 0.199 _refine.ls_R_factor_R_free 0.279 _refine.ls_R_factor_R_free_error . _refine.ls_R_factor_R_free_error_details . _refine.ls_percent_reflns_R_free . _refine.ls_number_reflns_R_free . _refine.ls_number_parameters . _refine.ls_number_restraints . _refine.occupancy_min . _refine.occupancy_max . _refine.correlation_coeff_Fo_to_Fc . _refine.correlation_coeff_Fo_to_Fc_free . _refine.B_iso_mean 30.900000000000002 _refine.aniso_B[1][1] . _refine.aniso_B[2][2] . _refine.aniso_B[3][3] . _refine.aniso_B[1][2] . _refine.aniso_B[1][3] . _refine.aniso_B[2][3] . _refine.solvent_model_details . _refine.solvent_model_param_ksol . _refine.solvent_model_param_bsol . _refine.pdbx_solvent_vdw_probe_radii . _refine.pdbx_solvent_ion_probe_radii . _refine.pdbx_solvent_shrinkage_radii . _refine.pdbx_ls_cross_valid_method . _refine.details . _refine.pdbx_starting_model . _refine.pdbx_method_to_determine_struct . _refine.pdbx_isotropic_thermal_model . _refine.pdbx_stereochemistry_target_values . _refine.pdbx_stereochem_target_val_spec_case . _refine.pdbx_R_Free_selection_details . _refine.pdbx_overall_ESU_R . _refine.pdbx_overall_ESU_R_Free . _refine.overall_SU_ML . _refine.overall_SU_B . _refine.ls_redundancy_reflns_obs . _refine.overall_SU_R_Cruickshank_DPI . _refine.overall_SU_R_free . _refine.B_iso_min . _refine.B_iso_max . _refine.pdbx_refine_id 'X-RAY DIFFRACTION' _refine.pdbx_diffrn_id 1 _refine.pdbx_TLS_residual_ADP_flag . _refine.pdbx_overall_phase_error . _refine.pdbx_overall_SU_R_free_Cruickshank_DPI . _refine.pdbx_overall_SU_R_Blow_DPI . _refine.pdbx_overall_SU_R_free_Blow_DPI . # _refine_hist.pdbx_refine_id 'X-RAY DIFFRACTION' _refine_hist.cycle_id LAST _refine_hist.pdbx_number_atoms_protein 3128 _refine_hist.pdbx_number_atoms_nucleic_acid 1262 _refine_hist.pdbx_number_atoms_ligand 42 _refine_hist.number_atoms_solvent 286 _refine_hist.number_atoms_total 4718 _refine_hist.d_res_high 2.5 _refine_hist.d_res_low 10 # loop_ _refine_ls_restr.type _refine_ls_restr.dev_ideal _refine_ls_restr.dev_ideal_target _refine_ls_restr.weight _refine_ls_restr.number _refine_ls_restr.pdbx_refine_id _refine_ls_restr.pdbx_restraint_function x_bond_d 0.017 . . . 'X-RAY DIFFRACTION' . x_bond_d_na . . . . 'X-RAY DIFFRACTION' . x_bond_d_prot . . . . 'X-RAY DIFFRACTION' . x_angle_d . . . . 'X-RAY DIFFRACTION' . x_angle_d_na . . . . 'X-RAY DIFFRACTION' . x_angle_d_prot . . . . 'X-RAY DIFFRACTION' . x_angle_deg 2.27 . . . 'X-RAY DIFFRACTION' . x_angle_deg_na . . . . 'X-RAY DIFFRACTION' . x_angle_deg_prot . . . . 'X-RAY DIFFRACTION' . x_dihedral_angle_d 22.900000000000002 . . . 'X-RAY DIFFRACTION' . x_dihedral_angle_d_na . . . . 'X-RAY DIFFRACTION' . x_dihedral_angle_d_prot . . . . 'X-RAY DIFFRACTION' . x_improper_angle_d 1.4000000000000001 . . . 'X-RAY DIFFRACTION' . x_improper_angle_d_na . . . . 'X-RAY DIFFRACTION' . x_improper_angle_d_prot . . . . 'X-RAY DIFFRACTION' . x_mcbond_it . . . . 'X-RAY DIFFRACTION' . x_mcangle_it . . . . 'X-RAY DIFFRACTION' . x_scbond_it . . . . 'X-RAY DIFFRACTION' . x_scangle_it . . . . 'X-RAY DIFFRACTION' . # _struct.entry_id 1J59 _struct.title "CATABOLITE GENE ACTIVATOR PROTEIN (CAP)/DNA COMPLEX + ADENOSINE-3',5'-CYCLIC-MONOPHOSPHATE" _struct.pdbx_descriptor "CATABOLITE GENE ACTIVATOR PROTEIN (CAP)/DNA Complex, ADENOSINE-3',5'-CYCLIC-MONOPHOSPHATE" # _struct_keywords.entry_id 1J59 _struct_keywords.text 'PROTEIN-DNA COMPLEX,GENE-REGULATORY,GENE REGULATION-DNA COMPLEX' _struct_keywords.pdbx_keywords 'GENE REGULATION/DNA' # loop_ _struct_asym.details _struct_asym.entity_id _struct_asym.id _struct_asym.pdbx_modified _struct_asym.pdbx_blank_PDB_chainid_flag ? 1 A N N ? 2 B N N ? 1 C N N ? 2 D N N ? 3 E N N ? 3 F N N ? 4 G N N ? 4 H N N ? 5 I N N ? 5 J N N ? 5 K N N ? 5 L N N ? 5 M N N ? 5 N N N # _struct_biol.id 1 _struct_biol.pdbx_parent_biol_id . _struct_biol.details . # loop_ _struct_conf.conf_type_id _struct_conf.id _struct_conf.beg_label_comp_id _struct_conf.beg_label_seq_id _struct_conf.pdbx_beg_PDB_ins_code _struct_conf.beg_label_asym_id _struct_conf.beg_label_entity_id _struct_conf.beg_auth_comp_id _struct_conf.beg_auth_seq_id _struct_conf.beg_auth_asym_id _struct_conf.end_label_comp_id _struct_conf.end_label_seq_id _struct_conf.pdbx_end_PDB_ins_code _struct_conf.end_label_asym_id _struct_conf.end_label_entity_id _struct_conf.end_auth_comp_id _struct_conf.end_auth_seq_id _struct_conf.end_auth_asym_id _struct_conf.pdbx_PDB_helix_class _struct_conf.details _struct_conf.pdbx_PDB_helix_length helx_p helx_p1 THR 10 . E 3 THR 10 A HIS 17 . E 3 HIS 17 A 1 ? 8 helx_p helx_p2 TYR 99 . E 3 TYR 99 A ILE 106 . E 3 ILE 106 A 1 ? 8 helx_p helx_p3 PRO 110 . E 3 PRO 110 A PHE 136 . E 3 PHE 136 A 5 ? 27 helx_p helx_p4 VAL 139 . E 3 VAL 139 A LYS 152 . E 3 LYS 152 A 1 ? 14 helx_p helx_p5 ARG 169 . E 3 ARG 169 A VAL 176 . E 3 VAL 176 A 1 ? 8 helx_p helx_p6 ARG 180 . E 3 ARG 180 A ASP 192 . E 3 ASP 192 A 1 ? 13 helx_p helx_p7 THR 10 . F 3 THR 10 B SER 16 . F 3 SER 16 B 1 ? 7 helx_p helx_p8 GLY 74 . F 3 GLY 74 B PHE 76 . F 3 PHE 76 B 5 ? 3 helx_p helx_p9 TYR 99 . F 3 TYR 99 B VAL 108 . F 3 VAL 108 B 1 ? 10 helx_p helx_p10 PRO 110 . F 3 PRO 110 B PHE 136 . F 3 PHE 136 B 1 ? 27 helx_p helx_p11 VAL 139 . F 3 VAL 139 B LEU 150 . F 3 LEU 150 B 1 ? 12 helx_p helx_p12 ARG 169 . F 3 ARG 169 B VAL 176 . F 3 VAL 176 B 1 ? 8 helx_p helx_p13 ARG 180 . F 3 ARG 180 B GLU 191 . F 3 GLU 191 B 1 ? 12 # _struct_conf_type.id HELX_P _struct_conf_type.criteria . _struct_conf_type.reference . # loop_ _struct_conn.conn_type_id _struct_conn.details _struct_conn.id _struct_conn.ptnr1_label_asym_id _struct_conn.ptnr1_label_atom_id _struct_conn.ptnr1_label_comp_id _struct_conn.ptnr1_label_seq_id _struct_conn.ptnr1_auth_asym_id _struct_conn.ptnr1_auth_comp_id _struct_conn.ptnr1_auth_seq_id _struct_conn.ptnr1_symmetry _struct_conn.ptnr2_label_asym_id _struct_conn.ptnr2_label_atom_id _struct_conn.ptnr2_label_comp_id _struct_conn.ptnr2_label_seq_id _struct_conn.ptnr2_auth_asym_id _struct_conn.ptnr2_auth_comp_id _struct_conn.ptnr2_auth_seq_id _struct_conn.ptnr2_symmetry _struct_conn.pdbx_ptnr1_PDB_ins_code _struct_conn.pdbx_ptnr1_label_alt_id _struct_conn.pdbx_ptnr1_standard_comp_id _struct_conn.pdbx_ptnr2_PDB_ins_code _struct_conn.pdbx_ptnr2_label_alt_id _struct_conn.pdbx_ptnr3_PDB_ins_code _struct_conn.pdbx_ptnr3_label_alt_id _struct_conn.pdbx_ptnr3_label_asym_id _struct_conn.pdbx_ptnr3_label_atom_id _struct_conn.pdbx_ptnr3_label_comp_id _struct_conn.pdbx_ptnr3_label_seq_id _struct_conn.pdbx_PDB_id _struct_conn.pdbx_dist_value _struct_conn.pdbx_value_order hydrog WATSON-CRICK hydrog1 A N3 DC 2 C DC -4 1_555 D N1 DG 17 F DG -4 1_555 ? ? ? ? ? ? ? ? ? ? ? ? ? ? hydrog WATSON-CRICK hydrog2 A N4 DC 2 C DC -4 1_555 D O6 DG 17 F DG -4 1_555 ? ? ? ? ? ? ? ? ? ? ? ? ? ? hydrog WATSON-CRICK hydrog3 A O2 DC 2 C DC -4 1_555 D N2 DG 17 F DG -4 1_555 ? ? ? ? ? ? ? ? ? ? ? ? ? ? hydrog WATSON-CRICK hydrog4 A N1 DG 3 C DG -3 1_555 D N3 DC 16 F DC -3 1_555 ? ? ? ? ? ? ? ? ? ? ? ? ? ? hydrog WATSON-CRICK hydrog5 A N2 DG 3 C DG -3 1_555 D O2 DC 16 F DC -3 1_555 ? ? ? ? ? ? ? ? ? ? ? ? ? ? hydrog WATSON-CRICK hydrog6 A O6 DG 3 C DG -3 1_555 D N4 DC 16 F DC -3 1_555 ? ? ? ? ? ? ? ? ? ? ? ? ? ? hydrog WATSON-CRICK hydrog7 A N1 DA 4 C DA -2 1_555 D N3 DT 15 F DT -2 1_555 ? ? ? ? ? ? ? ? ? ? ? ? ? ? hydrog WATSON-CRICK hydrog8 A N6 DA 4 C DA -2 1_555 D O4 DT 15 F DT -2 1_555 ? ? ? ? ? ? ? ? ? ? ? ? ? ? hydrog WATSON-CRICK hydrog9 A N1 DA 5 C DA -1 1_555 D N3 DT 14 F DT -1 1_555 ? ? ? ? ? ? ? ? ? ? ? ? ? ? hydrog WATSON-CRICK hydrog10 A N6 DA 5 C DA -1 1_555 D O4 DT 14 F DT -1 1_555 ? ? ? ? ? ? ? ? ? ? ? ? ? ? hydrog WATSON-CRICK hydrog11 A N1 DA 6 C DA 1 1_555 D N3 DT 13 F DT 1 1_555 ? ? ? ? ? ? ? ? ? ? ? ? ? ? hydrog WATSON-CRICK hydrog12 A N6 DA 6 C DA 1 1_555 D O4 DT 13 F DT 1 1_555 ? ? ? ? ? ? ? ? ? ? ? ? ? ? hydrog WATSON-CRICK hydrog13 A N1 DA 7 C DA 2 1_555 D N3 DT 12 F DT 2 1_555 ? ? ? ? ? ? ? ? ? ? ? ? ? ? hydrog WATSON-CRICK hydrog14 A N6 DA 7 C DA 2 1_555 D O4 DT 12 F DT 2 1_555 ? ? ? ? ? ? ? ? ? ? ? ? ? ? hydrog WATSON-CRICK hydrog15 A N1 DG 8 C DG 3 1_555 D N3 DC 11 F DC 3 1_555 ? ? ? ? ? ? ? ? ? ? ? ? ? ? hydrog WATSON-CRICK hydrog16 A N2 DG 8 C DG 3 1_555 D O2 DC 11 F DC 3 1_555 ? ? ? ? ? ? ? ? ? ? ? ? ? ? hydrog WATSON-CRICK hydrog17 A O6 DG 8 C DG 3 1_555 D N4 DC 11 F DC 3 1_555 ? ? ? ? ? ? ? ? ? ? ? ? ? ? hydrog WATSON-CRICK hydrog18 A N3 DT 9 C DT 4 1_555 D N1 DA 10 F DA 4 1_555 ? ? ? ? ? ? ? ? ? ? ? ? ? ? hydrog WATSON-CRICK hydrog19 A O4 DT 9 C DT 4 1_555 D N6 DA 10 F DA 4 1_555 ? ? ? ? ? ? ? ? ? ? ? ? ? ? hydrog WATSON-CRICK hydrog20 A N1 DG 10 C DG 5 1_555 D N3 DC 9 F DC 5 1_555 ? ? ? ? ? ? ? ? ? ? ? ? ? ? hydrog WATSON-CRICK hydrog21 A N2 DG 10 C DG 5 1_555 D O2 DC 9 F DC 5 1_555 ? ? ? ? ? ? ? ? ? ? ? ? ? ? hydrog WATSON-CRICK hydrog22 A O6 DG 10 C DG 5 1_555 D N4 DC 9 F DC 5 1_555 ? ? ? ? ? ? ? ? ? ? ? ? ? ? hydrog WATSON-CRICK hydrog23 A N3 DT 11 C DT 6 1_555 D N1 DA 8 F DA 6 1_555 ? ? ? ? ? ? ? ? ? ? ? ? ? ? hydrog WATSON-CRICK hydrog24 A O4 DT 11 C DT 6 1_555 D N6 DA 8 F DA 6 1_555 ? ? ? ? ? ? ? ? ? ? ? ? ? ? hydrog WATSON-CRICK hydrog25 A N1 DG 12 C DG 7 1_555 D N3 DC 7 F DC 7 1_555 ? ? ? ? ? ? ? ? ? ? ? ? ? ? hydrog WATSON-CRICK hydrog26 A N2 DG 12 C DG 7 1_555 D O2 DC 7 F DC 7 1_555 ? ? ? ? ? ? ? ? ? ? ? ? ? ? hydrog WATSON-CRICK hydrog27 A O6 DG 12 C DG 7 1_555 D N4 DC 7 F DC 7 1_555 ? ? ? ? ? ? ? ? ? ? ? ? ? ? hydrog WATSON-CRICK hydrog28 A N1 DA 13 C DA 8 1_555 D N3 DT 6 F DT 8 1_555 ? ? ? ? ? ? ? ? ? ? ? ? ? ? hydrog WATSON-CRICK hydrog29 A N6 DA 13 C DA 8 1_555 D O4 DT 6 F DT 8 1_555 ? ? ? ? ? ? ? ? ? ? ? ? ? ? hydrog WATSON-CRICK hydrog30 A N3 DC 14 C DC 9 1_555 D N1 DG 5 F DG 9 1_555 ? ? ? ? ? ? ? ? ? ? ? ? ? ? hydrog WATSON-CRICK hydrog31 A N4 DC 14 C DC 9 1_555 D O6 DG 5 F DG 9 1_555 ? ? ? ? ? ? ? ? ? ? ? ? ? ? hydrog WATSON-CRICK hydrog32 A O2 DC 14 C DC 9 1_555 D N2 DG 5 F DG 9 1_555 ? ? ? ? ? ? ? ? ? ? ? ? ? ? hydrog WATSON-CRICK hydrog33 B N1 DA 1 D DA 10 1_555 D N3 DT 4 F DT 10 1_555 ? ? ? ? ? ? ? ? ? ? ? ? ? ? hydrog WATSON-CRICK hydrog34 B N6 DA 1 D DA 10 1_555 D O4 DT 4 F DT 10 1_555 ? ? ? ? ? ? ? ? ? ? ? ? ? ? hydrog WATSON-CRICK hydrog35 B N3 DT 2 D DT 11 1_555 D N1 DA 3 F DA 11 1_555 ? ? ? ? ? ? ? ? ? ? ? ? ? ? hydrog WATSON-CRICK hydrog36 B O4 DT 2 D DT 11 1_555 D N6 DA 3 F DA 11 1_555 ? ? ? ? ? ? ? ? ? ? ? ? ? ? hydrog 'DA-DA MISPAIR' hydrog37 B N6 DA 3 D DA 12 1_555 D N1 DA 1 F DA 13 1_555 ? ? ? ? ? ? ? ? ? ? ? ? ? ? hydrog WATSON-CRICK hydrog38 B N1 DA 3 D DA 12 1_555 D N3 DT 2 F DT 12 1_555 ? ? ? ? ? ? ? ? ? ? ? ? ? ? hydrog WATSON-CRICK hydrog39 B N6 DA 3 D DA 12 1_555 D O4 DT 2 F DT 12 1_555 ? ? ? ? ? ? ? ? ? ? ? ? ? ? hydrog WATSON-CRICK hydrog40 B N3 DT 4 D DT 13 1_555 D N1 DA 1 F DA 13 1_555 ? ? ? ? ? ? ? ? ? ? ? ? ? ? hydrog WATSON-CRICK hydrog41 B O4 DT 4 D DT 13 1_555 D N6 DA 1 F DA 13 1_555 ? ? ? ? ? ? ? ? ? ? ? ? ? ? hydrog WATSON-CRICK hydrog42 B N1 DG 5 D DG 14 1_555 C N3 DC 14 E DC 14 1_555 ? ? ? ? ? ? ? ? ? ? ? ? ? ? hydrog WATSON-CRICK hydrog43 B N2 DG 5 D DG 14 1_555 C O2 DC 14 E DC 14 1_555 ? ? ? ? ? ? ? ? ? ? ? ? ? ? hydrog WATSON-CRICK hydrog44 B O6 DG 5 D DG 14 1_555 C N4 DC 14 E DC 14 1_555 ? ? ? ? ? ? ? ? ? ? ? ? ? ? hydrog WATSON-CRICK hydrog45 B N3 DT 6 D DT 15 1_555 C N1 DA 13 E DA 15 1_555 ? ? ? ? ? ? ? ? ? ? ? ? ? ? hydrog WATSON-CRICK hydrog46 B O4 DT 6 D DT 15 1_555 C N6 DA 13 E DA 15 1_555 ? ? ? ? ? ? ? ? ? ? ? ? ? ? hydrog WATSON-CRICK hydrog47 B N3 DC 7 D DC 16 1_555 C N1 DG 12 E DG 16 1_555 ? ? ? ? ? ? ? ? ? ? ? ? ? ? hydrog WATSON-CRICK hydrog48 B N4 DC 7 D DC 16 1_555 C O6 DG 12 E DG 16 1_555 ? ? ? ? ? ? ? ? ? ? ? ? ? ? hydrog WATSON-CRICK hydrog49 B O2 DC 7 D DC 16 1_555 C N2 DG 12 E DG 16 1_555 ? ? ? ? ? ? ? ? ? ? ? ? ? ? hydrog WATSON-CRICK hydrog50 B N1 DA 8 D DA 17 1_555 C N3 DT 11 E DT 17 1_555 ? ? ? ? ? ? ? ? ? ? ? ? ? ? hydrog WATSON-CRICK hydrog51 B N6 DA 8 D DA 17 1_555 C O4 DT 11 E DT 17 1_555 ? ? ? ? ? ? ? ? ? ? ? ? ? ? hydrog 'DC-DT MISPAIR' hydrog52 B N4 DC 9 D DC 18 1_555 C O4 DT 9 E DT 19 1_555 ? ? ? ? ? ? ? ? ? ? ? ? ? ? hydrog WATSON-CRICK hydrog53 B N3 DC 9 D DC 18 1_555 C N1 DG 10 E DG 18 1_555 ? ? ? ? ? ? ? ? ? ? ? ? ? ? hydrog WATSON-CRICK hydrog54 B N4 DC 9 D DC 18 1_555 C O6 DG 10 E DG 18 1_555 ? ? ? ? ? ? ? ? ? ? ? ? ? ? hydrog WATSON-CRICK hydrog55 B O2 DC 9 D DC 18 1_555 C N2 DG 10 E DG 18 1_555 ? ? ? ? ? ? ? ? ? ? ? ? ? ? hydrog WATSON-CRICK hydrog56 B N1 DA 10 D DA 19 1_555 C N3 DT 9 E DT 19 1_555 ? ? ? ? ? ? ? ? ? ? ? ? ? ? hydrog WATSON-CRICK hydrog57 B N6 DA 10 D DA 19 1_555 C O4 DT 9 E DT 19 1_555 ? ? ? ? ? ? ? ? ? ? ? ? ? ? hydrog 'DC-DA MISPAIR' hydrog58 B N3 DC 11 D DC 20 1_555 C N6 DA 7 E DA 21 1_555 ? ? ? ? ? ? ? ? ? ? ? ? ? ? hydrog WATSON-CRICK hydrog59 B N3 DC 11 D DC 20 1_555 C N1 DG 8 E DG 20 1_555 ? ? ? ? ? ? ? ? ? ? ? ? ? ? hydrog WATSON-CRICK hydrog60 B N4 DC 11 D DC 20 1_555 C O6 DG 8 E DG 20 1_555 ? ? ? ? ? ? ? ? ? ? ? ? ? ? hydrog WATSON-CRICK hydrog61 B O2 DC 11 D DC 20 1_555 C N2 DG 8 E DG 20 1_555 ? ? ? ? ? ? ? ? ? ? ? ? ? ? hydrog 'DT-DA PAIR' hydrog62 B O4 DT 12 D DT 21 1_555 C N6 DA 6 E DA 22 1_555 ? ? ? ? ? ? ? ? ? ? ? ? ? ? hydrog WATSON-CRICK hydrog63 B N3 DT 12 D DT 21 1_555 C N1 DA 7 E DA 21 1_555 ? ? ? ? ? ? ? ? ? ? ? ? ? ? hydrog WATSON-CRICK hydrog64 B O4 DT 12 D DT 21 1_555 C N6 DA 7 E DA 21 1_555 ? ? ? ? ? ? ? ? ? ? ? ? ? ? hydrog 'DT-DA PAIR' hydrog65 B O4 DT 13 D DT 22 1_555 C N6 DA 5 E DA 23 1_555 ? ? ? ? ? ? ? ? ? ? ? ? ? ? hydrog WATSON-CRICK hydrog66 B N3 DT 13 D DT 22 1_555 C N1 DA 6 E DA 22 1_555 ? ? ? ? ? ? ? ? ? ? ? ? ? ? hydrog WATSON-CRICK hydrog67 B O4 DT 13 D DT 22 1_555 C N6 DA 6 E DA 22 1_555 ? ? ? ? ? ? ? ? ? ? ? ? ? ? hydrog WATSON-CRICK hydrog68 B N3 DT 14 D DT 23 1_555 C N1 DA 5 E DA 23 1_555 ? ? ? ? ? ? ? ? ? ? ? ? ? ? hydrog WATSON-CRICK hydrog69 B O4 DT 14 D DT 23 1_555 C N6 DA 5 E DA 23 1_555 ? ? ? ? ? ? ? ? ? ? ? ? ? ? hydrog WATSON-CRICK hydrog70 B N3 DT 15 D DT 24 1_555 C N1 DA 4 E DA 24 1_555 ? ? ? ? ? ? ? ? ? ? ? ? ? ? hydrog WATSON-CRICK hydrog71 B O4 DT 15 D DT 24 1_555 C N6 DA 4 E DA 24 1_555 ? ? ? ? ? ? ? ? ? ? ? ? ? ? hydrog WATSON-CRICK hydrog72 B N3 DC 16 D DC 25 1_555 C N1 DG 3 E DG 25 1_555 ? ? ? ? ? ? ? ? ? ? ? ? ? ? hydrog WATSON-CRICK hydrog73 B N4 DC 16 D DC 25 1_555 C O6 DG 3 E DG 25 1_555 ? ? ? ? ? ? ? ? ? ? ? ? ? ? hydrog WATSON-CRICK hydrog74 B O2 DC 16 D DC 25 1_555 C N2 DG 3 E DG 25 1_555 ? ? ? ? ? ? ? ? ? ? ? ? ? ? hydrog WATSON-CRICK hydrog75 B N1 DG 17 D DG 26 1_555 C N3 DC 2 E DC 26 1_555 ? ? ? ? ? ? ? ? ? ? ? ? ? ? hydrog WATSON-CRICK hydrog76 B N2 DG 17 D DG 26 1_555 C O2 DC 2 E DC 26 1_555 ? ? ? ? ? ? ? ? ? ? ? ? ? ? hydrog WATSON-CRICK hydrog77 B O6 DG 17 D DG 26 1_555 C N4 DC 2 E DC 26 1_555 ? ? ? ? ? ? ? ? ? ? ? ? ? ? # _struct_conn_type.criteria ? _struct_conn_type.id hydrog _struct_conn_type.reference ? # loop_ _struct_sheet.id _struct_sheet.type _struct_sheet.number_strands _struct_sheet.details A . 3 . B . 3 . C . 3 . D . 3 . E . 2 . F . 2 . # loop_ _struct_sheet_order.sheet_id _struct_sheet_order.range_id_1 _struct_sheet_order.range_id_2 _struct_sheet_order.offset _struct_sheet_order.sense A 1 2 . anti-parallel A 2 3 . anti-parallel B 1 2 . anti-parallel B 2 3 . anti-parallel C 1 2 . anti-parallel C 2 3 . anti-parallel D 1 2 . anti-parallel D 2 3 . anti-parallel E 1 2 . anti-parallel F 1 2 . anti-parallel # loop_ _struct_sheet_range.sheet_id _struct_sheet_range.id _struct_sheet_range.beg_label_comp_id _struct_sheet_range.beg_label_seq_id _struct_sheet_range.pdbx_beg_PDB_ins_code _struct_sheet_range.beg_label_asym_id _struct_sheet_range.beg_label_entity_id _struct_sheet_range.beg_auth_comp_id _struct_sheet_range.beg_auth_seq_id _struct_sheet_range.beg_auth_asym_id _struct_sheet_range.end_label_comp_id _struct_sheet_range.end_label_seq_id _struct_sheet_range.pdbx_end_PDB_ins_code _struct_sheet_range.end_label_asym_id _struct_sheet_range.end_label_entity_id _struct_sheet_range.end_auth_comp_id _struct_sheet_range.end_auth_seq_id _struct_sheet_range.end_auth_asym_id _struct_sheet_range.symmetry A 1 VAL 47 . E 3 VAL 47 A LYS 52 . E 3 LYS 52 A ? A 2 GLU 58 . E 3 GLU 58 A LEU 64 . E 3 LEU 64 A ? A 3 TRP 85 . E 3 TRP 85 A ALA 88 . E 3 ALA 88 A ? B 4 MET 163 . E 3 MET 163 A LYS 166 . E 3 LYS 166 A ? B 5 ILE 196 . E 3 ILE 196 A ALA 198 . E 3 ALA 198 A ? B 6 LYS 201 . E 3 LYS 201 A VAL 204 . E 3 VAL 204 A ? C 7 HIS 19 . F 3 HIS 19 B TYR 23 . F 3 TYR 23 B ? C 8 THR 38 . F 3 THR 38 B LYS 44 . F 3 LYS 44 B ? C 9 CYS 92 . F 3 CYS 92 B SER 98 . F 3 SER 98 B ? D 10 SER 46 . F 3 SER 46 B LYS 52 . F 3 LYS 52 B ? D 11 GLU 58 . F 3 GLU 58 B ASN 65 . F 3 ASN 65 B ? D 12 TRP 85 . F 3 TRP 85 B ALA 88 . F 3 ALA 88 B ? E 13 ILE 196 . F 3 ILE 196 B HIS 199 . F 3 HIS 199 B ? E 14 LYS 201 . F 3 LYS 201 B VAL 204 . F 3 VAL 204 B ? F 15 THR 38 . E 3 THR 38 A LYS 44 . E 3 LYS 44 A ? F 16 GLU 93 . E 3 GLU 93 A SER 98 . E 3 SER 98 A ? # loop_ _pdbx_struct_sheet_hbond.sheet_id _pdbx_struct_sheet_hbond.range_id_1 _pdbx_struct_sheet_hbond.range_id_2 _pdbx_struct_sheet_hbond.range_1_label_atom_id _pdbx_struct_sheet_hbond.range_1_label_comp_id _pdbx_struct_sheet_hbond.range_1_label_asym_id _pdbx_struct_sheet_hbond.range_1_label_seq_id _pdbx_struct_sheet_hbond.range_1_PDB_ins_code _pdbx_struct_sheet_hbond.range_1_auth_atom_id _pdbx_struct_sheet_hbond.range_1_auth_comp_id _pdbx_struct_sheet_hbond.range_1_auth_asym_id _pdbx_struct_sheet_hbond.range_1_auth_seq_id _pdbx_struct_sheet_hbond.range_2_label_atom_id _pdbx_struct_sheet_hbond.range_2_label_comp_id _pdbx_struct_sheet_hbond.range_2_label_asym_id _pdbx_struct_sheet_hbond.range_2_label_seq_id _pdbx_struct_sheet_hbond.range_2_PDB_ins_code _pdbx_struct_sheet_hbond.range_2_auth_atom_id _pdbx_struct_sheet_hbond.range_2_auth_comp_id _pdbx_struct_sheet_hbond.range_2_auth_asym_id _pdbx_struct_sheet_hbond.range_2_auth_seq_id A 1 2 O TRP E 85 . O TRP A 85 N LEU E 50 . N LEU A 50 A 2 3 O VAL E 47 . O VAL A 47 N LEU E 64 . N LEU A 64 B 1 2 O MET E 163 . O MET A 163 N VAL E 204 . N VAL A 204 B 2 3 O ILE E 203 . O ILE A 203 N SER E 197 . N SER A 197 C 1 2 O HIS F 19 . O HIS B 19 N GLU F 96 . N GLU B 96 C 2 3 O GLU F 93 . O GLU B 93 N LYS F 44 . N LYS B 44 D 1 2 O TRP F 85 . O TRP B 85 N LEU F 50 . N LEU B 50 D 2 3 O VAL F 47 . O VAL B 47 N LEU F 64 . N LEU B 64 E 1 2 O SER F 197 . O SER B 197 N ILE F 203 . N ILE B 203 F 1 2 O LEU E 39 . O LEU A 39 N ILE E 97 . N ILE A 97 # loop_ _struct_site.details _struct_site.id _struct_site.pdbx_num_residues _struct_site.pdbx_evidence_code _struct_site.pdbx_auth_asym_id _struct_site.pdbx_auth_comp_id _struct_site.pdbx_auth_seq_id _struct_site.pdbx_auth_ins_code 'BINDING SITE FOR RESIDUE CMP B 761' AC1 10 Software ? ? ? ? 'BINDING SITE FOR RESIDUE CMP A 762' AC2 11 Software ? ? ? ? # loop_ _struct_site_gen.details _struct_site_gen.id _struct_site_gen.label_alt_id _struct_site_gen.label_asym_id _struct_site_gen.label_atom_id _struct_site_gen.label_comp_id _struct_site_gen.label_seq_id _struct_site_gen.auth_asym_id _struct_site_gen.auth_comp_id _struct_site_gen.auth_seq_id _struct_site_gen.site_id _struct_site_gen.symmetry _struct_site_gen.pdbx_auth_ins_code _struct_site_gen.pdbx_num_res ? 1 ? E . LEU 124 A LEU 124 AC1 1_555 ? 10 ? 2 ? E . SER 128 A SER 128 AC1 1_555 ? 10 ? 3 ? F . VAL 49 B VAL 49 AC1 1_555 ? 10 ? 4 ? F . GLY 71 B GLY 71 AC1 1_555 ? 10 ? 5 ? F . GLU 72 B GLU 72 AC1 1_555 ? 10 ? 6 ? F . LEU 73 B LEU 73 AC1 1_555 ? 10 ? 7 ? F . ARG 82 B ARG 82 AC1 1_555 ? 10 ? 8 ? F . SER 83 B SER 83 AC1 1_555 ? 10 ? 9 ? F . ALA 84 B ALA 84 AC1 1_555 ? 10 ? 10 ? F . THR 127 B THR 127 AC1 1_555 ? 10 ? 11 ? E . ILE 30 A ILE 30 AC2 1_555 ? 11 ? 12 ? E . VAL 49 A VAL 49 AC2 1_555 ? 11 ? 13 ? E . LEU 61 A LEU 61 AC2 1_555 ? 11 ? 14 ? E . GLY 71 A GLY 71 AC2 1_555 ? 11 ? 15 ? E . GLU 72 A GLU 72 AC2 1_555 ? 11 ? 16 ? E . LEU 73 A LEU 73 AC2 1_555 ? 11 ? 17 ? E . ARG 82 A ARG 82 AC2 1_555 ? 11 ? 18 ? E . SER 83 A SER 83 AC2 1_555 ? 11 ? 19 ? E . THR 127 A THR 127 AC2 1_555 ? 11 ? 20 ? F . LEU 124 B LEU 124 AC2 1_555 ? 11 ? 21 ? F . SER 128 B SER 128 AC2 1_555 ? 11 # _database_PDB_matrix.entry_id 1J59 _database_PDB_matrix.origx[1][1] 1 _database_PDB_matrix.origx[1][2] 0 _database_PDB_matrix.origx[1][3] 0 _database_PDB_matrix.origx[2][1] 0 _database_PDB_matrix.origx[2][2] 1 _database_PDB_matrix.origx[2][3] 0 _database_PDB_matrix.origx[3][1] 0 _database_PDB_matrix.origx[3][2] 0 _database_PDB_matrix.origx[3][3] 1 _database_PDB_matrix.origx_vector[1] 0 _database_PDB_matrix.origx_vector[2] 0 _database_PDB_matrix.origx_vector[3] 0 # _atom_sites.entry_id 1J59 _atom_sites.fract_transf_matrix[1][1] 0.007299 _atom_sites.fract_transf_matrix[1][2] 0 _atom_sites.fract_transf_matrix[1][3] 0 _atom_sites.fract_transf_matrix[2][1] 0 _atom_sites.fract_transf_matrix[2][2] 0.006544 _atom_sites.fract_transf_matrix[2][3] 0 _atom_sites.fract_transf_matrix[3][1] 0 _atom_sites.fract_transf_matrix[3][2] 0 _atom_sites.fract_transf_matrix[3][3] 0.013147 _atom_sites.fract_transf_vector[1] 0 _atom_sites.fract_transf_vector[2] 0 _atom_sites.fract_transf_vector[3] 0 # loop_ _atom_type.symbol C N O P S # loop_ _atom_site.group_PDB _atom_site.id _atom_site.type_symbol _atom_site.label_atom_id _atom_site.label_comp_id _atom_site.label_seq_id _atom_site.label_alt_id _atom_site.pdbx_PDB_ins_code _atom_site.label_asym_id _atom_site.label_entity_id _atom_site.Cartn_x _atom_site.Cartn_y _atom_site.Cartn_z _atom_site.occupancy _atom_site.B_iso_or_equiv _atom_site.pdbx_formal_charge _atom_site.auth_atom_id _atom_site.auth_comp_id _atom_site.auth_seq_id _atom_site.auth_asym_id _atom_site.pdbx_PDB_model_num ATOM 1 O O5' DG 1 . . A 1 -5.513 61.883 -25.68 1 38.64 ? O5' DG -5 C 1 ATOM 2 C C5' DG 1 . . A 1 -4.32 62.508 -25.164 1 41.72 ? C5' DG -5 C 1 ATOM 3 C C4' DG 1 . . A 1 -4.328 63.985 -25.475 1 38.99 ? C4' DG -5 C 1 ATOM 4 O O4' DG 1 . . A 1 -4.443 64.782 -24.264 1 30.81 ? O4' DG -5 C 1 ATOM 5 C C3' DG 1 . . A 1 -3.102 64.474 -26.247 1 36.45 ? C3' DG -5 C 1 ATOM 6 O O3' DG 1 . . A 1 -3.629 65.218 -27.36 1 46.52 ? O3' DG -5 C 1 ATOM 7 C C2' DG 1 . . A 1 -2.32 65.297 -25.223 1 36.24 ? C2' DG -5 C 1 ATOM 8 C C1' DG 1 . . A 1 -3.319 65.65 -24.112 1 38.95 ? C1' DG -5 C 1 ATOM 9 N N9 DG 1 . . A 1 -2.861 65.541 -22.717 1 36.28 ? N9 DG -5 C 1 ATOM 10 C C8 DG 1 . . A 1 -2.739 64.397 -21.97 1 33.98 ? C8 DG -5 C 1 ATOM 11 N N7 DG 1 . . A 1 -2.338 64.624 -20.741 1 39.95 ? N7 DG -5 C 1 ATOM 12 C C5 DG 1 . . A 1 -2.185 66.002 -20.669 1 35.4 ? C5 DG -5 C 1 ATOM 13 C C6 DG 1 . . A 1 -1.775 66.862 -19.573 1 38.15 ? C6 DG -5 C 1 ATOM 14 O O6 DG 1 . . A 1 -1.507 66.565 -18.403 1 32.94 ? O6 DG -5 C 1 ATOM 15 N N1 DG 1 . . A 1 -1.712 68.193 -19.962 1 38.66 ? N1 DG -5 C 1 ATOM 16 C C2 DG 1 . . A 1 -2.019 68.662 -21.202 1 43.52 ? C2 DG -5 C 1 ATOM 17 N N2 DG 1 . . A 1 -1.892 69.982 -21.387 1 40.44 ? N2 DG -5 C 1 ATOM 18 N N3 DG 1 . . A 1 -2.423 67.893 -22.212 1 46.07 ? N3 DG -5 C 1 ATOM 19 C C4 DG 1 . . A 1 -2.482 66.586 -21.881 1 37.8 ? C4 DG -5 C 1 ATOM 20 P P DC 2 . . A 1 -2.672 65.8 -28.514 1 43.99 ? P DC -4 C 1 ATOM 21 O OP1 DC 2 . . A 1 -3.635 66.486 -29.432 1 41.89 ? OP1 DC -4 C 1 ATOM 22 O OP2 DC 2 . . A 1 -1.774 64.742 -29.034 1 42.54 ? OP2 DC -4 C 1 ATOM 23 O O5' DC 2 . . A 1 -1.839 66.949 -27.763 1 49.52 ? O5' DC -4 C 1 ATOM 24 C C5' DC 2 . . A 1 -2.502 68.023 -27.042 1 39.42 ? C5' DC -4 C 1 ATOM 25 C C4' DC 2 . . A 1 -2.448 69.314 -27.835 1 45.05 ? C4' DC -4 C 1 ATOM 26 O O4' DC 2 . . A 1 -2.052 70.421 -26.997 1 38.1 ? O4' DC -4 C 1 ATOM 27 C C3' DC 2 . . A 1 -1.383 69.287 -28.922 1 48.1 ? C3' DC -4 C 1 ATOM 28 O O3' DC 2 . . A 1 -1.717 70.209 -29.944 1 53.24 ? O3' DC -4 C 1 ATOM 29 C C2' DC 2 . . A 1 -0.129 69.756 -28.208 1 50.54 ? C2' DC -4 C 1 ATOM 30 C C1' DC 2 . . A 1 -0.629 70.414 -26.93 1 46.09 ? C1' DC -4 C 1 ATOM 31 N N1 DC 2 . . A 1 -0.27 69.624 -25.759 1 45.78 ? N1 DC -4 C 1 ATOM 32 C C2 DC 2 . . A 1 -0.169 70.27 -24.535 1 49.94 ? C2 DC -4 C 1 ATOM 33 O O2 DC 2 . . A 1 -0.365 71.498 -24.495 1 55 ? O2 DC -4 C 1 ATOM 34 N N3 DC 2 . . A 1 0.137 69.555 -23.425 1 45.26 ? N3 DC -4 C 1 ATOM 35 C C4 DC 2 . . A 1 0.342 68.242 -23.523 1 45.88 ? C4 DC -4 C 1 ATOM 36 N N4 DC 2 . . A 1 0.631 67.562 -22.396 1 39.63 ? N4 DC -4 C 1 ATOM 37 C C5 DC 2 . . A 1 0.257 67.561 -24.78 1 47.94 ? C5 DC -4 C 1 ATOM 38 C C6 DC 2 . . A 1 -0.046 68.283 -25.858 1 38.54 ? C6 DC -4 C 1 ATOM 39 P P DG 3 . . A 1 -1.047 70.066 -31.388 1 48.45 ? P DG -3 C 1 ATOM 40 O OP1 DG 3 . . A 1 -2.067 70.399 -32.445 1 50.01 ? OP1 DG -3 C 1 ATOM 41 O OP2 DG 3 . . A 1 -0.415 68.728 -31.365 1 51.07 ? OP2 DG -3 C 1 ATOM 42 O O5' DG 3 . . A 1 0.05 71.208 -31.389 1 45.6 ? O5' DG -3 C 1 ATOM 43 C C5' DG 3 . . A 1 1.345 70.968 -30.881 1 45.65 ? C5' DG -3 C 1 ATOM 44 C C4' DG 3 . . A 1 1.892 72.247 -30.307 1 48.82 ? C4' DG -3 C 1 ATOM 45 O O4' DG 3 . . A 1 2.096 72.061 -28.896 1 49.02 ? O4' DG -3 C 1 ATOM 46 C C3' DG 3 . . A 1 3.254 72.61 -30.848 1 49.88 ? C3' DG -3 C 1 ATOM 47 O O3' DG 3 . . A 1 3.435 74.032 -30.679 1 50.46 ? O3' DG -3 C 1 ATOM 48 C C2' DG 3 . . A 1 4.171 71.762 -29.973 1 48.77 ? C2' DG -3 C 1 ATOM 49 C C1' DG 3 . . A 1 3.481 71.831 -28.626 1 53.28 ? C1' DG -3 C 1 ATOM 50 N N9 DG 3 . . A 1 3.584 70.642 -27.768 1 54.83 ? N9 DG -3 C 1 ATOM 51 C C8 DG 3 . . A 1 3.54 69.321 -28.143 1 49.73 ? C8 DG -3 C 1 ATOM 52 N N7 DG 3 . . A 1 3.646 68.501 -27.13 1 48.47 ? N7 DG -3 C 1 ATOM 53 C C5 DG 3 . . A 1 3.773 69.325 -26.023 1 44.64 ? C5 DG -3 C 1 ATOM 54 C C6 DG 3 . . A 1 3.926 69.011 -24.665 1 40.91 ? C6 DG -3 C 1 ATOM 55 O O6 DG 3 . . A 1 4.003 67.922 -24.135 1 39.8 ? O6 DG -3 C 1 ATOM 56 N N1 DG 3 . . A 1 4.003 70.138 -23.89 1 45.45 ? N1 DG -3 C 1 ATOM 57 C C2 DG 3 . . A 1 3.958 71.419 -24.353 1 43.65 ? C2 DG -3 C 1 ATOM 58 N N2 DG 3 . . A 1 4.056 72.375 -23.425 1 47.81 ? N2 DG -3 C 1 ATOM 59 N N3 DG 3 . . A 1 3.827 71.741 -25.613 1 45.65 ? N3 DG -3 C 1 ATOM 60 C C4 DG 3 . . A 1 3.738 70.649 -26.393 1 49.55 ? C4 DG -3 C 1 ATOM 61 P P DA 4 . . A 1 4.3 74.86 -31.757 1 52.22 ? P DA -2 C 1 ATOM 62 O OP1 DA 4 . . A 1 3.369 75.612 -32.671 1 48.13 ? OP1 DA -2 C 1 ATOM 63 O OP2 DA 4 . . A 1 5.338 73.94 -32.351 1 46.12 ? OP2 DA -2 C 1 ATOM 64 O O5' DA 4 . . A 1 5.135 75.903 -30.884 1 51.19 ? O5' DA -2 C 1 ATOM 65 C C5' DA 4 . . A 1 4.504 76.78 -29.973 1 42.96 ? C5' DA -2 C 1 ATOM 66 C C4' DA 4 . . A 1 5.313 76.844 -28.701 1 51.9 ? C4' DA -2 C 1 ATOM 67 O O4' DA 4 . . A 1 5.377 75.524 -28.094 1 55 ? O4' DA -2 C 1 ATOM 68 C C3' DA 4 . . A 1 6.766 77.289 -28.867 1 49.76 ? C3' DA -2 C 1 ATOM 69 O O3' DA 4 . . A 1 7.103 78.034 -27.673 1 45.65 ? O3' DA -2 C 1 ATOM 70 C C2' DA 4 . . A 1 7.501 75.95 -28.92 1 50.32 ? C2' DA -2 C 1 ATOM 71 C C1' DA 4 . . A 1 6.726 75.133 -27.892 1 51.61 ? C1' DA -2 C 1 ATOM 72 N N9 DA 4 . . A 1 6.781 73.667 -28.011 1 54.31 ? N9 DA -2 C 1 ATOM 73 C C8 DA 4 . . A 1 6.819 72.889 -29.157 1 54.67 ? C8 DA -2 C 1 ATOM 74 N N7 DA 4 . . A 1 6.846 71.59 -28.921 1 47.83 ? N7 DA -2 C 1 ATOM 75 C C5 DA 4 . . A 1 6.833 71.505 -27.533 1 46.09 ? C5 DA -2 C 1 ATOM 76 C C6 DA 4 . . A 1 6.857 70.4 -26.641 1 40.88 ? C6 DA -2 C 1 ATOM 77 N N6 DA 4 . . A 1 6.89 69.123 -27.018 1 40.41 ? N6 DA -2 C 1 ATOM 78 N N1 DA 4 . . A 1 6.842 70.664 -25.328 1 42.95 ? N1 DA -2 C 1 ATOM 79 C C2 DA 4 . . A 1 6.801 71.942 -24.937 1 45.27 ? C2 DA -2 C 1 ATOM 80 N N3 DA 4 . . A 1 6.775 73.06 -25.664 1 40.58 ? N3 DA -2 C 1 ATOM 81 C C4 DA 4 . . A 1 6.794 72.775 -26.963 1 47.4 ? C4 DA -2 C 1 ATOM 82 P P DA 5 . . A 1 8.207 79.196 -27.713 1 46.03 ? P DA -1 C 1 ATOM 83 O OP1 DA 5 . . A 1 7.595 80.446 -27.189 1 40.78 ? OP1 DA -1 C 1 ATOM 84 O OP2 DA 5 . . A 1 8.77 79.127 -29.092 1 45.36 ? OP2 DA -1 C 1 ATOM 85 O O5' DA 5 . . A 1 9.336 78.745 -26.679 1 46.41 ? O5' DA -1 C 1 ATOM 86 C C5' DA 5 . . A 1 9.09 78.817 -25.27 1 52.5 ? C5' DA -1 C 1 ATOM 87 C C4' DA 5 . . A 1 9.985 77.875 -24.475 1 47.09 ? C4' DA -1 C 1 ATOM 88 O O4' DA 5 . . A 1 9.776 76.472 -24.743 1 51.83 ? O4' DA -1 C 1 ATOM 89 C C3' DA 5 . . A 1 11.483 78.094 -24.532 1 37.18 ? C3' DA -1 C 1 ATOM 90 O O3' DA 5 . . A 1 11.827 78.105 -23.191 1 39.85 ? O3' DA -1 C 1 ATOM 91 C C2' DA 5 . . A 1 12.035 76.871 -25.245 1 38.58 ? C2' DA -1 C 1 ATOM 92 C C1' DA 5 . . A 1 11.022 75.795 -24.899 1 48.8 ? C1' DA -1 C 1 ATOM 93 N N9 DA 5 . . A 1 10.78 74.723 -25.877 1 46.32 ? N9 DA -1 C 1 ATOM 94 C C8 DA 5 . . A 1 10.462 74.789 -27.21 1 51.01 ? C8 DA -1 C 1 ATOM 95 N N7 DA 5 . . A 1 10.279 73.613 -27.776 1 48.57 ? N7 DA -1 C 1 ATOM 96 C C5 DA 5 . . A 1 10.499 72.718 -26.751 1 48.85 ? C5 DA -1 C 1 ATOM 97 C C6 DA 5 . . A 1 10.431 71.323 -26.688 1 48.01 ? C6 DA -1 C 1 ATOM 98 N N6 DA 5 . . A 1 10.155 70.53 -27.723 1 53.37 ? N6 DA -1 C 1 ATOM 99 N N1 DA 5 . . A 1 10.668 70.748 -25.506 1 49.06 ? N1 DA -1 C 1 ATOM 100 C C2 DA 5 . . A 1 10.966 71.521 -24.456 1 51.75 ? C2 DA -1 C 1 ATOM 101 N N3 DA 5 . . A 1 11.071 72.84 -24.381 1 51.23 ? N3 DA -1 C 1 ATOM 102 C C4 DA 5 . . A 1 10.815 73.385 -25.577 1 50.45 ? C4 DA -1 C 1 ATOM 103 P P DA 6 . . A 1 13.35 78.05 -22.773 1 47.45 ? P DA 1 C 1 ATOM 104 O OP1 DA 6 . . A 1 13.469 78.954 -21.582 1 45.49 ? OP1 DA 1 C 1 ATOM 105 O OP2 DA 6 . . A 1 14.274 78.193 -23.934 1 42.5 ? OP2 DA 1 C 1 ATOM 106 O O5' DA 6 . . A 1 13.498 76.545 -22.326 1 48.52 ? O5' DA 1 C 1 ATOM 107 C C5' DA 6 . . A 1 12.567 75.958 -21.444 1 43.66 ? C5' DA 1 C 1 ATOM 108 C C4' DA 6 . . A 1 13.127 74.642 -20.987 1 45.75 ? C4' DA 1 C 1 ATOM 109 O O4' DA 6 . . A 1 13.034 73.74 -22.116 1 39.86 ? O4' DA 1 C 1 ATOM 110 C C3' DA 6 . . A 1 14.615 74.72 -20.604 1 45.3 ? C3' DA 1 C 1 ATOM 111 O O3' DA 6 . . A 1 14.788 74.066 -19.312 1 47.29 ? O3' DA 1 C 1 ATOM 112 C C2' DA 6 . . A 1 15.331 74.106 -21.803 1 40.69 ? C2' DA 1 C 1 ATOM 113 C C1' DA 6 . . A 1 14.294 73.152 -22.379 1 40.17 ? C1' DA 1 C 1 ATOM 114 N N9 DA 6 . . A 1 14.311 72.882 -23.814 1 43.03 ? N9 DA 1 C 1 ATOM 115 C C8 DA 6 . . A 1 14.56 73.738 -24.843 1 47.38 ? C8 DA 1 C 1 ATOM 116 N N7 DA 6 . . A 1 14.454 73.186 -26.03 1 46.14 ? N7 DA 1 C 1 ATOM 117 C C5 DA 6 . . A 1 14.118 71.871 -25.758 1 42.97 ? C5 DA 1 C 1 ATOM 118 C C6 DA 6 . . A 1 13.824 70.756 -26.604 1 47.73 ? C6 DA 1 C 1 ATOM 119 N N6 DA 6 . . A 1 13.851 70.79 -27.945 1 44.81 ? N6 DA 1 C 1 ATOM 120 N N1 DA 6 . . A 1 13.494 69.592 -26.006 1 51.72 ? N1 DA 1 C 1 ATOM 121 C C2 DA 6 . . A 1 13.464 69.553 -24.654 1 55 ? C2 DA 1 C 1 ATOM 122 N N3 DA 6 . . A 1 13.717 70.525 -23.768 1 45.64 ? N3 DA 1 C 1 ATOM 123 C C4 DA 6 . . A 1 14.039 71.668 -24.393 1 43.59 ? C4 DA 1 C 1 ATOM 124 P P DA 7 . . A 1 16.253 73.696 -18.748 1 45.8 ? P DA 2 C 1 ATOM 125 O OP1 DA 7 . . A 1 16.183 73.492 -17.271 1 44.06 ? OP1 DA 2 C 1 ATOM 126 O OP2 DA 7 . . A 1 17.314 74.543 -19.344 1 42.72 ? OP2 DA 2 C 1 ATOM 127 O O5' DA 7 . . A 1 16.478 72.24 -19.326 1 51.3 ? O5' DA 2 C 1 ATOM 128 C C5' DA 7 . . A 1 15.493 71.236 -19.112 1 47.61 ? C5' DA 2 C 1 ATOM 129 C C4' DA 7 . . A 1 15.922 69.943 -19.763 1 42.19 ? C4' DA 2 C 1 ATOM 130 O O4' DA 7 . . A 1 15.79 70.056 -21.196 1 39.05 ? O4' DA 2 C 1 ATOM 131 C C3' DA 7 . . A 1 17.371 69.56 -19.486 1 34.23 ? C3' DA 2 C 1 ATOM 132 O O3' DA 7 . . A 1 17.34 68.254 -18.878 1 29.13 ? O3' DA 2 C 1 ATOM 133 C C2' DA 7 . . A 1 18.022 69.64 -20.861 1 30.35 ? C2' DA 2 C 1 ATOM 134 C C1' DA 7 . . A 1 16.863 69.442 -21.807 1 30.17 ? C1' DA 2 C 1 ATOM 135 N N9 DA 7 . . A 1 17.041 70.086 -23.087 1 28.16 ? N9 DA 2 C 1 ATOM 136 C C8 DA 7 . . A 1 17.331 71.391 -23.351 1 37.58 ? C8 DA 2 C 1 ATOM 137 N N7 DA 7 . . A 1 17.451 71.662 -24.618 1 35.88 ? N7 DA 2 C 1 ATOM 138 C C5 DA 7 . . A 1 17.221 70.435 -25.233 1 39.4 ? C5 DA 2 C 1 ATOM 139 C C6 DA 7 . . A 1 17.271 70.012 -26.579 1 38.39 ? C6 DA 2 C 1 ATOM 140 N N6 DA 7 . . A 1 17.514 70.816 -27.604 1 42.42 ? N6 DA 2 C 1 ATOM 141 N N1 DA 7 . . A 1 17.058 68.71 -26.831 1 37.24 ? N1 DA 2 C 1 ATOM 142 C C2 DA 7 . . A 1 16.808 67.89 -25.803 1 38.7 ? C2 DA 2 C 1 ATOM 143 N N3 DA 7 . . A 1 16.734 68.161 -24.52 1 34.87 ? N3 DA 2 C 1 ATOM 144 C C4 DA 7 . . A 1 16.957 69.467 -24.293 1 34.26 ? C4 DA 2 C 1 ATOM 145 P P DG 8 . . A 1 18.711 67.431 -18.615 1 18.93 ? P DG 3 C 1 ATOM 146 O OP1 DG 8 . . A 1 18.258 66.503 -17.501 1 17.51 ? OP1 DG 3 C 1 ATOM 147 O OP2 DG 8 . . A 1 19.981 68.214 -18.499 1 15.92 ? OP2 DG 3 C 1 ATOM 148 O O5' DG 8 . . A 1 18.863 66.613 -19.967 1 22.62 ? O5' DG 3 C 1 ATOM 149 C C5' DG 8 . . A 1 17.817 65.715 -20.388 1 19.89 ? C5' DG 3 C 1 ATOM 150 C C4' DG 8 . . A 1 18.278 64.931 -21.585 1 10.77 ? C4' DG 3 C 1 ATOM 151 O O4' DG 8 . . A 1 18.382 65.896 -22.634 1 13.32 ? O4' DG 3 C 1 ATOM 152 C C3' DG 8 . . A 1 19.678 64.313 -21.451 1 12.75 ? C3' DG 3 C 1 ATOM 153 O O3' DG 8 . . A 1 19.583 62.928 -21.708 1 14.83 ? O3' DG 3 C 1 ATOM 154 C C2' DG 8 . . A 1 20.508 65.046 -22.477 1 6 ? C2' DG 3 C 1 ATOM 155 C C1' DG 8 . . A 1 19.427 65.526 -23.434 1 14.49 ? C1' DG 3 C 1 ATOM 156 N N9 DG 8 . . A 1 19.855 66.655 -24.243 1 21.27 ? N9 DG 3 C 1 ATOM 157 C C8 DG 8 . . A 1 20.562 67.748 -23.802 1 30.68 ? C8 DG 3 C 1 ATOM 158 N N7 DG 8 . . A 1 20.895 68.569 -24.76 1 31.53 ? N7 DG 3 C 1 ATOM 159 C C5 DG 8 . . A 1 20.359 67.993 -25.906 1 32.34 ? C5 DG 3 C 1 ATOM 160 C C6 DG 8 . . A 1 20.455 68.399 -27.28 1 31.35 ? C6 DG 3 C 1 ATOM 161 O O6 DG 8 . . A 1 21.035 69.435 -27.791 1 26.87 ? O6 DG 3 C 1 ATOM 162 N N1 DG 8 . . A 1 19.8 67.489 -28.115 1 33.43 ? N1 DG 3 C 1 ATOM 163 C C2 DG 8 . . A 1 19.146 66.362 -27.705 1 35.48 ? C2 DG 3 C 1 ATOM 164 N N2 DG 8 . . A 1 18.574 65.651 -28.702 1 34.59 ? N2 DG 3 C 1 ATOM 165 N N3 DG 8 . . A 1 19.058 65.967 -26.43 1 28.62 ? N3 DG 3 C 1 ATOM 166 C C4 DG 8 . . A 1 19.686 66.821 -25.596 1 23.64 ? C4 DG 3 C 1 ATOM 167 P P DT 9 . . A 1 20.899 62.044 -21.929 1 17.48 ? P DT 4 C 1 ATOM 168 O OP1 DT 9 . . A 1 20.504 60.642 -21.676 1 28.44 ? OP1 DT 4 C 1 ATOM 169 O OP2 DT 9 . . A 1 22.214 62.555 -21.389 1 21.5 ? OP2 DT 4 C 1 ATOM 170 O O5' DT 9 . . A 1 21.133 62.257 -23.491 1 28.24 ? O5' DT 4 C 1 ATOM 171 C C5' DT 9 . . A 1 20.299 61.671 -24.463 1 17.17 ? C5' DT 4 C 1 ATOM 172 C C4' DT 9 . . A 1 21.077 61.568 -25.744 1 21.82 ? C4' DT 4 C 1 ATOM 173 O O4' DT 9 . . A 1 21.197 62.933 -26.189 1 25.33 ? O4' DT 4 C 1 ATOM 174 C C3' DT 9 . . A 1 22.517 61.03 -25.571 1 24.78 ? C3' DT 4 C 1 ATOM 175 O O3' DT 9 . . A 1 22.744 59.961 -26.509 1 19.15 ? O3' DT 4 C 1 ATOM 176 C C2' DT 9 . . A 1 23.425 62.234 -25.783 1 22.8 ? C2' DT 4 C 1 ATOM 177 C C1' DT 9 . . A 1 22.531 63.164 -26.598 1 26.79 ? C1' DT 4 C 1 ATOM 178 N N1 DT 9 . . A 1 22.802 64.613 -26.484 1 27.98 ? N1 DT 4 C 1 ATOM 179 C C2 DT 9 . . A 1 22.857 65.297 -27.679 1 23.63 ? C2 DT 4 C 1 ATOM 180 O O2 DT 9 . . A 1 22.666 64.738 -28.745 1 29.11 ? O2 DT 4 C 1 ATOM 181 N N3 DT 9 . . A 1 23.139 66.653 -27.586 1 18.52 ? N3 DT 4 C 1 ATOM 182 C C4 DT 9 . . A 1 23.365 67.368 -26.418 1 26.6 ? C4 DT 4 C 1 ATOM 183 O O4 DT 9 . . A 1 23.613 68.594 -26.49 1 18.4 ? O4 DT 4 C 1 ATOM 184 C C5 DT 9 . . A 1 23.281 66.557 -25.168 1 15.09 ? C5 DT 4 C 1 ATOM 185 C C7 DT 9 . . A 1 23.523 67.217 -23.857 1 17.01 ? C7 DT 4 C 1 ATOM 186 C C6 DT 9 . . A 1 23.003 65.249 -25.272 1 21.89 ? C6 DT 4 C 1 ATOM 187 P P DG 10 . . A 1 24.22 59.323 -26.711 1 25.35 ? P DG 5 C 1 ATOM 188 O OP1 DG 10 . . A 1 23.806 57.932 -26.932 1 24.62 ? OP1 DG 5 C 1 ATOM 189 O OP2 DG 10 . . A 1 25.315 59.649 -25.757 1 23.48 ? OP2 DG 5 C 1 ATOM 190 O O5' DG 10 . . A 1 24.653 59.869 -28.138 1 32.8 ? O5' DG 5 C 1 ATOM 191 C C5' DG 10 . . A 1 23.752 59.614 -29.225 1 36.5 ? C5' DG 5 C 1 ATOM 192 C C4' DG 10 . . A 1 24.415 59.818 -30.556 1 25.94 ? C4' DG 5 C 1 ATOM 193 O O4' DG 10 . . A 1 24.753 61.197 -30.595 1 28.89 ? O4' DG 5 C 1 ATOM 194 C C3' DG 10 . . A 1 25.685 59.022 -30.785 1 34.63 ? C3' DG 5 C 1 ATOM 195 O O3' DG 10 . . A 1 25.62 58.394 -32.092 1 32.43 ? O3' DG 5 C 1 ATOM 196 C C2' DG 10 . . A 1 26.799 60.023 -30.503 1 33.78 ? C2' DG 5 C 1 ATOM 197 C C1' DG 10 . . A 1 26.143 61.394 -30.612 1 35.99 ? C1' DG 5 C 1 ATOM 198 N N9 DG 10 . . A 1 26.408 62.369 -29.558 1 40.06 ? N9 DG 5 C 1 ATOM 199 C C8 DG 10 . . A 1 26.645 62.115 -28.231 1 35.11 ? C8 DG 5 C 1 ATOM 200 N N7 DG 10 . . A 1 26.819 63.202 -27.521 1 33.83 ? N7 DG 5 C 1 ATOM 201 C C5 DG 10 . . A 1 26.69 64.246 -28.429 1 37.23 ? C5 DG 5 C 1 ATOM 202 C C6 DG 10 . . A 1 26.781 65.665 -28.231 1 33.12 ? C6 DG 5 C 1 ATOM 203 O O6 DG 10 . . A 1 26.979 66.277 -27.196 1 36.14 ? O6 DG 5 C 1 ATOM 204 N N1 DG 10 . . A 1 26.61 66.365 -29.415 1 35.63 ? N1 DG 5 C 1 ATOM 205 C C2 DG 10 . . A 1 26.384 65.789 -30.646 1 38.08 ? C2 DG 5 C 1 ATOM 206 N N2 DG 10 . . A 1 26.275 66.639 -31.649 1 35.21 ? N2 DG 5 C 1 ATOM 207 N N3 DG 10 . . A 1 26.281 64.466 -30.863 1 37.93 ? N3 DG 5 C 1 ATOM 208 C C4 DG 10 . . A 1 26.445 63.757 -29.704 1 41.91 ? C4 DG 5 C 1 ATOM 209 P P DT 11 . . A 1 26.965 58.071 -32.91 1 40.56 ? P DT 6 C 1 ATOM 210 O OP1 DT 11 . . A 1 26.564 57.966 -34.31 1 35.2 ? OP1 DT 6 C 1 ATOM 211 O OP2 DT 11 . . A 1 27.79 56.985 -32.319 1 36 ? OP2 DT 6 C 1 ATOM 212 O O5' DT 11 . . A 1 27.764 59.412 -32.739 1 33.05 ? O5' DT 6 C 1 ATOM 213 C C5' DT 11 . . A 1 27.4 60.519 -33.495 1 25.39 ? C5' DT 6 C 1 ATOM 214 C C4' DT 11 . . A 1 28.601 60.978 -34.243 1 33.42 ? C4' DT 6 C 1 ATOM 215 O O4' DT 11 . . A 1 29.078 62.13 -33.549 1 33.86 ? O4' DT 6 C 1 ATOM 216 C C3' DT 11 . . A 1 29.747 59.969 -34.226 1 43.29 ? C3' DT 6 C 1 ATOM 217 O O3' DT 11 . . A 1 30.483 60.179 -35.44 1 54.14 ? O3' DT 6 C 1 ATOM 218 C C2' DT 11 . . A 1 30.549 60.369 -32.992 1 37.21 ? C2' DT 6 C 1 ATOM 219 C C1' DT 11 . . A 1 30.302 61.878 -32.866 1 37.56 ? C1' DT 6 C 1 ATOM 220 N N1 DT 11 . . A 1 30.084 62.366 -31.495 1 38.76 ? N1 DT 6 C 1 ATOM 221 C C2 DT 11 . . A 1 29.879 63.727 -31.286 1 38.07 ? C2 DT 6 C 1 ATOM 222 O O2 DT 11 . . A 1 29.906 64.568 -32.164 1 37.79 ? O2 DT 6 C 1 ATOM 223 N N3 DT 11 . . A 1 29.643 64.073 -29.991 1 42.06 ? N3 DT 6 C 1 ATOM 224 C C4 DT 11 . . A 1 29.6 63.23 -28.901 1 43.79 ? C4 DT 6 C 1 ATOM 225 O O4 DT 11 . . A 1 29.371 63.699 -27.79 1 42.64 ? O4 DT 6 C 1 ATOM 226 C C5 DT 11 . . A 1 29.841 61.814 -29.195 1 42.21 ? C5 DT 6 C 1 ATOM 227 C C7 DT 11 . . A 1 29.822 60.814 -28.086 1 42.65 ? C7 DT 6 C 1 ATOM 228 C C6 DT 11 . . A 1 30.069 61.47 -30.457 1 37.01 ? C6 DT 6 C 1 ATOM 229 P P DG 12 . . A 1 31.343 59.002 -36.098 1 53.86 ? P DG 7 C 1 ATOM 230 O OP1 DG 12 . . A 1 31.126 59.181 -37.584 1 47.74 ? OP1 DG 7 C 1 ATOM 231 O OP2 DG 12 . . A 1 31.029 57.678 -35.465 1 55 ? OP2 DG 7 C 1 ATOM 232 O O5' DG 12 . . A 1 32.825 59.451 -35.688 1 52.23 ? O5' DG 7 C 1 ATOM 233 C C5' DG 12 . . A 1 33.372 60.676 -36.214 1 51.25 ? C5' DG 7 C 1 ATOM 234 C C4' DG 12 . . A 1 34.721 61.016 -35.603 1 50.7 ? C4' DG 7 C 1 ATOM 235 O O4' DG 12 . . A 1 34.534 61.717 -34.355 1 49.07 ? O4' DG 7 C 1 ATOM 236 C C3' DG 12 . . A 1 35.666 59.854 -35.291 1 53.77 ? C3' DG 7 C 1 ATOM 237 O O3' DG 12 . . A 1 37.034 60.28 -35.526 1 50.25 ? O3' DG 7 C 1 ATOM 238 C C2' DG 12 . . A 1 35.403 59.617 -33.808 1 54.16 ? C2' DG 7 C 1 ATOM 239 C C1' DG 12 . . A 1 35.221 61.043 -33.315 1 52.84 ? C1' DG 7 C 1 ATOM 240 N N9 DG 12 . . A 1 34.427 61.208 -32.107 1 49.18 ? N9 DG 7 C 1 ATOM 241 C C8 DG 12 . . A 1 33.357 60.46 -31.688 1 49.23 ? C8 DG 7 C 1 ATOM 242 N N7 DG 12 . . A 1 32.859 60.885 -30.559 1 49.36 ? N7 DG 7 C 1 ATOM 243 C C5 DG 12 . . A 1 33.658 61.972 -30.223 1 45.61 ? C5 DG 7 C 1 ATOM 244 C C6 DG 12 . . A 1 33.595 62.855 -29.12 1 43.93 ? C6 DG 7 C 1 ATOM 245 O O6 DG 12 . . A 1 32.817 62.849 -28.181 1 48.29 ? O6 DG 7 C 1 ATOM 246 N N1 DG 12 . . A 1 34.572 63.828 -29.184 1 48.24 ? N1 DG 7 C 1 ATOM 247 C C2 DG 12 . . A 1 35.501 63.943 -30.187 1 51.08 ? C2 DG 7 C 1 ATOM 248 N N2 DG 12 . . A 1 36.385 64.954 -30.084 1 48.89 ? N2 DG 7 C 1 ATOM 249 N N3 DG 12 . . A 1 35.566 63.129 -31.218 1 51.58 ? N3 DG 7 C 1 ATOM 250 C C4 DG 12 . . A 1 34.622 62.174 -31.171 1 45.71 ? C4 DG 7 C 1 ATOM 251 P P DA 13 . . A 1 38.033 59.37 -36.407 1 50.53 ? P DA 8 C 1 ATOM 252 O OP1 DA 13 . . A 1 37.594 59.4 -37.818 1 54.92 ? OP1 DA 8 C 1 ATOM 253 O OP2 DA 13 . . A 1 38.282 58.052 -35.74 1 48.74 ? OP2 DA 8 C 1 ATOM 254 O O5' DA 13 . . A 1 39.371 60.212 -36.338 1 53.18 ? O5' DA 8 C 1 ATOM 255 C C5' DA 13 . . A 1 39.365 61.593 -36.705 1 48.77 ? C5' DA 8 C 1 ATOM 256 C C4' DA 13 . . A 1 40.338 62.376 -35.849 1 50.89 ? C4' DA 8 C 1 ATOM 257 O O4' DA 13 . . A 1 39.68 62.759 -34.612 1 54 ? O4' DA 8 C 1 ATOM 258 C C3' DA 13 . . A 1 41.61 61.6 -35.469 1 49.06 ? C3' DA 8 C 1 ATOM 259 O O3' DA 13 . . A 1 42.807 62.293 -35.881 1 50.06 ? O3' DA 8 C 1 ATOM 260 C C2' DA 13 . . A 1 41.509 61.35 -33.967 1 49.82 ? C2' DA 8 C 1 ATOM 261 C C1' DA 13 . . A 1 40.409 62.289 -33.477 1 49.02 ? C1' DA 8 C 1 ATOM 262 N N9 DA 13 . . A 1 39.451 61.633 -32.614 1 42.96 ? N9 DA 8 C 1 ATOM 263 C C8 DA 13 . . A 1 38.713 60.51 -32.851 1 44.89 ? C8 DA 8 C 1 ATOM 264 N N7 DA 13 . . A 1 37.921 60.181 -31.86 1 46.16 ? N7 DA 8 C 1 ATOM 265 C C5 DA 13 . . A 1 38.16 61.165 -30.899 1 47.1 ? C5 DA 8 C 1 ATOM 266 C C6 DA 13 . . A 1 37.648 61.391 -29.589 1 41.87 ? C6 DA 8 C 1 ATOM 267 N N6 DA 13 . . A 1 36.742 60.623 -28.96 1 44.15 ? N6 DA 8 C 1 ATOM 268 N N1 DA 13 . . A 1 38.122 62.46 -28.929 1 47.7 ? N1 DA 8 C 1 ATOM 269 C C2 DA 13 . . A 1 39.055 63.243 -29.525 1 49.8 ? C2 DA 8 C 1 ATOM 270 N N3 DA 13 . . A 1 39.609 63.127 -30.722 1 43.83 ? N3 DA 8 C 1 ATOM 271 C C4 DA 13 . . A 1 39.109 62.061 -31.364 1 44.77 ? C4 DA 8 C 1 ATOM 272 P P DC 14 . . A 1 43.209 63.711 -35.215 1 55 ? P DC 9 C 1 ATOM 273 O OP1 DC 14 . . A 1 42.187 64.272 -34.22 1 45.38 ? OP1 DC 9 C 1 ATOM 274 O OP2 DC 14 . . A 1 43.64 64.57 -36.356 1 55 ? OP2 DC 9 C 1 ATOM 275 O O5' DC 14 . . A 1 44.591 63.333 -34.488 1 55 ? O5' DC 9 C 1 ATOM 276 C C5' DC 14 . . A 1 44.629 62.522 -33.292 1 55 ? C5' DC 9 C 1 ATOM 277 C C4' DC 14 . . A 1 44.806 63.399 -32.071 1 55 ? C4' DC 9 C 1 ATOM 278 O O4' DC 14 . . A 1 43.485 63.682 -31.53 1 55 ? O4' DC 9 C 1 ATOM 279 C C3' DC 14 . . A 1 45.575 62.759 -30.908 1 55 ? C3' DC 9 C 1 ATOM 280 O O3' DC 14 . . A 1 47.034 62.836 -30.939 1 51.34 ? O3' DC 9 C 1 ATOM 281 C C2' DC 14 . . A 1 45.014 63.518 -29.719 1 53.94 ? C2' DC 9 C 1 ATOM 282 C C1' DC 14 . . A 1 43.543 63.632 -30.101 1 55 ? C1' DC 9 C 1 ATOM 283 N N1 DC 14 . . A 1 42.749 62.473 -29.677 1 53.8 ? N1 DC 9 C 1 ATOM 284 C C2 DC 14 . . A 1 41.948 62.577 -28.531 1 55 ? C2 DC 9 C 1 ATOM 285 O O2 DC 14 . . A 1 41.933 63.659 -27.875 1 51.65 ? O2 DC 9 C 1 ATOM 286 N N3 DC 14 . . A 1 41.209 61.505 -28.16 1 55 ? N3 DC 9 C 1 ATOM 287 C C4 DC 14 . . A 1 41.251 60.373 -28.874 1 51.33 ? C4 DC 9 C 1 ATOM 288 N N4 DC 14 . . A 1 40.49 59.342 -28.467 1 50.82 ? N4 DC 9 C 1 ATOM 289 C C5 DC 14 . . A 1 42.063 60.246 -30.03 1 47.38 ? C5 DC 9 C 1 ATOM 290 C C6 DC 14 . . A 1 42.788 61.309 -30.393 1 50.58 ? C6 DC 9 C 1 ATOM 291 O O5' DG 1 . . C 1 76.815 50.937 20.413 1 52.03 ? O5' DG 27 E 1 ATOM 292 C C5' DG 1 . . C 1 76.054 50.947 19.139 1 53.94 ? C5' DG 27 E 1 ATOM 293 C C4' DG 1 . . C 1 75.889 49.574 18.513 1 51.38 ? C4' DG 27 E 1 ATOM 294 O O4' DG 1 . . C 1 74.911 48.814 19.274 1 46.86 ? O4' DG 27 E 1 ATOM 295 C C3' DG 1 . . C 1 75.394 49.567 17.056 1 51.37 ? C3' DG 27 E 1 ATOM 296 O O3' DG 1 . . C 1 75.926 48.411 16.35 1 50.51 ? O3' DG 27 E 1 ATOM 297 C C2' DG 1 . . C 1 73.899 49.383 17.243 1 43.52 ? C2' DG 27 E 1 ATOM 298 C C1' DG 1 . . C 1 73.922 48.381 18.38 1 44.32 ? C1' DG 27 E 1 ATOM 299 N N9 DG 1 . . C 1 72.671 48.258 19.097 1 45.59 ? N9 DG 27 E 1 ATOM 300 C C8 DG 1 . . C 1 71.886 49.247 19.62 1 44.53 ? C8 DG 27 E 1 ATOM 301 N N7 DG 1 . . C 1 70.8 48.789 20.181 1 42.86 ? N7 DG 27 E 1 ATOM 302 C C5 DG 1 . . C 1 70.888 47.416 20.018 1 44.9 ? C5 DG 27 E 1 ATOM 303 C C6 DG 1 . . C 1 69.997 46.398 20.364 1 40.74 ? C6 DG 27 E 1 ATOM 304 O O6 DG 1 . . C 1 68.912 46.488 20.927 1 37.4 ? O6 DG 27 E 1 ATOM 305 N N1 DG 1 . . C 1 70.472 45.144 19.975 1 48.9 ? N1 DG 27 E 1 ATOM 306 C C2 DG 1 . . C 1 71.645 44.91 19.33 1 43.29 ? C2 DG 27 E 1 ATOM 307 N N2 DG 1 . . C 1 71.934 43.644 19.044 1 46.92 ? N2 DG 27 E 1 ATOM 308 N N3 DG 1 . . C 1 72.481 45.855 18.991 1 48.53 ? N3 DG 27 E 1 ATOM 309 C C4 DG 1 . . C 1 72.041 47.079 19.362 1 48.5 ? C4 DG 27 E 1 ATOM 310 P P DC 2 . . C 1 77.243 48.546 15.372 1 55 ? P DC 26 E 1 ATOM 311 O OP1 DC 2 . . C 1 78.447 49.313 15.988 1 49.85 ? OP1 DC 26 E 1 ATOM 312 O OP2 DC 2 . . C 1 76.668 48.997 14.044 1 51.68 ? OP2 DC 26 E 1 ATOM 313 O O5' DC 2 . . C 1 77.71 47.015 15.131 1 55 ? O5' DC 26 E 1 ATOM 314 C C5' DC 2 . . C 1 77.827 46.054 16.232 1 55 ? C5' DC 26 E 1 ATOM 315 C C4' DC 2 . . C 1 77.505 44.639 15.778 1 51.81 ? C4' DC 26 E 1 ATOM 316 O O4' DC 2 . . C 1 76.285 44.147 16.368 1 51.44 ? O4' DC 26 E 1 ATOM 317 C C3' DC 2 . . C 1 77.301 44.546 14.29 1 49.35 ? C3' DC 26 E 1 ATOM 318 O O3' DC 2 . . C 1 78.538 44.108 13.821 1 54.36 ? O3' DC 26 E 1 ATOM 319 C C2' DC 2 . . C 1 76.171 43.547 14.091 1 48.19 ? C2' DC 26 E 1 ATOM 320 C C1' DC 2 . . C 1 75.409 43.551 15.403 1 49.02 ? C1' DC 26 E 1 ATOM 321 N N1 DC 2 . . C 1 74.121 44.276 15.515 1 51.88 ? N1 DC 26 E 1 ATOM 322 C C2 DC 2 . . C 1 73 43.598 16.103 1 53.04 ? C2 DC 26 E 1 ATOM 323 O O2 DC 2 . . C 1 73.11 42.407 16.459 1 47.84 ? O2 DC 26 E 1 ATOM 324 N N3 DC 2 . . C 1 71.828 44.278 16.261 1 52.98 ? N3 DC 26 E 1 ATOM 325 C C4 DC 2 . . C 1 71.73 45.558 15.859 1 51.67 ? C4 DC 26 E 1 ATOM 326 N N4 DC 2 . . C 1 70.567 46.165 16.047 1 43.98 ? N4 DC 26 E 1 ATOM 327 C C5 DC 2 . . C 1 72.83 46.257 15.249 1 49.23 ? C5 DC 26 E 1 ATOM 328 C C6 DC 2 . . C 1 73.993 45.583 15.094 1 50.39 ? C6 DC 26 E 1 ATOM 329 P P DG 3 . . C 1 79.173 44.843 12.573 1 55 ? P DG 25 E 1 ATOM 330 O OP1 DG 3 . . C 1 80.584 44.328 12.444 1 55 ? OP1 DG 25 E 1 ATOM 331 O OP2 DG 3 . . C 1 78.966 46.306 12.897 1 55 ? OP2 DG 25 E 1 ATOM 332 O O5' DG 3 . . C 1 78.196 44.364 11.359 1 55 ? O5' DG 25 E 1 ATOM 333 C C5' DG 3 . . C 1 78.478 43.209 10.495 1 52.26 ? C5' DG 25 E 1 ATOM 334 C C4' DG 3 . . C 1 77.452 42.082 10.656 1 54.91 ? C4' DG 25 E 1 ATOM 335 O O4' DG 3 . . C 1 76.352 42.332 11.592 1 52.47 ? O4' DG 25 E 1 ATOM 336 C C3' DG 3 . . C 1 76.787 41.631 9.357 1 52.97 ? C3' DG 25 E 1 ATOM 337 O O3' DG 3 . . C 1 76.872 40.204 9.195 1 55 ? O3' DG 25 E 1 ATOM 338 C C2' DG 3 . . C 1 75.325 42.029 9.526 1 46.88 ? C2' DG 25 E 1 ATOM 339 C C1' DG 3 . . C 1 75.059 42.062 11.019 1 45.56 ? C1' DG 25 E 1 ATOM 340 N N9 DG 3 . . C 1 74.155 43.181 11.354 1 49.9 ? N9 DG 25 E 1 ATOM 341 C C8 DG 3 . . C 1 74.374 44.512 10.982 1 48.23 ? C8 DG 25 E 1 ATOM 342 N N7 DG 3 . . C 1 73.428 45.341 11.395 1 54.11 ? N7 DG 25 E 1 ATOM 343 C C5 DG 3 . . C 1 72.508 44.523 12.092 1 53.48 ? C5 DG 25 E 1 ATOM 344 C C6 DG 3 . . C 1 71.237 44.842 12.755 1 51.42 ? C6 DG 25 E 1 ATOM 345 O O6 DG 3 . . C 1 70.631 45.91 12.948 1 54.79 ? O6 DG 25 E 1 ATOM 346 N N1 DG 3 . . C 1 70.59 43.717 13.342 1 51.03 ? N1 DG 25 E 1 ATOM 347 C C2 DG 3 . . C 1 71.13 42.43 13.246 1 48.33 ? C2 DG 25 E 1 ATOM 348 N N2 DG 3 . . C 1 70.361 41.479 13.843 1 51.08 ? N2 DG 25 E 1 ATOM 349 N N3 DG 3 . . C 1 72.305 42.1 12.63 1 55 ? N3 DG 25 E 1 ATOM 350 C C4 DG 3 . . C 1 72.933 43.175 12.079 1 55 ? C4 DG 25 E 1 ATOM 351 P P DA 4 . . C 1 75.959 39.437 8.054 1 55 ? P DA 24 E 1 ATOM 352 O OP1 DA 4 . . C 1 76.876 38.575 7.24 1 55 ? OP1 DA 24 E 1 ATOM 353 O OP2 DA 4 . . C 1 74.999 40.347 7.343 1 55 ? OP2 DA 24 E 1 ATOM 354 O O5' DA 4 . . C 1 74.998 38.491 8.907 1 55 ? O5' DA 24 E 1 ATOM 355 C C5' DA 4 . . C 1 74.545 37.267 8.371 1 49.21 ? C5' DA 24 E 1 ATOM 356 C C4' DA 4 . . C 1 73.08 37.354 8.023 1 53.41 ? C4' DA 24 E 1 ATOM 357 O O4' DA 4 . . C 1 72.543 38.61 8.503 1 55 ? O4' DA 24 E 1 ATOM 358 C C3' DA 4 . . C 1 72.777 37.314 6.525 1 53.84 ? C3' DA 24 E 1 ATOM 359 O O3' DA 4 . . C 1 72.005 36.138 6.223 1 55 ? O3' DA 24 E 1 ATOM 360 C C2' DA 4 . . C 1 71.991 38.601 6.269 1 51.21 ? C2' DA 24 E 1 ATOM 361 C C1' DA 4 . . C 1 71.495 39.001 7.641 1 53.09 ? C1' DA 24 E 1 ATOM 362 N N9 DA 4 . . C 1 71.258 40.434 7.851 1 51.31 ? N9 DA 24 E 1 ATOM 363 C C8 DA 4 . . C 1 71.943 41.479 7.286 1 50.95 ? C8 DA 24 E 1 ATOM 364 N N7 DA 4 . . C 1 71.514 42.663 7.669 1 50.11 ? N7 DA 24 E 1 ATOM 365 C C5 DA 4 . . C 1 70.476 42.382 8.549 1 49.64 ? C5 DA 24 E 1 ATOM 366 C C6 DA 4 . . C 1 69.595 43.218 9.293 1 46.44 ? C6 DA 24 E 1 ATOM 367 N N6 DA 4 . . C 1 69.656 44.541 9.291 1 45.03 ? N6 DA 24 E 1 ATOM 368 N N1 DA 4 . . C 1 68.649 42.627 10.048 1 45.59 ? N1 DA 24 E 1 ATOM 369 C C2 DA 4 . . C 1 68.59 41.29 10.062 1 47.74 ? C2 DA 24 E 1 ATOM 370 N N3 DA 4 . . C 1 69.356 40.395 9.419 1 50.88 ? N3 DA 24 E 1 ATOM 371 C C4 DA 4 . . C 1 70.296 41.013 8.669 1 52.45 ? C4 DA 24 E 1 ATOM 372 P P DA 5 . . C 1 71.714 35.715 4.677 1 54.54 ? P DA 23 E 1 ATOM 373 O OP1 DA 5 . . C 1 72.718 34.754 4.1 1 49.35 ? OP1 DA 23 E 1 ATOM 374 O OP2 DA 5 . . C 1 71.403 36.956 3.919 1 55 ? OP2 DA 23 E 1 ATOM 375 O O5' DA 5 . . C 1 70.316 34.963 4.838 1 55 ? O5' DA 23 E 1 ATOM 376 C C5' DA 5 . . C 1 69.127 35.548 4.284 1 55 ? C5' DA 23 E 1 ATOM 377 C C4' DA 5 . . C 1 68.169 35.984 5.37 1 55 ? C4' DA 23 E 1 ATOM 378 O O4' DA 5 . . C 1 68.656 37.171 6.062 1 55 ? O4' DA 23 E 1 ATOM 379 C C3' DA 5 . . C 1 66.821 36.393 4.764 1 55 ? C3' DA 23 E 1 ATOM 380 O O3' DA 5 . . C 1 65.731 36.062 5.641 1 53.81 ? O3' DA 23 E 1 ATOM 381 C C2' DA 5 . . C 1 66.94 37.894 4.704 1 51.47 ? C2' DA 23 E 1 ATOM 382 C C1' DA 5 . . C 1 67.585 38.1 6.055 1 55 ? C1' DA 23 E 1 ATOM 383 N N9 DA 5 . . C 1 68.118 39.441 6.145 1 52.72 ? N9 DA 23 E 1 ATOM 384 C C8 DA 5 . . C 1 69.365 39.874 5.813 1 54.03 ? C8 DA 23 E 1 ATOM 385 N N7 DA 5 . . C 1 69.536 41.161 5.982 1 53.57 ? N7 DA 23 E 1 ATOM 386 C C5 DA 5 . . C 1 68.306 41.601 6.463 1 54.44 ? C5 DA 23 E 1 ATOM 387 C C6 DA 5 . . C 1 67.842 42.879 6.823 1 53.98 ? C6 DA 23 E 1 ATOM 388 N N6 DA 5 . . C 1 68.618 43.955 6.763 1 45.51 ? N6 DA 23 E 1 ATOM 389 N N1 DA 5 . . C 1 66.557 43 7.249 1 53.5 ? N1 DA 23 E 1 ATOM 390 C C2 DA 5 . . C 1 65.801 41.87 7.314 1 50.02 ? C2 DA 23 E 1 ATOM 391 N N3 DA 5 . . C 1 66.139 40.608 7.005 1 47.55 ? N3 DA 23 E 1 ATOM 392 C C4 DA 5 . . C 1 67.423 40.547 6.576 1 51.14 ? C4 DA 23 E 1 ATOM 393 P P DA 6 . . C 1 64.302 35.689 5.007 1 53.92 ? P DA 22 E 1 ATOM 394 O OP1 DA 6 . . C 1 63.736 34.474 5.679 1 49.17 ? OP1 DA 22 E 1 ATOM 395 O OP2 DA 6 . . C 1 64.476 35.72 3.504 1 51.84 ? OP2 DA 22 E 1 ATOM 396 O O5' DA 6 . . C 1 63.365 36.935 5.359 1 55 ? O5' DA 22 E 1 ATOM 397 C C5' DA 6 . . C 1 63.127 37.367 6.715 1 46.95 ? C5' DA 22 E 1 ATOM 398 C C4' DA 6 . . C 1 62.418 38.71 6.735 1 45.04 ? C4' DA 22 E 1 ATOM 399 O O4' DA 6 . . C 1 63.347 39.798 6.439 1 47.43 ? O4' DA 22 E 1 ATOM 400 C C3' DA 6 . . C 1 61.279 38.817 5.729 1 38.46 ? C3' DA 22 E 1 ATOM 401 O O3' DA 6 . . C 1 60.065 39.212 6.372 1 38.57 ? O3' DA 22 E 1 ATOM 402 C C2' DA 6 . . C 1 61.767 39.813 4.677 1 47.54 ? C2' DA 22 E 1 ATOM 403 C C1' DA 6 . . C 1 62.889 40.611 5.347 1 47.32 ? C1' DA 22 E 1 ATOM 404 N N9 DA 6 . . C 1 64.064 40.975 4.511 1 44.09 ? N9 DA 22 E 1 ATOM 405 C C8 DA 6 . . C 1 64.814 40.206 3.639 1 43.81 ? C8 DA 22 E 1 ATOM 406 N N7 DA 6 . . C 1 65.809 40.852 3.078 1 34.03 ? N7 DA 22 E 1 ATOM 407 C C5 DA 6 . . C 1 65.714 42.126 3.599 1 35.7 ? C5 DA 22 E 1 ATOM 408 C C6 DA 6 . . C 1 66.49 43.303 3.408 1 42.53 ? C6 DA 22 E 1 ATOM 409 N N6 DA 6 . . C 1 67.561 43.378 2.626 1 31.47 ? N6 DA 22 E 1 ATOM 410 N N1 DA 6 . . C 1 66.115 44.416 4.078 1 45.66 ? N1 DA 22 E 1 ATOM 411 C C2 DA 6 . . C 1 65.041 44.339 4.896 1 49.43 ? C2 DA 22 E 1 ATOM 412 N N3 DA 6 . . C 1 64.248 43.3 5.167 1 41.35 ? N3 DA 22 E 1 ATOM 413 C C4 DA 6 . . C 1 64.64 42.221 4.48 1 42.45 ? C4 DA 22 E 1 ATOM 414 P P DA 7 . . C 1 58.67 39.179 5.549 1 44.62 ? P DA 21 E 1 ATOM 415 O OP1 DA 7 . . C 1 57.556 38.836 6.486 1 32.06 ? OP1 DA 21 E 1 ATOM 416 O OP2 DA 7 . . C 1 58.857 38.382 4.286 1 46.37 ? OP2 DA 21 E 1 ATOM 417 O O5' DA 7 . . C 1 58.475 40.712 5.107 1 42.28 ? O5' DA 21 E 1 ATOM 418 C C5' DA 7 . . C 1 59.597 41.523 4.708 1 38.93 ? C5' DA 21 E 1 ATOM 419 C C4' DA 7 . . C 1 59.318 42.993 4.955 1 41.83 ? C4' DA 21 E 1 ATOM 420 O O4' DA 7 . . C 1 60.555 43.697 4.734 1 32.73 ? O4' DA 21 E 1 ATOM 421 C C3' DA 7 . . C 1 58.295 43.629 3.997 1 41.75 ? C3' DA 21 E 1 ATOM 422 O O3' DA 7 . . C 1 57.548 44.734 4.575 1 39.58 ? O3' DA 21 E 1 ATOM 423 C C2' DA 7 . . C 1 59.157 44.133 2.869 1 39.3 ? C2' DA 21 E 1 ATOM 424 C C1' DA 7 . . C 1 60.468 44.469 3.546 1 39.63 ? C1' DA 21 E 1 ATOM 425 N N9 DA 7 . . C 1 61.565 44.068 2.695 1 38.52 ? N9 DA 21 E 1 ATOM 426 C C8 DA 7 . . C 1 61.926 42.789 2.346 1 38.92 ? C8 DA 21 E 1 ATOM 427 N N7 DA 7 . . C 1 62.978 42.73 1.564 1 43.3 ? N7 DA 21 E 1 ATOM 428 C C5 DA 7 . . C 1 63.326 44.063 1.383 1 38.01 ? C5 DA 21 E 1 ATOM 429 C C6 DA 7 . . C 1 64.335 44.671 0.64 1 38.24 ? C6 DA 21 E 1 ATOM 430 N N6 DA 7 . . C 1 65.22 43.983 -0.069 1 37.92 ? N6 DA 21 E 1 ATOM 431 N N1 DA 7 . . C 1 64.398 46.027 0.648 1 37.53 ? N1 DA 21 E 1 ATOM 432 C C2 DA 7 . . C 1 63.49 46.703 1.367 1 42.33 ? C2 DA 21 E 1 ATOM 433 N N3 DA 7 . . C 1 62.477 46.234 2.116 1 41.43 ? N3 DA 21 E 1 ATOM 434 C C4 DA 7 . . C 1 62.456 44.894 2.077 1 41.22 ? C4 DA 21 E 1 ATOM 435 P P DG 8 . . C 1 56.496 45.563 3.651 1 35.88 ? P DG 20 E 1 ATOM 436 O OP1 DG 8 . . C 1 55.614 46.437 4.478 1 31.43 ? OP1 DG 20 E 1 ATOM 437 O OP2 DG 8 . . C 1 55.882 44.663 2.625 1 35.43 ? OP2 DG 20 E 1 ATOM 438 O O5' DG 8 . . C 1 57.478 46.525 2.901 1 29.98 ? O5' DG 20 E 1 ATOM 439 C C5' DG 8 . . C 1 58.003 47.636 3.583 1 34.54 ? C5' DG 20 E 1 ATOM 440 C C4' DG 8 . . C 1 58.814 48.442 2.615 1 33.02 ? C4' DG 20 E 1 ATOM 441 O O4' DG 8 . . C 1 59.779 47.534 2.041 1 34.59 ? O4' DG 20 E 1 ATOM 442 C C3' DG 8 . . C 1 58.001 48.962 1.445 1 28.18 ? C3' DG 20 E 1 ATOM 443 O O3' DG 8 . . C 1 58.368 50.304 1.267 1 31.84 ? O3' DG 20 E 1 ATOM 444 C C2' DG 8 . . C 1 58.427 48.09 0.274 1 24.01 ? C2' DG 20 E 1 ATOM 445 C C1' DG 8 . . C 1 59.843 47.766 0.673 1 33.7 ? C1' DG 20 E 1 ATOM 446 N N9 DG 8 . . C 1 60.511 46.625 0.038 1 39.7 ? N9 DG 20 E 1 ATOM 447 C C8 DG 8 . . C 1 60.16 45.31 0.064 1 41.86 ? C8 DG 20 E 1 ATOM 448 N N7 DG 8 . . C 1 60.971 44.562 -0.622 1 40.21 ? N7 DG 20 E 1 ATOM 449 C C5 DG 8 . . C 1 61.912 45.439 -1.129 1 39.46 ? C5 DG 20 E 1 ATOM 450 C C6 DG 8 . . C 1 63.023 45.219 -1.978 1 42.77 ? C6 DG 20 E 1 ATOM 451 O O6 DG 8 . . C 1 63.435 44.136 -2.462 1 48.02 ? O6 DG 20 E 1 ATOM 452 N N1 DG 8 . . C 1 63.694 46.413 -2.267 1 47.66 ? N1 DG 20 E 1 ATOM 453 C C2 DG 8 . . C 1 63.346 47.647 -1.798 1 43.49 ? C2 DG 20 E 1 ATOM 454 N N2 DG 8 . . C 1 64.09 48.708 -2.155 1 41.39 ? N2 DG 20 E 1 ATOM 455 N N3 DG 8 . . C 1 62.322 47.846 -1.018 1 51.55 ? N3 DG 20 E 1 ATOM 456 C C4 DG 8 . . C 1 61.65 46.708 -0.727 1 43.3 ? C4 DG 20 E 1 ATOM 457 P P DT 9 . . C 1 57.518 51.213 0.287 1 37.34 ? P DT 19 E 1 ATOM 458 O OP1 DT 9 . . C 1 57.389 52.564 0.903 1 34.68 ? OP1 DT 19 E 1 ATOM 459 O OP2 DT 9 . . C 1 56.285 50.421 -0.01 1 32.52 ? OP2 DT 19 E 1 ATOM 460 O O5' DT 9 . . C 1 58.517 51.354 -0.946 1 35.58 ? O5' DT 19 E 1 ATOM 461 C C5' DT 9 . . C 1 59.918 51.272 -0.69 1 37.61 ? C5' DT 19 E 1 ATOM 462 C C4' DT 9 . . C 1 60.731 51.616 -1.914 1 36.56 ? C4' DT 19 E 1 ATOM 463 O O4' DT 9 . . C 1 61.488 50.495 -2.457 1 36.16 ? O4' DT 19 E 1 ATOM 464 C C3' DT 9 . . C 1 59.941 52.19 -3.054 1 31.27 ? C3' DT 19 E 1 ATOM 465 O O3' DT 9 . . C 1 60.782 53.199 -3.511 1 35.91 ? O3' DT 19 E 1 ATOM 466 C C2' DT 9 . . C 1 59.875 51.04 -4.044 1 32.28 ? C2' DT 19 E 1 ATOM 467 C C1' DT 9 . . C 1 61.204 50.309 -3.831 1 34.74 ? C1' DT 19 E 1 ATOM 468 N N1 DT 9 . . C 1 61.139 48.823 -4.108 1 39.24 ? N1 DT 19 E 1 ATOM 469 C C2 DT 9 . . C 1 62.056 48.231 -4.969 1 39.34 ? C2 DT 19 E 1 ATOM 470 O O2 DT 9 . . C 1 62.968 48.836 -5.511 1 33.32 ? O2 DT 19 E 1 ATOM 471 N N3 DT 9 . . C 1 61.864 46.875 -5.172 1 39.91 ? N3 DT 19 E 1 ATOM 472 C C4 DT 9 . . C 1 60.905 46.074 -4.622 1 37.4 ? C4 DT 19 E 1 ATOM 473 O O4 DT 9 . . C 1 60.866 44.887 -4.925 1 38.1 ? O4 DT 19 E 1 ATOM 474 C C5 DT 9 . . C 1 59.999 46.742 -3.713 1 35.96 ? C5 DT 19 E 1 ATOM 475 C C7 DT 9 . . C 1 58.931 45.956 -3.036 1 41.93 ? C7 DT 19 E 1 ATOM 476 C C6 DT 9 . . C 1 60.158 48.058 -3.51 1 34.58 ? C6 DT 19 E 1 ATOM 477 P P DG 10 . . C 1 60.27 54.206 -4.605 1 42.65 ? P DG 18 E 1 ATOM 478 O OP1 DG 10 . . C 1 60.467 55.571 -4.029 1 41.97 ? OP1 DG 18 E 1 ATOM 479 O OP2 DG 10 . . C 1 58.901 53.746 -4.944 1 47.76 ? OP2 DG 18 E 1 ATOM 480 O O5' DG 10 . . C 1 61.246 53.943 -5.856 1 38.01 ? O5' DG 18 E 1 ATOM 481 C C5' DG 10 . . C 1 62.638 54.19 -5.723 1 38.48 ? C5' DG 18 E 1 ATOM 482 C C4' DG 10 . . C 1 63.356 54.187 -7.058 1 46.55 ? C4' DG 18 E 1 ATOM 483 O O4' DG 10 . . C 1 63.45 52.866 -7.644 1 48.23 ? O4' DG 18 E 1 ATOM 484 C C3' DG 10 . . C 1 62.878 55.078 -8.196 1 45.63 ? C3' DG 18 E 1 ATOM 485 O O3' DG 10 . . C 1 64.092 55.339 -8.943 1 50.8 ? O3' DG 18 E 1 ATOM 486 C C2' DG 10 . . C 1 61.938 54.136 -8.937 1 49.45 ? C2' DG 18 E 1 ATOM 487 C C1' DG 10 . . C 1 62.673 52.795 -8.845 1 48.5 ? C1' DG 18 E 1 ATOM 488 N N9 DG 10 . . C 1 61.814 51.654 -8.633 1 44.58 ? N9 DG 18 E 1 ATOM 489 C C8 DG 10 . . C 1 60.501 51.661 -8.245 1 46.93 ? C8 DG 18 E 1 ATOM 490 N N7 DG 10 . . C 1 60.013 50.466 -8.078 1 48.45 ? N7 DG 18 E 1 ATOM 491 C C5 DG 10 . . C 1 61.073 49.631 -8.385 1 42.07 ? C5 DG 18 E 1 ATOM 492 C C6 DG 10 . . C 1 61.136 48.247 -8.372 1 44.13 ? C6 DG 18 E 1 ATOM 493 O O6 DG 10 . . C 1 60.232 47.444 -8.068 1 52.69 ? O6 DG 18 E 1 ATOM 494 N N1 DG 10 . . C 1 62.394 47.786 -8.759 1 44.83 ? N1 DG 18 E 1 ATOM 495 C C2 DG 10 . . C 1 63.453 48.598 -9.117 1 45.97 ? C2 DG 18 E 1 ATOM 496 N N2 DG 10 . . C 1 64.607 47.959 -9.477 1 51.61 ? N2 DG 18 E 1 ATOM 497 N N3 DG 10 . . C 1 63.39 49.917 -9.125 1 40.76 ? N3 DG 18 E 1 ATOM 498 C C4 DG 10 . . C 1 62.179 50.356 -8.746 1 39.81 ? C4 DG 18 E 1 ATOM 499 P P DT 11 . . C 1 64.052 55.714 -10.514 1 47.33 ? P DT 17 E 1 ATOM 500 O OP1 DT 11 . . C 1 65.46 55.897 -10.979 1 48.13 ? OP1 DT 17 E 1 ATOM 501 O OP2 DT 11 . . C 1 63.021 56.776 -10.74 1 44.36 ? OP2 DT 17 E 1 ATOM 502 O O5' DT 11 . . C 1 63.54 54.442 -11.307 1 48.33 ? O5' DT 17 E 1 ATOM 503 C C5' DT 11 . . C 1 63.404 54.526 -12.733 1 50.22 ? C5' DT 17 E 1 ATOM 504 C C4' DT 11 . . C 1 64.334 53.542 -13.396 1 46.62 ? C4' DT 17 E 1 ATOM 505 O O4' DT 11 . . C 1 64.194 52.341 -12.61 1 45.1 ? O4' DT 17 E 1 ATOM 506 C C3' DT 11 . . C 1 64.002 53.192 -14.862 1 49.85 ? C3' DT 17 E 1 ATOM 507 O O3' DT 11 . . C 1 65.184 53.012 -15.661 1 52.17 ? O3' DT 17 E 1 ATOM 508 C C2' DT 11 . . C 1 63.278 51.86 -14.784 1 45.71 ? C2' DT 17 E 1 ATOM 509 C C1' DT 11 . . C 1 63.541 51.335 -13.356 1 47.17 ? C1' DT 17 E 1 ATOM 510 N N1 DT 11 . . C 1 62.264 50.996 -12.698 1 47.14 ? N1 DT 17 E 1 ATOM 511 C C2 DT 11 . . C 1 62.1 49.681 -12.303 1 51.28 ? C2 DT 17 E 1 ATOM 512 O O2 DT 11 . . C 1 63.003 48.825 -12.412 1 48.33 ? O2 DT 17 E 1 ATOM 513 N N3 DT 11 . . C 1 60.846 49.399 -11.771 1 43.49 ? N3 DT 17 E 1 ATOM 514 C C4 DT 11 . . C 1 59.774 50.291 -11.592 1 46.51 ? C4 DT 17 E 1 ATOM 515 O O4 DT 11 . . C 1 58.658 49.863 -11.14 1 39.29 ? O4 DT 17 E 1 ATOM 516 C C5 DT 11 . . C 1 60.068 51.671 -11.981 1 42.35 ? C5 DT 17 E 1 ATOM 517 C C7 DT 11 . . C 1 59.032 52.728 -11.773 1 44.19 ? C7 DT 17 E 1 ATOM 518 C C6 DT 11 . . C 1 61.268 51.94 -12.51 1 40.37 ? C6 DT 17 E 1 ATOM 519 P P DG 12 . . C 1 66.107 54.281 -16.042 1 55 ? P DG 16 E 1 ATOM 520 O OP1 DG 12 . . C 1 67.342 53.808 -16.739 1 53.75 ? OP1 DG 16 E 1 ATOM 521 O OP2 DG 12 . . C 1 66.211 55.25 -14.921 1 48.58 ? OP2 DG 16 E 1 ATOM 522 O O5' DG 12 . . C 1 65.2 55.084 -17.037 1 49.31 ? O5' DG 16 E 1 ATOM 523 C C5' DG 12 . . C 1 63.824 54.899 -16.964 1 46.94 ? C5' DG 16 E 1 ATOM 524 C C4' DG 12 . . C 1 63.473 53.775 -17.889 1 47.78 ? C4' DG 16 E 1 ATOM 525 O O4' DG 12 . . C 1 62.696 52.796 -17.186 1 46.1 ? O4' DG 16 E 1 ATOM 526 C C3' DG 12 . . C 1 62.662 54.272 -19.081 1 47.58 ? C3' DG 16 E 1 ATOM 527 O O3' DG 12 . . C 1 63.271 53.787 -20.284 1 51.79 ? O3' DG 16 E 1 ATOM 528 C C2' DG 12 . . C 1 61.261 53.74 -18.844 1 38.47 ? C2' DG 16 E 1 ATOM 529 C C1' DG 12 . . C 1 61.452 52.636 -17.824 1 45.43 ? C1' DG 16 E 1 ATOM 530 N N9 DG 12 . . C 1 60.446 52.622 -16.785 1 42.31 ? N9 DG 16 E 1 ATOM 531 C C8 DG 12 . . C 1 59.905 53.658 -16.07 1 40.73 ? C8 DG 16 E 1 ATOM 532 N N7 DG 12 . . C 1 59.002 53.254 -15.207 1 48.69 ? N7 DG 16 E 1 ATOM 533 C C5 DG 12 . . C 1 58.967 51.862 -15.384 1 49.32 ? C5 DG 16 E 1 ATOM 534 C C6 DG 12 . . C 1 58.199 50.811 -14.717 1 48.44 ? C6 DG 16 E 1 ATOM 535 O O6 DG 12 . . C 1 57.352 50.905 -13.824 1 55 ? O6 DG 16 E 1 ATOM 536 N N1 DG 12 . . C 1 58.528 49.552 -15.211 1 42.76 ? N1 DG 16 E 1 ATOM 537 C C2 DG 12 . . C 1 59.468 49.308 -16.187 1 45.9 ? C2 DG 16 E 1 ATOM 538 N N2 DG 12 . . C 1 59.707 47.991 -16.545 1 48.7 ? N2 DG 16 E 1 ATOM 539 N N3 DG 12 . . C 1 60.156 50.259 -16.794 1 44.2 ? N3 DG 16 E 1 ATOM 540 C C4 DG 12 . . C 1 59.858 51.484 -16.35 1 46.58 ? C4 DG 16 E 1 ATOM 541 P P DA 13 . . C 1 63.219 54.667 -21.63 1 48.78 ? P DA 15 E 1 ATOM 542 O OP1 DA 13 . . C 1 64.491 54.334 -22.319 1 49.49 ? OP1 DA 15 E 1 ATOM 543 O OP2 DA 13 . . C 1 62.9 56.072 -21.368 1 47.04 ? OP2 DA 15 E 1 ATOM 544 O O5' DA 13 . . C 1 62.003 53.956 -22.388 1 50.35 ? O5' DA 15 E 1 ATOM 545 C C5' DA 13 . . C 1 62.193 52.587 -22.847 1 55 ? C5' DA 15 E 1 ATOM 546 C C4' DA 13 . . C 1 60.884 51.882 -23.146 1 54.07 ? C4' DA 15 E 1 ATOM 547 O O4' DA 13 . . C 1 60.057 51.856 -21.951 1 55 ? O4' DA 15 E 1 ATOM 548 C C3' DA 13 . . C 1 60.03 52.506 -24.249 1 55 ? C3' DA 15 E 1 ATOM 549 O O3' DA 13 . . C 1 59.366 51.441 -24.985 1 54.15 ? O3' DA 15 E 1 ATOM 550 C C2' DA 13 . . C 1 59.06 53.372 -23.439 1 55 ? C2' DA 15 E 1 ATOM 551 C C1' DA 13 . . C 1 58.828 52.537 -22.177 1 55 ? C1' DA 15 E 1 ATOM 552 N N9 DA 13 . . C 1 58.442 53.214 -20.916 1 55 ? N9 DA 15 E 1 ATOM 553 C C8 DA 13 . . C 1 58.819 54.415 -20.354 1 55 ? C8 DA 15 E 1 ATOM 554 N N7 DA 13 . . C 1 58.245 54.659 -19.183 1 55 ? N7 DA 15 E 1 ATOM 555 C C5 DA 13 . . C 1 57.441 53.549 -18.966 1 55 ? C5 DA 15 E 1 ATOM 556 C C6 DA 13 . . C 1 56.567 53.166 -17.897 1 55 ? C6 DA 15 E 1 ATOM 557 N N6 DA 13 . . C 1 56.336 53.876 -16.772 1 55 ? N6 DA 15 E 1 ATOM 558 N N1 DA 13 . . C 1 55.919 51.984 -18.024 1 51.06 ? N1 DA 15 E 1 ATOM 559 C C2 DA 13 . . C 1 56.134 51.243 -19.125 1 52.9 ? C2 DA 15 E 1 ATOM 560 N N3 DA 13 . . C 1 56.918 51.484 -20.17 1 54.93 ? N3 DA 15 E 1 ATOM 561 C C4 DA 13 . . C 1 57.548 52.658 -20.028 1 55 ? C4 DA 15 E 1 ATOM 562 P P DC 14 . . C 1 59.195 51.524 -26.604 1 55 ? P DC 14 E 1 ATOM 563 O OP1 DC 14 . . C 1 60.535 51.396 -27.248 1 55 ? OP1 DC 14 E 1 ATOM 564 O OP2 DC 14 . . C 1 58.305 52.667 -26.991 1 47.13 ? OP2 DC 14 E 1 ATOM 565 O O5' DC 14 . . C 1 58.337 50.217 -26.93 1 55 ? O5' DC 14 E 1 ATOM 566 C C5' DC 14 . . C 1 56.944 50.331 -27.221 1 55 ? C5' DC 14 E 1 ATOM 567 C C4' DC 14 . . C 1 56.087 49.951 -26.023 1 55 ? C4' DC 14 E 1 ATOM 568 O O4' DC 14 . . C 1 56.365 50.736 -24.811 1 55 ? O4' DC 14 E 1 ATOM 569 C C3' DC 14 . . C 1 54.592 50.189 -26.301 1 55 ? C3' DC 14 E 1 ATOM 570 O O3' DC 14 . . C 1 53.817 49.077 -26.83 1 55 ? O3' DC 14 E 1 ATOM 571 C C2' DC 14 . . C 1 54.029 50.72 -24.984 1 55 ? C2' DC 14 E 1 ATOM 572 C C1' DC 14 . . C 1 55.192 50.605 -23.992 1 55 ? C1' DC 14 E 1 ATOM 573 N N1 DC 14 . . C 1 55.148 51.659 -22.944 1 55 ? N1 DC 14 E 1 ATOM 574 C C2 DC 14 . . C 1 54.368 51.408 -21.78 1 52.47 ? C2 DC 14 E 1 ATOM 575 O O2 DC 14 . . C 1 53.796 50.317 -21.678 1 52.63 ? O2 DC 14 E 1 ATOM 576 N N3 DC 14 . . C 1 54.268 52.375 -20.795 1 55 ? N3 DC 14 E 1 ATOM 577 C C4 DC 14 . . C 1 54.927 53.543 -20.939 1 55 ? C4 DC 14 E 1 ATOM 578 N N4 DC 14 . . C 1 54.818 54.47 -19.936 1 54.4 ? N4 DC 14 E 1 ATOM 579 C C5 DC 14 . . C 1 55.733 53.817 -22.108 1 52.28 ? C5 DC 14 E 1 ATOM 580 C C6 DC 14 . . C 1 55.815 52.856 -23.074 1 51.39 ? C6 DC 14 E 1 ATOM 581 O O5' DA 1 . . B 2 47.624 63.612 -28.26 1 40.15 ? O5' DA 10 D 1 ATOM 582 C C5' DA 1 . . B 2 47.713 64.975 -27.773 1 41.23 ? C5' DA 10 D 1 ATOM 583 C C4' DA 1 . . B 2 46.511 65.414 -26.963 1 41.91 ? C4' DA 10 D 1 ATOM 584 O O4' DA 1 . . B 2 45.415 64.503 -27.278 1 34.07 ? O4' DA 10 D 1 ATOM 585 C C3' DA 1 . . B 2 46.73 65.371 -25.439 1 41.1 ? C3' DA 10 D 1 ATOM 586 O O3' DA 1 . . B 2 46.21 66.592 -24.792 1 47.1 ? O3' DA 10 D 1 ATOM 587 C C2' DA 1 . . B 2 45.982 64.101 -25.023 1 41.97 ? C2' DA 10 D 1 ATOM 588 C C1' DA 1 . . B 2 44.923 63.855 -26.101 1 38.41 ? C1' DA 10 D 1 ATOM 589 N N9 DA 1 . . B 2 44.675 62.435 -26.414 1 38.72 ? N9 DA 10 D 1 ATOM 590 C C8 DA 1 . . B 2 45.173 61.679 -27.472 1 40.02 ? C8 DA 10 D 1 ATOM 591 N N7 DA 1 . . B 2 44.754 60.422 -27.482 1 39.04 ? N7 DA 10 D 1 ATOM 592 C C5 DA 1 . . B 2 43.933 60.329 -26.356 1 40.81 ? C5 DA 10 D 1 ATOM 593 C C6 DA 1 . . B 2 43.157 59.246 -25.793 1 40.05 ? C6 DA 10 D 1 ATOM 594 N N6 DA 1 . . B 2 43.119 58.008 -26.271 1 40.66 ? N6 DA 10 D 1 ATOM 595 N N1 DA 1 . . B 2 42.421 59.506 -24.697 1 40.43 ? N1 DA 10 D 1 ATOM 596 C C2 DA 1 . . B 2 42.46 60.76 -24.175 1 41.52 ? C2 DA 10 D 1 ATOM 597 N N3 DA 1 . . B 2 43.15 61.851 -24.587 1 42.57 ? N3 DA 10 D 1 ATOM 598 C C4 DA 1 . . B 2 43.872 61.57 -25.689 1 42.7 ? C4 DA 10 D 1 ATOM 599 P P DT 2 . . B 2 46.893 67.211 -23.404 1 55 ? P DT 11 D 1 ATOM 600 O OP1 DT 2 . . B 2 46.017 68.337 -22.865 1 42.8 ? OP1 DT 11 D 1 ATOM 601 O OP2 DT 2 . . B 2 48.38 67.461 -23.583 1 51.84 ? OP2 DT 11 D 1 ATOM 602 O O5' DT 2 . . B 2 46.747 66.066 -22.299 1 53.94 ? O5' DT 11 D 1 ATOM 603 C C5' DT 2 . . B 2 45.46 65.552 -21.952 1 52.33 ? C5' DT 11 D 1 ATOM 604 C C4' DT 2 . . B 2 45.559 64.731 -20.697 1 44.09 ? C4' DT 11 D 1 ATOM 605 O O4' DT 2 . . B 2 45.421 63.329 -20.962 1 45.97 ? O4' DT 11 D 1 ATOM 606 C C3' DT 2 . . B 2 46.866 64.88 -19.959 1 46.39 ? C3' DT 11 D 1 ATOM 607 O O3' DT 2 . . B 2 46.407 64.961 -18.616 1 41.22 ? O3' DT 11 D 1 ATOM 608 C C2' DT 2 . . B 2 47.68 63.644 -20.388 1 40.78 ? C2' DT 11 D 1 ATOM 609 C C1' DT 2 . . B 2 46.633 62.582 -20.733 1 43.45 ? C1' DT 11 D 1 ATOM 610 N N1 DT 2 . . B 2 46.771 61.687 -21.943 1 38.73 ? N1 DT 11 D 1 ATOM 611 C C2 DT 2 . . B 2 45.775 60.732 -22.043 1 40.38 ? C2 DT 11 D 1 ATOM 612 O O2 DT 2 . . B 2 44.912 60.601 -21.21 1 45.18 ? O2 DT 11 D 1 ATOM 613 N N3 DT 2 . . B 2 45.812 59.921 -23.163 1 44.88 ? N3 DT 11 D 1 ATOM 614 C C4 DT 2 . . B 2 46.732 59.959 -24.189 1 48.9 ? C4 DT 11 D 1 ATOM 615 O O4 DT 2 . . B 2 46.609 59.153 -25.135 1 51.75 ? O4 DT 11 D 1 ATOM 616 C C5 DT 2 . . B 2 47.782 60.975 -24.031 1 50.82 ? C5 DT 11 D 1 ATOM 617 C C7 DT 2 . . B 2 48.832 61.097 -25.085 1 46.89 ? C7 DT 11 D 1 ATOM 618 C C6 DT 2 . . B 2 47.752 61.775 -22.92 1 48.86 ? C6 DT 11 D 1 ATOM 619 P P DA 3 . . B 2 47.427 65.166 -17.409 1 44.05 ? P DA 12 D 1 ATOM 620 O OP1 DA 3 . . B 2 46.773 66.296 -16.675 1 51.19 ? OP1 DA 12 D 1 ATOM 621 O OP2 DA 3 . . B 2 48.846 65.29 -17.819 1 39.32 ? OP2 DA 12 D 1 ATOM 622 O O5' DA 3 . . B 2 47.222 63.798 -16.631 1 41.66 ? O5' DA 12 D 1 ATOM 623 C C5' DA 3 . . B 2 45.897 63.395 -16.308 1 42.93 ? C5' DA 12 D 1 ATOM 624 C C4' DA 3 . . B 2 45.846 61.943 -15.907 1 40.3 ? C4' DA 12 D 1 ATOM 625 O O4' DA 3 . . B 2 46.015 61.104 -17.065 1 38.86 ? O4' DA 12 D 1 ATOM 626 C C3' DA 3 . . B 2 46.886 61.483 -14.878 1 36.09 ? C3' DA 12 D 1 ATOM 627 O O3' DA 3 . . B 2 46.159 60.565 -14.029 1 39.85 ? O3' DA 12 D 1 ATOM 628 C C2' DA 3 . . B 2 47.912 60.794 -15.755 1 29.38 ? C2' DA 12 D 1 ATOM 629 C C1' DA 3 . . B 2 46.982 60.146 -16.754 1 33.47 ? C1' DA 12 D 1 ATOM 630 N N9 DA 3 . . B 2 47.602 59.72 -17.989 1 37.85 ? N9 DA 12 D 1 ATOM 631 C C8 DA 3 . . B 2 48.522 60.341 -18.785 1 43.89 ? C8 DA 12 D 1 ATOM 632 N N7 DA 3 . . B 2 48.875 59.629 -19.823 1 41.94 ? N7 DA 12 D 1 ATOM 633 C C5 DA 3 . . B 2 48.122 58.462 -19.688 1 44.73 ? C5 DA 12 D 1 ATOM 634 C C6 DA 3 . . B 2 48.045 57.276 -20.442 1 50.44 ? C6 DA 12 D 1 ATOM 635 N N6 DA 3 . . B 2 48.771 57.045 -21.548 1 55 ? N6 DA 12 D 1 ATOM 636 N N1 DA 3 . . B 2 47.195 56.316 -20.021 1 43.24 ? N1 DA 12 D 1 ATOM 637 C C2 DA 3 . . B 2 46.503 56.525 -18.937 1 46.08 ? C2 DA 12 D 1 ATOM 638 N N3 DA 3 . . B 2 46.498 57.577 -18.141 1 48.18 ? N3 DA 12 D 1 ATOM 639 C C4 DA 3 . . B 2 47.339 58.519 -18.579 1 37.62 ? C4 DA 12 D 1 ATOM 640 P P DT 4 . . B 2 46.63 60.215 -12.517 1 37.63 ? P DT 13 D 1 ATOM 641 O OP1 DT 4 . . B 2 45.32 60.118 -11.796 1 40.97 ? OP1 DT 13 D 1 ATOM 642 O OP2 DT 4 . . B 2 47.701 61.144 -11.966 1 22.15 ? OP2 DT 13 D 1 ATOM 643 O O5' DT 4 . . B 2 47.057 58.681 -12.665 1 29.87 ? O5' DT 13 D 1 ATOM 644 C C5' DT 4 . . B 2 46.044 57.752 -13.089 1 23.04 ? C5' DT 13 D 1 ATOM 645 C C4' DT 4 . . B 2 46.589 56.352 -13.196 1 33.54 ? C4' DT 13 D 1 ATOM 646 O O4' DT 4 . . B 2 46.901 56.124 -14.582 1 27.11 ? O4' DT 13 D 1 ATOM 647 C C3' DT 4 . . B 2 47.851 56.097 -12.374 1 31.73 ? C3' DT 13 D 1 ATOM 648 O O3' DT 4 . . B 2 47.609 55.118 -11.307 1 32.77 ? O3' DT 13 D 1 ATOM 649 C C2' DT 4 . . B 2 48.917 55.748 -13.394 1 26.91 ? C2' DT 13 D 1 ATOM 650 C C1' DT 4 . . B 2 48.162 55.533 -14.709 1 37.09 ? C1' DT 13 D 1 ATOM 651 N N1 DT 4 . . B 2 48.866 56.08 -15.935 1 37.48 ? N1 DT 13 D 1 ATOM 652 C C2 DT 4 . . B 2 48.681 55.389 -17.089 1 36.31 ? C2 DT 13 D 1 ATOM 653 O O2 DT 4 . . B 2 47.917 54.437 -17.143 1 29.73 ? O2 DT 13 D 1 ATOM 654 N N3 DT 4 . . B 2 49.412 55.865 -18.187 1 39.84 ? N3 DT 13 D 1 ATOM 655 C C4 DT 4 . . B 2 50.278 56.982 -18.213 1 33.61 ? C4 DT 13 D 1 ATOM 656 O O4 DT 4 . . B 2 50.897 57.29 -19.284 1 29.75 ? O4 DT 13 D 1 ATOM 657 C C5 DT 4 . . B 2 50.371 57.686 -16.944 1 32.94 ? C5 DT 13 D 1 ATOM 658 C C7 DT 4 . . B 2 51.219 58.911 -16.841 1 30.73 ? C7 DT 13 D 1 ATOM 659 C C6 DT 4 . . B 2 49.678 57.204 -15.897 1 32.29 ? C6 DT 13 D 1 ATOM 660 P P DG 5 . . B 2 48.141 53.58 -11.406 1 34.52 ? P DG 14 D 1 ATOM 661 O OP1 DG 5 . . B 2 47.664 52.986 -10.144 1 43.03 ? OP1 DG 14 D 1 ATOM 662 O OP2 DG 5 . . B 2 49.567 53.367 -11.832 1 34.75 ? OP2 DG 14 D 1 ATOM 663 O O5' DG 5 . . B 2 47.186 52.961 -12.492 1 34.22 ? O5' DG 14 D 1 ATOM 664 C C5' DG 5 . . B 2 46.685 51.656 -12.361 1 20.6 ? C5' DG 14 D 1 ATOM 665 C C4' DG 5 . . B 2 47.259 50.79 -13.454 1 33.01 ? C4' DG 14 D 1 ATOM 666 O O4' DG 5 . . B 2 47.979 51.564 -14.462 1 35.41 ? O4' DG 14 D 1 ATOM 667 C C3' DG 5 . . B 2 48.234 49.764 -12.908 1 29.23 ? C3' DG 14 D 1 ATOM 668 O O3' DG 5 . . B 2 47.763 48.513 -13.393 1 35.76 ? O3' DG 14 D 1 ATOM 669 C C2' DG 5 . . B 2 49.564 50.178 -13.524 1 25.97 ? C2' DG 14 D 1 ATOM 670 C C1' DG 5 . . B 2 49.192 50.926 -14.789 1 28.17 ? C1' DG 14 D 1 ATOM 671 N N9 DG 5 . . B 2 50.184 51.952 -15.1 1 34.28 ? N9 DG 14 D 1 ATOM 672 C C8 DG 5 . . B 2 50.616 52.906 -14.226 1 34.34 ? C8 DG 14 D 1 ATOM 673 N N7 DG 5 . . B 2 51.52 53.693 -14.74 1 39.87 ? N7 DG 14 D 1 ATOM 674 C C5 DG 5 . . B 2 51.701 53.232 -16.042 1 35.52 ? C5 DG 14 D 1 ATOM 675 C C6 DG 5 . . B 2 52.591 53.677 -17.075 1 39.91 ? C6 DG 14 D 1 ATOM 676 O O6 DG 5 . . B 2 53.418 54.608 -17.053 1 55 ? O6 DG 14 D 1 ATOM 677 N N1 DG 5 . . B 2 52.481 52.928 -18.241 1 39.09 ? N1 DG 14 D 1 ATOM 678 C C2 DG 5 . . B 2 51.646 51.909 -18.417 1 44.38 ? C2 DG 14 D 1 ATOM 679 N N2 DG 5 . . B 2 51.727 51.366 -19.66 1 29.85 ? N2 DG 14 D 1 ATOM 680 N N3 DG 5 . . B 2 50.8 51.453 -17.458 1 45.72 ? N3 DG 14 D 1 ATOM 681 C C4 DG 5 . . B 2 50.888 52.17 -16.3 1 35.9 ? C4 DG 14 D 1 ATOM 682 P P DT 6 . . B 2 48.194 47.114 -12.7 1 35.88 ? P DT 15 D 1 ATOM 683 O OP1 DT 6 . . B 2 46.932 46.335 -12.89 1 37.64 ? OP1 DT 15 D 1 ATOM 684 O OP2 DT 6 . . B 2 48.824 47.131 -11.354 1 25.79 ? OP2 DT 15 D 1 ATOM 685 O O5' DT 6 . . B 2 49.325 46.567 -13.699 1 32.23 ? O5' DT 15 D 1 ATOM 686 C C5' DT 6 . . B 2 49.189 46.644 -15.134 1 31.46 ? C5' DT 15 D 1 ATOM 687 C C4' DT 6 . . B 2 50.328 45.904 -15.799 1 34.61 ? C4' DT 15 D 1 ATOM 688 O O4' DT 6 . . B 2 51.295 46.824 -16.398 1 25.68 ? O4' DT 15 D 1 ATOM 689 C C3' DT 6 . . B 2 51.103 45.072 -14.788 1 31.64 ? C3' DT 15 D 1 ATOM 690 O O3' DT 6 . . B 2 51.522 43.854 -15.422 1 40.68 ? O3' DT 15 D 1 ATOM 691 C C2' DT 6 . . B 2 52.257 45.992 -14.432 1 32.75 ? C2' DT 15 D 1 ATOM 692 C C1' DT 6 . . B 2 52.526 46.775 -15.722 1 28.85 ? C1' DT 15 D 1 ATOM 693 N N1 DT 6 . . B 2 53.037 48.171 -15.524 1 30.96 ? N1 DT 15 D 1 ATOM 694 C C2 DT 6 . . B 2 53.943 48.681 -16.421 1 32.87 ? C2 DT 15 D 1 ATOM 695 O O2 DT 6 . . B 2 54.319 48.061 -17.399 1 35.12 ? O2 DT 15 D 1 ATOM 696 N N3 DT 6 . . B 2 54.391 49.968 -16.132 1 30.06 ? N3 DT 15 D 1 ATOM 697 C C4 DT 6 . . B 2 54 50.779 -15.053 1 34.39 ? C4 DT 15 D 1 ATOM 698 O O4 DT 6 . . B 2 54.48 51.93 -14.885 1 32.34 ? O4 DT 15 D 1 ATOM 699 C C5 DT 6 . . B 2 53.046 50.202 -14.198 1 29.25 ? C5 DT 15 D 1 ATOM 700 C C7 DT 6 . . B 2 52.557 51.028 -13.072 1 23.55 ? C7 DT 15 D 1 ATOM 701 C C6 DT 6 . . B 2 52.619 48.941 -14.45 1 36.88 ? C6 DT 15 D 1 ATOM 702 P P DC 7 . . B 2 51.886 42.548 -14.537 1 47.56 ? P DC 16 D 1 ATOM 703 O OP1 DC 7 . . B 2 50.93 41.546 -15.049 1 52.01 ? OP1 DC 16 D 1 ATOM 704 O OP2 DC 7 . . B 2 51.911 42.85 -13.066 1 39.57 ? OP2 DC 16 D 1 ATOM 705 O O5' DC 7 . . B 2 53.354 42.173 -15.069 1 43.85 ? O5' DC 16 D 1 ATOM 706 C C5' DC 7 . . B 2 53.968 43.038 -16.048 1 45.5 ? C5' DC 16 D 1 ATOM 707 C C4' DC 7 . . B 2 55.329 42.566 -16.521 1 41.4 ? C4' DC 16 D 1 ATOM 708 O O4' DC 7 . . B 2 55.842 43.779 -17.142 1 40.11 ? O4' DC 16 D 1 ATOM 709 C C3' DC 7 . . B 2 56.379 42.159 -15.469 1 42.83 ? C3' DC 16 D 1 ATOM 710 O O3' DC 7 . . B 2 56.617 40.705 -15.443 1 50.5 ? O3' DC 16 D 1 ATOM 711 C C2' DC 7 . . B 2 57.626 42.945 -15.872 1 43.83 ? C2' DC 16 D 1 ATOM 712 C C1' DC 7 . . B 2 57.063 44.199 -16.542 1 43.62 ? C1' DC 16 D 1 ATOM 713 N N1 DC 7 . . B 2 56.781 45.377 -15.651 1 48.11 ? N1 DC 16 D 1 ATOM 714 C C2 DC 7 . . B 2 56.961 46.695 -16.157 1 49.75 ? C2 DC 16 D 1 ATOM 715 O O2 DC 7 . . B 2 57.343 46.843 -17.334 1 52.85 ? O2 DC 16 D 1 ATOM 716 N N3 DC 7 . . B 2 56.705 47.765 -15.344 1 47.43 ? N3 DC 16 D 1 ATOM 717 C C4 DC 7 . . B 2 56.288 47.569 -14.094 1 47.79 ? C4 DC 16 D 1 ATOM 718 N N4 DC 7 . . B 2 56.049 48.633 -13.353 1 48.62 ? N4 DC 16 D 1 ATOM 719 C C5 DC 7 . . B 2 56.097 46.262 -13.551 1 48.58 ? C5 DC 16 D 1 ATOM 720 C C6 DC 7 . . B 2 56.351 45.207 -14.352 1 47.19 ? C6 DC 16 D 1 ATOM 721 P P DA 8 . . B 2 57.265 39.99 -14.116 1 50.88 ? P DA 17 D 1 ATOM 722 O OP1 DA 8 . . B 2 57.14 38.503 -14.12 1 52.42 ? OP1 DA 17 D 1 ATOM 723 O OP2 DA 8 . . B 2 56.8 40.755 -12.911 1 53.33 ? OP2 DA 17 D 1 ATOM 724 O O5' DA 8 . . B 2 58.823 40.25 -14.254 1 47.97 ? O5' DA 17 D 1 ATOM 725 C C5' DA 8 . . B 2 59.486 40.108 -15.506 1 50.6 ? C5' DA 17 D 1 ATOM 726 C C4' DA 8 . . B 2 60.971 40.244 -15.279 1 54.94 ? C4' DA 17 D 1 ATOM 727 O O4' DA 8 . . B 2 61.309 41.644 -15.121 1 53.71 ? O4' DA 17 D 1 ATOM 728 C C3' DA 8 . . B 2 61.36 39.544 -13.981 1 51.07 ? C3' DA 17 D 1 ATOM 729 O O3' DA 8 . . B 2 62.073 38.361 -14.358 1 55 ? O3' DA 17 D 1 ATOM 730 C C2' DA 8 . . B 2 62.175 40.569 -13.204 1 47.55 ? C2' DA 17 D 1 ATOM 731 C C1' DA 8 . . B 2 61.807 41.915 -13.816 1 50.35 ? C1' DA 17 D 1 ATOM 732 N N9 DA 8 . . B 2 60.813 42.765 -13.133 1 53.31 ? N9 DA 17 D 1 ATOM 733 C C8 DA 8 . . B 2 59.602 42.451 -12.564 1 51.71 ? C8 DA 17 D 1 ATOM 734 N N7 DA 8 . . B 2 58.974 43.49 -12.051 1 48.2 ? N7 DA 17 D 1 ATOM 735 C C5 DA 8 . . B 2 59.828 44.558 -12.296 1 49.79 ? C5 DA 17 D 1 ATOM 736 C C6 DA 8 . . B 2 59.745 45.973 -12.026 1 48.14 ? C6 DA 17 D 1 ATOM 737 N N6 DA 8 . . B 2 58.717 46.617 -11.406 1 53.16 ? N6 DA 17 D 1 ATOM 738 N N1 DA 8 . . B 2 60.784 46.73 -12.432 1 50.75 ? N1 DA 17 D 1 ATOM 739 C C2 DA 8 . . B 2 61.818 46.14 -13.058 1 55 ? C2 DA 17 D 1 ATOM 740 N N3 DA 8 . . B 2 62.003 44.864 -13.366 1 55 ? N3 DA 17 D 1 ATOM 741 C C4 DA 8 . . B 2 60.967 44.12 -12.956 1 53.56 ? C4 DA 17 D 1 ATOM 742 P P DC 9 . . B 2 62.881 37.531 -13.257 1 55 ? P DC 18 D 1 ATOM 743 O OP1 DC 9 . . B 2 63.806 36.569 -13.918 1 55 ? OP1 DC 18 D 1 ATOM 744 O OP2 DC 9 . . B 2 61.792 37.023 -12.363 1 55 ? OP2 DC 18 D 1 ATOM 745 O O5' DC 9 . . B 2 63.725 38.668 -12.481 1 55 ? O5' DC 18 D 1 ATOM 746 C C5' DC 9 . . B 2 64.72 39.484 -13.16 1 55 ? C5' DC 18 D 1 ATOM 747 C C4' DC 9 . . B 2 65.301 40.571 -12.257 1 55 ? C4' DC 18 D 1 ATOM 748 O O4' DC 9 . . B 2 64.345 41.579 -11.831 1 55 ? O4' DC 18 D 1 ATOM 749 C C3' DC 9 . . B 2 66.076 40.169 -10.994 1 55 ? C3' DC 18 D 1 ATOM 750 O O3' DC 9 . . B 2 67.376 40.771 -11.129 1 55 ? O3' DC 18 D 1 ATOM 751 C C2' DC 9 . . B 2 65.303 40.845 -9.857 1 51.99 ? C2' DC 18 D 1 ATOM 752 C C1' DC 9 . . B 2 64.743 42.076 -10.55 1 55 ? C1' DC 18 D 1 ATOM 753 N N1 DC 9 . . B 2 63.562 42.707 -9.91 1 55 ? N1 DC 18 D 1 ATOM 754 C C2 DC 9 . . B 2 63.568 44.106 -9.608 1 51.8 ? C2 DC 18 D 1 ATOM 755 O O2 DC 9 . . B 2 64.563 44.8 -9.87 1 52.18 ? O2 DC 18 D 1 ATOM 756 N N3 DC 9 . . B 2 62.487 44.665 -9.035 1 49.03 ? N3 DC 18 D 1 ATOM 757 C C4 DC 9 . . B 2 61.425 43.911 -8.75 1 55 ? C4 DC 18 D 1 ATOM 758 N N4 DC 9 . . B 2 60.38 44.507 -8.169 1 55 ? N4 DC 18 D 1 ATOM 759 C C5 DC 9 . . B 2 61.388 42.509 -9.043 1 54.12 ? C5 DC 18 D 1 ATOM 760 C C6 DC 9 . . B 2 62.465 41.955 -9.613 1 53.62 ? C6 DC 18 D 1 ATOM 761 P P DA 10 . . B 2 68.687 40.114 -10.431 1 55 ? P DA 19 D 1 ATOM 762 O OP1 DA 10 . . B 2 69.5 39.617 -11.583 1 55 ? OP1 DA 19 D 1 ATOM 763 O OP2 DA 10 . . B 2 68.295 39.146 -9.339 1 55 ? OP2 DA 19 D 1 ATOM 764 O O5' DA 10 . . B 2 69.436 41.395 -9.753 1 55 ? O5' DA 19 D 1 ATOM 765 C C5' DA 10 . . B 2 70.018 42.508 -10.539 1 55 ? C5' DA 19 D 1 ATOM 766 C C4' DA 10 . . B 2 70.291 43.743 -9.682 1 51.18 ? C4' DA 19 D 1 ATOM 767 O O4' DA 10 . . B 2 69.052 44.281 -9.155 1 50.47 ? O4' DA 19 D 1 ATOM 768 C C3' DA 10 . . B 2 71.18 43.592 -8.442 1 53.79 ? C3' DA 19 D 1 ATOM 769 O O3' DA 10 . . B 2 71.855 44.86 -8.195 1 50.52 ? O3' DA 19 D 1 ATOM 770 C C2' DA 10 . . B 2 70.168 43.222 -7.356 1 45.35 ? C2' DA 19 D 1 ATOM 771 C C1' DA 10 . . B 2 68.963 44.086 -7.718 1 47.95 ? C1' DA 19 D 1 ATOM 772 N N9 DA 10 . . B 2 67.6 43.579 -7.403 1 47.99 ? N9 DA 19 D 1 ATOM 773 C C8 DA 10 . . B 2 67.112 42.28 -7.331 1 43.37 ? C8 DA 19 D 1 ATOM 774 N N7 DA 10 . . B 2 65.819 42.211 -7.053 1 42.86 ? N7 DA 19 D 1 ATOM 775 C C5 DA 10 . . B 2 65.434 43.543 -6.932 1 46.5 ? C5 DA 19 D 1 ATOM 776 C C6 DA 10 . . B 2 64.194 44.152 -6.688 1 43.94 ? C6 DA 19 D 1 ATOM 777 N N6 DA 10 . . B 2 63.06 43.485 -6.494 1 46 ? N6 DA 19 D 1 ATOM 778 N N1 DA 10 . . B 2 64.149 45.503 -6.651 1 47.67 ? N1 DA 19 D 1 ATOM 779 C C2 DA 10 . . B 2 65.282 46.199 -6.845 1 46.77 ? C2 DA 19 D 1 ATOM 780 N N3 DA 10 . . B 2 66.496 45.75 -7.088 1 55 ? N3 DA 19 D 1 ATOM 781 C C4 DA 10 . . B 2 66.513 44.396 -7.127 1 51 ? C4 DA 19 D 1 ATOM 782 P P DC 11 . . B 2 71.782 45.583 -6.725 1 55 ? P DC 20 D 1 ATOM 783 O OP1 DC 11 . . B 2 72.849 46.633 -6.709 1 50.91 ? OP1 DC 20 D 1 ATOM 784 O OP2 DC 11 . . B 2 71.733 44.569 -5.607 1 54.46 ? OP2 DC 20 D 1 ATOM 785 O O5' DC 11 . . B 2 70.374 46.362 -6.683 1 54.73 ? O5' DC 20 D 1 ATOM 786 C C5' DC 11 . . B 2 70.238 47.71 -7.197 1 54.18 ? C5' DC 20 D 1 ATOM 787 C C4' DC 11 . . B 2 69.47 48.622 -6.247 1 55 ? C4' DC 20 D 1 ATOM 788 O O4' DC 11 . . B 2 68.151 48.087 -5.925 1 55 ? O4' DC 20 D 1 ATOM 789 C C3' DC 11 . . B 2 70.163 48.947 -4.917 1 55 ? C3' DC 20 D 1 ATOM 790 O O3' DC 11 . . B 2 70.024 50.339 -4.587 1 55 ? O3' DC 20 D 1 ATOM 791 C C2' DC 11 . . B 2 69.41 48.117 -3.899 1 55 ? C2' DC 20 D 1 ATOM 792 C C1' DC 11 . . B 2 68.015 47.916 -4.509 1 55 ? C1' DC 20 D 1 ATOM 793 N N1 DC 11 . . B 2 67.541 46.535 -4.23 1 55 ? N1 DC 20 D 1 ATOM 794 C C2 DC 11 . . B 2 66.58 46.357 -3.257 1 54.91 ? C2 DC 20 D 1 ATOM 795 O O2 DC 11 . . B 2 66.142 47.354 -2.675 1 54.11 ? O2 DC 20 D 1 ATOM 796 N N3 DC 11 . . B 2 66.146 45.093 -2.962 1 53.87 ? N3 DC 20 D 1 ATOM 797 C C4 DC 11 . . B 2 66.654 44.033 -3.611 1 52.79 ? C4 DC 20 D 1 ATOM 798 N N4 DC 11 . . B 2 66.201 42.805 -3.284 1 46.47 ? N4 DC 20 D 1 ATOM 799 C C5 DC 11 . . B 2 67.639 44.185 -4.619 1 53.77 ? C5 DC 20 D 1 ATOM 800 C C6 DC 11 . . B 2 68.05 45.443 -4.9 1 55 ? C6 DC 20 D 1 ATOM 801 P P DT 12 . . B 2 71.349 51.237 -4.34 1 55 ? P DT 21 D 1 ATOM 802 O OP1 DT 12 . . B 2 71.08 52.675 -4.656 1 55 ? OP1 DT 21 D 1 ATOM 803 O OP2 DT 12 . . B 2 72.436 50.523 -5.06 1 55 ? OP2 DT 21 D 1 ATOM 804 O O5' DT 12 . . B 2 71.581 51.181 -2.754 1 55 ? O5' DT 21 D 1 ATOM 805 C C5' DT 12 . . B 2 70.648 50.509 -1.877 1 55 ? C5' DT 21 D 1 ATOM 806 C C4' DT 12 . . B 2 69.353 51.288 -1.725 1 53.47 ? C4' DT 21 D 1 ATOM 807 O O4' DT 12 . . B 2 68.269 50.356 -1.985 1 45.29 ? O4' DT 21 D 1 ATOM 808 C C3' DT 12 . . B 2 69.132 51.821 -0.294 1 50.57 ? C3' DT 21 D 1 ATOM 809 O O3' DT 12 . . B 2 68.418 53.056 -0.162 1 48.03 ? O3' DT 21 D 1 ATOM 810 C C2' DT 12 . . B 2 68.217 50.815 0.36 1 44.89 ? C2' DT 21 D 1 ATOM 811 C C1' DT 12 . . B 2 67.47 50.164 -0.793 1 52.73 ? C1' DT 21 D 1 ATOM 812 N N1 DT 12 . . B 2 67.497 48.771 -0.422 1 51.45 ? N1 DT 21 D 1 ATOM 813 C C2 DT 12 . . B 2 66.672 48.363 0.611 1 54.31 ? C2 DT 21 D 1 ATOM 814 O O2 DT 12 . . B 2 65.925 49.113 1.192 1 52.35 ? O2 DT 21 D 1 ATOM 815 N N3 DT 12 . . B 2 66.763 47.051 0.943 1 53.29 ? N3 DT 21 D 1 ATOM 816 C C4 DT 12 . . B 2 67.578 46.118 0.362 1 55 ? C4 DT 21 D 1 ATOM 817 O O4 DT 12 . . B 2 67.545 44.972 0.776 1 52.9 ? O4 DT 21 D 1 ATOM 818 C C5 DT 12 . . B 2 68.436 46.62 -0.742 1 55 ? C5 DT 21 D 1 ATOM 819 C C7 DT 12 . . B 2 69.384 45.692 -1.451 1 55 ? C7 DT 21 D 1 ATOM 820 C C6 DT 12 . . B 2 68.333 47.908 -1.067 1 55 ? C6 DT 21 D 1 ATOM 821 P P DT 13 . . B 2 68.253 53.679 1.316 1 49.59 ? P DT 22 D 1 ATOM 822 O OP1 DT 13 . . B 2 68.957 54.996 1.229 1 53.2 ? OP1 DT 22 D 1 ATOM 823 O OP2 DT 13 . . B 2 68.737 52.641 2.294 1 52.51 ? OP2 DT 22 D 1 ATOM 824 O O5' DT 13 . . B 2 66.702 53.944 1.661 1 45.11 ? O5' DT 22 D 1 ATOM 825 C C5' DT 13 . . B 2 65.685 52.982 1.408 1 43.34 ? C5' DT 22 D 1 ATOM 826 C C4' DT 13 . . B 2 65.109 52.358 2.669 1 37.37 ? C4' DT 22 D 1 ATOM 827 O O4' DT 13 . . B 2 65.516 50.978 2.621 1 47.19 ? O4' DT 22 D 1 ATOM 828 C C3' DT 13 . . B 2 65.387 52.816 4.118 1 36.43 ? C3' DT 22 D 1 ATOM 829 O O3' DT 13 . . B 2 64.163 52.776 4.859 1 28.16 ? O3' DT 22 D 1 ATOM 830 C C2' DT 13 . . B 2 66.218 51.675 4.691 1 41.19 ? C2' DT 22 D 1 ATOM 831 C C1' DT 13 . . B 2 65.635 50.506 3.941 1 46.69 ? C1' DT 22 D 1 ATOM 832 N N1 DT 13 . . B 2 66.456 49.288 3.912 1 47.59 ? N1 DT 22 D 1 ATOM 833 C C2 DT 13 . . B 2 65.896 48.14 4.438 1 45.6 ? C2 DT 22 D 1 ATOM 834 O O2 DT 13 . . B 2 64.774 48.11 4.905 1 41.73 ? O2 DT 22 D 1 ATOM 835 N N3 DT 13 . . B 2 66.697 47.032 4.397 1 41.54 ? N3 DT 22 D 1 ATOM 836 C C4 DT 13 . . B 2 67.978 46.954 3.893 1 44.41 ? C4 DT 22 D 1 ATOM 837 O O4 DT 13 . . B 2 68.587 45.869 3.937 1 37.35 ? O4 DT 22 D 1 ATOM 838 C C5 DT 13 . . B 2 68.506 48.214 3.342 1 49.96 ? C5 DT 22 D 1 ATOM 839 C C7 DT 13 . . B 2 69.886 48.243 2.759 1 44.67 ? C7 DT 22 D 1 ATOM 840 C C6 DT 13 . . B 2 67.723 49.298 3.384 1 46.06 ? C6 DT 22 D 1 ATOM 841 P P DT 14 . . B 2 64.136 53.102 6.438 1 30.14 ? P DT 23 D 1 ATOM 842 O OP1 DT 14 . . B 2 63.002 53.996 6.721 1 33.73 ? OP1 DT 23 D 1 ATOM 843 O OP2 DT 14 . . B 2 65.479 53.374 7.043 1 26.43 ? OP2 DT 23 D 1 ATOM 844 O O5' DT 14 . . B 2 63.574 51.803 7.119 1 32.66 ? O5' DT 23 D 1 ATOM 845 C C5' DT 14 . . B 2 62.265 51.408 6.852 1 27.71 ? C5' DT 23 D 1 ATOM 846 C C4' DT 14 . . B 2 62.073 50.019 7.381 1 29.7 ? C4' DT 23 D 1 ATOM 847 O O4' DT 14 . . B 2 63.121 49.183 6.843 1 27.87 ? O4' DT 23 D 1 ATOM 848 C C3' DT 14 . . B 2 62.231 49.961 8.896 1 29.01 ? C3' DT 23 D 1 ATOM 849 O O3' DT 14 . . B 2 61.095 49.263 9.374 1 28.89 ? O3' DT 23 D 1 ATOM 850 C C2' DT 14 . . B 2 63.515 49.178 9.113 1 25.76 ? C2' DT 23 D 1 ATOM 851 C C1' DT 14 . . B 2 63.553 48.33 7.869 1 28.79 ? C1' DT 23 D 1 ATOM 852 N N1 DT 14 . . B 2 64.885 47.842 7.529 1 23.69 ? N1 DT 23 D 1 ATOM 853 C C2 DT 14 . . B 2 65.082 46.487 7.441 1 25.02 ? C2 DT 23 D 1 ATOM 854 O O2 DT 14 . . B 2 64.187 45.652 7.618 1 21.8 ? O2 DT 23 D 1 ATOM 855 N N3 DT 14 . . B 2 66.342 46.121 7.152 1 13.78 ? N3 DT 23 D 1 ATOM 856 C C4 DT 14 . . B 2 67.397 46.933 6.966 1 25.71 ? C4 DT 23 D 1 ATOM 857 O O4 DT 14 . . B 2 68.498 46.449 6.756 1 21.25 ? O4 DT 23 D 1 ATOM 858 C C5 DT 14 . . B 2 67.123 48.343 7.05 1 29.34 ? C5 DT 23 D 1 ATOM 859 C C7 DT 14 . . B 2 68.238 49.322 6.829 1 27.25 ? C7 DT 23 D 1 ATOM 860 C C6 DT 14 . . B 2 65.889 48.719 7.324 1 27.44 ? C6 DT 23 D 1 ATOM 861 P P DT 15 . . B 2 60.906 48.976 10.95 1 45.19 ? P DT 24 D 1 ATOM 862 O OP1 DT 15 . . B 2 59.441 49.265 11.231 1 39.14 ? OP1 DT 24 D 1 ATOM 863 O OP2 DT 15 . . B 2 61.973 49.682 11.755 1 35.46 ? OP2 DT 24 D 1 ATOM 864 O O5' DT 15 . . B 2 61.155 47.4 11.043 1 41.5 ? O5' DT 24 D 1 ATOM 865 C C5' DT 15 . . B 2 60.261 46.509 10.396 1 47.88 ? C5' DT 24 D 1 ATOM 866 C C4' DT 15 . . B 2 60.825 45.111 10.372 1 47.86 ? C4' DT 24 D 1 ATOM 867 O O4' DT 15 . . B 2 62.109 45.167 9.716 1 52.37 ? O4' DT 24 D 1 ATOM 868 C C3' DT 15 . . B 2 61.119 44.541 11.751 1 46.21 ? C3' DT 24 D 1 ATOM 869 O O3' DT 15 . . B 2 59.989 43.851 12.28 1 40.45 ? O3' DT 24 D 1 ATOM 870 C C2' DT 15 . . B 2 62.247 43.566 11.481 1 48.38 ? C2' DT 24 D 1 ATOM 871 C C1' DT 15 . . B 2 62.933 44.136 10.258 1 48.35 ? C1' DT 24 D 1 ATOM 872 N N1 DT 15 . . B 2 64.276 44.682 10.479 1 44.35 ? N1 DT 24 D 1 ATOM 873 C C2 DT 15 . . B 2 65.343 43.799 10.361 1 46.14 ? C2 DT 24 D 1 ATOM 874 O O2 DT 15 . . B 2 65.233 42.588 10.132 1 43.07 ? O2 DT 24 D 1 ATOM 875 N N3 DT 15 . . B 2 66.555 44.381 10.526 1 49.95 ? N3 DT 24 D 1 ATOM 876 C C4 DT 15 . . B 2 66.807 45.733 10.814 1 42.83 ? C4 DT 24 D 1 ATOM 877 O O4 DT 15 . . B 2 67.958 46.144 10.939 1 37.01 ? O4 DT 24 D 1 ATOM 878 C C5 DT 15 . . B 2 65.681 46.569 10.948 1 50.44 ? C5 DT 24 D 1 ATOM 879 C C7 DT 15 . . B 2 65.917 48.008 11.275 1 46.54 ? C7 DT 24 D 1 ATOM 880 C C6 DT 15 . . B 2 64.472 46.018 10.774 1 55 ? C6 DT 24 D 1 ATOM 881 P P DC 16 . . B 2 59.823 43.757 13.862 1 45.23 ? P DC 25 D 1 ATOM 882 O OP1 DC 16 . . B 2 58.552 43.027 14.152 1 51.17 ? OP1 DC 25 D 1 ATOM 883 O OP2 DC 16 . . B 2 60.052 45.094 14.466 1 55 ? OP2 DC 25 D 1 ATOM 884 O O5' DC 16 . . B 2 61.082 42.915 14.316 1 43.4 ? O5' DC 25 D 1 ATOM 885 C C5' DC 16 . . B 2 61.259 41.597 13.863 1 44.9 ? C5' DC 25 D 1 ATOM 886 C C4' DC 16 . . B 2 62.596 41.073 14.327 1 48.98 ? C4' DC 25 D 1 ATOM 887 O O4' DC 16 . . B 2 63.644 41.993 13.944 1 49.36 ? O4' DC 25 D 1 ATOM 888 C C3' DC 16 . . B 2 62.752 40.851 15.838 1 55 ? C3' DC 25 D 1 ATOM 889 O O3' DC 16 . . B 2 63.248 39.495 16.003 1 55 ? O3' DC 25 D 1 ATOM 890 C C2' DC 16 . . B 2 63.778 41.91 16.252 1 49 ? C2' DC 25 D 1 ATOM 891 C C1' DC 16 . . B 2 64.6 42.047 14.978 1 48.81 ? C1' DC 25 D 1 ATOM 892 N N1 DC 16 . . B 2 65.363 43.291 14.797 1 48.4 ? N1 DC 25 D 1 ATOM 893 C C2 DC 16 . . B 2 66.62 43.227 14.136 1 46.96 ? C2 DC 25 D 1 ATOM 894 O O2 DC 16 . . B 2 67.067 42.118 13.721 1 41.01 ? O2 DC 25 D 1 ATOM 895 N N3 DC 16 . . B 2 67.318 44.357 13.966 1 45.61 ? N3 DC 25 D 1 ATOM 896 C C4 DC 16 . . B 2 66.806 45.518 14.418 1 45.62 ? C4 DC 25 D 1 ATOM 897 N N4 DC 16 . . B 2 67.531 46.619 14.21 1 40.43 ? N4 DC 25 D 1 ATOM 898 C C5 DC 16 . . B 2 65.551 45.599 15.087 1 45.76 ? C5 DC 25 D 1 ATOM 899 C C6 DC 16 . . B 2 64.873 44.484 15.253 1 42.16 ? C6 DC 25 D 1 ATOM 900 P P DG 17 . . B 2 62.654 38.505 17.163 1 49.77 ? P DG 26 D 1 ATOM 901 O OP1 DG 17 . . B 2 61.433 37.732 16.764 1 52.71 ? OP1 DG 26 D 1 ATOM 902 O OP2 DG 17 . . B 2 62.61 39.303 18.437 1 55 ? OP2 DG 26 D 1 ATOM 903 O O5' DG 17 . . B 2 63.794 37.398 17.153 1 47.44 ? O5' DG 26 D 1 ATOM 904 C C5' DG 17 . . B 2 64.187 36.792 15.925 1 42.09 ? C5' DG 26 D 1 ATOM 905 C C4' DG 17 . . B 2 65.614 36.362 16.046 1 43.6 ? C4' DG 26 D 1 ATOM 906 O O4' DG 17 . . B 2 66.473 37.546 16.005 1 51.4 ? O4' DG 26 D 1 ATOM 907 C C3' DG 17 . . B 2 65.827 35.763 17.424 1 43.5 ? C3' DG 26 D 1 ATOM 908 O O3' DG 17 . . B 2 66.828 34.741 17.32 1 52.09 ? O3' DG 26 D 1 ATOM 909 C C2' DG 17 . . B 2 66.255 36.976 18.265 1 47.87 ? C2' DG 26 D 1 ATOM 910 C C1' DG 17 . . B 2 67.109 37.773 17.286 1 48.54 ? C1' DG 26 D 1 ATOM 911 N N9 DG 17 . . B 2 67.25 39.228 17.427 1 38.12 ? N9 DG 26 D 1 ATOM 912 C C8 DG 17 . . B 2 66.246 40.14 17.64 1 43.8 ? C8 DG 26 D 1 ATOM 913 N N7 DG 17 . . B 2 66.661 41.38 17.642 1 36.92 ? N7 DG 26 D 1 ATOM 914 C C5 DG 17 . . B 2 68.033 41.284 17.435 1 41.01 ? C5 DG 26 D 1 ATOM 915 C C6 DG 17 . . B 2 69.063 42.328 17.27 1 44.75 ? C6 DG 26 D 1 ATOM 916 O O6 DG 17 . . B 2 68.95 43.573 17.314 1 47.53 ? O6 DG 26 D 1 ATOM 917 N N1 DG 17 . . B 2 70.312 41.778 17.032 1 43.5 ? N1 DG 26 D 1 ATOM 918 C C2 DG 17 . . B 2 70.57 40.445 16.958 1 42.91 ? C2 DG 26 D 1 ATOM 919 N N2 DG 17 . . B 2 71.853 40.155 16.729 1 53.81 ? N2 DG 26 D 1 ATOM 920 N N3 DG 17 . . B 2 69.652 39.471 17.097 1 35.37 ? N3 DG 26 D 1 ATOM 921 C C4 DG 17 . . B 2 68.418 39.958 17.325 1 36.11 ? C4 DG 26 D 1 ATOM 922 O O5' DA 1 . . D 2 52.196 46.541 -24.451 1 31.3 ? O5' DA 13 F 1 ATOM 923 C C5' DA 1 . . D 2 51.581 46.001 -23.228 1 41.3 ? C5' DA 13 F 1 ATOM 924 C C4' DA 1 . . D 2 50.321 46.697 -22.75 1 42.45 ? C4' DA 13 F 1 ATOM 925 O O4' DA 1 . . D 2 50.662 47.98 -22.131 1 45.17 ? O4' DA 13 F 1 ATOM 926 C C3' DA 1 . . D 2 49.321 47.004 -23.875 1 44.98 ? C3' DA 13 F 1 ATOM 927 O O3' DA 1 . . D 2 48.046 46.436 -23.524 1 46.35 ? O3' DA 13 F 1 ATOM 928 C C2' DA 1 . . D 2 49.338 48.533 -23.993 1 35.4 ? C2' DA 13 F 1 ATOM 929 C C1' DA 1 . . D 2 49.751 48.987 -22.598 1 38.85 ? C1' DA 13 F 1 ATOM 930 N N9 DA 1 . . D 2 50.387 50.318 -22.455 1 38.98 ? N9 DA 13 F 1 ATOM 931 C C8 DA 1 . . D 2 51.613 50.722 -22.895 1 40.38 ? C8 DA 13 F 1 ATOM 932 N N7 DA 1 . . D 2 51.899 51.977 -22.596 1 42.52 ? N7 DA 13 F 1 ATOM 933 C C5 DA 1 . . D 2 50.785 52.437 -21.92 1 40.69 ? C5 DA 13 F 1 ATOM 934 C C6 DA 1 . . D 2 50.474 53.682 -21.298 1 37.34 ? C6 DA 13 F 1 ATOM 935 N N6 DA 1 . . D 2 51.265 54.771 -21.281 1 31.64 ? N6 DA 13 F 1 ATOM 936 N N1 DA 1 . . D 2 49.295 53.785 -20.671 1 36.19 ? N1 DA 13 F 1 ATOM 937 C C2 DA 1 . . D 2 48.483 52.726 -20.664 1 31.26 ? C2 DA 13 F 1 ATOM 938 N N3 DA 1 . . D 2 48.648 51.525 -21.195 1 36.31 ? N3 DA 13 F 1 ATOM 939 C C4 DA 1 . . D 2 49.837 51.433 -21.821 1 42.68 ? C4 DA 13 F 1 ATOM 940 P P DT 2 . . D 2 46.728 46.691 -24.46 1 55 ? P DT 12 F 1 ATOM 941 O OP1 DT 2 . . D 2 45.971 45.42 -24.764 1 53.9 ? OP1 DT 12 F 1 ATOM 942 O OP2 DT 2 . . D 2 47.107 47.604 -25.59 1 52.04 ? OP2 DT 12 F 1 ATOM 943 O O5' DT 2 . . D 2 45.732 47.449 -23.461 1 55 ? O5' DT 12 F 1 ATOM 944 C C5' DT 2 . . D 2 46.145 47.837 -22.12 1 55 ? C5' DT 12 F 1 ATOM 945 C C4' DT 2 . . D 2 45.278 48.98 -21.632 1 52.68 ? C4' DT 12 F 1 ATOM 946 O O4' DT 2 . . D 2 46.029 50.159 -21.256 1 49.1 ? O4' DT 12 F 1 ATOM 947 C C3' DT 2 . . D 2 44.387 49.439 -22.765 1 51.1 ? C3' DT 12 F 1 ATOM 948 O O3' DT 2 . . D 2 43.335 48.484 -22.774 1 45.01 ? O3' DT 12 F 1 ATOM 949 C C2' DT 2 . . D 2 44.076 50.889 -22.424 1 46.07 ? C2' DT 12 F 1 ATOM 950 C C1' DT 2 . . D 2 45.256 51.319 -21.546 1 47.38 ? C1' DT 12 F 1 ATOM 951 N N1 DT 2 . . D 2 46.145 52.344 -22.134 1 52.18 ? N1 DT 12 F 1 ATOM 952 C C2 DT 2 . . D 2 46.13 53.608 -21.549 1 50.13 ? C2 DT 12 F 1 ATOM 953 O O2 DT 2 . . D 2 45.438 53.903 -20.582 1 51.28 ? O2 DT 12 F 1 ATOM 954 N N3 DT 2 . . D 2 46.956 54.519 -22.132 1 46.57 ? N3 DT 12 F 1 ATOM 955 C C4 DT 2 . . D 2 47.789 54.326 -23.192 1 55 ? C4 DT 12 F 1 ATOM 956 O O4 DT 2 . . D 2 48.458 55.256 -23.575 1 55 ? O4 DT 12 F 1 ATOM 957 C C5 DT 2 . . D 2 47.783 52.971 -23.769 1 55 ? C5 DT 12 F 1 ATOM 958 C C7 DT 2 . . D 2 48.68 52.654 -24.93 1 50.79 ? C7 DT 12 F 1 ATOM 959 C C6 DT 2 . . D 2 46.96 52.063 -23.214 1 54.47 ? C6 DT 12 F 1 ATOM 960 P P DA 3 . . D 2 41.836 48.933 -22.564 1 46.55 ? P DA 11 F 1 ATOM 961 O OP1 DA 3 . . D 2 41.275 47.776 -21.806 1 55 ? OP1 DA 11 F 1 ATOM 962 O OP2 DA 3 . . D 2 41.274 49.315 -23.894 1 39.55 ? OP2 DA 11 F 1 ATOM 963 O O5' DA 3 . . D 2 41.856 50.207 -21.604 1 48.88 ? O5' DA 11 F 1 ATOM 964 C C5' DA 3 . . D 2 41.417 50.113 -20.25 1 42.78 ? C5' DA 11 F 1 ATOM 965 C C4' DA 3 . . D 2 40.939 51.457 -19.738 1 35.19 ? C4' DA 11 F 1 ATOM 966 O O4' DA 3 . . D 2 41.801 52.552 -20.135 1 29.52 ? O4' DA 11 F 1 ATOM 967 C C3' DA 3 . . D 2 39.522 51.866 -20.11 1 23.23 ? C3' DA 11 F 1 ATOM 968 O O3' DA 3 . . D 2 39.007 52.433 -18.92 1 21.96 ? O3' DA 11 F 1 ATOM 969 C C2' DA 3 . . D 2 39.746 52.907 -21.207 1 33.06 ? C2' DA 11 F 1 ATOM 970 C C1' DA 3 . . D 2 41.085 53.558 -20.853 1 34.91 ? C1' DA 11 F 1 ATOM 971 N N9 DA 3 . . D 2 41.957 53.988 -21.964 1 40.51 ? N9 DA 11 F 1 ATOM 972 C C8 DA 3 . . D 2 42.041 53.474 -23.229 1 40.12 ? C8 DA 11 F 1 ATOM 973 N N7 DA 3 . . D 2 42.957 54.053 -23.979 1 33.1 ? N7 DA 11 F 1 ATOM 974 C C5 DA 3 . . D 2 43.511 55.022 -23.157 1 32.05 ? C5 DA 11 F 1 ATOM 975 C C6 DA 3 . . D 2 44.559 55.998 -23.355 1 30.22 ? C6 DA 11 F 1 ATOM 976 N N6 DA 3 . . D 2 45.285 56.17 -24.469 1 32.82 ? N6 DA 11 F 1 ATOM 977 N N1 DA 3 . . D 2 44.841 56.817 -22.32 1 37.16 ? N1 DA 11 F 1 ATOM 978 C C2 DA 3 . . D 2 44.136 56.665 -21.167 1 40.96 ? C2 DA 11 F 1 ATOM 979 N N3 DA 3 . . D 2 43.164 55.802 -20.872 1 38.91 ? N3 DA 11 F 1 ATOM 980 C C4 DA 3 . . D 2 42.894 55.004 -21.914 1 34.63 ? C4 DA 11 F 1 ATOM 981 P P DT 4 . . D 2 37.444 52.492 -18.639 1 25.31 ? P DT 10 F 1 ATOM 982 O OP1 DT 4 . . D 2 37.439 52.255 -17.212 1 21.49 ? OP1 DT 10 F 1 ATOM 983 O OP2 DT 4 . . D 2 36.623 51.611 -19.507 1 24.13 ? OP2 DT 10 F 1 ATOM 984 O O5' DT 4 . . D 2 37.177 54.041 -18.904 1 29.28 ? O5' DT 10 F 1 ATOM 985 C C5' DT 4 . . D 2 38.141 54.937 -18.368 1 27.46 ? C5' DT 10 F 1 ATOM 986 C C4' DT 4 . . D 2 37.919 56.362 -18.795 1 23.29 ? C4' DT 10 F 1 ATOM 987 O O4' DT 4 . . D 2 38.799 56.73 -19.866 1 30.99 ? O4' DT 10 F 1 ATOM 988 C C3' DT 4 . . D 2 36.546 56.885 -19.166 1 29.2 ? C3' DT 10 F 1 ATOM 989 O O3' DT 4 . . D 2 36.486 58.027 -18.26 1 28.19 ? O3' DT 10 F 1 ATOM 990 C C2' DT 4 . . D 2 36.656 57.13 -20.684 1 26.83 ? C2' DT 10 F 1 ATOM 991 C C1' DT 4 . . D 2 38.122 57.472 -20.906 1 27.54 ? C1' DT 10 F 1 ATOM 992 N N1 DT 4 . . D 2 38.894 57.151 -22.187 1 38.03 ? N1 DT 10 F 1 ATOM 993 C C2 DT 4 . . D 2 39.951 58.016 -22.554 1 41.72 ? C2 DT 10 F 1 ATOM 994 O O2 DT 4 . . D 2 40.216 59.054 -21.967 1 43.8 ? O2 DT 10 F 1 ATOM 995 N N3 DT 4 . . D 2 40.686 57.607 -23.641 1 38.13 ? N3 DT 10 F 1 ATOM 996 C C4 DT 4 . . D 2 40.495 56.485 -24.393 1 27.21 ? C4 DT 10 F 1 ATOM 997 O O4 DT 4 . . D 2 41.268 56.252 -25.297 1 34.86 ? O4 DT 10 F 1 ATOM 998 C C5 DT 4 . . D 2 39.364 55.656 -24.018 1 28.27 ? C5 DT 10 F 1 ATOM 999 C C7 DT 4 . . D 2 39.06 54.429 -24.814 1 28.01 ? C7 DT 10 F 1 ATOM 1000 C C6 DT 4 . . D 2 38.624 56.027 -22.956 1 34.11 ? C6 DT 10 F 1 ATOM 1001 P P DG 5 . . D 2 35.672 59.367 -18.605 1 19.85 ? P DG 9 F 1 ATOM 1002 O OP1 DG 5 . . D 2 35.538 59.937 -17.258 1 29.14 ? OP1 DG 9 F 1 ATOM 1003 O OP2 DG 5 . . D 2 34.423 59.2 -19.435 1 19.55 ? OP2 DG 9 F 1 ATOM 1004 O O5' DG 5 . . D 2 36.811 60.228 -19.246 1 22.89 ? O5' DG 9 F 1 ATOM 1005 C C5' DG 5 . . D 2 37.757 60.811 -18.379 1 29.57 ? C5' DG 9 F 1 ATOM 1006 C C4' DG 5 . . D 2 38.074 62.225 -18.806 1 25.07 ? C4' DG 9 F 1 ATOM 1007 O O4' DG 5 . . D 2 38.736 62.193 -20.087 1 20.95 ? O4' DG 9 F 1 ATOM 1008 C C3' DG 5 . . D 2 36.879 63.148 -18.993 1 23.23 ? C3' DG 9 F 1 ATOM 1009 O O3' DG 5 . . D 2 37.364 64.488 -18.898 1 34.69 ? O3' DG 9 F 1 ATOM 1010 C C2' DG 5 . . D 2 36.502 62.869 -20.419 1 21.51 ? C2' DG 9 F 1 ATOM 1011 C C1' DG 5 . . D 2 37.871 62.686 -21.036 1 21.86 ? C1' DG 9 F 1 ATOM 1012 N N9 DG 5 . . D 2 37.826 61.772 -22.142 1 22.16 ? N9 DG 9 F 1 ATOM 1013 C C8 DG 5 . . D 2 37.06 60.675 -22.294 1 18.22 ? C8 DG 9 F 1 ATOM 1014 N N7 DG 5 . . D 2 37.229 60.095 -23.444 1 29.66 ? N7 DG 9 F 1 ATOM 1015 C C5 DG 5 . . D 2 38.179 60.875 -24.077 1 32.74 ? C5 DG 9 F 1 ATOM 1016 C C6 DG 5 . . D 2 38.746 60.773 -25.351 1 36.61 ? C6 DG 9 F 1 ATOM 1017 O O6 DG 5 . . D 2 38.503 59.939 -26.236 1 37.57 ? O6 DG 9 F 1 ATOM 1018 N N1 DG 5 . . D 2 39.686 61.78 -25.58 1 33.84 ? N1 DG 9 F 1 ATOM 1019 C C2 DG 5 . . D 2 40.027 62.77 -24.68 1 39.28 ? C2 DG 9 F 1 ATOM 1020 N N2 DG 5 . . D 2 40.984 63.67 -25.035 1 37.76 ? N2 DG 9 F 1 ATOM 1021 N N3 DG 5 . . D 2 39.474 62.877 -23.5 1 37.04 ? N3 DG 9 F 1 ATOM 1022 C C4 DG 5 . . D 2 38.566 61.899 -23.271 1 33.89 ? C4 DG 9 F 1 ATOM 1023 P P DT 6 . . D 2 36.4 65.721 -19.21 1 36.67 ? P DT 8 F 1 ATOM 1024 O OP1 DT 6 . . D 2 36.894 66.806 -18.292 1 36.61 ? OP1 DT 8 F 1 ATOM 1025 O OP2 DT 6 . . D 2 34.989 65.228 -19.094 1 27.67 ? OP2 DT 8 F 1 ATOM 1026 O O5' DT 6 . . D 2 36.698 66.089 -20.755 1 39.41 ? O5' DT 8 F 1 ATOM 1027 C C5' DT 6 . . D 2 38.05 66.099 -21.274 1 39.26 ? C5' DT 8 F 1 ATOM 1028 C C4' DT 6 . . D 2 38.192 67.018 -22.471 1 33.08 ? C4' DT 8 F 1 ATOM 1029 O O4' DT 6 . . D 2 38.414 66.244 -23.683 1 31.25 ? O4' DT 8 F 1 ATOM 1030 C C3' DT 6 . . D 2 36.968 67.883 -22.727 1 32.96 ? C3' DT 8 F 1 ATOM 1031 O O3' DT 6 . . D 2 37.319 69.115 -23.352 1 34.95 ? O3' DT 8 F 1 ATOM 1032 C C2' DT 6 . . D 2 36.193 67.06 -23.714 1 32.42 ? C2' DT 8 F 1 ATOM 1033 C C1' DT 6 . . D 2 37.288 66.371 -24.525 1 33.16 ? C1' DT 8 F 1 ATOM 1034 N N1 DT 6 . . D 2 36.805 65.033 -24.971 1 28.95 ? N1 DT 8 F 1 ATOM 1035 C C2 DT 6 . . D 2 37.477 64.342 -25.924 1 29.83 ? C2 DT 8 F 1 ATOM 1036 O O2 DT 6 . . D 2 38.498 64.732 -26.403 1 40.47 ? O2 DT 8 F 1 ATOM 1037 N N3 DT 6 . . D 2 36.91 63.171 -26.298 1 28.22 ? N3 DT 8 F 1 ATOM 1038 C C4 DT 6 . . D 2 35.758 62.623 -25.816 1 26.31 ? C4 DT 8 F 1 ATOM 1039 O O4 DT 6 . . D 2 35.362 61.579 -26.263 1 33.65 ? O4 DT 8 F 1 ATOM 1040 C C5 DT 6 . . D 2 35.1 63.369 -24.793 1 28.16 ? C5 DT 8 F 1 ATOM 1041 C C7 DT 6 . . D 2 33.83 62.824 -24.188 1 24.72 ? C7 DT 8 F 1 ATOM 1042 C C6 DT 6 . . D 2 35.652 64.527 -24.42 1 27.42 ? C6 DT 8 F 1 ATOM 1043 P P DC 7 . . D 2 36.433 70.448 -23.065 1 41.78 ? P DC 7 F 1 ATOM 1044 O OP1 DC 7 . . D 2 37.409 71.404 -22.521 1 42.03 ? OP1 DC 7 F 1 ATOM 1045 O OP2 DC 7 . . D 2 35.115 70.273 -22.361 1 33.42 ? OP2 DC 7 F 1 ATOM 1046 O O5' DC 7 . . D 2 36.07 70.94 -24.525 1 36.89 ? O5' DC 7 F 1 ATOM 1047 C C5' DC 7 . . D 2 37.074 71.156 -25.522 1 28.88 ? C5' DC 7 F 1 ATOM 1048 C C4' DC 7 . . D 2 36.363 71.298 -26.83 1 30.64 ? C4' DC 7 F 1 ATOM 1049 O O4' DC 7 . . D 2 36.028 69.937 -27.246 1 25.93 ? O4' DC 7 F 1 ATOM 1050 C C3' DC 7 . . D 2 35.039 72.004 -26.488 1 38.23 ? C3' DC 7 F 1 ATOM 1051 O O3' DC 7 . . D 2 34.697 73.146 -27.282 1 43.55 ? O3' DC 7 F 1 ATOM 1052 C C2' DC 7 . . D 2 33.981 70.932 -26.586 1 38.97 ? C2' DC 7 F 1 ATOM 1053 C C1' DC 7 . . D 2 34.618 69.853 -27.453 1 40.17 ? C1' DC 7 F 1 ATOM 1054 N N1 DC 7 . . D 2 34.074 68.496 -27.113 1 38.99 ? N1 DC 7 F 1 ATOM 1055 C C2 DC 7 . . D 2 34.634 67.312 -27.657 1 39.07 ? C2 DC 7 F 1 ATOM 1056 O O2 DC 7 . . D 2 35.623 67.386 -28.434 1 45.21 ? O2 DC 7 F 1 ATOM 1057 N N3 DC 7 . . D 2 34.066 66.115 -27.324 1 27.67 ? N3 DC 7 F 1 ATOM 1058 C C4 DC 7 . . D 2 33.017 66.081 -26.524 1 29.36 ? C4 DC 7 F 1 ATOM 1059 N N4 DC 7 . . D 2 32.503 64.931 -26.254 1 28.91 ? N4 DC 7 F 1 ATOM 1060 C C5 DC 7 . . D 2 32.447 67.243 -25.967 1 40.15 ? C5 DC 7 F 1 ATOM 1061 C C6 DC 7 . . D 2 32.994 68.41 -26.273 1 40.85 ? C6 DC 7 F 1 ATOM 1062 P P DA 8 . . D 2 33.414 74.059 -26.862 1 53.93 ? P DA 6 F 1 ATOM 1063 O OP1 DA 8 . . D 2 34.057 75.392 -26.618 1 55 ? OP1 DA 6 F 1 ATOM 1064 O OP2 DA 8 . . D 2 32.496 73.443 -25.823 1 39.57 ? OP2 DA 6 F 1 ATOM 1065 O O5' DA 8 . . D 2 32.554 74.101 -28.196 1 46.92 ? O5' DA 6 F 1 ATOM 1066 C C5' DA 8 . . D 2 33.167 73.698 -29.403 1 42.42 ? C5' DA 6 F 1 ATOM 1067 C C4' DA 8 . . D 2 32.126 73.396 -30.447 1 50.7 ? C4' DA 6 F 1 ATOM 1068 O O4' DA 8 . . D 2 31.749 72.009 -30.415 1 49.45 ? O4' DA 6 F 1 ATOM 1069 C C3' DA 8 . . D 2 30.829 74.166 -30.296 1 47.93 ? C3' DA 6 F 1 ATOM 1070 O O3' DA 8 . . D 2 30.318 74.255 -31.642 1 53.68 ? O3' DA 6 F 1 ATOM 1071 C C2' DA 8 . . D 2 30.033 73.228 -29.398 1 47.48 ? C2' DA 6 F 1 ATOM 1072 C C1' DA 8 . . D 2 30.399 71.884 -29.994 1 53.11 ? C1' DA 6 F 1 ATOM 1073 N N9 DA 8 . . D 2 30.361 70.722 -29.116 1 51.97 ? N9 DA 6 F 1 ATOM 1074 C C8 DA 8 . . D 2 30.682 70.603 -27.79 1 42.75 ? C8 DA 6 F 1 ATOM 1075 N N7 DA 8 . . D 2 30.56 69.386 -27.331 1 47.98 ? N7 DA 6 F 1 ATOM 1076 C C5 DA 8 . . D 2 30.124 68.657 -28.434 1 53.16 ? C5 DA 6 F 1 ATOM 1077 C C6 DA 8 . . D 2 29.817 67.295 -28.615 1 55 ? C6 DA 6 F 1 ATOM 1078 N N6 DA 8 . . D 2 29.913 66.396 -27.634 1 55 ? N6 DA 6 F 1 ATOM 1079 N N1 DA 8 . . D 2 29.407 66.886 -29.851 1 52.93 ? N1 DA 6 F 1 ATOM 1080 C C2 DA 8 . . D 2 29.322 67.794 -30.821 1 44.78 ? C2 DA 6 F 1 ATOM 1081 N N3 DA 8 . . D 2 29.59 69.102 -30.771 1 54.97 ? N3 DA 6 F 1 ATOM 1082 C C4 DA 8 . . D 2 29.99 69.469 -29.533 1 53.44 ? C4 DA 6 F 1 ATOM 1083 P P DC 9 . . D 2 29.468 75.536 -32.143 1 46.67 ? P DC 5 F 1 ATOM 1084 O OP1 DC 9 . . D 2 30.257 75.987 -33.325 1 50.45 ? OP1 DC 5 F 1 ATOM 1085 O OP2 DC 9 . . D 2 29.119 76.521 -31.047 1 49.02 ? OP2 DC 5 F 1 ATOM 1086 O O5' DC 9 . . D 2 28.13 74.833 -32.651 1 41.87 ? O5' DC 5 F 1 ATOM 1087 C C5' DC 9 . . D 2 28.21 73.631 -33.429 1 45.32 ? C5' DC 5 F 1 ATOM 1088 C C4' DC 9 . . D 2 26.855 72.979 -33.548 1 42.97 ? C4' DC 5 F 1 ATOM 1089 O O4' DC 9 . . D 2 26.819 71.829 -32.685 1 49.2 ? O4' DC 5 F 1 ATOM 1090 C C3' DC 9 . . D 2 25.672 73.85 -33.143 1 42.69 ? C3' DC 5 F 1 ATOM 1091 O O3' DC 9 . . D 2 24.552 73.544 -34.01 1 50.45 ? O3' DC 5 F 1 ATOM 1092 C C2' DC 9 . . D 2 25.412 73.42 -31.696 1 44.72 ? C2' DC 5 F 1 ATOM 1093 C C1' DC 9 . . D 2 25.736 71.926 -31.738 1 50.94 ? C1' DC 5 F 1 ATOM 1094 N N1 DC 9 . . D 2 26.172 71.245 -30.469 1 46.13 ? N1 DC 5 F 1 ATOM 1095 C C2 DC 9 . . D 2 26.309 69.818 -30.451 1 51.37 ? C2 DC 5 F 1 ATOM 1096 O O2 DC 9 . . D 2 26.042 69.165 -31.466 1 53.46 ? O2 DC 5 F 1 ATOM 1097 N N3 DC 9 . . D 2 26.727 69.192 -29.32 1 54.36 ? N3 DC 5 F 1 ATOM 1098 C C4 DC 9 . . D 2 27 69.907 -28.228 1 54.99 ? C4 DC 5 F 1 ATOM 1099 N N4 DC 9 . . D 2 27.414 69.243 -27.139 1 46.19 ? N4 DC 5 F 1 ATOM 1100 C C5 DC 9 . . D 2 26.863 71.338 -28.204 1 52.13 ? C5 DC 5 F 1 ATOM 1101 C C6 DC 9 . . D 2 26.449 71.958 -29.335 1 49.39 ? C6 DC 5 F 1 ATOM 1102 P P DA 10 . . D 2 24.433 74.19 -35.511 1 45.95 ? P DA 4 F 1 ATOM 1103 O OP1 DA 10 . . D 2 25.683 74.053 -36.303 1 34.48 ? OP1 DA 4 F 1 ATOM 1104 O OP2 DA 10 . . D 2 23.812 75.534 -35.333 1 39.41 ? OP2 DA 4 F 1 ATOM 1105 O O5' DA 10 . . D 2 23.388 73.213 -36.229 1 42.5 ? O5' DA 4 F 1 ATOM 1106 C C5' DA 10 . . D 2 23.835 72.267 -37.213 1 38.52 ? C5' DA 4 F 1 ATOM 1107 C C4' DA 10 . . D 2 23.231 70.892 -36.991 1 35.99 ? C4' DA 4 F 1 ATOM 1108 O O4' DA 10 . . D 2 23.53 70.482 -35.643 1 37.73 ? O4' DA 4 F 1 ATOM 1109 C C3' DA 10 . . D 2 21.723 70.673 -37.2 1 35.99 ? C3' DA 4 F 1 ATOM 1110 O O3' DA 10 . . D 2 21.567 69.482 -38.026 1 35.44 ? O3' DA 4 F 1 ATOM 1111 C C2' DA 10 . . D 2 21.18 70.516 -35.785 1 33.37 ? C2' DA 4 F 1 ATOM 1112 C C1' DA 10 . . D 2 22.375 70.004 -34.966 1 38.01 ? C1' DA 4 F 1 ATOM 1113 N N9 DA 10 . . D 2 22.524 70.426 -33.556 1 38.99 ? N9 DA 4 F 1 ATOM 1114 C C8 DA 10 . . D 2 22.369 71.682 -33.021 1 43.06 ? C8 DA 4 F 1 ATOM 1115 N N7 DA 10 . . D 2 22.607 71.748 -31.718 1 42.94 ? N7 DA 4 F 1 ATOM 1116 C C5 DA 10 . . D 2 22.936 70.456 -31.37 1 44.85 ? C5 DA 4 F 1 ATOM 1117 C C6 DA 10 . . D 2 23.314 69.859 -30.12 1 47.21 ? C6 DA 4 F 1 ATOM 1118 N N6 DA 10 . . D 2 23.425 70.512 -28.951 1 39.79 ? N6 DA 4 F 1 ATOM 1119 N N1 DA 10 . . D 2 23.58 68.533 -30.121 1 47.12 ? N1 DA 4 F 1 ATOM 1120 C C2 DA 10 . . D 2 23.469 67.861 -31.305 1 47.74 ? C2 DA 4 F 1 ATOM 1121 N N3 DA 10 . . D 2 23.13 68.307 -32.522 1 40.17 ? N3 DA 4 F 1 ATOM 1122 C C4 DA 10 . . D 2 22.878 69.62 -32.491 1 44.31 ? C4 DA 4 F 1 ATOM 1123 P P DC 11 . . D 2 20.095 68.958 -38.513 1 47.89 ? P DC 3 F 1 ATOM 1124 O OP1 DC 11 . . D 2 20.241 68.29 -39.818 1 36.78 ? OP1 DC 3 F 1 ATOM 1125 O OP2 DC 11 . . D 2 19.014 69.985 -38.333 1 39.32 ? OP2 DC 3 F 1 ATOM 1126 O O5' DC 11 . . D 2 19.816 67.764 -37.506 1 45.4 ? O5' DC 3 F 1 ATOM 1127 C C5' DC 11 . . D 2 20.904 67.079 -36.902 1 41.57 ? C5' DC 3 F 1 ATOM 1128 C C4' DC 11 . . D 2 20.377 66.265 -35.761 1 39.86 ? C4' DC 3 F 1 ATOM 1129 O O4' DC 11 . . D 2 20.571 67.009 -34.539 1 38.8 ? O4' DC 3 F 1 ATOM 1130 C C3' DC 11 . . D 2 18.867 66.061 -35.924 1 38.18 ? C3' DC 3 F 1 ATOM 1131 O O3' DC 11 . . D 2 18.538 64.677 -35.799 1 41.93 ? O3' DC 3 F 1 ATOM 1132 C C2' DC 11 . . D 2 18.252 66.909 -34.824 1 34.44 ? C2' DC 3 F 1 ATOM 1133 C C1' DC 11 . . D 2 19.36 66.955 -33.78 1 44.33 ? C1' DC 3 F 1 ATOM 1134 N N1 DC 11 . . D 2 19.335 68.103 -32.828 1 44.31 ? N1 DC 3 F 1 ATOM 1135 C C2 DC 11 . . D 2 19.13 67.874 -31.472 1 36.7 ? C2 DC 3 F 1 ATOM 1136 O O2 DC 11 . . D 2 18.968 66.738 -31.036 1 32.6 ? O2 DC 3 F 1 ATOM 1137 N N3 DC 11 . . D 2 19.122 68.905 -30.647 1 37.26 ? N3 DC 3 F 1 ATOM 1138 C C4 DC 11 . . D 2 19.315 70.137 -31.089 1 35.75 ? C4 DC 3 F 1 ATOM 1139 N N4 DC 11 . . D 2 19.324 71.093 -30.184 1 38.64 ? N4 DC 3 F 1 ATOM 1140 C C5 DC 11 . . D 2 19.512 70.419 -32.437 1 37.1 ? C5 DC 3 F 1 ATOM 1141 C C6 DC 11 . . D 2 19.516 69.381 -33.275 1 46.31 ? C6 DC 3 F 1 ATOM 1142 P P DT 12 . . D 2 16.998 64.236 -35.654 1 50.71 ? P DT 2 F 1 ATOM 1143 O OP1 DT 12 . . D 2 16.766 62.963 -36.394 1 53.39 ? OP1 DT 2 F 1 ATOM 1144 O OP2 DT 12 . . D 2 16.169 65.423 -35.958 1 48.71 ? OP2 DT 2 F 1 ATOM 1145 O O5' DT 12 . . D 2 16.793 63.922 -34.088 1 55 ? O5' DT 2 F 1 ATOM 1146 C C5' DT 12 . . D 2 17.625 62.959 -33.412 1 45.84 ? C5' DT 2 F 1 ATOM 1147 C C4' DT 12 . . D 2 17.117 62.673 -32.016 1 42.4 ? C4' DT 2 F 1 ATOM 1148 O O4' DT 12 . . D 2 17.342 63.812 -31.161 1 41.36 ? O4' DT 2 F 1 ATOM 1149 C C3' DT 12 . . D 2 15.64 62.293 -31.869 1 43.22 ? C3' DT 2 F 1 ATOM 1150 O O3' DT 12 . . D 2 15.595 61.14 -30.989 1 31.01 ? O3' DT 2 F 1 ATOM 1151 C C2' DT 12 . . D 2 15.006 63.56 -31.304 1 37.22 ? C2' DT 2 F 1 ATOM 1152 C C1' DT 12 . . D 2 16.144 64.164 -30.494 1 42.95 ? C1' DT 2 F 1 ATOM 1153 N N1 DT 12 . . D 2 16.141 65.626 -30.366 1 40.49 ? N1 DT 2 F 1 ATOM 1154 C C2 DT 12 . . D 2 16.151 66.163 -29.115 1 43.06 ? C2 DT 2 F 1 ATOM 1155 O O2 DT 12 . . D 2 16.173 65.484 -28.112 1 47.23 ? O2 DT 2 F 1 ATOM 1156 N N3 DT 12 . . D 2 16.142 67.531 -29.071 1 46.85 ? N3 DT 2 F 1 ATOM 1157 C C4 DT 12 . . D 2 16.132 68.391 -30.137 1 48.2 ? C4 DT 2 F 1 ATOM 1158 O O4 DT 12 . . D 2 16.113 69.595 -29.945 1 43.15 ? O4 DT 2 F 1 ATOM 1159 C C5 DT 12 . . D 2 16.141 67.755 -31.433 1 48.16 ? C5 DT 2 F 1 ATOM 1160 C C7 DT 12 . . D 2 16.164 68.603 -32.665 1 53.06 ? C7 DT 2 F 1 ATOM 1161 C C6 DT 12 . . D 2 16.134 66.42 -31.478 1 43.85 ? C6 DT 2 F 1 ATOM 1162 P P DT 13 . . D 2 14.211 60.367 -30.683 1 37.37 ? P DT 1 F 1 ATOM 1163 O OP1 DT 13 . . D 2 14.67 58.976 -30.506 1 37.79 ? OP1 DT 1 F 1 ATOM 1164 O OP2 DT 13 . . D 2 13.087 60.673 -31.585 1 41.13 ? OP2 DT 1 F 1 ATOM 1165 O O5' DT 13 . . D 2 13.816 60.894 -29.251 1 39.3 ? O5' DT 1 F 1 ATOM 1166 C C5' DT 13 . . D 2 14.78 60.741 -28.217 1 44.59 ? C5' DT 1 F 1 ATOM 1167 C C4' DT 13 . . D 2 14.428 61.566 -27.007 1 43.29 ? C4' DT 1 F 1 ATOM 1168 O O4' DT 13 . . D 2 14.473 62.95 -27.389 1 40.87 ? O4' DT 1 F 1 ATOM 1169 C C3' DT 13 . . D 2 13.051 61.303 -26.387 1 35.48 ? C3' DT 1 F 1 ATOM 1170 O O3' DT 13 . . D 2 13.27 60.727 -25.087 1 27.2 ? O3' DT 1 F 1 ATOM 1171 C C2' DT 13 . . D 2 12.371 62.674 -26.395 1 38.9 ? C2' DT 1 F 1 ATOM 1172 C C1' DT 13 . . D 2 13.505 63.655 -26.648 1 39.45 ? C1' DT 1 F 1 ATOM 1173 N N1 DT 13 . . D 2 13.227 64.908 -27.39 1 45.13 ? N1 DT 1 F 1 ATOM 1174 C C2 DT 13 . . D 2 12.983 66.063 -26.645 1 47.04 ? C2 DT 1 F 1 ATOM 1175 O O2 DT 13 . . D 2 12.954 66.077 -25.422 1 45.09 ? O2 DT 1 F 1 ATOM 1176 N N3 DT 13 . . D 2 12.777 67.215 -27.393 1 48.66 ? N3 DT 1 F 1 ATOM 1177 C C4 DT 13 . . D 2 12.788 67.338 -28.778 1 45.61 ? C4 DT 1 F 1 ATOM 1178 O O4 DT 13 . . D 2 12.612 68.462 -29.282 1 42.66 ? O4 DT 1 F 1 ATOM 1179 C C5 DT 13 . . D 2 13.029 66.055 -29.519 1 46.36 ? C5 DT 1 F 1 ATOM 1180 C C7 DT 13 . . D 2 13.038 66.047 -31.023 1 32.8 ? C7 DT 1 F 1 ATOM 1181 C C6 DT 13 . . D 2 13.23 64.933 -28.786 1 42.1 ? C6 DT 1 F 1 ATOM 1182 P P DT 14 . . D 2 12.041 60.373 -24.103 1 29.86 ? P DT -1 F 1 ATOM 1183 O OP1 DT 14 . . D 2 12.653 59.369 -23.228 1 32.32 ? OP1 DT -1 F 1 ATOM 1184 O OP2 DT 14 . . D 2 10.742 60.052 -24.723 1 26.97 ? OP2 DT -1 F 1 ATOM 1185 O O5' DT 14 . . D 2 11.836 61.724 -23.286 1 29.26 ? O5' DT -1 F 1 ATOM 1186 C C5' DT 14 . . D 2 12.94 62.296 -22.597 1 26.87 ? C5' DT -1 F 1 ATOM 1187 C C4' DT 14 . . D 2 12.53 63.513 -21.795 1 34.36 ? C4' DT -1 F 1 ATOM 1188 O O4' DT 14 . . D 2 12.483 64.727 -22.577 1 33.07 ? O4' DT -1 F 1 ATOM 1189 C C3' DT 14 . . D 2 11.238 63.454 -20.975 1 25.9 ? C3' DT -1 F 1 ATOM 1190 O O3' DT 14 . . D 2 11.638 63.91 -19.689 1 29.62 ? O3' DT -1 F 1 ATOM 1191 C C2' DT 14 . . D 2 10.336 64.462 -21.654 1 26.94 ? C2' DT -1 F 1 ATOM 1192 C C1' DT 14 . . D 2 11.327 65.492 -22.217 1 37 ? C1' DT -1 F 1 ATOM 1193 N N1 DT 14 . . D 2 10.823 66.158 -23.458 1 39.62 ? N1 DT -1 F 1 ATOM 1194 C C2 DT 14 . . D 2 10.977 67.524 -23.72 1 31.97 ? C2 DT -1 F 1 ATOM 1195 O O2 DT 14 . . D 2 11.529 68.329 -23.004 1 23.3 ? O2 DT -1 F 1 ATOM 1196 N N3 DT 14 . . D 2 10.44 67.908 -24.903 1 38.09 ? N3 DT -1 F 1 ATOM 1197 C C4 DT 14 . . D 2 9.791 67.126 -25.835 1 36.94 ? C4 DT -1 F 1 ATOM 1198 O O4 DT 14 . . D 2 9.379 67.645 -26.859 1 43.13 ? O4 DT -1 F 1 ATOM 1199 C C5 DT 14 . . D 2 9.666 65.742 -25.503 1 33.31 ? C5 DT -1 F 1 ATOM 1200 C C7 DT 14 . . D 2 8.969 64.811 -26.435 1 33.24 ? C7 DT -1 F 1 ATOM 1201 C C6 DT 14 . . D 2 10.18 65.338 -24.359 1 39.53 ? C6 DT -1 F 1 ATOM 1202 P P DT 15 . . D 2 10.635 63.887 -18.449 1 33.08 ? P DT -2 F 1 ATOM 1203 O OP1 DT 15 . . D 2 11.466 63.544 -17.268 1 35.7 ? OP1 DT -2 F 1 ATOM 1204 O OP2 DT 15 . . D 2 9.448 63.059 -18.777 1 22.39 ? OP2 DT -2 F 1 ATOM 1205 O O5' DT 15 . . D 2 10.324 65.44 -18.32 1 39.52 ? O5' DT -2 F 1 ATOM 1206 C C5' DT 15 . . D 2 11.407 66.369 -18.33 1 37.29 ? C5' DT -2 F 1 ATOM 1207 C C4' DT 15 . . D 2 10.894 67.779 -18.48 1 38.91 ? C4' DT -2 F 1 ATOM 1208 O O4' DT 15 . . D 2 10.477 68.026 -19.835 1 37.89 ? O4' DT -2 F 1 ATOM 1209 C C3' DT 15 . . D 2 9.705 68.158 -17.602 1 35.31 ? C3' DT -2 F 1 ATOM 1210 O O3' DT 15 . . D 2 10.103 69.353 -16.945 1 37.19 ? O3' DT -2 F 1 ATOM 1211 C C2' DT 15 . . D 2 8.556 68.387 -18.593 1 32.7 ? C2' DT -2 F 1 ATOM 1212 C C1' DT 15 . . D 2 9.26 68.79 -19.87 1 29.02 ? C1' DT -2 F 1 ATOM 1213 N N1 DT 15 . . D 2 8.613 68.484 -21.196 1 33.93 ? N1 DT -2 F 1 ATOM 1214 C C2 DT 15 . . D 2 8.593 69.436 -22.228 1 26.19 ? C2 DT -2 F 1 ATOM 1215 O O2 DT 15 . . D 2 9.008 70.557 -22.115 1 19.7 ? O2 DT -2 F 1 ATOM 1216 N N3 DT 15 . . D 2 8.041 68.994 -23.399 1 28.92 ? N3 DT -2 F 1 ATOM 1217 C C4 DT 15 . . D 2 7.494 67.749 -23.642 1 35.65 ? C4 DT -2 F 1 ATOM 1218 O O4 DT 15 . . D 2 7.04 67.503 -24.734 1 36.13 ? O4 DT -2 F 1 ATOM 1219 C C5 DT 15 . . D 2 7.518 66.826 -22.522 1 39.74 ? C5 DT -2 F 1 ATOM 1220 C C7 DT 15 . . D 2 6.937 65.459 -22.67 1 41.57 ? C7 DT -2 F 1 ATOM 1221 C C6 DT 15 . . D 2 8.067 67.234 -21.381 1 40.75 ? C6 DT -2 F 1 ATOM 1222 P P DC 16 . . D 2 9.409 69.808 -15.583 1 39.34 ? P DC -3 F 1 ATOM 1223 O OP1 DC 16 . . D 2 10.513 70.651 -15.056 1 35.77 ? OP1 DC -3 F 1 ATOM 1224 O OP2 DC 16 . . D 2 8.834 68.721 -14.741 1 37.47 ? OP2 DC -3 F 1 ATOM 1225 O O5' DC 16 . . D 2 8.205 70.704 -16.113 1 41.02 ? O5' DC -3 F 1 ATOM 1226 C C5' DC 16 . . D 2 8.456 71.848 -16.926 1 42.31 ? C5' DC -3 F 1 ATOM 1227 C C4' DC 16 . . D 2 7.165 72.565 -17.188 1 40.83 ? C4' DC -3 F 1 ATOM 1228 O O4' DC 16 . . D 2 6.615 71.941 -18.376 1 45.26 ? O4' DC -3 F 1 ATOM 1229 C C3' DC 16 . . D 2 6.163 72.309 -16.059 1 44.39 ? C3' DC -3 F 1 ATOM 1230 O O3' DC 16 . . D 2 5.201 73.377 -15.861 1 50.43 ? O3' DC -3 F 1 ATOM 1231 C C2' DC 16 . . D 2 5.394 71.111 -16.6 1 48.55 ? C2' DC -3 F 1 ATOM 1232 C C1' DC 16 . . D 2 5.306 71.474 -18.084 1 44.37 ? C1' DC -3 F 1 ATOM 1233 N N1 DC 16 . . D 2 4.941 70.361 -19.023 1 45.6 ? N1 DC -3 F 1 ATOM 1234 C C2 DC 16 . . D 2 4.582 70.63 -20.387 1 40.09 ? C2 DC -3 F 1 ATOM 1235 O O2 DC 16 . . D 2 4.556 71.8 -20.817 1 41.42 ? O2 DC -3 F 1 ATOM 1236 N N3 DC 16 . . D 2 4.266 69.59 -21.19 1 40.43 ? N3 DC -3 F 1 ATOM 1237 C C4 DC 16 . . D 2 4.284 68.349 -20.717 1 36.71 ? C4 DC -3 F 1 ATOM 1238 N N4 DC 16 . . D 2 3.971 67.366 -21.539 1 43.96 ? N4 DC -3 F 1 ATOM 1239 C C5 DC 16 . . D 2 4.626 68.055 -19.382 1 42.37 ? C5 DC -3 F 1 ATOM 1240 C C6 DC 16 . . D 2 4.945 69.071 -18.575 1 45.7 ? C6 DC -3 F 1 ATOM 1241 P P DG 17 . . D 2 5.671 74.894 -15.672 1 43.19 ? P DG -4 F 1 ATOM 1242 O OP1 DG 17 . . D 2 6.963 75.115 -16.35 1 40.81 ? OP1 DG -4 F 1 ATOM 1243 O OP2 DG 17 . . D 2 5.511 75.198 -14.236 1 39.21 ? OP2 DG -4 F 1 ATOM 1244 O O5' DG 17 . . D 2 4.607 75.755 -16.475 1 38.47 ? O5' DG -4 F 1 ATOM 1245 C C5' DG 17 . . D 2 5.04 76.541 -17.577 1 43.61 ? C5' DG -4 F 1 ATOM 1246 C C4' DG 17 . . D 2 3.874 76.885 -18.474 1 38.71 ? C4' DG -4 F 1 ATOM 1247 O O4' DG 17 . . D 2 3.402 75.699 -19.149 1 44.69 ? O4' DG -4 F 1 ATOM 1248 C C3' DG 17 . . D 2 2.662 77.369 -17.7 1 37.32 ? C3' DG -4 F 1 ATOM 1249 O O3' DG 17 . . D 2 1.877 77.912 -18.773 1 24.26 ? O3' DG -4 F 1 ATOM 1250 C C2' DG 17 . . D 2 2.082 76.041 -17.251 1 37.46 ? C2' DG -4 F 1 ATOM 1251 C C1' DG 17 . . D 2 2.116 75.375 -18.604 1 41.04 ? C1' DG -4 F 1 ATOM 1252 N N9 DG 17 . . D 2 1.925 73.926 -18.685 1 40.79 ? N9 DG -4 F 1 ATOM 1253 C C8 DG 17 . . D 2 2.1 72.965 -17.731 1 36.59 ? C8 DG -4 F 1 ATOM 1254 N N7 DG 17 . . D 2 1.858 71.766 -18.176 1 36.33 ? N7 DG -4 F 1 ATOM 1255 C C5 DG 17 . . D 2 1.494 71.953 -19.497 1 41.94 ? C5 DG -4 F 1 ATOM 1256 C C6 DG 17 . . D 2 1.145 71.023 -20.505 1 45.23 ? C6 DG -4 F 1 ATOM 1257 O O6 DG 17 . . D 2 1.038 69.8 -20.42 1 51.56 ? O6 DG -4 F 1 ATOM 1258 N N1 DG 17 . . D 2 0.898 71.652 -21.726 1 44.14 ? N1 DG -4 F 1 ATOM 1259 C C2 DG 17 . . D 2 0.961 73.005 -21.946 1 44.21 ? C2 DG -4 F 1 ATOM 1260 N N2 DG 17 . . D 2 0.703 73.449 -23.193 1 43.56 ? N2 DG -4 F 1 ATOM 1261 N N3 DG 17 . . D 2 1.263 73.871 -21.012 1 48.86 ? N3 DG -4 F 1 ATOM 1262 C C4 DG 17 . . D 2 1.523 73.279 -19.822 1 43.52 ? C4 DG -4 F 1 ATOM 1263 N N PRO 9 . . E 3 2.133 51.592 15.835 1 51.36 ? N PRO 9 A 1 ATOM 1264 C CA PRO 9 . . E 3 3.6 51.747 16.013 1 51.53 ? CA PRO 9 A 1 ATOM 1265 C C PRO 9 . . E 3 3.942 53.171 16.474 1 47.65 ? C PRO 9 A 1 ATOM 1266 O O PRO 9 . . E 3 3.141 54.09 16.286 1 45.67 ? O PRO 9 A 1 ATOM 1267 C CB PRO 9 . . E 3 4.208 51.395 14.66 1 53.62 ? CB PRO 9 A 1 ATOM 1268 C CG PRO 9 . . E 3 3.317 50.225 14.266 1 46.46 ? CG PRO 9 A 1 ATOM 1269 C CD PRO 9 . . E 3 1.908 50.764 14.615 1 51.33 ? CD PRO 9 A 1 ATOM 1270 N N THR 10 . . E 3 5.127 53.369 17.041 1 46.94 ? N THR 10 A 1 ATOM 1271 C CA THR 10 . . E 3 5.474 54.683 17.538 1 45.64 ? CA THR 10 A 1 ATOM 1272 C C THR 10 . . E 3 6.099 55.589 16.5 1 47.57 ? C THR 10 A 1 ATOM 1273 O O THR 10 . . E 3 6.521 56.7 16.842 1 50.08 ? O THR 10 A 1 ATOM 1274 C CB THR 10 . . E 3 6.426 54.574 18.733 1 44.04 ? CB THR 10 A 1 ATOM 1275 O OG1 THR 10 . . E 3 7.592 53.82 18.382 1 49.75 ? OG1 THR 10 A 1 ATOM 1276 C CG2 THR 10 . . E 3 5.694 53.904 19.886 1 50.67 ? CG2 THR 10 A 1 ATOM 1277 N N LEU 11 . . E 3 6.175 55.148 15.243 1 46.46 ? N LEU 11 A 1 ATOM 1278 C CA LEU 11 . . E 3 6.693 56.06 14.236 1 45.92 ? CA LEU 11 A 1 ATOM 1279 C C LEU 11 . . E 3 5.674 57.172 14.21 1 48.19 ? C LEU 11 A 1 ATOM 1280 O O LEU 11 . . E 3 6.018 58.334 14.108 1 53.63 ? O LEU 11 A 1 ATOM 1281 C CB LEU 11 . . E 3 6.748 55.448 12.848 1 40.81 ? CB LEU 11 A 1 ATOM 1282 C CG LEU 11 . . E 3 7.149 53.988 12.77 1 49.49 ? CG LEU 11 A 1 ATOM 1283 C CD1 LEU 11 . . E 3 5.858 53.214 12.714 1 48.62 ? CD1 LEU 11 A 1 ATOM 1284 C CD2 LEU 11 . . E 3 7.965 53.656 11.529 1 41.29 ? CD2 LEU 11 A 1 ATOM 1285 N N GLU 12 . . E 3 4.4 56.798 14.329 1 50.85 ? N GLU 12 A 1 ATOM 1286 C CA GLU 12 . . E 3 3.323 57.779 14.333 1 49.39 ? CA GLU 12 A 1 ATOM 1287 C C GLU 12 . . E 3 3.464 58.617 15.594 1 48.42 ? C GLU 12 A 1 ATOM 1288 O O GLU 12 . . E 3 3.225 59.827 15.559 1 49.37 ? O GLU 12 A 1 ATOM 1289 C CB GLU 12 . . E 3 1.938 57.119 14.341 1 45.68 ? CB GLU 12 A 1 ATOM 1290 C CG GLU 12 . . E 3 1.673 56.066 13.283 1 50.07 ? CG GLU 12 A 1 ATOM 1291 C CD GLU 12 . . E 3 2.09 54.67 13.73 1 53.41 ? CD GLU 12 A 1 ATOM 1292 O OE1 GLU 12 . . E 3 1.184 53.844 14.003 1 55 ? OE1 GLU 12 A 1 ATOM 1293 O OE2 GLU 12 . . E 3 3.31 54.397 13.809 1 44.63 ? OE2 GLU 12 A 1 ATOM 1294 N N TRP 13 . . E 3 3.839 57.968 16.704 1 45.38 ? N TRP 13 A 1 ATOM 1295 C CA TRP 13 . . E 3 4.074 58.684 17.957 1 43.86 ? CA TRP 13 A 1 ATOM 1296 C C TRP 13 . . E 3 5.007 59.848 17.597 1 45.13 ? C TRP 13 A 1 ATOM 1297 O O TRP 13 . . E 3 4.818 61.022 17.981 1 39.27 ? O TRP 13 A 1 ATOM 1298 C CB TRP 13 . . E 3 4.753 57.763 18.998 1 39.96 ? CB TRP 13 A 1 ATOM 1299 C CG TRP 13 . . E 3 5.078 58.541 20.211 1 36.61 ? CG TRP 13 A 1 ATOM 1300 C CD1 TRP 13 . . E 3 4.186 59.088 21.082 1 29.86 ? CD1 TRP 13 A 1 ATOM 1301 C CD2 TRP 13 . . E 3 6.38 58.964 20.64 1 32.23 ? CD2 TRP 13 A 1 ATOM 1302 N NE1 TRP 13 . . E 3 4.851 59.837 22.007 1 36.47 ? NE1 TRP 13 A 1 ATOM 1303 C CE2 TRP 13 . . E 3 6.199 59.778 21.758 1 33.72 ? CE2 TRP 13 A 1 ATOM 1304 C CE3 TRP 13 . . E 3 7.681 58.74 20.173 1 36.93 ? CE3 TRP 13 A 1 ATOM 1305 C CZ2 TRP 13 . . E 3 7.274 60.372 22.43 1 38.16 ? CZ2 TRP 13 A 1 ATOM 1306 C CZ3 TRP 13 . . E 3 8.75 59.329 20.837 1 34.21 ? CZ3 TRP 13 A 1 ATOM 1307 C CH2 TRP 13 . . E 3 8.538 60.134 21.948 1 37.51 ? CH2 TRP 13 A 1 ATOM 1308 N N PHE 14 . . E 3 6.008 59.469 16.811 1 45.34 ? N PHE 14 A 1 ATOM 1309 C CA PHE 14 . . E 3 7.007 60.371 16.256 1 46.89 ? CA PHE 14 A 1 ATOM 1310 C C PHE 14 . . E 3 6.349 61.489 15.381 1 43.87 ? C PHE 14 A 1 ATOM 1311 O O PHE 14 . . E 3 6.315 62.645 15.809 1 42.96 ? O PHE 14 A 1 ATOM 1312 C CB PHE 14 . . E 3 8.006 59.501 15.447 1 43.26 ? CB PHE 14 A 1 ATOM 1313 C CG PHE 14 . . E 3 8.946 60.27 14.577 1 37.28 ? CG PHE 14 A 1 ATOM 1314 C CD1 PHE 14 . . E 3 10.274 60.392 14.922 1 33.31 ? CD1 PHE 14 A 1 ATOM 1315 C CD2 PHE 14 . . E 3 8.497 60.868 13.413 1 34.21 ? CD2 PHE 14 A 1 ATOM 1316 C CE1 PHE 14 . . E 3 11.139 61.105 14.117 1 35.28 ? CE1 PHE 14 A 1 ATOM 1317 C CE2 PHE 14 . . E 3 9.363 61.582 12.61 1 36.36 ? CE2 PHE 14 A 1 ATOM 1318 C CZ PHE 14 . . E 3 10.688 61.701 12.967 1 28.58 ? CZ PHE 14 A 1 ATOM 1319 N N LEU 15 . . E 3 5.818 61.161 14.197 1 36.46 ? N LEU 15 A 1 ATOM 1320 C CA LEU 15 . . E 3 5.219 62.18 13.324 1 40.53 ? CA LEU 15 A 1 ATOM 1321 C C LEU 15 . . E 3 4.239 63.082 14.101 1 39.5 ? C LEU 15 A 1 ATOM 1322 O O LEU 15 . . E 3 4.209 64.303 13.927 1 35.01 ? O LEU 15 A 1 ATOM 1323 C CB LEU 15 . . E 3 4.453 61.535 12.142 1 38.33 ? CB LEU 15 A 1 ATOM 1324 C CG LEU 15 . . E 3 5.128 61.048 10.828 1 39.33 ? CG LEU 15 A 1 ATOM 1325 C CD1 LEU 15 . . E 3 6.073 59.848 11.004 1 34.09 ? CD1 LEU 15 A 1 ATOM 1326 C CD2 LEU 15 . . E 3 3.956 60.627 9.91 1 30 ? CD2 LEU 15 A 1 ATOM 1327 N N SER 16 . . E 3 3.448 62.505 14.987 1 39.44 ? N SER 16 A 1 ATOM 1328 C CA SER 16 . . E 3 2.518 63.328 15.727 1 41.31 ? CA SER 16 A 1 ATOM 1329 C C SER 16 . . E 3 3.234 64.413 16.568 1 39.87 ? C SER 16 A 1 ATOM 1330 O O SER 16 . . E 3 2.585 65.272 17.15 1 45.16 ? O SER 16 A 1 ATOM 1331 C CB SER 16 . . E 3 1.662 62.395 16.601 1 46.58 ? CB SER 16 A 1 ATOM 1332 O OG SER 16 . . E 3 2.422 61.481 17.397 1 49.64 ? OG SER 16 A 1 ATOM 1333 N N HIS 17 . . E 3 4.567 64.357 16.612 1 39.83 ? N HIS 17 A 1 ATOM 1334 C CA HIS 17 . . E 3 5.494 65.281 17.319 1 40.97 ? CA HIS 17 A 1 ATOM 1335 C C HIS 17 . . E 3 6.246 66.135 16.299 1 41.79 ? C HIS 17 A 1 ATOM 1336 O O HIS 17 . . E 3 6.967 67.087 16.627 1 35.53 ? O HIS 17 A 1 ATOM 1337 C CB HIS 17 . . E 3 6.595 64.549 18.101 1 50.69 ? CB HIS 17 A 1 ATOM 1338 C CG HIS 17 . . E 3 6.293 64.266 19.539 1 48.46 ? CG HIS 17 A 1 ATOM 1339 N ND1 HIS 17 . . E 3 6.935 64.927 20.565 1 44.43 ? ND1 HIS 17 A 1 ATOM 1340 C CD2 HIS 17 . . E 3 5.466 63.368 20.124 1 43.77 ? CD2 HIS 17 A 1 ATOM 1341 C CE1 HIS 17 . . E 3 6.52 64.445 21.724 1 51.84 ? CE1 HIS 17 A 1 ATOM 1342 N NE2 HIS 17 . . E 3 5.63 63.498 21.484 1 48.72 ? NE2 HIS 17 A 1 ATOM 1343 N N CYS 18 . . E 3 6.161 65.677 15.068 1 40.25 ? N CYS 18 A 1 ATOM 1344 C CA CYS 18 . . E 3 6.811 66.297 13.953 1 42.07 ? CA CYS 18 A 1 ATOM 1345 C C CYS 18 . . E 3 5.923 67.302 13.279 1 45.28 ? C CYS 18 A 1 ATOM 1346 O O CYS 18 . . E 3 4.756 67.489 13.635 1 47.68 ? O CYS 18 A 1 ATOM 1347 C CB CYS 18 . . E 3 7.204 65.25 12.944 1 35.09 ? CB CYS 18 A 1 ATOM 1348 S SG CYS 18 . . E 3 8.937 65.027 12.939 1 43.22 ? SG CYS 18 A 1 ATOM 1349 N N HIS 19 . . E 3 6.508 67.928 12.268 1 48.59 ? N HIS 19 A 1 ATOM 1350 C CA HIS 19 . . E 3 5.824 68.896 11.447 1 48.73 ? CA HIS 19 A 1 ATOM 1351 C C HIS 19 . . E 3 6.272 68.764 9.993 1 46.16 ? C HIS 19 A 1 ATOM 1352 O O HIS 19 . . E 3 7.434 69.021 9.612 1 34.73 ? O HIS 19 A 1 ATOM 1353 C CB HIS 19 . . E 3 6.095 70.312 11.978 1 50.3 ? CB HIS 19 A 1 ATOM 1354 C CG HIS 19 . . E 3 7.468 70.517 12.543 1 53.51 ? CG HIS 19 A 1 ATOM 1355 N ND1 HIS 19 . . E 3 8.552 70.886 11.773 1 55 ? ND1 HIS 19 A 1 ATOM 1356 C CD2 HIS 19 . . E 3 7.919 70.438 13.819 1 50.77 ? CD2 HIS 19 A 1 ATOM 1357 C CE1 HIS 19 . . E 3 9.611 71.032 12.556 1 52.85 ? CE1 HIS 19 A 1 ATOM 1358 N NE2 HIS 19 . . E 3 9.254 70.765 13.798 1 48.71 ? NE2 HIS 19 A 1 ATOM 1359 N N ILE 20 . . E 3 5.29 68.311 9.22 1 37.32 ? N ILE 20 A 1 ATOM 1360 C CA ILE 20 . . E 3 5.394 68.061 7.795 1 39.29 ? CA ILE 20 A 1 ATOM 1361 C C ILE 20 . . E 3 5.763 69.335 7.001 1 41.39 ? C ILE 20 A 1 ATOM 1362 O O ILE 20 . . E 3 5.781 70.441 7.549 1 37.73 ? O ILE 20 A 1 ATOM 1363 C CB ILE 20 . . E 3 4.026 67.474 7.3 1 34.82 ? CB ILE 20 A 1 ATOM 1364 C CG1 ILE 20 . . E 3 3.897 66.043 7.802 1 31.81 ? CG1 ILE 20 A 1 ATOM 1365 C CG2 ILE 20 . . E 3 3.923 67.486 5.809 1 30.47 ? CG2 ILE 20 A 1 ATOM 1366 C CD1 ILE 20 . . E 3 3.842 65.955 9.295 1 34.02 ? CD1 ILE 20 A 1 ATOM 1367 N N HIS 21 . . E 3 6.095 69.137 5.726 1 43.94 ? N HIS 21 A 1 ATOM 1368 C CA HIS 21 . . E 3 6.392 70.178 4.74 1 46.4 ? CA HIS 21 A 1 ATOM 1369 C C HIS 21 . . E 3 6.383 69.559 3.345 1 43.38 ? C HIS 21 A 1 ATOM 1370 O O HIS 21 . . E 3 6.986 68.518 3.103 1 48.89 ? O HIS 21 A 1 ATOM 1371 C CB HIS 21 . . E 3 7.764 70.824 4.993 1 41.6 ? CB HIS 21 A 1 ATOM 1372 C CG HIS 21 . . E 3 7.742 71.921 6.017 1 47.02 ? CG HIS 21 A 1 ATOM 1373 N ND1 HIS 21 . . E 3 6.572 72.492 6.475 1 55 ? ND1 HIS 21 A 1 ATOM 1374 C CD2 HIS 21 . . E 3 8.746 72.571 6.65 1 51.14 ? CD2 HIS 21 A 1 ATOM 1375 C CE1 HIS 21 . . E 3 6.854 73.448 7.342 1 53.19 ? CE1 HIS 21 A 1 ATOM 1376 N NE2 HIS 21 . . E 3 8.167 73.515 7.467 1 55 ? NE2 HIS 21 A 1 ATOM 1377 N N LYS 22 . . E 3 5.636 70.198 2.454 1 42.96 ? N LYS 22 A 1 ATOM 1378 C CA LYS 22 . . E 3 5.471 69.786 1.065 1 41.6 ? CA LYS 22 A 1 ATOM 1379 C C LYS 22 . . E 3 6.516 70.492 0.188 1 40.47 ? C LYS 22 A 1 ATOM 1380 O O LYS 22 . . E 3 6.629 71.729 0.228 1 39.52 ? O LYS 22 A 1 ATOM 1381 C CB LYS 22 . . E 3 4.061 70.155 0.609 1 45.46 ? CB LYS 22 A 1 ATOM 1382 C CG LYS 22 . . E 3 3.714 69.847 -0.848 1 46.46 ? CG LYS 22 A 1 ATOM 1383 C CD LYS 22 . . E 3 2.393 70.536 -1.238 1 45.44 ? CD LYS 22 A 1 ATOM 1384 C CE LYS 22 . . E 3 2.526 72.064 -1.438 1 44.76 ? CE LYS 22 A 1 ATOM 1385 N NZ LYS 22 . . E 3 1.169 72.693 -1.504 1 48.13 ? NZ LYS 22 A 1 ATOM 1386 N N TYR 23 . . E 3 7.281 69.698 -0.566 1 32.15 ? N TYR 23 A 1 ATOM 1387 C CA TYR 23 . . E 3 8.305 70.188 -1.475 1 26.93 ? CA TYR 23 A 1 ATOM 1388 C C TYR 23 . . E 3 7.986 69.795 -2.898 1 29.4 ? C TYR 23 A 1 ATOM 1389 O O TYR 23 . . E 3 7.261 68.849 -3.11 1 40.19 ? O TYR 23 A 1 ATOM 1390 C CB TYR 23 . . E 3 9.636 69.6 -1.147 1 35.11 ? CB TYR 23 A 1 ATOM 1391 C CG TYR 23 . . E 3 10.246 70.141 0.081 1 46.49 ? CG TYR 23 A 1 ATOM 1392 C CD1 TYR 23 . . E 3 10.549 69.297 1.133 1 48.26 ? CD1 TYR 23 A 1 ATOM 1393 C CD2 TYR 23 . . E 3 10.575 71.487 0.178 1 41.35 ? CD2 TYR 23 A 1 ATOM 1394 C CE1 TYR 23 . . E 3 11.173 69.768 2.253 1 47.73 ? CE1 TYR 23 A 1 ATOM 1395 C CE2 TYR 23 . . E 3 11.198 71.97 1.293 1 45.86 ? CE2 TYR 23 A 1 ATOM 1396 C CZ TYR 23 . . E 3 11.499 71.1 2.328 1 45.09 ? CZ TYR 23 A 1 ATOM 1397 O OH TYR 23 . . E 3 12.158 71.538 3.447 1 54.73 ? OH TYR 23 A 1 ATOM 1398 N N PRO 24 . . E 3 8.519 70.505 -3.892 1 28.77 ? N PRO 24 A 1 ATOM 1399 C CA PRO 24 . . E 3 8.359 70.105 -5.284 1 32.12 ? CA PRO 24 A 1 ATOM 1400 C C PRO 24 . . E 3 9.661 69.524 -5.85 1 37.05 ? C PRO 24 A 1 ATOM 1401 O O PRO 24 . . E 3 10.722 69.687 -5.251 1 35.29 ? O PRO 24 A 1 ATOM 1402 C CB PRO 24 . . E 3 7.907 71.396 -5.955 1 29.14 ? CB PRO 24 A 1 ATOM 1403 C CG PRO 24 . . E 3 7.927 72.443 -4.811 1 25.38 ? CG PRO 24 A 1 ATOM 1404 C CD PRO 24 . . E 3 8.971 71.906 -3.896 1 34.82 ? CD PRO 24 A 1 ATOM 1405 N N SER 25 . . E 3 9.58 68.888 -7.023 1 35.44 ? N SER 25 A 1 ATOM 1406 C CA SER 25 . . E 3 10.746 68.289 -7.69 1 36.35 ? CA SER 25 A 1 ATOM 1407 C C SER 25 . . E 3 11.931 69.226 -7.728 1 34.98 ? C SER 25 A 1 ATOM 1408 O O SER 25 . . E 3 11.78 70.419 -7.594 1 40.3 ? O SER 25 A 1 ATOM 1409 C CB SER 25 . . E 3 10.446 67.919 -9.149 1 36.05 ? CB SER 25 A 1 ATOM 1410 O OG SER 25 . . E 3 9.524 66.849 -9.298 1 38.54 ? OG SER 25 A 1 ATOM 1411 N N LYS 26 . . E 3 13.11 68.652 -7.898 1 38.91 ? N LYS 26 A 1 ATOM 1412 C CA LYS 26 . . E 3 14.361 69.379 -8.066 1 43.4 ? CA LYS 26 A 1 ATOM 1413 C C LYS 26 . . E 3 14.684 70.381 -6.96 1 42.65 ? C LYS 26 A 1 ATOM 1414 O O LYS 26 . . E 3 15.727 71.03 -7.032 1 44.39 ? O LYS 26 A 1 ATOM 1415 C CB LYS 26 . . E 3 14.326 70.102 -9.419 1 48.32 ? CB LYS 26 A 1 ATOM 1416 C CG LYS 26 . . E 3 13.773 69.185 -10.538 1 55 ? CG LYS 26 A 1 ATOM 1417 C CD LYS 26 . . E 3 13.659 69.842 -11.912 1 55 ? CD LYS 26 A 1 ATOM 1418 C CE LYS 26 . . E 3 12.983 68.907 -12.927 1 52.54 ? CE LYS 26 A 1 ATOM 1419 N NZ LYS 26 . . E 3 11.515 68.689 -12.681 1 50.27 ? NZ LYS 26 A 1 ATOM 1420 N N SER 27 . . E 3 13.842 70.518 -5.938 1 44.08 ? N SER 27 A 1 ATOM 1421 C CA SER 27 . . E 3 14.147 71.491 -4.89 1 45.04 ? CA SER 27 A 1 ATOM 1422 C C SER 27 . . E 3 15.132 70.934 -3.855 1 42.88 ? C SER 27 A 1 ATOM 1423 O O SER 27 . . E 3 14.901 69.883 -3.271 1 48.86 ? O SER 27 A 1 ATOM 1424 C CB SER 27 . . E 3 12.841 71.941 -4.193 1 48.09 ? CB SER 27 A 1 ATOM 1425 O OG SER 27 . . E 3 12.187 70.914 -3.474 1 50.03 ? OG SER 27 A 1 ATOM 1426 N N THR 28 . . E 3 16.234 71.652 -3.646 1 38.52 ? N THR 28 A 1 ATOM 1427 C CA THR 28 . . E 3 17.302 71.277 -2.717 1 33.94 ? CA THR 28 A 1 ATOM 1428 C C THR 28 . . E 3 16.951 71.447 -1.231 1 33.13 ? C THR 28 A 1 ATOM 1429 O O THR 28 . . E 3 17.212 72.513 -0.654 1 25.29 ? O THR 28 A 1 ATOM 1430 C CB THR 28 . . E 3 18.52 72.094 -3.033 1 24.84 ? CB THR 28 A 1 ATOM 1431 O OG1 THR 28 . . E 3 18.094 73.307 -3.655 1 25.04 ? OG1 THR 28 A 1 ATOM 1432 C CG2 THR 28 . . E 3 19.459 71.33 -3.988 1 36.26 ? CG2 THR 28 A 1 ATOM 1433 N N LEU 29 . . E 3 16.406 70.376 -0.637 1 19.29 ? N LEU 29 A 1 ATOM 1434 C CA LEU 29 . . E 3 15.966 70.32 0.747 1 13.31 ? CA LEU 29 A 1 ATOM 1435 C C LEU 29 . . E 3 17.042 70.645 1.806 1 14.48 ? C LEU 29 A 1 ATOM 1436 O O LEU 29 . . E 3 16.647 71.213 2.819 1 17.2 ? O LEU 29 A 1 ATOM 1437 C CB LEU 29 . . E 3 15.39 68.945 1.007 1 10.9 ? CB LEU 29 A 1 ATOM 1438 C CG LEU 29 . . E 3 14.463 68.503 -0.145 1 15.99 ? CG LEU 29 A 1 ATOM 1439 C CD1 LEU 29 . . E 3 13.659 67.337 0.302 1 16.93 ? CD1 LEU 29 A 1 ATOM 1440 C CD2 LEU 29 . . E 3 13.484 69.552 -0.501 1 21.7 ? CD2 LEU 29 A 1 ATOM 1441 N N ILE 30 . . E 3 18.35 70.363 1.58 1 6.4 ? N ILE 30 A 1 ATOM 1442 C CA ILE 30 . . E 3 19.481 70.651 2.529 1 6 ? CA ILE 30 A 1 ATOM 1443 C C ILE 30 . . E 3 20.685 71.177 1.727 1 7.34 ? C ILE 30 A 1 ATOM 1444 O O ILE 30 . . E 3 20.682 70.918 0.536 1 20.38 ? O ILE 30 A 1 ATOM 1445 C CB ILE 30 . . E 3 19.889 69.335 3.292 1 7.78 ? CB ILE 30 A 1 ATOM 1446 C CG1 ILE 30 . . E 3 18.765 68.949 4.218 1 6 ? CG1 ILE 30 A 1 ATOM 1447 C CG2 ILE 30 . . E 3 21.148 69.512 4.092 1 6 ? CG2 ILE 30 A 1 ATOM 1448 C CD1 ILE 30 . . E 3 18.97 67.594 4.806 1 18.06 ? CD1 ILE 30 A 1 ATOM 1449 N N HIS 31 . . E 3 21.712 71.863 2.261 1 6 ? N HIS 31 A 1 ATOM 1450 C CA HIS 31 . . E 3 22.828 72.336 1.367 1 6 ? CA HIS 31 A 1 ATOM 1451 C C HIS 31 . . E 3 24.172 72.194 2.035 1 7.49 ? C HIS 31 A 1 ATOM 1452 O O HIS 31 . . E 3 24.26 72.538 3.182 1 26.83 ? O HIS 31 A 1 ATOM 1453 C CB HIS 31 . . E 3 22.624 73.788 1.009 1 23.36 ? CB HIS 31 A 1 ATOM 1454 C CG HIS 31 . . E 3 21.309 74.073 0.361 1 28.04 ? CG HIS 31 A 1 ATOM 1455 N ND1 HIS 31 . . E 3 20.107 73.878 1.006 1 29.13 ? ND1 HIS 31 A 1 ATOM 1456 C CD2 HIS 31 . . E 3 21.007 74.543 -0.871 1 24.71 ? CD2 HIS 31 A 1 ATOM 1457 C CE1 HIS 31 . . E 3 19.116 74.215 0.199 1 32.34 ? CE1 HIS 31 A 1 ATOM 1458 N NE2 HIS 31 . . E 3 19.637 74.621 -0.947 1 33.23 ? NE2 HIS 31 A 1 ATOM 1459 N N GLN 32 . . E 3 25.231 71.811 1.329 1 17.63 ? N GLN 32 A 1 ATOM 1460 C CA GLN 32 . . E 3 26.532 71.427 1.956 1 25.34 ? CA GLN 32 A 1 ATOM 1461 C C GLN 32 . . E 3 27.324 72.622 2.574 1 33.05 ? C GLN 32 A 1 ATOM 1462 O O GLN 32 . . E 3 28.359 73.073 2.017 1 36.48 ? O GLN 32 A 1 ATOM 1463 C CB GLN 32 . . E 3 27.485 70.752 0.948 1 22.58 ? CB GLN 32 A 1 ATOM 1464 C CG GLN 32 . . E 3 28.828 70.391 1.59 1 19.58 ? CG GLN 32 A 1 ATOM 1465 C CD GLN 32 . . E 3 29.864 69.858 0.642 1 33.4 ? CD GLN 32 A 1 ATOM 1466 O OE1 GLN 32 . . E 3 29.568 69.203 -0.371 1 30.23 ? OE1 GLN 32 A 1 ATOM 1467 N NE2 GLN 32 . . E 3 31.118 70.132 0.973 1 34.65 ? NE2 GLN 32 A 1 ATOM 1468 N N GLY 33 . . E 3 26.924 73.052 3.775 1 43.34 ? N GLY 33 A 1 ATOM 1469 C CA GLY 33 . . E 3 27.665 74.087 4.511 1 40.74 ? CA GLY 33 A 1 ATOM 1470 C C GLY 33 . . E 3 26.95 74.577 5.773 1 36.94 ? C GLY 33 A 1 ATOM 1471 O O GLY 33 . . E 3 27.582 74.917 6.789 1 38.11 ? O GLY 33 A 1 ATOM 1472 N N GLU 34 . . E 3 25.622 74.583 5.685 1 30.01 ? N GLU 34 A 1 ATOM 1473 C CA GLU 34 . . E 3 24.758 75.094 6.719 1 30.03 ? CA GLU 34 A 1 ATOM 1474 C C GLU 34 . . E 3 24.793 74.245 7.942 1 35.11 ? C GLU 34 A 1 ATOM 1475 O O GLU 34 . . E 3 25.306 73.137 7.881 1 39.63 ? O GLU 34 A 1 ATOM 1476 C CB GLU 34 . . E 3 23.369 75.199 6.143 1 28.77 ? CB GLU 34 A 1 ATOM 1477 C CG GLU 34 . . E 3 23.443 76.116 4.917 1 36.46 ? CG GLU 34 A 1 ATOM 1478 C CD GLU 34 . . E 3 22.106 76.575 4.396 1 42.77 ? CD GLU 34 A 1 ATOM 1479 O OE1 GLU 34 . . E 3 22.088 77.175 3.295 1 37.62 ? OE1 GLU 34 A 1 ATOM 1480 O OE2 GLU 34 . . E 3 21.089 76.341 5.091 1 43.2 ? OE2 GLU 34 A 1 ATOM 1481 N N LYS 35 . . E 3 24.295 74.786 9.056 1 26.7 ? N LYS 35 A 1 ATOM 1482 C CA LYS 35 . . E 3 24.335 74.085 10.336 1 26.96 ? CA LYS 35 A 1 ATOM 1483 C C LYS 35 . . E 3 23.241 73.049 10.512 1 32.69 ? C LYS 35 A 1 ATOM 1484 O O LYS 35 . . E 3 22.077 73.331 10.24 1 37 ? O LYS 35 A 1 ATOM 1485 C CB LYS 35 . . E 3 24.244 75.089 11.485 1 42.35 ? CB LYS 35 A 1 ATOM 1486 C CG LYS 35 . . E 3 25.571 75.562 12.101 1 42.72 ? CG LYS 35 A 1 ATOM 1487 C CD LYS 35 . . E 3 26.516 76.176 11.096 1 46.67 ? CD LYS 35 A 1 ATOM 1488 C CE LYS 35 . . E 3 27.373 75.155 10.344 1 52.49 ? CE LYS 35 A 1 ATOM 1489 N NZ LYS 35 . . E 3 28.418 74.537 11.25 1 55 ? NZ LYS 35 A 1 ATOM 1490 N N ALA 36 . . E 3 23.628 71.851 10.964 1 33.84 ? N ALA 36 A 1 ATOM 1491 C CA ALA 36 . . E 3 22.678 70.757 11.186 1 27.47 ? CA ALA 36 A 1 ATOM 1492 C C ALA 36 . . E 3 22.014 70.968 12.555 1 24.01 ? C ALA 36 A 1 ATOM 1493 O O ALA 36 . . E 3 22.718 71.151 13.551 1 6.55 ? O ALA 36 A 1 ATOM 1494 C CB ALA 36 . . E 3 23.432 69.445 11.131 1 6 ? CB ALA 36 A 1 ATOM 1495 N N GLU 37 . . E 3 20.676 70.898 12.601 1 24.57 ? N GLU 37 A 1 ATOM 1496 C CA GLU 37 . . E 3 19.877 71.172 13.806 1 27.42 ? CA GLU 37 A 1 ATOM 1497 C C GLU 37 . . E 3 18.461 70.57 13.745 1 31.32 ? C GLU 37 A 1 ATOM 1498 O O GLU 37 . . E 3 17.75 70.582 14.751 1 37 ? O GLU 37 A 1 ATOM 1499 C CB GLU 37 . . E 3 19.762 72.674 13.982 1 32.59 ? CB GLU 37 A 1 ATOM 1500 C CG GLU 37 . . E 3 18.775 73.254 12.954 1 36.79 ? CG GLU 37 A 1 ATOM 1501 C CD GLU 37 . . E 3 18.909 72.639 11.55 1 34.96 ? CD GLU 37 A 1 ATOM 1502 O OE1 GLU 37 . . E 3 20.009 72.58 10.957 1 34.45 ? OE1 GLU 37 A 1 ATOM 1503 O OE2 GLU 37 . . E 3 17.891 72.185 11.022 1 34.02 ? OE2 GLU 37 A 1 ATOM 1504 N N THR 38 . . E 3 18.061 70.099 12.561 1 31.87 ? N THR 38 A 1 ATOM 1505 C CA THR 38 . . E 3 16.763 69.45 12.254 1 27.46 ? CA THR 38 A 1 ATOM 1506 C C THR 38 . . E 3 17.103 68.08 11.662 1 21.46 ? C THR 38 A 1 ATOM 1507 O O THR 38 . . E 3 18.174 67.9 11.109 1 20.91 ? O THR 38 A 1 ATOM 1508 C CB THR 38 . . E 3 15.916 70.235 11.17 1 33.31 ? CB THR 38 A 1 ATOM 1509 O OG1 THR 38 . . E 3 15.691 71.56 11.632 1 36.18 ? OG1 THR 38 A 1 ATOM 1510 C CG2 THR 38 . . E 3 14.556 69.61 10.933 1 39.15 ? CG2 THR 38 A 1 ATOM 1511 N N LEU 39 . . E 3 16.175 67.149 11.736 1 14.76 ? N LEU 39 A 1 ATOM 1512 C CA LEU 39 . . E 3 16.364 65.794 11.292 1 18.37 ? CA LEU 39 A 1 ATOM 1513 C C LEU 39 . . E 3 15.127 65.494 10.543 1 23.98 ? C LEU 39 A 1 ATOM 1514 O O LEU 39 . . E 3 14.094 65.347 11.161 1 30.72 ? O LEU 39 A 1 ATOM 1515 C CB LEU 39 . . E 3 16.504 64.852 12.5 1 24.33 ? CB LEU 39 A 1 ATOM 1516 C CG LEU 39 . . E 3 16.183 63.373 12.289 1 27.54 ? CG LEU 39 A 1 ATOM 1517 C CD1 LEU 39 . . E 3 17.306 62.675 11.568 1 32.63 ? CD1 LEU 39 A 1 ATOM 1518 C CD2 LEU 39 . . E 3 15.996 62.735 13.609 1 30.74 ? CD2 LEU 39 A 1 ATOM 1519 N N TYR 40 . . E 3 15.208 65.437 9.218 1 26.1 ? N TYR 40 A 1 ATOM 1520 C CA TYR 40 . . E 3 14.026 65.199 8.385 1 26.88 ? CA TYR 40 A 1 ATOM 1521 C C TYR 40 . . E 3 13.616 63.74 8.387 1 25.83 ? C TYR 40 A 1 ATOM 1522 O O TYR 40 . . E 3 14.32 62.856 8.866 1 35.53 ? O TYR 40 A 1 ATOM 1523 C CB TYR 40 . . E 3 14.307 65.668 6.927 1 25.89 ? CB TYR 40 A 1 ATOM 1524 C CG TYR 40 . . E 3 14.768 67.12 6.856 1 31.74 ? CG TYR 40 A 1 ATOM 1525 C CD1 TYR 40 . . E 3 16.084 67.444 7.176 1 33.19 ? CD1 TYR 40 A 1 ATOM 1526 C CD2 TYR 40 . . E 3 13.894 68.166 6.501 1 23.12 ? CD2 TYR 40 A 1 ATOM 1527 C CE1 TYR 40 . . E 3 16.543 68.754 7.157 1 40.13 ? CE1 TYR 40 A 1 ATOM 1528 C CE2 TYR 40 . . E 3 14.347 69.497 6.481 1 30.05 ? CE2 TYR 40 A 1 ATOM 1529 C CZ TYR 40 . . E 3 15.688 69.784 6.814 1 39.57 ? CZ TYR 40 A 1 ATOM 1530 O OH TYR 40 . . E 3 16.232 71.069 6.805 1 43.94 ? OH TYR 40 A 1 ATOM 1531 N N TYR 41 . . E 3 12.473 63.512 7.783 1 18.85 ? N TYR 41 A 1 ATOM 1532 C CA TYR 41 . . E 3 11.884 62.195 7.647 1 17.23 ? CA TYR 41 A 1 ATOM 1533 C C TYR 41 . . E 3 11 62.26 6.388 1 20.33 ? C TYR 41 A 1 ATOM 1534 O O TYR 41 . . E 3 10.108 63.108 6.332 1 29.73 ? O TYR 41 A 1 ATOM 1535 C CB TYR 41 . . E 3 11.053 61.899 8.885 1 22.54 ? CB TYR 41 A 1 ATOM 1536 C CG TYR 41 . . E 3 10.404 60.566 8.775 1 23.25 ? CG TYR 41 A 1 ATOM 1537 C CD1 TYR 41 . . E 3 9.041 60.461 8.544 1 30.43 ? CD1 TYR 41 A 1 ATOM 1538 C CD2 TYR 41 . . E 3 11.149 59.405 8.846 1 28.35 ? CD2 TYR 41 A 1 ATOM 1539 C CE1 TYR 41 . . E 3 8.448 59.246 8.383 1 28.16 ? CE1 TYR 41 A 1 ATOM 1540 C CE2 TYR 41 . . E 3 10.558 58.182 8.685 1 26.29 ? CE2 TYR 41 A 1 ATOM 1541 C CZ TYR 41 . . E 3 9.214 58.115 8.451 1 26.78 ? CZ TYR 41 A 1 ATOM 1542 O OH TYR 41 . . E 3 8.613 56.899 8.245 1 40.04 ? OH TYR 41 A 1 ATOM 1543 N N ILE 42 . . E 3 11.223 61.384 5.407 1 25.22 ? N ILE 42 A 1 ATOM 1544 C CA ILE 42 . . E 3 10.508 61.418 4.113 1 29.55 ? CA ILE 42 A 1 ATOM 1545 C C ILE 42 . . E 3 9.097 60.766 4.072 1 30.5 ? C ILE 42 A 1 ATOM 1546 O O ILE 42 . . E 3 8.937 59.57 3.787 1 33.7 ? O ILE 42 A 1 ATOM 1547 C CB ILE 42 . . E 3 11.399 60.756 3.008 1 25.15 ? CB ILE 42 A 1 ATOM 1548 C CG1 ILE 42 . . E 3 12.791 61.393 2.982 1 27.91 ? CG1 ILE 42 A 1 ATOM 1549 C CG2 ILE 42 . . E 3 10.815 61.014 1.643 1 33.96 ? CG2 ILE 42 A 1 ATOM 1550 C CD1 ILE 42 . . E 3 13.62 60.983 1.766 1 21.39 ? CD1 ILE 42 A 1 ATOM 1551 N N VAL 43 . . E 3 8.067 61.573 4.305 1 25.63 ? N VAL 43 A 1 ATOM 1552 C CA VAL 43 . . E 3 6.711 61.072 4.319 1 24.7 ? CA VAL 43 A 1 ATOM 1553 C C VAL 43 . . E 3 6.4 60.453 2.991 1 26.36 ? C VAL 43 A 1 ATOM 1554 O O VAL 43 . . E 3 6.246 59.249 2.908 1 30.84 ? O VAL 43 A 1 ATOM 1555 C CB VAL 43 . . E 3 5.727 62.168 4.555 1 25.96 ? CB VAL 43 A 1 ATOM 1556 C CG1 VAL 43 . . E 3 4.342 61.56 4.745 1 31.89 ? CG1 VAL 43 A 1 ATOM 1557 C CG2 VAL 43 . . E 3 6.151 62.972 5.763 1 37.01 ? CG2 VAL 43 A 1 ATOM 1558 N N LYS 44 . . E 3 6.334 61.276 1.948 1 30.92 ? N LYS 44 A 1 ATOM 1559 C CA LYS 44 . . E 3 6.056 60.831 0.574 1 27.91 ? CA LYS 44 A 1 ATOM 1560 C C LYS 44 . . E 3 7.105 61.394 -0.353 1 31.55 ? C LYS 44 A 1 ATOM 1561 O O LYS 44 . . E 3 7.423 62.577 -0.232 1 37.24 ? O LYS 44 A 1 ATOM 1562 C CB LYS 44 . . E 3 4.689 61.324 0.116 1 33.1 ? CB LYS 44 A 1 ATOM 1563 C CG LYS 44 . . E 3 4.479 61.47 -1.403 1 39.56 ? CG LYS 44 A 1 ATOM 1564 C CD LYS 44 . . E 3 3.076 62.049 -1.709 1 43.2 ? CD LYS 44 A 1 ATOM 1565 C CE LYS 44 . . E 3 2.888 63.449 -1.052 1 51.21 ? CE LYS 44 A 1 ATOM 1566 N NZ LYS 44 . . E 3 1.512 64.075 -1.019 1 40.62 ? NZ LYS 44 A 1 ATOM 1567 N N GLY 45 . . E 3 7.669 60.545 -1.225 1 33.47 ? N GLY 45 A 1 ATOM 1568 C CA GLY 45 . . E 3 8.641 60.985 -2.223 1 33.84 ? CA GLY 45 A 1 ATOM 1569 C C GLY 45 . . E 3 10.026 60.354 -2.156 1 29.69 ? C GLY 45 A 1 ATOM 1570 O O GLY 45 . . E 3 10.291 59.471 -1.346 1 32.11 ? O GLY 45 A 1 ATOM 1571 N N SER 46 . . E 3 10.899 60.826 -3.043 1 16.92 ? N SER 46 A 1 ATOM 1572 C CA SER 46 . . E 3 12.294 60.422 -3.136 1 17.1 ? CA SER 46 A 1 ATOM 1573 C C SER 46 . . E 3 13.149 61.689 -3.264 1 15.96 ? C SER 46 A 1 ATOM 1574 O O SER 46 . . E 3 12.738 62.687 -3.893 1 20.03 ? O SER 46 A 1 ATOM 1575 C CB SER 46 . . E 3 12.548 59.564 -4.373 1 21.99 ? CB SER 46 A 1 ATOM 1576 O OG SER 46 . . E 3 11.518 58.611 -4.519 1 36 ? OG SER 46 A 1 ATOM 1577 N N VAL 47 . . E 3 14.357 61.602 -2.742 1 7.03 ? N VAL 47 A 1 ATOM 1578 C CA VAL 47 . . E 3 15.281 62.7 -2.706 1 6 ? CA VAL 47 A 1 ATOM 1579 C C VAL 47 . . E 3 16.665 62.189 -3.107 1 7.63 ? C VAL 47 A 1 ATOM 1580 O O VAL 47 . . E 3 16.897 60.989 -3.058 1 23.7 ? O VAL 47 A 1 ATOM 1581 C CB VAL 47 . . E 3 15.257 63.259 -1.282 1 17.01 ? CB VAL 47 A 1 ATOM 1582 C CG1 VAL 47 . . E 3 16.31 62.573 -0.442 1 18.43 ? CG1 VAL 47 A 1 ATOM 1583 C CG2 VAL 47 . . E 3 15.422 64.734 -1.334 1 27.34 ? CG2 VAL 47 A 1 ATOM 1584 N N ALA 48 . . E 3 17.598 63.039 -3.509 1 6.41 ? N ALA 48 A 1 ATOM 1585 C CA ALA 48 . . E 3 18.915 62.499 -3.868 1 7.21 ? CA ALA 48 A 1 ATOM 1586 C C ALA 48 . . E 3 20.034 63.166 -3.057 1 7.1 ? C ALA 48 A 1 ATOM 1587 O O ALA 48 . . E 3 20.008 64.34 -2.819 1 15.44 ? O ALA 48 A 1 ATOM 1588 C CB ALA 48 . . E 3 19.162 62.704 -5.362 1 9.69 ? CB ALA 48 A 1 ATOM 1589 N N VAL 49 . . E 3 21.006 62.412 -2.592 1 7.28 ? N VAL 49 A 1 ATOM 1590 C CA VAL 49 . . E 3 22.082 62.992 -1.825 1 6 ? CA VAL 49 A 1 ATOM 1591 C C VAL 49 . . E 3 23.231 63.077 -2.761 1 6 ? C VAL 49 A 1 ATOM 1592 O O VAL 49 . . E 3 23.531 62.076 -3.408 1 15.08 ? O VAL 49 A 1 ATOM 1593 C CB VAL 49 . . E 3 22.529 62.1 -0.605 1 6 ? CB VAL 49 A 1 ATOM 1594 C CG1 VAL 49 . . E 3 23.614 62.837 0.275 1 6.77 ? CG1 VAL 49 A 1 ATOM 1595 C CG2 VAL 49 . . E 3 21.35 61.778 0.21 1 6 ? CG2 VAL 49 A 1 ATOM 1596 N N LEU 50 . . E 3 23.882 64.231 -2.83 1 8.56 ? N LEU 50 A 1 ATOM 1597 C CA LEU 50 . . E 3 25.047 64.424 -3.708 1 9.23 ? CA LEU 50 A 1 ATOM 1598 C C LEU 50 . . E 3 25.957 65.53 -3.153 1 9.79 ? C LEU 50 A 1 ATOM 1599 O O LEU 50 . . E 3 25.537 66.375 -2.357 1 15.61 ? O LEU 50 A 1 ATOM 1600 C CB LEU 50 . . E 3 24.551 64.786 -5.113 1 12.64 ? CB LEU 50 A 1 ATOM 1601 C CG LEU 50 . . E 3 23.551 65.951 -5.265 1 13.96 ? CG LEU 50 A 1 ATOM 1602 C CD1 LEU 50 . . E 3 24.253 67.224 -5.68 1 15.34 ? CD1 LEU 50 A 1 ATOM 1603 C CD2 LEU 50 . . E 3 22.586 65.625 -6.337 1 11.99 ? CD2 LEU 50 A 1 ATOM 1604 N N ILE 51 . . E 3 27.212 65.472 -3.537 1 6 ? N ILE 51 A 1 ATOM 1605 C CA ILE 51 . . E 3 28.216 66.427 -3.141 1 11.11 ? CA ILE 51 A 1 ATOM 1606 C C ILE 51 . . E 3 28.655 67.136 -4.42 1 15.65 ? C ILE 51 A 1 ATOM 1607 O O ILE 51 . . E 3 28.068 66.92 -5.475 1 15.27 ? O ILE 51 A 1 ATOM 1608 C CB ILE 51 . . E 3 29.476 65.728 -2.475 1 17.15 ? CB ILE 51 A 1 ATOM 1609 C CG1 ILE 51 . . E 3 29.656 64.289 -3.023 1 14.36 ? CG1 ILE 51 A 1 ATOM 1610 C CG2 ILE 51 . . E 3 29.323 65.764 -0.992 1 23.73 ? CG2 ILE 51 A 1 ATOM 1611 C CD1 ILE 51 . . E 3 30.974 63.599 -2.695 1 6 ? CD1 ILE 51 A 1 ATOM 1612 N N LYS 52 . . E 3 29.693 67.959 -4.369 1 22.44 ? N LYS 52 A 1 ATOM 1613 C CA LYS 52 . . E 3 30.108 68.628 -5.596 1 20.38 ? CA LYS 52 A 1 ATOM 1614 C C LYS 52 . . E 3 31.587 68.725 -5.688 1 22.43 ? C LYS 52 A 1 ATOM 1615 O O LYS 52 . . E 3 32.302 68.658 -4.689 1 21.19 ? O LYS 52 A 1 ATOM 1616 C CB LYS 52 . . E 3 29.522 70.046 -5.682 1 28.41 ? CB LYS 52 A 1 ATOM 1617 C CG LYS 52 . . E 3 28.058 70.08 -6.134 1 31.04 ? CG LYS 52 A 1 ATOM 1618 C CD LYS 52 . . E 3 27.343 71.403 -5.92 1 36.18 ? CD LYS 52 A 1 ATOM 1619 C CE LYS 52 . . E 3 27.987 72.582 -6.629 1 41.84 ? CE LYS 52 A 1 ATOM 1620 N NZ LYS 52 . . E 3 27.03 73.73 -6.488 1 41.22 ? NZ LYS 52 A 1 ATOM 1621 N N ASP 53 . . E 3 32.008 68.837 -6.937 1 34.02 ? N ASP 53 A 1 ATOM 1622 C CA ASP 53 . . E 3 33.384 69.003 -7.35 1 40.67 ? CA ASP 53 A 1 ATOM 1623 C C ASP 53 . . E 3 33.751 70.462 -7.129 1 41.31 ? C ASP 53 A 1 ATOM 1624 O O ASP 53 . . E 3 32.881 71.326 -7.115 1 43.84 ? O ASP 53 A 1 ATOM 1625 C CB ASP 53 . . E 3 33.477 68.581 -8.823 1 47.56 ? CB ASP 53 A 1 ATOM 1626 C CG ASP 53 . . E 3 34.229 69.556 -9.693 1 51.22 ? CG ASP 53 A 1 ATOM 1627 O OD1 ASP 53 . . E 3 35.353 69.966 -9.336 1 55 ? OD1 ASP 53 A 1 ATOM 1628 O OD2 ASP 53 . . E 3 33.685 69.9 -10.761 1 52.6 ? OD2 ASP 53 A 1 ATOM 1629 N N GLU 54 . . E 3 35.036 70.744 -7.006 1 39.04 ? N GLU 54 A 1 ATOM 1630 C CA GLU 54 . . E 3 35.502 72.093 -6.731 1 43.86 ? CA GLU 54 A 1 ATOM 1631 C C GLU 54 . . E 3 34.884 73.156 -7.653 1 46.87 ? C GLU 54 A 1 ATOM 1632 O O GLU 54 . . E 3 34.958 74.366 -7.361 1 47.75 ? O GLU 54 A 1 ATOM 1633 C CB GLU 54 . . E 3 37.016 72.107 -6.852 1 45.27 ? CB GLU 54 A 1 ATOM 1634 C CG GLU 54 . . E 3 37.712 71.097 -5.923 1 50.95 ? CG GLU 54 A 1 ATOM 1635 C CD GLU 54 . . E 3 37.478 69.623 -6.307 1 51.54 ? CD GLU 54 A 1 ATOM 1636 O OE1 GLU 54 . . E 3 37.701 69.268 -7.49 1 48.23 ? OE1 GLU 54 A 1 ATOM 1637 O OE2 GLU 54 . . E 3 37.074 68.825 -5.427 1 54.62 ? OE2 GLU 54 A 1 ATOM 1638 N N GLU 55 . . E 3 34.269 72.694 -8.747 1 45.46 ? N GLU 55 A 1 ATOM 1639 C CA GLU 55 . . E 3 33.633 73.572 -9.719 1 42.78 ? CA GLU 55 A 1 ATOM 1640 C C GLU 55 . . E 3 32.198 73.153 -10.124 1 37.52 ? C GLU 55 A 1 ATOM 1641 O O GLU 55 . . E 3 31.67 73.617 -11.145 1 38.04 ? O GLU 55 A 1 ATOM 1642 C CB GLU 55 . . E 3 34.511 73.651 -10.982 1 45.25 ? CB GLU 55 A 1 ATOM 1643 C CG GLU 55 . . E 3 35.959 74.135 -10.752 1 53.87 ? CG GLU 55 A 1 ATOM 1644 C CD GLU 55 . . E 3 36.046 75.472 -10.019 1 49.85 ? CD GLU 55 A 1 ATOM 1645 O OE1 GLU 55 . . E 3 35.313 76.426 -10.387 1 48.93 ? OE1 GLU 55 A 1 ATOM 1646 O OE2 GLU 55 . . E 3 36.857 75.546 -9.068 1 51.97 ? OE2 GLU 55 A 1 ATOM 1647 N N GLY 56 . . E 3 31.555 72.273 -9.375 1 24.83 ? N GLY 56 A 1 ATOM 1648 C CA GLY 56 . . E 3 30.199 71.989 -9.762 1 24.43 ? CA GLY 56 A 1 ATOM 1649 C C GLY 56 . . E 3 29.922 70.586 -10.196 1 21.38 ? C GLY 56 A 1 ATOM 1650 O O GLY 56 . . E 3 28.78 70.191 -10.114 1 35.28 ? O GLY 56 A 1 ATOM 1651 N N LYS 57 . . E 3 30.884 69.822 -10.679 1 17.1 ? N LYS 57 A 1 ATOM 1652 C CA LYS 57 . . E 3 30.536 68.465 -11.059 1 12.63 ? CA LYS 57 A 1 ATOM 1653 C C LYS 57 . . E 3 29.951 67.777 -9.837 1 13.37 ? C LYS 57 A 1 ATOM 1654 O O LYS 57 . . E 3 30.558 67.721 -8.781 1 18.45 ? O LYS 57 A 1 ATOM 1655 C CB LYS 57 . . E 3 31.775 67.708 -11.537 1 25.65 ? CB LYS 57 A 1 ATOM 1656 C CG LYS 57 . . E 3 31.671 66.192 -11.77 1 37.17 ? CG LYS 57 A 1 ATOM 1657 C CD LYS 57 . . E 3 30.701 65.785 -12.899 1 49.62 ? CD LYS 57 A 1 ATOM 1658 C CE LYS 57 . . E 3 30.905 64.308 -13.371 1 47.06 ? CE LYS 57 A 1 ATOM 1659 N NZ LYS 57 . . E 3 30.004 63.9 -14.522 1 39.56 ? NZ LYS 57 A 1 ATOM 1660 N N GLU 58 . . E 3 28.727 67.311 -10 1 10.43 ? N GLU 58 A 1 ATOM 1661 C CA GLU 58 . . E 3 28.072 66.576 -8.966 1 11.37 ? CA GLU 58 A 1 ATOM 1662 C C GLU 58 . . E 3 28.541 65.125 -9.032 1 14.73 ? C GLU 58 A 1 ATOM 1663 O O GLU 58 . . E 3 29.151 64.735 -10.011 1 24.78 ? O GLU 58 A 1 ATOM 1664 C CB GLU 58 . . E 3 26.559 66.683 -9.166 1 25.3 ? CB GLU 58 A 1 ATOM 1665 C CG GLU 58 . . E 3 26.072 68.127 -9.195 1 29.25 ? CG GLU 58 A 1 ATOM 1666 C CD GLU 58 . . E 3 24.557 68.268 -9.137 1 36.69 ? CD GLU 58 A 1 ATOM 1667 O OE1 GLU 58 . . E 3 24.073 69.418 -9.133 1 36.06 ? OE1 GLU 58 A 1 ATOM 1668 O OE2 GLU 58 . . E 3 23.838 67.245 -9.077 1 40.91 ? OE2 GLU 58 A 1 ATOM 1669 N N MET 59 . . E 3 28.25 64.365 -7.981 1 9.85 ? N MET 59 A 1 ATOM 1670 C CA MET 59 . . E 3 28.563 62.946 -7.777 1 6 ? CA MET 59 A 1 ATOM 1671 C C MET 59 . . E 3 27.441 62.518 -6.871 1 7.8 ? C MET 59 A 1 ATOM 1672 O O MET 59 . . E 3 27.509 62.757 -5.683 1 27.55 ? O MET 59 A 1 ATOM 1673 C CB MET 59 . . E 3 29.885 62.741 -7.026 1 17.09 ? CB MET 59 A 1 ATOM 1674 C CG MET 59 . . E 3 30.725 61.395 -7.18 1 24.34 ? CG MET 59 A 1 ATOM 1675 S SD MET 59 . . E 3 29.955 59.781 -6.747 1 32.69 ? SD MET 59 A 1 ATOM 1676 C CE MET 59 . . E 3 30.903 58.743 -7.804 1 24.75 ? CE MET 59 A 1 ATOM 1677 N N ILE 60 . . E 3 26.345 61.996 -7.405 1 11.68 ? N ILE 60 A 1 ATOM 1678 C CA ILE 60 . . E 3 25.287 61.537 -6.52 1 8.06 ? CA ILE 60 A 1 ATOM 1679 C C ILE 60 . . E 3 25.776 60.408 -5.584 1 12.64 ? C ILE 60 A 1 ATOM 1680 O O ILE 60 . . E 3 26.314 59.405 -6.055 1 10.42 ? O ILE 60 A 1 ATOM 1681 C CB ILE 60 . . E 3 24.162 60.992 -7.29 1 7.69 ? CB ILE 60 A 1 ATOM 1682 C CG1 ILE 60 . . E 3 23.555 62.08 -8.158 1 6 ? CG1 ILE 60 A 1 ATOM 1683 C CG2 ILE 60 . . E 3 23.2 60.391 -6.325 1 8.49 ? CG2 ILE 60 A 1 ATOM 1684 C CD1 ILE 60 . . E 3 22.294 61.637 -8.806 1 6 ? CD1 ILE 60 A 1 ATOM 1685 N N LEU 61 . . E 3 25.606 60.576 -4.274 1 17.04 ? N LEU 61 A 1 ATOM 1686 C CA LEU 61 . . E 3 26.032 59.558 -3.287 1 14.85 ? CA LEU 61 A 1 ATOM 1687 C C LEU 61 . . E 3 25.047 58.442 -3.116 1 15.71 ? C LEU 61 A 1 ATOM 1688 O O LEU 61 . . E 3 25.488 57.314 -2.943 1 13.65 ? O LEU 61 A 1 ATOM 1689 C CB LEU 61 . . E 3 26.231 60.106 -1.869 1 7.01 ? CB LEU 61 A 1 ATOM 1690 C CG LEU 61 . . E 3 27.579 60.698 -1.564 1 9.87 ? CG LEU 61 A 1 ATOM 1691 C CD1 LEU 61 . . E 3 27.713 60.911 -0.077 1 6.62 ? CD1 LEU 61 A 1 ATOM 1692 C CD2 LEU 61 . . E 3 28.637 59.762 -2.054 1 11.64 ? CD2 LEU 61 A 1 ATOM 1693 N N SER 62 . . E 3 23.748 58.781 -3.081 1 13.52 ? N SER 62 A 1 ATOM 1694 C CA SER 62 . . E 3 22.621 57.837 -2.913 1 12.7 ? CA SER 62 A 1 ATOM 1695 C C SER 62 . . E 3 21.274 58.536 -3.104 1 14.27 ? C SER 62 A 1 ATOM 1696 O O SER 62 . . E 3 21.203 59.749 -3.002 1 21.89 ? O SER 62 A 1 ATOM 1697 C CB SER 62 . . E 3 22.678 57.216 -1.495 1 18.25 ? CB SER 62 A 1 ATOM 1698 O OG SER 62 . . E 3 21.555 56.392 -1.167 1 22.32 ? OG SER 62 A 1 ATOM 1699 N N TYR 63 . . E 3 20.211 57.803 -3.427 1 16.66 ? N TYR 63 A 1 ATOM 1700 C CA TYR 63 . . E 3 18.88 58.425 -3.463 1 17.17 ? CA TYR 63 A 1 ATOM 1701 C C TYR 63 . . E 3 18.262 57.974 -2.158 1 22.08 ? C TYR 63 A 1 ATOM 1702 O O TYR 63 . . E 3 18.661 56.939 -1.62 1 26.67 ? O TYR 63 A 1 ATOM 1703 C CB TYR 63 . . E 3 17.972 57.917 -4.611 1 25.46 ? CB TYR 63 A 1 ATOM 1704 C CG TYR 63 . . E 3 18.406 58.316 -6.006 1 26.6 ? CG TYR 63 A 1 ATOM 1705 C CD1 TYR 63 . . E 3 18.601 59.643 -6.354 1 27.88 ? CD1 TYR 63 A 1 ATOM 1706 C CD2 TYR 63 . . E 3 18.65 57.354 -6.977 1 29.79 ? CD2 TYR 63 A 1 ATOM 1707 C CE1 TYR 63 . . E 3 19.04 59.994 -7.643 1 30.6 ? CE1 TYR 63 A 1 ATOM 1708 C CE2 TYR 63 . . E 3 19.084 57.694 -8.262 1 30.5 ? CE2 TYR 63 A 1 ATOM 1709 C CZ TYR 63 . . E 3 19.28 59.008 -8.589 1 31.72 ? CZ TYR 63 A 1 ATOM 1710 O OH TYR 63 . . E 3 19.732 59.312 -9.854 1 23.33 ? OH TYR 63 A 1 ATOM 1711 N N LEU 64 . . E 3 17.295 58.717 -1.641 1 27.35 ? N LEU 64 A 1 ATOM 1712 C CA LEU 64 . . E 3 16.679 58.38 -0.365 1 26.74 ? CA LEU 64 A 1 ATOM 1713 C C LEU 64 . . E 3 15.184 58.367 -0.605 1 30.54 ? C LEU 64 A 1 ATOM 1714 O O LEU 64 . . E 3 14.69 59.34 -1.158 1 25.17 ? O LEU 64 A 1 ATOM 1715 C CB LEU 64 . . E 3 17.076 59.438 0.652 1 6.73 ? CB LEU 64 A 1 ATOM 1716 C CG LEU 64 . . E 3 17.895 59.013 1.845 1 6 ? CG LEU 64 A 1 ATOM 1717 C CD1 LEU 64 . . E 3 19.095 58.273 1.438 1 8.98 ? CD1 LEU 64 A 1 ATOM 1718 C CD2 LEU 64 . . E 3 18.322 60.189 2.555 1 6 ? CD2 LEU 64 A 1 ATOM 1719 N N ASN 65 . . E 3 14.477 57.292 -0.226 1 35.25 ? N ASN 65 A 1 ATOM 1720 C CA ASN 65 . . E 3 13.029 57.16 -0.498 1 30.63 ? CA ASN 65 A 1 ATOM 1721 C C ASN 65 . . E 3 12.106 57.385 0.73 1 28.38 ? C ASN 65 A 1 ATOM 1722 O O ASN 65 . . E 3 12.578 57.708 1.833 1 23.29 ? O ASN 65 A 1 ATOM 1723 C CB ASN 65 . . E 3 12.768 55.764 -1.093 1 29.39 ? CB ASN 65 A 1 ATOM 1724 C CG ASN 65 . . E 3 13.589 55.492 -2.353 1 22.64 ? CG ASN 65 A 1 ATOM 1725 O OD1 ASN 65 . . E 3 14.793 55.23 -2.286 1 22.55 ? OD1 ASN 65 A 1 ATOM 1726 N ND2 ASN 65 . . E 3 12.927 55.54 -3.508 1 21.44 ? ND2 ASN 65 A 1 ATOM 1727 N N GLN 66 . . E 3 10.794 57.196 0.562 1 22.94 ? N GLN 66 A 1 ATOM 1728 C CA GLN 66 . . E 3 9.914 57.467 1.68 1 22.12 ? CA GLN 66 A 1 ATOM 1729 C C GLN 66 . . E 3 10.164 56.488 2.766 1 27.93 ? C GLN 66 A 1 ATOM 1730 O O GLN 66 . . E 3 10.397 55.305 2.536 1 35.38 ? O GLN 66 A 1 ATOM 1731 C CB GLN 66 . . E 3 8.425 57.405 1.288 1 24.81 ? CB GLN 66 A 1 ATOM 1732 C CG GLN 66 . . E 3 7.767 56.099 0.817 1 23.84 ? CG GLN 66 A 1 ATOM 1733 C CD GLN 66 . . E 3 6.221 56.271 0.708 1 34.69 ? CD GLN 66 A 1 ATOM 1734 O OE1 GLN 66 . . E 3 5.548 55.659 -0.126 1 39.05 ? OE1 GLN 66 A 1 ATOM 1735 N NE2 GLN 66 . . E 3 5.667 57.121 1.563 1 31 ? NE2 GLN 66 A 1 ATOM 1736 N N GLY 67 . . E 3 10.133 56.997 3.977 1 28.63 ? N GLY 67 A 1 ATOM 1737 C CA GLY 67 . . E 3 10.386 56.138 5.09 1 26.95 ? CA GLY 67 A 1 ATOM 1738 C C GLY 67 . . E 3 11.853 56.192 5.355 1 27.89 ? C GLY 67 A 1 ATOM 1739 O O GLY 67 . . E 3 12.395 55.242 5.878 1 37.41 ? O GLY 67 A 1 ATOM 1740 N N ASP 68 . . E 3 12.517 57.28 4.983 1 24.35 ? N ASP 68 A 1 ATOM 1741 C CA ASP 68 . . E 3 13.945 57.4 5.301 1 26.61 ? CA ASP 68 A 1 ATOM 1742 C C ASP 68 . . E 3 14.165 58.634 6.184 1 23.54 ? C ASP 68 A 1 ATOM 1743 O O ASP 68 . . E 3 13.338 59.517 6.172 1 26.06 ? O ASP 68 A 1 ATOM 1744 C CB ASP 68 . . E 3 14.763 57.521 4.001 1 22.95 ? CB ASP 68 A 1 ATOM 1745 C CG ASP 68 . . E 3 15.496 56.224 3.626 1 24.75 ? CG ASP 68 A 1 ATOM 1746 O OD1 ASP 68 . . E 3 15.106 55.504 2.676 1 13.07 ? OD1 ASP 68 A 1 ATOM 1747 O OD2 ASP 68 . . E 3 16.5 55.935 4.305 1 30.67 ? OD2 ASP 68 A 1 ATOM 1748 N N PHE 69 . . E 3 15.213 58.681 6.998 1 20.68 ? N PHE 69 A 1 ATOM 1749 C CA PHE 69 . . E 3 15.493 59.879 7.797 1 19.92 ? CA PHE 69 A 1 ATOM 1750 C C PHE 69 . . E 3 16.525 60.739 7.053 1 20.69 ? C PHE 69 A 1 ATOM 1751 O O PHE 69 . . E 3 17.391 60.174 6.396 1 26.1 ? O PHE 69 A 1 ATOM 1752 C CB PHE 69 . . E 3 16.095 59.522 9.149 1 28.8 ? CB PHE 69 A 1 ATOM 1753 C CG PHE 69 . . E 3 15.138 58.927 10.137 1 34.08 ? CG PHE 69 A 1 ATOM 1754 C CD1 PHE 69 . . E 3 14.123 59.702 10.695 1 28.93 ? CD1 PHE 69 A 1 ATOM 1755 C CD2 PHE 69 . . E 3 15.277 57.587 10.539 1 38.04 ? CD2 PHE 69 A 1 ATOM 1756 C CE1 PHE 69 . . E 3 13.255 59.15 11.641 1 32.17 ? CE1 PHE 69 A 1 ATOM 1757 C CE2 PHE 69 . . E 3 14.425 57.023 11.476 1 30.56 ? CE2 PHE 69 A 1 ATOM 1758 C CZ PHE 69 . . E 3 13.403 57.81 12.031 1 32.26 ? CZ PHE 69 A 1 ATOM 1759 N N ILE 70 . . E 3 16.49 62.072 7.157 1 18.58 ? N ILE 70 A 1 ATOM 1760 C CA ILE 70 . . E 3 17.498 62.892 6.454 1 26.28 ? CA ILE 70 A 1 ATOM 1761 C C ILE 70 . . E 3 18.234 63.861 7.38 1 30.93 ? C ILE 70 A 1 ATOM 1762 O O ILE 70 . . E 3 17.638 64.501 8.238 1 43.35 ? O ILE 70 A 1 ATOM 1763 C CB ILE 70 . . E 3 16.92 63.804 5.355 1 34.75 ? CB ILE 70 A 1 ATOM 1764 C CG1 ILE 70 . . E 3 16.022 63.039 4.387 1 38.94 ? CG1 ILE 70 A 1 ATOM 1765 C CG2 ILE 70 . . E 3 18.074 64.35 4.546 1 37.06 ? CG2 ILE 70 A 1 ATOM 1766 C CD1 ILE 70 . . E 3 15.3 63.97 3.381 1 44.51 ? CD1 ILE 70 A 1 ATOM 1767 N N GLY 71 . . E 3 19.535 64.015 7.178 1 33.69 ? N GLY 71 A 1 ATOM 1768 C CA GLY 71 . . E 3 20.282 64.937 8.009 1 25.56 ? CA GLY 71 A 1 ATOM 1769 C C GLY 71 . . E 3 20.388 64.425 9.431 1 24.7 ? C GLY 71 A 1 ATOM 1770 O O GLY 71 . . E 3 20.198 65.192 10.371 1 29.91 ? O GLY 71 A 1 ATOM 1771 N N GLU 72 . . E 3 20.71 63.141 9.601 1 13.93 ? N GLU 72 A 1 ATOM 1772 C CA GLU 72 . . E 3 20.832 62.623 10.936 1 12.48 ? CA GLU 72 A 1 ATOM 1773 C C GLU 72 . . E 3 22.274 62.67 11.391 1 11.3 ? C GLU 72 A 1 ATOM 1774 O O GLU 72 . . E 3 22.589 62.2 12.474 1 17.78 ? O GLU 72 A 1 ATOM 1775 C CB GLU 72 . . E 3 20.317 61.171 11.013 1 13.01 ? CB GLU 72 A 1 ATOM 1776 C CG GLU 72 . . E 3 21.236 60.065 10.399 1 18.25 ? CG GLU 72 A 1 ATOM 1777 C CD GLU 72 . . E 3 21.276 60.043 8.866 1 16.76 ? CD GLU 72 A 1 ATOM 1778 O OE1 GLU 72 . . E 3 20.306 60.513 8.239 1 11.12 ? OE1 GLU 72 A 1 ATOM 1779 O OE2 GLU 72 . . E 3 22.277 59.551 8.294 1 15.76 ? OE2 GLU 72 A 1 ATOM 1780 N N LEU 73 . . E 3 23.179 63.23 10.607 1 9.81 ? N LEU 73 A 1 ATOM 1781 C CA LEU 73 . . E 3 24.587 63.222 11.057 1 13.82 ? CA LEU 73 A 1 ATOM 1782 C C LEU 73 . . E 3 24.964 64.32 12.05 1 17.22 ? C LEU 73 A 1 ATOM 1783 O O LEU 73 . . E 3 26.076 64.349 12.539 1 14.89 ? O LEU 73 A 1 ATOM 1784 C CB LEU 73 . . E 3 25.527 63.298 9.836 1 14.15 ? CB LEU 73 A 1 ATOM 1785 C CG LEU 73 . . E 3 25.782 61.937 9.125 1 14.99 ? CG LEU 73 A 1 ATOM 1786 C CD1 LEU 73 . . E 3 24.86 60.857 9.671 1 21.16 ? CD1 LEU 73 A 1 ATOM 1787 C CD2 LEU 73 . . E 3 25.495 62.078 7.629 1 8.97 ? CD2 LEU 73 A 1 ATOM 1788 N N GLY 74 . . E 3 24.038 65.217 12.375 1 30.27 ? N GLY 74 A 1 ATOM 1789 C CA GLY 74 . . E 3 24.353 66.27 13.328 1 33.67 ? CA GLY 74 A 1 ATOM 1790 C C GLY 74 . . E 3 23.872 65.896 14.713 1 34.03 ? C GLY 74 A 1 ATOM 1791 O O GLY 74 . . E 3 24.427 66.303 15.737 1 39.53 ? O GLY 74 A 1 ATOM 1792 N N LEU 75 . . E 3 22.829 65.08 14.708 1 26.27 ? N LEU 75 A 1 ATOM 1793 C CA LEU 75 . . E 3 22.162 64.571 15.881 1 23.17 ? CA LEU 75 A 1 ATOM 1794 C C LEU 75 . . E 3 23.062 64.115 17.022 1 25.64 ? C LEU 75 A 1 ATOM 1795 O O LEU 75 . . E 3 22.563 63.981 18.131 1 34.35 ? O LEU 75 A 1 ATOM 1796 C CB LEU 75 . . E 3 21.299 63.421 15.455 1 29.9 ? CB LEU 75 A 1 ATOM 1797 C CG LEU 75 . . E 3 20.41 62.799 16.499 1 40.14 ? CG LEU 75 A 1 ATOM 1798 C CD1 LEU 75 . . E 3 19.48 63.847 17.131 1 35.25 ? CD1 LEU 75 A 1 ATOM 1799 C CD2 LEU 75 . . E 3 19.632 61.691 15.802 1 46.55 ? CD2 LEU 75 A 1 ATOM 1800 N N PHE 76 . . E 3 24.351 63.863 16.776 1 29.39 ? N PHE 76 A 1 ATOM 1801 C CA PHE 76 . . E 3 25.232 63.328 17.823 1 30.43 ? CA PHE 76 A 1 ATOM 1802 C C PHE 76 . . E 3 26.43 64.224 18.119 1 33.08 ? C PHE 76 A 1 ATOM 1803 O O PHE 76 . . E 3 27.47 63.721 18.556 1 39.56 ? O PHE 76 A 1 ATOM 1804 C CB PHE 76 . . E 3 25.825 61.946 17.45 1 36.92 ? CB PHE 76 A 1 ATOM 1805 C CG PHE 76 . . E 3 24.898 61.037 16.711 1 38.34 ? CG PHE 76 A 1 ATOM 1806 C CD1 PHE 76 . . E 3 24.024 60.212 17.377 1 39.9 ? CD1 PHE 76 A 1 ATOM 1807 C CD2 PHE 76 . . E 3 24.899 61.026 15.33 1 38.51 ? CD2 PHE 76 A 1 ATOM 1808 C CE1 PHE 76 . . E 3 23.163 59.392 16.668 1 39.12 ? CE1 PHE 76 A 1 ATOM 1809 C CE2 PHE 76 . . E 3 24.045 60.211 14.625 1 34.14 ? CE2 PHE 76 A 1 ATOM 1810 C CZ PHE 76 . . E 3 23.179 59.4 15.298 1 25.35 ? CZ PHE 76 A 1 ATOM 1811 N N GLU 77 . . E 3 26.336 65.522 17.878 1 31.61 ? N GLU 77 A 1 ATOM 1812 C CA GLU 77 . . E 3 27.451 66.404 18.189 1 33.42 ? CA GLU 77 A 1 ATOM 1813 C C GLU 77 . . E 3 26.985 67.802 17.924 1 35.76 ? C GLU 77 A 1 ATOM 1814 O O GLU 77 . . E 3 25.972 67.976 17.278 1 46.52 ? O GLU 77 A 1 ATOM 1815 C CB GLU 77 . . E 3 28.675 66.042 17.322 1 34.97 ? CB GLU 77 A 1 ATOM 1816 C CG GLU 77 . . E 3 29.904 66.925 17.598 1 51.06 ? CG GLU 77 A 1 ATOM 1817 C CD GLU 77 . . E 3 31.263 66.279 17.279 1 55 ? CD GLU 77 A 1 ATOM 1818 O OE1 GLU 77 . . E 3 31.515 65.16 17.79 1 55 ? OE1 GLU 77 A 1 ATOM 1819 O OE2 GLU 77 . . E 3 32.085 66.893 16.549 1 54.67 ? OE2 GLU 77 A 1 ATOM 1820 N N GLU 78 . . E 3 27.679 68.809 18.42 1 41.85 ? N GLU 78 A 1 ATOM 1821 C CA GLU 78 . . E 3 27.189 70.174 18.243 1 44.81 ? CA GLU 78 A 1 ATOM 1822 C C GLU 78 . . E 3 27.858 70.93 17.107 1 45.88 ? C GLU 78 A 1 ATOM 1823 O O GLU 78 . . E 3 29.008 70.645 16.77 1 47.34 ? O GLU 78 A 1 ATOM 1824 C CB GLU 78 . . E 3 27.391 70.971 19.536 1 45.21 ? CB GLU 78 A 1 ATOM 1825 C CG GLU 78 . . E 3 26.689 70.419 20.792 1 45.88 ? CG GLU 78 A 1 ATOM 1826 C CD GLU 78 . . E 3 25.188 70.692 20.848 1 43.78 ? CD GLU 78 A 1 ATOM 1827 O OE1 GLU 78 . . E 3 24.748 71.674 20.201 1 43.55 ? OE1 GLU 78 A 1 ATOM 1828 O OE2 GLU 78 . . E 3 24.475 69.923 21.551 1 37.15 ? OE2 GLU 78 A 1 ATOM 1829 N N GLY 79 . . E 3 27.102 71.872 16.529 1 46.22 ? N GLY 79 A 1 ATOM 1830 C CA GLY 79 . . E 3 27.586 72.776 15.489 1 48.69 ? CA GLY 79 A 1 ATOM 1831 C C GLY 79 . . E 3 28.298 72.166 14.276 1 42.68 ? C GLY 79 A 1 ATOM 1832 O O GLY 79 . . E 3 29.325 72.698 13.778 1 30.47 ? O GLY 79 A 1 ATOM 1833 N N GLN 80 . . E 3 27.772 71.053 13.783 1 45.11 ? N GLN 80 A 1 ATOM 1834 C CA GLN 80 . . E 3 28.36 70.473 12.601 1 42.89 ? CA GLN 80 A 1 ATOM 1835 C C GLN 80 . . E 3 27.525 70.938 11.42 1 41.23 ? C GLN 80 A 1 ATOM 1836 O O GLN 80 . . E 3 26.302 71.124 11.541 1 39.58 ? O GLN 80 A 1 ATOM 1837 C CB GLN 80 . . E 3 28.359 68.94 12.715 1 46.42 ? CB GLN 80 A 1 ATOM 1838 C CG GLN 80 . . E 3 29.252 68.388 13.832 1 43.16 ? CG GLN 80 A 1 ATOM 1839 C CD GLN 80 . . E 3 29.474 66.891 13.706 1 48.16 ? CD GLN 80 A 1 ATOM 1840 O OE1 GLN 80 . . E 3 30.557 66.429 13.31 1 42.62 ? OE1 GLN 80 A 1 ATOM 1841 N NE2 GLN 80 . . E 3 28.443 66.121 14.028 1 46.28 ? NE2 GLN 80 A 1 ATOM 1842 N N GLU 81 . . E 3 28.186 71.163 10.293 1 36.87 ? N GLU 81 A 1 ATOM 1843 C CA GLU 81 . . E 3 27.487 71.603 9.083 1 35.83 ? CA GLU 81 A 1 ATOM 1844 C C GLU 81 . . E 3 26.672 70.453 8.445 1 36.6 ? C GLU 81 A 1 ATOM 1845 O O GLU 81 . . E 3 26.724 69.319 8.936 1 35.61 ? O GLU 81 A 1 ATOM 1846 C CB GLU 81 . . E 3 28.524 72.129 8.107 1 41.66 ? CB GLU 81 A 1 ATOM 1847 C CG GLU 81 . . E 3 29.51 73.051 8.809 1 44.03 ? CG GLU 81 A 1 ATOM 1848 C CD GLU 81 . . E 3 30.367 73.852 7.879 1 49.44 ? CD GLU 81 A 1 ATOM 1849 O OE1 GLU 81 . . E 3 30.417 75.076 8.086 1 55 ? OE1 GLU 81 A 1 ATOM 1850 O OE2 GLU 81 . . E 3 30.989 73.283 6.958 1 48.69 ? OE2 GLU 81 A 1 ATOM 1851 N N ARG 82 . . E 3 25.895 70.748 7.396 1 27.15 ? N ARG 82 A 1 ATOM 1852 C CA ARG 82 . . E 3 25.13 69.725 6.672 1 23.9 ? CA ARG 82 A 1 ATOM 1853 C C ARG 82 . . E 3 26.166 69.218 5.662 1 20.67 ? C ARG 82 A 1 ATOM 1854 O O ARG 82 . . E 3 26.767 70.046 4.983 1 27.73 ? O ARG 82 A 1 ATOM 1855 C CB ARG 82 . . E 3 23.936 70.359 5.96 1 20.29 ? CB ARG 82 A 1 ATOM 1856 C CG ARG 82 . . E 3 22.982 71.156 6.834 1 26.02 ? CG ARG 82 A 1 ATOM 1857 C CD ARG 82 . . E 3 21.699 70.447 7.165 1 18.92 ? CD ARG 82 A 1 ATOM 1858 N NE ARG 82 . . E 3 21.919 69.244 7.969 1 41.63 ? NE ARG 82 A 1 ATOM 1859 C CZ ARG 82 . . E 3 20.977 68.632 8.691 1 38.51 ? CZ ARG 82 A 1 ATOM 1860 N NH1 ARG 82 . . E 3 19.715 69.089 8.731 1 33.68 ? NH1 ARG 82 A 1 ATOM 1861 N NH2 ARG 82 . . E 3 21.307 67.555 9.387 1 38.07 ? NH2 ARG 82 A 1 ATOM 1862 N N SER 83 . . E 3 26.376 67.905 5.537 1 10.76 ? N SER 83 A 1 ATOM 1863 C CA SER 83 . . E 3 27.491 67.424 4.701 1 11.3 ? CA SER 83 A 1 ATOM 1864 C C SER 83 . . E 3 27.305 67.181 3.208 1 6.17 ? C SER 83 A 1 ATOM 1865 O O SER 83 . . E 3 28.297 66.884 2.547 1 8.1 ? O SER 83 A 1 ATOM 1866 C CB SER 83 . . E 3 28.08 66.115 5.275 1 6 ? CB SER 83 A 1 ATOM 1867 O OG SER 83 . . E 3 27.145 65.043 5.227 1 10.48 ? OG SER 83 A 1 ATOM 1868 N N ALA 84 . . E 3 26.112 67.312 2.666 1 6 ? N ALA 84 A 1 ATOM 1869 C CA ALA 84 . . E 3 25.907 67.047 1.234 1 13.33 ? CA ALA 84 A 1 ATOM 1870 C C ALA 84 . . E 3 24.703 67.799 0.768 1 14.8 ? C ALA 84 A 1 ATOM 1871 O O ALA 84 . . E 3 24.214 68.695 1.449 1 19.43 ? O ALA 84 A 1 ATOM 1872 C CB ALA 84 . . E 3 25.678 65.541 0.972 1 22.03 ? CB ALA 84 A 1 ATOM 1873 N N TRP 85 . . E 3 24.214 67.43 -0.394 1 11.47 ? N TRP 85 A 1 ATOM 1874 C CA TRP 85 . . E 3 23.019 68.068 -0.873 1 11.4 ? CA TRP 85 A 1 ATOM 1875 C C TRP 85 . . E 3 21.912 67.055 -1.014 1 10.37 ? C TRP 85 A 1 ATOM 1876 O O TRP 85 . . E 3 22.139 65.862 -1.158 1 20.14 ? O TRP 85 A 1 ATOM 1877 C CB TRP 85 . . E 3 23.3 68.713 -2.199 1 21.53 ? CB TRP 85 A 1 ATOM 1878 C CG TRP 85 . . E 3 23.682 70.12 -2.147 1 21.1 ? CG TRP 85 A 1 ATOM 1879 C CD1 TRP 85 . . E 3 22.833 71.166 -2.15 1 21.65 ? CD1 TRP 85 A 1 ATOM 1880 C CD2 TRP 85 . . E 3 24.991 70.665 -2.223 1 12.05 ? CD2 TRP 85 A 1 ATOM 1881 N NE1 TRP 85 . . E 3 23.526 72.342 -2.251 1 13.68 ? NE1 TRP 85 A 1 ATOM 1882 C CE2 TRP 85 . . E 3 24.856 72.063 -2.303 1 15.41 ? CE2 TRP 85 A 1 ATOM 1883 C CE3 TRP 85 . . E 3 26.257 70.115 -2.251 1 13.77 ? CE3 TRP 85 A 1 ATOM 1884 C CZ2 TRP 85 . . E 3 25.934 72.918 -2.411 1 6.21 ? CZ2 TRP 85 A 1 ATOM 1885 C CZ3 TRP 85 . . E 3 27.344 70.964 -2.357 1 15.3 ? CZ3 TRP 85 A 1 ATOM 1886 C CH2 TRP 85 . . E 3 27.172 72.349 -2.442 1 18.9 ? CH2 TRP 85 A 1 ATOM 1887 N N VAL 86 . . E 3 20.703 67.544 -1.041 1 6 ? N VAL 86 A 1 ATOM 1888 C CA VAL 86 . . E 3 19.566 66.691 -1.097 1 6 ? CA VAL 86 A 1 ATOM 1889 C C VAL 86 . . E 3 18.48 67.505 -1.788 1 13.05 ? C VAL 86 A 1 ATOM 1890 O O VAL 86 . . E 3 18.044 68.556 -1.278 1 19.1 ? O VAL 86 A 1 ATOM 1891 C CB VAL 86 . . E 3 19.164 66.285 0.351 1 6 ? CB VAL 86 A 1 ATOM 1892 C CG1 VAL 86 . . E 3 17.905 65.475 0.357 1 7.7 ? CG1 VAL 86 A 1 ATOM 1893 C CG2 VAL 86 . . E 3 20.252 65.488 0.952 1 6 ? CG2 VAL 86 A 1 ATOM 1894 N N ARG 87 . . E 3 18.078 67.02 -2.96 1 17.12 ? N ARG 87 A 1 ATOM 1895 C CA ARG 87 . . E 3 17.091 67.633 -3.828 1 19.39 ? CA ARG 87 A 1 ATOM 1896 C C ARG 87 . . E 3 15.949 66.657 -4.071 1 23.02 ? C ARG 87 A 1 ATOM 1897 O O ARG 87 . . E 3 16.187 65.5 -4.343 1 27.12 ? O ARG 87 A 1 ATOM 1898 C CB ARG 87 . . E 3 17.784 68.008 -5.14 1 14.28 ? CB ARG 87 A 1 ATOM 1899 C CG ARG 87 . . E 3 16.849 68.186 -6.314 1 29.5 ? CG ARG 87 A 1 ATOM 1900 C CD ARG 87 . . E 3 17.57 68.425 -7.657 1 30.53 ? CD ARG 87 A 1 ATOM 1901 N NE ARG 87 . . E 3 18.262 67.287 -8.268 1 37.35 ? NE ARG 87 A 1 ATOM 1902 C CZ ARG 87 . . E 3 19.565 67.275 -8.582 1 42.86 ? CZ ARG 87 A 1 ATOM 1903 N NH1 ARG 87 . . E 3 20.323 68.349 -8.33 1 35.93 ? NH1 ARG 87 A 1 ATOM 1904 N NH2 ARG 87 . . E 3 20.115 66.203 -9.179 1 27.91 ? NH2 ARG 87 A 1 ATOM 1905 N N ALA 88 . . E 3 14.71 67.11 -3.974 1 30.45 ? N ALA 88 A 1 ATOM 1906 C CA ALA 88 . . E 3 13.575 66.227 -4.192 1 32.4 ? CA ALA 88 A 1 ATOM 1907 C C ALA 88 . . E 3 13.623 65.688 -5.59 1 33.41 ? C ALA 88 A 1 ATOM 1908 O O ALA 88 . . E 3 13.683 66.465 -6.532 1 42.77 ? O ALA 88 A 1 ATOM 1909 C CB ALA 88 . . E 3 12.311 66.975 -4.006 1 31.17 ? CB ALA 88 A 1 ATOM 1910 N N LYS 89 . . E 3 13.631 64.37 -5.734 1 32.75 ? N LYS 89 A 1 ATOM 1911 C CA LYS 89 . . E 3 13.653 63.75 -7.061 1 34.42 ? CA LYS 89 A 1 ATOM 1912 C C LYS 89 . . E 3 12.225 63.831 -7.615 1 30.9 ? C LYS 89 A 1 ATOM 1913 O O LYS 89 . . E 3 11.98 63.888 -8.825 1 32.55 ? O LYS 89 A 1 ATOM 1914 C CB LYS 89 . . E 3 14.12 62.293 -6.93 1 35.68 ? CB LYS 89 A 1 ATOM 1915 C CG LYS 89 . . E 3 14.923 61.824 -8.113 1 36.56 ? CG LYS 89 A 1 ATOM 1916 C CD LYS 89 . . E 3 15.513 60.411 -7.969 1 34.14 ? CD LYS 89 A 1 ATOM 1917 C CE LYS 89 . . E 3 14.535 59.261 -8.223 1 36.64 ? CE LYS 89 A 1 ATOM 1918 N NZ LYS 89 . . E 3 13.699 58.787 -7.09 1 31.48 ? NZ LYS 89 A 1 ATOM 1919 N N THR 90 . . E 3 11.295 63.843 -6.665 1 30.89 ? N THR 90 A 1 ATOM 1920 C CA THR 90 . . E 3 9.86 63.965 -6.886 1 32.73 ? CA THR 90 A 1 ATOM 1921 C C THR 90 . . E 3 9.328 64.859 -5.788 1 33.54 ? C THR 90 A 1 ATOM 1922 O O THR 90 . . E 3 10.102 65.461 -5.047 1 40.04 ? O THR 90 A 1 ATOM 1923 C CB THR 90 . . E 3 9.112 62.62 -6.779 1 34.98 ? CB THR 90 A 1 ATOM 1924 O OG1 THR 90 . . E 3 9.45 62.011 -5.531 1 39.57 ? OG1 THR 90 A 1 ATOM 1925 C CG2 THR 90 . . E 3 9.454 61.702 -7.948 1 40.12 ? CG2 THR 90 A 1 ATOM 1926 N N ALA 91 . . E 3 8.018 64.961 -5.675 1 25.85 ? N ALA 91 A 1 ATOM 1927 C CA ALA 91 . . E 3 7.469 65.797 -4.633 1 27.82 ? CA ALA 91 A 1 ATOM 1928 C C ALA 91 . . E 3 7.696 65.15 -3.272 1 33.09 ? C ALA 91 A 1 ATOM 1929 O O ALA 91 . . E 3 7.71 63.934 -3.167 1 40.41 ? O ALA 91 A 1 ATOM 1930 C CB ALA 91 . . E 3 6.001 65.988 -4.906 1 33.09 ? CB ALA 91 A 1 ATOM 1931 N N CYS 92 . . E 3 7.856 65.918 -2.207 1 36.14 ? N CYS 92 A 1 ATOM 1932 C CA CYS 92 . . E 3 8.078 65.22 -0.961 1 44.77 ? CA CYS 92 A 1 ATOM 1933 C C CYS 92 . . E 3 7.499 65.844 0.302 1 51.16 ? C CYS 92 A 1 ATOM 1934 O O CYS 92 . . E 3 7.872 66.968 0.679 1 55 ? O CYS 92 A 1 ATOM 1935 C CB CYS 92 . . E 3 9.562 65.046 -0.727 1 45.43 ? CB CYS 92 A 1 ATOM 1936 S SG CYS 92 . . E 3 10.418 64.677 -2.19 1 41.87 ? SG CYS 92 A 1 ATOM 1937 N N GLU 93 . . E 3 6.573 65.131 0.942 1 45.15 ? N GLU 93 A 1 ATOM 1938 C CA GLU 93 . . E 3 6.115 65.568 2.247 1 40.07 ? CA GLU 93 A 1 ATOM 1939 C C GLU 93 . . E 3 7.268 65.124 3.163 1 38.57 ? C GLU 93 A 1 ATOM 1940 O O GLU 93 . . E 3 7.531 63.93 3.29 1 46 ? O GLU 93 A 1 ATOM 1941 C CB GLU 93 . . E 3 4.852 64.846 2.683 1 40.37 ? CB GLU 93 A 1 ATOM 1942 C CG GLU 93 . . E 3 3.622 65.062 1.879 1 43.07 ? CG GLU 93 A 1 ATOM 1943 C CD GLU 93 . . E 3 2.458 64.267 2.448 1 46.73 ? CD GLU 93 A 1 ATOM 1944 O OE1 GLU 93 . . E 3 2.482 63.886 3.656 1 45.91 ? OE1 GLU 93 A 1 ATOM 1945 O OE2 GLU 93 . . E 3 1.512 64.026 1.669 1 50.53 ? OE2 GLU 93 A 1 ATOM 1946 N N VAL 94 . . E 3 7.953 66.063 3.784 1 25.26 ? N VAL 94 A 1 ATOM 1947 C CA VAL 94 . . E 3 9.118 65.773 4.592 1 19.52 ? CA VAL 94 A 1 ATOM 1948 C C VAL 94 . . E 3 8.897 66.29 5.995 1 22.16 ? C VAL 94 A 1 ATOM 1949 O O VAL 94 . . E 3 8.955 67.495 6.223 1 27.41 ? O VAL 94 A 1 ATOM 1950 C CB VAL 94 . . E 3 10.345 66.451 3.948 1 27.22 ? CB VAL 94 A 1 ATOM 1951 C CG1 VAL 94 . . E 3 11.586 66.291 4.798 1 34.77 ? CG1 VAL 94 A 1 ATOM 1952 C CG2 VAL 94 . . E 3 10.571 65.836 2.611 1 34.72 ? CG2 VAL 94 A 1 ATOM 1953 N N ALA 95 . . E 3 8.633 65.384 6.932 1 21.55 ? N ALA 95 A 1 ATOM 1954 C CA ALA 95 . . E 3 8.413 65.749 8.331 1 19.89 ? CA ALA 95 A 1 ATOM 1955 C C ALA 95 . . E 3 9.648 66.317 8.977 1 17.88 ? C ALA 95 A 1 ATOM 1956 O O ALA 95 . . E 3 10.783 66.018 8.599 1 20.23 ? O ALA 95 A 1 ATOM 1957 C CB ALA 95 . . E 3 7.982 64.536 9.155 1 23.5 ? CB ALA 95 A 1 ATOM 1958 N N GLU 96 . . E 3 9.41 67.107 10.005 1 25.98 ? N GLU 96 A 1 ATOM 1959 C CA GLU 96 . . E 3 10.49 67.661 10.767 1 29.5 ? CA GLU 96 A 1 ATOM 1960 C C GLU 96 . . E 3 10.201 67.791 12.252 1 33.73 ? C GLU 96 A 1 ATOM 1961 O O GLU 96 . . E 3 9.084 68.046 12.689 1 35.78 ? O GLU 96 A 1 ATOM 1962 C CB GLU 96 . . E 3 10.866 69.051 10.274 1 27.63 ? CB GLU 96 A 1 ATOM 1963 C CG GLU 96 . . E 3 11.637 69.106 9.007 1 32.63 ? CG GLU 96 A 1 ATOM 1964 C CD GLU 96 . . E 3 10.858 69.759 7.912 1 44.18 ? CD GLU 96 A 1 ATOM 1965 O OE1 GLU 96 . . E 3 11.466 70.476 7.088 1 45.71 ? OE1 GLU 96 A 1 ATOM 1966 O OE2 GLU 96 . . E 3 9.629 69.551 7.882 1 53.2 ? OE2 GLU 96 A 1 ATOM 1967 N N ILE 97 . . E 3 11.291 67.564 12.971 1 36.22 ? N ILE 97 A 1 ATOM 1968 C CA ILE 97 . . E 3 11.52 67.749 14.392 1 37.13 ? CA ILE 97 A 1 ATOM 1969 C C ILE 97 . . E 3 12.756 68.579 14.553 1 35.72 ? C ILE 97 A 1 ATOM 1970 O O ILE 97 . . E 3 13.247 69.075 13.552 1 32.79 ? O ILE 97 A 1 ATOM 1971 C CB ILE 97 . . E 3 11.823 66.431 15.203 1 36.02 ? CB ILE 97 A 1 ATOM 1972 C CG1 ILE 97 . . E 3 11.163 65.223 14.564 1 35.7 ? CG1 ILE 97 A 1 ATOM 1973 C CG2 ILE 97 . . E 3 11.213 66.545 16.624 1 24.59 ? CG2 ILE 97 A 1 ATOM 1974 C CD1 ILE 97 . . E 3 11.442 63.942 15.305 1 39.9 ? CD1 ILE 97 A 1 ATOM 1975 N N SER 98 . . E 3 13.287 68.758 15.749 1 40.49 ? N SER 98 A 1 ATOM 1976 C CA SER 98 . . E 3 14.551 69.491 15.807 1 43.85 ? CA SER 98 A 1 ATOM 1977 C C SER 98 . . E 3 15.48 68.575 16.566 1 42.09 ? C SER 98 A 1 ATOM 1978 O O SER 98 . . E 3 15.022 67.554 17.113 1 41.2 ? O SER 98 A 1 ATOM 1979 C CB SER 98 . . E 3 14.391 70.858 16.548 1 42.58 ? CB SER 98 A 1 ATOM 1980 O OG SER 98 . . E 3 14.027 70.74 17.91 1 44.95 ? OG SER 98 A 1 ATOM 1981 N N TYR 99 . . E 3 16.764 68.873 16.614 1 35.58 ? N TYR 99 A 1 ATOM 1982 C CA TYR 99 . . E 3 17.617 67.921 17.281 1 38.18 ? CA TYR 99 A 1 ATOM 1983 C C TYR 99 . . E 3 17.2 67.637 18.724 1 41.1 ? C TYR 99 A 1 ATOM 1984 O O TYR 99 . . E 3 17.006 66.472 19.136 1 35.74 ? O TYR 99 A 1 ATOM 1985 C CB TYR 99 . . E 3 19.056 68.436 17.217 1 32.98 ? CB TYR 99 A 1 ATOM 1986 C CG TYR 99 . . E 3 19.697 68.18 15.859 1 25.49 ? CG TYR 99 A 1 ATOM 1987 C CD1 TYR 99 . . E 3 18.969 67.607 14.814 1 29.95 ? CD1 TYR 99 A 1 ATOM 1988 C CD2 TYR 99 . . E 3 21.021 68.488 15.627 1 22.03 ? CD2 TYR 99 A 1 ATOM 1989 C CE1 TYR 99 . . E 3 19.544 67.349 13.585 1 23.04 ? CE1 TYR 99 A 1 ATOM 1990 C CE2 TYR 99 . . E 3 21.607 68.239 14.409 1 19.43 ? CE2 TYR 99 A 1 ATOM 1991 C CZ TYR 99 . . E 3 20.866 67.666 13.384 1 22.99 ? CZ TYR 99 A 1 ATOM 1992 O OH TYR 99 . . E 3 21.449 67.402 12.167 1 22.8 ? OH TYR 99 A 1 ATOM 1993 N N LYS 100 . . E 3 16.998 68.708 19.48 1 45.21 ? N LYS 100 A 1 ATOM 1994 C CA LYS 100 . . E 3 16.676 68.561 20.889 1 43 ? CA LYS 100 A 1 ATOM 1995 C C LYS 100 . . E 3 15.34 67.917 21.12 1 40.2 ? C LYS 100 A 1 ATOM 1996 O O LYS 100 . . E 3 15.254 67.016 21.96 1 41.22 ? O LYS 100 A 1 ATOM 1997 C CB LYS 100 . . E 3 16.724 69.934 21.591 1 35.73 ? CB LYS 100 A 1 ATOM 1998 C CG LYS 100 . . E 3 18.161 70.482 21.72 1 29.76 ? CG LYS 100 A 1 ATOM 1999 C CD LYS 100 . . E 3 18.414 71.768 20.923 1 33.34 ? CD LYS 100 A 1 ATOM 2000 C CE LYS 100 . . E 3 18.21 71.711 19.371 1 32.98 ? CE LYS 100 A 1 ATOM 2001 N NZ LYS 100 . . E 3 16.791 71.664 18.855 1 32.31 ? NZ LYS 100 A 1 ATOM 2002 N N LYS 101 . . E 3 14.299 68.313 20.396 1 24.97 ? N LYS 101 A 1 ATOM 2003 C CA LYS 101 . . E 3 13.056 67.66 20.732 1 29.84 ? CA LYS 101 A 1 ATOM 2004 C C LYS 101 . . E 3 13.182 66.176 20.428 1 37.14 ? C LYS 101 A 1 ATOM 2005 O O LYS 101 . . E 3 12.539 65.33 21.077 1 41.51 ? O LYS 101 A 1 ATOM 2006 C CB LYS 101 . . E 3 11.893 68.258 19.947 1 37.74 ? CB LYS 101 A 1 ATOM 2007 C CG LYS 101 . . E 3 10.519 67.818 20.523 1 43.67 ? CG LYS 101 A 1 ATOM 2008 C CD LYS 101 . . E 3 10.494 68.057 22.042 1 43.49 ? CD LYS 101 A 1 ATOM 2009 C CE LYS 101 . . E 3 9.179 67.691 22.696 1 50.32 ? CE LYS 101 A 1 ATOM 2010 N NZ LYS 101 . . E 3 9.374 67.623 24.18 1 43.61 ? NZ LYS 101 A 1 ATOM 2011 N N PHE 102 . . E 3 14.044 65.86 19.463 1 45.97 ? N PHE 102 A 1 ATOM 2012 C CA PHE 102 . . E 3 14.285 64.473 19.109 1 40.49 ? CA PHE 102 A 1 ATOM 2013 C C PHE 102 . . E 3 14.964 63.738 20.278 1 33.92 ? C PHE 102 A 1 ATOM 2014 O O PHE 102 . . E 3 14.473 62.698 20.702 1 35.16 ? O PHE 102 A 1 ATOM 2015 C CB PHE 102 . . E 3 15.173 64.382 17.859 1 30.78 ? CB PHE 102 A 1 ATOM 2016 C CG PHE 102 . . E 3 15.397 62.981 17.421 1 19.48 ? CG PHE 102 A 1 ATOM 2017 C CD1 PHE 102 . . E 3 14.377 62.268 16.87 1 21.14 ? CD1 PHE 102 A 1 ATOM 2018 C CD2 PHE 102 . . E 3 16.623 62.382 17.582 1 26.31 ? CD2 PHE 102 A 1 ATOM 2019 C CE1 PHE 102 . . E 3 14.565 60.979 16.484 1 25.78 ? CE1 PHE 102 A 1 ATOM 2020 C CE2 PHE 102 . . E 3 16.836 61.075 17.197 1 28.19 ? CE2 PHE 102 A 1 ATOM 2021 C CZ PHE 102 . . E 3 15.816 60.372 16.646 1 25.6 ? CZ PHE 102 A 1 ATOM 2022 N N ARG 103 . . E 3 16.073 64.26 20.806 1 33.19 ? N ARG 103 A 1 ATOM 2023 C CA ARG 103 . . E 3 16.729 63.605 21.947 1 37.05 ? CA ARG 103 A 1 ATOM 2024 C C ARG 103 . . E 3 15.728 63.449 23.119 1 43.35 ? C ARG 103 A 1 ATOM 2025 O O ARG 103 . . E 3 15.731 62.435 23.839 1 43.03 ? O ARG 103 A 1 ATOM 2026 C CB ARG 103 . . E 3 17.916 64.432 22.421 1 33 ? CB ARG 103 A 1 ATOM 2027 C CG ARG 103 . . E 3 18.814 64.818 21.332 1 24.18 ? CG ARG 103 A 1 ATOM 2028 C CD ARG 103 . . E 3 19.932 65.615 21.893 1 28.95 ? CD ARG 103 A 1 ATOM 2029 N NE ARG 103 . . E 3 20.518 66.415 20.82 1 35.23 ? NE ARG 103 A 1 ATOM 2030 C CZ ARG 103 . . E 3 21.816 66.637 20.659 1 29.7 ? CZ ARG 103 A 1 ATOM 2031 N NH1 ARG 103 . . E 3 22.71 66.122 21.495 1 30.43 ? NH1 ARG 103 A 1 ATOM 2032 N NH2 ARG 103 . . E 3 22.221 67.395 19.658 1 38.48 ? NH2 ARG 103 A 1 ATOM 2033 N N GLN 104 . . E 3 14.892 64.474 23.302 1 36.81 ? N GLN 104 A 1 ATOM 2034 C CA GLN 104 . . E 3 13.846 64.47 24.308 1 35.02 ? CA GLN 104 A 1 ATOM 2035 C C GLN 104 . . E 3 12.879 63.373 23.94 1 32.89 ? C GLN 104 A 1 ATOM 2036 O O GLN 104 . . E 3 12.262 62.769 24.786 1 36.28 ? O GLN 104 A 1 ATOM 2037 C CB GLN 104 . . E 3 13.14 65.842 24.331 1 45.28 ? CB GLN 104 A 1 ATOM 2038 C CG GLN 104 . . E 3 13.956 66.951 25.042 1 47.48 ? CG GLN 104 A 1 ATOM 2039 C CD GLN 104 . . E 3 13.487 68.386 24.755 1 53.21 ? CD GLN 104 A 1 ATOM 2040 O OE1 GLN 104 . . E 3 12.301 68.727 24.868 1 48.25 ? OE1 GLN 104 A 1 ATOM 2041 N NE2 GLN 104 . . E 3 14.444 69.236 24.383 1 52.3 ? NE2 GLN 104 A 1 ATOM 2042 N N LEU 105 . . E 3 12.758 63.127 22.649 1 33.82 ? N LEU 105 A 1 ATOM 2043 C CA LEU 105 . . E 3 11.908 62.077 22.132 1 34.59 ? CA LEU 105 A 1 ATOM 2044 C C LEU 105 . . E 3 12.575 60.723 22.23 1 37.42 ? C LEU 105 A 1 ATOM 2045 O O LEU 105 . . E 3 11.919 59.709 21.962 1 42.68 ? O LEU 105 A 1 ATOM 2046 C CB LEU 105 . . E 3 11.579 62.342 20.677 1 45.85 ? CB LEU 105 A 1 ATOM 2047 C CG LEU 105 . . E 3 10.73 63.542 20.304 1 43.79 ? CG LEU 105 A 1 ATOM 2048 C CD1 LEU 105 . . E 3 10.92 63.884 18.835 1 50.06 ? CD1 LEU 105 A 1 ATOM 2049 C CD2 LEU 105 . . E 3 9.304 63.229 20.645 1 43.91 ? CD2 LEU 105 A 1 ATOM 2050 N N ILE 106 . . E 3 13.868 60.699 22.563 1 40.48 ? N ILE 106 A 1 ATOM 2051 C CA ILE 106 . . E 3 14.614 59.434 22.677 1 42.64 ? CA ILE 106 A 1 ATOM 2052 C C ILE 106 . . E 3 14.595 58.81 24.083 1 47.81 ? C ILE 106 A 1 ATOM 2053 O O ILE 106 . . E 3 14.244 57.625 24.228 1 51.24 ? O ILE 106 A 1 ATOM 2054 C CB ILE 106 . . E 3 16.105 59.544 22.372 1 36.82 ? CB ILE 106 A 1 ATOM 2055 C CG1 ILE 106 . . E 3 16.359 60.281 21.078 1 41.93 ? CG1 ILE 106 A 1 ATOM 2056 C CG2 ILE 106 . . E 3 16.661 58.133 22.176 1 42.11 ? CG2 ILE 106 A 1 ATOM 2057 C CD1 ILE 106 . . E 3 17.837 60.397 20.805 1 39.03 ? CD1 ILE 106 A 1 ATOM 2058 N N GLN 107 . . E 3 15.003 59.59 25.098 1 47.45 ? N GLN 107 A 1 ATOM 2059 C CA GLN 107 . . E 3 15.083 59.127 26.491 1 44.95 ? CA GLN 107 A 1 ATOM 2060 C C GLN 107 . . E 3 13.72 58.642 27.008 1 41.91 ? C GLN 107 A 1 ATOM 2061 O O GLN 107 . . E 3 13.572 58.302 28.181 1 47.41 ? O GLN 107 A 1 ATOM 2062 C CB GLN 107 . . E 3 15.637 60.284 27.346 1 52.08 ? CB GLN 107 A 1 ATOM 2063 C CG GLN 107 . . E 3 16.568 59.913 28.541 1 52.32 ? CG GLN 107 A 1 ATOM 2064 C CD GLN 107 . . E 3 15.862 59.661 29.885 1 55 ? CD GLN 107 A 1 ATOM 2065 O OE1 GLN 107 . . E 3 16.185 58.702 30.591 1 52.6 ? OE1 GLN 107 A 1 ATOM 2066 N NE2 GLN 107 . . E 3 14.917 60.537 30.251 1 52.61 ? NE2 GLN 107 A 1 ATOM 2067 N N VAL 108 . . E 3 12.712 58.676 26.142 1 38.72 ? N VAL 108 A 1 ATOM 2068 C CA VAL 108 . . E 3 11.36 58.338 26.538 1 41.32 ? CA VAL 108 A 1 ATOM 2069 C C VAL 108 . . E 3 11.091 56.989 25.817 1 48.15 ? C VAL 108 A 1 ATOM 2070 O O VAL 108 . . E 3 11.154 55.962 26.48 1 52.87 ? O VAL 108 A 1 ATOM 2071 C CB VAL 108 . . E 3 10.315 59.411 26.071 1 47.46 ? CB VAL 108 A 1 ATOM 2072 C CG1 VAL 108 . . E 3 8.914 59.04 26.584 1 52.09 ? CG1 VAL 108 A 1 ATOM 2073 C CG2 VAL 108 . . E 3 10.692 60.777 26.618 1 50.35 ? CG2 VAL 108 A 1 ATOM 2074 N N ASN 109 . . E 3 10.869 56.931 24.496 1 51.35 ? N ASN 109 A 1 ATOM 2075 C CA ASN 109 . . E 3 10.745 55.637 23.727 1 50.46 ? CA ASN 109 A 1 ATOM 2076 C C ASN 109 . . E 3 11.969 55.35 22.877 1 46.8 ? C ASN 109 A 1 ATOM 2077 O O ASN 109 . . E 3 12.034 55.776 21.729 1 52.04 ? O ASN 109 A 1 ATOM 2078 C CB ASN 109 . . E 3 9.546 55.532 22.769 1 54.74 ? CB ASN 109 A 1 ATOM 2079 C CG ASN 109 . . E 3 9.575 54.228 21.942 1 55 ? CG ASN 109 A 1 ATOM 2080 O OD1 ASN 109 . . E 3 10.471 53.395 22.102 1 50.39 ? OD1 ASN 109 A 1 ATOM 2081 N ND2 ASN 109 . . E 3 8.596 54.056 21.062 1 55 ? ND2 ASN 109 A 1 ATOM 2082 N N PRO 110 . . E 3 12.902 54.537 23.38 1 47.69 ? N PRO 110 A 1 ATOM 2083 C CA PRO 110 . . E 3 14.184 54.312 22.696 1 45.67 ? CA PRO 110 A 1 ATOM 2084 C C PRO 110 . . E 3 14.043 53.766 21.261 1 43.39 ? C PRO 110 A 1 ATOM 2085 O O PRO 110 . . E 3 14.993 53.821 20.47 1 38.25 ? O PRO 110 A 1 ATOM 2086 C CB PRO 110 . . E 3 14.914 53.371 23.652 1 44.78 ? CB PRO 110 A 1 ATOM 2087 C CG PRO 110 . . E 3 13.754 52.501 24.152 1 43.86 ? CG PRO 110 A 1 ATOM 2088 C CD PRO 110 . . E 3 12.804 53.626 24.564 1 46.08 ? CD PRO 110 A 1 ATOM 2089 N N ASP 111 . . E 3 12.848 53.311 20.904 1 37.97 ? N ASP 111 A 1 ATOM 2090 C CA ASP 111 . . E 3 12.653 52.671 19.625 1 39.63 ? CA ASP 111 A 1 ATOM 2091 C C ASP 111 . . E 3 13.221 53.406 18.418 1 44.48 ? C ASP 111 A 1 ATOM 2092 O O ASP 111 . . E 3 14.062 52.808 17.717 1 39.4 ? O ASP 111 A 1 ATOM 2093 C CB ASP 111 . . E 3 11.161 52.423 19.393 1 48.25 ? CB ASP 111 A 1 ATOM 2094 C CG ASP 111 . . E 3 10.895 51.126 18.591 1 48.08 ? CG ASP 111 A 1 ATOM 2095 O OD1 ASP 111 . . E 3 11.851 50.322 18.419 1 43.79 ? OD1 ASP 111 A 1 ATOM 2096 O OD2 ASP 111 . . E 3 9.738 50.901 18.145 1 47.39 ? OD2 ASP 111 A 1 ATOM 2097 N N ILE 112 . . E 3 12.816 54.667 18.167 1 48.35 ? N ILE 112 A 1 ATOM 2098 C CA ILE 112 . . E 3 13.295 55.373 16.956 1 44.75 ? CA ILE 112 A 1 ATOM 2099 C C ILE 112 . . E 3 14.773 55.701 16.961 1 41.87 ? C ILE 112 A 1 ATOM 2100 O O ILE 112 . . E 3 15.311 55.94 15.867 1 48.94 ? O ILE 112 A 1 ATOM 2101 C CB ILE 112 . . E 3 12.531 56.748 16.647 1 36.77 ? CB ILE 112 A 1 ATOM 2102 C CG1 ILE 112 . . E 3 12.367 57.586 17.918 1 37.3 ? CG1 ILE 112 A 1 ATOM 2103 C CG2 ILE 112 . . E 3 11.223 56.426 15.958 1 34.08 ? CG2 ILE 112 A 1 ATOM 2104 C CD1 ILE 112 . . E 3 13.649 58.261 18.423 1 36.8 ? CD1 ILE 112 A 1 ATOM 2105 N N LEU 113 . . E 3 15.446 55.745 18.113 1 31.61 ? N LEU 113 A 1 ATOM 2106 C CA LEU 113 . . E 3 16.881 55.939 17.971 1 27.12 ? CA LEU 113 A 1 ATOM 2107 C C LEU 113 . . E 3 17.323 54.705 17.234 1 27.97 ? C LEU 113 A 1 ATOM 2108 O O LEU 113 . . E 3 18.153 54.775 16.328 1 25.44 ? O LEU 113 A 1 ATOM 2109 C CB LEU 113 . . E 3 17.656 55.983 19.294 1 22.58 ? CB LEU 113 A 1 ATOM 2110 C CG LEU 113 . . E 3 19.141 56.235 18.988 1 18.06 ? CG LEU 113 A 1 ATOM 2111 C CD1 LEU 113 . . E 3 19.228 57.151 17.782 1 19.08 ? CD1 LEU 113 A 1 ATOM 2112 C CD2 LEU 113 . . E 3 19.853 56.889 20.172 1 20.1 ? CD2 LEU 113 A 1 ATOM 2113 N N MET 114 . . E 3 16.709 53.581 17.605 1 26.77 ? N MET 114 A 1 ATOM 2114 C CA MET 114 . . E 3 17.028 52.332 16.953 1 30.66 ? CA MET 114 A 1 ATOM 2115 C C MET 114 . . E 3 16.657 52.385 15.517 1 32.97 ? C MET 114 A 1 ATOM 2116 O O MET 114 . . E 3 17.494 52.024 14.703 1 45.97 ? O MET 114 A 1 ATOM 2117 C CB MET 114 . . E 3 16.3 51.13 17.575 1 33.3 ? CB MET 114 A 1 ATOM 2118 C CG MET 114 . . E 3 17.002 50.465 18.783 1 37.71 ? CG MET 114 A 1 ATOM 2119 S SD MET 114 . . E 3 18.657 49.73 18.472 1 45.94 ? SD MET 114 A 1 ATOM 2120 C CE MET 114 . . E 3 18.267 48.085 17.927 1 48.02 ? CE MET 114 A 1 ATOM 2121 N N ARG 115 . . E 3 15.449 52.827 15.17 1 34.44 ? N ARG 115 A 1 ATOM 2122 C CA ARG 115 . . E 3 15.096 52.839 13.735 1 34.05 ? CA ARG 115 A 1 ATOM 2123 C C ARG 115 . . E 3 15.974 53.78 12.918 1 25.98 ? C ARG 115 A 1 ATOM 2124 O O ARG 115 . . E 3 16.183 53.55 11.743 1 28.7 ? O ARG 115 A 1 ATOM 2125 C CB ARG 115 . . E 3 13.595 53.211 13.52 1 28.57 ? CB ARG 115 A 1 ATOM 2126 C CG ARG 115 . . E 3 12.626 51.996 13.837 1 24.98 ? CG ARG 115 A 1 ATOM 2127 C CD ARG 115 . . E 3 11.093 52.206 13.574 1 27.12 ? CD ARG 115 A 1 ATOM 2128 N NE ARG 115 . . E 3 10.28 51.531 14.598 1 28.89 ? NE ARG 115 A 1 ATOM 2129 C CZ ARG 115 . . E 3 8.998 51.138 14.498 1 35.35 ? CZ ARG 115 A 1 ATOM 2130 N NH1 ARG 115 . . E 3 8.269 51.314 13.393 1 27.17 ? NH1 ARG 115 A 1 ATOM 2131 N NH2 ARG 115 . . E 3 8.405 50.582 15.559 1 34.01 ? NH2 ARG 115 A 1 ATOM 2132 N N LEU 116 . . E 3 16.528 54.815 13.517 1 25.4 ? N LEU 116 A 1 ATOM 2133 C CA LEU 116 . . E 3 17.41 55.673 12.75 1 20.29 ? CA LEU 116 A 1 ATOM 2134 C C LEU 116 . . E 3 18.768 54.96 12.568 1 27.21 ? C LEU 116 A 1 ATOM 2135 O O LEU 116 . . E 3 19.22 54.727 11.451 1 37.2 ? O LEU 116 A 1 ATOM 2136 C CB LEU 116 . . E 3 17.569 56.99 13.497 1 24.72 ? CB LEU 116 A 1 ATOM 2137 C CG LEU 116 . . E 3 18.483 58.072 12.934 1 27.81 ? CG LEU 116 A 1 ATOM 2138 C CD1 LEU 116 . . E 3 17.667 59.205 12.381 1 33.13 ? CD1 LEU 116 A 1 ATOM 2139 C CD2 LEU 116 . . E 3 19.365 58.61 14.058 1 30.23 ? CD2 LEU 116 A 1 ATOM 2140 N N SER 117 . . E 3 19.415 54.578 13.662 1 38.07 ? N SER 117 A 1 ATOM 2141 C CA SER 117 . . E 3 20.719 53.884 13.625 1 36.79 ? CA SER 117 A 1 ATOM 2142 C C SER 117 . . E 3 20.775 52.74 12.617 1 37.19 ? C SER 117 A 1 ATOM 2143 O O SER 117 . . E 3 21.813 52.478 11.992 1 42.34 ? O SER 117 A 1 ATOM 2144 C CB SER 117 . . E 3 21.069 53.295 14.996 1 38.67 ? CB SER 117 A 1 ATOM 2145 O OG SER 117 . . E 3 21.44 54.306 15.913 1 36.02 ? OG SER 117 A 1 ATOM 2146 N N ALA 118 . . E 3 19.663 52.04 12.476 1 22.6 ? N ALA 118 A 1 ATOM 2147 C CA ALA 118 . . E 3 19.629 50.945 11.554 1 19.84 ? CA ALA 118 A 1 ATOM 2148 C C ALA 118 . . E 3 19.901 51.44 10.131 1 22.4 ? C ALA 118 A 1 ATOM 2149 O O ALA 118 . . E 3 20.735 50.855 9.421 1 27.22 ? O ALA 118 A 1 ATOM 2150 C CB ALA 118 . . E 3 18.265 50.268 11.648 1 24.15 ? CB ALA 118 A 1 ATOM 2151 N N GLN 119 . . E 3 19.221 52.526 9.727 1 28.22 ? N GLN 119 A 1 ATOM 2152 C CA GLN 119 . . E 3 19.362 53.105 8.372 1 24.21 ? CA GLN 119 A 1 ATOM 2153 C C GLN 119 . . E 3 20.757 53.58 8.133 1 23.19 ? C GLN 119 A 1 ATOM 2154 O O GLN 119 . . E 3 21.231 53.51 7.012 1 30.33 ? O GLN 119 A 1 ATOM 2155 C CB GLN 119 . . E 3 18.427 54.288 8.166 1 18.3 ? CB GLN 119 A 1 ATOM 2156 C CG GLN 119 . . E 3 16.947 53.888 8.132 1 17.35 ? CG GLN 119 A 1 ATOM 2157 C CD GLN 119 . . E 3 16.015 55.084 8.034 1 14.29 ? CD GLN 119 A 1 ATOM 2158 O OE1 GLN 119 . . E 3 16.451 56.249 7.981 1 17.8 ? OE1 GLN 119 A 1 ATOM 2159 N NE2 GLN 119 . . E 3 14.723 54.806 7.998 1 7.09 ? NE2 GLN 119 A 1 ATOM 2160 N N MET 120 . . E 3 21.414 54.052 9.186 1 19.53 ? N MET 120 A 1 ATOM 2161 C CA MET 120 . . E 3 22.786 54.523 9.091 1 14.14 ? CA MET 120 A 1 ATOM 2162 C C MET 120 . . E 3 23.732 53.344 9.01 1 14.33 ? C MET 120 A 1 ATOM 2163 O O MET 120 . . E 3 24.902 53.517 8.733 1 24.43 ? O MET 120 A 1 ATOM 2164 C CB MET 120 . . E 3 23.191 55.363 10.317 1 19.81 ? CB MET 120 A 1 ATOM 2165 C CG MET 120 . . E 3 22.223 56.439 10.763 1 19.08 ? CG MET 120 A 1 ATOM 2166 S SD MET 120 . . E 3 23.222 57.697 11.506 1 23.1 ? SD MET 120 A 1 ATOM 2167 C CE MET 120 . . E 3 23.537 57.081 13.075 1 10.79 ? CE MET 120 A 1 ATOM 2168 N N ALA 121 . . E 3 23.259 52.145 9.311 1 20.5 ? N ALA 121 A 1 ATOM 2169 C CA ALA 121 . . E 3 24.121 50.97 9.204 1 18.62 ? CA ALA 121 A 1 ATOM 2170 C C ALA 121 . . E 3 24.156 50.56 7.731 1 18.96 ? C ALA 121 A 1 ATOM 2171 O O ALA 121 . . E 3 25.211 50.337 7.152 1 15.12 ? O ALA 121 A 1 ATOM 2172 C CB ALA 121 . . E 3 23.56 49.851 10.061 1 17.1 ? CB ALA 121 A 1 ATOM 2173 N N ARG 122 . . E 3 22.987 50.464 7.119 1 20.5 ? N ARG 122 A 1 ATOM 2174 C CA ARG 122 . . E 3 22.92 50.153 5.698 1 18.16 ? CA ARG 122 A 1 ATOM 2175 C C ARG 122 . . E 3 23.799 51.131 4.94 1 21.1 ? C ARG 122 A 1 ATOM 2176 O O ARG 122 . . E 3 24.712 50.739 4.2 1 27.08 ? O ARG 122 A 1 ATOM 2177 C CB ARG 122 . . E 3 21.519 50.315 5.131 1 26.23 ? CB ARG 122 A 1 ATOM 2178 C CG ARG 122 . . E 3 20.632 49.118 4.997 1 32.55 ? CG ARG 122 A 1 ATOM 2179 C CD ARG 122 . . E 3 21.245 48.032 4.128 1 36.45 ? CD ARG 122 A 1 ATOM 2180 N NE ARG 122 . . E 3 22.133 47.193 4.924 1 29.17 ? NE ARG 122 A 1 ATOM 2181 C CZ ARG 122 . . E 3 21.705 46.407 5.904 1 31.31 ? CZ ARG 122 A 1 ATOM 2182 N NH1 ARG 122 . . E 3 20.404 46.36 6.189 1 15.69 ? NH1 ARG 122 A 1 ATOM 2183 N NH2 ARG 122 . . E 3 22.574 45.687 6.608 1 34.39 ? NH2 ARG 122 A 1 ATOM 2184 N N ARG 123 . . E 3 23.537 52.422 5.137 1 13.99 ? N ARG 123 A 1 ATOM 2185 C CA ARG 123 . . E 3 24.27 53.428 4.383 1 6 ? CA ARG 123 A 1 ATOM 2186 C C ARG 123 . . E 3 25.763 53.258 4.407 1 6 ? C ARG 123 A 1 ATOM 2187 O O ARG 123 . . E 3 26.442 53.5 3.42 1 15.85 ? O ARG 123 A 1 ATOM 2188 C CB ARG 123 . . E 3 23.933 54.805 4.895 1 6 ? CB ARG 123 A 1 ATOM 2189 C CG ARG 123 . . E 3 22.506 55.089 4.676 1 6 ? CG ARG 123 A 1 ATOM 2190 C CD ARG 123 . . E 3 22.106 56.403 5.197 1 10.26 ? CD ARG 123 A 1 ATOM 2191 N NE ARG 123 . . E 3 20.651 56.496 5.193 1 13.27 ? NE ARG 123 A 1 ATOM 2192 C CZ ARG 123 . . E 3 20.015 57.592 5.59 1 13.62 ? CZ ARG 123 A 1 ATOM 2193 N NH1 ARG 123 . . E 3 20.722 58.637 6.011 1 14.69 ? NH1 ARG 123 A 1 ATOM 2194 N NH2 ARG 123 . . E 3 18.689 57.658 5.531 1 16.88 ? NH2 ARG 123 A 1 ATOM 2195 N N LEU 124 . . E 3 26.319 52.814 5.505 1 9.91 ? N LEU 124 A 1 ATOM 2196 C CA LEU 124 . . E 3 27.761 52.718 5.489 1 11.28 ? CA LEU 124 A 1 ATOM 2197 C C LEU 124 . . E 3 28.113 51.476 4.713 1 10.41 ? C LEU 124 A 1 ATOM 2198 O O LEU 124 . . E 3 29.233 51.355 4.194 1 16.33 ? O LEU 124 A 1 ATOM 2199 C CB LEU 124 . . E 3 28.307 52.645 6.931 1 6.34 ? CB LEU 124 A 1 ATOM 2200 C CG LEU 124 . . E 3 29.815 52.737 7.161 1 12.65 ? CG LEU 124 A 1 ATOM 2201 C CD1 LEU 124 . . E 3 30.422 54.077 6.678 1 6 ? CD1 LEU 124 A 1 ATOM 2202 C CD2 LEU 124 . . E 3 30.005 52.537 8.664 1 16 ? CD2 LEU 124 A 1 ATOM 2203 N N GLN 125 . . E 3 27.19 50.518 4.66 1 7.92 ? N GLN 125 A 1 ATOM 2204 C CA GLN 125 . . E 3 27.51 49.324 3.878 1 8.94 ? CA GLN 125 A 1 ATOM 2205 C C GLN 125 . . E 3 27.444 49.722 2.431 1 8.42 ? C GLN 125 A 1 ATOM 2206 O O GLN 125 . . E 3 28.398 49.513 1.683 1 17.44 ? O GLN 125 A 1 ATOM 2207 C CB GLN 125 . . E 3 26.517 48.203 4.105 1 15.87 ? CB GLN 125 A 1 ATOM 2208 C CG GLN 125 . . E 3 26.741 47.346 5.288 1 16.47 ? CG GLN 125 A 1 ATOM 2209 C CD GLN 125 . . E 3 25.516 46.564 5.541 1 15.39 ? CD GLN 125 A 1 ATOM 2210 O OE1 GLN 125 . . E 3 24.528 47.149 5.871 1 21.61 ? OE1 GLN 125 A 1 ATOM 2211 N NE2 GLN 125 . . E 3 25.545 45.247 5.346 1 28.19 ? NE2 GLN 125 A 1 ATOM 2212 N N VAL 126 . . E 3 26.347 50.346 2.042 1 6 ? N VAL 126 A 1 ATOM 2213 C CA VAL 126 . . E 3 26.253 50.702 0.67 1 6 ? CA VAL 126 A 1 ATOM 2214 C C VAL 126 . . E 3 27.383 51.622 0.227 1 8.1 ? C VAL 126 A 1 ATOM 2215 O O VAL 126 . . E 3 27.978 51.406 -0.846 1 17.67 ? O VAL 126 A 1 ATOM 2216 C CB VAL 126 . . E 3 24.928 51.357 0.416 1 6 ? CB VAL 126 A 1 ATOM 2217 C CG1 VAL 126 . . E 3 24.803 51.78 -1.051 1 13.12 ? CG1 VAL 126 A 1 ATOM 2218 C CG2 VAL 126 . . E 3 23.849 50.36 0.749 1 7.74 ? CG2 VAL 126 A 1 ATOM 2219 N N THR 127 . . E 3 27.721 52.604 1.052 1 6 ? N THR 127 A 1 ATOM 2220 C CA THR 127 . . E 3 28.733 53.532 0.69 1 6 ? CA THR 127 A 1 ATOM 2221 C C THR 127 . . E 3 30.055 52.911 0.657 1 6 ? C THR 127 A 1 ATOM 2222 O O THR 127 . . E 3 30.918 53.374 -0.087 1 13.11 ? O THR 127 A 1 ATOM 2223 C CB THR 127 . . E 3 28.745 54.701 1.657 1 11.39 ? CB THR 127 A 1 ATOM 2224 O OG1 THR 127 . . E 3 27.427 55.255 1.683 1 13.01 ? OG1 THR 127 A 1 ATOM 2225 C CG2 THR 127 . . E 3 29.694 55.832 1.192 1 6 ? CG2 THR 127 A 1 ATOM 2226 N N SER 128 . . E 3 30.259 51.878 1.462 1 12.31 ? N SER 128 A 1 ATOM 2227 C CA SER 128 . . E 3 31.563 51.178 1.477 1 14.09 ? CA SER 128 A 1 ATOM 2228 C C SER 128 . . E 3 31.762 50.427 0.187 1 10.53 ? C SER 128 A 1 ATOM 2229 O O SER 128 . . E 3 32.861 50.334 -0.308 1 6 ? O SER 128 A 1 ATOM 2230 C CB SER 128 . . E 3 31.655 50.17 2.631 1 10.98 ? CB SER 128 A 1 ATOM 2231 O OG SER 128 . . E 3 31.974 50.83 3.844 1 14.25 ? OG SER 128 A 1 ATOM 2232 N N GLU 129 . . E 3 30.65 49.883 -0.309 1 20.35 ? N GLU 129 A 1 ATOM 2233 C CA GLU 129 . . E 3 30.589 49.141 -1.543 1 23.84 ? CA GLU 129 A 1 ATOM 2234 C C GLU 129 . . E 3 30.949 50.11 -2.668 1 22.94 ? C GLU 129 A 1 ATOM 2235 O O GLU 129 . . E 3 31.856 49.806 -3.488 1 22.27 ? O GLU 129 A 1 ATOM 2236 C CB GLU 129 . . E 3 29.173 48.588 -1.726 1 23.35 ? CB GLU 129 A 1 ATOM 2237 C CG GLU 129 . . E 3 28.958 47.628 -2.886 1 25.33 ? CG GLU 129 A 1 ATOM 2238 C CD GLU 129 . . E 3 27.5 47.672 -3.411 1 40.56 ? CD GLU 129 A 1 ATOM 2239 O OE1 GLU 129 . . E 3 26.597 48.146 -2.682 1 38.47 ? OE1 GLU 129 A 1 ATOM 2240 O OE2 GLU 129 . . E 3 27.238 47.256 -4.573 1 47.9 ? OE2 GLU 129 A 1 ATOM 2241 N N LYS 130 . . E 3 30.272 51.27 -2.686 1 9.38 ? N LYS 130 A 1 ATOM 2242 C CA LYS 130 . . E 3 30.55 52.281 -3.708 1 7.04 ? CA LYS 130 A 1 ATOM 2243 C C LYS 130 . . E 3 32.003 52.608 -3.794 1 7.28 ? C LYS 130 A 1 ATOM 2244 O O LYS 130 . . E 3 32.503 52.849 -4.882 1 13.23 ? O LYS 130 A 1 ATOM 2245 C CB LYS 130 . . E 3 29.827 53.602 -3.455 1 8.63 ? CB LYS 130 A 1 ATOM 2246 C CG LYS 130 . . E 3 30.187 54.652 -4.516 1 12.81 ? CG LYS 130 A 1 ATOM 2247 C CD LYS 130 . . E 3 29.368 55.948 -4.45 1 16.18 ? CD LYS 130 A 1 ATOM 2248 C CE LYS 130 . . E 3 27.935 55.78 -4.926 1 12.95 ? CE LYS 130 A 1 ATOM 2249 N NZ LYS 130 . . E 3 27.781 56.616 -6.148 1 22.3 ? NZ LYS 130 A 1 ATOM 2250 N N VAL 131 . . E 3 32.684 52.656 -2.652 1 8.09 ? N VAL 131 A 1 ATOM 2251 C CA VAL 131 . . E 3 34.114 52.926 -2.69 1 7.49 ? CA VAL 131 A 1 ATOM 2252 C C VAL 131 . . E 3 34.848 51.662 -3.126 1 8.99 ? C VAL 131 A 1 ATOM 2253 O O VAL 131 . . E 3 36.014 51.685 -3.466 1 19.06 ? O VAL 131 A 1 ATOM 2254 C CB VAL 131 . . E 3 34.6 53.392 -1.305 1 6 ? CB VAL 131 A 1 ATOM 2255 C CG1 VAL 131 . . E 3 36.077 53.814 -1.366 1 6 ? CG1 VAL 131 A 1 ATOM 2256 C CG2 VAL 131 . . E 3 33.742 54.559 -0.858 1 6 ? CG2 VAL 131 A 1 ATOM 2257 N N GLY 132 . . E 3 34.178 50.519 -3.073 1 11.39 ? N GLY 132 A 1 ATOM 2258 C CA GLY 132 . . E 3 34.81 49.342 -3.623 1 6.63 ? CA GLY 132 A 1 ATOM 2259 C C GLY 132 . . E 3 34.719 49.479 -5.15 1 13.79 ? C GLY 132 A 1 ATOM 2260 O O GLY 132 . . E 3 35.727 49.433 -5.891 1 6 ? O GLY 132 A 1 ATOM 2261 N N ASN 133 . . E 3 33.493 49.698 -5.632 1 13.46 ? N ASN 133 A 1 ATOM 2262 C CA ASN 133 . . E 3 33.268 49.866 -7.061 1 15.82 ? CA ASN 133 A 1 ATOM 2263 C C ASN 133 . . E 3 34.171 50.944 -7.692 1 15.49 ? C ASN 133 A 1 ATOM 2264 O O ASN 133 . . E 3 34.839 50.661 -8.681 1 23.4 ? O ASN 133 A 1 ATOM 2265 C CB ASN 133 . . E 3 31.793 50.185 -7.281 1 16.61 ? CB ASN 133 A 1 ATOM 2266 C CG ASN 133 . . E 3 30.907 49.006 -6.889 1 28 ? CG ASN 133 A 1 ATOM 2267 O OD1 ASN 133 . . E 3 31.415 47.957 -6.479 1 32.39 ? OD1 ASN 133 A 1 ATOM 2268 N ND2 ASN 133 . . E 3 29.592 49.165 -7.004 1 21.42 ? ND2 ASN 133 A 1 ATOM 2269 N N LEU 134 . . E 3 34.261 52.142 -7.13 1 14.32 ? N LEU 134 A 1 ATOM 2270 C CA LEU 134 . . E 3 35.111 53.17 -7.727 1 6 ? CA LEU 134 A 1 ATOM 2271 C C LEU 134 . . E 3 36.531 52.736 -7.784 1 6 ? C LEU 134 A 1 ATOM 2272 O O LEU 134 . . E 3 37.214 52.973 -8.747 1 6 ? O LEU 134 A 1 ATOM 2273 C CB LEU 134 . . E 3 35.015 54.456 -6.923 1 6.52 ? CB LEU 134 A 1 ATOM 2274 C CG LEU 134 . . E 3 33.641 55.101 -7.002 1 6 ? CG LEU 134 A 1 ATOM 2275 C CD1 LEU 134 . . E 3 33.357 56.084 -5.916 1 6 ? CD1 LEU 134 A 1 ATOM 2276 C CD2 LEU 134 . . E 3 33.643 55.812 -8.335 1 8.39 ? CD2 LEU 134 A 1 ATOM 2277 N N ALA 135 . . E 3 36.988 52.081 -6.744 1 6 ? N ALA 135 A 1 ATOM 2278 C CA ALA 135 . . E 3 38.371 51.661 -6.713 1 7.49 ? CA ALA 135 A 1 ATOM 2279 C C ALA 135 . . E 3 38.695 50.369 -7.487 1 13.28 ? C ALA 135 A 1 ATOM 2280 O O ALA 135 . . E 3 39.851 50.177 -7.925 1 10.07 ? O ALA 135 A 1 ATOM 2281 C CB ALA 135 . . E 3 38.788 51.493 -5.287 1 8.22 ? CB ALA 135 A 1 ATOM 2282 N N PHE 136 . . E 3 37.733 49.463 -7.644 1 11.22 ? N PHE 136 A 1 ATOM 2283 C CA PHE 136 . . E 3 38.05 48.207 -8.336 1 12.27 ? CA PHE 136 A 1 ATOM 2284 C C PHE 136 . . E 3 37.51 48.069 -9.758 1 18.15 ? C PHE 136 A 1 ATOM 2285 O O PHE 136 . . E 3 38.24 47.615 -10.625 1 20.61 ? O PHE 136 A 1 ATOM 2286 C CB PHE 136 . . E 3 37.527 47.002 -7.554 1 15.98 ? CB PHE 136 A 1 ATOM 2287 C CG PHE 136 . . E 3 38.115 46.833 -6.169 1 9.7 ? CG PHE 136 A 1 ATOM 2288 C CD1 PHE 136 . . E 3 39.408 47.235 -5.89 1 6 ? CD1 PHE 136 A 1 ATOM 2289 C CD2 PHE 136 . . E 3 37.351 46.237 -5.17 1 8.62 ? CD2 PHE 136 A 1 ATOM 2290 C CE1 PHE 136 . . E 3 39.936 47.057 -4.674 1 10.48 ? CE1 PHE 136 A 1 ATOM 2291 C CE2 PHE 136 . . E 3 37.867 46.05 -3.94 1 15.19 ? CE2 PHE 136 A 1 ATOM 2292 C CZ PHE 136 . . E 3 39.17 46.463 -3.679 1 7.26 ? CZ PHE 136 A 1 ATOM 2293 N N LEU 137 . . E 3 36.246 48.412 -10.001 1 14.88 ? N LEU 137 A 1 ATOM 2294 C CA LEU 137 . . E 3 35.623 48.245 -11.33 1 14.02 ? CA LEU 137 A 1 ATOM 2295 C C LEU 137 . . E 3 36.005 49.277 -12.358 1 16.69 ? C LEU 137 A 1 ATOM 2296 O O LEU 137 . . E 3 36.425 50.377 -12.007 1 18.42 ? O LEU 137 A 1 ATOM 2297 C CB LEU 137 . . E 3 34.095 48.285 -11.246 1 13.92 ? CB LEU 137 A 1 ATOM 2298 C CG LEU 137 . . E 3 33.285 46.992 -11.118 1 18.52 ? CG LEU 137 A 1 ATOM 2299 C CD1 LEU 137 . . E 3 34.235 45.819 -11.204 1 13.9 ? CD1 LEU 137 A 1 ATOM 2300 C CD2 LEU 137 . . E 3 32.528 46.974 -9.862 1 10.79 ? CD2 LEU 137 A 1 ATOM 2301 N N ASP 138 . . E 3 35.892 48.909 -13.638 1 18.47 ? N ASP 138 A 1 ATOM 2302 C CA ASP 138 . . E 3 36.075 49.9 -14.701 1 20.43 ? CA ASP 138 A 1 ATOM 2303 C C ASP 138 . . E 3 34.683 50.375 -15.058 1 15.8 ? C ASP 138 A 1 ATOM 2304 O O ASP 138 . . E 3 33.692 49.779 -14.642 1 21.43 ? O ASP 138 A 1 ATOM 2305 C CB ASP 138 . . E 3 36.789 49.316 -15.979 1 24.22 ? CB ASP 138 A 1 ATOM 2306 C CG ASP 138 . . E 3 36.089 48.116 -16.621 1 26.66 ? CG ASP 138 A 1 ATOM 2307 O OD1 ASP 138 . . E 3 34.874 47.871 -16.389 1 28.12 ? OD1 ASP 138 A 1 ATOM 2308 O OD2 ASP 138 . . E 3 36.802 47.41 -17.38 1 19.3 ? OD2 ASP 138 A 1 ATOM 2309 N N VAL 139 . . E 3 34.597 51.415 -15.863 1 11.09 ? N VAL 139 A 1 ATOM 2310 C CA VAL 139 . . E 3 33.297 51.997 -16.168 1 10.6 ? CA VAL 139 A 1 ATOM 2311 C C VAL 139 . . E 3 32.211 50.99 -16.565 1 8.76 ? C VAL 139 A 1 ATOM 2312 O O VAL 139 . . E 3 31.141 50.991 -15.947 1 19.97 ? O VAL 139 A 1 ATOM 2313 C CB VAL 139 . . E 3 33.421 53.06 -17.306 1 23.65 ? CB VAL 139 A 1 ATOM 2314 C CG1 VAL 139 . . E 3 32.126 53.838 -17.415 1 27.54 ? CG1 VAL 139 A 1 ATOM 2315 C CG2 VAL 139 . . E 3 34.571 54.013 -17.013 1 27.6 ? CG2 VAL 139 A 1 ATOM 2316 N N THR 140 . . E 3 32.412 50.135 -17.554 1 6.9 ? N THR 140 A 1 ATOM 2317 C CA THR 140 . . E 3 31.315 49.225 -17.879 1 6 ? CA THR 140 A 1 ATOM 2318 C C THR 140 . . E 3 30.966 48.455 -16.624 1 6 ? C THR 140 A 1 ATOM 2319 O O THR 140 . . E 3 29.806 48.228 -16.34 1 11.3 ? O THR 140 A 1 ATOM 2320 C CB THR 140 . . E 3 31.727 48.261 -19.009 1 9.97 ? CB THR 140 A 1 ATOM 2321 O OG1 THR 140 . . E 3 32.537 48.964 -19.966 1 14.22 ? OG1 THR 140 A 1 ATOM 2322 C CG2 THR 140 . . E 3 30.481 47.773 -19.787 1 8.92 ? CG2 THR 140 A 1 ATOM 2323 N N GLY 141 . . E 3 31.974 48.094 -15.842 1 6 ? N GLY 141 A 1 ATOM 2324 C CA GLY 141 . . E 3 31.715 47.429 -14.582 1 6 ? CA GLY 141 A 1 ATOM 2325 C C GLY 141 . . E 3 30.776 48.28 -13.774 1 6 ? C GLY 141 A 1 ATOM 2326 O O GLY 141 . . E 3 29.593 47.947 -13.632 1 6 ? O GLY 141 A 1 ATOM 2327 N N ARG 142 . . E 3 31.269 49.41 -13.275 1 8.33 ? N ARG 142 A 1 ATOM 2328 C CA ARG 142 . . E 3 30.418 50.321 -12.491 1 8.67 ? CA ARG 142 A 1 ATOM 2329 C C ARG 142 . . E 3 29.06 50.64 -13.185 1 14.33 ? C ARG 142 A 1 ATOM 2330 O O ARG 142 . . E 3 28.063 50.771 -12.491 1 24.43 ? O ARG 142 A 1 ATOM 2331 C CB ARG 142 . . E 3 31.098 51.673 -12.239 1 14.77 ? CB ARG 142 A 1 ATOM 2332 C CG ARG 142 . . E 3 32.577 51.727 -11.785 1 15.47 ? CG ARG 142 A 1 ATOM 2333 C CD ARG 142 . . E 3 32.89 53.245 -11.747 1 12.12 ? CD ARG 142 A 1 ATOM 2334 N NE ARG 142 . . E 3 34.264 53.647 -12.052 1 17.85 ? NE ARG 142 A 1 ATOM 2335 C CZ ARG 142 . . E 3 34.586 54.785 -12.682 1 28.81 ? CZ ARG 142 A 1 ATOM 2336 N NH1 ARG 142 . . E 3 33.637 55.641 -13.081 1 17.92 ? NH1 ARG 142 A 1 ATOM 2337 N NH2 ARG 142 . . E 3 35.862 55.074 -12.932 1 30.01 ? NH2 ARG 142 A 1 ATOM 2338 N N ILE 143 . . E 3 28.963 50.798 -14.504 1 9.1 ? N ILE 143 A 1 ATOM 2339 C CA ILE 143 . . E 3 27.638 51.093 -15.077 1 13.32 ? CA ILE 143 A 1 ATOM 2340 C C ILE 143 . . E 3 26.683 49.885 -15.028 1 9.08 ? C ILE 143 A 1 ATOM 2341 O O ILE 143 . . E 3 25.474 50.048 -14.825 1 9.51 ? O ILE 143 A 1 ATOM 2342 C CB ILE 143 . . E 3 27.719 51.531 -16.546 1 7.25 ? CB ILE 143 A 1 ATOM 2343 C CG1 ILE 143 . . E 3 28.51 52.823 -16.666 1 11.11 ? CG1 ILE 143 A 1 ATOM 2344 C CG2 ILE 143 . . E 3 26.347 51.82 -17.057 1 6 ? CG2 ILE 143 A 1 ATOM 2345 C CD1 ILE 143 . . E 3 28.858 53.219 -18.07 1 9.93 ? CD1 ILE 143 A 1 ATOM 2346 N N ALA 144 . . E 3 27.199 48.677 -15.211 1 16 ? N ALA 144 A 1 ATOM 2347 C CA ALA 144 . . E 3 26.341 47.473 -15.131 1 18.2 ? CA ALA 144 A 1 ATOM 2348 C C ALA 144 . . E 3 25.727 47.342 -13.74 1 17.06 ? C ALA 144 A 1 ATOM 2349 O O ALA 144 . . E 3 24.539 47.038 -13.595 1 6.15 ? O ALA 144 A 1 ATOM 2350 C CB ALA 144 . . E 3 27.159 46.196 -15.427 1 6 ? CB ALA 144 A 1 ATOM 2351 N N GLN 145 . . E 3 26.591 47.54 -12.736 1 23.1 ? N GLN 145 A 1 ATOM 2352 C CA GLN 145 . . E 3 26.27 47.467 -11.307 1 18.67 ? CA GLN 145 A 1 ATOM 2353 C C GLN 145 . . E 3 25.226 48.538 -10.963 1 21.12 ? C GLN 145 A 1 ATOM 2354 O O GLN 145 . . E 3 24.215 48.214 -10.337 1 28.84 ? O GLN 145 A 1 ATOM 2355 C CB GLN 145 . . E 3 27.546 47.684 -10.501 1 21.31 ? CB GLN 145 A 1 ATOM 2356 C CG GLN 145 . . E 3 27.602 47.047 -9.123 1 33.02 ? CG GLN 145 A 1 ATOM 2357 C CD GLN 145 . . E 3 27.873 45.537 -9.172 1 45.71 ? CD GLN 145 A 1 ATOM 2358 O OE1 GLN 145 . . E 3 28.954 45.073 -9.599 1 34.24 ? OE1 GLN 145 A 1 ATOM 2359 N NE2 GLN 145 . . E 3 26.888 44.761 -8.726 1 43.32 ? NE2 GLN 145 A 1 ATOM 2360 N N THR 146 . . E 3 25.45 49.793 -11.37 1 14.14 ? N THR 146 A 1 ATOM 2361 C CA THR 146 . . E 3 24.469 50.865 -11.143 1 9.07 ? CA THR 146 A 1 ATOM 2362 C C THR 146 . . E 3 23.115 50.371 -11.656 1 8.49 ? C THR 146 A 1 ATOM 2363 O O THR 146 . . E 3 22.087 50.515 -10.993 1 7.65 ? O THR 146 A 1 ATOM 2364 C CB THR 146 . . E 3 24.77 52.174 -11.927 1 8.96 ? CB THR 146 A 1 ATOM 2365 O OG1 THR 146 . . E 3 26.026 52.756 -11.558 1 6 ? OG1 THR 146 A 1 ATOM 2366 C CG2 THR 146 . . E 3 23.716 53.151 -11.619 1 16.6 ? CG2 THR 146 A 1 ATOM 2367 N N LEU 147 . . E 3 23.125 49.787 -12.849 1 13.2 ? N LEU 147 A 1 ATOM 2368 C CA LEU 147 . . E 3 21.901 49.257 -13.455 1 17.02 ? CA LEU 147 A 1 ATOM 2369 C C LEU 147 . . E 3 21.29 48.048 -12.687 1 15.91 ? C LEU 147 A 1 ATOM 2370 O O LEU 147 . . E 3 20.046 47.9 -12.646 1 10.13 ? O LEU 147 A 1 ATOM 2371 C CB LEU 147 . . E 3 22.231 48.902 -14.895 1 13.49 ? CB LEU 147 A 1 ATOM 2372 C CG LEU 147 . . E 3 21.718 49.766 -16.043 1 12.52 ? CG LEU 147 A 1 ATOM 2373 C CD1 LEU 147 . . E 3 21.682 51.205 -15.746 1 13.58 ? CD1 LEU 147 A 1 ATOM 2374 C CD2 LEU 147 . . E 3 22.642 49.481 -17.183 1 16.72 ? CD2 LEU 147 A 1 ATOM 2375 N N LEU 148 . . E 3 22.136 47.188 -12.108 1 13.52 ? N LEU 148 A 1 ATOM 2376 C CA LEU 148 . . E 3 21.672 46.093 -11.237 1 12.77 ? CA LEU 148 A 1 ATOM 2377 C C LEU 148 . . E 3 20.957 46.716 -10.029 1 9.33 ? C LEU 148 A 1 ATOM 2378 O O LEU 148 . . E 3 19.821 46.363 -9.705 1 20.82 ? O LEU 148 A 1 ATOM 2379 C CB LEU 148 . . E 3 22.859 45.255 -10.757 1 11.31 ? CB LEU 148 A 1 ATOM 2380 C CG LEU 148 . . E 3 23.119 43.965 -11.554 1 16.51 ? CG LEU 148 A 1 ATOM 2381 C CD1 LEU 148 . . E 3 22.838 44.243 -13.038 1 18.44 ? CD1 LEU 148 A 1 ATOM 2382 C CD2 LEU 148 . . E 3 24.571 43.473 -11.311 1 6 ? CD2 LEU 148 A 1 ATOM 2383 N N ASN 149 . . E 3 21.613 47.675 -9.387 1 12.17 ? N ASN 149 A 1 ATOM 2384 C CA ASN 149 . . E 3 21.03 48.421 -8.256 1 15.27 ? CA ASN 149 A 1 ATOM 2385 C C ASN 149 . . E 3 19.686 49.181 -8.61 1 15.38 ? C ASN 149 A 1 ATOM 2386 O O ASN 149 . . E 3 18.649 48.909 -7.995 1 24.01 ? O ASN 149 A 1 ATOM 2387 C CB ASN 149 . . E 3 22.006 49.486 -7.725 1 20.01 ? CB ASN 149 A 1 ATOM 2388 C CG ASN 149 . . E 3 23.327 48.925 -7.208 1 31.03 ? CG ASN 149 A 1 ATOM 2389 O OD1 ASN 149 . . E 3 23.435 47.759 -6.833 1 28.47 ? OD1 ASN 149 A 1 ATOM 2390 N ND2 ASN 149 . . E 3 24.351 49.781 -7.18 1 21.92 ? ND2 ASN 149 A 1 ATOM 2391 N N LEU 150 . . E 3 19.669 50.091 -9.597 1 14.5 ? N LEU 150 A 1 ATOM 2392 C CA LEU 150 . . E 3 18.467 50.916 -9.836 1 16.03 ? CA LEU 150 A 1 ATOM 2393 C C LEU 150 . . E 3 17.331 50.046 -10.313 1 17.72 ? C LEU 150 A 1 ATOM 2394 O O LEU 150 . . E 3 16.128 50.367 -10.134 1 14.96 ? O LEU 150 A 1 ATOM 2395 C CB LEU 150 . . E 3 18.674 52.014 -10.919 1 13.33 ? CB LEU 150 A 1 ATOM 2396 C CG LEU 150 . . E 3 19.932 52.906 -10.985 1 21.26 ? CG LEU 150 A 1 ATOM 2397 C CD1 LEU 150 . . E 3 19.7 53.854 -12.196 1 9.1 ? CD1 LEU 150 A 1 ATOM 2398 C CD2 LEU 150 . . E 3 20.161 53.729 -9.728 1 22.84 ? CD2 LEU 150 A 1 ATOM 2399 N N ALA 151 . . E 3 17.713 48.954 -10.969 1 23.61 ? N ALA 151 A 1 ATOM 2400 C CA ALA 151 . . E 3 16.698 48.047 -11.455 1 28.38 ? CA ALA 151 A 1 ATOM 2401 C C ALA 151 . . E 3 15.988 47.598 -10.199 1 26.24 ? C ALA 151 A 1 ATOM 2402 O O ALA 151 . . E 3 14.784 47.459 -10.219 1 31.44 ? O ALA 151 A 1 ATOM 2403 C CB ALA 151 . . E 3 17.352 46.835 -12.232 1 14.51 ? CB ALA 151 A 1 ATOM 2404 N N LYS 152 . . E 3 16.765 47.445 -9.116 1 30.18 ? N LYS 152 A 1 ATOM 2405 C CA LYS 152 . . E 3 16.331 47.036 -7.767 1 30.07 ? CA LYS 152 A 1 ATOM 2406 C C LYS 152 . . E 3 15.688 48.124 -6.893 1 30.25 ? C LYS 152 A 1 ATOM 2407 O O LYS 152 . . E 3 15.044 47.825 -5.885 1 27.85 ? O LYS 152 A 1 ATOM 2408 C CB LYS 152 . . E 3 17.525 46.454 -6.989 1 24.86 ? CB LYS 152 A 1 ATOM 2409 C CG LYS 152 . . E 3 17.171 46.071 -5.542 1 44.06 ? CG LYS 152 A 1 ATOM 2410 C CD LYS 152 . . E 3 17.858 44.767 -5.062 1 51.19 ? CD LYS 152 A 1 ATOM 2411 C CE LYS 152 . . E 3 17.17 44.156 -3.808 1 43.95 ? CE LYS 152 A 1 ATOM 2412 N NZ LYS 152 . . E 3 17.643 42.742 -3.588 1 33.99 ? NZ LYS 152 A 1 ATOM 2413 N N GLN 153 . . E 3 15.851 49.388 -7.228 1 31.71 ? N GLN 153 A 1 ATOM 2414 C CA GLN 153 . . E 3 15.254 50.417 -6.382 1 32.74 ? CA GLN 153 A 1 ATOM 2415 C C GLN 153 . . E 3 13.736 50.301 -6.292 1 33.6 ? C GLN 153 A 1 ATOM 2416 O O GLN 153 . . E 3 13.156 49.477 -6.977 1 30.37 ? O GLN 153 A 1 ATOM 2417 C CB GLN 153 . . E 3 15.621 51.804 -6.912 1 35.66 ? CB GLN 153 A 1 ATOM 2418 C CG GLN 153 . . E 3 16.853 52.369 -6.243 1 31.76 ? CG GLN 153 A 1 ATOM 2419 C CD GLN 153 . . E 3 16.565 53.664 -5.498 1 24.89 ? CD GLN 153 A 1 ATOM 2420 O OE1 GLN 153 . . E 3 15.467 54.219 -5.549 1 26.83 ? OE1 GLN 153 A 1 ATOM 2421 N NE2 GLN 153 . . E 3 17.564 54.154 -4.81 1 28.09 ? NE2 GLN 153 A 1 ATOM 2422 N N PRO 154 . . E 3 13.095 51.092 -5.396 1 33.92 ? N PRO 154 A 1 ATOM 2423 C CA PRO 154 . . E 3 11.671 51.387 -5.229 1 29.65 ? CA PRO 154 A 1 ATOM 2424 C C PRO 154 . . E 3 11.008 52.117 -6.387 1 29.84 ? C PRO 154 A 1 ATOM 2425 O O PRO 154 . . E 3 9.803 52.012 -6.542 1 33.82 ? O PRO 154 A 1 ATOM 2426 C CB PRO 154 . . E 3 11.627 52.17 -3.918 1 29.58 ? CB PRO 154 A 1 ATOM 2427 C CG PRO 154 . . E 3 12.696 51.506 -3.145 1 30.55 ? CG PRO 154 A 1 ATOM 2428 C CD PRO 154 . . E 3 13.79 51.602 -4.181 1 32.15 ? CD PRO 154 A 1 ATOM 2429 N N ASP 155 . . E 3 11.743 52.894 -7.172 1 36.54 ? N ASP 155 A 1 ATOM 2430 C CA ASP 155 . . E 3 11.108 53.607 -8.278 1 39.41 ? CA ASP 155 A 1 ATOM 2431 C C ASP 155 . . E 3 11.312 52.905 -9.594 1 44.65 ? C ASP 155 A 1 ATOM 2432 O O ASP 155 . . E 3 11.794 53.532 -10.532 1 55 ? O ASP 155 A 1 ATOM 2433 C CB ASP 155 . . E 3 11.651 55.057 -8.394 1 35.23 ? CB ASP 155 A 1 ATOM 2434 C CG ASP 155 . . E 3 13.199 55.157 -8.44 1 45.04 ? CG ASP 155 A 1 ATOM 2435 O OD1 ASP 155 . . E 3 13.799 55.325 -9.534 1 49.19 ? OD1 ASP 155 A 1 ATOM 2436 O OD2 ASP 155 . . E 3 13.836 55.108 -7.363 1 54.84 ? OD2 ASP 155 A 1 ATOM 2437 N N ALA 156 . . E 3 10.932 51.633 -9.698 1 41.2 ? N ALA 156 A 1 ATOM 2438 C CA ALA 156 . . E 3 11.144 50.906 -10.952 1 33.19 ? CA ALA 156 A 1 ATOM 2439 C C ALA 156 . . E 3 9.897 50.144 -11.417 1 36.82 ? C ALA 156 A 1 ATOM 2440 O O ALA 156 . . E 3 9.431 49.203 -10.75 1 32.92 ? O ALA 156 A 1 ATOM 2441 C CB ALA 156 . . E 3 12.297 49.952 -10.765 1 33.34 ? CB ALA 156 A 1 ATOM 2442 N N MET 157 . . E 3 9.358 50.572 -12.569 1 41.66 ? N MET 157 A 1 ATOM 2443 C CA MET 157 . . E 3 8.133 50.009 -13.17 1 40.32 ? CA MET 157 A 1 ATOM 2444 C C MET 157 . . E 3 8.401 48.578 -13.624 1 39.27 ? C MET 157 A 1 ATOM 2445 O O MET 157 . . E 3 9.527 48.197 -13.989 1 32.56 ? O MET 157 A 1 ATOM 2446 C CB MET 157 . . E 3 7.686 50.841 -14.392 1 42.76 ? CB MET 157 A 1 ATOM 2447 C CG MET 157 . . E 3 7.654 52.369 -14.203 1 49.14 ? CG MET 157 A 1 ATOM 2448 S SD MET 157 . . E 3 9.253 53.227 -13.703 1 55 ? SD MET 157 A 1 ATOM 2449 C CE MET 157 . . E 3 10.081 53.57 -15.281 1 48.56 ? CE MET 157 A 1 ATOM 2450 N N THR 158 . . E 3 7.368 47.763 -13.602 1 39.62 ? N THR 158 A 1 ATOM 2451 C CA THR 158 . . E 3 7.58 46.393 -14.006 1 39.36 ? CA THR 158 A 1 ATOM 2452 C C THR 158 . . E 3 7.528 46.378 -15.523 1 40.49 ? C THR 158 A 1 ATOM 2453 O O THR 158 . . E 3 6.862 47.235 -16.122 1 36.16 ? O THR 158 A 1 ATOM 2454 C CB THR 158 . . E 3 6.476 45.49 -13.373 1 44.49 ? CB THR 158 A 1 ATOM 2455 O OG1 THR 158 . . E 3 6.953 44.144 -13.317 1 51.36 ? OG1 THR 158 A 1 ATOM 2456 C CG2 THR 158 . . E 3 5.173 45.534 -14.194 1 41.81 ? CG2 THR 158 A 1 ATOM 2457 N N HIS 159 . . E 3 8.253 45.437 -16.127 1 42.96 ? N HIS 159 A 1 ATOM 2458 C CA HIS 159 . . E 3 8.304 45.249 -17.589 1 48.59 ? CA HIS 159 A 1 ATOM 2459 C C HIS 159 . . E 3 8.278 43.738 -17.818 1 49.13 ? C HIS 159 A 1 ATOM 2460 O O HIS 159 . . E 3 8.929 43.018 -17.059 1 50.14 ? O HIS 159 A 1 ATOM 2461 C CB HIS 159 . . E 3 9.61 45.841 -18.175 1 46.54 ? CB HIS 159 A 1 ATOM 2462 C CG HIS 159 . . E 3 9.583 46.039 -19.665 1 46.42 ? CG HIS 159 A 1 ATOM 2463 N ND1 HIS 159 . . E 3 9.799 45.015 -20.563 1 46.94 ? ND1 HIS 159 A 1 ATOM 2464 C CD2 HIS 159 . . E 3 9.355 47.15 -20.409 1 48.3 ? CD2 HIS 159 A 1 ATOM 2465 C CE1 HIS 159 . . E 3 9.704 45.486 -21.797 1 46.22 ? CE1 HIS 159 A 1 ATOM 2466 N NE2 HIS 159 . . E 3 9.436 46.778 -21.731 1 43.6 ? NE2 HIS 159 A 1 ATOM 2467 N N PRO 160 . . E 3 7.556 43.235 -18.86 1 53.19 ? N PRO 160 A 1 ATOM 2468 C CA PRO 160 . . E 3 7.371 41.79 -19.096 1 50.53 ? CA PRO 160 A 1 ATOM 2469 C C PRO 160 . . E 3 8.668 41.047 -18.814 1 51.69 ? C PRO 160 A 1 ATOM 2470 O O PRO 160 . . E 3 8.765 40.152 -17.962 1 51.73 ? O PRO 160 A 1 ATOM 2471 C CB PRO 160 . . E 3 6.896 41.746 -20.546 1 44.13 ? CB PRO 160 A 1 ATOM 2472 C CG PRO 160 . . E 3 7.443 43.047 -21.118 1 48.96 ? CG PRO 160 A 1 ATOM 2473 C CD PRO 160 . . E 3 6.998 43.964 -20.022 1 53.47 ? CD PRO 160 A 1 ATOM 2474 N N ASP 161 . . E 3 9.671 41.47 -19.554 1 48.49 ? N ASP 161 A 1 ATOM 2475 C CA ASP 161 . . E 3 11.005 40.991 -19.361 1 45.43 ? CA ASP 161 A 1 ATOM 2476 C C ASP 161 . . E 3 11.787 42.201 -18.837 1 42.13 ? C ASP 161 A 1 ATOM 2477 O O ASP 161 . . E 3 11.593 43.309 -19.356 1 48.74 ? O ASP 161 A 1 ATOM 2478 C CB ASP 161 . . E 3 11.536 40.472 -20.705 1 48.5 ? CB ASP 161 A 1 ATOM 2479 C CG ASP 161 . . E 3 11.129 41.336 -21.885 1 48.94 ? CG ASP 161 A 1 ATOM 2480 O OD1 ASP 161 . . E 3 12.014 41.98 -22.472 1 42.36 ? OD1 ASP 161 A 1 ATOM 2481 O OD2 ASP 161 . . E 3 9.929 41.36 -22.224 1 41.52 ? OD2 ASP 161 A 1 ATOM 2482 N N GLY 162 . . E 3 12.581 41.987 -17.778 1 32.44 ? N GLY 162 A 1 ATOM 2483 C CA GLY 162 . . E 3 13.418 43 -17.144 1 21.4 ? CA GLY 162 A 1 ATOM 2484 C C GLY 162 . . E 3 12.679 44.103 -16.395 1 25.06 ? C GLY 162 A 1 ATOM 2485 O O GLY 162 . . E 3 11.441 44.187 -16.35 1 15.57 ? O GLY 162 A 1 ATOM 2486 N N MET 163 . . E 3 13.472 44.972 -15.776 1 31.59 ? N MET 163 A 1 ATOM 2487 C CA MET 163 . . E 3 12.937 46.121 -15.049 1 34.03 ? CA MET 163 A 1 ATOM 2488 C C MET 163 . . E 3 13.191 47.389 -15.817 1 35.97 ? C MET 163 A 1 ATOM 2489 O O MET 163 . . E 3 14.298 47.638 -16.326 1 40.8 ? O MET 163 A 1 ATOM 2490 C CB MET 163 . . E 3 13.581 46.312 -13.682 1 36.34 ? CB MET 163 A 1 ATOM 2491 C CG MET 163 . . E 3 12.606 46.17 -12.539 1 42.75 ? CG MET 163 A 1 ATOM 2492 S SD MET 163 . . E 3 11.898 44.511 -12.485 1 44.85 ? SD MET 163 A 1 ATOM 2493 C CE MET 163 . . E 3 10.341 44.723 -13.38 1 44.59 ? CE MET 163 A 1 ATOM 2494 N N GLN 164 . . E 3 12.135 48.191 -15.877 1 32.34 ? N GLN 164 A 1 ATOM 2495 C CA GLN 164 . . E 3 12.163 49.466 -16.548 1 30 ? CA GLN 164 A 1 ATOM 2496 C C GLN 164 . . E 3 12.568 50.514 -15.541 1 30.25 ? C GLN 164 A 1 ATOM 2497 O O GLN 164 . . E 3 11.862 50.836 -14.598 1 27.76 ? O GLN 164 A 1 ATOM 2498 C CB GLN 164 . . E 3 10.777 49.784 -17.144 1 26.97 ? CB GLN 164 A 1 ATOM 2499 C CG GLN 164 . . E 3 10.654 51.089 -17.914 1 24.46 ? CG GLN 164 A 1 ATOM 2500 C CD GLN 164 . . E 3 9.316 51.223 -18.661 1 26.88 ? CD GLN 164 A 1 ATOM 2501 O OE1 GLN 164 . . E 3 9.285 51.679 -19.789 1 36.11 ? OE1 GLN 164 A 1 ATOM 2502 N NE2 GLN 164 . . E 3 8.218 50.827 -18.035 1 26.58 ? NE2 GLN 164 A 1 ATOM 2503 N N ILE 165 . . E 3 13.817 50.891 -15.707 1 33.93 ? N ILE 165 A 1 ATOM 2504 C CA ILE 165 . . E 3 14.46 51.984 -15.027 1 30.01 ? CA ILE 165 A 1 ATOM 2505 C C ILE 165 . . E 3 14.209 53.253 -15.814 1 26.17 ? C ILE 165 A 1 ATOM 2506 O O ILE 165 . . E 3 14.069 53.159 -17.027 1 30.02 ? O ILE 165 A 1 ATOM 2507 C CB ILE 165 . . E 3 16.008 51.637 -14.897 1 16.21 ? CB ILE 165 A 1 ATOM 2508 C CG1 ILE 165 . . E 3 16.215 50.655 -13.739 1 17.72 ? CG1 ILE 165 A 1 ATOM 2509 C CG2 ILE 165 . . E 3 16.807 52.84 -14.69 1 25.39 ? CG2 ILE 165 A 1 ATOM 2510 C CD1 ILE 165 . . E 3 14.924 50.331 -12.907 1 23.56 ? CD1 ILE 165 A 1 ATOM 2511 N N LYS 166 . . E 3 14.064 54.407 -15.2 1 25.27 ? N LYS 166 A 1 ATOM 2512 C CA LYS 166 . . E 3 13.856 55.574 -16.03 1 25.89 ? CA LYS 166 A 1 ATOM 2513 C C LYS 166 . . E 3 14.99 56.446 -15.713 1 25.73 ? C LYS 166 A 1 ATOM 2514 O O LYS 166 . . E 3 15.13 56.806 -14.551 1 26.84 ? O LYS 166 A 1 ATOM 2515 C CB LYS 166 . . E 3 12.573 56.348 -15.697 1 34.33 ? CB LYS 166 A 1 ATOM 2516 C CG LYS 166 . . E 3 12.441 57.678 -16.513 1 43.24 ? CG LYS 166 A 1 ATOM 2517 C CD LYS 166 . . E 3 11.118 58.451 -16.277 1 52.65 ? CD LYS 166 A 1 ATOM 2518 C CE LYS 166 . . E 3 10.915 59.594 -17.296 1 55 ? CE LYS 166 A 1 ATOM 2519 N NZ LYS 166 . . E 3 9.512 60.135 -17.322 1 51.57 ? NZ LYS 166 A 1 ATOM 2520 N N ILE 167 . . E 3 15.814 56.785 -16.694 1 20.18 ? N ILE 167 A 1 ATOM 2521 C CA ILE 167 . . E 3 16.939 57.579 -16.312 1 18.34 ? CA ILE 167 A 1 ATOM 2522 C C ILE 167 . . E 3 17.691 58.175 -17.487 1 20.7 ? C ILE 167 A 1 ATOM 2523 O O ILE 167 . . E 3 17.674 57.689 -18.616 1 17.89 ? O ILE 167 A 1 ATOM 2524 C CB ILE 167 . . E 3 17.896 56.712 -15.454 1 14.35 ? CB ILE 167 A 1 ATOM 2525 C CG1 ILE 167 . . E 3 18.695 57.618 -14.517 1 16.17 ? CG1 ILE 167 A 1 ATOM 2526 C CG2 ILE 167 . . E 3 18.846 55.904 -16.37 1 22.46 ? CG2 ILE 167 A 1 ATOM 2527 C CD1 ILE 167 . . E 3 19.575 56.889 -13.562 1 13.78 ? CD1 ILE 167 A 1 ATOM 2528 N N THR 168 . . E 3 18.331 59.265 -17.107 1 18.13 ? N THR 168 A 1 ATOM 2529 C CA THR 168 . . E 3 19.185 60.155 -17.833 1 13.26 ? CA THR 168 A 1 ATOM 2530 C C THR 168 . . E 3 20.614 59.707 -17.835 1 14.87 ? C THR 168 A 1 ATOM 2531 O O THR 168 . . E 3 21.246 59.703 -16.796 1 23.81 ? O THR 168 A 1 ATOM 2532 C CB THR 168 . . E 3 19.086 61.54 -17.203 1 23.16 ? CB THR 168 A 1 ATOM 2533 O OG1 THR 168 . . E 3 17.949 62.214 -17.762 1 38.01 ? OG1 THR 168 A 1 ATOM 2534 C CG2 THR 168 . . E 3 20.348 62.314 -17.392 1 20.68 ? CG2 THR 168 A 1 ATOM 2535 N N ARG 169 . . E 3 21.141 59.389 -19.008 1 21.98 ? N ARG 169 A 1 ATOM 2536 C CA ARG 169 . . E 3 22.54 59.005 -19.14 1 18.04 ? CA ARG 169 A 1 ATOM 2537 C C ARG 169 . . E 3 23.434 60.011 -18.443 1 16.36 ? C ARG 169 A 1 ATOM 2538 O O ARG 169 . . E 3 24.587 59.706 -18.117 1 14.61 ? O ARG 169 A 1 ATOM 2539 C CB ARG 169 . . E 3 23.004 58.962 -20.595 1 8.74 ? CB ARG 169 A 1 ATOM 2540 C CG ARG 169 . . E 3 22.433 57.919 -21.479 1 6 ? CG ARG 169 A 1 ATOM 2541 C CD ARG 169 . . E 3 22.715 58.307 -22.951 1 6 ? CD ARG 169 A 1 ATOM 2542 N NE ARG 169 . . E 3 21.892 57.468 -23.816 1 7.77 ? NE ARG 169 A 1 ATOM 2543 C CZ ARG 169 . . E 3 20.588 57.338 -23.642 1 6 ? CZ ARG 169 A 1 ATOM 2544 N NH1 ARG 169 . . E 3 20.031 58.007 -22.661 1 6 ? NH1 ARG 169 A 1 ATOM 2545 N NH2 ARG 169 . . E 3 19.859 56.504 -24.385 1 6 ? NH2 ARG 169 A 1 ATOM 2546 N N GLN 170 . . E 3 22.95 61.232 -18.271 1 18.66 ? N GLN 170 A 1 ATOM 2547 C CA GLN 170 . . E 3 23.787 62.216 -17.617 1 19.32 ? CA GLN 170 A 1 ATOM 2548 C C GLN 170 . . E 3 23.887 61.825 -16.17 1 16.04 ? C GLN 170 A 1 ATOM 2549 O O GLN 170 . . E 3 24.968 61.869 -15.605 1 7.96 ? O GLN 170 A 1 ATOM 2550 C CB GLN 170 . . E 3 23.174 63.605 -17.785 1 17.52 ? CB GLN 170 A 1 ATOM 2551 C CG GLN 170 . . E 3 24.185 64.624 -18.259 1 26.55 ? CG GLN 170 A 1 ATOM 2552 C CD GLN 170 . . E 3 23.535 65.75 -19.049 1 26.12 ? CD GLN 170 A 1 ATOM 2553 O OE1 GLN 170 . . E 3 24.015 66.129 -20.12 1 36.57 ? OE1 GLN 170 A 1 ATOM 2554 N NE2 GLN 170 . . E 3 22.432 66.28 -18.539 1 26.93 ? NE2 GLN 170 A 1 ATOM 2555 N N GLU 171 . . E 3 22.761 61.372 -15.622 1 7.44 ? N GLU 171 A 1 ATOM 2556 C CA GLU 171 . . E 3 22.693 60.893 -14.221 1 18.12 ? CA GLU 171 A 1 ATOM 2557 C C GLU 171 . . E 3 23.642 59.718 -13.941 1 12.67 ? C GLU 171 A 1 ATOM 2558 O O GLU 171 . . E 3 24.474 59.795 -13.012 1 13.4 ? O GLU 171 A 1 ATOM 2559 C CB GLU 171 . . E 3 21.271 60.455 -13.865 1 20.27 ? CB GLU 171 A 1 ATOM 2560 C CG GLU 171 . . E 3 20.401 61.583 -13.325 1 23.57 ? CG GLU 171 A 1 ATOM 2561 C CD GLU 171 . . E 3 19.83 61.251 -11.946 1 26.74 ? CD GLU 171 A 1 ATOM 2562 O OE1 GLU 171 . . E 3 20.507 61.484 -10.91 1 13.87 ? OE1 GLU 171 A 1 ATOM 2563 O OE2 GLU 171 . . E 3 18.688 60.746 -11.92 1 18.2 ? OE2 GLU 171 A 1 ATOM 2564 N N ILE 172 . . E 3 23.545 58.663 -14.761 1 12.53 ? N ILE 172 A 1 ATOM 2565 C CA ILE 172 . . E 3 24.439 57.511 -14.631 1 8.09 ? CA ILE 172 A 1 ATOM 2566 C C ILE 172 . . E 3 25.876 58.025 -14.643 1 6.83 ? C ILE 172 A 1 ATOM 2567 O O ILE 172 . . E 3 26.688 57.567 -13.846 1 12.67 ? O ILE 172 A 1 ATOM 2568 C CB ILE 172 . . E 3 24.195 56.509 -15.807 1 10.79 ? CB ILE 172 A 1 ATOM 2569 C CG1 ILE 172 . . E 3 22.734 56.026 -15.754 1 7.15 ? CG1 ILE 172 A 1 ATOM 2570 C CG2 ILE 172 . . E 3 25.138 55.344 -15.714 1 9.56 ? CG2 ILE 172 A 1 ATOM 2571 C CD1 ILE 172 . . E 3 22.29 55.16 -16.904 1 13.88 ? CD1 ILE 172 A 1 ATOM 2572 N N GLY 173 . . E 3 26.196 58.987 -15.51 1 6 ? N GLY 173 A 1 ATOM 2573 C CA GLY 173 . . E 3 27.541 59.524 -15.515 1 10.97 ? CA GLY 173 A 1 ATOM 2574 C C GLY 173 . . E 3 27.888 60.109 -14.136 1 19.7 ? C GLY 173 A 1 ATOM 2575 O O GLY 173 . . E 3 29.047 60.044 -13.711 1 32.24 ? O GLY 173 A 1 ATOM 2576 N N GLN 174 . . E 3 26.907 60.666 -13.418 1 22.34 ? N GLN 174 A 1 ATOM 2577 C CA GLN 174 . . E 3 27.147 61.287 -12.097 1 21.92 ? CA GLN 174 A 1 ATOM 2578 C C GLN 174 . . E 3 27.317 60.271 -10.966 1 15.93 ? C GLN 174 A 1 ATOM 2579 O O GLN 174 . . E 3 28.267 60.352 -10.178 1 14.99 ? O GLN 174 A 1 ATOM 2580 C CB GLN 174 . . E 3 25.989 62.236 -11.786 1 24.14 ? CB GLN 174 A 1 ATOM 2581 C CG GLN 174 . . E 3 26.065 63.553 -12.562 1 13.84 ? CG GLN 174 A 1 ATOM 2582 C CD GLN 174 . . E 3 24.789 64.325 -12.5 1 15.12 ? CD GLN 174 A 1 ATOM 2583 O OE1 GLN 174 . . E 3 24.589 65.205 -13.309 1 15.5 ? OE1 GLN 174 A 1 ATOM 2584 N NE2 GLN 174 . . E 3 23.899 63.993 -11.546 1 15 ? NE2 GLN 174 A 1 ATOM 2585 N N ILE 175 . . E 3 26.35 59.371 -10.883 1 6 ? N ILE 175 A 1 ATOM 2586 C CA ILE 175 . . E 3 26.363 58.226 -10.007 1 7.48 ? CA ILE 175 A 1 ATOM 2587 C C ILE 175 . . E 3 27.693 57.493 -10.048 1 9.42 ? C ILE 175 A 1 ATOM 2588 O O ILE 175 . . E 3 28.284 57.182 -9.018 1 12.89 ? O ILE 175 A 1 ATOM 2589 C CB ILE 175 . . E 3 25.309 57.227 -10.428 1 6 ? CB ILE 175 A 1 ATOM 2590 C CG1 ILE 175 . . E 3 23.966 57.855 -10.167 1 6 ? CG1 ILE 175 A 1 ATOM 2591 C CG2 ILE 175 . . E 3 25.572 55.894 -9.797 1 6 ? CG2 ILE 175 A 1 ATOM 2592 C CD1 ILE 175 . . E 3 22.901 56.851 -10.203 1 6 ? CD1 ILE 175 A 1 ATOM 2593 N N VAL 176 . . E 3 28.158 57.244 -11.274 1 12.72 ? N VAL 176 A 1 ATOM 2594 C CA VAL 176 . . E 3 29.333 56.405 -11.608 1 6 ? CA VAL 176 A 1 ATOM 2595 C C VAL 176 . . E 3 30.667 57.046 -11.707 1 7.4 ? C VAL 176 A 1 ATOM 2596 O O VAL 176 . . E 3 31.679 56.356 -11.648 1 6.81 ? O VAL 176 A 1 ATOM 2597 C CB VAL 176 . . E 3 29.042 55.674 -12.925 1 10.22 ? CB VAL 176 A 1 ATOM 2598 C CG1 VAL 176 . . E 3 30.227 55.831 -13.922 1 6.14 ? CG1 VAL 176 A 1 ATOM 2599 C CG2 VAL 176 . . E 3 28.682 54.23 -12.573 1 6 ? CG2 VAL 176 A 1 ATOM 2600 N N GLY 177 . . E 3 30.711 58.337 -11.921 1 8.35 ? N GLY 177 A 1 ATOM 2601 C CA GLY 177 . . E 3 32.028 58.929 -12.011 1 11.15 ? CA GLY 177 A 1 ATOM 2602 C C GLY 177 . . E 3 32.599 58.9 -13.408 1 6.33 ? C GLY 177 A 1 ATOM 2603 O O GLY 177 . . E 3 33.79 58.76 -13.603 1 7.01 ? O GLY 177 A 1 ATOM 2604 N N CYS 178 . . E 3 31.772 59.02 -14.412 1 8.26 ? N CYS 178 A 1 ATOM 2605 C CA CYS 178 . . E 3 32.358 59.093 -15.751 1 15.38 ? CA CYS 178 A 1 ATOM 2606 C C CYS 178 . . E 3 31.576 60.203 -16.464 1 12.9 ? C CYS 178 A 1 ATOM 2607 O O CYS 178 . . E 3 30.608 60.673 -15.9 1 6 ? O CYS 178 A 1 ATOM 2608 C CB CYS 178 . . E 3 32.236 57.715 -16.523 1 6 ? CB CYS 178 A 1 ATOM 2609 S SG CYS 178 . . E 3 30.65 56.957 -16.996 1 19.1 ? SG CYS 178 A 1 ATOM 2610 N N SER 179 . . E 3 32.003 60.628 -17.648 1 8 ? N SER 179 A 1 ATOM 2611 C CA SER 179 . . E 3 31.352 61.671 -18.396 1 6 ? CA SER 179 A 1 ATOM 2612 C C SER 179 . . E 3 30.185 61.112 -19.151 1 6.6 ? C SER 179 A 1 ATOM 2613 O O SER 179 . . E 3 30.175 59.918 -19.426 1 17.73 ? O SER 179 A 1 ATOM 2614 C CB SER 179 . . E 3 32.303 62.264 -19.39 1 18.18 ? CB SER 179 A 1 ATOM 2615 O OG SER 179 . . E 3 32.516 61.277 -20.386 1 23.24 ? OG SER 179 A 1 ATOM 2616 N N ARG 180 . . E 3 29.269 61.998 -19.557 1 13.27 ? N ARG 180 A 1 ATOM 2617 C CA ARG 180 . . E 3 28.047 61.669 -20.303 1 15.09 ? CA ARG 180 A 1 ATOM 2618 C C ARG 180 . . E 3 28.262 60.753 -21.518 1 19.25 ? C ARG 180 A 1 ATOM 2619 O O ARG 180 . . E 3 27.488 59.826 -21.723 1 16.65 ? O ARG 180 A 1 ATOM 2620 C CB ARG 180 . . E 3 27.356 62.934 -20.844 1 19.5 ? CB ARG 180 A 1 ATOM 2621 C CG ARG 180 . . E 3 25.945 62.634 -21.47 1 32.19 ? CG ARG 180 A 1 ATOM 2622 C CD ARG 180 . . E 3 25.124 63.771 -22.233 1 14.42 ? CD ARG 180 A 1 ATOM 2623 N NE ARG 180 . . E 3 25.696 64.147 -23.519 1 15.89 ? NE ARG 180 A 1 ATOM 2624 C CZ ARG 180 . . E 3 26.712 64.998 -23.669 1 21.82 ? CZ ARG 180 A 1 ATOM 2625 N NH1 ARG 180 . . E 3 27.274 65.576 -22.605 1 21.19 ? NH1 ARG 180 A 1 ATOM 2626 N NH2 ARG 180 . . E 3 27.198 65.242 -24.891 1 11.64 ? NH2 ARG 180 A 1 ATOM 2627 N N GLU 181 . . E 3 29.302 61.006 -22.316 1 12.92 ? N GLU 181 A 1 ATOM 2628 C CA GLU 181 . . E 3 29.468 60.245 -23.554 1 19.53 ? CA GLU 181 A 1 ATOM 2629 C C GLU 181 . . E 3 29.836 58.822 -23.324 1 20.2 ? C GLU 181 A 1 ATOM 2630 O O GLU 181 . . E 3 29.337 57.94 -24.058 1 15.29 ? O GLU 181 A 1 ATOM 2631 C CB GLU 181 . . E 3 30.547 60.829 -24.466 1 7.71 ? CB GLU 181 A 1 ATOM 2632 C CG GLU 181 . . E 3 30.299 62.225 -24.954 1 19.11 ? CG GLU 181 A 1 ATOM 2633 C CD GLU 181 . . E 3 30.716 63.312 -23.973 1 19.51 ? CD GLU 181 A 1 ATOM 2634 O OE1 GLU 181 . . E 3 31.178 63.065 -22.842 1 18.05 ? OE1 GLU 181 A 1 ATOM 2635 O OE2 GLU 181 . . E 3 30.564 64.468 -24.373 1 15.9 ? OE2 GLU 181 A 1 ATOM 2636 N N THR 182 . . E 3 30.745 58.608 -22.368 1 16.75 ? N THR 182 A 1 ATOM 2637 C CA THR 182 . . E 3 31.155 57.277 -22.011 1 11.14 ? CA THR 182 A 1 ATOM 2638 C C THR 182 . . E 3 29.892 56.47 -21.708 1 6.71 ? C THR 182 A 1 ATOM 2639 O O THR 182 . . E 3 29.692 55.371 -22.213 1 17.8 ? O THR 182 A 1 ATOM 2640 C CB THR 182 . . E 3 32.061 57.319 -20.783 1 20.51 ? CB THR 182 A 1 ATOM 2641 O OG1 THR 182 . . E 3 33.305 57.9 -21.163 1 16.04 ? OG1 THR 182 A 1 ATOM 2642 C CG2 THR 182 . . E 3 32.362 55.907 -20.251 1 20.78 ? CG2 THR 182 A 1 ATOM 2643 N N VAL 183 . . E 3 28.99 56.996 -20.908 1 8.47 ? N VAL 183 A 1 ATOM 2644 C CA VAL 183 . . E 3 27.783 56.212 -20.644 1 8.53 ? CA VAL 183 A 1 ATOM 2645 C C VAL 183 . . E 3 27.047 55.836 -21.945 1 12.75 ? C VAL 183 A 1 ATOM 2646 O O VAL 183 . . E 3 26.71 54.681 -22.146 1 24.82 ? O VAL 183 A 1 ATOM 2647 C CB VAL 183 . . E 3 26.863 57.027 -19.717 1 16.54 ? CB VAL 183 A 1 ATOM 2648 C CG1 VAL 183 . . E 3 25.521 56.35 -19.529 1 9.01 ? CG1 VAL 183 A 1 ATOM 2649 C CG2 VAL 183 . . E 3 27.594 57.204 -18.384 1 12.77 ? CG2 VAL 183 A 1 ATOM 2650 N N GLY 184 . . E 3 26.854 56.8 -22.84 1 10.94 ? N GLY 184 A 1 ATOM 2651 C CA GLY 184 . . E 3 26.093 56.595 -24.06 1 12.64 ? CA GLY 184 A 1 ATOM 2652 C C GLY 184 . . E 3 26.602 55.435 -24.863 1 15.65 ? C GLY 184 A 1 ATOM 2653 O O GLY 184 . . E 3 25.821 54.604 -25.353 1 21.22 ? O GLY 184 A 1 ATOM 2654 N N ARG 185 . . E 3 27.924 55.399 -24.981 1 18.79 ? N ARG 185 A 1 ATOM 2655 C CA ARG 185 . . E 3 28.606 54.355 -25.706 1 20.58 ? CA ARG 185 A 1 ATOM 2656 C C ARG 185 . . E 3 28.425 53.024 -25.095 1 20.32 ? C ARG 185 A 1 ATOM 2657 O O ARG 185 . . E 3 28.023 52.119 -25.791 1 24.49 ? O ARG 185 A 1 ATOM 2658 C CB ARG 185 . . E 3 30.093 54.642 -25.786 1 26.61 ? CB ARG 185 A 1 ATOM 2659 C CG ARG 185 . . E 3 30.39 55.638 -26.883 1 30.04 ? CG ARG 185 A 1 ATOM 2660 C CD ARG 185 . . E 3 31.542 56.448 -26.507 1 31.45 ? CD ARG 185 A 1 ATOM 2661 N NE ARG 185 . . E 3 31.848 57.444 -27.51 1 36.34 ? NE ARG 185 A 1 ATOM 2662 C CZ ARG 185 . . E 3 32.635 58.474 -27.234 1 36.77 ? CZ ARG 185 A 1 ATOM 2663 N NH1 ARG 185 . . E 3 32.902 59.354 -28.179 1 38.7 ? NH1 ARG 185 A 1 ATOM 2664 N NH2 ARG 185 . . E 3 33.123 58.633 -25.998 1 33.17 ? NH2 ARG 185 A 1 ATOM 2665 N N ILE 186 . . E 3 28.725 52.916 -23.8 1 15.33 ? N ILE 186 A 1 ATOM 2666 C CA ILE 186 . . E 3 28.659 51.645 -23.09 1 10.88 ? CA ILE 186 A 1 ATOM 2667 C C ILE 186 . . E 3 27.267 51.119 -23.198 1 7.58 ? C ILE 186 A 1 ATOM 2668 O O ILE 186 . . E 3 27.046 49.959 -23.476 1 11.08 ? O ILE 186 A 1 ATOM 2669 C CB ILE 186 . . E 3 28.965 51.761 -21.573 1 16.96 ? CB ILE 186 A 1 ATOM 2670 C CG1 ILE 186 . . E 3 30.354 52.376 -21.298 1 14.97 ? CG1 ILE 186 A 1 ATOM 2671 C CG2 ILE 186 . . E 3 28.878 50.371 -20.991 1 14.06 ? CG2 ILE 186 A 1 ATOM 2672 C CD1 ILE 186 . . E 3 31.581 51.511 -21.684 1 25.24 ? CD1 ILE 186 A 1 ATOM 2673 N N LEU 187 . . E 3 26.318 52.007 -22.979 1 8.42 ? N LEU 187 A 1 ATOM 2674 C CA LEU 187 . . E 3 24.919 51.654 -23.011 1 11.91 ? CA LEU 187 A 1 ATOM 2675 C C LEU 187 . . E 3 24.584 51.006 -24.336 1 16.01 ? C LEU 187 A 1 ATOM 2676 O O LEU 187 . . E 3 23.778 50.071 -24.383 1 19.51 ? O LEU 187 A 1 ATOM 2677 C CB LEU 187 . . E 3 24.068 52.916 -22.807 1 15.79 ? CB LEU 187 A 1 ATOM 2678 C CG LEU 187 . . E 3 23.109 53.002 -21.63 1 13.01 ? CG LEU 187 A 1 ATOM 2679 C CD1 LEU 187 . . E 3 23.912 53.154 -20.395 1 11.11 ? CD1 LEU 187 A 1 ATOM 2680 C CD2 LEU 187 . . E 3 22.138 54.159 -21.812 1 7.64 ? CD2 LEU 187 A 1 ATOM 2681 N N LYS 188 . . E 3 25.187 51.543 -25.409 1 30.17 ? N LYS 188 A 1 ATOM 2682 C CA LYS 188 . . E 3 25.034 51.061 -26.791 1 34.6 ? CA LYS 188 A 1 ATOM 2683 C C LYS 188 . . E 3 25.583 49.621 -26.887 1 33.97 ? C LYS 188 A 1 ATOM 2684 O O LYS 188 . . E 3 24.856 48.695 -27.266 1 34.67 ? O LYS 188 A 1 ATOM 2685 C CB LYS 188 . . E 3 25.81 51.985 -27.73 1 37.75 ? CB LYS 188 A 1 ATOM 2686 C CG LYS 188 . . E 3 25.101 52.351 -29.02 1 48.7 ? CG LYS 188 A 1 ATOM 2687 C CD LYS 188 . . E 3 25.928 53.4 -29.79 1 55 ? CD LYS 188 A 1 ATOM 2688 C CE LYS 188 . . E 3 26.118 54.709 -28.991 1 52.68 ? CE LYS 188 A 1 ATOM 2689 N NZ LYS 188 . . E 3 26.995 55.698 -29.68 1 47.03 ? NZ LYS 188 A 1 ATOM 2690 N N MET 189 . . E 3 26.856 49.456 -26.522 1 22.9 ? N MET 189 A 1 ATOM 2691 C CA MET 189 . . E 3 27.534 48.157 -26.483 1 22.26 ? CA MET 189 A 1 ATOM 2692 C C MET 189 . . E 3 26.643 47.093 -25.81 1 25.82 ? C MET 189 A 1 ATOM 2693 O O MET 189 . . E 3 26.38 46.045 -26.406 1 31.82 ? O MET 189 A 1 ATOM 2694 C CB MET 189 . . E 3 28.843 48.326 -25.72 1 18.51 ? CB MET 189 A 1 ATOM 2695 C CG MET 189 . . E 3 30.031 47.529 -26.237 1 21.59 ? CG MET 189 A 1 ATOM 2696 S SD MET 189 . . E 3 31.599 48.175 -25.52 1 32.16 ? SD MET 189 A 1 ATOM 2697 C CE MET 189 . . E 3 32.785 47.038 -26.205 1 27.39 ? CE MET 189 A 1 ATOM 2698 N N LEU 190 . . E 3 26.143 47.379 -24.604 1 22.69 ? N LEU 190 A 1 ATOM 2699 C CA LEU 190 . . E 3 25.262 46.472 -23.852 1 18.5 ? CA LEU 190 A 1 ATOM 2700 C C LEU 190 . . E 3 24.003 46.11 -24.597 1 19.01 ? C LEU 190 A 1 ATOM 2701 O O LEU 190 . . E 3 23.48 45.016 -24.464 1 20.28 ? O LEU 190 A 1 ATOM 2702 C CB LEU 190 . . E 3 24.901 47.119 -22.522 1 12.97 ? CB LEU 190 A 1 ATOM 2703 C CG LEU 190 . . E 3 26.079 47.008 -21.562 1 14.05 ? CG LEU 190 A 1 ATOM 2704 C CD1 LEU 190 . . E 3 26.399 48.283 -20.799 1 11.88 ? CD1 LEU 190 A 1 ATOM 2705 C CD2 LEU 190 . . E 3 25.707 45.862 -20.684 1 19.02 ? CD2 LEU 190 A 1 ATOM 2706 N N GLU 191 . . E 3 23.485 47.04 -25.369 1 27.73 ? N GLU 191 A 1 ATOM 2707 C CA GLU 191 . . E 3 22.298 46.729 -26.135 1 30.4 ? CA GLU 191 A 1 ATOM 2708 C C GLU 191 . . E 3 22.707 45.788 -27.271 1 28.65 ? C GLU 191 A 1 ATOM 2709 O O GLU 191 . . E 3 22.086 44.765 -27.474 1 33.58 ? O GLU 191 A 1 ATOM 2710 C CB GLU 191 . . E 3 21.686 48.02 -26.691 1 25.77 ? CB GLU 191 A 1 ATOM 2711 C CG GLU 191 . . E 3 20.186 47.905 -26.96 1 19.87 ? CG GLU 191 A 1 ATOM 2712 C CD GLU 191 . . E 3 19.535 49.247 -27.251 1 28.45 ? CD GLU 191 A 1 ATOM 2713 O OE1 GLU 191 . . E 3 18.29 49.252 -27.321 1 28.93 ? OE1 GLU 191 A 1 ATOM 2714 O OE2 GLU 191 . . E 3 20.251 50.279 -27.403 1 32.26 ? OE2 GLU 191 A 1 ATOM 2715 N N ASP 192 . . E 3 23.761 46.117 -27.999 1 15.74 ? N ASP 192 A 1 ATOM 2716 C CA ASP 192 . . E 3 24.233 45.236 -29.046 1 15.17 ? CA ASP 192 A 1 ATOM 2717 C C ASP 192 . . E 3 24.372 43.808 -28.52 1 21.74 ? C ASP 192 A 1 ATOM 2718 O O ASP 192 . . E 3 24.078 42.866 -29.249 1 30.73 ? O ASP 192 A 1 ATOM 2719 C CB ASP 192 . . E 3 25.594 45.687 -29.566 1 24.25 ? CB ASP 192 A 1 ATOM 2720 C CG ASP 192 . . E 3 25.538 47.034 -30.254 1 36.14 ? CG ASP 192 A 1 ATOM 2721 O OD1 ASP 192 . . E 3 24.445 47.423 -30.713 1 36.88 ? OD1 ASP 192 A 1 ATOM 2722 O OD2 ASP 192 . . E 3 26.593 47.706 -30.346 1 44.01 ? OD2 ASP 192 A 1 ATOM 2723 N N GLN 193 . . E 3 24.844 43.632 -27.28 1 19.56 ? N GLN 193 A 1 ATOM 2724 C CA GLN 193 . . E 3 24.984 42.279 -26.712 1 10.28 ? CA GLN 193 A 1 ATOM 2725 C C GLN 193 . . E 3 23.64 41.714 -26.327 1 11.96 ? C GLN 193 A 1 ATOM 2726 O O GLN 193 . . E 3 23.527 40.537 -26.021 1 16.64 ? O GLN 193 A 1 ATOM 2727 C CB GLN 193 . . E 3 25.87 42.284 -25.476 1 9.3 ? CB GLN 193 A 1 ATOM 2728 C CG GLN 193 . . E 3 27.345 42.58 -25.736 1 10.66 ? CG GLN 193 A 1 ATOM 2729 C CD GLN 193 . . E 3 28.131 42.582 -24.419 1 24.5 ? CD GLN 193 A 1 ATOM 2730 O OE1 GLN 193 . . E 3 28.675 43.604 -24.022 1 30.4 ? OE1 GLN 193 A 1 ATOM 2731 N NE2 GLN 193 . . E 3 28.181 41.446 -23.739 1 25.74 ? NE2 GLN 193 A 1 ATOM 2732 N N ASN 194 . . E 3 22.641 42.582 -26.326 1 6 ? N ASN 194 A 1 ATOM 2733 C CA ASN 194 . . E 3 21.233 42.279 -26.054 1 13.25 ? CA ASN 194 A 1 ATOM 2734 C C ASN 194 . . E 3 20.955 42.179 -24.56 1 18.36 ? C ASN 194 A 1 ATOM 2735 O O ASN 194 . . E 3 20.029 41.482 -24.131 1 32.17 ? O ASN 194 A 1 ATOM 2736 C CB ASN 194 . . E 3 20.818 40.954 -26.727 1 27.73 ? CB ASN 194 A 1 ATOM 2737 C CG ASN 194 . . E 3 21.199 40.871 -28.23 1 44.19 ? CG ASN 194 A 1 ATOM 2738 O OD1 ASN 194 . . E 3 20.868 41.744 -29.03 1 50.76 ? OD1 ASN 194 A 1 ATOM 2739 N ND2 ASN 194 . . E 3 21.889 39.786 -28.609 1 55 ? ND2 ASN 194 A 1 ATOM 2740 N N LEU 195 . . E 3 21.744 42.887 -23.755 1 13.17 ? N LEU 195 A 1 ATOM 2741 C CA LEU 195 . . E 3 21.591 42.85 -22.302 1 14.94 ? CA LEU 195 A 1 ATOM 2742 C C LEU 195 . . E 3 20.598 43.877 -21.746 1 18.36 ? C LEU 195 A 1 ATOM 2743 O O LEU 195 . . E 3 20.198 43.77 -20.601 1 14.45 ? O LEU 195 A 1 ATOM 2744 C CB LEU 195 . . E 3 22.973 43.045 -21.64 1 11.28 ? CB LEU 195 A 1 ATOM 2745 C CG LEU 195 . . E 3 23.847 41.776 -21.746 1 9.83 ? CG LEU 195 A 1 ATOM 2746 C CD1 LEU 195 . . E 3 25.158 42.059 -21.127 1 6 ? CD1 LEU 195 A 1 ATOM 2747 C CD2 LEU 195 . . E 3 23.211 40.584 -21.027 1 7.24 ? CD2 LEU 195 A 1 ATOM 2748 N N ILE 196 . . E 3 20.193 44.862 -22.543 1 31.48 ? N ILE 196 A 1 ATOM 2749 C CA ILE 196 . . E 3 19.25 45.918 -22.12 1 27.12 ? CA ILE 196 A 1 ATOM 2750 C C ILE 196 . . E 3 18.582 46.506 -23.365 1 26.51 ? C ILE 196 A 1 ATOM 2751 O O ILE 196 . . E 3 18.933 46.125 -24.472 1 20.22 ? O ILE 196 A 1 ATOM 2752 C CB ILE 196 . . E 3 19.975 47.111 -21.381 1 19.68 ? CB ILE 196 A 1 ATOM 2753 C CG1 ILE 196 . . E 3 20.829 47.921 -22.363 1 13.37 ? CG1 ILE 196 A 1 ATOM 2754 C CG2 ILE 196 . . E 3 20.928 46.58 -20.332 1 18.05 ? CG2 ILE 196 A 1 ATOM 2755 C CD1 ILE 196 . . E 3 21.673 49.028 -21.682 1 11.77 ? CD1 ILE 196 A 1 ATOM 2756 N N SER 197 . . E 3 17.603 47.382 -23.206 1 24.29 ? N SER 197 A 1 ATOM 2757 C CA SER 197 . . E 3 17.077 48.1 -24.354 1 20.89 ? CA SER 197 A 1 ATOM 2758 C C SER 197 . . E 3 16.804 49.468 -23.793 1 24.85 ? C SER 197 A 1 ATOM 2759 O O SER 197 . . E 3 16.241 49.606 -22.705 1 23.41 ? O SER 197 A 1 ATOM 2760 C CB SER 197 . . E 3 15.795 47.473 -24.885 1 12.72 ? CB SER 197 A 1 ATOM 2761 O OG SER 197 . . E 3 14.734 47.643 -23.993 1 16.09 ? OG SER 197 A 1 ATOM 2762 N N ALA 198 . . E 3 17.239 50.475 -24.526 1 31.93 ? N ALA 198 A 1 ATOM 2763 C CA ALA 198 . . E 3 17.156 51.854 -24.072 1 30.93 ? CA ALA 198 A 1 ATOM 2764 C C ALA 198 . . E 3 16.503 52.786 -25.069 1 29.93 ? C ALA 198 A 1 ATOM 2765 O O ALA 198 . . E 3 16.359 52.447 -26.216 1 33.61 ? O ALA 198 A 1 ATOM 2766 C CB ALA 198 . . E 3 18.545 52.337 -23.776 1 30.54 ? CB ALA 198 A 1 ATOM 2767 N N HIS 199 . . E 3 16.159 53.99 -24.624 1 38.11 ? N HIS 199 A 1 ATOM 2768 C CA HIS 199 . . E 3 15.483 55.008 -25.451 1 36.12 ? CA HIS 199 A 1 ATOM 2769 C C HIS 199 . . E 3 14.906 56.079 -24.477 1 35.84 ? C HIS 199 A 1 ATOM 2770 O O HIS 199 . . E 3 13.855 56.647 -24.726 1 34.63 ? O HIS 199 A 1 ATOM 2771 C CB HIS 199 . . E 3 14.393 54.274 -26.239 1 38.64 ? CB HIS 199 A 1 ATOM 2772 C CG HIS 199 . . E 3 13.387 55.16 -26.881 1 50.54 ? CG HIS 199 A 1 ATOM 2773 N ND1 HIS 199 . . E 3 12.048 55.106 -26.558 1 47.44 ? ND1 HIS 199 A 1 ATOM 2774 C CD2 HIS 199 . . E 3 13.516 56.141 -27.809 1 50.46 ? CD2 HIS 199 A 1 ATOM 2775 C CE1 HIS 199 . . E 3 11.387 56.013 -27.252 1 50.9 ? CE1 HIS 199 A 1 ATOM 2776 N NE2 HIS 199 . . E 3 12.257 56.653 -28.018 1 53.55 ? NE2 HIS 199 A 1 ATOM 2777 N N GLY 200 . . E 3 15.633 56.361 -23.393 1 40.6 ? N GLY 200 A 1 ATOM 2778 C CA GLY 200 . . E 3 15.18 57.237 -22.306 1 38.26 ? CA GLY 200 A 1 ATOM 2779 C C GLY 200 . . E 3 14.804 56.313 -21.127 1 39.05 ? C GLY 200 A 1 ATOM 2780 O O GLY 200 . . E 3 15.325 56.376 -19.982 1 22.5 ? O GLY 200 A 1 ATOM 2781 N N LYS 201 . . E 3 13.834 55.449 -21.403 1 40.63 ? N LYS 201 A 1 ATOM 2782 C CA LYS 201 . . E 3 13.513 54.431 -20.435 1 39.59 ? CA LYS 201 A 1 ATOM 2783 C C LYS 201 . . E 3 14.408 53.265 -20.819 1 36.65 ? C LYS 201 A 1 ATOM 2784 O O LYS 201 . . E 3 14.655 53.04 -21.996 1 41.86 ? O LYS 201 A 1 ATOM 2785 C CB LYS 201 . . E 3 12.014 54.072 -20.514 1 37.87 ? CB LYS 201 A 1 ATOM 2786 C CG LYS 201 . . E 3 11.402 53.85 -21.875 1 38.9 ? CG LYS 201 A 1 ATOM 2787 C CD LYS 201 . . E 3 11.902 52.585 -22.569 1 43.23 ? CD LYS 201 A 1 ATOM 2788 C CE LYS 201 . . E 3 11.087 52.226 -23.844 1 44.23 ? CE LYS 201 A 1 ATOM 2789 N NZ LYS 201 . . E 3 11.62 50.97 -24.482 1 41.29 ? NZ LYS 201 A 1 ATOM 2790 N N THR 202 . . E 3 14.944 52.558 -19.84 1 28.72 ? N THR 202 A 1 ATOM 2791 C CA THR 202 . . E 3 15.822 51.453 -20.15 1 19.94 ? CA THR 202 A 1 ATOM 2792 C C THR 202 . . E 3 15.253 50.205 -19.575 1 18.34 ? C THR 202 A 1 ATOM 2793 O O THR 202 . . E 3 14.516 50.265 -18.598 1 18.19 ? O THR 202 A 1 ATOM 2794 C CB THR 202 . . E 3 17.185 51.635 -19.551 1 18.1 ? CB THR 202 A 1 ATOM 2795 O OG1 THR 202 . . E 3 17.719 52.896 -19.955 1 22.06 ? OG1 THR 202 A 1 ATOM 2796 C CG2 THR 202 . . E 3 18.123 50.582 -20.051 1 16.92 ? CG2 THR 202 A 1 ATOM 2797 N N ILE 203 . . E 3 15.571 49.082 -20.193 1 12.33 ? N ILE 203 A 1 ATOM 2798 C CA ILE 203 . . E 3 15.131 47.801 -19.689 1 17.49 ? CA ILE 203 A 1 ATOM 2799 C C ILE 203 . . E 3 16.394 47.051 -19.385 1 20.87 ? C ILE 203 A 1 ATOM 2800 O O ILE 203 . . E 3 17.32 47.026 -20.205 1 25.38 ? O ILE 203 A 1 ATOM 2801 C CB ILE 203 . . E 3 14.324 46.957 -20.731 1 30.93 ? CB ILE 203 A 1 ATOM 2802 C CG1 ILE 203 . . E 3 12.945 47.573 -20.95 1 29.56 ? CG1 ILE 203 A 1 ATOM 2803 C CG2 ILE 203 . . E 3 14.214 45.513 -20.253 1 29.31 ? CG2 ILE 203 A 1 ATOM 2804 C CD1 ILE 203 . . E 3 12.963 48.788 -21.845 1 39.12 ? CD1 ILE 203 A 1 ATOM 2805 N N VAL 204 . . E 3 16.475 46.493 -18.189 1 22.88 ? N VAL 204 A 1 ATOM 2806 C CA VAL 204 . . E 3 17.632 45.693 -17.845 1 19.38 ? CA VAL 204 A 1 ATOM 2807 C C VAL 204 . . E 3 17.099 44.261 -18.011 1 24.35 ? C VAL 204 A 1 ATOM 2808 O O VAL 204 . . E 3 15.936 43.974 -17.64 1 14.54 ? O VAL 204 A 1 ATOM 2809 C CB VAL 204 . . E 3 18.048 45.966 -16.394 1 18.13 ? CB VAL 204 A 1 ATOM 2810 C CG1 VAL 204 . . E 3 19.384 45.296 -16.098 1 21.2 ? CG1 VAL 204 A 1 ATOM 2811 C CG2 VAL 204 . . E 3 18.13 47.463 -16.174 1 29.06 ? CG2 VAL 204 A 1 ATOM 2812 N N VAL 205 . . E 3 17.949 43.395 -18.564 1 26.57 ? N VAL 205 A 1 ATOM 2813 C CA VAL 205 . . E 3 17.664 41.974 -18.886 1 29.35 ? CA VAL 205 A 1 ATOM 2814 C C VAL 205 . . E 3 17.006 41.936 -20.263 1 30.49 ? C VAL 205 A 1 ATOM 2815 O O VAL 205 . . E 3 15.794 42.006 -20.424 1 24.27 ? O VAL 205 A 1 ATOM 2816 C CB VAL 205 . . E 3 16.729 41.301 -17.811 1 27.54 ? CB VAL 205 A 1 ATOM 2817 C CG1 VAL 205 . . E 3 16.268 39.902 -18.225 1 28.28 ? CG1 VAL 205 A 1 ATOM 2818 C CG2 VAL 205 . . E 3 17.522 41.095 -16.563 1 34.11 ? CG2 VAL 205 A 1 ATOM 2819 N N TYR 206 . . E 3 17.893 41.873 -21.254 1 37.63 ? N TYR 206 A 1 ATOM 2820 C CA TYR 206 . . E 3 17.576 41.828 -22.675 1 43.47 ? CA TYR 206 A 1 ATOM 2821 C C TYR 206 . . E 3 16.423 42.716 -23.135 1 48.68 ? C TYR 206 A 1 ATOM 2822 O O TYR 206 . . E 3 15.748 43.405 -22.345 1 48.78 ? O TYR 206 A 1 ATOM 2823 C CB TYR 206 . . E 3 17.299 40.342 -23.109 1 55 ? CB TYR 206 A 1 ATOM 2824 C CG TYR 206 . . E 3 15.95 39.653 -22.778 1 55 ? CG TYR 206 A 1 ATOM 2825 C CD1 TYR 206 . . E 3 15.838 38.702 -21.75 1 55 ? CD1 TYR 206 A 1 ATOM 2826 C CD2 TYR 206 . . E 3 14.797 39.941 -23.516 1 55 ? CD2 TYR 206 A 1 ATOM 2827 C CE1 TYR 206 . . E 3 14.603 38.048 -21.479 1 54.5 ? CE1 TYR 206 A 1 ATOM 2828 C CE2 TYR 206 . . E 3 13.568 39.302 -23.258 1 55 ? CE2 TYR 206 A 1 ATOM 2829 C CZ TYR 206 . . E 3 13.467 38.36 -22.242 1 55 ? CZ TYR 206 A 1 ATOM 2830 O OH TYR 206 . . E 3 12.219 37.75 -22.026 1 55 ? OH TYR 206 A 1 ATOM 2831 N N GLY 207 . . E 3 16.218 42.703 -24.439 1 50.28 ? N GLY 207 A 1 ATOM 2832 C CA GLY 207 . . E 3 15.171 43.51 -25.023 1 48.38 ? CA GLY 207 A 1 ATOM 2833 C C GLY 207 . . E 3 15.777 44.266 -26.18 1 48.9 ? C GLY 207 A 1 ATOM 2834 O O GLY 207 . . E 3 15.061 45.093 -26.801 1 48.99 ? O GLY 207 A 1 ATOM 2835 N N PRO 9 . . F 3 32.458 55.919 32.757 1 37.76 ? N PRO 9 B 1 ATOM 2836 C CA PRO 9 . . F 3 31.061 56.308 33.04 1 42.32 ? CA PRO 9 B 1 ATOM 2837 C C PRO 9 . . F 3 30.11 55.175 32.674 1 42.87 ? C PRO 9 B 1 ATOM 2838 O O PRO 9 . . F 3 29.905 54.235 33.456 1 39.62 ? O PRO 9 B 1 ATOM 2839 C CB PRO 9 . . F 3 30.821 57.571 32.223 1 40.69 ? CB PRO 9 B 1 ATOM 2840 C CG PRO 9 . . F 3 31.619 57.247 30.946 1 41.95 ? CG PRO 9 B 1 ATOM 2841 C CD PRO 9 . . F 3 32.907 56.647 31.525 1 43.1 ? CD PRO 9 B 1 ATOM 2842 N N THR 10 . . F 3 29.529 55.27 31.484 1 43.95 ? N THR 10 B 1 ATOM 2843 C CA THR 10 . . F 3 28.632 54.234 30.999 1 40.86 ? CA THR 10 B 1 ATOM 2844 C C THR 10 . . F 3 29.481 53.006 30.641 1 36.55 ? C THR 10 B 1 ATOM 2845 O O THR 10 . . F 3 29.137 51.878 30.967 1 34.19 ? O THR 10 B 1 ATOM 2846 C CB THR 10 . . F 3 27.857 54.711 29.715 1 40.48 ? CB THR 10 B 1 ATOM 2847 O OG1 THR 10 . . F 3 27.258 55.99 29.938 1 35.33 ? OG1 THR 10 B 1 ATOM 2848 C CG2 THR 10 . . F 3 26.755 53.755 29.376 1 34.81 ? CG2 THR 10 B 1 ATOM 2849 N N LEU 11 . . F 3 30.621 53.27 30.002 1 33.11 ? N LEU 11 B 1 ATOM 2850 C CA LEU 11 . . F 3 31.501 52.225 29.469 1 36.38 ? CA LEU 11 B 1 ATOM 2851 C C LEU 11 . . F 3 31.904 51.108 30.418 1 38.94 ? C LEU 11 B 1 ATOM 2852 O O LEU 11 . . F 3 32.097 49.996 29.943 1 33.94 ? O LEU 11 B 1 ATOM 2853 C CB LEU 11 . . F 3 32.805 52.824 28.912 1 27.13 ? CB LEU 11 B 1 ATOM 2854 C CG LEU 11 . . F 3 32.748 53.835 27.772 1 23.02 ? CG LEU 11 B 1 ATOM 2855 C CD1 LEU 11 . . F 3 34.161 53.918 27.222 1 27.23 ? CD1 LEU 11 B 1 ATOM 2856 C CD2 LEU 11 . . F 3 31.807 53.43 26.663 1 6.56 ? CD2 LEU 11 B 1 ATOM 2857 N N GLU 12 . . F 3 32.042 51.37 31.723 1 44.43 ? N GLU 12 B 1 ATOM 2858 C CA GLU 12 . . F 3 32.478 50.31 32.626 1 40.52 ? CA GLU 12 B 1 ATOM 2859 C C GLU 12 . . F 3 31.4 49.304 32.887 1 33.49 ? C GLU 12 B 1 ATOM 2860 O O GLU 12 . . F 3 31.705 48.116 32.899 1 36.19 ? O GLU 12 B 1 ATOM 2861 C CB GLU 12 . . F 3 32.976 50.894 33.965 1 46.7 ? CB GLU 12 B 1 ATOM 2862 C CG GLU 12 . . F 3 34.478 51.375 33.932 1 47.64 ? CG GLU 12 B 1 ATOM 2863 C CD GLU 12 . . F 3 35.526 50.24 33.665 1 51.36 ? CD GLU 12 B 1 ATOM 2864 O OE1 GLU 12 . . F 3 35.124 49.076 33.4 1 52.48 ? OE1 GLU 12 B 1 ATOM 2865 O OE2 GLU 12 . . F 3 36.759 50.496 33.726 1 50.54 ? OE2 GLU 12 B 1 ATOM 2866 N N TRP 13 . . F 3 30.156 49.725 33.083 1 25.07 ? N TRP 13 B 1 ATOM 2867 C CA TRP 13 . . F 3 29.129 48.71 33.26 1 27.05 ? CA TRP 13 B 1 ATOM 2868 C C TRP 13 . . F 3 29.084 47.877 31.964 1 31.78 ? C TRP 13 B 1 ATOM 2869 O O TRP 13 . . F 3 28.862 46.654 31.996 1 37.55 ? O TRP 13 B 1 ATOM 2870 C CB TRP 13 . . F 3 27.762 49.348 33.511 1 26.56 ? CB TRP 13 B 1 ATOM 2871 C CG TRP 13 . . F 3 26.905 49.489 32.315 1 29.3 ? CG TRP 13 B 1 ATOM 2872 C CD1 TRP 13 . . F 3 27.13 50.276 31.229 1 27.96 ? CD1 TRP 13 B 1 ATOM 2873 C CD2 TRP 13 . . F 3 25.66 48.824 32.077 1 30.19 ? CD2 TRP 13 B 1 ATOM 2874 N NE1 TRP 13 . . F 3 26.103 50.154 30.317 1 27.93 ? NE1 TRP 13 B 1 ATOM 2875 C CE2 TRP 13 . . F 3 25.183 49.269 30.81 1 39.66 ? CE2 TRP 13 B 1 ATOM 2876 C CE3 TRP 13 . . F 3 24.896 47.899 32.806 1 27.46 ? CE3 TRP 13 B 1 ATOM 2877 C CZ2 TRP 13 . . F 3 23.972 48.819 30.253 1 42.68 ? CZ2 TRP 13 B 1 ATOM 2878 C CZ3 TRP 13 . . F 3 23.69 47.449 32.256 1 35.1 ? CZ3 TRP 13 B 1 ATOM 2879 C CH2 TRP 13 . . F 3 23.243 47.913 30.988 1 43.87 ? CH2 TRP 13 B 1 ATOM 2880 N N PHE 14 . . F 3 29.297 48.558 30.826 1 38.54 ? N PHE 14 B 1 ATOM 2881 C CA PHE 14 . . F 3 29.356 47.941 29.48 1 28.83 ? CA PHE 14 B 1 ATOM 2882 C C PHE 14 . . F 3 30.544 47.004 29.408 1 27.84 ? C PHE 14 B 1 ATOM 2883 O O PHE 14 . . F 3 30.401 45.804 29.175 1 28.9 ? O PHE 14 B 1 ATOM 2884 C CB PHE 14 . . F 3 29.518 49.032 28.378 1 30.58 ? CB PHE 14 B 1 ATOM 2885 C CG PHE 14 . . F 3 29.981 48.524 26.987 1 19.41 ? CG PHE 14 B 1 ATOM 2886 C CD1 PHE 14 . . F 3 29.073 48.013 26.063 1 17.79 ? CD1 PHE 14 B 1 ATOM 2887 C CD2 PHE 14 . . F 3 31.321 48.543 26.652 1 13.08 ? CD2 PHE 14 B 1 ATOM 2888 C CE1 PHE 14 . . F 3 29.489 47.537 24.866 1 14.72 ? CE1 PHE 14 B 1 ATOM 2889 C CE2 PHE 14 . . F 3 31.736 48.073 25.472 1 13.06 ? CE2 PHE 14 B 1 ATOM 2890 C CZ PHE 14 . . F 3 30.811 47.558 24.566 1 16.63 ? CZ PHE 14 B 1 ATOM 2891 N N LEU 15 . . F 3 31.71 47.57 29.681 1 17.39 ? N LEU 15 B 1 ATOM 2892 C CA LEU 15 . . F 3 32.948 46.865 29.526 1 22.6 ? CA LEU 15 B 1 ATOM 2893 C C LEU 15 . . F 3 33.068 45.781 30.536 1 24.82 ? C LEU 15 B 1 ATOM 2894 O O LEU 15 . . F 3 34.022 45.025 30.483 1 33.6 ? O LEU 15 B 1 ATOM 2895 C CB LEU 15 . . F 3 34.126 47.861 29.642 1 39.7 ? CB LEU 15 B 1 ATOM 2896 C CG LEU 15 . . F 3 35.397 47.719 28.729 1 53.9 ? CG LEU 15 B 1 ATOM 2897 C CD1 LEU 15 . . F 3 36.286 48.993 28.907 1 50.82 ? CD1 LEU 15 B 1 ATOM 2898 C CD2 LEU 15 . . F 3 36.197 46.417 29.087 1 54.49 ? CD2 LEU 15 B 1 ATOM 2899 N N SER 16 . . F 3 32.118 45.699 31.465 1 37.79 ? N SER 16 B 1 ATOM 2900 C CA SER 16 . . F 3 32.175 44.635 32.463 1 39.52 ? CA SER 16 B 1 ATOM 2901 C C SER 16 . . F 3 31.641 43.343 31.842 1 37.51 ? C SER 16 B 1 ATOM 2902 O O SER 16 . . F 3 32.288 42.302 31.899 1 39.32 ? O SER 16 B 1 ATOM 2903 C CB SER 16 . . F 3 31.343 45.027 33.74 1 41.54 ? CB SER 16 B 1 ATOM 2904 O OG SER 16 . . F 3 29.903 45.029 33.661 1 27.56 ? OG SER 16 B 1 ATOM 2905 N N HIS 17 . . F 3 30.493 43.437 31.192 1 34.03 ? N HIS 17 B 1 ATOM 2906 C CA HIS 17 . . F 3 29.834 42.292 30.577 1 34.83 ? CA HIS 17 B 1 ATOM 2907 C C HIS 17 . . F 3 30.555 41.664 29.381 1 35.6 ? C HIS 17 B 1 ATOM 2908 O O HIS 17 . . F 3 30.018 40.742 28.757 1 36.69 ? O HIS 17 B 1 ATOM 2909 C CB HIS 17 . . F 3 28.434 42.704 30.129 1 37.55 ? CB HIS 17 B 1 ATOM 2910 C CG HIS 17 . . F 3 27.521 43.07 31.257 1 47.45 ? CG HIS 17 B 1 ATOM 2911 N ND1 HIS 17 . . F 3 27.926 43.843 32.328 1 41.72 ? ND1 HIS 17 B 1 ATOM 2912 C CD2 HIS 17 . . F 3 26.22 42.758 31.484 1 47.41 ? CD2 HIS 17 B 1 ATOM 2913 C CE1 HIS 17 . . F 3 26.913 43.988 33.165 1 44.66 ? CE1 HIS 17 B 1 ATOM 2914 N NE2 HIS 17 . . F 3 25.867 43.34 32.677 1 36.89 ? NE2 HIS 17 B 1 ATOM 2915 N N CYS 18 . . F 3 31.743 42.135 29.029 1 35.27 ? N CYS 18 B 1 ATOM 2916 C CA CYS 18 . . F 3 32.412 41.573 27.848 1 41.77 ? CA CYS 18 B 1 ATOM 2917 C C CYS 18 . . F 3 33.527 40.563 28.133 1 36.56 ? C CYS 18 B 1 ATOM 2918 O O CYS 18 . . F 3 34.124 40.568 29.207 1 37.26 ? O CYS 18 B 1 ATOM 2919 C CB CYS 18 . . F 3 33.034 42.693 26.979 1 49.42 ? CB CYS 18 B 1 ATOM 2920 S SG CYS 18 . . F 3 31.923 43.822 26.055 1 41.66 ? SG CYS 18 B 1 ATOM 2921 N N HIS 19 . . F 3 33.803 39.694 27.162 1 25.23 ? N HIS 19 B 1 ATOM 2922 C CA HIS 19 . . F 3 34.932 38.799 27.287 1 22.22 ? CA HIS 19 B 1 ATOM 2923 C C HIS 19 . . F 3 36.066 39.503 26.587 1 21.14 ? C HIS 19 B 1 ATOM 2924 O O HIS 19 . . F 3 35.923 39.97 25.462 1 34.45 ? O HIS 19 B 1 ATOM 2925 C CB HIS 19 . . F 3 34.524 37.484 26.671 1 16.66 ? CB HIS 19 B 1 ATOM 2926 C CG HIS 19 . . F 3 33.458 36.834 27.491 1 31.62 ? CG HIS 19 B 1 ATOM 2927 N ND1 HIS 19 . . F 3 32.145 37.253 27.463 1 34.38 ? ND1 HIS 19 B 1 ATOM 2928 C CD2 HIS 19 . . F 3 33.52 35.863 28.43 1 27.12 ? CD2 HIS 19 B 1 ATOM 2929 C CE1 HIS 19 . . F 3 31.444 36.573 28.356 1 27.9 ? CE1 HIS 19 B 1 ATOM 2930 N NE2 HIS 19 . . F 3 32.255 35.726 28.954 1 23.94 ? NE2 HIS 19 B 1 ATOM 2931 N N ILE 20 . . F 3 37.188 39.622 27.257 1 13.35 ? N ILE 20 B 1 ATOM 2932 C CA ILE 20 . . F 3 38.245 40.424 26.695 1 10.09 ? CA ILE 20 B 1 ATOM 2933 C C ILE 20 . . F 3 39.35 39.611 26.046 1 15.22 ? C ILE 20 B 1 ATOM 2934 O O ILE 20 . . F 3 39.764 38.631 26.663 1 20.27 ? O ILE 20 B 1 ATOM 2935 C CB ILE 20 . . F 3 38.849 41.299 27.802 1 14.23 ? CB ILE 20 B 1 ATOM 2936 C CG1 ILE 20 . . F 3 37.699 41.896 28.659 1 16.48 ? CG1 ILE 20 B 1 ATOM 2937 C CG2 ILE 20 . . F 3 39.787 42.345 27.166 1 12.88 ? CG2 ILE 20 B 1 ATOM 2938 C CD1 ILE 20 . . F 3 36.555 42.638 27.965 1 16.05 ? CD1 ILE 20 B 1 ATOM 2939 N N HIS 21 . . F 3 39.869 40.024 24.862 1 14.39 ? N HIS 21 B 1 ATOM 2940 C CA HIS 21 . . F 3 40.975 39.276 24.215 1 9.36 ? CA HIS 21 B 1 ATOM 2941 C C HIS 21 . . F 3 42.106 40.157 23.7 1 10.34 ? C HIS 21 B 1 ATOM 2942 O O HIS 21 . . F 3 41.943 41.314 23.339 1 15.95 ? O HIS 21 B 1 ATOM 2943 C CB HIS 21 . . F 3 40.477 38.436 23.008 1 22.76 ? CB HIS 21 B 1 ATOM 2944 C CG HIS 21 . . F 3 39.189 37.702 23.244 1 26.39 ? CG HIS 21 B 1 ATOM 2945 N ND1 HIS 21 . . F 3 37.955 38.266 22.981 1 33.2 ? ND1 HIS 21 B 1 ATOM 2946 C CD2 HIS 21 . . F 3 38.94 36.453 23.705 1 34.96 ? CD2 HIS 21 B 1 ATOM 2947 C CE1 HIS 21 . . F 3 37.003 37.395 23.264 1 32.45 ? CE1 HIS 21 B 1 ATOM 2948 N NE2 HIS 21 . . F 3 37.573 36.287 23.706 1 35.08 ? NE2 HIS 21 B 1 ATOM 2949 N N LYS 22 . . F 3 43.274 39.567 23.662 1 6 ? N LYS 22 B 1 ATOM 2950 C CA LYS 22 . . F 3 44.432 40.253 23.21 1 14.86 ? CA LYS 22 B 1 ATOM 2951 C C LYS 22 . . F 3 44.866 39.66 21.838 1 22.98 ? C LYS 22 B 1 ATOM 2952 O O LYS 22 . . F 3 45.241 38.49 21.754 1 38.29 ? O LYS 22 B 1 ATOM 2953 C CB LYS 22 . . F 3 45.559 40.098 24.248 1 21.82 ? CB LYS 22 B 1 ATOM 2954 C CG LYS 22 . . F 3 45.213 40.498 25.686 1 34.06 ? CG LYS 22 B 1 ATOM 2955 C CD LYS 22 . . F 3 46.432 40.936 26.557 1 36.98 ? CD LYS 22 B 1 ATOM 2956 C CE LYS 22 . . F 3 47.552 39.891 26.815 1 43.07 ? CE LYS 22 B 1 ATOM 2957 N NZ LYS 22 . . F 3 48.615 39.675 25.751 1 44.52 ? NZ LYS 22 B 1 ATOM 2958 N N TYR 23 . . F 3 44.788 40.435 20.76 1 18 ? N TYR 23 B 1 ATOM 2959 C CA TYR 23 . . F 3 45.19 39.969 19.449 1 14.94 ? CA TYR 23 B 1 ATOM 2960 C C TYR 23 . . F 3 46.593 40.414 19.156 1 14.27 ? C TYR 23 B 1 ATOM 2961 O O TYR 23 . . F 3 46.896 41.585 19.308 1 19.55 ? O TYR 23 B 1 ATOM 2962 C CB TYR 23 . . F 3 44.263 40.534 18.4 1 21.04 ? CB TYR 23 B 1 ATOM 2963 C CG TYR 23 . . F 3 42.893 39.944 18.419 1 16.74 ? CG TYR 23 B 1 ATOM 2964 C CD1 TYR 23 . . F 3 42.608 38.779 17.694 1 21.43 ? CD1 TYR 23 B 1 ATOM 2965 C CD2 TYR 23 . . F 3 41.878 40.534 19.128 1 18.4 ? CD2 TYR 23 B 1 ATOM 2966 C CE1 TYR 23 . . F 3 41.326 38.222 17.683 1 14.61 ? CE1 TYR 23 B 1 ATOM 2967 C CE2 TYR 23 . . F 3 40.593 39.977 19.118 1 18.09 ? CE2 TYR 23 B 1 ATOM 2968 C CZ TYR 23 . . F 3 40.344 38.828 18.39 1 6 ? CZ TYR 23 B 1 ATOM 2969 O OH TYR 23 . . F 3 39.087 38.327 18.342 1 14.48 ? OH TYR 23 B 1 ATOM 2970 N N PRO 24 . . F 3 47.478 39.502 18.755 1 6.77 ? N PRO 24 B 1 ATOM 2971 C CA PRO 24 . . F 3 48.831 39.891 18.326 1 8.53 ? CA PRO 24 B 1 ATOM 2972 C C PRO 24 . . F 3 48.743 40.735 17.073 1 11.19 ? C PRO 24 B 1 ATOM 2973 O O PRO 24 . . F 3 47.733 40.685 16.377 1 9.24 ? O PRO 24 B 1 ATOM 2974 C CB PRO 24 . . F 3 49.538 38.553 18.13 1 6 ? CB PRO 24 B 1 ATOM 2975 C CG PRO 24 . . F 3 48.407 37.704 17.602 1 9.82 ? CG PRO 24 B 1 ATOM 2976 C CD PRO 24 . . F 3 47.328 38.035 18.651 1 8.28 ? CD PRO 24 B 1 ATOM 2977 N N SER 25 . . F 3 49.771 41.501 16.77 1 13.72 ? N SER 25 B 1 ATOM 2978 C CA SER 25 . . F 3 49.722 42.307 15.561 1 21.63 ? CA SER 25 B 1 ATOM 2979 C C SER 25 . . F 3 49.718 41.439 14.294 1 17.59 ? C SER 25 B 1 ATOM 2980 O O SER 25 . . F 3 50.435 40.447 14.196 1 23.55 ? O SER 25 B 1 ATOM 2981 C CB SER 25 . . F 3 50.914 43.246 15.524 1 19.72 ? CB SER 25 B 1 ATOM 2982 O OG SER 25 . . F 3 52.113 42.521 15.645 1 31.54 ? OG SER 25 B 1 ATOM 2983 N N LYS 26 . . F 3 48.887 41.871 13.352 1 19.23 ? N LYS 26 B 1 ATOM 2984 C CA LYS 26 . . F 3 48.616 41.3 12.024 1 20.75 ? CA LYS 26 B 1 ATOM 2985 C C LYS 26 . . F 3 47.551 40.231 12.078 1 16.14 ? C LYS 26 B 1 ATOM 2986 O O LYS 26 . . F 3 47.21 39.642 11.055 1 18.18 ? O LYS 26 B 1 ATOM 2987 C CB LYS 26 . . F 3 49.895 40.709 11.407 1 25.5 ? CB LYS 26 B 1 ATOM 2988 C CG LYS 26 . . F 3 49.71 39.829 10.156 1 40.29 ? CG LYS 26 B 1 ATOM 2989 C CD LYS 26 . . F 3 49.004 40.462 8.917 1 34.06 ? CD LYS 26 B 1 ATOM 2990 C CE LYS 26 . . F 3 49.688 41.738 8.396 1 33.9 ? CE LYS 26 B 1 ATOM 2991 N NZ LYS 26 . . F 3 51.18 41.653 8.255 1 31.77 ? NZ LYS 26 B 1 ATOM 2992 N N SER 27 . . F 3 46.969 39.987 13.248 1 17.89 ? N SER 27 B 1 ATOM 2993 C CA SER 27 . . F 3 45.95 38.946 13.231 1 16.83 ? CA SER 27 B 1 ATOM 2994 C C SER 27 . . F 3 44.657 39.424 12.561 1 19.61 ? C SER 27 B 1 ATOM 2995 O O SER 27 . . F 3 44.398 40.603 12.302 1 9.87 ? O SER 27 B 1 ATOM 2996 C CB SER 27 . . F 3 45.651 38.421 14.676 1 15.62 ? CB SER 27 B 1 ATOM 2997 O OG SER 27 . . F 3 45.285 39.36 15.681 1 13.75 ? OG SER 27 B 1 ATOM 2998 N N THR 28 . . F 3 43.825 38.462 12.26 1 21.25 ? N THR 28 B 1 ATOM 2999 C CA THR 28 . . F 3 42.62 38.758 11.555 1 20.93 ? CA THR 28 B 1 ATOM 3000 C C THR 28 . . F 3 41.431 38.665 12.505 1 25.98 ? C THR 28 B 1 ATOM 3001 O O THR 28 . . F 3 40.951 37.562 12.795 1 31.52 ? O THR 28 B 1 ATOM 3002 C CB THR 28 . . F 3 42.567 37.767 10.385 1 15.71 ? CB THR 28 B 1 ATOM 3003 O OG1 THR 28 . . F 3 43.717 37.982 9.54 1 13.94 ? OG1 THR 28 B 1 ATOM 3004 C CG2 THR 28 . . F 3 41.322 37.932 9.61 1 9.93 ? CG2 THR 28 B 1 ATOM 3005 N N LEU 29 . . F 3 40.975 39.817 13.011 1 18.06 ? N LEU 29 B 1 ATOM 3006 C CA LEU 29 . . F 3 39.83 39.864 13.918 1 9.45 ? CA LEU 29 B 1 ATOM 3007 C C LEU 29 . . F 3 38.568 39.478 13.247 1 6 ? C LEU 29 B 1 ATOM 3008 O O LEU 29 . . F 3 37.78 38.767 13.826 1 7.91 ? O LEU 29 B 1 ATOM 3009 C CB LEU 29 . . F 3 39.578 41.25 14.484 1 10.97 ? CB LEU 29 B 1 ATOM 3010 C CG LEU 29 . . F 3 40.511 42.023 15.422 1 22.39 ? CG LEU 29 B 1 ATOM 3011 C CD1 LEU 29 . . F 3 39.795 42.264 16.788 1 13.4 ? CD1 LEU 29 B 1 ATOM 3012 C CD2 LEU 29 . . F 3 41.848 41.277 15.479 1 6 ? CD2 LEU 29 B 1 ATOM 3013 N N ILE 30 . . F 3 38.361 39.981 12.031 1 8.21 ? N ILE 30 B 1 ATOM 3014 C CA ILE 30 . . F 3 37.118 39.76 11.28 1 6.64 ? CA ILE 30 B 1 ATOM 3015 C C ILE 30 . . F 3 37.375 39.366 9.802 1 14.5 ? C ILE 30 B 1 ATOM 3016 O O ILE 30 . . F 3 38.346 39.835 9.198 1 8.89 ? O ILE 30 B 1 ATOM 3017 C CB ILE 30 . . F 3 36.272 41.042 11.312 1 12.51 ? CB ILE 30 B 1 ATOM 3018 C CG1 ILE 30 . . F 3 35.933 41.408 12.752 1 12.57 ? CG1 ILE 30 B 1 ATOM 3019 C CG2 ILE 30 . . F 3 35.016 40.842 10.538 1 10.78 ? CG2 ILE 30 B 1 ATOM 3020 C CD1 ILE 30 . . F 3 34.92 42.511 12.843 1 6 ? CD1 ILE 30 B 1 ATOM 3021 N N HIS 31 . . F 3 36.509 38.514 9.235 1 7.83 ? N HIS 31 B 1 ATOM 3022 C CA HIS 31 . . F 3 36.632 38.072 7.842 1 14.58 ? CA HIS 31 B 1 ATOM 3023 C C HIS 31 . . F 3 35.425 38.523 7.03 1 17.66 ? C HIS 31 B 1 ATOM 3024 O O HIS 31 . . F 3 34.288 38.497 7.512 1 24.15 ? O HIS 31 B 1 ATOM 3025 C CB HIS 31 . . F 3 36.697 36.523 7.7 1 31.78 ? CB HIS 31 B 1 ATOM 3026 C CG HIS 31 . . F 3 38.009 35.895 8.074 1 37.88 ? CG HIS 31 B 1 ATOM 3027 N ND1 HIS 31 . . F 3 38.341 35.561 9.372 1 39.86 ? ND1 HIS 31 B 1 ATOM 3028 C CD2 HIS 31 . . F 3 39.07 35.531 7.31 1 46.34 ? CD2 HIS 31 B 1 ATOM 3029 C CE1 HIS 31 . . F 3 39.549 35.021 9.39 1 41.14 ? CE1 HIS 31 B 1 ATOM 3030 N NE2 HIS 31 . . F 3 40.015 34.991 8.154 1 37.98 ? NE2 HIS 31 B 1 ATOM 3031 N N GLN 32 . . F 3 35.636 38.909 5.781 1 23.12 ? N GLN 32 B 1 ATOM 3032 C CA GLN 32 . . F 3 34.471 39.302 5.006 1 27.47 ? CA GLN 32 B 1 ATOM 3033 C C GLN 32 . . F 3 33.542 38.136 4.834 1 27.1 ? C GLN 32 B 1 ATOM 3034 O O GLN 32 . . F 3 34.002 37.025 4.604 1 38.08 ? O GLN 32 B 1 ATOM 3035 C CB GLN 32 . . F 3 34.827 39.783 3.605 1 32.49 ? CB GLN 32 B 1 ATOM 3036 C CG GLN 32 . . F 3 35.245 41.228 3.504 1 39.62 ? CG GLN 32 B 1 ATOM 3037 C CD GLN 32 . . F 3 34.943 41.821 2.134 1 38.88 ? CD GLN 32 B 1 ATOM 3038 O OE1 GLN 32 . . F 3 33.786 41.847 1.705 1 35.87 ? OE1 GLN 32 B 1 ATOM 3039 N NE2 GLN 32 . . F 3 35.977 42.309 1.445 1 43.99 ? NE2 GLN 32 B 1 ATOM 3040 N N GLY 33 . . F 3 32.251 38.383 4.985 1 19.84 ? N GLY 33 B 1 ATOM 3041 C CA GLY 33 . . F 3 31.256 37.359 4.727 1 14.69 ? CA GLY 33 B 1 ATOM 3042 C C GLY 33 . . F 3 30.89 36.465 5.891 1 18.41 ? C GLY 33 B 1 ATOM 3043 O O GLY 33 . . F 3 29.826 35.823 5.82 1 21.7 ? O GLY 33 B 1 ATOM 3044 N N GLU 34 . . F 3 31.728 36.395 6.927 1 11.4 ? N GLU 34 B 1 ATOM 3045 C CA GLU 34 . . F 3 31.463 35.538 8.085 1 11.02 ? CA GLU 34 B 1 ATOM 3046 C C GLU 34 . . F 3 30.179 36.038 8.678 1 11.2 ? C GLU 34 B 1 ATOM 3047 O O GLU 34 . . F 3 29.91 37.206 8.539 1 24.91 ? O GLU 34 B 1 ATOM 3048 C CB GLU 34 . . F 3 32.698 35.651 9.006 1 20.14 ? CB GLU 34 B 1 ATOM 3049 C CG GLU 34 . . F 3 32.679 35.007 10.403 1 37.34 ? CG GLU 34 B 1 ATOM 3050 C CD GLU 34 . . F 3 32.15 35.977 11.461 1 41.39 ? CD GLU 34 B 1 ATOM 3051 O OE1 GLU 34 . . F 3 30.928 35.972 11.661 1 36.54 ? OE1 GLU 34 B 1 ATOM 3052 O OE2 GLU 34 . . F 3 32.944 36.754 12.073 1 37.97 ? OE2 GLU 34 B 1 ATOM 3053 N N LYS 35 . . F 3 29.359 35.184 9.294 1 29.11 ? N LYS 35 B 1 ATOM 3054 C CA LYS 35 . . F 3 28.042 35.638 9.8 1 34.78 ? CA LYS 35 B 1 ATOM 3055 C C LYS 35 . . F 3 28.166 36.4 11.121 1 35.6 ? C LYS 35 B 1 ATOM 3056 O O LYS 35 . . F 3 28.685 35.915 12.129 1 29.45 ? O LYS 35 B 1 ATOM 3057 C CB LYS 35 . . F 3 27.069 34.423 9.962 1 33.41 ? CB LYS 35 B 1 ATOM 3058 C CG LYS 35 . . F 3 27.248 33.48 11.157 1 26.13 ? CG LYS 35 B 1 ATOM 3059 C CD LYS 35 . . F 3 28.69 32.949 11.277 1 41.93 ? CD LYS 35 B 1 ATOM 3060 C CE LYS 35 . . F 3 29.021 31.6 10.585 1 46.62 ? CE LYS 35 B 1 ATOM 3061 N NZ LYS 35 . . F 3 28.726 30.406 11.477 1 44.71 ? NZ LYS 35 B 1 ATOM 3062 N N ALA 36 . . F 3 27.643 37.619 11.074 1 37.64 ? N ALA 36 B 1 ATOM 3063 C CA ALA 36 . . F 3 27.747 38.576 12.148 1 33.6 ? CA ALA 36 B 1 ATOM 3064 C C ALA 36 . . F 3 26.949 38.271 13.383 1 29.25 ? C ALA 36 B 1 ATOM 3065 O O ALA 36 . . F 3 25.741 38.42 13.363 1 26.96 ? O ALA 36 B 1 ATOM 3066 C CB ALA 36 . . F 3 27.347 39.9 11.624 1 27.74 ? CB ALA 36 B 1 ATOM 3067 N N GLU 37 . . F 3 27.636 37.904 14.467 1 37.26 ? N GLU 37 B 1 ATOM 3068 C CA GLU 37 . . F 3 26.992 37.622 15.753 1 37.4 ? CA GLU 37 B 1 ATOM 3069 C C GLU 37 . . F 3 27.598 38.398 16.951 1 35.41 ? C GLU 37 B 1 ATOM 3070 O O GLU 37 . . F 3 26.9 38.592 17.954 1 34.05 ? O GLU 37 B 1 ATOM 3071 C CB GLU 37 . . F 3 27.069 36.124 16.067 1 34.07 ? CB GLU 37 B 1 ATOM 3072 C CG GLU 37 . . F 3 25.95 35.68 16.987 1 44.03 ? CG GLU 37 B 1 ATOM 3073 C CD GLU 37 . . F 3 24.6 35.877 16.308 1 50.13 ? CD GLU 37 B 1 ATOM 3074 O OE1 GLU 37 . . F 3 24.542 35.59 15.087 1 53.63 ? OE1 GLU 37 B 1 ATOM 3075 O OE2 GLU 37 . . F 3 23.613 36.313 16.957 1 45.09 ? OE2 GLU 37 B 1 ATOM 3076 N N THR 38 . . F 3 28.856 38.842 16.861 1 27.87 ? N THR 38 B 1 ATOM 3077 C CA THR 38 . . F 3 29.537 39.546 17.968 1 26.76 ? CA THR 38 B 1 ATOM 3078 C C THR 38 . . F 3 29.883 41.022 17.769 1 25.94 ? C THR 38 B 1 ATOM 3079 O O THR 38 . . F 3 30.399 41.38 16.714 1 25.29 ? O THR 38 B 1 ATOM 3080 C CB THR 38 . . F 3 30.837 38.899 18.285 1 29.73 ? CB THR 38 B 1 ATOM 3081 O OG1 THR 38 . . F 3 31.516 38.66 17.043 1 36.73 ? OG1 THR 38 B 1 ATOM 3082 C CG2 THR 38 . . F 3 30.638 37.596 19.036 1 46.43 ? CG2 THR 38 B 1 ATOM 3083 N N LEU 39 . . F 3 29.636 41.875 18.766 1 20.3 ? N LEU 39 B 1 ATOM 3084 C CA LEU 39 . . F 3 30.067 43.285 18.663 1 19.19 ? CA LEU 39 B 1 ATOM 3085 C C LEU 39 . . F 3 31.437 43.296 19.303 1 19.01 ? C LEU 39 B 1 ATOM 3086 O O LEU 39 . . F 3 31.714 42.361 20.046 1 30.91 ? O LEU 39 B 1 ATOM 3087 C CB LEU 39 . . F 3 29.139 44.271 19.445 1 18.04 ? CB LEU 39 B 1 ATOM 3088 C CG LEU 39 . . F 3 29.412 45.805 19.28 1 29.51 ? CG LEU 39 B 1 ATOM 3089 C CD1 LEU 39 . . F 3 29.04 46.325 17.857 1 18.65 ? CD1 LEU 39 B 1 ATOM 3090 C CD2 LEU 39 . . F 3 28.502 46.573 20.236 1 24.87 ? CD2 LEU 39 B 1 ATOM 3091 N N TYR 40 . . F 3 32.296 44.277 19.021 1 13.99 ? N TYR 40 B 1 ATOM 3092 C CA TYR 40 . . F 3 33.615 44.346 19.666 1 12.21 ? CA TYR 40 B 1 ATOM 3093 C C TYR 40 . . F 3 33.865 45.747 20.132 1 18.07 ? C TYR 40 B 1 ATOM 3094 O O TYR 40 . . F 3 33.082 46.648 19.864 1 23.15 ? O TYR 40 B 1 ATOM 3095 C CB TYR 40 . . F 3 34.808 44.036 18.761 1 12.84 ? CB TYR 40 B 1 ATOM 3096 C CG TYR 40 . . F 3 34.866 42.655 18.16 1 25.14 ? CG TYR 40 B 1 ATOM 3097 C CD1 TYR 40 . . F 3 33.798 42.141 17.429 1 23.5 ? CD1 TYR 40 B 1 ATOM 3098 C CD2 TYR 40 . . F 3 36.007 41.873 18.281 1 21.33 ? CD2 TYR 40 B 1 ATOM 3099 C CE1 TYR 40 . . F 3 33.876 40.888 16.835 1 27.68 ? CE1 TYR 40 B 1 ATOM 3100 C CE2 TYR 40 . . F 3 36.095 40.638 17.696 1 17.24 ? CE2 TYR 40 B 1 ATOM 3101 C CZ TYR 40 . . F 3 35.035 40.148 16.974 1 25.99 ? CZ TYR 40 B 1 ATOM 3102 O OH TYR 40 . . F 3 35.131 38.92 16.36 1 37.56 ? OH TYR 40 B 1 ATOM 3103 N N TYR 41 . . F 3 34.989 45.912 20.81 1 17.64 ? N TYR 41 B 1 ATOM 3104 C CA TYR 41 . . F 3 35.39 47.188 21.323 1 18.09 ? CA TYR 41 B 1 ATOM 3105 C C TYR 41 . . F 3 36.905 47.137 21.464 1 19.55 ? C TYR 41 B 1 ATOM 3106 O O TYR 41 . . F 3 37.493 46.182 21.98 1 20.17 ? O TYR 41 B 1 ATOM 3107 C CB TYR 41 . . F 3 34.744 47.478 22.709 1 16.69 ? CB TYR 41 B 1 ATOM 3108 C CG TYR 41 . . F 3 34.989 48.923 23.223 1 21.47 ? CG TYR 41 B 1 ATOM 3109 C CD1 TYR 41 . . F 3 36.216 49.298 23.795 1 24.01 ? CD1 TYR 41 B 1 ATOM 3110 C CD2 TYR 41 . . F 3 34.019 49.924 23.067 1 24.72 ? CD2 TYR 41 B 1 ATOM 3111 C CE1 TYR 41 . . F 3 36.472 50.63 24.19 1 28.2 ? CE1 TYR 41 B 1 ATOM 3112 C CE2 TYR 41 . . F 3 34.257 51.251 23.454 1 18.88 ? CE2 TYR 41 B 1 ATOM 3113 C CZ TYR 41 . . F 3 35.489 51.603 24.008 1 26.14 ? CZ TYR 41 B 1 ATOM 3114 O OH TYR 41 . . F 3 35.754 52.921 24.322 1 18.15 ? OH TYR 41 B 1 ATOM 3115 N N ILE 42 . . F 3 37.535 48.178 20.951 1 24.33 ? N ILE 42 B 1 ATOM 3116 C CA ILE 42 . . F 3 38.95 48.292 21.024 1 15.99 ? CA ILE 42 B 1 ATOM 3117 C C ILE 42 . . F 3 39.316 48.925 22.347 1 24.16 ? C ILE 42 B 1 ATOM 3118 O O ILE 42 . . F 3 39.129 50.143 22.565 1 13.38 ? O ILE 42 B 1 ATOM 3119 C CB ILE 42 . . F 3 39.462 49.144 19.929 1 6 ? CB ILE 42 B 1 ATOM 3120 C CG1 ILE 42 . . F 3 39.118 48.519 18.601 1 8.63 ? CG1 ILE 42 B 1 ATOM 3121 C CG2 ILE 42 . . F 3 40.947 49.253 20.044 1 9.34 ? CG2 ILE 42 B 1 ATOM 3122 C CD1 ILE 42 . . F 3 39.994 49.009 17.549 1 6 ? CD1 ILE 42 B 1 ATOM 3123 N N VAL 43 . . F 3 39.803 48.083 23.245 1 23.12 ? N VAL 43 B 1 ATOM 3124 C CA VAL 43 . . F 3 40.201 48.557 24.536 1 24.99 ? CA VAL 43 B 1 ATOM 3125 C C VAL 43 . . F 3 41.634 49.036 24.471 1 26.85 ? C VAL 43 B 1 ATOM 3126 O O VAL 43 . . F 3 42.006 49.966 25.172 1 28.87 ? O VAL 43 B 1 ATOM 3127 C CB VAL 43 . . F 3 40.041 47.448 25.551 1 27.06 ? CB VAL 43 B 1 ATOM 3128 C CG1 VAL 43 . . F 3 40.319 47.98 26.911 1 38.37 ? CG1 VAL 43 B 1 ATOM 3129 C CG2 VAL 43 . . F 3 38.607 46.937 25.538 1 32.14 ? CG2 VAL 43 B 1 ATOM 3130 N N LYS 44 . . F 3 42.458 48.413 23.64 1 22.08 ? N LYS 44 B 1 ATOM 3131 C CA LYS 44 . . F 3 43.837 48.902 23.472 1 21.38 ? CA LYS 44 B 1 ATOM 3132 C C LYS 44 . . F 3 44.265 48.727 22.008 1 27.33 ? C LYS 44 B 1 ATOM 3133 O O LYS 44 . . F 3 43.808 47.789 21.329 1 23.27 ? O LYS 44 B 1 ATOM 3134 C CB LYS 44 . . F 3 44.825 48.125 24.338 1 25.14 ? CB LYS 44 B 1 ATOM 3135 C CG LYS 44 . . F 3 46.302 48.428 23.98 1 26.68 ? CG LYS 44 B 1 ATOM 3136 C CD LYS 44 . . F 3 47.344 47.413 24.54 1 38.05 ? CD LYS 44 B 1 ATOM 3137 C CE LYS 44 . . F 3 48.782 47.559 23.908 1 28.9 ? CE LYS 44 B 1 ATOM 3138 N NZ LYS 44 . . F 3 48.791 47.436 22.399 1 32.56 ? NZ LYS 44 B 1 ATOM 3139 N N GLY 45 . . F 3 45.093 49.643 21.511 1 27.69 ? N GLY 45 B 1 ATOM 3140 C CA GLY 45 . . F 3 45.607 49.486 20.163 1 28.58 ? CA GLY 45 B 1 ATOM 3141 C C GLY 45 . . F 3 44.734 49.986 19.007 1 31.4 ? C GLY 45 B 1 ATOM 3142 O O GLY 45 . . F 3 43.73 50.707 19.2 1 26.3 ? O GLY 45 B 1 ATOM 3143 N N SER 46 . . F 3 45.123 49.522 17.808 1 25.84 ? N SER 46 B 1 ATOM 3144 C CA SER 46 . . F 3 44.548 49.916 16.525 1 23.41 ? CA SER 46 B 1 ATOM 3145 C C SER 46 . . F 3 44.401 48.786 15.488 1 23.3 ? C SER 46 B 1 ATOM 3146 O O SER 46 . . F 3 45.203 47.852 15.37 1 15.38 ? O SER 46 B 1 ATOM 3147 C CB SER 46 . . F 3 45.411 50.998 15.954 1 25.29 ? CB SER 46 B 1 ATOM 3148 O OG SER 46 . . F 3 46.747 50.559 16.103 1 30.58 ? OG SER 46 B 1 ATOM 3149 N N VAL 47 . . F 3 43.436 48.972 14.617 1 23.91 ? N VAL 47 B 1 ATOM 3150 C CA VAL 47 . . F 3 43.111 47.928 13.707 1 18.4 ? CA VAL 47 B 1 ATOM 3151 C C VAL 47 . . F 3 42.934 48.53 12.282 1 21.5 ? C VAL 47 B 1 ATOM 3152 O O VAL 47 . . F 3 42.908 49.768 12.099 1 12.27 ? O VAL 47 B 1 ATOM 3153 C CB VAL 47 . . F 3 41.877 47.332 14.356 1 12.57 ? CB VAL 47 B 1 ATOM 3154 C CG1 VAL 47 . . F 3 40.662 48.133 13.908 1 6 ? CG1 VAL 47 B 1 ATOM 3155 C CG2 VAL 47 . . F 3 41.812 45.873 14.09 1 11.73 ? CG2 VAL 47 B 1 ATOM 3156 N N ALA 48 . . F 3 42.815 47.689 11.254 1 19.58 ? N ALA 48 B 1 ATOM 3157 C CA ALA 48 . . F 3 42.62 48.224 9.889 1 18.16 ? CA ALA 48 B 1 ATOM 3158 C C ALA 48 . . F 3 41.416 47.591 9.235 1 12.82 ? C ALA 48 B 1 ATOM 3159 O O ALA 48 . . F 3 41.222 46.393 9.357 1 18.01 ? O ALA 48 B 1 ATOM 3160 C CB ALA 48 . . F 3 43.837 47.953 9.035 1 18.92 ? CB ALA 48 B 1 ATOM 3161 N N VAL 49 . . F 3 40.584 48.406 8.594 1 12.15 ? N VAL 49 B 1 ATOM 3162 C CA VAL 49 . . F 3 39.412 47.93 7.854 1 13.55 ? CA VAL 49 B 1 ATOM 3163 C C VAL 49 . . F 3 39.791 48.031 6.377 1 11.33 ? C VAL 49 B 1 ATOM 3164 O O VAL 49 . . F 3 40.3 49.07 5.937 1 13.71 ? O VAL 49 B 1 ATOM 3165 C CB VAL 49 . . F 3 38.162 48.806 8.098 1 6 ? CB VAL 49 B 1 ATOM 3166 C CG1 VAL 49 . . F 3 36.94 48.068 7.601 1 11.71 ? CG1 VAL 49 B 1 ATOM 3167 C CG2 VAL 49 . . F 3 37.996 49.093 9.569 1 6 ? CG2 VAL 49 B 1 ATOM 3168 N N LEU 50 . . F 3 39.586 46.948 5.636 1 10.77 ? N LEU 50 B 1 ATOM 3169 C CA LEU 50 . . F 3 39.945 46.858 4.214 1 6.94 ? CA LEU 50 B 1 ATOM 3170 C C LEU 50 . . F 3 39.058 45.828 3.537 1 11.14 ? C LEU 50 B 1 ATOM 3171 O O LEU 50 . . F 3 38.56 44.909 4.166 1 9.61 ? O LEU 50 B 1 ATOM 3172 C CB LEU 50 . . F 3 41.453 46.48 4.074 1 6.19 ? CB LEU 50 B 1 ATOM 3173 C CG LEU 50 . . F 3 42.077 45.452 5.035 1 6.38 ? CG LEU 50 B 1 ATOM 3174 C CD1 LEU 50 . . F 3 41.565 44.092 4.679 1 12.15 ? CD1 LEU 50 B 1 ATOM 3175 C CD2 LEU 50 . . F 3 43.557 45.502 4.971 1 6 ? CD2 LEU 50 B 1 ATOM 3176 N N ILE 51 . . F 3 38.791 46.027 2.256 1 11.74 ? N ILE 51 B 1 ATOM 3177 C CA ILE 51 . . F 3 37.966 45.095 1.516 1 7.46 ? CA ILE 51 B 1 ATOM 3178 C C ILE 51 . . F 3 38.721 44.506 0.358 1 12.57 ? C ILE 51 B 1 ATOM 3179 O O ILE 51 . . F 3 39.834 44.945 0.05 1 11.22 ? O ILE 51 B 1 ATOM 3180 C CB ILE 51 . . F 3 36.791 45.783 1.017 1 13.08 ? CB ILE 51 B 1 ATOM 3181 C CG1 ILE 51 . . F 3 37.187 46.733 -0.105 1 18.13 ? CG1 ILE 51 B 1 ATOM 3182 C CG2 ILE 51 . . F 3 36.134 46.418 2.205 1 6.59 ? CG2 ILE 51 B 1 ATOM 3183 C CD1 ILE 51 . . F 3 36.053 47.63 -0.512 1 15.17 ? CD1 ILE 51 B 1 ATOM 3184 N N LYS 52 . . F 3 38.078 43.546 -0.31 1 19.11 ? N LYS 52 B 1 ATOM 3185 C CA LYS 52 . . F 3 38.785 42.744 -1.317 1 19.34 ? CA LYS 52 B 1 ATOM 3186 C C LYS 52 . . F 3 37.98 42.22 -2.478 1 21.18 ? C LYS 52 B 1 ATOM 3187 O O LYS 52 . . F 3 36.924 41.604 -2.316 1 21.23 ? O LYS 52 B 1 ATOM 3188 C CB LYS 52 . . F 3 39.454 41.535 -0.634 1 19.36 ? CB LYS 52 B 1 ATOM 3189 C CG LYS 52 . . F 3 40.643 41.901 0.251 1 25.77 ? CG LYS 52 B 1 ATOM 3190 C CD LYS 52 . . F 3 41.416 40.68 0.788 1 37.87 ? CD LYS 52 B 1 ATOM 3191 C CE LYS 52 . . F 3 42.042 39.749 -0.291 1 40.35 ? CE LYS 52 B 1 ATOM 3192 N NZ LYS 52 . . F 3 41.07 38.875 -1.051 1 39.02 ? NZ LYS 52 B 1 ATOM 3193 N N ASP 53 . . F 3 38.57 42.455 -3.64 1 26.2 ? N ASP 53 B 1 ATOM 3194 C CA ASP 53 . . F 3 38.104 42.053 -4.959 1 30.19 ? CA ASP 53 B 1 ATOM 3195 C C ASP 53 . . F 3 38.496 40.589 -5.179 1 30.81 ? C ASP 53 B 1 ATOM 3196 O O ASP 53 . . F 3 39.64 40.22 -4.873 1 27.23 ? O ASP 53 B 1 ATOM 3197 C CB ASP 53 . . F 3 38.762 42.942 -6.005 1 25.68 ? CB ASP 53 B 1 ATOM 3198 C CG ASP 53 . . F 3 38.228 42.693 -7.384 1 36.79 ? CG ASP 53 B 1 ATOM 3199 O OD1 ASP 53 . . F 3 37.026 42.975 -7.605 1 42.51 ? OD1 ASP 53 B 1 ATOM 3200 O OD2 ASP 53 . . F 3 39.002 42.23 -8.249 1 45.65 ? OD2 ASP 53 B 1 ATOM 3201 N N GLU 54 . . F 3 37.597 39.776 -5.756 1 33.39 ? N GLU 54 B 1 ATOM 3202 C CA GLU 54 . . F 3 37.875 38.341 -5.909 1 27.12 ? CA GLU 54 B 1 ATOM 3203 C C GLU 54 . . F 3 39.2 38.062 -6.52 1 23.49 ? C GLU 54 B 1 ATOM 3204 O O GLU 54 . . F 3 39.76 37.039 -6.234 1 28.23 ? O GLU 54 B 1 ATOM 3205 C CB GLU 54 . . F 3 36.845 37.643 -6.755 1 16.71 ? CB GLU 54 B 1 ATOM 3206 C CG GLU 54 . . F 3 35.473 37.551 -6.065 1 29.08 ? CG GLU 54 B 1 ATOM 3207 C CD GLU 54 . . F 3 34.559 38.772 -6.287 1 32.03 ? CD GLU 54 B 1 ATOM 3208 O OE1 GLU 54 . . F 3 35.049 39.793 -6.812 1 41.53 ? OE1 GLU 54 B 1 ATOM 3209 O OE2 GLU 54 . . F 3 33.345 38.709 -5.948 1 40.23 ? OE2 GLU 54 B 1 ATOM 3210 N N GLU 55 . . F 3 39.717 38.944 -7.357 1 29.88 ? N GLU 55 B 1 ATOM 3211 C CA GLU 55 . . F 3 41.053 38.716 -7.898 1 27.36 ? CA GLU 55 B 1 ATOM 3212 C C GLU 55 . . F 3 42.194 39.327 -6.987 1 33.84 ? C GLU 55 B 1 ATOM 3213 O O GLU 55 . . F 3 43.204 39.895 -7.454 1 34.61 ? O GLU 55 B 1 ATOM 3214 C CB GLU 55 . . F 3 41.048 39.272 -9.365 1 31.87 ? CB GLU 55 B 1 ATOM 3215 C CG GLU 55 . . F 3 40.299 38.286 -10.351 1 34.09 ? CG GLU 55 B 1 ATOM 3216 C CD GLU 55 . . F 3 40.226 38.613 -11.906 1 22.81 ? CD GLU 55 B 1 ATOM 3217 O OE1 GLU 55 . . F 3 39.095 38.553 -12.481 1 11.57 ? OE1 GLU 55 B 1 ATOM 3218 O OE2 GLU 55 . . F 3 41.263 38.889 -12.549 1 20.61 ? OE2 GLU 55 B 1 ATOM 3219 N N GLY 56 . . F 3 41.924 39.262 -5.67 1 34.34 ? N GLY 56 B 1 ATOM 3220 C CA GLY 56 . . F 3 42.846 39.548 -4.563 1 34.74 ? CA GLY 56 B 1 ATOM 3221 C C GLY 56 . . F 3 43.178 41.041 -4.316 1 32.65 ? C GLY 56 B 1 ATOM 3222 O O GLY 56 . . F 3 43.756 41.264 -3.217 1 32.52 ? O GLY 56 B 1 ATOM 3223 N N LYS 57 . . F 3 42.911 42.066 -5.137 1 26.26 ? N LYS 57 B 1 ATOM 3224 C CA LYS 57 . . F 3 43.391 43.403 -4.706 1 25.49 ? CA LYS 57 B 1 ATOM 3225 C C LYS 57 . . F 3 42.632 43.931 -3.493 1 27.11 ? C LYS 57 B 1 ATOM 3226 O O LYS 57 . . F 3 41.417 43.775 -3.419 1 35.63 ? O LYS 57 B 1 ATOM 3227 C CB LYS 57 . . F 3 43.238 44.455 -5.817 1 34.4 ? CB LYS 57 B 1 ATOM 3228 C CG LYS 57 . . F 3 44.01 45.775 -5.492 1 45.06 ? CG LYS 57 B 1 ATOM 3229 C CD LYS 57 . . F 3 43.682 46.962 -6.443 1 49.96 ? CD LYS 57 B 1 ATOM 3230 C CE LYS 57 . . F 3 44.602 48.204 -6.222 1 50.3 ? CE LYS 57 B 1 ATOM 3231 N NZ LYS 57 . . F 3 44.754 48.758 -4.816 1 53.01 ? NZ LYS 57 B 1 ATOM 3232 N N GLU 58 . . F 3 43.325 44.588 -2.573 1 19.02 ? N GLU 58 B 1 ATOM 3233 C CA GLU 58 . . F 3 42.678 45.111 -1.361 1 23.13 ? CA GLU 58 B 1 ATOM 3234 C C GLU 58 . . F 3 42.848 46.653 -1.155 1 21.01 ? C GLU 58 B 1 ATOM 3235 O O GLU 58 . . F 3 43.859 47.242 -1.523 1 27.24 ? O GLU 58 B 1 ATOM 3236 C CB GLU 58 . . F 3 43.229 44.336 -0.119 1 19.43 ? CB GLU 58 B 1 ATOM 3237 C CG GLU 58 . . F 3 44.756 44.184 -0.022 1 25.1 ? CG GLU 58 B 1 ATOM 3238 C CD GLU 58 . . F 3 45.286 43.756 1.376 1 39.64 ? CD GLU 58 B 1 ATOM 3239 O OE1 GLU 58 . . F 3 46.506 43.43 1.495 1 27.81 ? OE1 GLU 58 B 1 ATOM 3240 O OE2 GLU 58 . . F 3 44.501 43.765 2.363 1 37.17 ? OE2 GLU 58 B 1 ATOM 3241 N N MET 59 . . F 3 41.838 47.291 -0.57 1 17.17 ? N MET 59 B 1 ATOM 3242 C CA MET 59 . . F 3 41.868 48.719 -0.284 1 22.52 ? CA MET 59 B 1 ATOM 3243 C C MET 59 . . F 3 41.525 49.025 1.176 1 19.46 ? C MET 59 B 1 ATOM 3244 O O MET 59 . . F 3 40.489 48.568 1.669 1 25.81 ? O MET 59 B 1 ATOM 3245 C CB MET 59 . . F 3 40.865 49.486 -1.148 1 18.54 ? CB MET 59 B 1 ATOM 3246 C CG MET 59 . . F 3 40.577 50.888 -0.552 1 16.58 ? CG MET 59 B 1 ATOM 3247 S SD MET 59 . . F 3 39.765 51.973 -1.66 1 24.4 ? SD MET 59 B 1 ATOM 3248 C CE MET 59 . . F 3 41.098 52.317 -2.718 1 12.75 ? CE MET 59 B 1 ATOM 3249 N N ILE 60 . . F 3 42.371 49.78 1.869 1 7.29 ? N ILE 60 B 1 ATOM 3250 C CA ILE 60 . . F 3 42.077 50.161 3.238 1 6.04 ? CA ILE 60 B 1 ATOM 3251 C C ILE 60 . . F 3 40.94 51.21 3.259 1 10.95 ? C ILE 60 B 1 ATOM 3252 O O ILE 60 . . F 3 40.985 52.216 2.551 1 11.67 ? O ILE 60 B 1 ATOM 3253 C CB ILE 60 . . F 3 43.3 50.794 3.925 1 13.66 ? CB ILE 60 B 1 ATOM 3254 C CG1 ILE 60 . . F 3 44.463 49.826 3.993 1 6 ? CG1 ILE 60 B 1 ATOM 3255 C CG2 ILE 60 . . F 3 42.93 51.157 5.355 1 21.06 ? CG2 ILE 60 B 1 ATOM 3256 C CD1 ILE 60 . . F 3 45.696 50.496 4.602 1 14.81 ? CD1 ILE 60 B 1 ATOM 3257 N N LEU 61 . . F 3 39.905 50.985 4.051 1 17.71 ? N LEU 61 B 1 ATOM 3258 C CA LEU 61 . . F 3 38.808 51.955 4.198 1 20.92 ? CA LEU 61 B 1 ATOM 3259 C C LEU 61 . . F 3 39.023 52.858 5.4 1 19.76 ? C LEU 61 B 1 ATOM 3260 O O LEU 61 . . F 3 38.563 53.996 5.423 1 12.83 ? O LEU 61 B 1 ATOM 3261 C CB LEU 61 . . F 3 37.491 51.278 4.426 1 12.38 ? CB LEU 61 B 1 ATOM 3262 C CG LEU 61 . . F 3 36.887 50.646 3.219 1 16 ? CG LEU 61 B 1 ATOM 3263 C CD1 LEU 61 . . F 3 35.953 49.541 3.63 1 14.17 ? CD1 LEU 61 B 1 ATOM 3264 C CD2 LEU 61 . . F 3 36.229 51.734 2.433 1 16.33 ? CD2 LEU 61 B 1 ATOM 3265 N N SER 62 . . F 3 39.683 52.334 6.423 1 20.82 ? N SER 62 B 1 ATOM 3266 C CA SER 62 . . F 3 39.967 53.177 7.551 1 15.96 ? CA SER 62 B 1 ATOM 3267 C C SER 62 . . F 3 40.767 52.466 8.61 1 15.64 ? C SER 62 B 1 ATOM 3268 O O SER 62 . . F 3 40.827 51.255 8.707 1 21.79 ? O SER 62 B 1 ATOM 3269 C CB SER 62 . . F 3 38.64 53.662 8.133 1 13.8 ? CB SER 62 B 1 ATOM 3270 O OG SER 62 . . F 3 38.821 54.279 9.372 1 19.6 ? OG SER 62 B 1 ATOM 3271 N N TYR 63 . . F 3 41.3 53.259 9.484 1 18.85 ? N TYR 63 B 1 ATOM 3272 C CA TYR 63 . . F 3 42.024 52.806 10.627 1 12.36 ? CA TYR 63 B 1 ATOM 3273 C C TYR 63 . . F 3 41.054 53.069 11.788 1 16.68 ? C TYR 63 B 1 ATOM 3274 O O TYR 63 . . F 3 40.289 54.038 11.792 1 9.24 ? O TYR 63 B 1 ATOM 3275 C CB TYR 63 . . F 3 43.306 53.621 10.773 1 15.22 ? CB TYR 63 B 1 ATOM 3276 C CG TYR 63 . . F 3 44.355 53.374 9.706 1 13.93 ? CG TYR 63 B 1 ATOM 3277 C CD1 TYR 63 . . F 3 44.484 52.121 9.111 1 15.08 ? CD1 TYR 63 B 1 ATOM 3278 C CD2 TYR 63 . . F 3 45.236 54.372 9.312 1 7.17 ? CD2 TYR 63 B 1 ATOM 3279 C CE1 TYR 63 . . F 3 45.481 51.858 8.141 1 13.67 ? CE1 TYR 63 B 1 ATOM 3280 C CE2 TYR 63 . . F 3 46.24 54.119 8.34 1 17.99 ? CE2 TYR 63 B 1 ATOM 3281 C CZ TYR 63 . . F 3 46.348 52.845 7.765 1 13.74 ? CZ TYR 63 B 1 ATOM 3282 O OH TYR 63 . . F 3 47.312 52.533 6.845 1 15.67 ? OH TYR 63 B 1 ATOM 3283 N N LEU 64 . . F 3 41.028 52.163 12.742 1 13.42 ? N LEU 64 B 1 ATOM 3284 C CA LEU 64 . . F 3 40.173 52.321 13.871 1 6 ? CA LEU 64 B 1 ATOM 3285 C C LEU 64 . . F 3 41.118 52.302 15.015 1 10.53 ? C LEU 64 B 1 ATOM 3286 O O LEU 64 . . F 3 42.287 51.868 14.834 1 6 ? O LEU 64 B 1 ATOM 3287 C CB LEU 64 . . F 3 39.209 51.173 13.889 1 6 ? CB LEU 64 B 1 ATOM 3288 C CG LEU 64 . . F 3 37.769 51.605 13.688 1 9.4 ? CG LEU 64 B 1 ATOM 3289 C CD1 LEU 64 . . F 3 37.715 52.775 12.673 1 8.66 ? CD1 LEU 64 B 1 ATOM 3290 C CD2 LEU 64 . . F 3 36.961 50.387 13.297 1 11.27 ? CD2 LEU 64 B 1 ATOM 3291 N N ASN 65 . . F 3 40.662 52.75 16.179 1 11.14 ? N ASN 65 B 1 ATOM 3292 C CA ASN 65 . . F 3 41.557 52.792 17.334 1 12.99 ? CA ASN 65 B 1 ATOM 3293 C C ASN 65 . . F 3 40.805 52.551 18.649 1 19.41 ? C ASN 65 B 1 ATOM 3294 O O ASN 65 . . F 3 39.608 52.241 18.679 1 21.12 ? O ASN 65 B 1 ATOM 3295 C CB ASN 65 . . F 3 42.266 54.163 17.454 1 18.04 ? CB ASN 65 B 1 ATOM 3296 C CG ASN 65 . . F 3 43.116 54.564 16.218 1 14.22 ? CG ASN 65 B 1 ATOM 3297 O OD1 ASN 65 . . F 3 43.085 55.713 15.797 1 23.86 ? OD1 ASN 65 B 1 ATOM 3298 N ND2 ASN 65 . . F 3 43.876 53.642 15.667 1 26.92 ? ND2 ASN 65 B 1 ATOM 3299 N N GLN 66 . . F 3 41.547 52.687 19.738 1 19.41 ? N GLN 66 B 1 ATOM 3300 C CA GLN 66 . . F 3 41.035 52.575 21.099 1 15.88 ? CA GLN 66 B 1 ATOM 3301 C C GLN 66 . . F 3 39.91 53.54 21.254 1 14.7 ? C GLN 66 B 1 ATOM 3302 O O GLN 66 . . F 3 40.063 54.732 20.977 1 18.83 ? O GLN 66 B 1 ATOM 3303 C CB GLN 66 . . F 3 42.127 52.923 22.105 1 29.78 ? CB GLN 66 B 1 ATOM 3304 C CG GLN 66 . . F 3 41.669 53.195 23.527 1 40.62 ? CG GLN 66 B 1 ATOM 3305 C CD GLN 66 . . F 3 42.748 53.916 24.339 1 43.47 ? CD GLN 66 B 1 ATOM 3306 O OE1 GLN 66 . . F 3 42.45 54.856 25.083 1 42.58 ? OE1 GLN 66 B 1 ATOM 3307 N NE2 GLN 66 . . F 3 44.004 53.494 24.185 1 42.99 ? NE2 GLN 66 B 1 ATOM 3308 N N GLY 67 . . F 3 38.78 52.993 21.66 1 11.02 ? N GLY 67 B 1 ATOM 3309 C CA GLY 67 . . F 3 37.603 53.792 21.904 1 14.29 ? CA GLY 67 B 1 ATOM 3310 C C GLY 67 . . F 3 36.479 53.484 20.96 1 14.28 ? C GLY 67 B 1 ATOM 3311 O O GLY 67 . . F 3 35.299 53.633 21.313 1 10.03 ? O GLY 67 B 1 ATOM 3312 N N ASP 68 . . F 3 36.848 53.059 19.756 1 21.48 ? N ASP 68 B 1 ATOM 3313 C CA ASP 68 . . F 3 35.883 52.767 18.697 1 19.79 ? CA ASP 68 B 1 ATOM 3314 C C ASP 68 . . F 3 35.264 51.395 18.795 1 16.57 ? C ASP 68 B 1 ATOM 3315 O O ASP 68 . . F 3 35.892 50.481 19.265 1 21.37 ? O ASP 68 B 1 ATOM 3316 C CB ASP 68 . . F 3 36.56 52.898 17.338 1 21.73 ? CB ASP 68 B 1 ATOM 3317 C CG ASP 68 . . F 3 37.179 54.271 17.116 1 15.95 ? CG ASP 68 B 1 ATOM 3318 O OD1 ASP 68 . . F 3 36.657 55.276 17.697 1 16.67 ? OD1 ASP 68 B 1 ATOM 3319 O OD2 ASP 68 . . F 3 38.194 54.313 16.37 1 8.64 ? OD2 ASP 68 B 1 ATOM 3320 N N PHE 69 . . F 3 34.006 51.279 18.392 1 18.99 ? N PHE 69 B 1 ATOM 3321 C CA PHE 69 . . F 3 33.328 50.003 18.322 1 17.82 ? CA PHE 69 B 1 ATOM 3322 C C PHE 69 . . F 3 33.67 49.31 17.016 1 14.78 ? C PHE 69 B 1 ATOM 3323 O O PHE 69 . . F 3 34.076 49.972 16.079 1 19.91 ? O PHE 69 B 1 ATOM 3324 C CB PHE 69 . . F 3 31.865 50.189 18.359 1 21.54 ? CB PHE 69 B 1 ATOM 3325 C CG PHE 69 . . F 3 31.352 50.638 19.671 1 29.64 ? CG PHE 69 B 1 ATOM 3326 C CD1 PHE 69 . . F 3 31.032 49.705 20.649 1 24.31 ? CD1 PHE 69 B 1 ATOM 3327 C CD2 PHE 69 . . F 3 31.111 51.981 19.91 1 26.55 ? CD2 PHE 69 B 1 ATOM 3328 C CE1 PHE 69 . . F 3 30.476 50.105 21.827 1 24.04 ? CE1 PHE 69 B 1 ATOM 3329 C CE2 PHE 69 . . F 3 30.554 52.381 21.087 1 22.61 ? CE2 PHE 69 B 1 ATOM 3330 C CZ PHE 69 . . F 3 30.237 51.439 22.042 1 27.87 ? CZ PHE 69 B 1 ATOM 3331 N N ILE 70 . . F 3 33.499 47.992 16.947 1 19.16 ? N ILE 70 B 1 ATOM 3332 C CA ILE 70 . . F 3 33.81 47.256 15.708 1 22.22 ? CA ILE 70 B 1 ATOM 3333 C C ILE 70 . . F 3 32.724 46.253 15.325 1 17.94 ? C ILE 70 B 1 ATOM 3334 O O ILE 70 . . F 3 32.239 45.547 16.16 1 18.74 ? O ILE 70 B 1 ATOM 3335 C CB ILE 70 . . F 3 35.102 46.405 15.792 1 19.54 ? CB ILE 70 B 1 ATOM 3336 C CG1 ILE 70 . . F 3 36.309 47.236 16.163 1 21.44 ? CG1 ILE 70 B 1 ATOM 3337 C CG2 ILE 70 . . F 3 35.435 45.881 14.435 1 22.71 ? CG2 ILE 70 B 1 ATOM 3338 C CD1 ILE 70 . . F 3 37.578 46.374 16.21 1 17.03 ? CD1 ILE 70 B 1 ATOM 3339 N N GLY 71 . . F 3 32.335 46.173 14.069 1 15.7 ? N GLY 71 B 1 ATOM 3340 C CA GLY 71 . . F 3 31.372 45.153 13.719 1 12.9 ? CA GLY 71 B 1 ATOM 3341 C C GLY 71 . . F 3 29.995 45.481 14.195 1 15.55 ? C GLY 71 B 1 ATOM 3342 O O GLY 71 . . F 3 29.247 44.609 14.638 1 9.66 ? O GLY 71 B 1 ATOM 3343 N N GLU 72 . . F 3 29.643 46.753 14.061 1 13.06 ? N GLU 72 B 1 ATOM 3344 C CA GLU 72 . . F 3 28.35 47.204 14.506 1 9.98 ? CA GLU 72 B 1 ATOM 3345 C C GLU 72 . . F 3 27.288 47.121 13.467 1 6.3 ? C GLU 72 B 1 ATOM 3346 O O GLU 72 . . F 3 26.118 47.115 13.811 1 16.7 ? O GLU 72 B 1 ATOM 3347 C CB GLU 72 . . F 3 28.465 48.64 15.004 1 6.29 ? CB GLU 72 B 1 ATOM 3348 C CG GLU 72 . . F 3 29.806 49.291 14.717 1 6 ? CG GLU 72 B 1 ATOM 3349 C CD GLU 72 . . F 3 29.892 49.878 13.37 1 6 ? CD GLU 72 B 1 ATOM 3350 O OE1 GLU 72 . . F 3 30.948 49.814 12.732 1 6.8 ? OE1 GLU 72 B 1 ATOM 3351 O OE2 GLU 72 . . F 3 28.878 50.44 12.944 1 14.92 ? OE2 GLU 72 B 1 ATOM 3352 N N LEU 73 . . F 3 27.671 47.043 12.199 1 8.8 ? N LEU 73 B 1 ATOM 3353 C CA LEU 73 . . F 3 26.651 47.057 11.138 1 16.62 ? CA LEU 73 B 1 ATOM 3354 C C LEU 73 . . F 3 25.834 45.782 11.069 1 17.15 ? C LEU 73 B 1 ATOM 3355 O O LEU 73 . . F 3 24.689 45.783 10.573 1 25.19 ? O LEU 73 B 1 ATOM 3356 C CB LEU 73 . . F 3 27.292 47.302 9.757 1 14.65 ? CB LEU 73 B 1 ATOM 3357 C CG LEU 73 . . F 3 28.151 48.538 9.421 1 7.34 ? CG LEU 73 B 1 ATOM 3358 C CD1 LEU 73 . . F 3 27.485 49.81 9.909 1 6 ? CD1 LEU 73 B 1 ATOM 3359 C CD2 LEU 73 . . F 3 29.473 48.393 10.076 1 13.59 ? CD2 LEU 73 B 1 ATOM 3360 N N GLY 74 . . F 3 26.418 44.701 11.577 1 16.35 ? N GLY 74 B 1 ATOM 3361 C CA GLY 74 . . F 3 25.738 43.418 11.601 1 10.26 ? CA GLY 74 B 1 ATOM 3362 C C GLY 74 . . F 3 24.648 43.451 12.624 1 11.49 ? C GLY 74 B 1 ATOM 3363 O O GLY 74 . . F 3 23.621 42.826 12.444 1 17.33 ? O GLY 74 B 1 ATOM 3364 N N LEU 75 . . F 3 24.875 44.229 13.674 1 14.11 ? N LEU 75 B 1 ATOM 3365 C CA LEU 75 . . F 3 23.956 44.353 14.793 1 17.74 ? CA LEU 75 B 1 ATOM 3366 C C LEU 75 . . F 3 22.532 44.743 14.481 1 17.87 ? C LEU 75 B 1 ATOM 3367 O O LEU 75 . . F 3 21.652 44.306 15.211 1 16.33 ? O LEU 75 B 1 ATOM 3368 C CB LEU 75 . . F 3 24.467 45.374 15.804 1 21.9 ? CB LEU 75 B 1 ATOM 3369 C CG LEU 75 . . F 3 23.364 45.873 16.76 1 27.58 ? CG LEU 75 B 1 ATOM 3370 C CD1 LEU 75 . . F 3 23.023 44.804 17.822 1 30.23 ? CD1 LEU 75 B 1 ATOM 3371 C CD2 LEU 75 . . F 3 23.851 47.115 17.446 1 24.21 ? CD2 LEU 75 B 1 ATOM 3372 N N PHE 76 . . F 3 22.272 45.521 13.427 1 23.44 ? N PHE 76 B 1 ATOM 3373 C CA PHE 76 . . F 3 20.908 46.065 13.23 1 26.31 ? CA PHE 76 B 1 ATOM 3374 C C PHE 76 . . F 3 19.887 45.271 12.385 1 29.24 ? C PHE 76 B 1 ATOM 3375 O O PHE 76 . . F 3 18.776 45.758 12.248 1 20.81 ? O PHE 76 B 1 ATOM 3376 C CB PHE 76 . . F 3 21.059 47.504 12.686 1 18.51 ? CB PHE 76 B 1 ATOM 3377 C CG PHE 76 . . F 3 21.648 48.459 13.718 1 14.62 ? CG PHE 76 B 1 ATOM 3378 C CD1 PHE 76 . . F 3 20.827 49.156 14.593 1 20.69 ? CD1 PHE 76 B 1 ATOM 3379 C CD2 PHE 76 . . F 3 23.022 48.612 13.871 1 17.96 ? CD2 PHE 76 B 1 ATOM 3380 C CE1 PHE 76 . . F 3 21.347 49.977 15.599 1 9.37 ? CE1 PHE 76 B 1 ATOM 3381 C CE2 PHE 76 . . F 3 23.531 49.425 14.871 1 16.67 ? CE2 PHE 76 B 1 ATOM 3382 C CZ PHE 76 . . F 3 22.685 50.103 15.732 1 15.64 ? CZ PHE 76 B 1 ATOM 3383 N N GLU 77 . . F 3 20.173 44.074 11.868 1 36.81 ? N GLU 77 B 1 ATOM 3384 C CA GLU 77 . . F 3 19.156 43.307 11.109 1 39.12 ? CA GLU 77 B 1 ATOM 3385 C C GLU 77 . . F 3 19.249 41.774 11.235 1 44.95 ? C GLU 77 B 1 ATOM 3386 O O GLU 77 . . F 3 18.221 41.088 11.202 1 45.76 ? O GLU 77 B 1 ATOM 3387 C CB GLU 77 . . F 3 19.208 43.612 9.612 1 48.64 ? CB GLU 77 B 1 ATOM 3388 C CG GLU 77 . . F 3 18.552 44.908 9.138 1 52.08 ? CG GLU 77 B 1 ATOM 3389 C CD GLU 77 . . F 3 18.171 44.831 7.671 1 54.09 ? CD GLU 77 B 1 ATOM 3390 O OE1 GLU 77 . . F 3 18.175 43.704 7.134 1 51.05 ? OE1 GLU 77 B 1 ATOM 3391 O OE2 GLU 77 . . F 3 17.857 45.877 7.054 1 55 ? OE2 GLU 77 B 1 ATOM 3392 N N GLU 78 . . F 3 20.466 41.241 11.354 1 50.83 ? N GLU 78 B 1 ATOM 3393 C CA GLU 78 . . F 3 20.731 39.79 11.461 1 52.94 ? CA GLU 78 B 1 ATOM 3394 C C GLU 78 . . F 3 20.285 38.94 10.262 1 51.17 ? C GLU 78 B 1 ATOM 3395 O O GLU 78 . . F 3 19.262 39.167 9.591 1 50.16 ? O GLU 78 B 1 ATOM 3396 C CB GLU 78 . . F 3 20.077 39.189 12.722 1 54.64 ? CB GLU 78 B 1 ATOM 3397 C CG GLU 78 . . F 3 21.044 39.015 13.916 1 55 ? CG GLU 78 B 1 ATOM 3398 C CD GLU 78 . . F 3 22.232 38.065 13.635 1 55 ? CD GLU 78 B 1 ATOM 3399 O OE1 GLU 78 . . F 3 22.07 36.827 13.77 1 55 ? OE1 GLU 78 B 1 ATOM 3400 O OE2 GLU 78 . . F 3 23.33 38.561 13.283 1 55 ? OE2 GLU 78 B 1 ATOM 3401 N N GLY 79 . . F 3 21.1 37.907 10.074 1 45.38 ? N GLY 79 B 1 ATOM 3402 C CA GLY 79 . . F 3 20.997 36.985 8.969 1 40.99 ? CA GLY 79 B 1 ATOM 3403 C C GLY 79 . . F 3 22.317 37.202 8.265 1 42.94 ? C GLY 79 B 1 ATOM 3404 O O GLY 79 . . F 3 23.042 36.249 7.951 1 49.32 ? O GLY 79 B 1 ATOM 3405 N N GLN 80 . . F 3 22.63 38.501 8.117 1 37.62 ? N GLN 80 B 1 ATOM 3406 C CA GLN 80 . . F 3 23.809 39.075 7.439 1 31.92 ? CA GLN 80 B 1 ATOM 3407 C C GLN 80 . . F 3 25.23 38.745 7.967 1 30.12 ? C GLN 80 B 1 ATOM 3408 O O GLN 80 . . F 3 25.429 38.091 9.007 1 32.62 ? O GLN 80 B 1 ATOM 3409 C CB GLN 80 . . F 3 23.641 40.608 7.392 1 33.45 ? CB GLN 80 B 1 ATOM 3410 C CG GLN 80 . . F 3 23.357 41.336 8.725 1 31.32 ? CG GLN 80 B 1 ATOM 3411 C CD GLN 80 . . F 3 23.089 42.804 8.48 1 29.75 ? CD GLN 80 B 1 ATOM 3412 O OE1 GLN 80 . . F 3 23.831 43.469 7.764 1 35.74 ? OE1 GLN 80 B 1 ATOM 3413 N NE2 GLN 80 . . F 3 22.016 43.312 9.052 1 27.54 ? NE2 GLN 80 B 1 ATOM 3414 N N GLU 81 . . F 3 26.213 39.25 7.217 1 24 ? N GLU 81 B 1 ATOM 3415 C CA GLU 81 . . F 3 27.633 39.014 7.458 1 22.61 ? CA GLU 81 B 1 ATOM 3416 C C GLU 81 . . F 3 28.568 40.252 7.533 1 21.19 ? C GLU 81 B 1 ATOM 3417 O O GLU 81 . . F 3 28.246 41.355 7.136 1 27.65 ? O GLU 81 B 1 ATOM 3418 C CB GLU 81 . . F 3 28.112 38.029 6.369 1 32.49 ? CB GLU 81 B 1 ATOM 3419 C CG GLU 81 . . F 3 27.521 38.217 4.937 1 43.6 ? CG GLU 81 B 1 ATOM 3420 C CD GLU 81 . . F 3 27.644 36.96 4.024 1 49.63 ? CD GLU 81 B 1 ATOM 3421 O OE1 GLU 81 . . F 3 28.283 37.044 2.934 1 51.23 ? OE1 GLU 81 B 1 ATOM 3422 O OE2 GLU 81 . . F 3 27.082 35.893 4.402 1 45.25 ? OE2 GLU 81 B 1 ATOM 3423 N N ARG 82 . . F 3 29.741 40.036 8.098 1 18.77 ? N ARG 82 B 1 ATOM 3424 C CA ARG 82 . . F 3 30.745 41.051 8.269 1 20.6 ? CA ARG 82 B 1 ATOM 3425 C C ARG 82 . . F 3 30.862 41.707 6.932 1 20.92 ? C ARG 82 B 1 ATOM 3426 O O ARG 82 . . F 3 31.053 41.004 5.944 1 27.79 ? O ARG 82 B 1 ATOM 3427 C CB ARG 82 . . F 3 32.057 40.406 8.637 1 16.57 ? CB ARG 82 B 1 ATOM 3428 C CG ARG 82 . . F 3 31.906 39.311 9.68 1 23.83 ? CG ARG 82 B 1 ATOM 3429 C CD ARG 82 . . F 3 31.89 39.738 11.121 1 22.31 ? CD ARG 82 B 1 ATOM 3430 N NE ARG 82 . . F 3 30.875 40.691 11.544 1 17.44 ? NE ARG 82 B 1 ATOM 3431 C CZ ARG 82 . . F 3 30.657 40.952 12.833 1 21.56 ? CZ ARG 82 B 1 ATOM 3432 N NH1 ARG 82 . . F 3 31.364 40.336 13.788 1 21.77 ? NH1 ARG 82 B 1 ATOM 3433 N NH2 ARG 82 . . F 3 29.746 41.829 13.185 1 9.9 ? NH2 ARG 82 B 1 ATOM 3434 N N SER 83 . . F 3 30.751 43.033 6.9 1 29.02 ? N SER 83 B 1 ATOM 3435 C CA SER 83 . . F 3 30.806 43.834 5.654 1 19.08 ? CA SER 83 B 1 ATOM 3436 C C SER 83 . . F 3 32.229 44.037 5.112 1 12.88 ? C SER 83 B 1 ATOM 3437 O O SER 83 . . F 3 32.389 44.177 3.899 1 6 ? O SER 83 B 1 ATOM 3438 C CB SER 83 . . F 3 30.191 45.242 5.871 1 6 ? CB SER 83 B 1 ATOM 3439 O OG SER 83 . . F 3 31.173 46.099 6.454 1 6.95 ? OG SER 83 B 1 ATOM 3440 N N ALA 84 . . F 3 33.231 44.059 6.001 1 6.77 ? N ALA 84 B 1 ATOM 3441 C CA ALA 84 . . F 3 34.635 44.348 5.639 1 6 ? CA ALA 84 B 1 ATOM 3442 C C ALA 84 . . F 3 35.613 43.398 6.27 1 6 ? C ALA 84 B 1 ATOM 3443 O O ALA 84 . . F 3 35.26 42.407 6.8 1 7.62 ? O ALA 84 B 1 ATOM 3444 C CB ALA 84 . . F 3 34.998 45.77 6.074 1 7.89 ? CB ALA 84 B 1 ATOM 3445 N N TRP 85 . . F 3 36.876 43.705 6.195 1 6 ? N TRP 85 B 1 ATOM 3446 C CA TRP 85 . . F 3 37.862 42.896 6.861 1 6 ? CA TRP 85 B 1 ATOM 3447 C C TRP 85 . . F 3 38.463 43.731 8.02 1 10.46 ? C TRP 85 B 1 ATOM 3448 O O TRP 85 . . F 3 38.644 44.935 7.87 1 23.59 ? O TRP 85 B 1 ATOM 3449 C CB TRP 85 . . F 3 38.928 42.554 5.895 1 7.07 ? CB TRP 85 B 1 ATOM 3450 C CG TRP 85 . . F 3 39.386 41.157 5.945 1 24.14 ? CG TRP 85 B 1 ATOM 3451 C CD1 TRP 85 . . F 3 40.187 40.593 6.875 1 32.33 ? CD1 TRP 85 B 1 ATOM 3452 C CD2 TRP 85 . . F 3 39.087 40.142 4.986 1 29.73 ? CD2 TRP 85 B 1 ATOM 3453 N NE1 TRP 85 . . F 3 40.418 39.269 6.565 1 33.73 ? NE1 TRP 85 B 1 ATOM 3454 C CE2 TRP 85 . . F 3 39.747 38.963 5.412 1 37.12 ? CE2 TRP 85 B 1 ATOM 3455 C CE3 TRP 85 . . F 3 38.32 40.114 3.814 1 24.54 ? CE3 TRP 85 B 1 ATOM 3456 C CZ2 TRP 85 . . F 3 39.671 37.761 4.704 1 37.7 ? CZ2 TRP 85 B 1 ATOM 3457 C CZ3 TRP 85 . . F 3 38.236 38.939 3.116 1 34.03 ? CZ3 TRP 85 B 1 ATOM 3458 C CH2 TRP 85 . . F 3 38.914 37.769 3.561 1 36.54 ? CH2 TRP 85 B 1 ATOM 3459 N N VAL 86 . . F 3 38.77 43.133 9.171 1 16.12 ? N VAL 86 B 1 ATOM 3460 C CA VAL 86 . . F 3 39.413 43.898 10.244 1 12.63 ? CA VAL 86 B 1 ATOM 3461 C C VAL 86 . . F 3 40.687 43.177 10.754 1 14.66 ? C VAL 86 B 1 ATOM 3462 O O VAL 86 . . F 3 40.55 42.22 11.482 1 17.35 ? O VAL 86 B 1 ATOM 3463 C CB VAL 86 . . F 3 38.485 44.08 11.462 1 7.66 ? CB VAL 86 B 1 ATOM 3464 C CG1 VAL 86 . . F 3 39.137 45.006 12.419 1 6 ? CG1 VAL 86 B 1 ATOM 3465 C CG2 VAL 86 . . F 3 37.178 44.615 11.065 1 6 ? CG2 VAL 86 B 1 ATOM 3466 N N ARG 87 . . F 3 41.887 43.616 10.364 1 6.92 ? N ARG 87 B 1 ATOM 3467 C CA ARG 87 . . F 3 43.162 43.049 10.788 1 6 ? CA ARG 87 B 1 ATOM 3468 C C ARG 87 . . F 3 43.72 43.908 11.893 1 17.11 ? C ARG 87 B 1 ATOM 3469 O O ARG 87 . . F 3 43.38 45.089 12.018 1 33.23 ? O ARG 87 B 1 ATOM 3470 C CB ARG 87 . . F 3 44.243 43.046 9.714 1 16.01 ? CB ARG 87 B 1 ATOM 3471 C CG ARG 87 . . F 3 43.895 42.297 8.455 1 37.49 ? CG ARG 87 B 1 ATOM 3472 C CD ARG 87 . . F 3 45.08 42.197 7.48 1 49.03 ? CD ARG 87 B 1 ATOM 3473 N NE ARG 87 . . F 3 44.744 41.681 6.136 1 55 ? NE ARG 87 B 1 ATOM 3474 C CZ ARG 87 . . F 3 43.799 40.784 5.827 1 50.58 ? CZ ARG 87 B 1 ATOM 3475 N NH1 ARG 87 . . F 3 43.028 40.251 6.777 1 42.5 ? NH1 ARG 87 B 1 ATOM 3476 N NH2 ARG 87 . . F 3 43.641 40.41 4.547 1 43.58 ? NH2 ARG 87 B 1 ATOM 3477 N N ALA 88 . . F 3 44.626 43.316 12.666 1 26.11 ? N ALA 88 B 1 ATOM 3478 C CA ALA 88 . . F 3 45.247 43.954 13.798 1 20.18 ? CA ALA 88 B 1 ATOM 3479 C C ALA 88 . . F 3 46.468 44.676 13.343 1 16.68 ? C ALA 88 B 1 ATOM 3480 O O ALA 88 . . F 3 47.427 44.031 12.974 1 9.84 ? O ALA 88 B 1 ATOM 3481 C CB ALA 88 . . F 3 45.604 42.906 14.804 1 12.5 ? CB ALA 88 B 1 ATOM 3482 N N LYS 89 . . F 3 46.452 46.003 13.357 1 16.04 ? N LYS 89 B 1 ATOM 3483 C CA LYS 89 . . F 3 47.628 46.791 12.938 1 17.4 ? CA LYS 89 B 1 ATOM 3484 C C LYS 89 . . F 3 48.736 46.569 13.968 1 20.68 ? C LYS 89 B 1 ATOM 3485 O O LYS 89 . . F 3 49.912 46.681 13.658 1 28.02 ? O LYS 89 B 1 ATOM 3486 C CB LYS 89 . . F 3 47.282 48.291 12.88 1 20.11 ? CB LYS 89 B 1 ATOM 3487 C CG LYS 89 . . F 3 47.987 49.149 11.791 1 21.48 ? CG LYS 89 B 1 ATOM 3488 C CD LYS 89 . . F 3 47.782 50.655 12.018 1 13.64 ? CD LYS 89 B 1 ATOM 3489 C CE LYS 89 . . F 3 46.44 50.993 12.682 1 21.46 ? CE LYS 89 B 1 ATOM 3490 N NZ LYS 89 . . F 3 45.174 50.561 12.029 1 19.98 ? NZ LYS 89 B 1 ATOM 3491 N N THR 90 . . F 3 48.322 46.262 15.198 1 29.6 ? N THR 90 B 1 ATOM 3492 C CA THR 90 . . F 3 49.186 45.987 16.366 1 30.38 ? CA THR 90 B 1 ATOM 3493 C C THR 90 . . F 3 48.403 45.244 17.506 1 30.23 ? C THR 90 B 1 ATOM 3494 O O THR 90 . . F 3 47.251 44.791 17.308 1 28.51 ? O THR 90 B 1 ATOM 3495 C CB THR 90 . . F 3 49.77 47.326 16.928 1 35.36 ? CB THR 90 B 1 ATOM 3496 O OG1 THR 90 . . F 3 48.716 48.292 17.067 1 33.67 ? OG1 THR 90 B 1 ATOM 3497 C CG2 THR 90 . . F 3 50.849 47.885 15.99 1 37.99 ? CG2 THR 90 B 1 ATOM 3498 N N ALA 91 . . F 3 49.003 45.109 18.689 1 19.33 ? N ALA 91 B 1 ATOM 3499 C CA ALA 91 . . F 3 48.317 44.408 19.764 1 12.4 ? CA ALA 91 B 1 ATOM 3500 C C ALA 91 . . F 3 47.097 45.133 20.262 1 13.58 ? C ALA 91 B 1 ATOM 3501 O O ALA 91 . . F 3 47.061 46.351 20.409 1 20.36 ? O ALA 91 B 1 ATOM 3502 C CB ALA 91 . . F 3 49.257 44.185 20.909 1 22.11 ? CB ALA 91 B 1 ATOM 3503 N N CYS 92 . . F 3 46.109 44.341 20.632 1 15.53 ? N CYS 92 B 1 ATOM 3504 C CA CYS 92 . . F 3 44.858 44.917 21.019 1 17.95 ? CA CYS 92 B 1 ATOM 3505 C C CYS 92 . . F 3 44.111 44.123 22.055 1 23.53 ? C CYS 92 B 1 ATOM 3506 O O CYS 92 . . F 3 44.165 42.919 22.105 1 26.59 ? O CYS 92 B 1 ATOM 3507 C CB CYS 92 . . F 3 43.913 45.049 19.806 1 24.64 ? CB CYS 92 B 1 ATOM 3508 S SG CYS 92 . . F 3 44.491 45.838 18.27 1 30.34 ? SG CYS 92 B 1 ATOM 3509 N N GLU 93 . . F 3 43.4 44.823 22.902 1 22.27 ? N GLU 93 B 1 ATOM 3510 C CA GLU 93 . . F 3 42.52 44.157 23.799 1 24.3 ? CA GLU 93 B 1 ATOM 3511 C C GLU 93 . . F 3 41.149 44.479 23.416 1 23.89 ? C GLU 93 B 1 ATOM 3512 O O GLU 93 . . F 3 40.797 45.641 23.353 1 23.65 ? O GLU 93 B 1 ATOM 3513 C CB GLU 93 . . F 3 42.816 44.56 25.282 1 35.19 ? CB GLU 93 B 1 ATOM 3514 C CG GLU 93 . . F 3 43.674 43.553 26.126 1 27.78 ? CG GLU 93 B 1 ATOM 3515 C CD GLU 93 . . F 3 44.121 44.067 27.531 1 39.91 ? CD GLU 93 B 1 ATOM 3516 O OE1 GLU 93 . . F 3 45.333 44.38 27.696 1 33.18 ? OE1 GLU 93 B 1 ATOM 3517 O OE2 GLU 93 . . F 3 43.273 44.161 28.461 1 40.19 ? OE2 GLU 93 B 1 ATOM 3518 N N VAL 94 . . F 3 40.409 43.438 23.128 1 20.98 ? N VAL 94 B 1 ATOM 3519 C CA VAL 94 . . F 3 39.14 43.615 22.515 1 21.41 ? CA VAL 94 B 1 ATOM 3520 C C VAL 94 . . F 3 38.048 43.008 23.314 1 22.8 ? C VAL 94 B 1 ATOM 3521 O O VAL 94 . . F 3 37.997 41.784 23.484 1 22.76 ? O VAL 94 B 1 ATOM 3522 C CB VAL 94 . . F 3 39.199 42.997 21.107 1 15.89 ? CB VAL 94 B 1 ATOM 3523 C CG1 VAL 94 . . F 3 37.97 43.353 20.344 1 18.97 ? CG1 VAL 94 B 1 ATOM 3524 C CG2 VAL 94 . . F 3 40.448 43.49 20.4 1 15.61 ? CG2 VAL 94 B 1 ATOM 3525 N N ALA 95 . . F 3 37.167 43.864 23.809 1 18.25 ? N ALA 95 B 1 ATOM 3526 C CA ALA 95 . . F 3 36.067 43.364 24.597 1 18.99 ? CA ALA 95 B 1 ATOM 3527 C C ALA 95 . . F 3 35.115 42.864 23.56 1 17.66 ? C ALA 95 B 1 ATOM 3528 O O ALA 95 . . F 3 34.971 43.573 22.567 1 8.82 ? O ALA 95 B 1 ATOM 3529 C CB ALA 95 . . F 3 35.441 44.497 25.437 1 21.84 ? CB ALA 95 B 1 ATOM 3530 N N GLU 96 . . F 3 34.514 41.679 23.789 1 13.83 ? N GLU 96 B 1 ATOM 3531 C CA GLU 96 . . F 3 33.592 41.03 22.862 1 11.93 ? CA GLU 96 B 1 ATOM 3532 C C GLU 96 . . F 3 32.34 40.664 23.612 1 14.51 ? C GLU 96 B 1 ATOM 3533 O O GLU 96 . . F 3 32.428 40.087 24.683 1 32.79 ? O GLU 96 B 1 ATOM 3534 C CB GLU 96 . . F 3 34.254 39.766 22.265 1 20.4 ? CB GLU 96 B 1 ATOM 3535 C CG GLU 96 . . F 3 33.574 39.273 20.935 1 28.95 ? CG GLU 96 B 1 ATOM 3536 C CD GLU 96 . . F 3 34.422 38.319 20.052 1 35.8 ? CD GLU 96 B 1 ATOM 3537 O OE1 GLU 96 . . F 3 35.673 38.24 20.153 1 26.69 ? OE1 GLU 96 B 1 ATOM 3538 O OE2 GLU 96 . . F 3 33.818 37.634 19.215 1 40.51 ? OE2 GLU 96 B 1 ATOM 3539 N N ILE 97 . . F 3 31.188 41.012 23.039 1 27.77 ? N ILE 97 B 1 ATOM 3540 C CA ILE 97 . . F 3 29.834 40.816 23.603 1 25.08 ? CA ILE 97 B 1 ATOM 3541 C C ILE 97 . . F 3 29.009 40.262 22.458 1 30.78 ? C ILE 97 B 1 ATOM 3542 O O ILE 97 . . F 3 29.191 40.726 21.325 1 31.49 ? O ILE 97 B 1 ATOM 3543 C CB ILE 97 . . F 3 29.055 42.101 23.952 1 21.23 ? CB ILE 97 B 1 ATOM 3544 C CG1 ILE 97 . . F 3 30.038 43.172 24.341 1 26.71 ? CG1 ILE 97 B 1 ATOM 3545 C CG2 ILE 97 . . F 3 28.044 41.845 25.067 1 11.21 ? CG2 ILE 97 B 1 ATOM 3546 C CD1 ILE 97 . . F 3 29.385 44.524 24.558 1 35.75 ? CD1 ILE 97 B 1 ATOM 3547 N N SER 98 . . F 3 28.094 39.328 22.711 1 26.24 ? N SER 98 B 1 ATOM 3548 C CA SER 98 . . F 3 27.29 38.872 21.596 1 21.67 ? CA SER 98 B 1 ATOM 3549 C C SER 98 . . F 3 26.376 40.022 21.281 1 25.28 ? C SER 98 B 1 ATOM 3550 O O SER 98 . . F 3 26.097 40.903 22.118 1 21.48 ? O SER 98 B 1 ATOM 3551 C CB SER 98 . . F 3 26.394 37.638 21.928 1 22.74 ? CB SER 98 B 1 ATOM 3552 O OG SER 98 . . F 3 25.116 37.952 22.5 1 14.02 ? OG SER 98 B 1 ATOM 3553 N N TYR 99 . . F 3 25.888 40.018 20.065 1 34.58 ? N TYR 99 B 1 ATOM 3554 C CA TYR 99 . . F 3 24.922 41.017 19.717 1 34.34 ? CA TYR 99 B 1 ATOM 3555 C C TYR 99 . . F 3 23.836 40.998 20.792 1 36.42 ? C TYR 99 B 1 ATOM 3556 O O TYR 99 . . F 3 23.6 42.001 21.489 1 22.23 ? O TYR 99 B 1 ATOM 3557 C CB TYR 99 . . F 3 24.379 40.672 18.338 1 24.78 ? CB TYR 99 B 1 ATOM 3558 C CG TYR 99 . . F 3 25.244 41.217 17.212 1 24.92 ? CG TYR 99 B 1 ATOM 3559 C CD1 TYR 99 . . F 3 26.309 42.092 17.472 1 22.72 ? CD1 TYR 99 B 1 ATOM 3560 C CD2 TYR 99 . . F 3 24.941 40.932 15.89 1 17.99 ? CD2 TYR 99 B 1 ATOM 3561 C CE1 TYR 99 . . F 3 27.018 42.66 16.435 1 20.29 ? CE1 TYR 99 B 1 ATOM 3562 C CE2 TYR 99 . . F 3 25.648 41.5 14.863 1 19.77 ? CE2 TYR 99 B 1 ATOM 3563 C CZ TYR 99 . . F 3 26.68 42.368 15.136 1 17.87 ? CZ TYR 99 B 1 ATOM 3564 O OH TYR 99 . . F 3 27.328 42.983 14.086 1 17.59 ? OH TYR 99 B 1 ATOM 3565 N N LYS 100 . . F 3 23.298 39.789 20.971 1 41.39 ? N LYS 100 B 1 ATOM 3566 C CA LYS 100 . . F 3 22.216 39.479 21.898 1 45.09 ? CA LYS 100 B 1 ATOM 3567 C C LYS 100 . . F 3 22.383 40.037 23.298 1 45.22 ? C LYS 100 B 1 ATOM 3568 O O LYS 100 . . F 3 21.424 40.633 23.821 1 45.43 ? O LYS 100 B 1 ATOM 3569 C CB LYS 100 . . F 3 22.038 37.963 21.978 1 52.1 ? CB LYS 100 B 1 ATOM 3570 C CG LYS 100 . . F 3 21.205 37.41 20.826 1 55 ? CG LYS 100 B 1 ATOM 3571 C CD LYS 100 . . F 3 21.606 35.999 20.449 1 46.03 ? CD LYS 100 B 1 ATOM 3572 C CE LYS 100 . . F 3 23.085 36.019 20.072 1 55 ? CE LYS 100 B 1 ATOM 3573 N NZ LYS 100 . . F 3 23.471 37.245 19.279 1 43.44 ? NZ LYS 100 B 1 ATOM 3574 N N LYS 101 . . F 3 23.517 39.878 23.97 1 38.98 ? N LYS 101 B 1 ATOM 3575 C CA LYS 101 . . F 3 23.527 40.494 25.269 1 43.3 ? CA LYS 101 B 1 ATOM 3576 C C LYS 101 . . F 3 23.475 42.005 25.053 1 43.04 ? C LYS 101 B 1 ATOM 3577 O O LYS 101 . . F 3 22.738 42.702 25.76 1 39.45 ? O LYS 101 B 1 ATOM 3578 C CB LYS 101 . . F 3 24.778 40.128 26.076 1 47.21 ? CB LYS 101 B 1 ATOM 3579 C CG LYS 101 . . F 3 24.42 39.34 27.371 1 49.39 ? CG LYS 101 B 1 ATOM 3580 C CD LYS 101 . . F 3 23.393 40.084 28.264 1 55 ? CD LYS 101 B 1 ATOM 3581 C CE LYS 101 . . F 3 22.842 39.294 29.487 1 47.16 ? CE LYS 101 B 1 ATOM 3582 N NZ LYS 101 . . F 3 23.739 39.142 30.656 1 42.69 ? NZ LYS 101 B 1 ATOM 3583 N N PHE 102 . . F 3 24.178 42.516 24.041 1 41.4 ? N PHE 102 B 1 ATOM 3584 C CA PHE 102 . . F 3 24.165 43.961 23.816 1 37.49 ? CA PHE 102 B 1 ATOM 3585 C C PHE 102 . . F 3 22.785 44.494 23.454 1 35.61 ? C PHE 102 B 1 ATOM 3586 O O PHE 102 . . F 3 22.362 45.545 23.975 1 45.48 ? O PHE 102 B 1 ATOM 3587 C CB PHE 102 . . F 3 25.098 44.356 22.707 1 33.29 ? CB PHE 102 B 1 ATOM 3588 C CG PHE 102 . . F 3 25.442 45.812 22.725 1 34.45 ? CG PHE 102 B 1 ATOM 3589 C CD1 PHE 102 . . F 3 26.388 46.3 23.636 1 37 ? CD1 PHE 102 B 1 ATOM 3590 C CD2 PHE 102 . . F 3 24.856 46.7 21.824 1 30.26 ? CD2 PHE 102 B 1 ATOM 3591 C CE1 PHE 102 . . F 3 26.752 47.666 23.641 1 30.37 ? CE1 PHE 102 B 1 ATOM 3592 C CE2 PHE 102 . . F 3 25.214 48.058 21.822 1 28.37 ? CE2 PHE 102 B 1 ATOM 3593 C CZ PHE 102 . . F 3 26.163 48.533 22.731 1 33.87 ? CZ PHE 102 B 1 ATOM 3594 N N ARG 103 . . F 3 22.067 43.792 22.59 1 28.86 ? N ARG 103 B 1 ATOM 3595 C CA ARG 103 . . F 3 20.728 44.225 22.227 1 29.67 ? CA ARG 103 B 1 ATOM 3596 C C ARG 103 . . F 3 19.947 44.491 23.519 1 32.28 ? C ARG 103 B 1 ATOM 3597 O O ARG 103 . . F 3 19.036 45.314 23.56 1 37.56 ? O ARG 103 B 1 ATOM 3598 C CB ARG 103 . . F 3 20.048 43.129 21.405 1 39.46 ? CB ARG 103 B 1 ATOM 3599 C CG ARG 103 . . F 3 18.956 43.61 20.426 1 43.95 ? CG ARG 103 B 1 ATOM 3600 C CD ARG 103 . . F 3 18.323 42.44 19.636 1 39.97 ? CD ARG 103 B 1 ATOM 3601 N NE ARG 103 . . F 3 19.28 41.52 19.018 1 31.23 ? NE ARG 103 B 1 ATOM 3602 C CZ ARG 103 . . F 3 20.363 41.891 18.344 1 39.74 ? CZ ARG 103 B 1 ATOM 3603 N NH1 ARG 103 . . F 3 20.653 43.172 18.186 1 41.47 ? NH1 ARG 103 B 1 ATOM 3604 N NH2 ARG 103 . . F 3 21.161 40.977 17.818 1 40.06 ? NH2 ARG 103 B 1 ATOM 3605 N N GLN 104 . . F 3 20.319 43.766 24.571 1 36.68 ? N GLN 104 B 1 ATOM 3606 C CA GLN 104 . . F 3 19.729 43.908 25.893 1 36.85 ? CA GLN 104 B 1 ATOM 3607 C C GLN 104 . . F 3 20.252 45.12 26.663 1 35.07 ? C GLN 104 B 1 ATOM 3608 O O GLN 104 . . F 3 19.432 45.907 27.118 1 43.7 ? O GLN 104 B 1 ATOM 3609 C CB GLN 104 . . F 3 19.995 42.667 26.764 1 45.84 ? CB GLN 104 B 1 ATOM 3610 C CG GLN 104 . . F 3 19.316 41.355 26.35 1 50.71 ? CG GLN 104 B 1 ATOM 3611 C CD GLN 104 . . F 3 19.618 40.226 27.322 1 45.87 ? CD GLN 104 B 1 ATOM 3612 O OE1 GLN 104 . . F 3 20.11 40.452 28.428 1 49.19 ? OE1 GLN 104 B 1 ATOM 3613 N NE2 GLN 104 . . F 3 19.331 39.005 26.91 1 45.34 ? NE2 GLN 104 B 1 ATOM 3614 N N LEU 105 . . F 3 21.579 45.271 26.824 1 21.55 ? N LEU 105 B 1 ATOM 3615 C CA LEU 105 . . F 3 22.144 46.383 27.587 1 14.59 ? CA LEU 105 B 1 ATOM 3616 C C LEU 105 . . F 3 21.6 47.704 27.146 1 22.7 ? C LEU 105 B 1 ATOM 3617 O O LEU 105 . . F 3 21.64 48.661 27.937 1 28.95 ? O LEU 105 B 1 ATOM 3618 C CB LEU 105 . . F 3 23.653 46.479 27.457 1 19 ? CB LEU 105 B 1 ATOM 3619 C CG LEU 105 . . F 3 24.525 45.496 28.237 1 36.59 ? CG LEU 105 B 1 ATOM 3620 C CD1 LEU 105 . . F 3 24.304 44.076 27.746 1 35.92 ? CD1 LEU 105 B 1 ATOM 3621 C CD2 LEU 105 . . F 3 25.997 45.893 28.046 1 39.67 ? CD2 LEU 105 B 1 ATOM 3622 N N ILE 106 . . F 3 21.144 47.777 25.889 1 22.99 ? N ILE 106 B 1 ATOM 3623 C CA ILE 106 . . F 3 20.51 48.992 25.342 1 24.41 ? CA ILE 106 B 1 ATOM 3624 C C ILE 106 . . F 3 19.124 49.295 25.961 1 27.47 ? C ILE 106 B 1 ATOM 3625 O O ILE 106 . . F 3 18.757 50.464 26.118 1 32.6 ? O ILE 106 B 1 ATOM 3626 C CB ILE 106 . . F 3 20.402 48.84 23.792 1 33.4 ? CB ILE 106 B 1 ATOM 3627 C CG1 ILE 106 . . F 3 21.645 49.494 23.169 1 26.21 ? CG1 ILE 106 B 1 ATOM 3628 C CG2 ILE 106 . . F 3 19.084 49.41 23.283 1 27.21 ? CG2 ILE 106 B 1 ATOM 3629 C CD1 ILE 106 . . F 3 21.859 49.167 21.723 1 25.88 ? CD1 ILE 106 B 1 ATOM 3630 N N GLN 107 . . F 3 18.363 48.25 26.292 1 36.21 ? N GLN 107 B 1 ATOM 3631 C CA GLN 107 . . F 3 17.03 48.326 26.947 1 39.5 ? CA GLN 107 B 1 ATOM 3632 C C GLN 107 . . F 3 17.081 48.867 28.391 1 43.18 ? C GLN 107 B 1 ATOM 3633 O O GLN 107 . . F 3 16.069 49.346 28.912 1 45.64 ? O GLN 107 B 1 ATOM 3634 C CB GLN 107 . . F 3 16.393 46.95 27.015 1 36.51 ? CB GLN 107 B 1 ATOM 3635 C CG GLN 107 . . F 3 16.034 46.394 25.701 1 43.78 ? CG GLN 107 B 1 ATOM 3636 C CD GLN 107 . . F 3 14.899 47.152 25.144 1 49.1 ? CD GLN 107 B 1 ATOM 3637 O OE1 GLN 107 . . F 3 14.085 47.705 25.894 1 55 ? OE1 GLN 107 B 1 ATOM 3638 N NE2 GLN 107 . . F 3 14.819 47.205 23.826 1 52.69 ? NE2 GLN 107 B 1 ATOM 3639 N N VAL 108 . . F 3 18.239 48.686 29.035 1 45.91 ? N VAL 108 B 1 ATOM 3640 C CA VAL 108 . . F 3 18.577 49.115 30.401 1 46.45 ? CA VAL 108 B 1 ATOM 3641 C C VAL 108 . . F 3 19.06 50.571 30.411 1 50.06 ? C VAL 108 B 1 ATOM 3642 O O VAL 108 . . F 3 18.607 51.412 31.205 1 45.24 ? O VAL 108 B 1 ATOM 3643 C CB VAL 108 . . F 3 19.693 48.194 30.968 1 48.78 ? CB VAL 108 B 1 ATOM 3644 C CG1 VAL 108 . . F 3 20.397 48.868 32.132 1 49.98 ? CG1 VAL 108 B 1 ATOM 3645 C CG2 VAL 108 . . F 3 19.072 46.866 31.399 1 51.07 ? CG2 VAL 108 B 1 ATOM 3646 N N ASN 109 . . F 3 20.003 50.854 29.516 1 51.18 ? N ASN 109 B 1 ATOM 3647 C CA ASN 109 . . F 3 20.571 52.186 29.392 1 49.47 ? CA ASN 109 B 1 ATOM 3648 C C ASN 109 . . F 3 20.694 52.58 27.909 1 49.01 ? C ASN 109 B 1 ATOM 3649 O O ASN 109 . . F 3 21.276 51.836 27.122 1 48.13 ? O ASN 109 B 1 ATOM 3650 C CB ASN 109 . . F 3 21.939 52.195 30.066 1 42.66 ? CB ASN 109 B 1 ATOM 3651 C CG ASN 109 . . F 3 22.599 53.558 30.019 1 45.82 ? CG ASN 109 B 1 ATOM 3652 O OD1 ASN 109 . . F 3 23.819 53.67 29.919 1 43.9 ? OD1 ASN 109 B 1 ATOM 3653 N ND2 ASN 109 . . F 3 21.794 54.607 30.097 1 37.43 ? ND2 ASN 109 B 1 ATOM 3654 N N PRO 110 . . F 3 20.122 53.735 27.503 1 44.84 ? N PRO 110 B 1 ATOM 3655 C CA PRO 110 . . F 3 20.15 54.196 26.114 1 44.29 ? CA PRO 110 B 1 ATOM 3656 C C PRO 110 . . F 3 21.492 54.798 25.689 1 43.42 ? C PRO 110 B 1 ATOM 3657 O O PRO 110 . . F 3 21.763 54.932 24.499 1 45.4 ? O PRO 110 B 1 ATOM 3658 C CB PRO 110 . . F 3 18.997 55.19 26.047 1 44.19 ? CB PRO 110 B 1 ATOM 3659 C CG PRO 110 . . F 3 18.143 54.789 27.174 1 44.57 ? CG PRO 110 B 1 ATOM 3660 C CD PRO 110 . . F 3 19.197 54.61 28.232 1 44.7 ? CD PRO 110 B 1 ATOM 3661 N N ASP 111 . . F 3 22.336 55.156 26.648 1 40.76 ? N ASP 111 B 1 ATOM 3662 C CA ASP 111 . . F 3 23.606 55.808 26.337 1 35.04 ? CA ASP 111 B 1 ATOM 3663 C C ASP 111 . . F 3 24.596 54.98 25.517 1 34.58 ? C ASP 111 B 1 ATOM 3664 O O ASP 111 . . F 3 25.265 55.548 24.647 1 35.88 ? O ASP 111 B 1 ATOM 3665 C CB ASP 111 . . F 3 24.286 56.232 27.622 1 31.26 ? CB ASP 111 B 1 ATOM 3666 C CG ASP 111 . . F 3 25.304 57.279 27.39 1 27.36 ? CG ASP 111 B 1 ATOM 3667 O OD1 ASP 111 . . F 3 24.898 58.459 27.399 1 30.57 ? OD1 ASP 111 B 1 ATOM 3668 O OD2 ASP 111 . . F 3 26.49 56.929 27.196 1 34.17 ? OD2 ASP 111 B 1 ATOM 3669 N N ILE 112 . . F 3 24.743 53.675 25.755 1 35.4 ? N ILE 112 B 1 ATOM 3670 C CA ILE 112 . . F 3 25.715 52.98 24.913 1 31.11 ? CA ILE 112 B 1 ATOM 3671 C C ILE 112 . . F 3 25.213 52.937 23.462 1 28.23 ? C ILE 112 B 1 ATOM 3672 O O ILE 112 . . F 3 25.987 53.187 22.57 1 21.24 ? O ILE 112 B 1 ATOM 3673 C CB ILE 112 . . F 3 26.015 51.495 25.352 1 18.78 ? CB ILE 112 B 1 ATOM 3674 C CG1 ILE 112 . . F 3 25.611 51.203 26.785 1 16.34 ? CG1 ILE 112 B 1 ATOM 3675 C CG2 ILE 112 . . F 3 27.53 51.316 25.428 1 12.73 ? CG2 ILE 112 B 1 ATOM 3676 C CD1 ILE 112 . . F 3 24.152 50.99 26.965 1 29.32 ? CD1 ILE 112 B 1 ATOM 3677 N N LEU 113 . . F 3 23.945 52.67 23.196 1 21.42 ? N LEU 113 B 1 ATOM 3678 C CA LEU 113 . . F 3 23.496 52.7 21.79 1 35.44 ? CA LEU 113 B 1 ATOM 3679 C C LEU 113 . . F 3 23.784 54.058 21.087 1 39.01 ? C LEU 113 B 1 ATOM 3680 O O LEU 113 . . F 3 23.894 54.134 19.858 1 44.54 ? O LEU 113 B 1 ATOM 3681 C CB LEU 113 . . F 3 21.989 52.451 21.676 1 38.71 ? CB LEU 113 B 1 ATOM 3682 C CG LEU 113 . . F 3 21.427 52.726 20.27 1 37.54 ? CG LEU 113 B 1 ATOM 3683 C CD1 LEU 113 . . F 3 22.001 51.741 19.23 1 36.43 ? CD1 LEU 113 B 1 ATOM 3684 C CD2 LEU 113 . . F 3 19.912 52.617 20.358 1 43.65 ? CD2 LEU 113 B 1 ATOM 3685 N N MET 114 . . F 3 23.839 55.14 21.851 1 45.57 ? N MET 114 B 1 ATOM 3686 C CA MET 114 . . F 3 24.156 56.429 21.262 1 40.81 ? CA MET 114 B 1 ATOM 3687 C C MET 114 . . F 3 25.621 56.408 20.972 1 39.44 ? C MET 114 B 1 ATOM 3688 O O MET 114 . . F 3 26.039 56.667 19.842 1 46.2 ? O MET 114 B 1 ATOM 3689 C CB MET 114 . . F 3 23.905 57.598 22.209 1 32.3 ? CB MET 114 B 1 ATOM 3690 C CG MET 114 . . F 3 22.466 58.001 22.452 1 34.46 ? CG MET 114 B 1 ATOM 3691 S SD MET 114 . . F 3 21.836 59.359 21.419 1 38.84 ? SD MET 114 B 1 ATOM 3692 C CE MET 114 . . F 3 23.27 60.518 21.406 1 30.5 ? CE MET 114 B 1 ATOM 3693 N N ARG 115 . . F 3 26.409 56.083 21.996 1 33.43 ? N ARG 115 B 1 ATOM 3694 C CA ARG 115 . . F 3 27.864 56.08 21.82 1 35.32 ? CA ARG 115 B 1 ATOM 3695 C C ARG 115 . . F 3 28.296 55.268 20.603 1 31 ? C ARG 115 B 1 ATOM 3696 O O ARG 115 . . F 3 29.396 55.449 20.102 1 26.39 ? O ARG 115 B 1 ATOM 3697 C CB ARG 115 . . F 3 28.544 55.532 23.073 1 37.53 ? CB ARG 115 B 1 ATOM 3698 C CG ARG 115 . . F 3 28.287 56.438 24.238 1 34.45 ? CG ARG 115 B 1 ATOM 3699 C CD ARG 115 . . F 3 29.291 56.17 25.323 1 42.05 ? CD ARG 115 B 1 ATOM 3700 N NE ARG 115 . . F 3 29.15 57.092 26.448 1 39.24 ? NE ARG 115 B 1 ATOM 3701 C CZ ARG 115 . . F 3 30.17 57.471 27.199 1 37.47 ? CZ ARG 115 B 1 ATOM 3702 N NH1 ARG 115 . . F 3 31.383 57.002 26.929 1 44.91 ? NH1 ARG 115 B 1 ATOM 3703 N NH2 ARG 115 . . F 3 29.984 58.311 28.205 1 39.68 ? NH2 ARG 115 B 1 ATOM 3704 N N LEU 116 . . F 3 27.437 54.36 20.156 1 26.33 ? N LEU 116 B 1 ATOM 3705 C CA LEU 116 . . F 3 27.684 53.629 18.94 1 20.9 ? CA LEU 116 B 1 ATOM 3706 C C LEU 116 . . F 3 27.368 54.581 17.779 1 22.04 ? C LEU 116 B 1 ATOM 3707 O O LEU 116 . . F 3 28.26 55.045 17.061 1 12.77 ? O LEU 116 B 1 ATOM 3708 C CB LEU 116 . . F 3 26.77 52.418 18.855 1 24.96 ? CB LEU 116 B 1 ATOM 3709 C CG LEU 116 . . F 3 26.723 51.829 17.441 1 31.68 ? CG LEU 116 B 1 ATOM 3710 C CD1 LEU 116 . . F 3 27.954 50.994 17.288 1 33.91 ? CD1 LEU 116 B 1 ATOM 3711 C CD2 LEU 116 . . F 3 25.448 51.011 17.197 1 28 ? CD2 LEU 116 B 1 ATOM 3712 N N SER 117 . . F 3 26.078 54.882 17.631 1 6 ? N SER 117 B 1 ATOM 3713 C CA SER 117 . . F 3 25.613 55.751 16.564 1 9.49 ? CA SER 117 B 1 ATOM 3714 C C SER 117 . . F 3 26.467 57.004 16.351 1 8.5 ? C SER 117 B 1 ATOM 3715 O O SER 117 . . F 3 26.702 57.362 15.229 1 16.84 ? O SER 117 B 1 ATOM 3716 C CB SER 117 . . F 3 24.186 56.16 16.84 1 14.5 ? CB SER 117 B 1 ATOM 3717 O OG SER 117 . . F 3 23.439 54.978 17.029 1 27.72 ? OG SER 117 B 1 ATOM 3718 N N ALA 118 . . F 3 26.946 57.68 17.373 1 18.16 ? N ALA 118 B 1 ATOM 3719 C CA ALA 118 . . F 3 27.784 58.817 17.061 1 25.91 ? CA ALA 118 B 1 ATOM 3720 C C ALA 118 . . F 3 28.911 58.309 16.164 1 26.83 ? C ALA 118 B 1 ATOM 3721 O O ALA 118 . . F 3 29.224 58.853 15.083 1 17.64 ? O ALA 118 B 1 ATOM 3722 C CB ALA 118 . . F 3 28.364 59.392 18.321 1 24.51 ? CB ALA 118 B 1 ATOM 3723 N N GLN 119 . . F 3 29.495 57.208 16.625 1 31.09 ? N GLN 119 B 1 ATOM 3724 C CA GLN 119 . . F 3 30.617 56.579 15.943 1 32.55 ? CA GLN 119 B 1 ATOM 3725 C C GLN 119 . . F 3 30.248 56.338 14.439 1 31.63 ? C GLN 119 B 1 ATOM 3726 O O GLN 119 . . F 3 30.899 56.868 13.533 1 30.13 ? O GLN 119 B 1 ATOM 3727 C CB GLN 119 . . F 3 30.941 55.266 16.71 1 22.88 ? CB GLN 119 B 1 ATOM 3728 C CG GLN 119 . . F 3 32.426 54.92 16.958 1 29.7 ? CG GLN 119 B 1 ATOM 3729 C CD GLN 119 . . F 3 32.907 54.979 18.422 1 20.53 ? CD GLN 119 B 1 ATOM 3730 O OE1 GLN 119 . . F 3 34.106 54.935 18.692 1 28.26 ? OE1 GLN 119 B 1 ATOM 3731 N NE2 GLN 119 . . F 3 31.989 55.071 19.352 1 29.92 ? NE2 GLN 119 B 1 ATOM 3732 N N MET 120 . . F 3 29.182 55.597 14.161 1 25.81 ? N MET 120 B 1 ATOM 3733 C CA MET 120 . . F 3 28.81 55.369 12.771 1 24 ? CA MET 120 B 1 ATOM 3734 C C MET 120 . . F 3 28.535 56.67 12.01 1 22.19 ? C MET 120 B 1 ATOM 3735 O O MET 120 . . F 3 28.673 56.734 10.797 1 30.05 ? O MET 120 B 1 ATOM 3736 C CB MET 120 . . F 3 27.564 54.493 12.688 1 18.75 ? CB MET 120 B 1 ATOM 3737 C CG MET 120 . . F 3 27.719 53.14 13.321 1 14.42 ? CG MET 120 B 1 ATOM 3738 S SD MET 120 . . F 3 26.207 52.193 13.016 1 21.76 ? SD MET 120 B 1 ATOM 3739 C CE MET 120 . . F 3 25.128 53.111 14.061 1 18.57 ? CE MET 120 B 1 ATOM 3740 N N ALA 121 . . F 3 28.129 57.7 12.726 1 14.97 ? N ALA 121 B 1 ATOM 3741 C CA ALA 121 . . F 3 27.829 58.977 12.127 1 13.16 ? CA ALA 121 B 1 ATOM 3742 C C ALA 121 . . F 3 29.076 59.622 11.592 1 15.04 ? C ALA 121 B 1 ATOM 3743 O O ALA 121 . . F 3 29.053 60.12 10.47 1 25.68 ? O ALA 121 B 1 ATOM 3744 C CB ALA 121 . . F 3 27.195 59.893 13.14 1 30.92 ? CB ALA 121 B 1 ATOM 3745 N N ARG 122 . . F 3 30.176 59.625 12.319 1 6 ? N ARG 122 B 1 ATOM 3746 C CA ARG 122 . . F 3 31.26 60.284 11.666 1 12.43 ? CA ARG 122 B 1 ATOM 3747 C C ARG 122 . . F 3 31.847 59.419 10.595 1 21.97 ? C ARG 122 B 1 ATOM 3748 O O ARG 122 . . F 3 32.39 59.942 9.596 1 32.36 ? O ARG 122 B 1 ATOM 3749 C CB ARG 122 . . F 3 32.334 60.698 12.668 1 15.11 ? CB ARG 122 B 1 ATOM 3750 C CG ARG 122 . . F 3 31.812 61.893 13.549 1 32.79 ? CG ARG 122 B 1 ATOM 3751 C CD ARG 122 . . F 3 30.726 62.871 12.887 1 34.68 ? CD ARG 122 B 1 ATOM 3752 N NE ARG 122 . . F 3 31.056 63.57 11.623 1 40.65 ? NE ARG 122 B 1 ATOM 3753 C CZ ARG 122 . . F 3 30.204 64.329 10.91 1 35.47 ? CZ ARG 122 B 1 ATOM 3754 N NH1 ARG 122 . . F 3 28.954 64.524 11.289 1 35.14 ? NH1 ARG 122 B 1 ATOM 3755 N NH2 ARG 122 . . F 3 30.587 64.922 9.795 1 36.21 ? NH2 ARG 122 B 1 ATOM 3756 N N ARG 123 . . F 3 31.721 58.102 10.752 1 31.72 ? N ARG 123 B 1 ATOM 3757 C CA ARG 123 . . F 3 32.241 57.213 9.707 1 28.48 ? CA ARG 123 B 1 ATOM 3758 C C ARG 123 . . F 3 31.423 57.307 8.437 1 22.27 ? C ARG 123 B 1 ATOM 3759 O O ARG 123 . . F 3 31.967 57.063 7.392 1 18.23 ? O ARG 123 B 1 ATOM 3760 C CB ARG 123 . . F 3 32.245 55.759 10.162 1 22.47 ? CB ARG 123 B 1 ATOM 3761 C CG ARG 123 . . F 3 33.297 55.49 11.184 1 20.81 ? CG ARG 123 B 1 ATOM 3762 C CD ARG 123 . . F 3 32.973 54.2 11.837 1 20.58 ? CD ARG 123 B 1 ATOM 3763 N NE ARG 123 . . F 3 33.871 53.904 12.936 1 21.43 ? NE ARG 123 B 1 ATOM 3764 C CZ ARG 123 . . F 3 33.573 53.029 13.89 1 21.5 ? CZ ARG 123 B 1 ATOM 3765 N NH1 ARG 123 . . F 3 32.408 52.379 13.885 1 17.9 ? NH1 ARG 123 B 1 ATOM 3766 N NH2 ARG 123 . . F 3 34.455 52.779 14.828 1 19.75 ? NH2 ARG 123 B 1 ATOM 3767 N N LEU 124 . . F 3 30.137 57.636 8.492 1 12.68 ? N LEU 124 B 1 ATOM 3768 C CA LEU 124 . . F 3 29.429 57.745 7.231 1 9.16 ? CA LEU 124 B 1 ATOM 3769 C C LEU 124 . . F 3 29.859 59.048 6.586 1 14.29 ? C LEU 124 B 1 ATOM 3770 O O LEU 124 . . F 3 29.702 59.226 5.394 1 20.26 ? O LEU 124 B 1 ATOM 3771 C CB LEU 124 . . F 3 27.903 57.731 7.445 1 10.6 ? CB LEU 124 B 1 ATOM 3772 C CG LEU 124 . . F 3 26.979 57.641 6.209 1 20.56 ? CG LEU 124 B 1 ATOM 3773 C CD1 LEU 124 . . F 3 25.547 57.18 6.558 1 17.46 ? CD1 LEU 124 B 1 ATOM 3774 C CD2 LEU 124 . . F 3 26.898 59.032 5.612 1 28.61 ? CD2 LEU 124 B 1 ATOM 3775 N N GLN 125 . . F 3 30.432 59.97 7.36 1 18.57 ? N GLN 125 B 1 ATOM 3776 C CA GLN 125 . . F 3 30.872 61.227 6.759 1 20.3 ? CA GLN 125 B 1 ATOM 3777 C C GLN 125 . . F 3 32.277 61.071 6.209 1 16.47 ? C GLN 125 B 1 ATOM 3778 O O GLN 125 . . F 3 32.545 61.484 5.08 1 24.07 ? O GLN 125 B 1 ATOM 3779 C CB GLN 125 . . F 3 30.843 62.376 7.787 1 19.67 ? CB GLN 125 B 1 ATOM 3780 C CG GLN 125 . . F 3 30.854 63.805 7.135 1 37.57 ? CG GLN 125 B 1 ATOM 3781 C CD GLN 125 . . F 3 32.149 64.214 6.38 1 39.27 ? CD GLN 125 B 1 ATOM 3782 O OE1 GLN 125 . . F 3 32.143 64.407 5.158 1 49.89 ? OE1 GLN 125 B 1 ATOM 3783 N NE2 GLN 125 . . F 3 33.246 64.361 7.114 1 35.42 ? NE2 GLN 125 B 1 ATOM 3784 N N VAL 126 . . F 3 33.175 60.504 7 1 6 ? N VAL 126 B 1 ATOM 3785 C CA VAL 126 . . F 3 34.537 60.277 6.538 1 8.95 ? CA VAL 126 B 1 ATOM 3786 C C VAL 126 . . F 3 34.529 59.417 5.202 1 15.59 ? C VAL 126 B 1 ATOM 3787 O O VAL 126 . . F 3 35.297 59.712 4.276 1 20 ? O VAL 126 B 1 ATOM 3788 C CB VAL 126 . . F 3 35.38 59.55 7.721 1 8.3 ? CB VAL 126 B 1 ATOM 3789 C CG1 VAL 126 . . F 3 34.905 58.18 7.894 1 15.07 ? CG1 VAL 126 B 1 ATOM 3790 C CG2 VAL 126 . . F 3 36.873 59.493 7.417 1 7.72 ? CG2 VAL 126 B 1 ATOM 3791 N N THR 127 . . F 3 33.644 58.404 5.088 1 19.23 ? N THR 127 B 1 ATOM 3792 C CA THR 127 . . F 3 33.524 57.507 3.918 1 15.4 ? CA THR 127 B 1 ATOM 3793 C C THR 127 . . F 3 32.979 58.201 2.645 1 16.94 ? C THR 127 B 1 ATOM 3794 O O THR 127 . . F 3 33.559 58.063 1.576 1 19.91 ? O THR 127 B 1 ATOM 3795 C CB THR 127 . . F 3 32.61 56.314 4.253 1 24.38 ? CB THR 127 B 1 ATOM 3796 O OG1 THR 127 . . F 3 33.053 55.68 5.45 1 31.04 ? OG1 THR 127 B 1 ATOM 3797 C CG2 THR 127 . . F 3 32.682 55.284 3.172 1 23.17 ? CG2 THR 127 B 1 ATOM 3798 N N SER 128 . . F 3 31.845 58.894 2.75 1 10.8 ? N SER 128 B 1 ATOM 3799 C CA SER 128 . . F 3 31.315 59.674 1.655 1 7.58 ? CA SER 128 B 1 ATOM 3800 C C SER 128 . . F 3 32.423 60.618 1.07 1 12.15 ? C SER 128 B 1 ATOM 3801 O O SER 128 . . F 3 32.607 60.72 -0.158 1 8.04 ? O SER 128 B 1 ATOM 3802 C CB SER 128 . . F 3 30.15 60.476 2.167 1 7.96 ? CB SER 128 B 1 ATOM 3803 O OG SER 128 . . F 3 29.043 59.65 2.485 1 6 ? OG SER 128 B 1 ATOM 3804 N N GLU 129 . . F 3 33.206 61.266 1.927 1 11.45 ? N GLU 129 B 1 ATOM 3805 C CA GLU 129 . . F 3 34.292 62.12 1.433 1 11.66 ? CA GLU 129 B 1 ATOM 3806 C C GLU 129 . . F 3 35.148 61.257 0.502 1 11.95 ? C GLU 129 B 1 ATOM 3807 O O GLU 129 . . F 3 35.29 61.536 -0.678 1 24.96 ? O GLU 129 B 1 ATOM 3808 C CB GLU 129 . . F 3 35.167 62.635 2.591 1 6 ? CB GLU 129 B 1 ATOM 3809 C CG GLU 129 . . F 3 35.61 64.074 2.373 1 23 ? CG GLU 129 B 1 ATOM 3810 C CD GLU 129 . . F 3 36.908 64.446 3.091 1 20.21 ? CD GLU 129 B 1 ATOM 3811 O OE1 GLU 129 . . F 3 36.893 64.789 4.286 1 31.85 ? OE1 GLU 129 B 1 ATOM 3812 O OE2 GLU 129 . . F 3 37.975 64.394 2.452 1 27.65 ? OE2 GLU 129 B 1 ATOM 3813 N N LYS 130 . . F 3 35.689 60.177 1.048 1 16.14 ? N LYS 130 B 1 ATOM 3814 C CA LYS 130 . . F 3 36.5 59.203 0.321 1 14.93 ? CA LYS 130 B 1 ATOM 3815 C C LYS 130 . . F 3 35.835 58.836 -1.036 1 14.28 ? C LYS 130 B 1 ATOM 3816 O O LYS 130 . . F 3 36.557 58.632 -2.001 1 11.83 ? O LYS 130 B 1 ATOM 3817 C CB LYS 130 . . F 3 36.679 57.962 1.231 1 16.37 ? CB LYS 130 B 1 ATOM 3818 C CG LYS 130 . . F 3 37.362 56.738 0.607 1 19.85 ? CG LYS 130 B 1 ATOM 3819 C CD LYS 130 . . F 3 38.604 56.245 1.372 1 21.79 ? CD LYS 130 B 1 ATOM 3820 C CE LYS 130 . . F 3 39.044 54.827 0.869 1 21.85 ? CE LYS 130 B 1 ATOM 3821 N NZ LYS 130 . . F 3 40.374 54.326 1.362 1 21.02 ? NZ LYS 130 B 1 ATOM 3822 N N VAL 131 . . F 3 34.504 58.722 -1.147 1 6 ? N VAL 131 B 1 ATOM 3823 C CA VAL 131 . . F 3 33.939 58.472 -2.47 1 11.08 ? CA VAL 131 B 1 ATOM 3824 C C VAL 131 . . F 3 34.271 59.69 -3.361 1 10.79 ? C VAL 131 B 1 ATOM 3825 O O VAL 131 . . F 3 34.871 59.55 -4.417 1 20.71 ? O VAL 131 B 1 ATOM 3826 C CB VAL 131 . . F 3 32.384 58.3 -2.432 1 16.43 ? CB VAL 131 B 1 ATOM 3827 C CG1 VAL 131 . . F 3 31.804 58.196 -3.843 1 6 ? CG1 VAL 131 B 1 ATOM 3828 C CG2 VAL 131 . . F 3 32.042 57.038 -1.676 1 22.52 ? CG2 VAL 131 B 1 ATOM 3829 N N GLY 132 . . F 3 33.937 60.888 -2.902 1 12.82 ? N GLY 132 B 1 ATOM 3830 C CA GLY 132 . . F 3 34.188 62.114 -3.661 1 15.93 ? CA GLY 132 B 1 ATOM 3831 C C GLY 132 . . F 3 35.634 62.332 -4.073 1 17.35 ? C GLY 132 B 1 ATOM 3832 O O GLY 132 . . F 3 35.883 62.873 -5.145 1 25.45 ? O GLY 132 B 1 ATOM 3833 N N ASN 133 . . F 3 36.597 61.971 -3.24 1 6 ? N ASN 133 B 1 ATOM 3834 C CA ASN 133 . . F 3 37.972 62.101 -3.636 1 6 ? CA ASN 133 B 1 ATOM 3835 C C ASN 133 . . F 3 38.319 61.114 -4.754 1 10.86 ? C ASN 133 B 1 ATOM 3836 O O ASN 133 . . F 3 39.092 61.416 -5.648 1 26.23 ? O ASN 133 B 1 ATOM 3837 C CB ASN 133 . . F 3 38.888 61.825 -2.467 1 15.42 ? CB ASN 133 B 1 ATOM 3838 C CG ASN 133 . . F 3 38.73 62.82 -1.357 1 25.45 ? CG ASN 133 B 1 ATOM 3839 O OD1 ASN 133 . . F 3 37.754 63.59 -1.328 1 34.73 ? OD1 ASN 133 B 1 ATOM 3840 N ND2 ASN 133 . . F 3 39.691 62.82 -0.424 1 20.65 ? ND2 ASN 133 B 1 ATOM 3841 N N LEU 134 . . F 3 37.789 59.904 -4.678 1 14.24 ? N LEU 134 B 1 ATOM 3842 C CA LEU 134 . . F 3 38.072 58.891 -5.658 1 8.73 ? CA LEU 134 B 1 ATOM 3843 C C LEU 134 . . F 3 37.54 59.307 -6.984 1 15.86 ? C LEU 134 B 1 ATOM 3844 O O LEU 134 . . F 3 38.081 58.944 -8.014 1 17.35 ? O LEU 134 B 1 ATOM 3845 C CB LEU 134 . . F 3 37.429 57.578 -5.255 1 17.51 ? CB LEU 134 B 1 ATOM 3846 C CG LEU 134 . . F 3 38.083 56.84 -4.1 1 8.07 ? CG LEU 134 B 1 ATOM 3847 C CD1 LEU 134 . . F 3 37.243 55.649 -3.672 1 11.18 ? CD1 LEU 134 B 1 ATOM 3848 C CD2 LEU 134 . . F 3 39.427 56.402 -4.546 1 12.76 ? CD2 LEU 134 B 1 ATOM 3849 N N ALA 135 . . F 3 36.486 60.101 -6.965 1 6.03 ? N ALA 135 B 1 ATOM 3850 C CA ALA 135 . . F 3 35.852 60.491 -8.198 1 12.61 ? CA ALA 135 B 1 ATOM 3851 C C ALA 135 . . F 3 36.146 61.897 -8.755 1 14.83 ? C ALA 135 B 1 ATOM 3852 O O ALA 135 . . F 3 35.803 62.15 -9.922 1 11.33 ? O ALA 135 B 1 ATOM 3853 C CB ALA 135 . . F 3 34.377 60.337 -8.022 1 12.38 ? CB ALA 135 B 1 ATOM 3854 N N PHE 136 . . F 3 36.716 62.801 -7.957 1 11.8 ? N PHE 136 B 1 ATOM 3855 C CA PHE 136 . . F 3 36.961 64.184 -8.384 1 18.03 ? CA PHE 136 B 1 ATOM 3856 C C PHE 136 . . F 3 38.46 64.559 -8.507 1 20.12 ? C PHE 136 B 1 ATOM 3857 O O PHE 136 . . F 3 38.845 65.383 -9.34 1 26.36 ? O PHE 136 B 1 ATOM 3858 C CB PHE 136 . . F 3 36.297 65.172 -7.39 1 10.56 ? CB PHE 136 B 1 ATOM 3859 C CG PHE 136 . . F 3 34.769 65.186 -7.404 1 19.16 ? CG PHE 136 B 1 ATOM 3860 C CD1 PHE 136 . . F 3 34.038 64.808 -8.531 1 15.55 ? CD1 PHE 136 B 1 ATOM 3861 C CD2 PHE 136 . . F 3 34.069 65.603 -6.278 1 8.01 ? CD2 PHE 136 B 1 ATOM 3862 C CE1 PHE 136 . . F 3 32.633 64.847 -8.532 1 21.46 ? CE1 PHE 136 B 1 ATOM 3863 C CE2 PHE 136 . . F 3 32.7 65.641 -6.278 1 16.09 ? CE2 PHE 136 B 1 ATOM 3864 C CZ PHE 136 . . F 3 31.968 65.261 -7.416 1 15.36 ? CZ PHE 136 B 1 ATOM 3865 N N LEU 137 . . F 3 39.276 63.989 -7.634 1 12.22 ? N LEU 137 B 1 ATOM 3866 C CA LEU 137 . . F 3 40.702 64.241 -7.543 1 15.52 ? CA LEU 137 B 1 ATOM 3867 C C LEU 137 . . F 3 41.508 63.185 -8.305 1 18.41 ? C LEU 137 B 1 ATOM 3868 O O LEU 137 . . F 3 41.146 62.006 -8.312 1 23.05 ? O LEU 137 B 1 ATOM 3869 C CB LEU 137 . . F 3 41.104 64.244 -6.055 1 18 ? CB LEU 137 B 1 ATOM 3870 C CG LEU 137 . . F 3 40.643 65.305 -5.042 1 13.34 ? CG LEU 137 B 1 ATOM 3871 C CD1 LEU 137 . . F 3 39.145 65.354 -4.903 1 20.49 ? CD1 LEU 137 B 1 ATOM 3872 C CD2 LEU 137 . . F 3 41.215 64.948 -3.727 1 16.84 ? CD2 LEU 137 B 1 ATOM 3873 N N ASP 138 . . F 3 42.584 63.577 -8.97 1 22.68 ? N ASP 138 B 1 ATOM 3874 C CA ASP 138 . . F 3 43.387 62.577 -9.636 1 22.09 ? CA ASP 138 B 1 ATOM 3875 C C ASP 138 . . F 3 44.246 61.97 -8.544 1 25.28 ? C ASP 138 B 1 ATOM 3876 O O ASP 138 . . F 3 44.199 62.453 -7.414 1 36.18 ? O ASP 138 B 1 ATOM 3877 C CB ASP 138 . . F 3 44.219 63.25 -10.731 1 28.7 ? CB ASP 138 B 1 ATOM 3878 C CG ASP 138 . . F 3 45.076 64.429 -10.232 1 37.04 ? CG ASP 138 B 1 ATOM 3879 O OD1 ASP 138 . . F 3 45.119 64.716 -8.994 1 34.49 ? OD1 ASP 138 B 1 ATOM 3880 O OD2 ASP 138 . . F 3 45.714 65.068 -11.122 1 29.88 ? OD2 ASP 138 B 1 ATOM 3881 N N VAL 139 . . F 3 45.057 60.958 -8.811 1 24.71 ? N VAL 139 B 1 ATOM 3882 C CA VAL 139 . . F 3 45.8 60.372 -7.694 1 21.17 ? CA VAL 139 B 1 ATOM 3883 C C VAL 139 . . F 3 46.641 61.35 -6.907 1 19.93 ? C VAL 139 B 1 ATOM 3884 O O VAL 139 . . F 3 46.61 61.356 -5.677 1 24.54 ? O VAL 139 B 1 ATOM 3885 C CB VAL 139 . . F 3 46.744 59.261 -8.151 1 17.54 ? CB VAL 139 B 1 ATOM 3886 C CG1 VAL 139 . . F 3 47.612 59.765 -9.247 1 20.87 ? CG1 VAL 139 B 1 ATOM 3887 C CG2 VAL 139 . . F 3 47.635 58.818 -6.997 1 21.72 ? CG2 VAL 139 B 1 ATOM 3888 N N THR 140 . . F 3 47.378 62.182 -7.606 1 15.47 ? N THR 140 B 1 ATOM 3889 C CA THR 140 . . F 3 48.29 63.094 -6.948 1 23.09 ? CA THR 140 B 1 ATOM 3890 C C THR 140 . . F 3 47.601 63.827 -5.83 1 23.55 ? C THR 140 B 1 ATOM 3891 O O THR 140 . . F 3 48.171 64.024 -4.763 1 32.52 ? O THR 140 B 1 ATOM 3892 C CB THR 140 . . F 3 48.83 64.122 -7.93 1 36.35 ? CB THR 140 B 1 ATOM 3893 O OG1 THR 140 . . F 3 49.309 63.447 -9.099 1 49.26 ? OG1 THR 140 B 1 ATOM 3894 C CG2 THR 140 . . F 3 49.975 64.901 -7.312 1 37.86 ? CG2 THR 140 B 1 ATOM 3895 N N GLY 141 . . F 3 46.35 64.191 -6.075 1 28.77 ? N GLY 141 B 1 ATOM 3896 C CA GLY 141 . . F 3 45.581 64.957 -5.103 1 31.58 ? CA GLY 141 B 1 ATOM 3897 C C GLY 141 . . F 3 45.141 64.13 -3.924 1 31.19 ? C GLY 141 B 1 ATOM 3898 O O GLY 141 . . F 3 45.248 64.56 -2.763 1 37.76 ? O GLY 141 B 1 ATOM 3899 N N ARG 142 . . F 3 44.603 62.956 -4.223 1 31.85 ? N ARG 142 B 1 ATOM 3900 C CA ARG 142 . . F 3 44.211 62.081 -3.157 1 25.46 ? CA ARG 142 B 1 ATOM 3901 C C ARG 142 . . F 3 45.45 61.869 -2.261 1 25.68 ? C ARG 142 B 1 ATOM 3902 O O ARG 142 . . F 3 45.363 62.027 -1.069 1 27.72 ? O ARG 142 B 1 ATOM 3903 C CB ARG 142 . . F 3 43.722 60.763 -3.742 1 22.37 ? CB ARG 142 B 1 ATOM 3904 C CG ARG 142 . . F 3 42.5 60.883 -4.651 1 26.83 ? CG ARG 142 B 1 ATOM 3905 C CD ARG 142 . . F 3 41.977 59.512 -5.169 1 23.63 ? CD ARG 142 B 1 ATOM 3906 N NE ARG 142 . . F 3 42.94 58.803 -6.021 1 25.58 ? NE ARG 142 B 1 ATOM 3907 C CZ ARG 142 . . F 3 42.659 57.742 -6.776 1 26.34 ? CZ ARG 142 B 1 ATOM 3908 N NH1 ARG 142 . . F 3 41.441 57.241 -6.792 1 34.31 ? NH1 ARG 142 B 1 ATOM 3909 N NH2 ARG 142 . . F 3 43.585 57.196 -7.543 1 19.41 ? NH2 ARG 142 B 1 ATOM 3910 N N ILE 143 . . F 3 46.626 61.591 -2.804 1 26.2 ? N ILE 143 B 1 ATOM 3911 C CA ILE 143 . . F 3 47.767 61.371 -1.927 1 22.59 ? CA ILE 143 B 1 ATOM 3912 C C ILE 143 . . F 3 48.079 62.556 -1.008 1 26.27 ? C ILE 143 B 1 ATOM 3913 O O ILE 143 . . F 3 48.538 62.353 0.115 1 26.91 ? O ILE 143 B 1 ATOM 3914 C CB ILE 143 . . F 3 49.051 61.046 -2.743 1 22.51 ? CB ILE 143 B 1 ATOM 3915 C CG1 ILE 143 . . F 3 48.902 59.687 -3.421 1 15.96 ? CG1 ILE 143 B 1 ATOM 3916 C CG2 ILE 143 . . F 3 50.274 60.991 -1.812 1 22.73 ? CG2 ILE 143 B 1 ATOM 3917 C CD1 ILE 143 . . F 3 50.195 59.206 -4.005 1 22.99 ? CD1 ILE 143 B 1 ATOM 3918 N N ALA 144 . . F 3 47.855 63.789 -1.445 1 26.86 ? N ALA 144 B 1 ATOM 3919 C CA ALA 144 . . F 3 48.167 64.906 -0.564 1 30.91 ? CA ALA 144 B 1 ATOM 3920 C C ALA 144 . . F 3 47.135 65.015 0.571 1 33.44 ? C ALA 144 B 1 ATOM 3921 O O ALA 144 . . F 3 47.458 65.51 1.658 1 31.27 ? O ALA 144 B 1 ATOM 3922 C CB ALA 144 . . F 3 48.207 66.195 -1.368 1 31.26 ? CB ALA 144 B 1 ATOM 3923 N N GLN 145 . . F 3 45.893 64.597 0.321 1 26 ? N GLN 145 B 1 ATOM 3924 C CA GLN 145 . . F 3 44.905 64.565 1.39 1 28.49 ? CA GLN 145 B 1 ATOM 3925 C C GLN 145 . . F 3 45.285 63.446 2.373 1 32.2 ? C GLN 145 B 1 ATOM 3926 O O GLN 145 . . F 3 45.2 63.601 3.6 1 35.21 ? O GLN 145 B 1 ATOM 3927 C CB GLN 145 . . F 3 43.509 64.298 0.828 1 33.11 ? CB GLN 145 B 1 ATOM 3928 C CG GLN 145 . . F 3 42.873 65.53 0.117 1 39.62 ? CG GLN 145 B 1 ATOM 3929 C CD GLN 145 . . F 3 41.639 66.075 0.844 1 39.15 ? CD GLN 145 B 1 ATOM 3930 O OE1 GLN 145 . . F 3 41.691 66.411 2.036 1 35.62 ? OE1 GLN 145 B 1 ATOM 3931 N NE2 GLN 145 . . F 3 40.515 66.15 0.123 1 48.64 ? NE2 GLN 145 B 1 ATOM 3932 N N THR 146 . . F 3 45.706 62.307 1.838 1 31.18 ? N THR 146 B 1 ATOM 3933 C CA THR 146 . . F 3 46.137 61.186 2.663 1 25.08 ? CA THR 146 B 1 ATOM 3934 C C THR 146 . . F 3 47.327 61.604 3.537 1 24.65 ? C THR 146 B 1 ATOM 3935 O O THR 146 . . F 3 47.277 61.392 4.75 1 22.06 ? O THR 146 B 1 ATOM 3936 C CB THR 146 . . F 3 46.5 60.021 1.735 1 16.96 ? CB THR 146 B 1 ATOM 3937 O OG1 THR 146 . . F 3 45.279 59.522 1.188 1 14.17 ? OG1 THR 146 B 1 ATOM 3938 C CG2 THR 146 . . F 3 47.273 58.931 2.452 1 24.2 ? CG2 THR 146 B 1 ATOM 3939 N N LEU 147 . . F 3 48.358 62.221 2.936 1 21.29 ? N LEU 147 B 1 ATOM 3940 C CA LEU 147 . . F 3 49.525 62.693 3.678 1 23.74 ? CA LEU 147 B 1 ATOM 3941 C C LEU 147 . . F 3 49.137 63.771 4.687 1 26.49 ? C LEU 147 B 1 ATOM 3942 O O LEU 147 . . F 3 49.794 63.955 5.719 1 32.72 ? O LEU 147 B 1 ATOM 3943 C CB LEU 147 . . F 3 50.582 63.227 2.706 1 30.23 ? CB LEU 147 B 1 ATOM 3944 C CG LEU 147 . . F 3 51.07 62.103 1.774 1 32.85 ? CG LEU 147 B 1 ATOM 3945 C CD1 LEU 147 . . F 3 52.528 62.339 1.401 1 25.47 ? CD1 LEU 147 B 1 ATOM 3946 C CD2 LEU 147 . . F 3 50.994 60.76 2.493 1 31.35 ? CD2 LEU 147 B 1 ATOM 3947 N N LEU 148 . . F 3 48.045 64.58 4.591 1 30.37 ? N LEU 148 B 1 ATOM 3948 C CA LEU 148 . . F 3 47.562 65.608 5.485 1 33.47 ? CA LEU 148 B 1 ATOM 3949 C C LEU 148 . . F 3 46.823 64.85 6.61 1 30.49 ? C LEU 148 B 1 ATOM 3950 O O LEU 148 . . F 3 47.376 64.706 7.697 1 29.91 ? O LEU 148 B 1 ATOM 3951 C CB LEU 148 . . F 3 46.619 66.555 4.722 1 35.58 ? CB LEU 148 B 1 ATOM 3952 C CG LEU 148 . . F 3 47.059 68.031 4.696 1 43.84 ? CG LEU 148 B 1 ATOM 3953 C CD1 LEU 148 . . F 3 48.463 68.129 4.098 1 43.67 ? CD1 LEU 148 B 1 ATOM 3954 C CD2 LEU 148 . . F 3 46.048 68.862 3.895 1 37.67 ? CD2 LEU 148 B 1 ATOM 3955 N N ASN 149 . . F 3 45.649 64.28 6.298 1 29.34 ? N ASN 149 B 1 ATOM 3956 C CA ASN 149 . . F 3 44.803 63.477 7.202 1 30.43 ? CA ASN 149 B 1 ATOM 3957 C C ASN 149 . . F 3 45.559 62.391 7.989 1 36.59 ? C ASN 149 B 1 ATOM 3958 O O ASN 149 . . F 3 45.274 62.183 9.182 1 44.05 ? O ASN 149 B 1 ATOM 3959 C CB ASN 149 . . F 3 43.657 62.803 6.404 1 43.77 ? CB ASN 149 B 1 ATOM 3960 C CG ASN 149 . . F 3 42.532 63.796 5.972 1 50.5 ? CG ASN 149 B 1 ATOM 3961 O OD1 ASN 149 . . F 3 41.773 64.313 6.807 1 54.81 ? OD1 ASN 149 B 1 ATOM 3962 N ND2 ASN 149 . . F 3 42.42 64.045 4.665 1 44.07 ? ND2 ASN 149 B 1 ATOM 3963 N N LEU 150 . . F 3 46.5 61.686 7.368 1 28.2 ? N LEU 150 B 1 ATOM 3964 C CA LEU 150 . . F 3 47.252 60.701 8.124 1 29 ? CA LEU 150 B 1 ATOM 3965 C C LEU 150 . . F 3 48.101 61.383 9.16 1 30.94 ? C LEU 150 B 1 ATOM 3966 O O LEU 150 . . F 3 48.02 61.119 10.362 1 33.3 ? O LEU 150 B 1 ATOM 3967 C CB LEU 150 . . F 3 48.197 59.9 7.237 1 30.48 ? CB LEU 150 B 1 ATOM 3968 C CG LEU 150 . . F 3 47.712 58.822 6.268 1 32.55 ? CG LEU 150 B 1 ATOM 3969 C CD1 LEU 150 . . F 3 48.86 58.436 5.328 1 25.04 ? CD1 LEU 150 B 1 ATOM 3970 C CD2 LEU 150 . . F 3 47.206 57.619 7.068 1 33.4 ? CD2 LEU 150 B 1 ATOM 3971 N N ALA 151 . . F 3 48.945 62.26 8.64 1 35.89 ? N ALA 151 B 1 ATOM 3972 C CA ALA 151 . . F 3 49.911 62.994 9.425 1 38.49 ? CA ALA 151 B 1 ATOM 3973 C C ALA 151 . . F 3 49.263 63.982 10.393 1 38.55 ? C ALA 151 B 1 ATOM 3974 O O ALA 151 . . F 3 49.517 65.171 10.334 1 35.91 ? O ALA 151 B 1 ATOM 3975 C CB ALA 151 . . F 3 50.849 63.716 8.469 1 37.11 ? CB ALA 151 B 1 ATOM 3976 N N LYS 152 . . F 3 48.456 63.474 11.311 1 39.55 ? N LYS 152 B 1 ATOM 3977 C CA LYS 152 . . F 3 47.762 64.29 12.31 1 39.82 ? CA LYS 152 B 1 ATOM 3978 C C LYS 152 . . F 3 47.097 63.343 13.328 1 45.4 ? C LYS 152 B 1 ATOM 3979 O O LYS 152 . . F 3 47.347 63.475 14.534 1 50.61 ? O LYS 152 B 1 ATOM 3980 C CB LYS 152 . . F 3 46.696 65.171 11.637 1 44.12 ? CB LYS 152 B 1 ATOM 3981 C CG LYS 152 . . F 3 45.904 66.075 12.594 1 48.42 ? CG LYS 152 B 1 ATOM 3982 C CD LYS 152 . . F 3 44.689 66.68 11.891 1 51.82 ? CD LYS 152 B 1 ATOM 3983 C CE LYS 152 . . F 3 43.669 67.278 12.877 1 52.07 ? CE LYS 152 B 1 ATOM 3984 N NZ LYS 152 . . F 3 44.139 68.422 13.702 1 40.63 ? NZ LYS 152 B 1 ATOM 3985 N N GLN 153 . . F 3 46.273 62.4 12.85 1 45.18 ? N GLN 153 B 1 ATOM 3986 C CA GLN 153 . . F 3 45.621 61.377 13.69 1 44.36 ? CA GLN 153 B 1 ATOM 3987 C C GLN 153 . . F 3 46.688 60.682 14.582 1 46.16 ? C GLN 153 B 1 ATOM 3988 O O GLN 153 . . F 3 47.806 60.444 14.116 1 51.06 ? O GLN 153 B 1 ATOM 3989 C CB GLN 153 . . F 3 44.957 60.339 12.782 1 45.12 ? CB GLN 153 B 1 ATOM 3990 C CG GLN 153 . . F 3 44.263 59.139 13.463 1 44.46 ? CG GLN 153 B 1 ATOM 3991 C CD GLN 153 . . F 3 43.84 58.04 12.459 1 42.69 ? CD GLN 153 B 1 ATOM 3992 O OE1 GLN 153 . . F 3 44.689 57.485 11.756 1 36.97 ? OE1 GLN 153 B 1 ATOM 3993 N NE2 GLN 153 . . F 3 42.536 57.732 12.394 1 37 ? NE2 GLN 153 B 1 ATOM 3994 N N PRO 154 . . F 3 46.375 60.349 15.856 1 44.48 ? N PRO 154 B 1 ATOM 3995 C CA PRO 154 . . F 3 47.33 59.796 16.833 1 45.29 ? CA PRO 154 B 1 ATOM 3996 C C PRO 154 . . F 3 48.086 58.512 16.433 1 48.4 ? C PRO 154 B 1 ATOM 3997 O O PRO 154 . . F 3 47.643 57.383 16.624 1 51.99 ? O PRO 154 B 1 ATOM 3998 C CB PRO 154 . . F 3 46.486 59.655 18.092 1 50.13 ? CB PRO 154 B 1 ATOM 3999 C CG PRO 154 . . F 3 45.624 60.875 18 1 55 ? CG PRO 154 B 1 ATOM 4000 C CD PRO 154 . . F 3 45.092 60.628 16.568 1 47.81 ? CD PRO 154 B 1 ATOM 4001 N N ASP 155 . . F 3 49.271 58.836 15.919 1 47.86 ? N ASP 155 B 1 ATOM 4002 C CA ASP 155 . . F 3 50.307 57.924 15.422 1 48.66 ? CA ASP 155 B 1 ATOM 4003 C C ASP 155 . . F 3 51.511 58.767 15.104 1 49.94 ? C ASP 155 B 1 ATOM 4004 O O ASP 155 . . F 3 52.688 58.38 15.158 1 45.02 ? O ASP 155 B 1 ATOM 4005 C CB ASP 155 . . F 3 49.861 57.155 14.123 1 55 ? CB ASP 155 B 1 ATOM 4006 C CG ASP 155 . . F 3 50.571 57.591 12.799 1 54.97 ? CG ASP 155 B 1 ATOM 4007 O OD1 ASP 155 . . F 3 51.786 57.298 12.542 1 44.54 ? OD1 ASP 155 B 1 ATOM 4008 O OD2 ASP 155 . . F 3 49.881 58.23 11.96 1 44.54 ? OD2 ASP 155 B 1 ATOM 4009 N N ALA 156 . . F 3 51.065 59.955 14.702 1 54.47 ? N ALA 156 B 1 ATOM 4010 C CA ALA 156 . . F 3 51.808 61.123 14.319 1 55 ? CA ALA 156 B 1 ATOM 4011 C C ALA 156 . . F 3 52.422 61.689 15.583 1 55 ? C ALA 156 B 1 ATOM 4012 O O ALA 156 . . F 3 51.773 61.763 16.654 1 53.46 ? O ALA 156 B 1 ATOM 4013 C CB ALA 156 . . F 3 50.866 62.14 13.676 1 51.25 ? CB ALA 156 B 1 ATOM 4014 N N MET 157 . . F 3 53.699 62.03 15.458 1 55 ? N MET 157 B 1 ATOM 4015 C CA MET 157 . . F 3 54.425 62.628 16.543 1 55 ? CA MET 157 B 1 ATOM 4016 C C MET 157 . . F 3 55.127 63.893 16.017 1 55 ? C MET 157 B 1 ATOM 4017 O O MET 157 . . F 3 55.805 63.932 14.963 1 48.49 ? O MET 157 B 1 ATOM 4018 C CB MET 157 . . F 3 55.408 61.583 17.129 1 53.29 ? CB MET 157 B 1 ATOM 4019 C CG MET 157 . . F 3 56.129 60.751 16.143 1 48.98 ? CG MET 157 B 1 ATOM 4020 S SD MET 157 . . F 3 57.179 61.862 15.329 1 51.78 ? SD MET 157 B 1 ATOM 4021 C CE MET 157 . . F 3 58.818 61.278 16.015 1 52.5 ? CE MET 157 B 1 ATOM 4022 N N THR 158 . . F 3 54.837 64.933 16.804 1 55 ? N THR 158 B 1 ATOM 4023 C CA THR 158 . . F 3 55.202 66.33 16.66 1 53.39 ? CA THR 158 B 1 ATOM 4024 C C THR 158 . . F 3 56.591 66.58 16.122 1 48.24 ? C THR 158 B 1 ATOM 4025 O O THR 158 . . F 3 57.573 66.618 16.859 1 49.13 ? O THR 158 B 1 ATOM 4026 C CB THR 158 . . F 3 55.025 67.036 18.043 1 50.88 ? CB THR 158 B 1 ATOM 4027 O OG1 THR 158 . . F 3 55.915 66.474 19.026 1 55 ? OG1 THR 158 B 1 ATOM 4028 C CG2 THR 158 . . F 3 53.585 66.83 18.536 1 53.52 ? CG2 THR 158 B 1 ATOM 4029 N N HIS 159 . . F 3 56.673 66.718 14.81 1 44.88 ? N HIS 159 B 1 ATOM 4030 C CA HIS 159 . . F 3 57.934 67.045 14.2 1 43.77 ? CA HIS 159 B 1 ATOM 4031 C C HIS 159 . . F 3 58.139 68.524 14.441 1 46.4 ? C HIS 159 B 1 ATOM 4032 O O HIS 159 . . F 3 57.165 69.284 14.555 1 40.91 ? O HIS 159 B 1 ATOM 4033 C CB HIS 159 . . F 3 57.866 66.743 12.726 1 46.27 ? CB HIS 159 B 1 ATOM 4034 C CG HIS 159 . . F 3 59.066 67.176 11.945 1 55 ? CG HIS 159 B 1 ATOM 4035 N ND1 HIS 159 . . F 3 59.009 68.169 10.989 1 53.65 ? ND1 HIS 159 B 1 ATOM 4036 C CD2 HIS 159 . . F 3 60.344 66.723 11.944 1 55 ? CD2 HIS 159 B 1 ATOM 4037 C CE1 HIS 159 . . F 3 60.197 68.309 10.429 1 54.98 ? CE1 HIS 159 B 1 ATOM 4038 N NE2 HIS 159 . . F 3 61.025 67.444 10.99 1 55 ? NE2 HIS 159 B 1 ATOM 4039 N N PRO 160 . . F 3 59.399 68.952 14.55 1 44.57 ? N PRO 160 B 1 ATOM 4040 C CA PRO 160 . . F 3 59.632 70.383 14.673 1 46.27 ? CA PRO 160 B 1 ATOM 4041 C C PRO 160 . . F 3 58.796 71.18 13.693 1 47.62 ? C PRO 160 B 1 ATOM 4042 O O PRO 160 . . F 3 57.881 71.903 14.096 1 42.67 ? O PRO 160 B 1 ATOM 4043 C CB PRO 160 . . F 3 61.154 70.5 14.484 1 49.93 ? CB PRO 160 B 1 ATOM 4044 C CG PRO 160 . . F 3 61.561 69.15 13.85 1 44.48 ? CG PRO 160 B 1 ATOM 4045 C CD PRO 160 . . F 3 60.694 68.242 14.655 1 45.18 ? CD PRO 160 B 1 ATOM 4046 N N ASP 161 . . F 3 59.066 70.972 12.411 1 47.88 ? N ASP 161 B 1 ATOM 4047 C CA ASP 161 . . F 3 58.38 71.698 11.349 1 51.76 ? CA ASP 161 B 1 ATOM 4048 C C ASP 161 . . F 3 57.628 70.797 10.384 1 48.81 ? C ASP 161 B 1 ATOM 4049 O O ASP 161 . . F 3 58.151 70.392 9.354 1 50.04 ? O ASP 161 B 1 ATOM 4050 C CB ASP 161 . . F 3 59.406 72.557 10.585 1 53.23 ? CB ASP 161 B 1 ATOM 4051 C CG ASP 161 . . F 3 60.731 71.835 10.313 1 54.5 ? CG ASP 161 B 1 ATOM 4052 O OD1 ASP 161 . . F 3 61.11 70.922 11.084 1 55 ? OD1 ASP 161 B 1 ATOM 4053 O OD2 ASP 161 . . F 3 61.413 72.204 9.327 1 46.76 ? OD2 ASP 161 B 1 ATOM 4054 N N GLY 162 . . F 3 56.383 70.51 10.753 1 51.92 ? N GLY 162 B 1 ATOM 4055 C CA GLY 162 . . F 3 55.512 69.638 9.978 1 55 ? CA GLY 162 B 1 ATOM 4056 C C GLY 162 . . F 3 55.595 68.232 10.546 1 53.21 ? C GLY 162 B 1 ATOM 4057 O O GLY 162 . . F 3 56.65 67.598 10.457 1 54.57 ? O GLY 162 B 1 ATOM 4058 N N MET 163 . . F 3 54.503 67.717 11.099 1 49.86 ? N MET 163 B 1 ATOM 4059 C CA MET 163 . . F 3 54.551 66.403 11.744 1 52.68 ? CA MET 163 B 1 ATOM 4060 C C MET 163 . . F 3 55.25 65.317 10.867 1 47.7 ? C MET 163 B 1 ATOM 4061 O O MET 163 . . F 3 55.523 65.524 9.678 1 48.63 ? O MET 163 B 1 ATOM 4062 C CB MET 163 . . F 3 53.094 66.005 12.107 1 55 ? CB MET 163 B 1 ATOM 4063 C CG MET 163 . . F 3 52.847 65.613 13.614 1 55 ? CG MET 163 B 1 ATOM 4064 S SD MET 163 . . F 3 51.658 66.625 14.644 1 55 ? SD MET 163 B 1 ATOM 4065 C CE MET 163 . . F 3 50.143 65.568 14.809 1 46.43 ? CE MET 163 B 1 ATOM 4066 N N GLN 164 . . F 3 55.587 64.186 11.483 1 45.05 ? N GLN 164 B 1 ATOM 4067 C CA GLN 164 . . F 3 56.25 63.059 10.807 1 43.95 ? CA GLN 164 B 1 ATOM 4068 C C GLN 164 . . F 3 55.277 61.874 10.714 1 38.8 ? C GLN 164 B 1 ATOM 4069 O O GLN 164 . . F 3 54.162 61.981 11.192 1 38.75 ? O GLN 164 B 1 ATOM 4070 C CB GLN 164 . . F 3 57.496 62.639 11.615 1 48.68 ? CB GLN 164 B 1 ATOM 4071 C CG GLN 164 . . F 3 58.425 61.637 10.902 1 53.71 ? CG GLN 164 B 1 ATOM 4072 C CD GLN 164 . . F 3 59.448 60.94 11.809 1 55 ? CD GLN 164 B 1 ATOM 4073 O OE1 GLN 164 . . F 3 59.585 59.718 11.753 1 55 ? OE1 GLN 164 B 1 ATOM 4074 N NE2 GLN 164 . . F 3 60.168 61.701 12.63 1 54.88 ? NE2 GLN 164 B 1 ATOM 4075 N N ILE 165 . . F 3 55.668 60.766 10.087 1 39.47 ? N ILE 165 B 1 ATOM 4076 C CA ILE 165 . . F 3 54.848 59.541 10.067 1 38.7 ? CA ILE 165 B 1 ATOM 4077 C C ILE 165 . . F 3 55.505 58.363 9.356 1 42.11 ? C ILE 165 B 1 ATOM 4078 O O ILE 165 . . F 3 56.317 58.519 8.432 1 40.68 ? O ILE 165 B 1 ATOM 4079 C CB ILE 165 . . F 3 53.459 59.695 9.359 1 37.04 ? CB ILE 165 B 1 ATOM 4080 C CG1 ILE 165 . . F 3 53.525 60.791 8.302 1 38.07 ? CG1 ILE 165 B 1 ATOM 4081 C CG2 ILE 165 . . F 3 52.397 59.929 10.39 1 31.08 ? CG2 ILE 165 B 1 ATOM 4082 C CD1 ILE 165 . . F 3 52.279 60.817 7.436 1 33.42 ? CD1 ILE 165 B 1 ATOM 4083 N N LYS 166 . . F 3 55.144 57.16 9.798 1 43.75 ? N LYS 166 B 1 ATOM 4084 C CA LYS 166 . . F 3 55.686 55.965 9.17 1 47.5 ? CA LYS 166 B 1 ATOM 4085 C C LYS 166 . . F 3 54.65 55.228 8.317 1 44.84 ? C LYS 166 B 1 ATOM 4086 O O LYS 166 . . F 3 53.716 54.611 8.843 1 50.95 ? O LYS 166 B 1 ATOM 4087 C CB LYS 166 . . F 3 56.245 55.005 10.245 1 47.59 ? CB LYS 166 B 1 ATOM 4088 C CG LYS 166 . . F 3 57.686 55.344 10.697 1 49.51 ? CG LYS 166 B 1 ATOM 4089 C CD LYS 166 . . F 3 58.351 54.263 11.567 1 46.92 ? CD LYS 166 B 1 ATOM 4090 C CE LYS 166 . . F 3 59.844 54.562 11.843 1 45.09 ? CE LYS 166 B 1 ATOM 4091 N NZ LYS 166 . . F 3 60.114 55.861 12.545 1 42.81 ? NZ LYS 166 B 1 ATOM 4092 N N ILE 167 . . F 3 54.787 55.324 6.996 1 42.84 ? N ILE 167 B 1 ATOM 4093 C CA ILE 167 . . F 3 53.883 54.597 6.088 1 37.44 ? CA ILE 167 B 1 ATOM 4094 C C ILE 167 . . F 3 54.693 54.168 4.864 1 33.72 ? C ILE 167 B 1 ATOM 4095 O O ILE 167 . . F 3 55.668 54.814 4.513 1 28.89 ? O ILE 167 B 1 ATOM 4096 C CB ILE 167 . . F 3 52.654 55.497 5.634 1 28.54 ? CB ILE 167 B 1 ATOM 4097 C CG1 ILE 167 . . F 3 51.65 54.67 4.83 1 16.11 ? CG1 ILE 167 B 1 ATOM 4098 C CG2 ILE 167 . . F 3 53.118 56.624 4.818 1 23.25 ? CG2 ILE 167 B 1 ATOM 4099 C CD1 ILE 167 . . F 3 50.659 53.871 5.696 1 18.41 ? CD1 ILE 167 B 1 ATOM 4100 N N THR 168 . . F 3 54.336 53.032 4.283 1 30.38 ? N THR 168 B 1 ATOM 4101 C CA THR 168 . . F 3 55.007 52.518 3.096 1 29.2 ? CA THR 168 B 1 ATOM 4102 C C THR 168 . . F 3 54.283 53.04 1.879 1 28.14 ? C THR 168 B 1 ATOM 4103 O O THR 168 . . F 3 53.057 53.222 1.946 1 29.74 ? O THR 168 B 1 ATOM 4104 C CB THR 168 . . F 3 54.975 50.942 3.031 1 34.9 ? CB THR 168 B 1 ATOM 4105 O OG1 THR 168 . . F 3 53.696 50.484 3.52 1 38.08 ? OG1 THR 168 B 1 ATOM 4106 C CG2 THR 168 . . F 3 56.127 50.314 3.84 1 31.41 ? CG2 THR 168 B 1 ATOM 4107 N N ARG 169 . . F 3 54.996 53.268 0.773 1 18.87 ? N ARG 169 B 1 ATOM 4108 C CA ARG 169 . . F 3 54.295 53.668 -0.445 1 15.33 ? CA ARG 169 B 1 ATOM 4109 C C ARG 169 . . F 3 53.244 52.57 -0.811 1 17.77 ? C ARG 169 B 1 ATOM 4110 O O ARG 169 . . F 3 52.151 52.828 -1.386 1 16.18 ? O ARG 169 B 1 ATOM 4111 C CB ARG 169 . . F 3 55.295 53.852 -1.577 1 16.77 ? CB ARG 169 B 1 ATOM 4112 C CG ARG 169 . . F 3 56.111 55.106 -1.384 1 29.63 ? CG ARG 169 B 1 ATOM 4113 C CD ARG 169 . . F 3 57.513 54.87 -0.805 1 36.28 ? CD ARG 169 B 1 ATOM 4114 N NE ARG 169 . . F 3 58.067 56.128 -0.303 1 41.15 ? NE ARG 169 B 1 ATOM 4115 C CZ ARG 169 . . F 3 59.2 56.238 0.379 1 44.31 ? CZ ARG 169 B 1 ATOM 4116 N NH1 ARG 169 . . F 3 59.92 55.159 0.635 1 44.6 ? NH1 ARG 169 B 1 ATOM 4117 N NH2 ARG 169 . . F 3 59.588 57.419 0.85 1 43.74 ? NH2 ARG 169 B 1 ATOM 4118 N N GLN 170 . . F 3 53.574 51.34 -0.424 1 12.48 ? N GLN 170 B 1 ATOM 4119 C CA GLN 170 . . F 3 52.676 50.217 -0.597 1 13.36 ? CA GLN 170 B 1 ATOM 4120 C C GLN 170 . . F 3 51.343 50.597 0.016 1 16.41 ? C GLN 170 B 1 ATOM 4121 O O GLN 170 . . F 3 50.29 50.573 -0.66 1 29.23 ? O GLN 170 B 1 ATOM 4122 C CB GLN 170 . . F 3 53.182 48.947 0.139 1 35.91 ? CB GLN 170 B 1 ATOM 4123 C CG GLN 170 . . F 3 54.393 48.133 -0.4 1 43.72 ? CG GLN 170 B 1 ATOM 4124 C CD GLN 170 . . F 3 54.011 47.032 -1.403 1 48.2 ? CD GLN 170 B 1 ATOM 4125 O OE1 GLN 170 . . F 3 52.829 46.673 -1.56 1 46.41 ? OE1 GLN 170 B 1 ATOM 4126 N NE2 GLN 170 . . F 3 55.022 46.49 -2.083 1 40.12 ? NE2 GLN 170 B 1 ATOM 4127 N N GLU 171 . . F 3 51.4 50.979 1.297 1 8.46 ? N GLU 171 B 1 ATOM 4128 C CA GLU 171 . . F 3 50.146 51.217 2.005 1 15.86 ? CA GLU 171 B 1 ATOM 4129 C C GLU 171 . . F 3 49.494 52.503 1.589 1 13.8 ? C GLU 171 B 1 ATOM 4130 O O GLU 171 . . F 3 48.265 52.55 1.483 1 13.97 ? O GLU 171 B 1 ATOM 4131 C CB GLU 171 . . F 3 50.369 51.183 3.557 1 25.85 ? CB GLU 171 B 1 ATOM 4132 C CG GLU 171 . . F 3 49.887 49.804 4.204 1 28.28 ? CG GLU 171 B 1 ATOM 4133 C CD GLU 171 . . F 3 49.919 49.711 5.761 1 32.91 ? CD GLU 171 B 1 ATOM 4134 O OE1 GLU 171 . . F 3 51.027 49.557 6.313 1 29.09 ? OE1 GLU 171 B 1 ATOM 4135 O OE2 GLU 171 . . F 3 48.854 49.779 6.431 1 23.53 ? OE2 GLU 171 B 1 ATOM 4136 N N ILE 172 . . F 3 50.261 53.551 1.341 1 12.08 ? N ILE 172 B 1 ATOM 4137 C CA ILE 172 . . F 3 49.581 54.722 0.807 1 20.67 ? CA ILE 172 B 1 ATOM 4138 C C ILE 172 . . F 3 48.809 54.228 -0.436 1 19.31 ? C ILE 172 B 1 ATOM 4139 O O ILE 172 . . F 3 47.63 54.596 -0.614 1 15.43 ? O ILE 172 B 1 ATOM 4140 C CB ILE 172 . . F 3 50.589 55.817 0.411 1 12.92 ? CB ILE 172 B 1 ATOM 4141 C CG1 ILE 172 . . F 3 51.058 56.553 1.663 1 6 ? CG1 ILE 172 B 1 ATOM 4142 C CG2 ILE 172 . . F 3 49.94 56.812 -0.497 1 6 ? CG2 ILE 172 B 1 ATOM 4143 C CD1 ILE 172 . . F 3 52.449 57.085 1.423 1 8.92 ? CD1 ILE 172 B 1 ATOM 4144 N N GLY 173 . . F 3 49.462 53.344 -1.213 1 11.07 ? N GLY 173 B 1 ATOM 4145 C CA GLY 173 . . F 3 48.878 52.73 -2.393 1 9.77 ? CA GLY 173 B 1 ATOM 4146 C C GLY 173 . . F 3 47.495 52.089 -2.152 1 12.47 ? C GLY 173 B 1 ATOM 4147 O O GLY 173 . . F 3 46.672 52.043 -3.081 1 21.44 ? O GLY 173 B 1 ATOM 4148 N N GLN 174 . . F 3 47.186 51.591 -0.954 1 8.06 ? N GLN 174 B 1 ATOM 4149 C CA GLN 174 . . F 3 45.877 50.963 -0.764 1 6.47 ? CA GLN 174 B 1 ATOM 4150 C C GLN 174 . . F 3 44.845 51.812 -0.097 1 9.09 ? C GLN 174 B 1 ATOM 4151 O O GLN 174 . . F 3 43.764 51.343 0.153 1 20.74 ? O GLN 174 B 1 ATOM 4152 C CB GLN 174 . . F 3 46.039 49.695 0.018 1 25.19 ? CB GLN 174 B 1 ATOM 4153 C CG GLN 174 . . F 3 46.862 48.735 -0.771 1 35.9 ? CG GLN 174 B 1 ATOM 4154 C CD GLN 174 . . F 3 47.447 47.651 0.075 1 39.18 ? CD GLN 174 B 1 ATOM 4155 O OE1 GLN 174 . . F 3 47.793 47.877 1.241 1 42.67 ? OE1 GLN 174 B 1 ATOM 4156 N NE2 GLN 174 . . F 3 47.576 46.461 -0.501 1 39.84 ? NE2 GLN 174 B 1 ATOM 4157 N N ILE 175 . . F 3 45.187 53.061 0.19 1 22.9 ? N ILE 175 B 1 ATOM 4158 C CA ILE 175 . . F 3 44.27 54.054 0.761 1 23.85 ? CA ILE 175 B 1 ATOM 4159 C C ILE 175 . . F 3 43.796 54.894 -0.417 1 18.76 ? C ILE 175 B 1 ATOM 4160 O O ILE 175 . . F 3 42.598 55.052 -0.649 1 21.28 ? O ILE 175 B 1 ATOM 4161 C CB ILE 175 . . F 3 44.998 54.997 1.823 1 25.26 ? CB ILE 175 B 1 ATOM 4162 C CG1 ILE 175 . . F 3 45.595 54.171 2.949 1 19.72 ? CG1 ILE 175 B 1 ATOM 4163 C CG2 ILE 175 . . F 3 43.989 55.933 2.494 1 18.98 ? CG2 ILE 175 B 1 ATOM 4164 C CD1 ILE 175 . . F 3 46.489 54.943 3.821 1 22.33 ? CD1 ILE 175 B 1 ATOM 4165 N N VAL 176 . . F 3 44.777 55.441 -1.133 1 9.21 ? N VAL 176 B 1 ATOM 4166 C CA VAL 176 . . F 3 44.559 56.259 -2.31 1 12.86 ? CA VAL 176 B 1 ATOM 4167 C C VAL 176 . . F 3 44.077 55.399 -3.489 1 18.75 ? C VAL 176 B 1 ATOM 4168 O O VAL 176 . . F 3 43.288 55.872 -4.328 1 28.75 ? O VAL 176 B 1 ATOM 4169 C CB VAL 176 . . F 3 45.888 57.017 -2.672 1 26.09 ? CB VAL 176 B 1 ATOM 4170 C CG1 VAL 176 . . F 3 45.826 57.599 -4.06 1 33.4 ? CG1 VAL 176 B 1 ATOM 4171 C CG2 VAL 176 . . F 3 46.07 58.211 -1.734 1 28.55 ? CG2 VAL 176 B 1 ATOM 4172 N N GLY 177 . . F 3 44.532 54.15 -3.573 1 21.8 ? N GLY 177 B 1 ATOM 4173 C CA GLY 177 . . F 3 44.062 53.269 -4.64 1 20.39 ? CA GLY 177 B 1 ATOM 4174 C C GLY 177 . . F 3 44.802 53.414 -5.959 1 24.52 ? C GLY 177 B 1 ATOM 4175 O O GLY 177 . . F 3 44.238 53.71 -7.033 1 28.43 ? O GLY 177 B 1 ATOM 4176 N N CYS 178 . . F 3 46.1 53.196 -5.876 1 17.13 ? N CYS 178 B 1 ATOM 4177 C CA CYS 178 . . F 3 46.941 53.247 -7.025 1 21.82 ? CA CYS 178 B 1 ATOM 4178 C C CYS 178 . . F 3 48.079 52.322 -6.611 1 25.7 ? C CYS 178 B 1 ATOM 4179 O O CYS 178 . . F 3 47.865 51.536 -5.692 1 31.95 ? O CYS 178 B 1 ATOM 4180 C CB CYS 178 . . F 3 47.374 54.7 -7.257 1 20.48 ? CB CYS 178 B 1 ATOM 4181 S SG CYS 178 . . F 3 48.599 55.276 -6.141 1 16.84 ? SG CYS 178 B 1 ATOM 4182 N N SER 179 . . F 3 49.274 52.375 -7.183 1 31.13 ? N SER 179 B 1 ATOM 4183 C CA SER 179 . . F 3 50.249 51.371 -6.769 1 30.74 ? CA SER 179 B 1 ATOM 4184 C C SER 179 . . F 3 51.648 51.912 -6.408 1 31.06 ? C SER 179 B 1 ATOM 4185 O O SER 179 . . F 3 52.104 52.909 -6.958 1 33.3 ? O SER 179 B 1 ATOM 4186 C CB SER 179 . . F 3 50.335 50.352 -7.888 1 21.67 ? CB SER 179 B 1 ATOM 4187 O OG SER 179 . . F 3 50.587 51.073 -9.08 1 22.31 ? OG SER 179 B 1 ATOM 4188 N N ARG 180 . . F 3 52.311 51.2 -5.485 1 21.65 ? N ARG 180 B 1 ATOM 4189 C CA ARG 180 . . F 3 53.624 51.517 -4.925 1 18.58 ? CA ARG 180 B 1 ATOM 4190 C C ARG 180 . . F 3 54.494 52.367 -5.803 1 19.51 ? C ARG 180 B 1 ATOM 4191 O O ARG 180 . . F 3 55.089 53.32 -5.305 1 26.75 ? O ARG 180 B 1 ATOM 4192 C CB ARG 180 . . F 3 54.391 50.229 -4.595 1 25.48 ? CB ARG 180 B 1 ATOM 4193 C CG ARG 180 . . F 3 55.896 50.358 -4.189 1 25.36 ? CG ARG 180 B 1 ATOM 4194 C CD ARG 180 . . F 3 56.785 49.704 -5.263 1 28.95 ? CD ARG 180 B 1 ATOM 4195 N NE ARG 180 . . F 3 56.224 48.398 -5.644 1 31.11 ? NE ARG 180 B 1 ATOM 4196 C CZ ARG 180 . . F 3 56.695 47.602 -6.603 1 36.39 ? CZ ARG 180 B 1 ATOM 4197 N NH1 ARG 180 . . F 3 57.763 47.956 -7.321 1 34.17 ? NH1 ARG 180 B 1 ATOM 4198 N NH2 ARG 180 . . F 3 56.097 46.437 -6.831 1 26.47 ? NH2 ARG 180 B 1 ATOM 4199 N N GLU 181 . . F 3 54.588 52.048 -7.091 1 27.47 ? N GLU 181 B 1 ATOM 4200 C CA GLU 181 . . F 3 55.482 52.837 -7.896 1 30.69 ? CA GLU 181 B 1 ATOM 4201 C C GLU 181 . . F 3 54.861 54.168 -8.35 1 33.28 ? C GLU 181 B 1 ATOM 4202 O O GLU 181 . . F 3 55.584 55.175 -8.4 1 36.38 ? O GLU 181 B 1 ATOM 4203 C CB GLU 181 . . F 3 55.959 51.984 -9.092 1 33 ? CB GLU 181 B 1 ATOM 4204 C CG GLU 181 . . F 3 54.976 51.468 -10.089 1 37.12 ? CG GLU 181 B 1 ATOM 4205 C CD GLU 181 . . F 3 54.299 50.183 -9.675 1 41.4 ? CD GLU 181 B 1 ATOM 4206 O OE1 GLU 181 . . F 3 54.664 49.109 -10.213 1 44.2 ? OE1 GLU 181 B 1 ATOM 4207 O OE2 GLU 181 . . F 3 53.381 50.262 -8.835 1 40.74 ? OE2 GLU 181 B 1 ATOM 4208 N N THR 182 . . F 3 53.557 54.207 -8.658 1 30.41 ? N THR 182 B 1 ATOM 4209 C CA THR 182 . . F 3 52.921 55.478 -9.041 1 32.58 ? CA THR 182 B 1 ATOM 4210 C C THR 182 . . F 3 52.899 56.32 -7.775 1 34.76 ? C THR 182 B 1 ATOM 4211 O O THR 182 . . F 3 53.149 57.522 -7.789 1 33.62 ? O THR 182 B 1 ATOM 4212 C CB THR 182 . . F 3 51.432 55.359 -9.514 1 32.86 ? CB THR 182 B 1 ATOM 4213 O OG1 THR 182 . . F 3 51.059 53.995 -9.756 1 35.48 ? OG1 THR 182 B 1 ATOM 4214 C CG2 THR 182 . . F 3 51.263 56.138 -10.807 1 35.28 ? CG2 THR 182 B 1 ATOM 4215 N N VAL 183 . . F 3 52.569 55.666 -6.669 1 41.32 ? N VAL 183 B 1 ATOM 4216 C CA VAL 183 . . F 3 52.654 56.328 -5.382 1 43.36 ? CA VAL 183 B 1 ATOM 4217 C C VAL 183 . . F 3 54.082 56.882 -5.294 1 39.2 ? C VAL 183 B 1 ATOM 4218 O O VAL 183 . . F 3 54.313 57.985 -4.802 1 41.26 ? O VAL 183 B 1 ATOM 4219 C CB VAL 183 . . F 3 52.445 55.343 -4.219 1 43.44 ? CB VAL 183 B 1 ATOM 4220 C CG1 VAL 183 . . F 3 52.669 56.085 -2.891 1 41.92 ? CG1 VAL 183 B 1 ATOM 4221 C CG2 VAL 183 . . F 3 51.043 54.732 -4.303 1 33.99 ? CG2 VAL 183 B 1 ATOM 4222 N N GLY 184 . . F 3 55.011 56.073 -5.8 1 27.28 ? N GLY 184 B 1 ATOM 4223 C CA GLY 184 . . F 3 56.416 56.413 -5.845 1 25.5 ? CA GLY 184 B 1 ATOM 4224 C C GLY 184 . . F 3 56.67 57.72 -6.566 1 31.25 ? C GLY 184 B 1 ATOM 4225 O O GLY 184 . . F 3 56.583 58.783 -5.962 1 34.83 ? O GLY 184 B 1 ATOM 4226 N N ARG 185 . . F 3 56.953 57.667 -7.858 1 34.77 ? N ARG 185 B 1 ATOM 4227 C CA ARG 185 . . F 3 57.264 58.879 -8.613 1 36.7 ? CA ARG 185 B 1 ATOM 4228 C C ARG 185 . . F 3 56.417 60.106 -8.243 1 35.62 ? C ARG 185 B 1 ATOM 4229 O O ARG 185 . . F 3 56.922 61.227 -8.269 1 34.08 ? O ARG 185 B 1 ATOM 4230 C CB ARG 185 . . F 3 57.136 58.558 -10.107 1 36.55 ? CB ARG 185 B 1 ATOM 4231 C CG ARG 185 . . F 3 55.874 57.841 -10.518 1 35 ? CG ARG 185 B 1 ATOM 4232 C CD ARG 185 . . F 3 56.056 57.178 -11.868 1 39.34 ? CD ARG 185 B 1 ATOM 4233 N NE ARG 185 . . F 3 54.815 56.566 -12.324 1 40.91 ? NE ARG 185 B 1 ATOM 4234 C CZ ARG 185 . . F 3 54.744 55.464 -13.065 1 37.15 ? CZ ARG 185 B 1 ATOM 4235 N NH1 ARG 185 . . F 3 55.856 54.831 -13.444 1 32.13 ? NH1 ARG 185 B 1 ATOM 4236 N NH2 ARG 185 . . F 3 53.546 55.006 -13.425 1 29.06 ? NH2 ARG 185 B 1 ATOM 4237 N N ILE 186 . . F 3 55.159 59.922 -7.867 1 38.86 ? N ILE 186 B 1 ATOM 4238 C CA ILE 186 . . F 3 54.361 61.075 -7.451 1 40.99 ? CA ILE 186 B 1 ATOM 4239 C C ILE 186 . . F 3 54.889 61.692 -6.119 1 41.95 ? C ILE 186 B 1 ATOM 4240 O O ILE 186 . . F 3 55.185 62.886 -6.071 1 42.2 ? O ILE 186 B 1 ATOM 4241 C CB ILE 186 . . F 3 52.847 60.682 -7.244 1 47.45 ? CB ILE 186 B 1 ATOM 4242 C CG1 ILE 186 . . F 3 52.233 60.168 -8.561 1 40.4 ? CG1 ILE 186 B 1 ATOM 4243 C CG2 ILE 186 . . F 3 52.073 61.903 -6.74 1 49.6 ? CG2 ILE 186 B 1 ATOM 4244 C CD1 ILE 186 . . F 3 52.207 61.141 -9.731 1 47.64 ? CD1 ILE 186 B 1 ATOM 4245 N N LEU 187 . . F 3 55.038 60.882 -5.065 1 38.26 ? N LEU 187 B 1 ATOM 4246 C CA LEU 187 . . F 3 55.463 61.351 -3.73 1 37.04 ? CA LEU 187 B 1 ATOM 4247 C C LEU 187 . . F 3 56.674 62.264 -3.852 1 36.26 ? C LEU 187 B 1 ATOM 4248 O O LEU 187 . . F 3 56.738 63.355 -3.27 1 32.95 ? O LEU 187 B 1 ATOM 4249 C CB LEU 187 . . F 3 55.833 60.151 -2.819 1 31.61 ? CB LEU 187 B 1 ATOM 4250 C CG LEU 187 . . F 3 56.004 60.245 -1.292 1 24.23 ? CG LEU 187 B 1 ATOM 4251 C CD1 LEU 187 . . F 3 54.754 59.812 -0.61 1 18.62 ? CD1 LEU 187 B 1 ATOM 4252 C CD2 LEU 187 . . F 3 57.038 59.274 -0.814 1 29.55 ? CD2 LEU 187 B 1 ATOM 4253 N N LYS 188 . . F 3 57.635 61.779 -4.625 1 35.43 ? N LYS 188 B 1 ATOM 4254 C CA LYS 188 . . F 3 58.869 62.496 -4.868 1 41.66 ? CA LYS 188 B 1 ATOM 4255 C C LYS 188 . . F 3 58.475 63.858 -5.447 1 40.97 ? C LYS 188 B 1 ATOM 4256 O O LYS 188 . . F 3 58.894 64.879 -4.91 1 37.09 ? O LYS 188 B 1 ATOM 4257 C CB LYS 188 . . F 3 59.744 61.702 -5.867 1 43.86 ? CB LYS 188 B 1 ATOM 4258 C CG LYS 188 . . F 3 61.249 62.046 -5.919 1 40.33 ? CG LYS 188 B 1 ATOM 4259 C CD LYS 188 . . F 3 62.052 61.308 -4.862 1 37.47 ? CD LYS 188 B 1 ATOM 4260 C CE LYS 188 . . F 3 61.807 59.787 -4.998 1 47.66 ? CE LYS 188 B 1 ATOM 4261 N NZ LYS 188 . . F 3 61.869 59.23 -6.412 1 36.95 ? NZ LYS 188 B 1 ATOM 4262 N N MET 189 . . F 3 57.638 63.877 -6.492 1 40.16 ? N MET 189 B 1 ATOM 4263 C CA MET 189 . . F 3 57.172 65.124 -7.106 1 38.35 ? CA MET 189 B 1 ATOM 4264 C C MET 189 . . F 3 56.513 66.071 -6.091 1 39.66 ? C MET 189 B 1 ATOM 4265 O O MET 189 . . F 3 55.956 67.104 -6.468 1 43.9 ? O MET 189 B 1 ATOM 4266 C CB MET 189 . . F 3 56.161 64.831 -8.198 1 43.69 ? CB MET 189 B 1 ATOM 4267 C CG MET 189 . . F 3 56.691 63.989 -9.317 1 43.93 ? CG MET 189 B 1 ATOM 4268 S SD MET 189 . . F 3 55.268 63.547 -10.339 1 51.99 ? SD MET 189 B 1 ATOM 4269 C CE MET 189 . . F 3 56.1 63.229 -11.881 1 46.57 ? CE MET 189 B 1 ATOM 4270 N N LEU 190 . . F 3 56.539 65.681 -4.819 1 38.63 ? N LEU 190 B 1 ATOM 4271 C CA LEU 190 . . F 3 56.041 66.456 -3.7 1 34.94 ? CA LEU 190 B 1 ATOM 4272 C C LEU 190 . . F 3 57.226 66.995 -2.959 1 33.73 ? C LEU 190 B 1 ATOM 4273 O O LEU 190 . . F 3 57.23 68.144 -2.554 1 31.32 ? O LEU 190 B 1 ATOM 4274 C CB LEU 190 . . F 3 55.235 65.581 -2.77 1 32.64 ? CB LEU 190 B 1 ATOM 4275 C CG LEU 190 . . F 3 54.063 65.045 -3.569 1 35.13 ? CG LEU 190 B 1 ATOM 4276 C CD1 LEU 190 . . F 3 53.464 63.856 -2.901 1 33.11 ? CD1 LEU 190 B 1 ATOM 4277 C CD2 LEU 190 . . F 3 53.072 66.154 -3.731 1 27.12 ? CD2 LEU 190 B 1 ATOM 4278 N N GLU 191 . . F 3 58.217 66.136 -2.755 1 38.97 ? N GLU 191 B 1 ATOM 4279 C CA GLU 191 . . F 3 59.443 66.529 -2.076 1 45.76 ? CA GLU 191 B 1 ATOM 4280 C C GLU 191 . . F 3 60.012 67.655 -2.931 1 48.67 ? C GLU 191 B 1 ATOM 4281 O O GLU 191 . . F 3 60.276 68.753 -2.437 1 49.59 ? O GLU 191 B 1 ATOM 4282 C CB GLU 191 . . F 3 60.431 65.318 -1.992 1 50.13 ? CB GLU 191 B 1 ATOM 4283 C CG GLU 191 . . F 3 61.186 65.114 -0.604 1 53.77 ? CG GLU 191 B 1 ATOM 4284 C CD GLU 191 . . F 3 62.091 63.835 -0.466 1 54.77 ? CD GLU 191 B 1 ATOM 4285 O OE1 GLU 191 . . F 3 63.248 63.964 0.016 1 46.67 ? OE1 GLU 191 B 1 ATOM 4286 O OE2 GLU 191 . . F 3 61.648 62.703 -0.811 1 55 ? OE2 GLU 191 B 1 ATOM 4287 N N ASP 192 . . F 3 60.153 67.379 -4.231 1 50.03 ? N ASP 192 B 1 ATOM 4288 C CA ASP 192 . . F 3 60.635 68.362 -5.212 1 47.15 ? CA ASP 192 B 1 ATOM 4289 C C ASP 192 . . F 3 59.772 69.611 -5.031 1 47.27 ? C ASP 192 B 1 ATOM 4290 O O ASP 192 . . F 3 60.178 70.615 -4.428 1 38.77 ? O ASP 192 B 1 ATOM 4291 C CB ASP 192 . . F 3 60.471 67.809 -6.65 1 38.43 ? CB ASP 192 B 1 ATOM 4292 C CG ASP 192 . . F 3 61.761 67.826 -7.448 1 38.49 ? CG ASP 192 B 1 ATOM 4293 O OD1 ASP 192 . . F 3 61.719 67.575 -8.669 1 43.61 ? OD1 ASP 192 B 1 ATOM 4294 O OD2 ASP 192 . . F 3 62.828 68.08 -6.851 1 52.1 ? OD2 ASP 192 B 1 ATOM 4295 N N GLN 193 . . F 3 58.535 69.493 -5.502 1 46.12 ? N GLN 193 B 1 ATOM 4296 C CA GLN 193 . . F 3 57.569 70.559 -5.404 1 40.91 ? CA GLN 193 B 1 ATOM 4297 C C GLN 193 . . F 3 57.729 71.21 -4.028 1 41.74 ? C GLN 193 B 1 ATOM 4298 O O GLN 193 . . F 3 57.405 72.373 -3.851 1 48.75 ? O GLN 193 B 1 ATOM 4299 C CB GLN 193 . . F 3 56.195 69.958 -5.602 1 48.51 ? CB GLN 193 B 1 ATOM 4300 C CG GLN 193 . . F 3 55.114 70.958 -5.956 1 55 ? CG GLN 193 B 1 ATOM 4301 C CD GLN 193 . . F 3 53.752 70.303 -5.981 1 55 ? CD GLN 193 B 1 ATOM 4302 O OE1 GLN 193 . . F 3 52.772 70.876 -6.472 1 55 ? OE1 GLN 193 B 1 ATOM 4303 N NE2 GLN 193 . . F 3 53.684 69.081 -5.45 1 55 ? NE2 GLN 193 B 1 ATOM 4304 N N ASN 194 . . F 3 58.198 70.418 -3.059 1 43.98 ? N ASN 194 B 1 ATOM 4305 C CA ASN 194 . . F 3 58.579 70.871 -1.718 1 47.59 ? CA ASN 194 B 1 ATOM 4306 C C ASN 194 . . F 3 57.457 70.854 -0.669 1 47.71 ? C ASN 194 B 1 ATOM 4307 O O ASN 194 . . F 3 57.616 71.614 0.287 1 54.83 ? O ASN 194 B 1 ATOM 4308 C CB ASN 194 . . F 3 59.143 72.282 -1.774 1 50.86 ? CB ASN 194 B 1 ATOM 4309 C CG ASN 194 . . F 3 60.604 72.282 -2.039 1 55 ? CG ASN 194 B 1 ATOM 4310 O OD1 ASN 194 . . F 3 61.114 72.928 -2.971 1 55 ? OD1 ASN 194 B 1 ATOM 4311 N ND2 ASN 194 . . F 3 61.313 71.54 -1.198 1 51.89 ? ND2 ASN 194 B 1 ATOM 4312 N N LEU 195 . . F 3 56.366 70.091 -0.707 1 49.01 ? N LEU 195 B 1 ATOM 4313 C CA LEU 195 . . F 3 55.512 70.215 0.484 1 48.13 ? CA LEU 195 B 1 ATOM 4314 C C LEU 195 . . F 3 55.727 69.072 1.525 1 48.85 ? C LEU 195 B 1 ATOM 4315 O O LEU 195 . . F 3 55.096 69.051 2.584 1 47.31 ? O LEU 195 B 1 ATOM 4316 C CB LEU 195 . . F 3 54.031 70.276 0.061 1 46.71 ? CB LEU 195 B 1 ATOM 4317 C CG LEU 195 . . F 3 53.349 69.173 -0.748 1 50.73 ? CG LEU 195 B 1 ATOM 4318 C CD1 LEU 195 . . F 3 53.373 67.801 -0.054 1 55 ? CD1 LEU 195 B 1 ATOM 4319 C CD2 LEU 195 . . F 3 51.904 69.609 -0.895 1 46.79 ? CD2 LEU 195 B 1 ATOM 4320 N N ILE 196 . . F 3 56.634 68.141 1.229 1 49.61 ? N ILE 196 B 1 ATOM 4321 C CA ILE 196 . . F 3 56.953 67.025 2.135 1 47.78 ? CA ILE 196 B 1 ATOM 4322 C C ILE 196 . . F 3 58.4 66.625 1.91 1 49.78 ? C ILE 196 B 1 ATOM 4323 O O ILE 196 . . F 3 58.986 67.026 0.917 1 43.69 ? O ILE 196 B 1 ATOM 4324 C CB ILE 196 . . F 3 56.091 65.742 1.865 1 46.51 ? CB ILE 196 B 1 ATOM 4325 C CG1 ILE 196 . . F 3 56.503 64.616 2.822 1 41.92 ? CG1 ILE 196 B 1 ATOM 4326 C CG2 ILE 196 . . F 3 56.347 65.223 0.446 1 43.91 ? CG2 ILE 196 B 1 ATOM 4327 C CD1 ILE 196 . . F 3 55.802 63.289 2.591 1 33.72 ? CD1 ILE 196 B 1 ATOM 4328 N N SER 197 . . F 3 58.957 65.851 2.837 1 48.99 ? N SER 197 B 1 ATOM 4329 C CA SER 197 . . F 3 60.305 65.27 2.742 1 48.63 ? CA SER 197 B 1 ATOM 4330 C C SER 197 . . F 3 60.117 63.795 3.174 1 49.79 ? C SER 197 B 1 ATOM 4331 O O SER 197 . . F 3 59.284 63.55 4.059 1 53.36 ? O SER 197 B 1 ATOM 4332 C CB SER 197 . . F 3 61.279 66.01 3.697 1 50.39 ? CB SER 197 B 1 ATOM 4333 O OG SER 197 . . F 3 61.608 67.334 3.256 1 48.61 ? OG SER 197 B 1 ATOM 4334 N N ALA 198 . . F 3 60.828 62.825 2.575 1 43.28 ? N ALA 198 B 1 ATOM 4335 C CA ALA 198 . . F 3 60.637 61.415 2.956 1 39.32 ? CA ALA 198 B 1 ATOM 4336 C C ALA 198 . . F 3 61.842 60.507 2.692 1 43.21 ? C ALA 198 B 1 ATOM 4337 O O ALA 198 . . F 3 62.731 60.797 1.869 1 40.26 ? O ALA 198 B 1 ATOM 4338 C CB ALA 198 . . F 3 59.431 60.851 2.225 1 29.81 ? CB ALA 198 B 1 ATOM 4339 N N HIS 199 . . F 3 61.817 59.379 3.408 1 49.57 ? N HIS 199 B 1 ATOM 4340 C CA HIS 199 . . F 3 62.865 58.335 3.442 1 49.87 ? CA HIS 199 B 1 ATOM 4341 C C HIS 199 . . F 3 62.328 57.303 4.517 1 46.31 ? C HIS 199 B 1 ATOM 4342 O O HIS 199 . . F 3 62.615 57.443 5.725 1 47.21 ? O HIS 199 B 1 ATOM 4343 C CB HIS 199 . . F 3 64.201 59.055 3.858 1 49.82 ? CB HIS 199 B 1 ATOM 4344 C CG HIS 199 . . F 3 65.492 58.28 3.69 1 49.46 ? CG HIS 199 B 1 ATOM 4345 N ND1 HIS 199 . . F 3 66.223 57.792 4.761 1 47.28 ? ND1 HIS 199 B 1 ATOM 4346 C CD2 HIS 199 . . F 3 66.227 57.991 2.586 1 49.96 ? CD2 HIS 199 B 1 ATOM 4347 C CE1 HIS 199 . . F 3 67.346 57.247 4.328 1 42.58 ? CE1 HIS 199 B 1 ATOM 4348 N NE2 HIS 199 . . F 3 67.374 57.355 3.01 1 43.95 ? NE2 HIS 199 B 1 ATOM 4349 N N GLY 200 . . F 3 61.501 56.333 4.075 1 40.1 ? N GLY 200 B 1 ATOM 4350 C CA GLY 200 . . F 3 60.906 55.308 4.941 1 27.33 ? CA GLY 200 B 1 ATOM 4351 C C GLY 200 . . F 3 59.804 55.903 5.808 1 34.99 ? C GLY 200 B 1 ATOM 4352 O O GLY 200 . . F 3 58.694 55.374 5.952 1 36.63 ? O GLY 200 B 1 ATOM 4353 N N LYS 201 . . F 3 60.166 56.999 6.46 1 42.07 ? N LYS 201 B 1 ATOM 4354 C CA LYS 201 . . F 3 59.255 57.809 7.245 1 44.42 ? CA LYS 201 B 1 ATOM 4355 C C LYS 201 . . F 3 58.84 58.965 6.324 1 44.63 ? C LYS 201 B 1 ATOM 4356 O O LYS 201 . . F 3 59.532 59.247 5.341 1 49.47 ? O LYS 201 B 1 ATOM 4357 C CB LYS 201 . . F 3 59.985 58.344 8.479 1 48.26 ? CB LYS 201 B 1 ATOM 4358 C CG LYS 201 . . F 3 61.251 59.136 8.167 1 46.18 ? CG LYS 201 B 1 ATOM 4359 C CD LYS 201 . . F 3 61.7 59.966 9.38 1 50.97 ? CD LYS 201 B 1 ATOM 4360 C CE LYS 201 . . F 3 62.794 60.968 8.965 1 55 ? CE LYS 201 B 1 ATOM 4361 N NZ LYS 201 . . F 3 63.147 62.022 9.974 1 46.95 ? NZ LYS 201 B 1 ATOM 4362 N N THR 202 . . F 3 57.756 59.658 6.623 1 42.59 ? N THR 202 B 1 ATOM 4363 C CA THR 202 . . F 3 57.34 60.779 5.784 1 45.69 ? CA THR 202 B 1 ATOM 4364 C C THR 202 . . F 3 57.162 62.028 6.632 1 45.33 ? C THR 202 B 1 ATOM 4365 O O THR 202 . . F 3 56.354 62.056 7.567 1 48.13 ? O THR 202 B 1 ATOM 4366 C CB THR 202 . . F 3 56.002 60.461 5.045 1 45.9 ? CB THR 202 B 1 ATOM 4367 O OG1 THR 202 . . F 3 55.101 59.797 5.945 1 47.06 ? OG1 THR 202 B 1 ATOM 4368 C CG2 THR 202 . . F 3 56.269 59.591 3.815 1 45.47 ? CG2 THR 202 B 1 ATOM 4369 N N ILE 203 . . F 3 57.964 63.045 6.337 1 38.83 ? N ILE 203 B 1 ATOM 4370 C CA ILE 203 . . F 3 57.878 64.274 7.088 1 34.33 ? CA ILE 203 B 1 ATOM 4371 C C ILE 203 . . F 3 57.026 65.299 6.378 1 36.07 ? C ILE 203 B 1 ATOM 4372 O O ILE 203 . . F 3 57.44 65.905 5.369 1 30.72 ? O ILE 203 B 1 ATOM 4373 C CB ILE 203 . . F 3 59.219 64.928 7.304 1 39.32 ? CB ILE 203 B 1 ATOM 4374 C CG1 ILE 203 . . F 3 60.18 63.98 8.028 1 39.91 ? CG1 ILE 203 B 1 ATOM 4375 C CG2 ILE 203 . . F 3 58.985 66.201 8.105 1 37.86 ? CG2 ILE 203 B 1 ATOM 4376 C CD1 ILE 203 . . F 3 60.711 62.811 7.197 1 35.03 ? CD1 ILE 203 B 1 ATOM 4377 N N VAL 204 . . F 3 55.822 65.479 6.898 1 36.43 ? N VAL 204 B 1 ATOM 4378 C CA VAL 204 . . F 3 54.939 66.465 6.325 1 44.34 ? CA VAL 204 B 1 ATOM 4379 C C VAL 204 . . F 3 55.54 67.795 6.706 1 47.25 ? C VAL 204 B 1 ATOM 4380 O O VAL 204 . . F 3 56.21 67.871 7.742 1 53.56 ? O VAL 204 B 1 ATOM 4381 C CB VAL 204 . . F 3 53.52 66.44 6.924 1 47.34 ? CB VAL 204 B 1 ATOM 4382 C CG1 VAL 204 . . F 3 53.528 67.148 8.292 1 38.4 ? CG1 VAL 204 B 1 ATOM 4383 C CG2 VAL 204 . . F 3 52.546 67.137 5.979 1 48.02 ? CG2 VAL 204 B 1 ATOM 4384 N N VAL 205 . . F 3 55.358 68.816 5.878 1 45.13 ? N VAL 205 B 1 ATOM 4385 C CA VAL 205 . . F 3 55.792 70.158 6.279 1 44.73 ? CA VAL 205 B 1 ATOM 4386 C C VAL 205 . . F 3 54.468 70.987 6.231 1 44.05 ? C VAL 205 B 1 ATOM 4387 O O VAL 205 . . F 3 53.372 70.375 6.486 1 31.19 ? O VAL 205 B 1 ATOM 4388 C CB VAL 205 . . F 3 56.902 70.804 5.278 1 33.7 ? CB VAL 205 B 1 ATOM 4389 C CG1 VAL 205 . . F 3 57.437 72.095 5.886 1 36.67 ? CG1 VAL 205 B 1 ATOM 4390 C CG2 VAL 205 . . F 3 58.117 69.915 5.115 1 27.64 ? CG2 VAL 205 B 1 HETATM 4391 P P CMP . . . G 4 23.446 66.059 7.025 1 21.21 ? P CMP 762 A 1 HETATM 4392 O O1P CMP . . . G 4 24.861 65.799 6.725 1 16.95 ? O1P CMP 762 A 1 HETATM 4393 O O2P CMP . . . G 4 23.112 66.994 8.149 1 26.22 ? O2P CMP 762 A 1 HETATM 4394 O O5' CMP . . . G 4 22.849 66.716 5.697 1 26.51 ? O5' CMP 762 A 1 HETATM 4395 C C5' CMP . . . G 4 22.696 65.967 4.459 1 24.11 ? C5' CMP 762 A 1 HETATM 4396 C C4' CMP . . . G 4 22.122 64.593 4.72 1 19.73 ? C4' CMP 762 A 1 HETATM 4397 O O4' CMP . . . G 4 22.43 63.679 3.642 1 19.87 ? O4' CMP 762 A 1 HETATM 4398 C C3' CMP . . . G 4 22.777 63.849 5.855 1 23.16 ? C3' CMP 762 A 1 HETATM 4399 O O3' CMP . . . G 4 22.698 64.643 7.044 1 16.35 ? O3' CMP 762 A 1 HETATM 4400 C C2' CMP . . . G 4 22.15 62.475 5.657 1 15.69 ? C2' CMP 762 A 1 HETATM 4401 C C1' CMP . . . G 4 22.386 62.324 4.137 1 24.39 ? C1' CMP 762 A 1 HETATM 4402 N N9 CMP . . . G 4 23.619 61.624 3.714 1 12.64 ? N9 CMP 762 A 1 HETATM 4403 C C8 CMP . . . G 4 24.903 62.073 3.841 1 22.17 ? C8 CMP 762 A 1 HETATM 4404 N N7 CMP . . . G 4 25.821 61.231 3.387 1 20.71 ? N7 CMP 762 A 1 HETATM 4405 C C5 CMP . . . G 4 25.086 60.156 2.92 1 13.01 ? C5 CMP 762 A 1 HETATM 4406 C C6 CMP . . . G 4 25.475 58.919 2.309 1 14.58 ? C6 CMP 762 A 1 HETATM 4407 N N6 CMP . . . G 4 26.765 58.591 1.967 1 12.19 ? N6 CMP 762 A 1 HETATM 4408 N N1 CMP . . . G 4 24.497 58.04 2.025 1 9.86 ? N1 CMP 762 A 1 HETATM 4409 C C2 CMP . . . G 4 23.221 58.389 2.273 1 10.47 ? C2 CMP 762 A 1 HETATM 4410 N N3 CMP . . . G 4 22.727 59.528 2.798 1 18.21 ? N3 CMP 762 A 1 HETATM 4411 C C4 CMP . . . G 4 23.721 60.378 3.112 1 15.89 ? C4 CMP 762 A 1 HETATM 4412 P P CMP . . . H 4 30.868 44.322 10.111 1 22.81 ? P CMP 761 B 1 HETATM 4413 O O1P CMP . . . H 4 30.249 44.78 8.824 1 17.93 ? O1P CMP 761 B 1 HETATM 4414 O O2P CMP . . . H 4 30.231 43.185 10.844 1 18.79 ? O2P CMP 761 B 1 HETATM 4415 O O5' CMP . . . H 4 32.366 43.895 9.809 1 13.33 ? O5' CMP 761 B 1 HETATM 4416 C C5' CMP . . . H 4 33.274 44.8 9.251 1 17.27 ? C5' CMP 761 B 1 HETATM 4417 C C4' CMP . . . H 4 33.284 46.017 10.078 1 16.92 ? C4' CMP 761 B 1 HETATM 4418 O O4' CMP . . . H 4 34.091 47.063 9.52 1 19.03 ? O4' CMP 761 B 1 HETATM 4419 C C3' CMP . . . H 4 31.951 46.686 10.283 1 16.47 ? C3' CMP 761 B 1 HETATM 4420 O O3' CMP . . . H 4 31.094 45.72 10.901 1 15.14 ? O3' CMP 761 B 1 HETATM 4421 C C2' CMP . . . H 4 32.444 47.944 10.985 1 12.11 ? C2' CMP 761 B 1 HETATM 4422 C C1' CMP . . . H 4 33.587 48.307 10.004 1 20.63 ? C1' CMP 761 B 1 HETATM 4423 N N9 CMP . . . H 4 33.317 49.131 8.805 1 18.49 ? N9 CMP 761 B 1 HETATM 4424 C C8 CMP . . . H 4 32.66 48.826 7.627 1 19.25 ? C8 CMP 761 B 1 HETATM 4425 N N7 CMP . . . H 4 32.732 49.773 6.71 1 15.3 ? N7 CMP 761 B 1 HETATM 4426 C C5 CMP . . . H 4 33.45 50.775 7.339 1 22.11 ? C5 CMP 761 B 1 HETATM 4427 C C6 CMP . . . H 4 33.878 52.048 6.92 1 19.56 ? C6 CMP 761 B 1 HETATM 4428 N N6 CMP . . . H 4 33.651 52.576 5.73 1 29.04 ? N6 CMP 761 B 1 HETATM 4429 N N1 CMP . . . H 4 34.576 52.78 7.802 1 25.11 ? N1 CMP 761 B 1 HETATM 4430 C C2 CMP . . . H 4 34.827 52.273 9.053 1 22.25 ? C2 CMP 761 B 1 HETATM 4431 N N3 CMP . . . H 4 34.479 51.128 9.56 1 7.44 ? N3 CMP 761 B 1 HETATM 4432 C C4 CMP . . . H 4 33.791 50.404 8.646 1 22.16 ? C4 CMP 761 B 1 HETATM 4433 O O HOH . . . I 5 45.092 62.707 -38.052 1 40.55 ? O HOH 497 C 1 HETATM 4434 O O HOH . . . I 5 34.545 54.424 -34.074 1 46.59 ? O HOH 498 C 1 HETATM 4435 O O HOH . . . I 5 32.083 57.72 -40.155 1 25.7 ? O HOH 499 C 1 HETATM 4436 O O HOH . . . I 5 26.669 65.133 -35.452 1 33.79 ? O HOH 500 C 1 HETATM 4437 O O HOH . . . I 5 21.789 72.181 -22.98 1 47.12 ? O HOH 502 C 1 HETATM 4438 O O HOH . . . I 5 15.248 65.765 -18.568 1 13.3 ? O HOH 505 C 1 HETATM 4439 O O HOH . . . I 5 18.102 63.64 -26.184 1 10.55 ? O HOH 506 C 1 HETATM 4440 O O HOH . . . I 5 38.134 67.177 -36.049 1 39.67 ? O HOH 511 C 1 HETATM 4441 O O HOH . . . I 5 6.496 75.445 -24.344 1 34.06 ? O HOH 545 C 1 HETATM 4442 O O HOH . . . I 5 5.915 78.12 -25.57 1 50.35 ? O HOH 546 C 1 HETATM 4443 O O HOH . . . I 5 26.503 57.806 -38.215 1 49.33 ? O HOH 561 C 1 HETATM 4444 O O HOH . . . I 5 34.543 63.954 -34.779 1 26.3 ? O HOH 562 C 1 HETATM 4445 O O HOH . . . I 5 40.503 54.446 -28.868 1 44.04 ? O HOH 565 C 1 HETATM 4446 O O HOH . . . I 5 -4.406 63.698 -17.231 1 41.56 ? O HOH 568 C 1 HETATM 4447 O O HOH . . . I 5 -3.754 71.074 -24.645 1 26.72 ? O HOH 569 C 1 HETATM 4448 O O HOH . . . I 5 9.518 75.455 -21.479 1 41.76 ? O HOH 572 C 1 HETATM 4449 O O HOH . . . I 5 17.844 76.245 -23.11 1 54.25 ? O HOH 573 C 1 HETATM 4450 O O HOH . . . I 5 10.529 81.336 -25.817 1 20.78 ? O HOH 574 C 1 HETATM 4451 O O HOH . . . I 5 19.103 72.754 -21.738 1 37.97 ? O HOH 576 C 1 HETATM 4452 O O HOH . . . I 5 37.142 57.678 -32.298 1 44.28 ? O HOH 593 C 1 HETATM 4453 O O HOH . . . I 5 28.559 54.589 -35.786 1 33.76 ? O HOH 594 C 1 HETATM 4454 O O HOH . . . I 5 24.818 56.11 -35.105 1 38.87 ? O HOH 595 C 1 HETATM 4455 O O HOH . . . I 5 6.032 71.716 -33.977 1 28.94 ? O HOH 597 C 1 HETATM 4456 O O HOH . . . I 5 6.701 81.328 -24.221 1 32.38 ? O HOH 598 C 1 HETATM 4457 O O HOH . . . I 5 38.755 57.279 -27.498 1 23.05 ? O HOH 600 C 1 HETATM 4458 O O HOH . . . I 5 15.304 73.759 -12.366 1 45.91 ? O HOH 609 C 1 HETATM 4459 O O HOH . . . I 5 19.746 75.497 -20.941 1 24.75 ? O HOH 612 C 1 HETATM 4460 O O HOH . . . I 5 33.85 55.583 -37.595 1 38.18 ? O HOH 631 C 1 HETATM 4461 O O HOH . . . I 5 41.052 57.278 -30.411 1 54.37 ? O HOH 635 C 1 HETATM 4462 O O HOH . . . I 5 23.329 62.494 -35.82 1 44.05 ? O HOH 636 C 1 HETATM 4463 O O HOH . . . I 5 16.739 74.99 -27.635 1 34.45 ? O HOH 645 C 1 HETATM 4464 O O HOH . . . I 5 -2.747 62.236 -18.959 1 51.72 ? O HOH 652 C 1 HETATM 4465 O O HOH . . . I 5 21.437 58.13 -27.166 1 44.51 ? O HOH 655 C 1 HETATM 4466 O O HOH . . . I 5 20.214 58.74 -36.056 1 47.44 ? O HOH 656 C 1 HETATM 4467 O O HOH . . . I 5 15.915 66.391 -16.034 1 44.96 ? O HOH 659 C 1 HETATM 4468 O O HOH . . . I 5 16.874 60.354 -21.901 1 39.78 ? O HOH 660 C 1 HETATM 4469 O O HOH . . . I 5 -6.306 64.692 -18.758 1 14.12 ? O HOH 672 C 1 HETATM 4470 O O HOH . . . I 5 21.194 62.919 -31.519 1 55 ? O HOH 677 C 1 HETATM 4471 O O HOH . . . I 5 20.66 75.297 -23.813 1 41.23 ? O HOH 692 C 1 HETATM 4472 O O HOH . . . I 5 -1.234 68.669 -34.146 1 48.42 ? O HOH 699 C 1 HETATM 4473 O O HOH . . . I 5 -4.841 71.213 -27.538 1 47.07 ? O HOH 700 C 1 HETATM 4474 O O HOH . . . I 5 -1.095 63.024 -23.484 1 43.34 ? O HOH 701 C 1 HETATM 4475 O O HOH . . . I 5 16.283 79.208 -26.983 1 49.4 ? O HOH 702 C 1 HETATM 4476 O O HOH . . . I 5 19.179 59.427 -27.503 1 47.32 ? O HOH 706 C 1 HETATM 4477 O O HOH . . . I 5 22.551 57.921 -34.154 1 55 ? O HOH 707 C 1 HETATM 4478 O O HOH . . . I 5 22.568 54.84 -35.215 1 28.25 ? O HOH 708 C 1 HETATM 4479 O O HOH . . . I 5 37.11 60.913 -39.945 1 20.63 ? O HOH 709 C 1 HETATM 4480 O O HOH . . . I 5 39.915 65.768 -33.913 1 55 ? O HOH 710 C 1 HETATM 4481 O O HOH . . . I 5 30.547 58.805 -30.327 1 32.03 ? O HOH 715 C 1 HETATM 4482 O O HOH . . . I 5 24.361 53.539 -32.522 1 43.87 ? O HOH 724 C 1 HETATM 4483 O O HOH . . . J 5 70.347 58.185 -8.109 1 55 ? O HOH 475 D 1 HETATM 4484 O O HOH . . . J 5 64.471 44.79 -17.048 1 46.14 ? O HOH 476 D 1 HETATM 4485 O O HOH . . . J 5 51.769 43.366 -8.088 1 32.45 ? O HOH 477 D 1 HETATM 4486 O O HOH . . . J 5 53.137 40.252 -11.712 1 55 ? O HOH 478 D 1 HETATM 4487 O O HOH . . . J 5 60.531 36.463 -9.174 1 38.78 ? O HOH 479 D 1 HETATM 4488 O O HOH . . . J 5 58.862 36.585 -19.509 1 54.25 ? O HOH 480 D 1 HETATM 4489 O O HOH . . . J 5 66.89 46.517 -12.427 1 27.96 ? O HOH 481 D 1 HETATM 4490 O O HOH . . . J 5 73.157 47.205 -13.109 1 53.02 ? O HOH 482 D 1 HETATM 4491 O O HOH . . . J 5 65.406 39.582 13.133 1 28.43 ? O HOH 485 D 1 HETATM 4492 O O HOH . . . J 5 62.621 47.039 14.604 1 52.46 ? O HOH 486 D 1 HETATM 4493 O O HOH . . . J 5 65.155 39.397 -1.228 1 20.94 ? O HOH 489 D 1 HETATM 4494 O O HOH . . . J 5 46.206 49.808 -17.576 1 35.36 ? O HOH 490 D 1 HETATM 4495 O O HOH . . . J 5 42.855 63.733 -22.373 1 33.69 ? O HOH 493 D 1 HETATM 4496 O O HOH . . . J 5 51.508 67.455 -17.121 1 37.41 ? O HOH 512 D 1 HETATM 4497 O O HOH . . . J 5 55.844 44.029 14.113 1 40.33 ? O HOH 517 D 1 HETATM 4498 O O HOH . . . J 5 57.886 44.135 10.476 1 41.36 ? O HOH 518 D 1 HETATM 4499 O O HOH . . . J 5 51.555 62.372 -24.432 1 27.58 ? O HOH 524 D 1 HETATM 4500 O O HOH . . . J 5 43.711 56.235 -28.355 1 26.56 ? O HOH 525 D 1 HETATM 4501 O O HOH . . . J 5 60.736 42.023 8.755 1 40.46 ? O HOH 529 D 1 HETATM 4502 O O HOH . . . J 5 56.046 49.978 8.883 1 27.41 ? O HOH 530 D 1 HETATM 4503 O O HOH . . . J 5 70.091 40.615 -3.93 1 22.25 ? O HOH 533 D 1 HETATM 4504 O O HOH . . . J 5 67.001 53.08 -8.644 1 42.15 ? O HOH 534 D 1 HETATM 4505 O O HOH . . . J 5 70.597 45.672 7.197 1 19.93 ? O HOH 535 D 1 HETATM 4506 O O HOH . . . J 5 56.99 37.442 -11.269 1 32.19 ? O HOH 538 D 1 HETATM 4507 O O HOH . . . J 5 65.265 35.444 -10.17 1 34.93 ? O HOH 539 D 1 HETATM 4508 O O HOH . . . J 5 62.109 37.199 -7.114 1 52.71 ? O HOH 540 D 1 HETATM 4509 O O HOH . . . J 5 42.794 68.731 -22.407 1 35.15 ? O HOH 547 D 1 HETATM 4510 O O HOH . . . J 5 46.123 70.632 -24.405 1 35.29 ? O HOH 548 D 1 HETATM 4511 O O HOH . . . J 5 67.748 49.985 -8.437 1 10.22 ? O HOH 549 D 1 HETATM 4512 O O HOH . . . J 5 74.545 45.447 -9.233 1 51.32 ? O HOH 550 D 1 HETATM 4513 O O HOH . . . J 5 54.585 44.617 -19.064 1 26.7 ? O HOH 551 D 1 HETATM 4514 O O HOH . . . J 5 53.794 42.969 -10.618 1 50.8 ? O HOH 552 D 1 HETATM 4515 O O HOH . . . J 5 49.037 44.429 -18.075 1 37.42 ? O HOH 553 D 1 HETATM 4516 O O HOH . . . J 5 48.762 48.216 -18.826 1 27.63 ? O HOH 554 D 1 HETATM 4517 O O HOH . . . J 5 49.442 65.308 -24.106 1 24.91 ? O HOH 556 D 1 HETATM 4518 O O HOH . . . J 5 49.882 70.093 -21.008 1 35.27 ? O HOH 557 D 1 HETATM 4519 O O HOH . . . J 5 43.056 66.665 -27.299 1 47.52 ? O HOH 558 D 1 HETATM 4520 O O HOH . . . J 5 60.509 38.551 -10.754 1 46.62 ? O HOH 567 D 1 HETATM 4521 O O HOH . . . J 5 58.263 43.649 7.952 1 45.35 ? O HOH 582 D 1 HETATM 4522 O O HOH . . . J 5 68.602 58.415 -1.102 1 26.82 ? O HOH 584 D 1 HETATM 4523 O O HOH . . . J 5 62.961 41.331 -17.673 1 36.46 ? O HOH 585 D 1 HETATM 4524 O O HOH . . . J 5 65.781 42.618 -14.654 1 33.9 ? O HOH 586 D 1 HETATM 4525 O O HOH . . . J 5 57.291 38.952 -20.892 1 45.33 ? O HOH 587 D 1 HETATM 4526 O O HOH . . . J 5 45.117 52.569 -17.172 1 30.91 ? O HOH 588 D 1 HETATM 4527 O O HOH . . . J 5 53.289 60.935 -18.784 1 52 ? O HOH 591 D 1 HETATM 4528 O O HOH . . . J 5 52.176 45.995 -18.77 1 38.67 ? O HOH 601 D 1 HETATM 4529 O O HOH . . . J 5 46.868 43.275 -9.443 1 39.72 ? O HOH 607 D 1 HETATM 4530 O O HOH . . . J 5 43.045 64.995 -15.789 1 49.25 ? O HOH 617 D 1 HETATM 4531 O O HOH . . . J 5 67.269 32.001 17.229 1 48.15 ? O HOH 621 D 1 HETATM 4532 O O HOH . . . J 5 62.211 36.743 13.534 1 46.51 ? O HOH 622 D 1 HETATM 4533 O O HOH . . . J 5 71.63 38.512 -10.357 1 46.87 ? O HOH 624 D 1 HETATM 4534 O O HOH . . . J 5 69.132 49.442 -10.591 1 38.27 ? O HOH 626 D 1 HETATM 4535 O O HOH . . . J 5 42.251 68.919 -19.154 1 38.7 ? O HOH 633 D 1 HETATM 4536 O O HOH . . . J 5 67.973 57.466 -6.149 1 33.81 ? O HOH 642 D 1 HETATM 4537 O O HOH . . . J 5 50.302 66.708 -28.579 1 42.56 ? O HOH 643 D 1 HETATM 4538 O O HOH . . . J 5 49.016 61.067 -28.672 1 53.81 ? O HOH 644 D 1 HETATM 4539 O O HOH . . . J 5 55.217 38.453 -8.585 1 51.32 ? O HOH 666 D 1 HETATM 4540 O O HOH . . . J 5 55.814 43.041 -8.509 1 19.14 ? O HOH 667 D 1 HETATM 4541 O O HOH . . . J 5 62.561 34.808 -12.282 1 30.86 ? O HOH 668 D 1 HETATM 4542 O O HOH . . . J 5 66.797 49.407 15.098 1 55 ? O HOH 669 D 1 HETATM 4543 O O HOH . . . J 5 56.396 41.212 -19.75 1 52.13 ? O HOH 683 D 1 HETATM 4544 O O HOH . . . J 5 50.283 38.631 -15.757 1 35.91 ? O HOH 695 D 1 HETATM 4545 O O HOH . . . J 5 58.305 42.736 -8.09 1 44.09 ? O HOH 696 D 1 HETATM 4546 O O HOH . . . J 5 61.189 39.93 -7.739 1 53.41 ? O HOH 697 D 1 HETATM 4547 O O HOH . . . J 5 68.551 53.858 -6.671 1 43.38 ? O HOH 713 D 1 HETATM 4548 O O HOH . . . J 5 66.847 51.437 8.723 1 43.84 ? O HOH 714 D 1 HETATM 4549 O O HOH . . . J 5 65.905 52.52 14.043 1 53.8 ? O HOH 742 D 1 HETATM 4550 O O HOH . . . J 5 69.799 45.512 1.693 1 51.26 ? O HOH 749 D 1 HETATM 4551 O O HOH . . . J 5 63.835 52.551 11.873 1 41.86 ? O HOH 752 D 1 HETATM 4552 O O HOH . . . J 5 61.683 51.699 14.595 1 39.64 ? O HOH 753 D 1 HETATM 4553 O O HOH . . . J 5 70.864 48.989 -15.635 1 55 ? O HOH 755 D 1 HETATM 4554 O O HOH . . . K 5 67.397 35.573 10.316 1 20.55 ? O HOH 483 E 1 HETATM 4555 O O HOH . . . K 5 67.927 39.018 11.403 1 28.29 ? O HOH 484 E 1 HETATM 4556 O O HOH . . . K 5 63.705 52.517 -0.832 1 36.53 ? O HOH 487 E 1 HETATM 4557 O O HOH . . . K 5 65.354 49.889 -4.492 1 49.78 ? O HOH 488 E 1 HETATM 4558 O O HOH . . . K 5 74.697 45.4 5.86 1 44.7 ? O HOH 515 E 1 HETATM 4559 O O HOH . . . K 5 75.656 39.879 3.425 1 32.51 ? O HOH 516 E 1 HETATM 4560 O O HOH . . . K 5 67.795 33.325 3.865 1 46.58 ? O HOH 519 E 1 HETATM 4561 O O HOH . . . K 5 72.727 49.11 4.087 1 29.56 ? O HOH 520 E 1 HETATM 4562 O O HOH . . . K 5 56.084 57.66 -19.059 1 22.64 ? O HOH 521 E 1 HETATM 4563 O O HOH . . . K 5 76.028 51.424 12 1 34.44 ? O HOH 531 E 1 HETATM 4564 O O HOH . . . K 5 72.935 51.041 11.055 1 31.9 ? O HOH 536 E 1 HETATM 4565 O O HOH . . . K 5 72.141 46.46 4.12 1 52 ? O HOH 537 E 1 HETATM 4566 O O HOH . . . K 5 57.218 36.663 5.877 1 21.3 ? O HOH 543 E 1 HETATM 4567 O O HOH . . . K 5 65.31 39.55 9.706 1 33.24 ? O HOH 544 E 1 HETATM 4568 O O HOH . . . K 5 69.997 37.575 10.818 1 55 ? O HOH 566 E 1 HETATM 4569 O O HOH . . . K 5 75.565 35.395 7.04 1 33.9 ? O HOH 570 E 1 HETATM 4570 O O HOH . . . K 5 70.867 49.37 11.889 1 35.98 ? O HOH 571 E 1 HETATM 4571 O O HOH . . . K 5 69.335 38.156 1.355 1 38.59 ? O HOH 577 E 1 HETATM 4572 O O HOH . . . K 5 73.936 49.676 13.646 1 47.86 ? O HOH 578 E 1 HETATM 4573 O O HOH . . . K 5 73.413 46.396 8.669 1 43.69 ? O HOH 579 E 1 HETATM 4574 O O HOH . . . K 5 81.229 50.58 8.324 1 37.52 ? O HOH 580 E 1 HETATM 4575 O O HOH . . . K 5 81.781 42.29 10.185 1 25.63 ? O HOH 581 E 1 HETATM 4576 O O HOH . . . K 5 63.154 49.753 0.787 1 20.16 ? O HOH 583 E 1 HETATM 4577 O O HOH . . . K 5 52.394 48.873 -30.007 1 53.55 ? O HOH 590 E 1 HETATM 4578 O O HOH . . . K 5 61.104 54.976 -26.847 1 47.94 ? O HOH 604 E 1 HETATM 4579 O O HOH . . . K 5 57.666 55.211 -26.018 1 50.15 ? O HOH 605 E 1 HETATM 4580 O O HOH . . . K 5 60.039 55.864 -23.59 1 55 ? O HOH 606 E 1 HETATM 4581 O O HOH . . . K 5 60.1 41.365 -5.201 1 45.95 ? O HOH 618 E 1 HETATM 4582 O O HOH . . . K 5 70.637 38.501 14.29 1 46.42 ? O HOH 619 E 1 HETATM 4583 O O HOH . . . K 5 73.29 40.555 14.035 1 41.72 ? O HOH 620 E 1 HETATM 4584 O O HOH . . . K 5 57.193 39.22 8.721 1 37.63 ? O HOH 623 E 1 HETATM 4585 O O HOH . . . K 5 66.092 50.61 -10.399 1 23.91 ? O HOH 625 E 1 HETATM 4586 O O HOH . . . K 5 77.611 47.325 18.44 1 35.78 ? O HOH 639 E 1 HETATM 4587 O O HOH . . . K 5 71.268 40.221 1.712 1 47 ? O HOH 640 E 1 HETATM 4588 O O HOH . . . K 5 64.841 55.304 -2.212 1 38.46 ? O HOH 641 E 1 HETATM 4589 O O HOH . . . K 5 60.211 47.358 -24.602 1 44.79 ? O HOH 646 E 1 HETATM 4590 O O HOH . . . K 5 57.361 49.302 -22.833 1 33.4 ? O HOH 647 E 1 HETATM 4591 O O HOH . . . K 5 57.9 46.482 -21.158 1 49.78 ? O HOH 684 E 1 HETATM 4592 O O HOH . . . K 5 57.827 43.936 -4.996 1 54.36 ? O HOH 685 E 1 HETATM 4593 O O HOH . . . K 5 80.651 48.325 11.022 1 29.52 ? O HOH 686 E 1 HETATM 4594 O O HOH . . . K 5 79.286 51.604 13.129 1 49.66 ? O HOH 687 E 1 HETATM 4595 O O HOH . . . K 5 80.238 44.021 6.912 1 45.95 ? O HOH 688 E 1 HETATM 4596 O O HOH . . . K 5 60.733 33.245 7.305 1 55 ? O HOH 743 E 1 HETATM 4597 O O HOH . . . K 5 77.556 43.536 6.417 1 53.41 ? O HOH 750 E 1 HETATM 4598 O O HOH . . . K 5 74.125 33.302 1.512 1 55 ? O HOH 751 E 1 HETATM 4599 O O HOH . . . K 5 58.691 40.778 -0.272 1 53.41 ? O HOH 754 E 1 HETATM 4600 O O HOH . . . K 5 65.062 57.859 -15.43 1 51.71 ? O HOH 756 E 1 HETATM 4601 O O HOH . . . L 5 39.601 51.8 -14.163 1 48.63 ? O HOH 491 F 1 HETATM 4602 O O HOH . . . L 5 42.338 57.424 -18.088 1 30.52 ? O HOH 492 F 1 HETATM 4603 O O HOH . . . L 5 40.611 68.254 -26.386 1 43.31 ? O HOH 494 F 1 HETATM 4604 O O HOH . . . L 5 36.111 75.412 -28.364 1 44.29 ? O HOH 495 F 1 HETATM 4605 O O HOH . . . L 5 38.325 74.842 -20.69 1 29.66 ? O HOH 496 F 1 HETATM 4606 O O HOH . . . L 5 28.87 71.233 -37.894 1 27.7 ? O HOH 501 F 1 HETATM 4607 O O HOH . . . L 5 20.912 72.874 -29.01 1 44.34 ? O HOH 503 F 1 HETATM 4608 O O HOH . . . L 5 13.937 66.994 -20.653 1 23.17 ? O HOH 504 F 1 HETATM 4609 O O HOH . . . L 5 10.104 59.707 -27.834 1 40.2 ? O HOH 507 F 1 HETATM 4610 O O HOH . . . L 5 8.864 68.297 -31.113 1 39.94 ? O HOH 508 F 1 HETATM 4611 O O HOH . . . L 5 7.068 68.916 -33.354 1 47.65 ? O HOH 509 F 1 HETATM 4612 O O HOH . . . L 5 11.412 69.749 -31.428 1 17.9 ? O HOH 510 F 1 HETATM 4613 O O HOH . . . L 5 40.64 65.256 -22.789 1 23.04 ? O HOH 513 F 1 HETATM 4614 O O HOH . . . L 5 35.254 72.551 -20.118 1 55 ? O HOH 514 F 1 HETATM 4615 O O HOH . . . L 5 51.575 55.673 -25.93 1 33.99 ? O HOH 522 F 1 HETATM 4616 O O HOH . . . L 5 41.795 46.087 -19.656 1 38.63 ? O HOH 523 F 1 HETATM 4617 O O HOH . . . L 5 15.802 70.478 -35.327 1 35.2 ? O HOH 526 F 1 HETATM 4618 O O HOH . . . L 5 6.392 61.612 -26.066 1 23.72 ? O HOH 527 F 1 HETATM 4619 O O HOH . . . L 5 29.124 79.776 -34.852 1 32.63 ? O HOH 528 F 1 HETATM 4620 O O HOH . . . L 5 37.883 51.549 -24.595 1 54.07 ? O HOH 541 F 1 HETATM 4621 O O HOH . . . L 5 34.835 50.547 -20.628 1 30.94 ? O HOH 542 F 1 HETATM 4622 O O HOH . . . L 5 31.162 76.662 -22.119 1 55 ? O HOH 559 F 1 HETATM 4623 O O HOH . . . L 5 31.06 70.006 -34.2 1 16.86 ? O HOH 560 F 1 HETATM 4624 O O HOH . . . L 5 16.542 71.808 -32.219 1 21.1 ? O HOH 563 F 1 HETATM 4625 O O HOH . . . L 5 14.867 68.245 -36.351 1 34.11 ? O HOH 564 F 1 HETATM 4626 O O HOH . . . L 5 18.549 64.506 -40.441 1 32.89 ? O HOH 575 F 1 HETATM 4627 O O HOH . . . L 5 45.887 44.599 -27.592 1 37.29 ? O HOH 589 F 1 HETATM 4628 O O HOH . . . L 5 35.632 50.257 -23.883 1 50.89 ? O HOH 592 F 1 HETATM 4629 O O HOH . . . L 5 22.784 72.471 -27.076 1 42.58 ? O HOH 596 F 1 HETATM 4630 O O HOH . . . L 5 7.194 58.282 -22.777 1 48.95 ? O HOH 599 F 1 HETATM 4631 O O HOH . . . L 5 2.172 75.065 -25.769 1 29.07 ? O HOH 602 F 1 HETATM 4632 O O HOH . . . L 5 6.522 79.928 -16.01 1 25.22 ? O HOH 603 F 1 HETATM 4633 O O HOH . . . L 5 43.025 43.992 -21.855 1 29.25 ? O HOH 608 F 1 HETATM 4634 O O HOH . . . L 5 7.478 77.422 -10.24 1 18.53 ? O HOH 610 F 1 HETATM 4635 O O HOH . . . L 5 17.066 57.43 -29.734 1 29.65 ? O HOH 613 F 1 HETATM 4636 O O HOH . . . L 5 27.442 72.109 -25.068 1 16.67 ? O HOH 614 F 1 HETATM 4637 O O HOH . . . L 5 29.667 73.505 -25.82 1 28.54 ? O HOH 615 F 1 HETATM 4638 O O HOH . . . L 5 34.311 76.445 -23.875 1 49.17 ? O HOH 616 F 1 HETATM 4639 O O HOH . . . L 5 40.192 64.519 -16.676 1 55 ? O HOH 627 F 1 HETATM 4640 O O HOH . . . L 5 4.897 63.696 -25.327 1 38.66 ? O HOH 628 F 1 HETATM 4641 O O HOH . . . L 5 13.729 70.695 -32.59 1 37.63 ? O HOH 629 F 1 HETATM 4642 O O HOH . . . L 5 40.317 69.089 -23.974 1 54.97 ? O HOH 630 F 1 HETATM 4643 O O HOH . . . L 5 31.852 69.051 -22.413 1 36.54 ? O HOH 632 F 1 HETATM 4644 O O HOH . . . L 5 37.512 63.501 -14.722 1 25.25 ? O HOH 634 F 1 HETATM 4645 O O HOH . . . L 5 25.176 68.661 -35.141 1 49.11 ? O HOH 637 F 1 HETATM 4646 O O HOH . . . L 5 4.653 68.424 -33.675 1 22.79 ? O HOH 648 F 1 HETATM 4647 O O HOH . . . L 5 4.431 77.755 -22.149 1 41.86 ? O HOH 649 F 1 HETATM 4648 O O HOH . . . L 5 7.296 75.601 -12.699 1 33.31 ? O HOH 650 F 1 HETATM 4649 O O HOH . . . L 5 6.998 71.561 -11.947 1 37.29 ? O HOH 651 F 1 HETATM 4650 O O HOH . . . L 5 7.933 58.041 -25.945 1 30.99 ? O HOH 653 F 1 HETATM 4651 O O HOH . . . L 5 13.763 61.04 -18.03 1 47.96 ? O HOH 658 F 1 HETATM 4652 O O HOH . . . L 5 33.756 72.777 -22.367 1 46.41 ? O HOH 661 F 1 HETATM 4653 O O HOH . . . L 5 54.464 46.698 -24.996 1 46.73 ? O HOH 662 F 1 HETATM 4654 O O HOH . . . L 5 36.668 53.614 -22.756 1 41.75 ? O HOH 663 F 1 HETATM 4655 O O HOH . . . L 5 7.813 79.582 -18.457 1 37.6 ? O HOH 670 F 1 HETATM 4656 O O HOH . . . L 5 8.196 65.636 -13.058 1 54.25 ? O HOH 671 F 1 HETATM 4657 O O HOH . . . L 5 9.648 63.288 -15.403 1 38.99 ? O HOH 673 F 1 HETATM 4658 O O HOH . . . L 5 8.696 62.103 -24.916 1 50.52 ? O HOH 674 F 1 HETATM 4659 O O HOH . . . L 5 14.733 66.217 -23.05 1 35.25 ? O HOH 675 F 1 HETATM 4660 O O HOH . . . L 5 11.389 72.474 -31.016 1 46.75 ? O HOH 676 F 1 HETATM 4661 O O HOH . . . L 5 12.114 58.988 -34.21 1 53.56 ? O HOH 678 F 1 HETATM 4662 O O HOH . . . L 5 35.294 69.551 -30.893 1 45.99 ? O HOH 679 F 1 HETATM 4663 O O HOH . . . L 5 41.412 63.169 -19.944 1 43.35 ? O HOH 681 F 1 HETATM 4664 O O HOH . . . L 5 43.289 54.324 -18.513 1 55 ? O HOH 682 F 1 HETATM 4665 O O HOH . . . L 5 9.751 71.706 -11.911 1 32.94 ? O HOH 689 F 1 HETATM 4666 O O HOH . . . L 5 7.616 61.298 -20.989 1 38.13 ? O HOH 690 F 1 HETATM 4667 O O HOH . . . L 5 2.925 75.398 -8.79 1 51.05 ? O HOH 691 F 1 HETATM 4668 O O HOH . . . L 5 25.48 73.849 -27.535 1 49.54 ? O HOH 693 F 1 HETATM 4669 O O HOH . . . L 5 9.405 78.692 -15.849 1 48.02 ? O HOH 703 F 1 HETATM 4670 O O HOH . . . L 5 3.752 75.722 -12.148 1 54.69 ? O HOH 704 F 1 HETATM 4671 O O HOH . . . L 5 38.687 69.451 -28.246 1 49.88 ? O HOH 711 F 1 HETATM 4672 O O HOH . . . L 5 37.106 67.659 -32.437 1 39.11 ? O HOH 712 F 1 HETATM 4673 O O HOH . . . L 5 20.319 73.578 -33.478 1 45.67 ? O HOH 716 F 1 HETATM 4674 O O HOH . . . L 5 6.36 63.92 -15.465 1 52.65 ? O HOH 718 F 1 HETATM 4675 O O HOH . . . L 5 26.865 78.212 -29.056 1 55 ? O HOH 748 F 1 HETATM 4676 O O HOH . . . M 5 10.284 72.559 -8.903 1 22.85 ? O HOH 611 A 1 HETATM 4677 O O HOH . . . M 5 9.255 57.324 -28.987 1 55 ? O HOH 654 A 1 HETATM 4678 O O HOH . . . M 5 21.678 54.651 -24.966 1 43.43 ? O HOH 657 A 1 HETATM 4679 O O HOH . . . M 5 7.4 73.484 -9.214 1 47.11 ? O HOH 705 A 1 HETATM 4680 O O HOH . . . M 5 17.557 61.852 -14.892 1 42.94 ? O HOH 717 A 1 HETATM 4681 O O HOH . . . M 5 11.375 59.5 -14.354 1 52.68 ? O HOH 719 A 1 HETATM 4682 O O HOH . . . M 5 12.614 53.284 -14.492 1 51.76 ? O HOH 720 A 1 HETATM 4683 O O HOH . . . M 5 13.058 60.579 -10.316 1 49.73 ? O HOH 721 A 1 HETATM 4684 O O HOH . . . M 5 28.816 53.412 -29.637 1 39.73 ? O HOH 722 A 1 HETATM 4685 O O HOH . . . M 5 21.255 54.038 -29.711 1 41.83 ? O HOH 723 A 1 HETATM 4686 O O HOH . . . M 5 38.936 47.409 -18.387 1 40.91 ? O HOH 725 A 1 HETATM 4687 O O HOH . . . M 5 41.262 47.175 -17.411 1 38.05 ? O HOH 726 A 1 HETATM 4688 O O HOH . . . M 5 12.478 74.038 6.484 1 49.67 ? O HOH 734 A 1 HETATM 4689 O O HOH . . . M 5 18.509 73.301 5.314 1 43.09 ? O HOH 735 A 1 HETATM 4690 O O HOH . . . M 5 19.75 65.654 -12.399 1 25.25 ? O HOH 736 A 1 HETATM 4691 O O HOH . . . M 5 23.38 68.251 -12.222 1 25.18 ? O HOH 737 A 1 HETATM 4692 O O HOH . . . M 5 14.892 62.388 -11.516 1 41.1 ? O HOH 738 A 1 HETATM 4693 O O HOH . . . M 5 24.435 69.769 -18.274 1 48.14 ? O HOH 744 A 1 HETATM 4694 O O HOH . . . M 5 25.815 69.476 -21.119 1 48.69 ? O HOH 745 A 1 HETATM 4695 O O HOH . . . M 5 27.956 67.774 -19.811 1 55 ? O HOH 746 A 1 HETATM 4696 O O HOH . . . M 5 26.553 66.389 -18.032 1 51.67 ? O HOH 747 A 1 HETATM 4697 O O HOH . . . N 5 59.562 53.896 4.476 1 30.56 ? O HOH 532 B 1 HETATM 4698 O O HOH . . . N 5 55.057 58.699 -15.558 1 44.05 ? O HOH 555 B 1 HETATM 4699 O O HOH . . . N 5 59.004 61.481 -14.106 1 55 ? O HOH 638 B 1 HETATM 4700 O O HOH . . . N 5 40.467 58.019 -13.975 1 51.91 ? O HOH 664 B 1 HETATM 4701 O O HOH . . . N 5 43.433 63.243 -13.179 1 53.31 ? O HOH 665 B 1 HETATM 4702 O O HOH . . . N 5 37.656 60.746 -12.566 1 55 ? O HOH 680 B 1 HETATM 4703 O O HOH . . . N 5 27.051 28.112 9.958 1 40.96 ? O HOH 694 B 1 HETATM 4704 O O HOH . . . N 5 66.35 59.431 7.53 1 46.96 ? O HOH 698 B 1 HETATM 4705 O O HOH . . . N 5 50.447 47.743 -5.108 1 51.54 ? O HOH 727 B 1 HETATM 4706 O O HOH . . . N 5 47.146 45.975 -3.411 1 42.22 ? O HOH 728 B 1 HETATM 4707 O O HOH . . . N 5 46.157 49.437 -7.502 1 53.47 ? O HOH 729 B 1 HETATM 4708 O O HOH . . . N 5 43.808 40.145 -13.034 1 30.09 ? O HOH 730 B 1 HETATM 4709 O O HOH . . . N 5 36.05 55.545 6.786 1 37.49 ? O HOH 731 B 1 HETATM 4710 O O HOH . . . N 5 38.361 59.27 3.275 1 53.62 ? O HOH 732 B 1 HETATM 4711 O O HOH . . . N 5 40.217 64.375 2.797 1 44.11 ? O HOH 733 B 1 HETATM 4712 O O HOH . . . N 5 41.541 53.966 -8.409 1 51.18 ? O HOH 739 B 1 HETATM 4713 O O HOH . . . N 5 39.178 56.148 -9.152 1 32.47 ? O HOH 740 B 1 HETATM 4714 O O HOH . . . N 5 40.084 58.973 -11.133 1 51.6 ? O HOH 741 B 1 HETATM 4715 O O HOH . . . N 5 45.75 42.963 -13.26 1 55 ? O HOH 757 B 1 HETATM 4716 O O HOH . . . N 5 53.894 43.192 17.506 1 50.14 ? O HOH 758 B 1 HETATM 4717 O O HOH . . . N 5 51.308 41.624 18.445 1 44.78 ? O HOH 759 B 1 HETATM 4718 O O HOH . . . N 5 51.831 41.946 22.916 1 43.08 ? O HOH 760 B 1 # loop_ _pdbx_poly_seq_scheme.asym_id _pdbx_poly_seq_scheme.entity_id _pdbx_poly_seq_scheme.seq_id _pdbx_poly_seq_scheme.mon_id _pdbx_poly_seq_scheme.ndb_seq_num _pdbx_poly_seq_scheme.pdb_seq_num _pdbx_poly_seq_scheme.auth_seq_num _pdbx_poly_seq_scheme.pdb_mon_id _pdbx_poly_seq_scheme.auth_mon_id _pdbx_poly_seq_scheme.pdb_strand_id _pdbx_poly_seq_scheme.pdb_ins_code _pdbx_poly_seq_scheme.hetero A 1 1 DG 1 -5 -5 DG G C . n A 1 2 DC 2 -4 -4 DC C C . n A 1 3 DG 3 -3 -3 DG G C . n A 1 4 DA 4 -2 -2 DA A C . n A 1 5 DA 5 -1 -1 DA A C . n A 1 6 DA 6 1 1 DA A C . n A 1 7 DA 7 2 2 DA A C . n A 1 8 DG 8 3 3 DG G C . n A 1 9 DT 9 4 4 DT T C . n A 1 10 DG 10 5 5 DG G C . n A 1 11 DT 11 6 6 DT T C . n A 1 12 DG 12 7 7 DG G C . n A 1 13 DA 13 8 8 DA A C . n A 1 14 DC 14 9 9 DC C C . n B 2 1 DA 1 10 10 DA A D . n B 2 2 DT 2 11 11 DT T D . n B 2 3 DA 3 12 12 DA A D . n B 2 4 DT 4 13 13 DT T D . n B 2 5 DG 5 14 14 DG G D . n B 2 6 DT 6 15 15 DT T D . n B 2 7 DC 7 16 16 DC C D . n B 2 8 DA 8 17 17 DA A D . n B 2 9 DC 9 18 18 DC C D . n B 2 10 DA 10 19 19 DA A D . n B 2 11 DC 11 20 20 DC C D . n B 2 12 DT 12 21 21 DT T D . n B 2 13 DT 13 22 22 DT T D . n B 2 14 DT 14 23 23 DT T D . n B 2 15 DT 15 24 24 DT T D . n B 2 16 DC 16 25 25 DC C D . n B 2 17 DG 17 26 26 DG G D . n C 1 1 DG 1 27 27 DG G E . n C 1 2 DC 2 26 26 DC C E . n C 1 3 DG 3 25 25 DG G E . n C 1 4 DA 4 24 24 DA A E . n C 1 5 DA 5 23 23 DA A E . n C 1 6 DA 6 22 22 DA A E . n C 1 7 DA 7 21 21 DA A E . n C 1 8 DG 8 20 20 DG G E . n C 1 9 DT 9 19 19 DT T E . n C 1 10 DG 10 18 18 DG G E . n C 1 11 DT 11 17 17 DT T E . n C 1 12 DG 12 16 16 DG G E . n C 1 13 DA 13 15 15 DA A E . n C 1 14 DC 14 14 14 DC C E . n D 2 1 DA 1 13 13 DA A F . n D 2 2 DT 2 12 12 DT T F . n D 2 3 DA 3 11 11 DA A F . n D 2 4 DT 4 10 10 DT T F . n D 2 5 DG 5 9 9 DG G F . n D 2 6 DT 6 8 8 DT T F . n D 2 7 DC 7 7 7 DC C F . n D 2 8 DA 8 6 6 DA A F . n D 2 9 DC 9 5 5 DC C F . n D 2 10 DA 10 4 4 DA A F . n D 2 11 DC 11 3 3 DC C F . n D 2 12 DT 12 2 2 DT T F . n D 2 13 DT 13 1 1 DT T F . n D 2 14 DT 14 -1 -1 DT T F . n D 2 15 DT 15 -2 -2 DT T F . n D 2 16 DC 16 -3 -3 DC C F . n D 2 17 DG 17 -4 -4 DG G F . n E 3 1 VAL 1 1 . . . A . n E 3 2 LEU 2 2 . . . A . n E 3 3 GLY 3 3 . . . A . n E 3 4 LYS 4 4 . . . A . n E 3 5 PRO 5 5 . . . A . n E 3 6 GLN 6 6 . . . A . n E 3 7 THR 7 7 . . . A . n E 3 8 ASP 8 8 . . . A . n E 3 9 PRO 9 9 9 PRO PRO A . n E 3 10 THR 10 10 10 THR THR A . n E 3 11 LEU 11 11 11 LEU LEU A . n E 3 12 GLU 12 12 12 GLU GLU A . n E 3 13 TRP 13 13 13 TRP TRP A . n E 3 14 PHE 14 14 14 PHE PHE A . n E 3 15 LEU 15 15 15 LEU LEU A . n E 3 16 SER 16 16 16 SER SER A . n E 3 17 HIS 17 17 17 HIS HIS A . n E 3 18 CYS 18 18 18 CYS CYS A . n E 3 19 HIS 19 19 19 HIS HIS A . n E 3 20 ILE 20 20 20 ILE ILE A . n E 3 21 HIS 21 21 21 HIS HIS A . n E 3 22 LYS 22 22 22 LYS LYS A . n E 3 23 TYR 23 23 23 TYR TYR A . n E 3 24 PRO 24 24 24 PRO PRO A . n E 3 25 SER 25 25 25 SER SER A . n E 3 26 LYS 26 26 26 LYS LYS A . n E 3 27 SER 27 27 27 SER SER A . n E 3 28 THR 28 28 28 THR THR A . n E 3 29 LEU 29 29 29 LEU LEU A . n E 3 30 ILE 30 30 30 ILE ILE A . n E 3 31 HIS 31 31 31 HIS HIS A . n E 3 32 GLN 32 32 32 GLN GLN A . n E 3 33 GLY 33 33 33 GLY GLY A . n E 3 34 GLU 34 34 34 GLU GLU A . n E 3 35 LYS 35 35 35 LYS LYS A . n E 3 36 ALA 36 36 36 ALA ALA A . n E 3 37 GLU 37 37 37 GLU GLU A . n E 3 38 THR 38 38 38 THR THR A . n E 3 39 LEU 39 39 39 LEU LEU A . n E 3 40 TYR 40 40 40 TYR TYR A . n E 3 41 TYR 41 41 41 TYR TYR A . n E 3 42 ILE 42 42 42 ILE ILE A . n E 3 43 VAL 43 43 43 VAL VAL A . n E 3 44 LYS 44 44 44 LYS LYS A . n E 3 45 GLY 45 45 45 GLY GLY A . n E 3 46 SER 46 46 46 SER SER A . n E 3 47 VAL 47 47 47 VAL VAL A . n E 3 48 ALA 48 48 48 ALA ALA A . n E 3 49 VAL 49 49 49 VAL VAL A . n E 3 50 LEU 50 50 50 LEU LEU A . n E 3 51 ILE 51 51 51 ILE ILE A . n E 3 52 LYS 52 52 52 LYS LYS A . n E 3 53 ASP 53 53 53 ASP ASP A . n E 3 54 GLU 54 54 54 GLU GLU A . n E 3 55 GLU 55 55 55 GLU GLU A . n E 3 56 GLY 56 56 56 GLY GLY A . n E 3 57 LYS 57 57 57 LYS LYS A . n E 3 58 GLU 58 58 58 GLU GLU A . n E 3 59 MET 59 59 59 MET MET A . n E 3 60 ILE 60 60 60 ILE ILE A . n E 3 61 LEU 61 61 61 LEU LEU A . n E 3 62 SER 62 62 62 SER SER A . n E 3 63 TYR 63 63 63 TYR TYR A . n E 3 64 LEU 64 64 64 LEU LEU A . n E 3 65 ASN 65 65 65 ASN ASN A . n E 3 66 GLN 66 66 66 GLN GLN A . n E 3 67 GLY 67 67 67 GLY GLY A . n E 3 68 ASP 68 68 68 ASP ASP A . n E 3 69 PHE 69 69 69 PHE PHE A . n E 3 70 ILE 70 70 70 ILE ILE A . n E 3 71 GLY 71 71 71 GLY GLY A . n E 3 72 GLU 72 72 72 GLU GLU A . n E 3 73 LEU 73 73 73 LEU LEU A . n E 3 74 GLY 74 74 74 GLY GLY A . n E 3 75 LEU 75 75 75 LEU LEU A . n E 3 76 PHE 76 76 76 PHE PHE A . n E 3 77 GLU 77 77 77 GLU GLU A . n E 3 78 GLU 78 78 78 GLU GLU A . n E 3 79 GLY 79 79 79 GLY GLY A . n E 3 80 GLN 80 80 80 GLN GLN A . n E 3 81 GLU 81 81 81 GLU GLU A . n E 3 82 ARG 82 82 82 ARG ARG A . n E 3 83 SER 83 83 83 SER SER A . n E 3 84 ALA 84 84 84 ALA ALA A . n E 3 85 TRP 85 85 85 TRP TRP A . n E 3 86 VAL 86 86 86 VAL VAL A . n E 3 87 ARG 87 87 87 ARG ARG A . n E 3 88 ALA 88 88 88 ALA ALA A . n E 3 89 LYS 89 89 89 LYS LYS A . n E 3 90 THR 90 90 90 THR THR A . n E 3 91 ALA 91 91 91 ALA ALA A . n E 3 92 CYS 92 92 92 CYS CYS A . n E 3 93 GLU 93 93 93 GLU GLU A . n E 3 94 VAL 94 94 94 VAL VAL A . n E 3 95 ALA 95 95 95 ALA ALA A . n E 3 96 GLU 96 96 96 GLU GLU A . n E 3 97 ILE 97 97 97 ILE ILE A . n E 3 98 SER 98 98 98 SER SER A . n E 3 99 TYR 99 99 99 TYR TYR A . n E 3 100 LYS 100 100 100 LYS LYS A . n E 3 101 LYS 101 101 101 LYS LYS A . n E 3 102 PHE 102 102 102 PHE PHE A . n E 3 103 ARG 103 103 103 ARG ARG A . n E 3 104 GLN 104 104 104 GLN GLN A . n E 3 105 LEU 105 105 105 LEU LEU A . n E 3 106 ILE 106 106 106 ILE ILE A . n E 3 107 GLN 107 107 107 GLN GLN A . n E 3 108 VAL 108 108 108 VAL VAL A . n E 3 109 ASN 109 109 109 ASN ASN A . n E 3 110 PRO 110 110 110 PRO PRO A . n E 3 111 ASP 111 111 111 ASP ASP A . n E 3 112 ILE 112 112 112 ILE ILE A . n E 3 113 LEU 113 113 113 LEU LEU A . n E 3 114 MET 114 114 114 MET MET A . n E 3 115 ARG 115 115 115 ARG ARG A . n E 3 116 LEU 116 116 116 LEU LEU A . n E 3 117 SER 117 117 117 SER SER A . n E 3 118 ALA 118 118 118 ALA ALA A . n E 3 119 GLN 119 119 119 GLN GLN A . n E 3 120 MET 120 120 120 MET MET A . n E 3 121 ALA 121 121 121 ALA ALA A . n E 3 122 ARG 122 122 122 ARG ARG A . n E 3 123 ARG 123 123 123 ARG ARG A . n E 3 124 LEU 124 124 124 LEU LEU A . n E 3 125 GLN 125 125 125 GLN GLN A . n E 3 126 VAL 126 126 126 VAL VAL A . n E 3 127 THR 127 127 127 THR THR A . n E 3 128 SER 128 128 128 SER SER A . n E 3 129 GLU 129 129 129 GLU GLU A . n E 3 130 LYS 130 130 130 LYS LYS A . n E 3 131 VAL 131 131 131 VAL VAL A . n E 3 132 GLY 132 132 132 GLY GLY A . n E 3 133 ASN 133 133 133 ASN ASN A . n E 3 134 LEU 134 134 134 LEU LEU A . n E 3 135 ALA 135 135 135 ALA ALA A . n E 3 136 PHE 136 136 136 PHE PHE A . n E 3 137 LEU 137 137 137 LEU LEU A . n E 3 138 ASP 138 138 138 ASP ASP A . n E 3 139 VAL 139 139 139 VAL VAL A . n E 3 140 THR 140 140 140 THR THR A . n E 3 141 GLY 141 141 141 GLY GLY A . n E 3 142 ARG 142 142 142 ARG ARG A . n E 3 143 ILE 143 143 143 ILE ILE A . n E 3 144 ALA 144 144 144 ALA ALA A . n E 3 145 GLN 145 145 145 GLN GLN A . n E 3 146 THR 146 146 146 THR THR A . n E 3 147 LEU 147 147 147 LEU LEU A . n E 3 148 LEU 148 148 148 LEU LEU A . n E 3 149 ASN 149 149 149 ASN ASN A . n E 3 150 LEU 150 150 150 LEU LEU A . n E 3 151 ALA 151 151 151 ALA ALA A . n E 3 152 LYS 152 152 152 LYS LYS A . n E 3 153 GLN 153 153 153 GLN GLN A . n E 3 154 PRO 154 154 154 PRO PRO A . n E 3 155 ASP 155 155 155 ASP ASP A . n E 3 156 ALA 156 156 156 ALA ALA A . n E 3 157 MET 157 157 157 MET MET A . n E 3 158 THR 158 158 158 THR THR A . n E 3 159 HIS 159 159 159 HIS HIS A . n E 3 160 PRO 160 160 160 PRO PRO A . n E 3 161 ASP 161 161 161 ASP ASP A . n E 3 162 GLY 162 162 162 GLY GLY A . n E 3 163 MET 163 163 163 MET MET A . n E 3 164 GLN 164 164 164 GLN GLN A . n E 3 165 ILE 165 165 165 ILE ILE A . n E 3 166 LYS 166 166 166 LYS LYS A . n E 3 167 ILE 167 167 167 ILE ILE A . n E 3 168 THR 168 168 168 THR THR A . n E 3 169 ARG 169 169 169 ARG ARG A . n E 3 170 GLN 170 170 170 GLN GLN A . n E 3 171 GLU 171 171 171 GLU GLU A . n E 3 172 ILE 172 172 172 ILE ILE A . n E 3 173 GLY 173 173 173 GLY GLY A . n E 3 174 GLN 174 174 174 GLN GLN A . n E 3 175 ILE 175 175 175 ILE ILE A . n E 3 176 VAL 176 176 176 VAL VAL A . n E 3 177 GLY 177 177 177 GLY GLY A . n E 3 178 CYS 178 178 178 CYS CYS A . n E 3 179 SER 179 179 179 SER SER A . n E 3 180 ARG 180 180 180 ARG ARG A . n E 3 181 GLU 181 181 181 GLU GLU A . n E 3 182 THR 182 182 182 THR THR A . n E 3 183 VAL 183 183 183 VAL VAL A . n E 3 184 GLY 184 184 184 GLY GLY A . n E 3 185 ARG 185 185 185 ARG ARG A . n E 3 186 ILE 186 186 186 ILE ILE A . n E 3 187 LEU 187 187 187 LEU LEU A . n E 3 188 LYS 188 188 188 LYS LYS A . n E 3 189 MET 189 189 189 MET MET A . n E 3 190 LEU 190 190 190 LEU LEU A . n E 3 191 GLU 191 191 191 GLU GLU A . n E 3 192 ASP 192 192 192 ASP ASP A . n E 3 193 GLN 193 193 193 GLN GLN A . n E 3 194 ASN 194 194 194 ASN ASN A . n E 3 195 LEU 195 195 195 LEU LEU A . n E 3 196 ILE 196 196 196 ILE ILE A . n E 3 197 SER 197 197 197 SER SER A . n E 3 198 ALA 198 198 198 ALA ALA A . n E 3 199 HIS 199 199 199 HIS HIS A . n E 3 200 GLY 200 200 200 GLY GLY A . n E 3 201 LYS 201 201 201 LYS LYS A . n E 3 202 THR 202 202 202 THR THR A . n E 3 203 ILE 203 203 203 ILE ILE A . n E 3 204 VAL 204 204 204 VAL VAL A . n E 3 205 VAL 205 205 205 VAL VAL A . n E 3 206 TYR 206 206 206 TYR TYR A . n E 3 207 GLY 207 207 207 GLY GLY A . n E 3 208 THR 208 208 . . . A . n E 3 209 ARG 209 209 . . . A . n F 3 1 VAL 1 1 . . . B . n F 3 2 LEU 2 2 . . . B . n F 3 3 GLY 3 3 . . . B . n F 3 4 LYS 4 4 . . . B . n F 3 5 PRO 5 5 . . . B . n F 3 6 GLN 6 6 . . . B . n F 3 7 THR 7 7 . . . B . n F 3 8 ASP 8 8 . . . B . n F 3 9 PRO 9 9 9 PRO PRO B . n F 3 10 THR 10 10 10 THR THR B . n F 3 11 LEU 11 11 11 LEU LEU B . n F 3 12 GLU 12 12 12 GLU GLU B . n F 3 13 TRP 13 13 13 TRP TRP B . n F 3 14 PHE 14 14 14 PHE PHE B . n F 3 15 LEU 15 15 15 LEU LEU B . n F 3 16 SER 16 16 16 SER SER B . n F 3 17 HIS 17 17 17 HIS HIS B . n F 3 18 CYS 18 18 18 CYS CYS B . n F 3 19 HIS 19 19 19 HIS HIS B . n F 3 20 ILE 20 20 20 ILE ILE B . n F 3 21 HIS 21 21 21 HIS HIS B . n F 3 22 LYS 22 22 22 LYS LYS B . n F 3 23 TYR 23 23 23 TYR TYR B . n F 3 24 PRO 24 24 24 PRO PRO B . n F 3 25 SER 25 25 25 SER SER B . n F 3 26 LYS 26 26 26 LYS LYS B . n F 3 27 SER 27 27 27 SER SER B . n F 3 28 THR 28 28 28 THR THR B . n F 3 29 LEU 29 29 29 LEU LEU B . n F 3 30 ILE 30 30 30 ILE ILE B . n F 3 31 HIS 31 31 31 HIS HIS B . n F 3 32 GLN 32 32 32 GLN GLN B . n F 3 33 GLY 33 33 33 GLY GLY B . n F 3 34 GLU 34 34 34 GLU GLU B . n F 3 35 LYS 35 35 35 LYS LYS B . n F 3 36 ALA 36 36 36 ALA ALA B . n F 3 37 GLU 37 37 37 GLU GLU B . n F 3 38 THR 38 38 38 THR THR B . n F 3 39 LEU 39 39 39 LEU LEU B . n F 3 40 TYR 40 40 40 TYR TYR B . n F 3 41 TYR 41 41 41 TYR TYR B . n F 3 42 ILE 42 42 42 ILE ILE B . n F 3 43 VAL 43 43 43 VAL VAL B . n F 3 44 LYS 44 44 44 LYS LYS B . n F 3 45 GLY 45 45 45 GLY GLY B . n F 3 46 SER 46 46 46 SER SER B . n F 3 47 VAL 47 47 47 VAL VAL B . n F 3 48 ALA 48 48 48 ALA ALA B . n F 3 49 VAL 49 49 49 VAL VAL B . n F 3 50 LEU 50 50 50 LEU LEU B . n F 3 51 ILE 51 51 51 ILE ILE B . n F 3 52 LYS 52 52 52 LYS LYS B . n F 3 53 ASP 53 53 53 ASP ASP B . n F 3 54 GLU 54 54 54 GLU GLU B . n F 3 55 GLU 55 55 55 GLU GLU B . n F 3 56 GLY 56 56 56 GLY GLY B . n F 3 57 LYS 57 57 57 LYS LYS B . n F 3 58 GLU 58 58 58 GLU GLU B . n F 3 59 MET 59 59 59 MET MET B . n F 3 60 ILE 60 60 60 ILE ILE B . n F 3 61 LEU 61 61 61 LEU LEU B . n F 3 62 SER 62 62 62 SER SER B . n F 3 63 TYR 63 63 63 TYR TYR B . n F 3 64 LEU 64 64 64 LEU LEU B . n F 3 65 ASN 65 65 65 ASN ASN B . n F 3 66 GLN 66 66 66 GLN GLN B . n F 3 67 GLY 67 67 67 GLY GLY B . n F 3 68 ASP 68 68 68 ASP ASP B . n F 3 69 PHE 69 69 69 PHE PHE B . n F 3 70 ILE 70 70 70 ILE ILE B . n F 3 71 GLY 71 71 71 GLY GLY B . n F 3 72 GLU 72 72 72 GLU GLU B . n F 3 73 LEU 73 73 73 LEU LEU B . n F 3 74 GLY 74 74 74 GLY GLY B . n F 3 75 LEU 75 75 75 LEU LEU B . n F 3 76 PHE 76 76 76 PHE PHE B . n F 3 77 GLU 77 77 77 GLU GLU B . n F 3 78 GLU 78 78 78 GLU GLU B . n F 3 79 GLY 79 79 79 GLY GLY B . n F 3 80 GLN 80 80 80 GLN GLN B . n F 3 81 GLU 81 81 81 GLU GLU B . n F 3 82 ARG 82 82 82 ARG ARG B . n F 3 83 SER 83 83 83 SER SER B . n F 3 84 ALA 84 84 84 ALA ALA B . n F 3 85 TRP 85 85 85 TRP TRP B . n F 3 86 VAL 86 86 86 VAL VAL B . n F 3 87 ARG 87 87 87 ARG ARG B . n F 3 88 ALA 88 88 88 ALA ALA B . n F 3 89 LYS 89 89 89 LYS LYS B . n F 3 90 THR 90 90 90 THR THR B . n F 3 91 ALA 91 91 91 ALA ALA B . n F 3 92 CYS 92 92 92 CYS CYS B . n F 3 93 GLU 93 93 93 GLU GLU B . n F 3 94 VAL 94 94 94 VAL VAL B . n F 3 95 ALA 95 95 95 ALA ALA B . n F 3 96 GLU 96 96 96 GLU GLU B . n F 3 97 ILE 97 97 97 ILE ILE B . n F 3 98 SER 98 98 98 SER SER B . n F 3 99 TYR 99 99 99 TYR TYR B . n F 3 100 LYS 100 100 100 LYS LYS B . n F 3 101 LYS 101 101 101 LYS LYS B . n F 3 102 PHE 102 102 102 PHE PHE B . n F 3 103 ARG 103 103 103 ARG ARG B . n F 3 104 GLN 104 104 104 GLN GLN B . n F 3 105 LEU 105 105 105 LEU LEU B . n F 3 106 ILE 106 106 106 ILE ILE B . n F 3 107 GLN 107 107 107 GLN GLN B . n F 3 108 VAL 108 108 108 VAL VAL B . n F 3 109 ASN 109 109 109 ASN ASN B . n F 3 110 PRO 110 110 110 PRO PRO B . n F 3 111 ASP 111 111 111 ASP ASP B . n F 3 112 ILE 112 112 112 ILE ILE B . n F 3 113 LEU 113 113 113 LEU LEU B . n F 3 114 MET 114 114 114 MET MET B . n F 3 115 ARG 115 115 115 ARG ARG B . n F 3 116 LEU 116 116 116 LEU LEU B . n F 3 117 SER 117 117 117 SER SER B . n F 3 118 ALA 118 118 118 ALA ALA B . n F 3 119 GLN 119 119 119 GLN GLN B . n F 3 120 MET 120 120 120 MET MET B . n F 3 121 ALA 121 121 121 ALA ALA B . n F 3 122 ARG 122 122 122 ARG ARG B . n F 3 123 ARG 123 123 123 ARG ARG B . n F 3 124 LEU 124 124 124 LEU LEU B . n F 3 125 GLN 125 125 125 GLN GLN B . n F 3 126 VAL 126 126 126 VAL VAL B . n F 3 127 THR 127 127 127 THR THR B . n F 3 128 SER 128 128 128 SER SER B . n F 3 129 GLU 129 129 129 GLU GLU B . n F 3 130 LYS 130 130 130 LYS LYS B . n F 3 131 VAL 131 131 131 VAL VAL B . n F 3 132 GLY 132 132 132 GLY GLY B . n F 3 133 ASN 133 133 133 ASN ASN B . n F 3 134 LEU 134 134 134 LEU LEU B . n F 3 135 ALA 135 135 135 ALA ALA B . n F 3 136 PHE 136 136 136 PHE PHE B . n F 3 137 LEU 137 137 137 LEU LEU B . n F 3 138 ASP 138 138 138 ASP ASP B . n F 3 139 VAL 139 139 139 VAL VAL B . n F 3 140 THR 140 140 140 THR THR B . n F 3 141 GLY 141 141 141 GLY GLY B . n F 3 142 ARG 142 142 142 ARG ARG B . n F 3 143 ILE 143 143 143 ILE ILE B . n F 3 144 ALA 144 144 144 ALA ALA B . n F 3 145 GLN 145 145 145 GLN GLN B . n F 3 146 THR 146 146 146 THR THR B . n F 3 147 LEU 147 147 147 LEU LEU B . n F 3 148 LEU 148 148 148 LEU LEU B . n F 3 149 ASN 149 149 149 ASN ASN B . n F 3 150 LEU 150 150 150 LEU LEU B . n F 3 151 ALA 151 151 151 ALA ALA B . n F 3 152 LYS 152 152 152 LYS LYS B . n F 3 153 GLN 153 153 153 GLN GLN B . n F 3 154 PRO 154 154 154 PRO PRO B . n F 3 155 ASP 155 155 155 ASP ASP B . n F 3 156 ALA 156 156 156 ALA ALA B . n F 3 157 MET 157 157 157 MET MET B . n F 3 158 THR 158 158 158 THR THR B . n F 3 159 HIS 159 159 159 HIS HIS B . n F 3 160 PRO 160 160 160 PRO PRO B . n F 3 161 ASP 161 161 161 ASP ASP B . n F 3 162 GLY 162 162 162 GLY GLY B . n F 3 163 MET 163 163 163 MET MET B . n F 3 164 GLN 164 164 164 GLN GLN B . n F 3 165 ILE 165 165 165 ILE ILE B . n F 3 166 LYS 166 166 166 LYS LYS B . n F 3 167 ILE 167 167 167 ILE ILE B . n F 3 168 THR 168 168 168 THR THR B . n F 3 169 ARG 169 169 169 ARG ARG B . n F 3 170 GLN 170 170 170 GLN GLN B . n F 3 171 GLU 171 171 171 GLU GLU B . n F 3 172 ILE 172 172 172 ILE ILE B . n F 3 173 GLY 173 173 173 GLY GLY B . n F 3 174 GLN 174 174 174 GLN GLN B . n F 3 175 ILE 175 175 175 ILE ILE B . n F 3 176 VAL 176 176 176 VAL VAL B . n F 3 177 GLY 177 177 177 GLY GLY B . n F 3 178 CYS 178 178 178 CYS CYS B . n F 3 179 SER 179 179 179 SER SER B . n F 3 180 ARG 180 180 180 ARG ARG B . n F 3 181 GLU 181 181 181 GLU GLU B . n F 3 182 THR 182 182 182 THR THR B . n F 3 183 VAL 183 183 183 VAL VAL B . n F 3 184 GLY 184 184 184 GLY GLY B . n F 3 185 ARG 185 185 185 ARG ARG B . n F 3 186 ILE 186 186 186 ILE ILE B . n F 3 187 LEU 187 187 187 LEU LEU B . n F 3 188 LYS 188 188 188 LYS LYS B . n F 3 189 MET 189 189 189 MET MET B . n F 3 190 LEU 190 190 190 LEU LEU B . n F 3 191 GLU 191 191 191 GLU GLU B . n F 3 192 ASP 192 192 192 ASP ASP B . n F 3 193 GLN 193 193 193 GLN GLN B . n F 3 194 ASN 194 194 194 ASN ASN B . n F 3 195 LEU 195 195 195 LEU LEU B . n F 3 196 ILE 196 196 196 ILE ILE B . n F 3 197 SER 197 197 197 SER SER B . n F 3 198 ALA 198 198 198 ALA ALA B . n F 3 199 HIS 199 199 199 HIS HIS B . n F 3 200 GLY 200 200 200 GLY GLY B . n F 3 201 LYS 201 201 201 LYS LYS B . n F 3 202 THR 202 202 202 THR THR B . n F 3 203 ILE 203 203 203 ILE ILE B . n F 3 204 VAL 204 204 204 VAL VAL B . n F 3 205 VAL 205 205 205 VAL VAL B . n F 3 206 TYR 206 206 . . . B . n F 3 207 GLY 207 207 . . . B . n F 3 208 THR 208 208 . . . B . n F 3 209 ARG 209 209 . . . B . n # loop_ _pdbx_nonpoly_scheme.asym_id _pdbx_nonpoly_scheme.entity_id _pdbx_nonpoly_scheme.mon_id _pdbx_nonpoly_scheme.pdb_strand_id _pdbx_nonpoly_scheme.ndb_seq_num _pdbx_nonpoly_scheme.pdb_seq_num _pdbx_nonpoly_scheme.auth_seq_num _pdbx_nonpoly_scheme.pdb_mon_id _pdbx_nonpoly_scheme.auth_mon_id _pdbx_nonpoly_scheme.pdb_ins_code G 4 CMP A 1 762 762 CMP CMP . H 4 CMP B 1 761 761 CMP CMP . I 5 HOH C 1 497 497 HOH HOH . I 5 HOH C 2 498 498 HOH HOH . I 5 HOH C 3 499 499 HOH HOH . I 5 HOH C 4 500 500 HOH HOH . I 5 HOH C 5 502 502 HOH HOH . I 5 HOH C 6 505 505 HOH HOH . I 5 HOH C 7 506 506 HOH HOH . I 5 HOH C 8 511 511 HOH HOH . I 5 HOH C 9 545 545 HOH HOH . I 5 HOH C 10 546 546 HOH HOH . I 5 HOH C 11 561 561 HOH HOH . I 5 HOH C 12 562 562 HOH HOH . I 5 HOH C 13 565 565 HOH HOH . I 5 HOH C 14 568 568 HOH HOH . I 5 HOH C 15 569 569 HOH HOH . I 5 HOH C 16 572 572 HOH HOH . I 5 HOH C 17 573 573 HOH HOH . I 5 HOH C 18 574 574 HOH HOH . I 5 HOH C 19 576 576 HOH HOH . I 5 HOH C 20 593 593 HOH HOH . I 5 HOH C 21 594 594 HOH HOH . I 5 HOH C 22 595 595 HOH HOH . I 5 HOH C 23 597 597 HOH HOH . I 5 HOH C 24 598 598 HOH HOH . I 5 HOH C 25 600 600 HOH HOH . I 5 HOH C 26 609 609 HOH HOH . I 5 HOH C 27 612 612 HOH HOH . I 5 HOH C 28 631 631 HOH HOH . I 5 HOH C 29 635 635 HOH HOH . I 5 HOH C 30 636 636 HOH HOH . I 5 HOH C 31 645 645 HOH HOH . I 5 HOH C 32 652 652 HOH HOH . I 5 HOH C 33 655 655 HOH HOH . I 5 HOH C 34 656 656 HOH HOH . I 5 HOH C 35 659 659 HOH HOH . I 5 HOH C 36 660 660 HOH HOH . I 5 HOH C 37 672 672 HOH HOH . I 5 HOH C 38 677 677 HOH HOH . I 5 HOH C 39 692 692 HOH HOH . I 5 HOH C 40 699 699 HOH HOH . I 5 HOH C 41 700 700 HOH HOH . I 5 HOH C 42 701 701 HOH HOH . I 5 HOH C 43 702 702 HOH HOH . I 5 HOH C 44 706 706 HOH HOH . I 5 HOH C 45 707 707 HOH HOH . I 5 HOH C 46 708 708 HOH HOH . I 5 HOH C 47 709 709 HOH HOH . I 5 HOH C 48 710 710 HOH HOH . I 5 HOH C 49 715 715 HOH HOH . I 5 HOH C 50 724 724 HOH HOH . J 5 HOH D 1 475 475 HOH HOH . J 5 HOH D 2 476 476 HOH HOH . J 5 HOH D 3 477 477 HOH HOH . J 5 HOH D 4 478 478 HOH HOH . J 5 HOH D 5 479 479 HOH HOH . J 5 HOH D 6 480 480 HOH HOH . J 5 HOH D 7 481 481 HOH HOH . J 5 HOH D 8 482 482 HOH HOH . J 5 HOH D 9 485 485 HOH HOH . J 5 HOH D 10 486 486 HOH HOH . J 5 HOH D 11 489 489 HOH HOH . J 5 HOH D 12 490 490 HOH HOH . J 5 HOH D 13 493 493 HOH HOH . J 5 HOH D 14 512 512 HOH HOH . J 5 HOH D 15 517 517 HOH HOH . J 5 HOH D 16 518 518 HOH HOH . J 5 HOH D 17 524 524 HOH HOH . J 5 HOH D 18 525 525 HOH HOH . J 5 HOH D 19 529 529 HOH HOH . J 5 HOH D 20 530 530 HOH HOH . J 5 HOH D 21 533 533 HOH HOH . J 5 HOH D 22 534 534 HOH HOH . J 5 HOH D 23 535 535 HOH HOH . J 5 HOH D 24 538 538 HOH HOH . J 5 HOH D 25 539 539 HOH HOH . J 5 HOH D 26 540 540 HOH HOH . J 5 HOH D 27 547 547 HOH HOH . J 5 HOH D 28 548 548 HOH HOH . J 5 HOH D 29 549 549 HOH HOH . J 5 HOH D 30 550 550 HOH HOH . J 5 HOH D 31 551 551 HOH HOH . J 5 HOH D 32 552 552 HOH HOH . J 5 HOH D 33 553 553 HOH HOH . J 5 HOH D 34 554 554 HOH HOH . J 5 HOH D 35 556 556 HOH HOH . J 5 HOH D 36 557 557 HOH HOH . J 5 HOH D 37 558 558 HOH HOH . J 5 HOH D 38 567 567 HOH HOH . J 5 HOH D 39 582 582 HOH HOH . J 5 HOH D 40 584 584 HOH HOH . J 5 HOH D 41 585 585 HOH HOH . J 5 HOH D 42 586 586 HOH HOH . J 5 HOH D 43 587 587 HOH HOH . J 5 HOH D 44 588 588 HOH HOH . J 5 HOH D 45 591 591 HOH HOH . J 5 HOH D 46 601 601 HOH HOH . J 5 HOH D 47 607 607 HOH HOH . J 5 HOH D 48 617 617 HOH HOH . J 5 HOH D 49 621 621 HOH HOH . J 5 HOH D 50 622 622 HOH HOH . J 5 HOH D 51 624 624 HOH HOH . J 5 HOH D 52 626 626 HOH HOH . J 5 HOH D 53 633 633 HOH HOH . J 5 HOH D 54 642 642 HOH HOH . J 5 HOH D 55 643 643 HOH HOH . J 5 HOH D 56 644 644 HOH HOH . J 5 HOH D 57 666 666 HOH HOH . J 5 HOH D 58 667 667 HOH HOH . J 5 HOH D 59 668 668 HOH HOH . J 5 HOH D 60 669 669 HOH HOH . J 5 HOH D 61 683 683 HOH HOH . J 5 HOH D 62 695 695 HOH HOH . J 5 HOH D 63 696 696 HOH HOH . J 5 HOH D 64 697 697 HOH HOH . J 5 HOH D 65 713 713 HOH HOH . J 5 HOH D 66 714 714 HOH HOH . J 5 HOH D 67 742 742 HOH HOH . J 5 HOH D 68 749 749 HOH HOH . J 5 HOH D 69 752 752 HOH HOH . J 5 HOH D 70 753 753 HOH HOH . J 5 HOH D 71 755 755 HOH HOH . K 5 HOH E 1 483 483 HOH HOH . K 5 HOH E 2 484 484 HOH HOH . K 5 HOH E 3 487 487 HOH HOH . K 5 HOH E 4 488 488 HOH HOH . K 5 HOH E 5 515 515 HOH HOH . K 5 HOH E 6 516 516 HOH HOH . K 5 HOH E 7 519 519 HOH HOH . K 5 HOH E 8 520 520 HOH HOH . K 5 HOH E 9 521 521 HOH HOH . K 5 HOH E 10 531 531 HOH HOH . K 5 HOH E 11 536 536 HOH HOH . K 5 HOH E 12 537 537 HOH HOH . K 5 HOH E 13 543 543 HOH HOH . K 5 HOH E 14 544 544 HOH HOH . K 5 HOH E 15 566 566 HOH HOH . K 5 HOH E 16 570 570 HOH HOH . K 5 HOH E 17 571 571 HOH HOH . K 5 HOH E 18 577 577 HOH HOH . K 5 HOH E 19 578 578 HOH HOH . K 5 HOH E 20 579 579 HOH HOH . K 5 HOH E 21 580 580 HOH HOH . K 5 HOH E 22 581 581 HOH HOH . K 5 HOH E 23 583 583 HOH HOH . K 5 HOH E 24 590 590 HOH HOH . K 5 HOH E 25 604 604 HOH HOH . K 5 HOH E 26 605 605 HOH HOH . K 5 HOH E 27 606 606 HOH HOH . K 5 HOH E 28 618 618 HOH HOH . K 5 HOH E 29 619 619 HOH HOH . K 5 HOH E 30 620 620 HOH HOH . K 5 HOH E 31 623 623 HOH HOH . K 5 HOH E 32 625 625 HOH HOH . K 5 HOH E 33 639 639 HOH HOH . K 5 HOH E 34 640 640 HOH HOH . K 5 HOH E 35 641 641 HOH HOH . K 5 HOH E 36 646 646 HOH HOH . K 5 HOH E 37 647 647 HOH HOH . K 5 HOH E 38 684 684 HOH HOH . K 5 HOH E 39 685 685 HOH HOH . K 5 HOH E 40 686 686 HOH HOH . K 5 HOH E 41 687 687 HOH HOH . K 5 HOH E 42 688 688 HOH HOH . K 5 HOH E 43 743 743 HOH HOH . K 5 HOH E 44 750 750 HOH HOH . K 5 HOH E 45 751 751 HOH HOH . K 5 HOH E 46 754 754 HOH HOH . K 5 HOH E 47 756 756 HOH HOH . L 5 HOH F 1 491 491 HOH HOH . L 5 HOH F 2 492 492 HOH HOH . L 5 HOH F 3 494 494 HOH HOH . L 5 HOH F 4 495 495 HOH HOH . L 5 HOH F 5 496 496 HOH HOH . L 5 HOH F 6 501 501 HOH HOH . L 5 HOH F 7 503 503 HOH HOH . L 5 HOH F 8 504 504 HOH HOH . L 5 HOH F 9 507 507 HOH HOH . L 5 HOH F 10 508 508 HOH HOH . L 5 HOH F 11 509 509 HOH HOH . L 5 HOH F 12 510 510 HOH HOH . L 5 HOH F 13 513 513 HOH HOH . L 5 HOH F 14 514 514 HOH HOH . L 5 HOH F 15 522 522 HOH HOH . L 5 HOH F 16 523 523 HOH HOH . L 5 HOH F 17 526 526 HOH HOH . L 5 HOH F 18 527 527 HOH HOH . L 5 HOH F 19 528 528 HOH HOH . L 5 HOH F 20 541 541 HOH HOH . L 5 HOH F 21 542 542 HOH HOH . L 5 HOH F 22 559 559 HOH HOH . L 5 HOH F 23 560 560 HOH HOH . L 5 HOH F 24 563 563 HOH HOH . L 5 HOH F 25 564 564 HOH HOH . L 5 HOH F 26 575 575 HOH HOH . L 5 HOH F 27 589 589 HOH HOH . L 5 HOH F 28 592 592 HOH HOH . L 5 HOH F 29 596 596 HOH HOH . L 5 HOH F 30 599 599 HOH HOH . L 5 HOH F 31 602 602 HOH HOH . L 5 HOH F 32 603 603 HOH HOH . L 5 HOH F 33 608 608 HOH HOH . L 5 HOH F 34 610 610 HOH HOH . L 5 HOH F 35 613 613 HOH HOH . L 5 HOH F 36 614 614 HOH HOH . L 5 HOH F 37 615 615 HOH HOH . L 5 HOH F 38 616 616 HOH HOH . L 5 HOH F 39 627 627 HOH HOH . L 5 HOH F 40 628 628 HOH HOH . L 5 HOH F 41 629 629 HOH HOH . L 5 HOH F 42 630 630 HOH HOH . L 5 HOH F 43 632 632 HOH HOH . L 5 HOH F 44 634 634 HOH HOH . L 5 HOH F 45 637 637 HOH HOH . L 5 HOH F 46 648 648 HOH HOH . L 5 HOH F 47 649 649 HOH HOH . L 5 HOH F 48 650 650 HOH HOH . L 5 HOH F 49 651 651 HOH HOH . L 5 HOH F 50 653 653 HOH HOH . L 5 HOH F 51 658 658 HOH HOH . L 5 HOH F 52 661 661 HOH HOH . L 5 HOH F 53 662 662 HOH HOH . L 5 HOH F 54 663 663 HOH HOH . L 5 HOH F 55 670 670 HOH HOH . L 5 HOH F 56 671 671 HOH HOH . L 5 HOH F 57 673 673 HOH HOH . L 5 HOH F 58 674 674 HOH HOH . L 5 HOH F 59 675 675 HOH HOH . L 5 HOH F 60 676 676 HOH HOH . L 5 HOH F 61 678 678 HOH HOH . L 5 HOH F 62 679 679 HOH HOH . L 5 HOH F 63 681 681 HOH HOH . L 5 HOH F 64 682 682 HOH HOH . L 5 HOH F 65 689 689 HOH HOH . L 5 HOH F 66 690 690 HOH HOH . L 5 HOH F 67 691 691 HOH HOH . L 5 HOH F 68 693 693 HOH HOH . L 5 HOH F 69 703 703 HOH HOH . L 5 HOH F 70 704 704 HOH HOH . L 5 HOH F 71 711 711 HOH HOH . L 5 HOH F 72 712 712 HOH HOH . L 5 HOH F 73 716 716 HOH HOH . L 5 HOH F 74 718 718 HOH HOH . L 5 HOH F 75 748 748 HOH HOH . M 5 HOH A 1 611 611 HOH HOH . M 5 HOH A 2 654 654 HOH HOH . M 5 HOH A 3 657 657 HOH HOH . M 5 HOH A 4 705 705 HOH HOH . M 5 HOH A 5 717 717 HOH HOH . M 5 HOH A 6 719 719 HOH HOH . M 5 HOH A 7 720 720 HOH HOH . M 5 HOH A 8 721 721 HOH HOH . M 5 HOH A 9 722 722 HOH HOH . M 5 HOH A 10 723 723 HOH HOH . M 5 HOH A 11 725 725 HOH HOH . M 5 HOH A 12 726 726 HOH HOH . M 5 HOH A 13 734 734 HOH HOH . M 5 HOH A 14 735 735 HOH HOH . M 5 HOH A 15 736 736 HOH HOH . M 5 HOH A 16 737 737 HOH HOH . M 5 HOH A 17 738 738 HOH HOH . M 5 HOH A 18 744 744 HOH HOH . M 5 HOH A 19 745 745 HOH HOH . M 5 HOH A 20 746 746 HOH HOH . M 5 HOH A 21 747 747 HOH HOH . N 5 HOH B 1 532 532 HOH HOH . N 5 HOH B 2 555 555 HOH HOH . N 5 HOH B 3 638 638 HOH HOH . N 5 HOH B 4 664 664 HOH HOH . N 5 HOH B 5 665 665 HOH HOH . N 5 HOH B 6 680 680 HOH HOH . N 5 HOH B 7 694 694 HOH HOH . N 5 HOH B 8 698 698 HOH HOH . N 5 HOH B 9 727 727 HOH HOH . N 5 HOH B 10 728 728 HOH HOH . N 5 HOH B 11 729 729 HOH HOH . N 5 HOH B 12 730 730 HOH HOH . N 5 HOH B 13 731 731 HOH HOH . N 5 HOH B 14 732 732 HOH HOH . N 5 HOH B 15 733 733 HOH HOH . N 5 HOH B 16 739 739 HOH HOH . N 5 HOH B 17 740 740 HOH HOH . N 5 HOH B 18 741 741 HOH HOH . N 5 HOH B 19 757 757 HOH HOH . N 5 HOH B 20 758 758 HOH HOH . N 5 HOH B 21 759 759 HOH HOH . N 5 HOH B 22 760 760 HOH HOH . # _pdbx_struct_assembly.method_details ? _pdbx_struct_assembly.oligomeric_details hexameric _pdbx_struct_assembly.oligomeric_count 6 _pdbx_struct_assembly.details author_defined_assembly _pdbx_struct_assembly.id 1 # _pdbx_struct_assembly_gen.asym_id_list A,B,C,D,E,F,G,H,I,J,K,L,M,N _pdbx_struct_assembly_gen.assembly_id 1 _pdbx_struct_assembly_gen.oper_expression 1 # _pdbx_struct_oper_list.id 1 _pdbx_struct_oper_list.type 'identity operation' _pdbx_struct_oper_list.name 1_555 _pdbx_struct_oper_list.symmetry_operation x,y,z _pdbx_struct_oper_list.matrix[1][1] 1 _pdbx_struct_oper_list.matrix[1][2] 0 _pdbx_struct_oper_list.matrix[1][3] 0 _pdbx_struct_oper_list.matrix[2][1] 0 _pdbx_struct_oper_list.matrix[2][2] 1 _pdbx_struct_oper_list.matrix[2][3] 0 _pdbx_struct_oper_list.matrix[3][1] 0 _pdbx_struct_oper_list.matrix[3][2] 0 _pdbx_struct_oper_list.matrix[3][3] 1 _pdbx_struct_oper_list.vector[1] 0 _pdbx_struct_oper_list.vector[2] 0 _pdbx_struct_oper_list.vector[3] 0 # loop_ _pdbx_audit_revision_history.ordinal _pdbx_audit_revision_history.data_content_type _pdbx_audit_revision_history.major_revision _pdbx_audit_revision_history.minor_revision _pdbx_audit_revision_history.revision_date 1 'Structure model' 1 0 2002-03-01 2 'Structure model' 1 1 2008-04-26 3 'Structure model' 1 2 2011-07-13 4 'Structure model' 1 3 2017-10-04 # _pdbx_audit_revision_details.ordinal 1 _pdbx_audit_revision_details.revision_ordinal 1 _pdbx_audit_revision_details.data_content_type 'Structure model' _pdbx_audit_revision_details.provider repository _pdbx_audit_revision_details.type 'Initial release' _pdbx_audit_revision_details.description . # loop_ _pdbx_audit_revision_group.ordinal _pdbx_audit_revision_group.revision_ordinal _pdbx_audit_revision_group.data_content_type _pdbx_audit_revision_group.group 1 2 'Structure model' 'Version format compliance' 2 3 'Structure model' 'Version format compliance' 3 4 'Structure model' 'Refinement description' # _pdbx_audit_revision_category.ordinal 1 _pdbx_audit_revision_category.revision_ordinal 4 _pdbx_audit_revision_category.data_content_type 'Structure model' _pdbx_audit_revision_category.category software # _software.classification refinement _software.date . _software.description . _software.name X-PLOR _software.type . _software.version . _software.pdbx_ordinal 1 # loop_ _pdbx_validate_close_contact.id _pdbx_validate_close_contact.PDB_model_num _pdbx_validate_close_contact.auth_atom_id_1 _pdbx_validate_close_contact.auth_asym_id_1 _pdbx_validate_close_contact.auth_comp_id_1 _pdbx_validate_close_contact.auth_seq_id_1 _pdbx_validate_close_contact.PDB_ins_code_1 _pdbx_validate_close_contact.label_alt_id_1 _pdbx_validate_close_contact.auth_atom_id_2 _pdbx_validate_close_contact.auth_asym_id_2 _pdbx_validate_close_contact.auth_comp_id_2 _pdbx_validate_close_contact.auth_seq_id_2 _pdbx_validate_close_contact.PDB_ins_code_2 _pdbx_validate_close_contact.label_alt_id_2 _pdbx_validate_close_contact.dist 1 1 N A LYS 166 . . O A HOH 720 . . 1.97 2 1 CA B GLY 200 . . O B HOH 532 . . 2 3 1 C A ILE 165 . . O A HOH 720 . . 2.07 # loop_ _pdbx_validate_rmsd_bond.id _pdbx_validate_rmsd_bond.PDB_model_num _pdbx_validate_rmsd_bond.auth_atom_id_1 _pdbx_validate_rmsd_bond.auth_asym_id_1 _pdbx_validate_rmsd_bond.auth_comp_id_1 _pdbx_validate_rmsd_bond.auth_seq_id_1 _pdbx_validate_rmsd_bond.PDB_ins_code_1 _pdbx_validate_rmsd_bond.label_alt_id_1 _pdbx_validate_rmsd_bond.auth_atom_id_2 _pdbx_validate_rmsd_bond.auth_asym_id_2 _pdbx_validate_rmsd_bond.auth_comp_id_2 _pdbx_validate_rmsd_bond.auth_seq_id_2 _pdbx_validate_rmsd_bond.PDB_ins_code_2 _pdbx_validate_rmsd_bond.label_alt_id_2 _pdbx_validate_rmsd_bond.bond_value _pdbx_validate_rmsd_bond.bond_target_value _pdbx_validate_rmsd_bond.bond_deviation _pdbx_validate_rmsd_bond.bond_standard_deviation _pdbx_validate_rmsd_bond.linker_flag 1 1 C6 C DG 3 . . O6 C DG 3 . . 1.293 1.237 0.056 0.009000000000000001 N 2 1 C4 F DT 1 . . C5 F DT 1 . . 1.5010000000000001 1.445 0.056 0.009000000000000001 N # loop_ _pdbx_validate_rmsd_angle.id _pdbx_validate_rmsd_angle.PDB_model_num _pdbx_validate_rmsd_angle.auth_atom_id_1 _pdbx_validate_rmsd_angle.auth_asym_id_1 _pdbx_validate_rmsd_angle.auth_comp_id_1 _pdbx_validate_rmsd_angle.auth_seq_id_1 _pdbx_validate_rmsd_angle.PDB_ins_code_1 _pdbx_validate_rmsd_angle.label_alt_id_1 _pdbx_validate_rmsd_angle.auth_atom_id_2 _pdbx_validate_rmsd_angle.auth_asym_id_2 _pdbx_validate_rmsd_angle.auth_comp_id_2 _pdbx_validate_rmsd_angle.auth_seq_id_2 _pdbx_validate_rmsd_angle.PDB_ins_code_2 _pdbx_validate_rmsd_angle.label_alt_id_2 _pdbx_validate_rmsd_angle.auth_atom_id_3 _pdbx_validate_rmsd_angle.auth_asym_id_3 _pdbx_validate_rmsd_angle.auth_comp_id_3 _pdbx_validate_rmsd_angle.auth_seq_id_3 _pdbx_validate_rmsd_angle.PDB_ins_code_3 _pdbx_validate_rmsd_angle.label_alt_id_3 _pdbx_validate_rmsd_angle.angle_value _pdbx_validate_rmsd_angle.angle_target_value _pdbx_validate_rmsd_angle.angle_deviation _pdbx_validate_rmsd_angle.angle_standard_deviation _pdbx_validate_rmsd_angle.linker_flag 1 1 O3' C DA 2 . . P C DG 3 . . OP2 C DG 3 . . 117.7 110.5 7.2 1.1 Y 2 1 O3' C DG 3 . . P C DT 4 . . OP2 C DT 4 . . 118.65 110.5 8.15 1.1 Y 3 1 O5' C DT 4 . . P C DT 4 . . OP2 C DT 4 . . 100.21000000000001 105.7 -5.49 0.9 N 4 1 O3' C DT 4 . . P C DG 5 . . OP2 C DG 5 . . 120.26 110.5 9.76 1.1 Y 5 1 O3' D DT 13 . . P D DG 14 . . OP2 D DG 14 . . 117.41 110.5 6.91 1.1 Y 6 1 O3' D DG 14 . . P D DT 15 . . OP2 D DT 15 . . 119.37 110.5 8.870000000000001 1.1 Y 7 1 C5' D DT 22 . . C4' D DT 22 . . C3' D DT 22 . . 126.02 115.7 10.32 1.2000000000000002 N 8 1 O5' D DT 23 . . P D DT 23 . . OP1 D DT 23 . . 98.24000000000001 105.7 -7.46 0.9 N 9 1 N1 E DG 25 . . C6 E DG 25 . . O6 E DG 25 . . 113.15 119.9 -6.75 0.6000000000000001 N 10 1 C5 E DG 25 . . C6 E DG 25 . . O6 E DG 25 . . 132.74 128.6 4.14 0.6000000000000001 N 11 1 O4' E DC 14 . . C1' E DC 14 . . N1 E DC 14 . . 111.18 108.30000000000001 2.88 0.30000000000000004 N 12 1 N1 F DT 10 . . C1' F DT 10 . . C2' F DT 10 . . 124.14 114.30000000000001 9.84 1.4000000000000001 N 13 1 O4' F DT 8 . . C1' F DT 8 . . N1 F DT 8 . . 110.86 108.30000000000001 2.56 0.30000000000000004 N 14 1 O3' F DT 8 . . P F DC 7 . . OP2 F DC 7 . . 117.68 110.5 7.18 1.1 Y 15 1 O4' F DC 7 . . C1' F DC 7 . . N1 F DC 7 . . 112.23 108.30000000000001 3.93 0.30000000000000004 N 16 1 O3' F DT 1 . . P F DT -1 . . OP2 F DT -1 . . 117.53 110.5 7.03 1.1 Y 17 1 C3' F DG -4 . . C2' F DG -4 . . C1' F DG -4 . . 96.45 102.4 -5.95 0.8 N 18 1 C A GLN 153 . . N A PRO 154 . . CA A PRO 154 . . 130.75 119.30000000000001 11.450000000000001 1.5 Y 19 1 CA A CYS 178 . . CB A CYS 178 . . SG A CYS 178 . . 123.77 114.2 9.57 1.1 N # loop_ _pdbx_validate_torsion.id _pdbx_validate_torsion.PDB_model_num _pdbx_validate_torsion.auth_comp_id _pdbx_validate_torsion.auth_asym_id _pdbx_validate_torsion.auth_seq_id _pdbx_validate_torsion.PDB_ins_code _pdbx_validate_torsion.label_alt_id _pdbx_validate_torsion.phi _pdbx_validate_torsion.psi 1 1 PHE A 14 . . -58.75 -70.93 2 1 SER A 25 . . -47.2 158.81 3 1 LYS A 26 . . 54.93 0.62 4 1 GLU A 37 . . -160.15 -11.27 5 1 GLU A 54 . . -49.09 -14.8 6 1 LEU A 75 . . -42.52 -17.85 7 1 GLN A 107 . . -58.82 1.71 8 1 VAL A 108 . . -110.31 -73.94 9 1 ASP A 155 . . -99.58 55.56 10 1 ASN A 194 . . 80.54 27.71 11 1 HIS A 199 . . 164.21 35.92 12 1 VAL A 205 . . 85.34 87.55 13 1 TYR A 206 . . 39.5 176.37 14 1 HIS B 17 . . -67.14 3.74 15 1 LYS B 26 . . 86.12 2.92 16 1 GLU B 55 . . -89.03 34.9 17 1 GLU B 77 . . -147.36 -34.14 18 1 GLU B 78 . . 61.31 147.09 19 1 LEU B 148 . . -79.97 -71.44 20 1 ALA B 151 . . -66.67 60.84 21 1 LYS B 152 . . -171.43 -54.58 22 1 PRO B 154 . . -55.79 95.25 23 1 ASP B 155 . . -173.31 -32.13 24 1 THR B 158 . . -37.77 92.27 25 1 MET B 163 . . -48.19 166.15 26 1 CYS B 178 . . -153.64000000000001 -159.04 27 1 ARG B 180 . . -24.5 -45.87 28 1 ARG B 185 . . -39.17 -33.2 29 1 MET B 189 . . -55.14 4.38 30 1 ASP B 192 . . -51.78 -73.8 31 1 GLN B 193 . . -40 -27.88 32 1 ASN B 194 . . 89.91 23.95 33 1 HIS B 199 . . 176.66 87.28 # loop_ _pdbx_unobs_or_zero_occ_atoms.id _pdbx_unobs_or_zero_occ_atoms.PDB_model_num _pdbx_unobs_or_zero_occ_atoms.polymer_flag _pdbx_unobs_or_zero_occ_atoms.occupancy_flag _pdbx_unobs_or_zero_occ_atoms.auth_asym_id _pdbx_unobs_or_zero_occ_atoms.auth_comp_id _pdbx_unobs_or_zero_occ_atoms.auth_seq_id _pdbx_unobs_or_zero_occ_atoms.PDB_ins_code _pdbx_unobs_or_zero_occ_atoms.auth_atom_id _pdbx_unobs_or_zero_occ_atoms.label_alt_id _pdbx_unobs_or_zero_occ_atoms.label_asym_id _pdbx_unobs_or_zero_occ_atoms.label_comp_id _pdbx_unobs_or_zero_occ_atoms.label_seq_id _pdbx_unobs_or_zero_occ_atoms.label_atom_id 1 1 N 1 A CMP 762 . O2' . G CMP 1 O2' 2 1 N 1 B CMP 761 . O2' . H CMP 1 O2' # loop_ _pdbx_unobs_or_zero_occ_residues.id _pdbx_unobs_or_zero_occ_residues.polymer_flag _pdbx_unobs_or_zero_occ_residues.occupancy_flag _pdbx_unobs_or_zero_occ_residues.PDB_model_num _pdbx_unobs_or_zero_occ_residues.auth_asym_id _pdbx_unobs_or_zero_occ_residues.auth_comp_id _pdbx_unobs_or_zero_occ_residues.auth_seq_id _pdbx_unobs_or_zero_occ_residues.PDB_ins_code _pdbx_unobs_or_zero_occ_residues.label_asym_id _pdbx_unobs_or_zero_occ_residues.label_comp_id _pdbx_unobs_or_zero_occ_residues.label_seq_id 1 y 1 1 A VAL 1 ? E VAL 1 2 y 1 1 A LEU 2 ? E LEU 2 3 y 1 1 A GLY 3 ? E GLY 3 4 y 1 1 A LYS 4 ? E LYS 4 5 y 1 1 A PRO 5 ? E PRO 5 6 y 1 1 A GLN 6 ? E GLN 6 7 y 1 1 A THR 7 ? E THR 7 8 y 1 1 A ASP 8 ? E ASP 8 9 y 1 1 A THR 208 ? E THR 208 10 y 1 1 A ARG 209 ? E ARG 209 11 y 1 1 B VAL 1 ? F VAL 1 12 y 1 1 B LEU 2 ? F LEU 2 13 y 1 1 B GLY 3 ? F GLY 3 14 y 1 1 B LYS 4 ? F LYS 4 15 y 1 1 B PRO 5 ? F PRO 5 16 y 1 1 B GLN 6 ? F GLN 6 17 y 1 1 B THR 7 ? F THR 7 18 y 1 1 B ASP 8 ? F ASP 8 19 y 1 1 B TYR 206 ? F TYR 206 20 y 1 1 B GLY 207 ? F GLY 207 21 y 1 1 B THR 208 ? F THR 208 22 y 1 1 B ARG 209 ? F ARG 209 # loop_ _ndb_struct_conf_na.entry_id _ndb_struct_conf_na.feature 1J59 'double helix' 1J59 'b-form double helix' 1J59 'mismatched base pair' 1J59 'triple helix' # loop_ _ndb_struct_na_base_pair.model_number _ndb_struct_na_base_pair.i_label_asym_id _ndb_struct_na_base_pair.i_label_comp_id _ndb_struct_na_base_pair.i_label_seq_id _ndb_struct_na_base_pair.i_symmetry _ndb_struct_na_base_pair.j_label_asym_id _ndb_struct_na_base_pair.j_label_comp_id _ndb_struct_na_base_pair.j_label_seq_id _ndb_struct_na_base_pair.j_symmetry _ndb_struct_na_base_pair.shear _ndb_struct_na_base_pair.stretch _ndb_struct_na_base_pair.stagger _ndb_struct_na_base_pair.buckle _ndb_struct_na_base_pair.propeller _ndb_struct_na_base_pair.opening _ndb_struct_na_base_pair.pair_number _ndb_struct_na_base_pair.pair_name _ndb_struct_na_base_pair.i_auth_asym_id _ndb_struct_na_base_pair.i_auth_seq_id _ndb_struct_na_base_pair.i_PDB_ins_code _ndb_struct_na_base_pair.j_auth_asym_id _ndb_struct_na_base_pair.j_auth_seq_id _ndb_struct_na_base_pair.j_PDB_ins_code _ndb_struct_na_base_pair.hbond_type_28 _ndb_struct_na_base_pair.hbond_type_12 1 A DC 2 1_555 D DG 17 1_555 0.9590000000000001 -0.396 -0.493 11.186 -11.164 6.525 1 C_DC-4:DG-4_F C -4 . F -4 . 19 1 1 A DG 3 1_555 D DC 16 1_555 -0.138 -0.324 0.40800000000000003 9.213000000000001 -5.058 -4.1610000000000005 2 C_DG-3:DC-3_F C -3 . F -3 . 19 1 1 A DA 4 1_555 D DT 15 1_555 0.387 -0.313 -0.847 2.019 -28.391000000000002 3.9530000000000003 3 C_DA-2:DT-2_F C -2 . F -2 . 20 1 1 A DA 5 1_555 D DT 14 1_555 0.074 -0.048 0.167 -4.233 -15.387 1.905 4 C_DA-1:DT-1_F C -1 . F -1 . 20 1 1 A DA 6 1_555 D DT 13 1_555 0.158 -0.108 1.125 23.001 -10.768 -1.582 5 C_DA1:DT1_F C 1 . F 1 . 20 1 1 A DA 7 1_555 D DT 12 1_555 0.36 -0.394 0.987 1.77 -12.129 1.497 6 C_DA2:DT2_F C 2 . F 2 . 20 1 1 A DG 8 1_555 D DC 11 1_555 -0.618 -0.426 1.5110000000000001 13.122 -26.254 -1.694 7 C_DG3:DC3_F C 3 . F 3 . 19 1 1 A DT 9 1_555 D DA 10 1_555 -0.353 0.246 -0.324 -19.725 -13.195 0.203 8 C_DT4:DA4_F C 4 . F 4 . 20 1 1 A DG 10 1_555 D DC 9 1_555 -0.228 -0.129 -0.356 -8.646 6.3180000000000005 3.223 9 C_DG5:DC5_F C 5 . F 5 . 19 1 1 A DT 11 1_555 D DA 8 1_555 0.301 -0.199 -0.195 24.97 15.530000000000001 -4.503 10 C_DT6:DA6_F C 6 . F 6 . 20 1 1 A DG 12 1_555 D DC 7 1_555 -0.082 0.047 -0.633 -34.551 2.5180000000000002 -5.059 11 C_DG7:DC7_F C 7 . F 7 . 19 1 1 A DA 13 1_555 D DT 6 1_555 -0.388 0.035 -0.588 -20.881 -6.413 5.176 12 C_DA8:DT8_F C 8 . F 8 . 20 1 1 A DC 14 1_555 D DG 5 1_555 0.27 -0.061 0.089 5.9110000000000005 -16.971 -1.24 13 C_DC9:DG9_F C 9 . F 9 . 19 1 1 B DA 1 1_555 D DT 4 1_555 0.055 -0.13 -0.376 -16.479 -7.707 -2.575 14 D_DA10:DT10_F D 10 . F 10 . 20 1 1 B DT 2 1_555 D DA 3 1_555 0.2 -0.048 -1.742 3.298 -11.162 5.471 15 D_DT11:DA11_F D 11 . F 11 . 20 1 1 B DA 3 1_555 D DT 2 1_555 -0.598 -0.483 0.912 8.843 2.017 -1.57 16 D_DA12:DT12_F D 12 . F 12 . 20 1 1 B DT 4 1_555 D DA 1 1_555 0.168 0.40800000000000003 -0.228 41.233000000000004 16.529 1.038 17 D_DT13:DA13_F D 13 . F 13 . 20 1 1 B DG 5 1_555 C DC 14 1_555 0.893 0.14200000000000002 -0.446 2.598 -15.977 3.988 18 D_DG14:DC14_E D 14 . E 14 . 19 1 1 B DT 6 1_555 C DA 13 1_555 -0.786 0.157 0.618 -1.5070000000000001 7.178 3.511 19 D_DT15:DA15_E D 15 . E 15 . 20 1 1 B DC 7 1_555 C DG 12 1_555 -0.025 -0.733 -1.467 14.197000000000001 -22.242 14.071 20 D_DC16:DG16_E D 16 . E 16 . 19 1 1 B DA 8 1_555 C DT 11 1_555 -0.6960000000000001 -0.168 -0.879 -18.89 -10.56 16.366 21 D_DA17:DT17_E D 17 . E 17 . 20 1 1 B DC 9 1_555 C DG 10 1_555 0.214 0.051000000000000004 0.271 -13.247 -2.07 -6.026 22 D_DC18:DG18_E D 18 . E 18 . 19 1 1 B DA 10 1_555 C DT 9 1_555 -0.033 0.136 0.177 27.6 7.714 -1.933 23 D_DA19:DT19_E D 19 . E 19 . 20 1 1 B DC 11 1_555 C DG 8 1_555 1.377 -0.8250000000000001 1.3840000000000001 -10.968 -1.245 8.620000000000001 24 D_DC20:DG20_E D 20 . E 20 . 19 1 1 B DT 12 1_555 C DA 7 1_555 -0.47700000000000004 -1.213 2.193 -16.792 -6.9990000000000006 -12.376 25 D_DT21:DA21_E D 21 . E 21 . 20 1 1 B DT 13 1_555 C DA 6 1_555 -1.173 -0.36 1.044 -20.851 -25.338 -5.047 26 D_DT22:DA22_E D 22 . E 22 . 20 1 1 B DT 14 1_555 C DA 5 1_555 0.512 -0.176 -0.28300000000000003 -9.335 -2.045 -18.922 27 D_DT23:DA23_E D 23 . E 23 . 20 1 1 B DT 15 1_555 C DA 4 1_555 0.047 -0.167 0.305 -32.202 -28.895 -3.6550000000000002 28 D_DT24:DA24_E D 24 . E 24 . 20 1 1 B DC 16 1_555 C DG 3 1_555 0.597 0.294 -0.791 -3.8120000000000003 -16.984 4.7090000000000005 29 D_DC25:DG25_E D 25 . E 25 . 19 1 1 B DG 17 1_555 C DC 2 1_555 -1.341 -0.196 -0.038 -17.037 -13.953 7.998 30 D_DG26:DC26_E D 26 . E 26 . 19 1 # loop_ _ndb_struct_na_base_pair_step.model_number _ndb_struct_na_base_pair_step.i_label_asym_id_1 _ndb_struct_na_base_pair_step.i_label_comp_id_1 _ndb_struct_na_base_pair_step.i_label_seq_id_1 _ndb_struct_na_base_pair_step.i_symmetry_1 _ndb_struct_na_base_pair_step.j_label_asym_id_1 _ndb_struct_na_base_pair_step.j_label_comp_id_1 _ndb_struct_na_base_pair_step.j_label_seq_id_1 _ndb_struct_na_base_pair_step.j_symmetry_1 _ndb_struct_na_base_pair_step.i_label_asym_id_2 _ndb_struct_na_base_pair_step.i_label_comp_id_2 _ndb_struct_na_base_pair_step.i_label_seq_id_2 _ndb_struct_na_base_pair_step.i_symmetry_2 _ndb_struct_na_base_pair_step.j_label_asym_id_2 _ndb_struct_na_base_pair_step.j_label_comp_id_2 _ndb_struct_na_base_pair_step.j_label_seq_id_2 _ndb_struct_na_base_pair_step.j_symmetry_2 _ndb_struct_na_base_pair_step.shift _ndb_struct_na_base_pair_step.slide _ndb_struct_na_base_pair_step.rise _ndb_struct_na_base_pair_step.tilt _ndb_struct_na_base_pair_step.roll _ndb_struct_na_base_pair_step.twist _ndb_struct_na_base_pair_step.x_displacement _ndb_struct_na_base_pair_step.y_displacement _ndb_struct_na_base_pair_step.helical_rise _ndb_struct_na_base_pair_step.inclination _ndb_struct_na_base_pair_step.tip _ndb_struct_na_base_pair_step.helical_twist _ndb_struct_na_base_pair_step.step_number _ndb_struct_na_base_pair_step.step_name _ndb_struct_na_base_pair_step.i_auth_asym_id_1 _ndb_struct_na_base_pair_step.i_auth_seq_id_1 _ndb_struct_na_base_pair_step.i_PDB_ins_code_1 _ndb_struct_na_base_pair_step.j_auth_asym_id_1 _ndb_struct_na_base_pair_step.j_auth_seq_id_1 _ndb_struct_na_base_pair_step.j_PDB_ins_code_1 _ndb_struct_na_base_pair_step.i_auth_asym_id_2 _ndb_struct_na_base_pair_step.i_auth_seq_id_2 _ndb_struct_na_base_pair_step.i_PDB_ins_code_2 _ndb_struct_na_base_pair_step.j_auth_asym_id_2 _ndb_struct_na_base_pair_step.j_auth_seq_id_2 _ndb_struct_na_base_pair_step.j_PDB_ins_code_2 1 A DC 2 1_555 D DG 17 1_555 A DG 3 1_555 D DC 16 1_555 0.713 1.285 3.555 0.428 5.114 24.783 1.256 -1.487 3.751 11.754 -0.984 25.3 1 CC_DC-4DG-3:DC-3DG-4_FF C -4 . F -4 . C -3 . F -3 . 1 A DG 3 1_555 D DC 16 1_555 A DA 4 1_555 D DT 15 1_555 -0.442 1.692 3.692 4.022 5.48 37.052 1.797 1.29 3.8280000000000003 8.536 -6.264 37.649 2 CC_DG-3DA-2:DT-2DC-3_FF C -3 . F -3 . C -2 . F -2 . 1 A DA 4 1_555 D DT 15 1_555 A DA 5 1_555 D DT 14 1_555 -0.542 0.295 3.1390000000000002 -8.262 8.329 36.304 -0.593 -0.20600000000000002 3.173 12.958 12.853 38.091 3 CC_DA-2DA-1:DT-1DT-2_FF C -2 . F -2 . C -1 . F -1 . 1 A DA 5 1_555 D DT 14 1_555 A DA 6 1_555 D DT 13 1_555 0.331 -0.503 2.585 -6.609 -20.957 40.498 0.859 -0.899 2.471 -27.935000000000002 8.809000000000001 45.854 4 CC_DA-1DA1:DT1DT-1_FF C -1 . F -1 . C 1 . F 1 . 1 A DA 6 1_555 D DT 13 1_555 A DA 7 1_555 D DT 12 1_555 0.444 -0.621 3.743 1.937 -3.157 35.730000000000004 -0.486 -0.4 3.8000000000000003 -5.128 -3.1470000000000002 35.916000000000004 5 CC_DA1DA2:DT2DT1_FF C 1 . F 1 . C 2 . F 2 . 1 A DA 7 1_555 D DT 12 1_555 A DG 8 1_555 D DC 11 1_555 0.519 -1.083 2.803 4.749 -12.298 32.424 -0.074 -0.197 3.0460000000000003 -20.974 -8.1 34.935 6 CC_DA2DG3:DC3DT2_FF C 2 . F 2 . C 3 . F 3 . 1 A DG 8 1_555 D DC 11 1_555 A DT 9 1_555 D DA 10 1_555 0.292 -0.6990000000000001 4.074 13.642 14.503 33.716 -3.205 1.592 3.386 22.715 -21.366 39.008 7 CC_DG3DT4:DA4DC3_FF C 3 . F 3 . C 4 . F 4 . 1 A DT 9 1_555 D DA 10 1_555 A DG 10 1_555 D DC 9 1_555 0.274 1.942 3.24 4.502 -4.423 44.536 2.9250000000000003 0.034 3.056 -5.801 -5.905 44.958 8 CC_DT4DG5:DC5DA4_FF C 4 . F 4 . C 5 . F 5 . 1 A DG 10 1_555 D DC 9 1_555 A DT 11 1_555 D DA 8 1_555 -0.056 0.8140000000000001 2.392 -1.985 10.502 26.477 -0.218 -0.24 2.5220000000000002 21.832 4.127 28.518 9 CC_DG5DT6:DA6DC5_FF C 5 . F 5 . C 6 . F 6 . 1 A DT 11 1_555 D DA 8 1_555 A DG 12 1_555 D DC 7 1_555 -0.216 1.331 5.445 1.2650000000000001 52.096000000000004 15.514000000000001 -5.267 0.401 2.878 74.546 -1.81 54.217 10 CC_DT6DG7:DC7DA6_FF C 6 . F 6 . C 7 . F 7 . 1 A DG 12 1_555 D DC 7 1_555 A DA 13 1_555 D DT 6 1_555 -1.233 2.145 3.04 -11.823 3.702 30.387 3.14 0.069 3.497 6.722 21.468 32.761 11 CC_DG7DA8:DT8DC7_FF C 7 . F 7 . C 8 . F 8 . 1 A DA 13 1_555 D DT 6 1_555 A DC 14 1_555 D DG 5 1_555 -0.6880000000000001 -0.334 2.725 -5.815 -6.45 34.663000000000004 0.258 0.399 2.815 -10.620000000000001 9.575000000000001 35.702 12 CC_DA8DC9:DG9DT8_FF C 8 . F 8 . C 9 . F 9 . 1 A DC 14 1_555 D DG 5 1_555 B DA 1 1_555 D DT 4 1_555 0.895 -0.062 3.927 4.843 -5.932 36.550000000000004 0.86 -0.618 3.971 -9.332 -7.619 37.316 13 CD_DC9DA10:DT10DG9_FF C 9 . F 9 . D 10 . F 10 . 1 B DA 1 1_555 D DT 4 1_555 B DT 2 1_555 D DA 3 1_555 -0.019 0.665 2.898 11.618 14.649000000000001 31.185000000000002 -0.854 1.557 2.761 24.669 -19.565 36.24 14 DD_DA10DT11:DA11DT10_FF D 10 . F 10 . D 11 . F 11 . 1 B DT 2 1_555 D DA 3 1_555 B DA 3 1_555 D DT 2 1_555 -0.299 0.687 3.535 -21.133 -5.237 30.707 1.827 -2.594 2.983 -8.657 34.936 37.49 15 DD_DT11DA12:DT12DA11_FF D 11 . F 11 . D 12 . F 12 . 1 B DA 3 1_555 D DT 2 1_555 B DT 4 1_555 D DA 1 1_555 0.517 -0.975 2.5220000000000002 5.835 -7.715 33.619 -0.671 -0.14 2.722 -13.007 -9.838000000000001 34.944 16 DD_DA12DT13:DA13DT12_FF D 12 . F 12 . D 13 . F 13 . 1 B DT 4 1_555 D DA 1 1_555 B DG 5 1_555 C DC 14 1_555 0.684 -0.297 4.352 13.365 2.6430000000000002 45.166000000000004 -0.668 0.638 4.353 3.352 -16.951 47.073 17 DD_DT13DG14:DC14DA13_EF D 13 . F 13 . D 14 . E 14 . 1 B DG 5 1_555 C DC 14 1_555 B DT 6 1_555 C DA 13 1_555 0.15 -0.32 3.1910000000000003 -3.742 7.655 26.256 -2.465 -1.191 2.9330000000000003 16.314 7.974 27.580000000000002 18 DD_DG14DT15:DA15DC14_EE D 14 . E 14 . D 15 . E 15 . 1 B DT 6 1_555 C DA 13 1_555 B DC 7 1_555 C DG 12 1_555 -0.109 1.77 2.915 18.235 12.254 37.288000000000004 1.233 1.9000000000000001 2.979 17.439 -25.95 43.08 19 DD_DT15DC16:DG16DA15_EE D 15 . E 15 . D 16 . E 16 . 1 B DC 7 1_555 C DG 12 1_555 B DA 8 1_555 C DT 11 1_555 -0.487 2.362 4.527 -6.131 34.504 10.32 -5.748 -0.914 3.609 72.956 12.965 36.487 20 DD_DC16DA17:DT17DG16_EE D 16 . E 16 . D 17 . E 17 . 1 B DA 8 1_555 C DT 11 1_555 B DC 9 1_555 C DG 10 1_555 -0.512 0.307 3.516 -6.744 4.071 27.003 -0.421 -0.6910000000000001 3.545 8.492 14.068 28.109 21 DD_DA17DC18:DG18DT17_EE D 17 . E 17 . D 18 . E 18 . 1 B DC 9 1_555 C DG 10 1_555 B DA 10 1_555 C DT 9 1_555 0.33 1.362 2.44 -3.858 -3.109 39.351 2.2720000000000002 -0.8140000000000001 2.289 -4.595 5.7010000000000005 39.649 22 DD_DC18DA19:DT19DG18_EE D 18 . E 18 . D 19 . E 19 . 1 B DA 10 1_555 C DT 9 1_555 B DC 11 1_555 C DG 8 1_555 0.21 -1.409 4.371 -15.438 -3.744 43.945 -1.357 -2.0140000000000002 4.1770000000000005 -4.819 19.874 46.594 23 DD_DA19DC20:DG20DT19_EE D 19 . E 19 . D 20 . E 20 . 1 B DC 11 1_555 C DG 8 1_555 B DT 12 1_555 C DA 7 1_555 -1.433 -1.191 3.216 -5.509 -10.275 21.862000000000002 0.709 1.476 3.65 -24.939 13.372 24.743000000000002 24 DD_DC20DT21:DA21DG20_EE D 20 . E 20 . D 21 . E 21 . 1 B DT 12 1_555 C DA 7 1_555 B DT 13 1_555 C DA 6 1_555 0.145 -1.443 3.09 12.308 -5.232 35.279 -1.565 1.352 3.142 -8.275 -19.466 37.653 25 DD_DT21DT22:DA22DA21_EE D 21 . E 21 . D 22 . E 22 . 1 B DT 13 1_555 C DA 6 1_555 B DT 14 1_555 C DA 5 1_555 -0.585 -0.734 2.735 3.923 -15.327 48.995000000000005 0.064 0.909 2.782 -17.947 -4.593 51.336 26 DD_DT22DT23:DA23DA22_EE D 22 . E 22 . D 23 . E 23 . 1 B DT 14 1_555 C DA 5 1_555 B DT 15 1_555 C DA 4 1_555 0.384 -0.448 3.551 3.61 1.575 36.573 -0.9440000000000001 -0.074 3.5500000000000003 2.501 -5.7330000000000005 36.777 27 DD_DT23DT24:DA24DA23_EE D 23 . E 23 . D 24 . E 24 . 1 B DT 15 1_555 C DA 4 1_555 B DC 16 1_555 C DG 3 1_555 1.387 0.494 3.065 8.399000000000001 8.863 29.875 -0.716 -0.978 3.333 16.358 -15.501 32.221000000000004 28 DD_DT24DC25:DG25DA24_EE D 24 . E 24 . D 25 . E 25 . 1 B DC 16 1_555 C DG 3 1_555 B DG 17 1_555 C DC 2 1_555 -1.377 1.456 3.592 -12.619 11.507 22.557000000000002 -0.525 -1.025 4.075 25.276 27.72 28.226 29 DD_DC25DG26:DC26DG25_EE D 25 . E 25 . D 26 . 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_pdbx_database_status.pdb_format_compatible Y _pdbx_database_status.status_code_cs ? _pdbx_database_status.methods_development_category ? # loop_ _audit_author.name _audit_author.pdbx_ordinal 'Thoden, J.B.' 1 'Marti-Arbona, R.' 2 'Raushel, F.M.' 3 'Holden, H.M.' 4 # _citation.id primary _citation.title ;High Resolution X-ray Structure of Isoaspartyl Dipeptidase from Escherichia coli ; _citation.journal_abbrev Biochemistry _citation.journal_volume 42 _citation.page_first 4874 _citation.page_last 4882 _citation.year 2003 _citation.journal_id_ASTM BICHAW _citation.country US _citation.journal_id_ISSN 0006-2960 _citation.journal_id_CSD 0033 _citation.book_publisher ? _citation.pdbx_database_id_PubMed 12718528 _citation.pdbx_database_id_DOI 10.1021/bi034233p # loop_ _citation_author.citation_id _citation_author.name _citation_author.ordinal primary 'Thoden, J.B.' 1 primary 'Marti-Arbona, R.' 2 primary 'Raushel, F.M.' 3 primary 'Holden, H.M.' 4 # _cell.entry_id 1ONX _cell.length_a 119.100 _cell.length_b 119.100 _cell.length_c 138.100 _cell.angle_alpha 90.00 _cell.angle_beta 90.00 _cell.angle_gamma 90.00 _cell.Z_PDB 16 _cell.pdbx_unique_axis ? _cell.length_a_esd ? _cell.length_b_esd ? _cell.length_c_esd ? _cell.angle_alpha_esd ? _cell.angle_beta_esd ? _cell.angle_gamma_esd ? # _symmetry.entry_id 1ONX _symmetry.space_group_name_H-M 'P 4 21 2' _symmetry.pdbx_full_space_group_name_H-M ? _symmetry.cell_setting ? _symmetry.Int_Tables_number 90 _symmetry.space_group_name_Hall ? # loop_ _entity.id _entity.type _entity.src_method _entity.pdbx_description _entity.formula_weight _entity.pdbx_number_of_molecules _entity.pdbx_ec _entity.pdbx_mutation _entity.pdbx_fragment _entity.details 1 polymer man 'Isoaspartyl dipeptidase' 41167.758 2 3.4.19.- ? ? ? 2 non-polymer syn 'ZINC ION' 65.409 4 ? ? ? ? 3 non-polymer syn 'ASPARTIC ACID' 133.103 2 ? ? ? ? 4 water nat water 18.015 257 ? ? ? ? # _entity_poly.entity_id 1 _entity_poly.type 'polypeptide(L)' _entity_poly.nstd_linkage no _entity_poly.nstd_monomer yes _entity_poly.pdbx_seq_one_letter_code ;MIDYTAAGFTLLQGAHLYAPEDRGICDVLVANGKIIAVASNIPSDIVPNCTVVDLSGQILCPGFIDQHVHLIGGGGEAGP TTRTPEVALSRLTEAGVTSVVGLLGTDSISRHPESLLAKTRALNEEGISAWMLTGAYHVPSRTITGSVEKDVAIIDRVIG V(KCX)CAISDHRSAAPDVYHLANMAAESRVGGLLGGKPGVTVFHMGDSKKALQPIYDLLENCDVPISKLLPTHVNRNVP LFEQALEFARKGGTIDITSSIDEPVAPAEGIARAVQAGIPLARVTLSSDGNGSQPFFDDEGNLTHIGVAGFETLLETVQV LVKDYDFSISDALRPLTSSVAGFLNLTGKGEILPGNDADLLVMTPELRIEQVYARGKLMVKDGKACVKGTFETA ; _entity_poly.pdbx_seq_one_letter_code_can ;MIDYTAAGFTLLQGAHLYAPEDRGICDVLVANGKIIAVASNIPSDIVPNCTVVDLSGQILCPGFIDQHVHLIGGGGEAGP TTRTPEVALSRLTEAGVTSVVGLLGTDSISRHPESLLAKTRALNEEGISAWMLTGAYHVPSRTITGSVEKDVAIIDRVIG VKCAISDHRSAAPDVYHLANMAAESRVGGLLGGKPGVTVFHMGDSKKALQPIYDLLENCDVPISKLLPTHVNRNVPLFEQ ALEFARKGGTIDITSSIDEPVAPAEGIARAVQAGIPLARVTLSSDGNGSQPFFDDEGNLTHIGVAGFETLLETVQVLVKD YDFSISDALRPLTSSVAGFLNLTGKGEILPGNDADLLVMTPELRIEQVYARGKLMVKDGKACVKGTFETA ; _entity_poly.pdbx_strand_id A,B _entity_poly.pdbx_target_identifier ? # loop_ _entity_poly_seq.entity_id _entity_poly_seq.num _entity_poly_seq.mon_id _entity_poly_seq.hetero 1 1 MET n 1 2 ILE n 1 3 ASP n 1 4 TYR n 1 5 THR n 1 6 ALA n 1 7 ALA n 1 8 GLY n 1 9 PHE n 1 10 THR n 1 11 LEU n 1 12 LEU n 1 13 GLN n 1 14 GLY n 1 15 ALA n 1 16 HIS n 1 17 LEU n 1 18 TYR n 1 19 ALA n 1 20 PRO n 1 21 GLU n 1 22 ASP n 1 23 ARG n 1 24 GLY n 1 25 ILE n 1 26 CYS n 1 27 ASP n 1 28 VAL n 1 29 LEU n 1 30 VAL n 1 31 ALA n 1 32 ASN n 1 33 GLY n 1 34 LYS n 1 35 ILE n 1 36 ILE n 1 37 ALA n 1 38 VAL n 1 39 ALA n 1 40 SER n 1 41 ASN n 1 42 ILE n 1 43 PRO n 1 44 SER n 1 45 ASP n 1 46 ILE n 1 47 VAL n 1 48 PRO n 1 49 ASN n 1 50 CYS n 1 51 THR n 1 52 VAL n 1 53 VAL n 1 54 ASP n 1 55 LEU n 1 56 SER n 1 57 GLY n 1 58 GLN n 1 59 ILE n 1 60 LEU n 1 61 CYS n 1 62 PRO n 1 63 GLY n 1 64 PHE n 1 65 ILE n 1 66 ASP n 1 67 GLN n 1 68 HIS n 1 69 VAL n 1 70 HIS n 1 71 LEU n 1 72 ILE n 1 73 GLY n 1 74 GLY n 1 75 GLY n 1 76 GLY n 1 77 GLU n 1 78 ALA n 1 79 GLY n 1 80 PRO n 1 81 THR n 1 82 THR n 1 83 ARG n 1 84 THR n 1 85 PRO n 1 86 GLU n 1 87 VAL n 1 88 ALA n 1 89 LEU n 1 90 SER n 1 91 ARG n 1 92 LEU n 1 93 THR n 1 94 GLU n 1 95 ALA n 1 96 GLY n 1 97 VAL n 1 98 THR n 1 99 SER n 1 100 VAL n 1 101 VAL n 1 102 GLY n 1 103 LEU n 1 104 LEU n 1 105 GLY n 1 106 THR n 1 107 ASP n 1 108 SER n 1 109 ILE n 1 110 SER n 1 111 ARG n 1 112 HIS n 1 113 PRO n 1 114 GLU n 1 115 SER n 1 116 LEU n 1 117 LEU n 1 118 ALA n 1 119 LYS n 1 120 THR n 1 121 ARG n 1 122 ALA n 1 123 LEU n 1 124 ASN n 1 125 GLU n 1 126 GLU n 1 127 GLY n 1 128 ILE n 1 129 SER n 1 130 ALA n 1 131 TRP n 1 132 MET n 1 133 LEU n 1 134 THR n 1 135 GLY n 1 136 ALA n 1 137 TYR n 1 138 HIS n 1 139 VAL n 1 140 PRO n 1 141 SER n 1 142 ARG n 1 143 THR n 1 144 ILE n 1 145 THR n 1 146 GLY n 1 147 SER n 1 148 VAL n 1 149 GLU n 1 150 LYS n 1 151 ASP n 1 152 VAL n 1 153 ALA n 1 154 ILE n 1 155 ILE n 1 156 ASP n 1 157 ARG n 1 158 VAL n 1 159 ILE n 1 160 GLY n 1 161 VAL n 1 162 KCX n 1 163 CYS n 1 164 ALA n 1 165 ILE n 1 166 SER n 1 167 ASP n 1 168 HIS n 1 169 ARG n 1 170 SER n 1 171 ALA n 1 172 ALA n 1 173 PRO n 1 174 ASP n 1 175 VAL n 1 176 TYR n 1 177 HIS n 1 178 LEU n 1 179 ALA n 1 180 ASN n 1 181 MET n 1 182 ALA n 1 183 ALA n 1 184 GLU n 1 185 SER n 1 186 ARG n 1 187 VAL n 1 188 GLY n 1 189 GLY n 1 190 LEU n 1 191 LEU n 1 192 GLY n 1 193 GLY n 1 194 LYS n 1 195 PRO n 1 196 GLY n 1 197 VAL n 1 198 THR n 1 199 VAL n 1 200 PHE n 1 201 HIS n 1 202 MET n 1 203 GLY n 1 204 ASP n 1 205 SER n 1 206 LYS n 1 207 LYS n 1 208 ALA n 1 209 LEU n 1 210 GLN n 1 211 PRO n 1 212 ILE n 1 213 TYR n 1 214 ASP n 1 215 LEU n 1 216 LEU n 1 217 GLU n 1 218 ASN n 1 219 CYS n 1 220 ASP n 1 221 VAL n 1 222 PRO n 1 223 ILE n 1 224 SER n 1 225 LYS n 1 226 LEU n 1 227 LEU n 1 228 PRO n 1 229 THR n 1 230 HIS n 1 231 VAL n 1 232 ASN n 1 233 ARG n 1 234 ASN n 1 235 VAL n 1 236 PRO n 1 237 LEU n 1 238 PHE n 1 239 GLU n 1 240 GLN n 1 241 ALA n 1 242 LEU n 1 243 GLU n 1 244 PHE n 1 245 ALA n 1 246 ARG n 1 247 LYS n 1 248 GLY n 1 249 GLY n 1 250 THR n 1 251 ILE n 1 252 ASP n 1 253 ILE n 1 254 THR n 1 255 SER n 1 256 SER n 1 257 ILE n 1 258 ASP n 1 259 GLU n 1 260 PRO n 1 261 VAL n 1 262 ALA n 1 263 PRO n 1 264 ALA n 1 265 GLU n 1 266 GLY n 1 267 ILE n 1 268 ALA n 1 269 ARG n 1 270 ALA n 1 271 VAL n 1 272 GLN n 1 273 ALA n 1 274 GLY n 1 275 ILE n 1 276 PRO n 1 277 LEU n 1 278 ALA n 1 279 ARG n 1 280 VAL n 1 281 THR n 1 282 LEU n 1 283 SER n 1 284 SER n 1 285 ASP n 1 286 GLY n 1 287 ASN n 1 288 GLY n 1 289 SER n 1 290 GLN n 1 291 PRO n 1 292 PHE n 1 293 PHE n 1 294 ASP n 1 295 ASP n 1 296 GLU n 1 297 GLY n 1 298 ASN n 1 299 LEU n 1 300 THR n 1 301 HIS n 1 302 ILE n 1 303 GLY n 1 304 VAL n 1 305 ALA n 1 306 GLY n 1 307 PHE n 1 308 GLU n 1 309 THR n 1 310 LEU n 1 311 LEU n 1 312 GLU n 1 313 THR n 1 314 VAL n 1 315 GLN n 1 316 VAL n 1 317 LEU n 1 318 VAL n 1 319 LYS n 1 320 ASP n 1 321 TYR n 1 322 ASP n 1 323 PHE n 1 324 SER n 1 325 ILE n 1 326 SER n 1 327 ASP n 1 328 ALA n 1 329 LEU n 1 330 ARG n 1 331 PRO n 1 332 LEU n 1 333 THR n 1 334 SER n 1 335 SER n 1 336 VAL n 1 337 ALA n 1 338 GLY n 1 339 PHE n 1 340 LEU n 1 341 ASN n 1 342 LEU n 1 343 THR n 1 344 GLY n 1 345 LYS n 1 346 GLY n 1 347 GLU n 1 348 ILE n 1 349 LEU n 1 350 PRO n 1 351 GLY n 1 352 ASN n 1 353 ASP n 1 354 ALA n 1 355 ASP n 1 356 LEU n 1 357 LEU n 1 358 VAL n 1 359 MET n 1 360 THR n 1 361 PRO n 1 362 GLU n 1 363 LEU n 1 364 ARG n 1 365 ILE n 1 366 GLU n 1 367 GLN n 1 368 VAL n 1 369 TYR n 1 370 ALA n 1 371 ARG n 1 372 GLY n 1 373 LYS n 1 374 LEU n 1 375 MET n 1 376 VAL n 1 377 LYS n 1 378 ASP n 1 379 GLY n 1 380 LYS n 1 381 ALA n 1 382 CYS n 1 383 VAL n 1 384 LYS n 1 385 GLY n 1 386 THR n 1 387 PHE n 1 388 GLU n 1 389 THR n 1 390 ALA n # _entity_src_gen.entity_id 1 _entity_src_gen.pdbx_src_id 1 _entity_src_gen.pdbx_alt_source_flag sample _entity_src_gen.pdbx_seq_type ? _entity_src_gen.pdbx_beg_seq_num ? _entity_src_gen.pdbx_end_seq_num ? _entity_src_gen.gene_src_common_name ? _entity_src_gen.gene_src_genus Escherichia _entity_src_gen.pdbx_gene_src_gene 'IADA OR B4328' _entity_src_gen.gene_src_species ? _entity_src_gen.gene_src_strain ? _entity_src_gen.gene_src_tissue ? _entity_src_gen.gene_src_tissue_fraction ? _entity_src_gen.gene_src_details ? _entity_src_gen.pdbx_gene_src_fragment ? _entity_src_gen.pdbx_gene_src_scientific_name 'Escherichia coli' _entity_src_gen.pdbx_gene_src_ncbi_taxonomy_id 562 _entity_src_gen.pdbx_gene_src_variant ? _entity_src_gen.pdbx_gene_src_cell_line ? _entity_src_gen.pdbx_gene_src_atcc ? _entity_src_gen.pdbx_gene_src_organ ? _entity_src_gen.pdbx_gene_src_organelle ? _entity_src_gen.pdbx_gene_src_cell ? _entity_src_gen.pdbx_gene_src_cellular_location ? _entity_src_gen.host_org_common_name ? _entity_src_gen.pdbx_host_org_scientific_name 'Escherichia coli' _entity_src_gen.pdbx_host_org_ncbi_taxonomy_id 562 _entity_src_gen.host_org_genus Escherichia _entity_src_gen.pdbx_host_org_gene ? _entity_src_gen.pdbx_host_org_organ ? _entity_src_gen.host_org_species ? _entity_src_gen.pdbx_host_org_tissue ? _entity_src_gen.pdbx_host_org_tissue_fraction ? _entity_src_gen.pdbx_host_org_strain 'BL21(DE3)star' _entity_src_gen.pdbx_host_org_variant ? _entity_src_gen.pdbx_host_org_cell_line ? _entity_src_gen.pdbx_host_org_atcc ? _entity_src_gen.pdbx_host_org_culture_collection ? _entity_src_gen.pdbx_host_org_cell ? _entity_src_gen.pdbx_host_org_organelle ? _entity_src_gen.pdbx_host_org_cellular_location ? _entity_src_gen.pdbx_host_org_vector_type plasmid _entity_src_gen.pdbx_host_org_vector ? _entity_src_gen.host_org_details ? _entity_src_gen.expression_system_id ? _entity_src_gen.plasmid_name ? _entity_src_gen.plasmid_details ? _entity_src_gen.pdbx_description ? # _struct_ref.id 1 _struct_ref.db_name UNP _struct_ref.db_code IADA_ECOLI _struct_ref.pdbx_db_accession P39377 _struct_ref.entity_id 1 _struct_ref.pdbx_seq_one_letter_code ;MIDYTAAGFTLLQGAHLYAPEDRGICDVLVANGKIIAVASNIPSDIVPNCTVVDLSGQILCPGFIDQHVHLIGGGGEAGP TTRTPEVALSRLTEAGVTSVVGLLGTDSISRHPESLLAKTRALNEEGISAWMLTGAYHVPSRTITGSVEKDVAIIDRVIG VKCAISDHRSAAPDVYHLANMAAESRVGGLLGGKPGVTVFHMGDSKKALQPIYDLLENCDVPISKLLPTHVNRNVPLFEQ ALEFARKGGTIDITSSIDEPVAPAEGIARAVQAGIPLARVTLSSDGNGSQPFFDDEGNLTHIGVAGFETLLETVQVLVKD YDFSISDALRPLTSSVAGFLNLTGKGEILPGNDADLLVMTPELRIEQVYARGKLMVKDGKACVKGTFETA ; _struct_ref.pdbx_align_begin 1 _struct_ref.pdbx_db_isoform ? # loop_ _struct_ref_seq.align_id _struct_ref_seq.ref_id _struct_ref_seq.pdbx_PDB_id_code _struct_ref_seq.pdbx_strand_id _struct_ref_seq.seq_align_beg _struct_ref_seq.pdbx_seq_align_beg_ins_code _struct_ref_seq.seq_align_end _struct_ref_seq.pdbx_seq_align_end_ins_code _struct_ref_seq.pdbx_db_accession _struct_ref_seq.db_align_beg _struct_ref_seq.pdbx_db_align_beg_ins_code _struct_ref_seq.db_align_end _struct_ref_seq.pdbx_db_align_end_ins_code _struct_ref_seq.pdbx_auth_seq_align_beg _struct_ref_seq.pdbx_auth_seq_align_end 1 1 1ONX A 1 ? 390 ? P39377 1 ? 390 ? 1 390 2 1 1ONX B 1 ? 390 ? P39377 1 ? 390 ? 1 390 # loop_ _chem_comp.id _chem_comp.type _chem_comp.mon_nstd_flag _chem_comp.name _chem_comp.pdbx_synonyms _chem_comp.formula _chem_comp.formula_weight ALA 'L-peptide linking' y ALANINE ? 'C3 H7 N O2' 89.093 ARG 'L-peptide linking' y ARGININE ? 'C6 H15 N4 O2 1' 175.209 ASN 'L-peptide linking' y ASPARAGINE ? 'C4 H8 N2 O3' 132.118 ASP 'L-peptide linking' y 'ASPARTIC ACID' ? 'C4 H7 N O4' 133.103 CYS 'L-peptide linking' y CYSTEINE ? 'C3 H7 N O2 S' 121.158 GLN 'L-peptide linking' y GLUTAMINE ? 'C5 H10 N2 O3' 146.144 GLU 'L-peptide linking' y 'GLUTAMIC ACID' ? 'C5 H9 N O4' 147.129 GLY 'peptide linking' y GLYCINE ? 'C2 H5 N O2' 75.067 HIS 'L-peptide linking' y HISTIDINE ? 'C6 H10 N3 O2 1' 156.162 HOH non-polymer . WATER ? 'H2 O' 18.015 ILE 'L-peptide linking' y ISOLEUCINE ? 'C6 H13 N O2' 131.173 KCX 'L-peptide linking' n 'LYSINE NZ-CARBOXYLIC ACID' ? 'C7 H14 N2 O4' 190.197 LEU 'L-peptide linking' y LEUCINE ? 'C6 H13 N O2' 131.173 LYS 'L-peptide linking' y LYSINE ? 'C6 H15 N2 O2 1' 147.195 MET 'L-peptide linking' y METHIONINE ? 'C5 H11 N O2 S' 149.211 PHE 'L-peptide linking' y PHENYLALANINE ? 'C9 H11 N O2' 165.189 PRO 'L-peptide linking' y PROLINE ? 'C5 H9 N O2' 115.130 SER 'L-peptide linking' y SERINE ? 'C3 H7 N O3' 105.093 THR 'L-peptide linking' y THREONINE ? 'C4 H9 N O3' 119.119 TRP 'L-peptide linking' y TRYPTOPHAN ? 'C11 H12 N2 O2' 204.225 TYR 'L-peptide linking' y TYROSINE ? 'C9 H11 N O3' 181.189 VAL 'L-peptide linking' y VALINE ? 'C5 H11 N O2' 117.146 ZN non-polymer . 'ZINC ION' ? 'Zn 2' 65.409 # _exptl.entry_id 1ONX _exptl.method 'X-RAY DIFFRACTION' _exptl.crystals_number 1 # _exptl_crystal.id 1 _exptl_crystal.density_meas ? _exptl_crystal.density_Matthews 2.89 _exptl_crystal.density_percent_sol 57.10 _exptl_crystal.description ? _exptl_crystal.F_000 ? _exptl_crystal.preparation ? # _exptl_crystal_grow.crystal_id 1 _exptl_crystal_grow.method 'VAPOR DIFFUSION, HANGING DROP' _exptl_crystal_grow.temp 295 _exptl_crystal_grow.temp_details ? _exptl_crystal_grow.pH 5.0 _exptl_crystal_grow.pdbx_details 'PEG8000, homopipes, magnesium chloride, pH 5.0, VAPOR DIFFUSION, HANGING DROP, temperature 295K' _exptl_crystal_grow.pdbx_pH_range . # _diffrn.id 1 _diffrn.ambient_temp 277 _diffrn.ambient_temp_details ? _diffrn.crystal_id 1 # _diffrn_detector.diffrn_id 1 _diffrn_detector.detector 'AREA DETECTOR' _diffrn_detector.type 'SIEMENS HI-STAR' _diffrn_detector.pdbx_collection_date 2003-01-20 _diffrn_detector.details ;supper "long" mirrors ; # _diffrn_radiation.diffrn_id 1 _diffrn_radiation.wavelength_id 1 _diffrn_radiation.pdbx_monochromatic_or_laue_m_l M _diffrn_radiation.monochromator 'Ni FILTER' _diffrn_radiation.pdbx_diffrn_protocol 'SINGLE WAVELENGTH' _diffrn_radiation.pdbx_scattering_type x-ray # _diffrn_radiation_wavelength.id 1 _diffrn_radiation_wavelength.wavelength 1.5418 _diffrn_radiation_wavelength.wt 1.0 # _diffrn_source.diffrn_id 1 _diffrn_source.source 'ROTATING ANODE' _diffrn_source.type 'RIGAKU RU200' _diffrn_source.pdbx_synchrotron_site ? _diffrn_source.pdbx_synchrotron_beamline ? _diffrn_source.pdbx_wavelength ? _diffrn_source.pdbx_wavelength_list 1.5418 # _reflns.entry_id 1ONX _reflns.observed_criterion_sigma_F 0 _reflns.observed_criterion_sigma_I 0 _reflns.d_resolution_high 2.10 _reflns.d_resolution_low 30.0 _reflns.number_all 55201 _reflns.number_obs 55201 _reflns.percent_possible_obs 94.5 _reflns.pdbx_Rmerge_I_obs ? _reflns.pdbx_Rsym_value 0.082 _reflns.pdbx_netI_over_sigmaI 6.7 _reflns.B_iso_Wilson_estimate ? _reflns.pdbx_redundancy 4.2 _reflns.R_free_details ? _reflns.limit_h_max ? _reflns.limit_h_min ? _reflns.limit_k_max ? _reflns.limit_k_min ? _reflns.limit_l_max ? _reflns.limit_l_min ? _reflns.observed_criterion_F_max ? _reflns.observed_criterion_F_min ? _reflns.pdbx_chi_squared ? _reflns.pdbx_scaling_rejects ? _reflns.pdbx_ordinal 1 _reflns.pdbx_diffrn_id 1 # _reflns_shell.d_res_high 2.10 _reflns_shell.d_res_low 2.20 _reflns_shell.percent_possible_all 75.4 _reflns_shell.Rmerge_I_obs ? _reflns_shell.pdbx_Rsym_value 0.263 _reflns_shell.meanI_over_sigI_obs 1.6 _reflns_shell.pdbx_redundancy 1.9 _reflns_shell.percent_possible_obs ? _reflns_shell.number_unique_all 5640 _reflns_shell.number_measured_all ? _reflns_shell.number_measured_obs ? _reflns_shell.number_unique_obs ? _reflns_shell.pdbx_chi_squared ? _reflns_shell.pdbx_ordinal 1 _reflns_shell.pdbx_diffrn_id 1 # _refine.entry_id 1ONX _refine.ls_d_res_high 2.10 _refine.ls_d_res_low 30.0 _refine.pdbx_ls_sigma_F 0 _refine.pdbx_ls_sigma_I ? _refine.ls_number_reflns_all 55201 _refine.ls_number_reflns_obs 55201 _refine.ls_number_reflns_R_free 5583 _refine.ls_percent_reflns_obs 94.5 _refine.ls_R_factor_all 0.182 _refine.ls_R_factor_obs 0.182 _refine.ls_R_factor_R_work 0.177 _refine.ls_R_factor_R_free 0.246 _refine.ls_redundancy_reflns_obs ? _refine.pdbx_data_cutoff_high_absF ? _refine.pdbx_data_cutoff_low_absF ? _refine.ls_number_parameters ? _refine.ls_number_restraints ? _refine.ls_percent_reflns_R_free ? _refine.ls_R_factor_R_free_error ? _refine.ls_R_factor_R_free_error_details ? _refine.pdbx_method_to_determine_struct 'MOLECULAR REPLACEMENT' _refine.pdbx_starting_model 1ONW _refine.pdbx_ls_cross_valid_method THROUGHOUT _refine.pdbx_R_Free_selection_details random _refine.pdbx_stereochem_target_val_spec_case ? _refine.pdbx_stereochemistry_target_values 'Engh & Huber' _refine.solvent_model_details ? _refine.solvent_model_param_bsol ? _refine.solvent_model_param_ksol ? _refine.occupancy_max ? _refine.occupancy_min ? _refine.pdbx_isotropic_thermal_model ? _refine.B_iso_mean ? _refine.aniso_B[1][1] ? _refine.aniso_B[1][2] ? _refine.aniso_B[1][3] ? _refine.aniso_B[2][2] ? _refine.aniso_B[2][3] ? _refine.aniso_B[3][3] ? _refine.details ? _refine.B_iso_min ? _refine.B_iso_max ? _refine.correlation_coeff_Fo_to_Fc ? _refine.correlation_coeff_Fo_to_Fc_free ? _refine.pdbx_solvent_vdw_probe_radii ? _refine.pdbx_solvent_ion_probe_radii ? _refine.pdbx_solvent_shrinkage_radii ? _refine.overall_SU_R_Cruickshank_DPI ? _refine.overall_SU_R_free ? _refine.overall_SU_B ? _refine.overall_SU_ML ? _refine.pdbx_overall_ESU_R ? _refine.pdbx_overall_ESU_R_Free ? _refine.pdbx_data_cutoff_high_rms_absF ? _refine.pdbx_refine_id 'X-RAY DIFFRACTION' _refine.pdbx_overall_phase_error ? _refine.ls_wR_factor_R_free ? _refine.ls_wR_factor_R_work ? _refine.overall_FOM_free_R_set ? _refine.overall_FOM_work_R_set ? _refine.pdbx_diffrn_id 1 _refine.pdbx_TLS_residual_ADP_flag ? _refine.pdbx_overall_SU_R_free_Cruickshank_DPI ? _refine.pdbx_overall_SU_R_Blow_DPI ? _refine.pdbx_overall_SU_R_free_Blow_DPI ? # _refine_hist.pdbx_refine_id 'X-RAY DIFFRACTION' _refine_hist.cycle_id LAST _refine_hist.pdbx_number_atoms_protein 5766 _refine_hist.pdbx_number_atoms_nucleic_acid 0 _refine_hist.pdbx_number_atoms_ligand 22 _refine_hist.number_atoms_solvent 257 _refine_hist.number_atoms_total 6045 _refine_hist.d_res_high 2.10 _refine_hist.d_res_low 30.0 # loop_ _refine_ls_restr.type _refine_ls_restr.dev_ideal _refine_ls_restr.dev_ideal_target _refine_ls_restr.weight _refine_ls_restr.number _refine_ls_restr.pdbx_refine_id _refine_ls_restr.pdbx_restraint_function t_bond_d 0.013 ? ? ? 'X-RAY DIFFRACTION' ? t_angle_deg 2.30 ? ? ? 'X-RAY DIFFRACTION' ? # _struct.entry_id 1ONX _struct.title 'Crystal structure of isoaspartyl dipeptidase from escherichia coli complexed with aspartate' _struct.pdbx_descriptor 'Isoaspartyl dipeptidase, ASPARTIC ACID' _struct.pdbx_model_details ? _struct.pdbx_CASP_flag ? _struct.pdbx_model_type_details ? # _struct_keywords.entry_id 1ONX _struct_keywords.pdbx_keywords HYDROLASE _struct_keywords.text 'amidohydrolase, hydrolase, metalloprotease' # loop_ _struct_asym.id _struct_asym.pdbx_blank_PDB_chainid_flag _struct_asym.pdbx_modified _struct_asym.entity_id _struct_asym.details A N N 1 ? B N N 1 ? C N N 2 ? D N N 2 ? E N N 3 ? F N N 2 ? G N N 2 ? H N N 3 ? I N N 4 ? J N N 4 ? # _struct_biol.id 1 _struct_biol.details ;The biological unit is an octamer. It is generated by expanding the crystallographic independent unit around the crystallographic 4-fold axis using the following three transformations: (I)TRANSLATION VECTOR IN fractions of cell edge 0.500 0.500 0.000 ROTATION MATRIX 0.000 1.000 0.000 -1.000 0.000 0.000 0.000 0.000 1.000 (II)TRANSLATION VECTOR IN fractions of cell edge 1.000 0.000 0.000 ROTATION MATRIX -1.000 0.000 0.000 0.000 -1.000 0.000 0.000 0.000 1.000 (III)TRANSLATION VECTOR IN fractions of cell edge 0.500 -0.500 0.000 ROTATION MATRIX 0.000 -1.000 0.000 1.000 0.000 0.000 0.000 0.000 1.000 ; _struct_biol.pdbx_parent_biol_id ? # loop_ _struct_conf.conf_type_id _struct_conf.id _struct_conf.pdbx_PDB_helix_id _struct_conf.beg_label_comp_id _struct_conf.beg_label_asym_id _struct_conf.beg_label_seq_id _struct_conf.pdbx_beg_PDB_ins_code _struct_conf.end_label_comp_id _struct_conf.end_label_asym_id _struct_conf.end_label_seq_id _struct_conf.pdbx_end_PDB_ins_code _struct_conf.beg_auth_comp_id _struct_conf.beg_auth_asym_id _struct_conf.beg_auth_seq_id _struct_conf.end_auth_comp_id _struct_conf.end_auth_asym_id _struct_conf.end_auth_seq_id _struct_conf.pdbx_PDB_helix_class _struct_conf.details _struct_conf.pdbx_PDB_helix_length HELX_P HELX_P1 1 TYR A 4 ? GLY A 8 ? TYR A 4 GLY A 8 5 ? 5 HELX_P HELX_P2 2 GLY A 79 ? ARG A 83 ? GLY A 79 ARG A 83 5 ? 5 HELX_P HELX_P3 3 ALA A 88 ? ALA A 95 ? ALA A 88 ALA A 95 1 ? 8 HELX_P HELX_P4 4 HIS A 112 ? GLY A 127 ? HIS A 112 GLY A 127 1 ? 16 HELX_P HELX_P5 5 SER A 147 ? ILE A 155 ? SER A 147 ILE A 155 1 ? 9 HELX_P HELX_P6 6 ASP A 174 ? GLY A 193 ? ASP A 174 GLY A 193 1 ? 20 HELX_P HELX_P7 7 LEU A 209 ? ASN A 218 ? LEU A 209 ASN A 218 1 ? 10 HELX_P HELX_P8 8 PRO A 222 ? SER A 224 ? PRO A 222 SER A 224 5 ? 3 HELX_P HELX_P9 9 HIS A 230 ? ARG A 233 ? HIS A 230 ARG A 233 5 ? 4 HELX_P HELX_P10 10 ASN A 234 ? LYS A 247 ? ASN A 234 LYS A 247 1 ? 14 HELX_P HELX_P11 11 ALA A 262 ? ALA A 273 ? ALA A 262 ALA A 273 1 ? 12 HELX_P HELX_P12 12 PRO A 276 ? ALA A 278 ? PRO A 276 ALA A 278 5 ? 3 HELX_P HELX_P13 13 GLU A 308 ? ASP A 322 ? GLU A 308 ASP A 322 1 ? 15 HELX_P HELX_P14 14 SER A 324 ? ARG A 330 ? SER A 324 ARG A 330 1 ? 7 HELX_P HELX_P15 15 THR A 333 ? LEU A 340 ? THR A 333 LEU A 340 1 ? 8 HELX_P HELX_P16 16 TYR B 4 ? GLY B 8 ? TYR B 4 GLY B 8 5 ? 5 HELX_P HELX_P17 17 GLY B 79 ? ARG B 83 ? GLY B 79 ARG B 83 5 ? 5 HELX_P HELX_P18 18 ALA B 88 ? GLU B 94 ? ALA B 88 GLU B 94 1 ? 7 HELX_P HELX_P19 19 HIS B 112 ? GLU B 126 ? HIS B 112 GLU B 126 1 ? 15 HELX_P HELX_P20 20 SER B 147 ? ILE B 155 ? SER B 147 ILE B 155 1 ? 9 HELX_P HELX_P21 21 ASP B 174 ? GLY B 193 ? ASP B 174 GLY B 193 1 ? 20 HELX_P HELX_P22 22 LEU B 209 ? ASN B 218 ? LEU B 209 ASN B 218 1 ? 10 HELX_P HELX_P23 23 PRO B 222 ? SER B 224 ? PRO B 222 SER B 224 5 ? 3 HELX_P HELX_P24 24 HIS B 230 ? ARG B 233 ? HIS B 230 ARG B 233 5 ? 4 HELX_P HELX_P25 25 ASN B 234 ? LYS B 247 ? ASN B 234 LYS B 247 1 ? 14 HELX_P HELX_P26 26 ALA B 262 ? ALA B 273 ? ALA B 262 ALA B 273 1 ? 12 HELX_P HELX_P27 27 PRO B 276 ? ALA B 278 ? PRO B 276 ALA B 278 5 ? 3 HELX_P HELX_P28 28 GLU B 308 ? ASP B 322 ? GLU B 308 ASP B 322 1 ? 15 HELX_P HELX_P29 29 SER B 324 ? ARG B 330 ? SER B 324 ARG B 330 1 ? 7 HELX_P HELX_P30 30 THR B 333 ? LEU B 340 ? THR B 333 LEU B 340 1 ? 8 # _struct_conf_type.id HELX_P _struct_conf_type.criteria ? _struct_conf_type.reference ? # loop_ _struct_conn.id _struct_conn.conn_type_id _struct_conn.pdbx_leaving_atom_flag _struct_conn.pdbx_PDB_id _struct_conn.ptnr1_label_asym_id _struct_conn.ptnr1_label_comp_id _struct_conn.ptnr1_label_seq_id _struct_conn.ptnr1_label_atom_id _struct_conn.pdbx_ptnr1_label_alt_id _struct_conn.pdbx_ptnr1_PDB_ins_code _struct_conn.pdbx_ptnr1_standard_comp_id _struct_conn.ptnr1_symmetry _struct_conn.ptnr2_label_asym_id _struct_conn.ptnr2_label_comp_id _struct_conn.ptnr2_label_seq_id _struct_conn.ptnr2_label_atom_id _struct_conn.pdbx_ptnr2_label_alt_id _struct_conn.pdbx_ptnr2_PDB_ins_code _struct_conn.ptnr1_auth_asym_id _struct_conn.ptnr1_auth_comp_id _struct_conn.ptnr1_auth_seq_id _struct_conn.ptnr2_auth_asym_id _struct_conn.ptnr2_auth_comp_id _struct_conn.ptnr2_auth_seq_id _struct_conn.ptnr2_symmetry _struct_conn.pdbx_ptnr3_label_atom_id _struct_conn.pdbx_ptnr3_label_seq_id _struct_conn.pdbx_ptnr3_label_comp_id _struct_conn.pdbx_ptnr3_label_asym_id _struct_conn.pdbx_ptnr3_label_alt_id _struct_conn.pdbx_ptnr3_PDB_ins_code _struct_conn.details _struct_conn.pdbx_dist_value _struct_conn.pdbx_value_order covale1 covale ? ? A VAL 161 C ? ? ? 1_555 A KCX 162 N ? ? A VAL 161 A KCX 162 1_555 ? ? ? ? ? ? ? 1.330 ? covale2 covale ? ? A KCX 162 C ? ? ? 1_555 A CYS 163 N ? ? A KCX 162 A CYS 163 1_555 ? ? ? ? ? ? ? 1.343 ? covale3 covale ? ? B VAL 161 C ? ? ? 1_555 B KCX 162 N ? ? B VAL 161 B KCX 162 1_555 ? ? ? ? ? ? ? 1.342 ? covale4 covale ? ? B KCX 162 C ? ? ? 1_555 B CYS 163 N ? ? B KCX 162 B CYS 163 1_555 ? ? ? ? ? ? ? 1.339 ? metalc1 metalc ? ? A HIS 70 NE2 ? ? ? 1_555 C ZN . ZN ? ? A HIS 70 A ZN 401 1_555 ? ? ? ? ? ? ? 2.286 ? metalc2 metalc ? ? A KCX 162 OQ1 ? ? ? 1_555 C ZN . ZN ? ? A KCX 162 A ZN 401 1_555 ? ? ? ? ? ? ? 2.186 ? metalc3 metalc ? ? A HIS 201 ND1 ? ? ? 1_555 D ZN . ZN ? ? A HIS 201 A ZN 402 1_555 ? ? ? ? ? ? ? 1.917 ? metalc4 metalc ? ? A HIS 230 NE2 ? ? ? 1_555 D ZN . ZN ? ? A HIS 230 A ZN 402 1_555 ? ? ? ? ? ? ? 2.238 ? metalc5 metalc ? ? A ASP 285 OD1 ? ? ? 1_555 C ZN . ZN ? ? A ASP 285 A ZN 401 1_555 ? ? ? ? ? ? ? 2.121 ? metalc6 metalc ? ? B HIS 70 NE2 ? ? ? 1_555 F ZN . ZN ? ? B HIS 70 B ZN 501 1_555 ? ? ? ? ? ? ? 2.279 ? metalc7 metalc ? ? B KCX 162 OQ1 ? ? ? 1_555 F ZN . ZN ? ? B KCX 162 B ZN 501 1_555 ? ? ? ? ? ? ? 2.206 ? metalc8 metalc ? ? B KCX 162 OQ2 ? ? ? 1_555 G ZN . ZN ? ? B KCX 162 B ZN 502 1_555 ? ? ? ? ? ? ? 2.182 ? metalc9 metalc ? ? B HIS 201 ND1 ? ? ? 1_555 G ZN . ZN ? ? B HIS 201 B ZN 502 1_555 ? ? ? ? ? ? ? 1.911 ? metalc10 metalc ? ? B HIS 230 NE2 ? ? ? 1_555 G ZN . ZN ? ? B HIS 230 B ZN 502 1_555 ? ? ? ? ? ? ? 2.115 ? metalc11 metalc ? ? B ASP 285 OD1 ? ? ? 1_555 F ZN . ZN ? ? B ASP 285 B ZN 501 1_555 ? ? ? ? ? ? ? 2.181 ? metalc12 metalc ? ? D ZN . ZN ? ? ? 1_555 E ASP . OD2 ? ? A ZN 402 A ASP 450 1_555 ? ? ? ? ? ? ? 2.246 ? metalc13 metalc ? ? G ZN . ZN ? ? ? 1_555 H ASP . OD1 ? ? B ZN 502 B ASP 550 1_555 ? ? ? ? ? ? ? 1.967 ? # loop_ _struct_conn_type.id _struct_conn_type.criteria _struct_conn_type.reference covale ? ? metalc ? ? # loop_ _struct_mon_prot_cis.pdbx_id _struct_mon_prot_cis.label_comp_id _struct_mon_prot_cis.label_seq_id _struct_mon_prot_cis.label_asym_id _struct_mon_prot_cis.label_alt_id _struct_mon_prot_cis.pdbx_PDB_ins_code _struct_mon_prot_cis.auth_comp_id _struct_mon_prot_cis.auth_seq_id _struct_mon_prot_cis.auth_asym_id _struct_mon_prot_cis.pdbx_label_comp_id_2 _struct_mon_prot_cis.pdbx_label_seq_id_2 _struct_mon_prot_cis.pdbx_label_asym_id_2 _struct_mon_prot_cis.pdbx_PDB_ins_code_2 _struct_mon_prot_cis.pdbx_auth_comp_id_2 _struct_mon_prot_cis.pdbx_auth_seq_id_2 _struct_mon_prot_cis.pdbx_auth_asym_id_2 _struct_mon_prot_cis.pdbx_PDB_model_num _struct_mon_prot_cis.pdbx_omega_angle 1 ALA 19 A . ? ALA 19 A PRO 20 A ? PRO 20 A 1 1.47 2 VAL 139 A . ? VAL 139 A PRO 140 A ? PRO 140 A 1 0.27 3 GLU 259 A . ? GLU 259 A PRO 260 A ? PRO 260 A 1 -3.46 4 ALA 19 B . ? ALA 19 B PRO 20 B ? PRO 20 B 1 3.81 5 VAL 139 B . ? VAL 139 B PRO 140 B ? PRO 140 B 1 1.61 6 GLU 259 B . ? GLU 259 B PRO 260 B ? PRO 260 B 1 -0.90 # loop_ _struct_sheet.id _struct_sheet.type _struct_sheet.number_strands _struct_sheet.details A ? 4 ? B ? 8 ? C ? 6 ? D ? 2 ? E ? 2 ? F ? 4 ? G ? 8 ? H ? 6 ? I ? 2 ? J ? 2 ? # loop_ _struct_sheet_order.sheet_id _struct_sheet_order.range_id_1 _struct_sheet_order.range_id_2 _struct_sheet_order.offset _struct_sheet_order.sense A 1 2 ? anti-parallel A 2 3 ? anti-parallel A 3 4 ? parallel B 1 2 ? anti-parallel B 2 3 ? anti-parallel B 3 4 ? parallel B 4 5 ? anti-parallel B 5 6 ? anti-parallel B 6 7 ? anti-parallel B 7 8 ? anti-parallel C 1 2 ? parallel C 2 3 ? parallel C 3 4 ? parallel C 4 5 ? parallel C 5 6 ? parallel D 1 2 ? parallel E 1 2 ? anti-parallel F 1 2 ? anti-parallel F 2 3 ? anti-parallel F 3 4 ? parallel G 1 2 ? anti-parallel G 2 3 ? anti-parallel G 3 4 ? parallel G 4 5 ? anti-parallel G 5 6 ? anti-parallel G 6 7 ? anti-parallel G 7 8 ? anti-parallel H 1 2 ? parallel H 2 3 ? parallel H 3 4 ? parallel H 4 5 ? parallel H 5 6 ? parallel I 1 2 ? parallel J 1 2 ? anti-parallel # loop_ _struct_sheet_range.sheet_id _struct_sheet_range.id _struct_sheet_range.beg_label_comp_id _struct_sheet_range.beg_label_asym_id _struct_sheet_range.beg_label_seq_id _struct_sheet_range.pdbx_beg_PDB_ins_code _struct_sheet_range.end_label_comp_id _struct_sheet_range.end_label_asym_id _struct_sheet_range.end_label_seq_id _struct_sheet_range.pdbx_end_PDB_ins_code _struct_sheet_range.beg_auth_comp_id _struct_sheet_range.beg_auth_asym_id _struct_sheet_range.beg_auth_seq_id _struct_sheet_range.end_auth_comp_id _struct_sheet_range.end_auth_asym_id _struct_sheet_range.end_auth_seq_id A 1 LYS A 34 ? ALA A 39 ? LYS A 34 ALA A 39 A 2 ASP A 22 ? ALA A 31 ? ASP A 22 ALA A 31 A 3 THR A 10 ? TYR A 18 ? THR A 10 TYR A 18 A 4 THR A 51 ? ASP A 54 ? THR A 51 ASP A 54 B 1 LYS A 34 ? ALA A 39 ? LYS A 34 ALA A 39 B 2 ASP A 22 ? ALA A 31 ? ASP A 22 ALA A 31 B 3 THR A 10 ? TYR A 18 ? THR A 10 TYR A 18 B 4 ILE A 59 ? PRO A 62 ? ILE A 59 PRO A 62 B 5 LEU A 356 ? MET A 359 ? LEU A 356 MET A 359 B 6 ILE A 365 ? ALA A 370 ? ILE A 365 ALA A 370 B 7 LYS A 373 ? LYS A 377 ? LYS A 373 LYS A 377 B 8 LYS A 380 ? ALA A 381 ? LYS A 380 ALA A 381 C 1 PHE A 64 ? VAL A 69 ? PHE A 64 VAL A 69 C 2 VAL A 97 ? GLY A 102 ? VAL A 97 GLY A 102 C 3 SER A 129 ? GLY A 135 ? SER A 129 GLY A 135 C 4 VAL A 158 ? ILE A 165 ? VAL A 158 ILE A 165 C 5 VAL A 197 ? MET A 202 ? VAL A 197 MET A 202 C 6 LEU A 226 ? THR A 229 ? LEU A 226 THR A 229 D 1 ILE A 251 ? THR A 254 ? ILE A 251 THR A 254 D 2 VAL A 280 ? SER A 283 ? VAL A 280 SER A 283 E 1 SER A 289 ? PHE A 293 ? SER A 289 PHE A 293 E 2 LEU A 299 ? VAL A 304 ? LEU A 299 VAL A 304 F 1 LYS B 34 ? ALA B 39 ? LYS B 34 ALA B 39 F 2 ASP B 22 ? ALA B 31 ? ASP B 22 ALA B 31 F 3 THR B 10 ? TYR B 18 ? THR B 10 TYR B 18 F 4 THR B 51 ? ASP B 54 ? THR B 51 ASP B 54 G 1 LYS B 34 ? ALA B 39 ? LYS B 34 ALA B 39 G 2 ASP B 22 ? ALA B 31 ? ASP B 22 ALA B 31 G 3 THR B 10 ? TYR B 18 ? THR B 10 TYR B 18 G 4 ILE B 59 ? PRO B 62 ? ILE B 59 PRO B 62 G 5 LEU B 356 ? MET B 359 ? LEU B 356 MET B 359 G 6 ILE B 365 ? ALA B 370 ? ILE B 365 ALA B 370 G 7 LYS B 373 ? LYS B 377 ? LYS B 373 LYS B 377 G 8 LYS B 380 ? ALA B 381 ? LYS B 380 ALA B 381 H 1 PHE B 64 ? VAL B 69 ? PHE B 64 VAL B 69 H 2 VAL B 97 ? GLY B 102 ? VAL B 97 GLY B 102 H 3 SER B 129 ? GLY B 135 ? SER B 129 GLY B 135 H 4 VAL B 158 ? ILE B 165 ? VAL B 158 ILE B 165 H 5 VAL B 197 ? MET B 202 ? VAL B 197 MET B 202 H 6 LEU B 226 ? THR B 229 ? LEU B 226 THR B 229 I 1 ILE B 251 ? THR B 254 ? ILE B 251 THR B 254 I 2 VAL B 280 ? SER B 283 ? VAL B 280 SER B 283 J 1 SER B 289 ? PHE B 293 ? SER B 289 PHE B 293 J 2 LEU B 299 ? VAL B 304 ? LEU B 299 VAL B 304 # loop_ _pdbx_struct_sheet_hbond.sheet_id _pdbx_struct_sheet_hbond.range_id_1 _pdbx_struct_sheet_hbond.range_id_2 _pdbx_struct_sheet_hbond.range_1_label_atom_id _pdbx_struct_sheet_hbond.range_1_label_comp_id _pdbx_struct_sheet_hbond.range_1_label_asym_id _pdbx_struct_sheet_hbond.range_1_label_seq_id _pdbx_struct_sheet_hbond.range_1_PDB_ins_code _pdbx_struct_sheet_hbond.range_1_auth_atom_id _pdbx_struct_sheet_hbond.range_1_auth_comp_id _pdbx_struct_sheet_hbond.range_1_auth_asym_id _pdbx_struct_sheet_hbond.range_1_auth_seq_id _pdbx_struct_sheet_hbond.range_2_label_atom_id _pdbx_struct_sheet_hbond.range_2_label_comp_id _pdbx_struct_sheet_hbond.range_2_label_asym_id _pdbx_struct_sheet_hbond.range_2_label_seq_id _pdbx_struct_sheet_hbond.range_2_PDB_ins_code _pdbx_struct_sheet_hbond.range_2_auth_atom_id _pdbx_struct_sheet_hbond.range_2_auth_comp_id _pdbx_struct_sheet_hbond.range_2_auth_asym_id _pdbx_struct_sheet_hbond.range_2_auth_seq_id A 1 2 O LYS A 34 ? O LYS A 34 N ALA A 31 ? N ALA A 31 A 2 3 O ARG A 23 ? O ARG A 23 N LEU A 17 ? N LEU A 17 A 3 4 N GLN A 13 ? N GLN A 13 O VAL A 53 ? O VAL A 53 B 1 2 O LYS A 34 ? O LYS A 34 N ALA A 31 ? N ALA A 31 B 2 3 O ARG A 23 ? O ARG A 23 N LEU A 17 ? N LEU A 17 B 3 4 N HIS A 16 ? N HIS A 16 O LEU A 60 ? O LEU A 60 B 4 5 N CYS A 61 ? N CYS A 61 O LEU A 357 ? O LEU A 357 B 5 6 N VAL A 358 ? N VAL A 358 O GLU A 366 ? O GLU A 366 B 6 7 N VAL A 368 ? N VAL A 368 O MET A 375 ? O MET A 375 B 7 8 N LYS A 377 ? N LYS A 377 O LYS A 380 ? O LYS A 380 C 1 2 N PHE A 64 ? N PHE A 64 O THR A 98 ? O THR A 98 C 2 3 N GLY A 102 ? N GLY A 102 O TRP A 131 ? O TRP A 131 C 3 4 N THR A 134 ? N THR A 134 O GLY A 160 ? O GLY A 160 C 4 5 N VAL A 161 ? N VAL A 161 O VAL A 197 ? O VAL A 197 C 5 6 N PHE A 200 ? N PHE A 200 O LEU A 227 ? O LEU A 227 D 1 2 N ILE A 253 ? N ILE A 253 O THR A 281 ? O THR A 281 E 1 2 N PHE A 292 ? N PHE A 292 O HIS A 301 ? O HIS A 301 F 1 2 O ALA B 37 ? O ALA B 37 N LEU B 29 ? N LEU B 29 F 2 3 O VAL B 30 ? O VAL B 30 N THR B 10 ? N THR B 10 F 3 4 N LEU B 11 ? N LEU B 11 O VAL B 53 ? O VAL B 53 G 1 2 O ALA B 37 ? O ALA B 37 N LEU B 29 ? N LEU B 29 G 2 3 O VAL B 30 ? O VAL B 30 N THR B 10 ? N THR B 10 G 3 4 N HIS B 16 ? N HIS B 16 O LEU B 60 ? O LEU B 60 G 4 5 N CYS B 61 ? N CYS B 61 O LEU B 357 ? O LEU B 357 G 5 6 N VAL B 358 ? N VAL B 358 O GLU B 366 ? O GLU B 366 G 6 7 N VAL B 368 ? N VAL B 368 O MET B 375 ? O MET B 375 G 7 8 N LYS B 377 ? N LYS B 377 O LYS B 380 ? O LYS B 380 H 1 2 N ASP B 66 ? N ASP B 66 O VAL B 101 ? O VAL B 101 H 2 3 N GLY B 102 ? N GLY B 102 O TRP B 131 ? O TRP B 131 H 3 4 N THR B 134 ? N THR B 134 O GLY B 160 ? O GLY B 160 H 4 5 N VAL B 161 ? N VAL B 161 O VAL B 199 ? O VAL B 199 H 5 6 N PHE B 200 ? N PHE B 200 O LEU B 227 ? O LEU B 227 I 1 2 N ILE B 253 ? N ILE B 253 O THR B 281 ? O THR B 281 J 1 2 N GLN B 290 ? N GLN B 290 O GLY B 303 ? O GLY B 303 # loop_ _struct_site.id _struct_site.pdbx_evidence_code _struct_site.pdbx_auth_asym_id _struct_site.pdbx_auth_comp_id _struct_site.pdbx_auth_seq_id _struct_site.pdbx_auth_ins_code _struct_site.pdbx_num_residues _struct_site.details AC1 Software ? ? ? ? 5 'BINDING SITE FOR RESIDUE ZN A 401' AC2 Software ? ? ? ? 5 'BINDING SITE FOR RESIDUE ZN A 402' AC3 Software ? ? ? ? 6 'BINDING SITE FOR RESIDUE ZN B 501' AC4 Software ? ? ? ? 6 'BINDING SITE FOR RESIDUE ZN B 502' AC5 Software ? ? ? ? 14 'BINDING SITE FOR RESIDUE ASP A 450' AC6 Software ? ? ? ? 14 'BINDING SITE FOR RESIDUE ASP B 550' # loop_ _struct_site_gen.id _struct_site_gen.site_id _struct_site_gen.pdbx_num_res _struct_site_gen.label_comp_id _struct_site_gen.label_asym_id _struct_site_gen.label_seq_id _struct_site_gen.pdbx_auth_ins_code _struct_site_gen.auth_comp_id _struct_site_gen.auth_asym_id _struct_site_gen.auth_seq_id _struct_site_gen.label_atom_id _struct_site_gen.label_alt_id _struct_site_gen.symmetry _struct_site_gen.details 1 AC1 5 HIS A 68 ? HIS A 68 . ? 1_555 ? 2 AC1 5 HIS A 70 ? HIS A 70 . ? 1_555 ? 3 AC1 5 KCX A 162 ? KCX A 162 . ? 1_555 ? 4 AC1 5 ASP A 285 ? ASP A 285 . ? 1_555 ? 5 AC1 5 ASP E . ? ASP A 450 . ? 1_555 ? 6 AC2 5 TYR A 137 ? TYR A 137 . ? 1_555 ? 7 AC2 5 KCX A 162 ? KCX A 162 . ? 1_555 ? 8 AC2 5 HIS A 201 ? HIS A 201 . ? 1_555 ? 9 AC2 5 HIS A 230 ? HIS A 230 . ? 1_555 ? 10 AC2 5 ASP E . ? ASP A 450 . ? 1_555 ? 11 AC3 6 HIS B 68 ? HIS B 68 . ? 1_555 ? 12 AC3 6 HIS B 70 ? HIS B 70 . ? 1_555 ? 13 AC3 6 KCX B 162 ? KCX B 162 . ? 1_555 ? 14 AC3 6 ASP B 285 ? ASP B 285 . ? 1_555 ? 15 AC3 6 ZN G . ? ZN B 502 . ? 1_555 ? 16 AC3 6 ASP H . ? ASP B 550 . ? 1_555 ? 17 AC4 6 TYR B 137 ? TYR B 137 . ? 1_555 ? 18 AC4 6 KCX B 162 ? KCX B 162 . ? 1_555 ? 19 AC4 6 HIS B 201 ? HIS B 201 . ? 1_555 ? 20 AC4 6 HIS B 230 ? HIS B 230 . ? 1_555 ? 21 AC4 6 ZN F . ? ZN B 501 . ? 1_555 ? 22 AC4 6 ASP H . ? ASP B 550 . ? 1_555 ? 23 AC5 14 GLY A 74 ? GLY A 74 . ? 1_555 ? 24 AC5 14 GLY A 75 ? GLY A 75 . ? 1_555 ? 25 AC5 14 GLU A 77 ? GLU A 77 . ? 1_555 ? 26 AC5 14 GLY A 105 ? GLY A 105 . ? 1_555 ? 27 AC5 14 THR A 106 ? THR A 106 . ? 1_555 ? 28 AC5 14 TYR A 137 ? TYR A 137 . ? 1_555 ? 29 AC5 14 KCX A 162 ? KCX A 162 . ? 1_555 ? 30 AC5 14 HIS A 201 ? HIS A 201 . ? 1_555 ? 31 AC5 14 ASP A 285 ? ASP A 285 . ? 1_555 ? 32 AC5 14 GLY A 288 ? GLY A 288 . ? 1_555 ? 33 AC5 14 SER A 289 ? SER A 289 . ? 1_555 ? 34 AC5 14 ZN C . ? ZN A 401 . ? 1_555 ? 35 AC5 14 ZN D . ? ZN A 402 . ? 1_555 ? 36 AC5 14 HOH I . ? HOH A 477 . ? 1_555 ? 37 AC6 14 GLY B 74 ? GLY B 74 . ? 1_555 ? 38 AC6 14 GLY B 75 ? GLY B 75 . ? 1_555 ? 39 AC6 14 GLU B 77 ? GLU B 77 . ? 1_555 ? 40 AC6 14 GLY B 105 ? GLY B 105 . ? 1_555 ? 41 AC6 14 THR B 106 ? THR B 106 . ? 1_555 ? 42 AC6 14 TYR B 137 ? TYR B 137 . ? 1_555 ? 43 AC6 14 KCX B 162 ? KCX B 162 . ? 1_555 ? 44 AC6 14 HIS B 201 ? HIS B 201 . ? 1_555 ? 45 AC6 14 ASP B 285 ? ASP B 285 . ? 1_555 ? 46 AC6 14 GLY B 288 ? GLY B 288 . ? 1_555 ? 47 AC6 14 SER B 289 ? SER B 289 . ? 1_555 ? 48 AC6 14 HOH J . ? HOH B 474 . ? 1_555 ? 49 AC6 14 ZN F . ? ZN B 501 . ? 1_555 ? 50 AC6 14 ZN G . ? ZN B 502 . ? 1_555 ? # _database_PDB_matrix.entry_id 1ONX _database_PDB_matrix.origx[1][1] 1.000000 _database_PDB_matrix.origx[1][2] 0.000000 _database_PDB_matrix.origx[1][3] 0.000000 _database_PDB_matrix.origx[2][1] 0.000000 _database_PDB_matrix.origx[2][2] 1.000000 _database_PDB_matrix.origx[2][3] 0.000000 _database_PDB_matrix.origx[3][1] 0.000000 _database_PDB_matrix.origx[3][2] 0.000000 _database_PDB_matrix.origx[3][3] 1.000000 _database_PDB_matrix.origx_vector[1] 0.00000 _database_PDB_matrix.origx_vector[2] 0.00000 _database_PDB_matrix.origx_vector[3] 0.00000 # _atom_sites.entry_id 1ONX _atom_sites.fract_transf_matrix[1][1] 0.008396 _atom_sites.fract_transf_matrix[1][2] 0.000000 _atom_sites.fract_transf_matrix[1][3] 0.000000 _atom_sites.fract_transf_matrix[2][1] 0.000000 _atom_sites.fract_transf_matrix[2][2] 0.008396 _atom_sites.fract_transf_matrix[2][3] 0.000000 _atom_sites.fract_transf_matrix[3][1] 0.000000 _atom_sites.fract_transf_matrix[3][2] 0.000000 _atom_sites.fract_transf_matrix[3][3] 0.007241 _atom_sites.fract_transf_vector[1] 0.00000 _atom_sites.fract_transf_vector[2] 0.00000 _atom_sites.fract_transf_vector[3] 0.00000 # loop_ _atom_type.symbol C N O S ZN # loop_ _atom_site.group_PDB _atom_site.id _atom_site.type_symbol _atom_site.label_atom_id _atom_site.label_alt_id _atom_site.label_comp_id _atom_site.label_asym_id _atom_site.label_entity_id _atom_site.label_seq_id _atom_site.pdbx_PDB_ins_code _atom_site.Cartn_x _atom_site.Cartn_y _atom_site.Cartn_z _atom_site.occupancy _atom_site.B_iso_or_equiv _atom_site.pdbx_formal_charge _atom_site.auth_seq_id _atom_site.auth_comp_id _atom_site.auth_asym_id _atom_site.auth_atom_id _atom_site.pdbx_PDB_model_num ATOM 1 N N . MET A 1 1 ? 4.089 34.519 51.812 1.00 64.17 ? 1 MET A N 1 ATOM 2 C CA . MET A 1 1 ? 5.001 34.512 50.682 1.00 77.02 ? 1 MET A CA 1 ATOM 3 C C . MET A 1 1 ? 5.772 33.197 50.603 1.00 78.54 ? 1 MET A C 1 ATOM 4 O O . MET A 1 1 ? 6.437 32.764 51.547 1.00 75.34 ? 1 MET A O 1 ATOM 5 C CB . MET A 1 1 ? 6.001 35.697 50.685 1.00 88.53 ? 1 MET A CB 1 ATOM 6 C CG . MET A 1 1 ? 5.546 36.948 49.931 1.00 100.00 ? 1 MET A CG 1 ATOM 7 S SD . MET A 1 1 ? 6.656 38.406 50.110 1.00 100.00 ? 1 MET A SD 1 ATOM 8 C CE . MET A 1 1 ? 5.669 39.771 49.440 1.00 100.00 ? 1 MET A CE 1 ATOM 9 N N . ILE A 1 2 ? 5.660 32.566 49.446 1.00 56.97 ? 2 ILE A N 1 ATOM 10 C CA . ILE A 1 2 ? 6.376 31.338 49.240 1.00 44.92 ? 2 ILE A CA 1 ATOM 11 C C . ILE A 1 2 ? 7.654 31.681 48.506 1.00 49.36 ? 2 ILE A C 1 ATOM 12 O O . ILE A 1 2 ? 7.649 32.479 47.562 1.00 50.51 ? 2 ILE A O 1 ATOM 13 C CB . ILE A 1 2 ? 5.550 30.296 48.503 1.00 42.22 ? 2 ILE A CB 1 ATOM 14 C CG1 . ILE A 1 2 ? 4.525 29.714 49.445 1.00 46.05 ? 2 ILE A CG1 1 ATOM 15 C CG2 . ILE A 1 2 ? 6.449 29.167 48.032 1.00 47.50 ? 2 ILE A CG2 1 ATOM 16 C CD1 . ILE A 1 2 ? 3.650 28.640 48.784 1.00 47.35 ? 2 ILE A CD1 1 ATOM 17 N N . ASP A 1 3 ? 8.762 31.117 48.970 1.00 40.09 ? 3 ASP A N 1 ATOM 18 C CA . ASP A 1 3 ? 10.032 31.373 48.321 1.00 37.60 ? 3 ASP A CA 1 ATOM 19 C C . ASP A 1 3 ? 10.238 30.392 47.163 1.00 40.81 ? 3 ASP A C 1 ATOM 20 O O . ASP A 1 3 ? 10.111 29.186 47.356 1.00 27.03 ? 3 ASP A O 1 ATOM 21 C CB . ASP A 1 3 ? 11.183 31.309 49.341 1.00 32.87 ? 3 ASP A CB 1 ATOM 22 C CG . ASP A 1 3 ? 12.502 31.548 48.681 1.00 65.30 ? 3 ASP A CG 1 ATOM 23 O OD1 . ASP A 1 3 ? 12.596 32.118 47.620 1.00 85.32 ? 3 ASP A OD1 1 ATOM 24 O OD2 . ASP A 1 3 ? 13.509 31.018 49.338 1.00 100.00 ? 3 ASP A OD2 1 ATOM 25 N N . TYR A 1 4 ? 10.526 30.891 45.955 1.00 30.46 ? 4 TYR A N 1 ATOM 26 C CA . TYR A 1 4 ? 10.750 30.005 44.829 1.00 27.05 ? 4 TYR A CA 1 ATOM 27 C C . TYR A 1 4 ? 12.082 30.353 44.213 1.00 29.93 ? 4 TYR A C 1 ATOM 28 O O . TYR A 1 4 ? 12.384 30.010 43.079 1.00 37.50 ? 4 TYR A O 1 ATOM 29 C CB . TYR A 1 4 ? 9.645 30.117 43.763 1.00 27.03 ? 4 TYR A CB 1 ATOM 30 C CG . TYR A 1 4 ? 8.229 29.831 44.236 1.00 39.85 ? 4 TYR A CG 1 ATOM 31 C CD1 . TYR A 1 4 ? 7.356 30.816 44.709 1.00 43.61 ? 4 TYR A CD1 1 ATOM 32 C CD2 . TYR A 1 4 ? 7.735 28.529 44.159 1.00 34.43 ? 4 TYR A CD2 1 ATOM 33 C CE1 . TYR A 1 4 ? 6.061 30.516 45.138 1.00 42.26 ? 4 TYR A CE1 1 ATOM 34 C CE2 . TYR A 1 4 ? 6.433 28.214 44.549 1.00 34.34 ? 4 TYR A CE2 1 ATOM 35 C CZ . TYR A 1 4 ? 5.590 29.207 45.051 1.00 57.60 ? 4 TYR A CZ 1 ATOM 36 O OH . TYR A 1 4 ? 4.316 28.894 45.459 1.00 42.54 ? 4 TYR A OH 1 ATOM 37 N N . THR A 1 5 ? 12.858 31.085 44.990 1.00 28.78 ? 5 THR A N 1 ATOM 38 C CA . THR A 1 5 ? 14.148 31.576 44.547 1.00 26.20 ? 5 THR A CA 1 ATOM 39 C C . THR A 1 5 ? 15.127 30.512 44.197 1.00 31.20 ? 5 THR A C 1 ATOM 40 O O . THR A 1 5 ? 15.997 30.725 43.357 1.00 29.54 ? 5 THR A O 1 ATOM 41 C CB . THR A 1 5 ? 14.794 32.607 45.485 1.00 45.97 ? 5 THR A CB 1 ATOM 42 O OG1 . THR A 1 5 ? 14.751 32.147 46.817 1.00 88.34 ? 5 THR A OG1 1 ATOM 43 C CG2 . THR A 1 5 ? 14.056 33.933 45.334 1.00 54.89 ? 5 THR A CG2 1 ATOM 44 N N . ALA A 1 6 ? 15.017 29.370 44.847 1.00 37.87 ? 6 ALA A N 1 ATOM 45 C CA . ALA A 1 6 ? 15.957 28.324 44.487 1.00 35.64 ? 6 ALA A CA 1 ATOM 46 C C . ALA A 1 6 ? 16.033 28.094 42.955 1.00 37.51 ? 6 ALA A C 1 ATOM 47 O O . ALA A 1 6 ? 17.098 27.817 42.397 1.00 32.61 ? 6 ALA A O 1 ATOM 48 C CB . ALA A 1 6 ? 15.561 27.044 45.193 1.00 35.34 ? 6 ALA A CB 1 ATOM 49 N N . ALA A 1 7 ? 14.884 28.194 42.269 1.00 25.94 ? 7 ALA A N 1 ATOM 50 C CA . ALA A 1 7 ? 14.782 27.955 40.841 1.00 11.86 ? 7 ALA A CA 1 ATOM 51 C C . ALA A 1 7 ? 15.655 28.845 39.973 1.00 21.29 ? 7 ALA A C 1 ATOM 52 O O . ALA A 1 7 ? 16.075 28.469 38.867 1.00 26.34 ? 7 ALA A O 1 ATOM 53 C CB . ALA A 1 7 ? 13.317 28.004 40.404 1.00 19.61 ? 7 ALA A CB 1 ATOM 54 N N . GLY A 1 8 ? 15.963 30.038 40.455 1.00 26.04 ? 8 GLY A N 1 ATOM 55 C CA . GLY A 1 8 ? 16.777 30.884 39.622 1.00 18.85 ? 8 GLY A CA 1 ATOM 56 C C . GLY A 1 8 ? 15.988 31.236 38.356 1.00 35.76 ? 8 GLY A C 1 ATOM 57 O O . GLY A 1 8 ? 16.496 31.213 37.238 1.00 35.75 ? 8 GLY A O 1 ATOM 58 N N . PHE A 1 9 ? 14.710 31.567 38.520 1.00 37.92 ? 9 PHE A N 1 ATOM 59 C CA . PHE A 1 9 ? 13.905 31.912 37.355 1.00 34.54 ? 9 PHE A CA 1 ATOM 60 C C . PHE A 1 9 ? 14.319 33.236 36.723 1.00 35.30 ? 9 PHE A C 1 ATOM 61 O O . PHE A 1 9 ? 14.276 34.307 37.337 1.00 31.90 ? 9 PHE A O 1 ATOM 62 C CB . PHE A 1 9 ? 12.403 31.966 37.674 1.00 30.08 ? 9 PHE A CB 1 ATOM 63 C CG . PHE A 1 9 ? 11.756 30.644 37.981 1.00 28.76 ? 9 PHE A CG 1 ATOM 64 C CD1 . PHE A 1 9 ? 11.009 30.489 39.154 1.00 29.23 ? 9 PHE A CD1 1 ATOM 65 C CD2 . PHE A 1 9 ? 11.854 29.567 37.097 1.00 19.91 ? 9 PHE A CD2 1 ATOM 66 C CE1 . PHE A 1 9 ? 10.397 29.274 39.474 1.00 33.59 ? 9 PHE A CE1 1 ATOM 67 C CE2 . PHE A 1 9 ? 11.241 28.346 37.403 1.00 31.97 ? 9 PHE A CE2 1 ATOM 68 C CZ . PHE A 1 9 ? 10.512 28.200 38.587 1.00 30.52 ? 9 PHE A CZ 1 ATOM 69 N N . THR A 1 10 ? 14.656 33.147 35.452 1.00 34.95 ? 10 THR A N 1 ATOM 70 C CA . THR A 1 10 ? 15.048 34.289 34.670 1.00 27.70 ? 10 THR A CA 1 ATOM 71 C C . THR A 1 10 ? 14.443 34.210 33.288 1.00 29.98 ? 10 THR A C 1 ATOM 72 O O . THR A 1 10 ? 14.501 33.202 32.590 1.00 27.79 ? 10 THR A O 1 ATOM 73 C CB . THR A 1 10 ? 16.593 34.427 34.526 1.00 27.15 ? 10 THR A CB 1 ATOM 74 O OG1 . THR A 1 10 ? 17.244 34.255 35.756 1.00 23.02 ? 10 THR A OG1 1 ATOM 75 C CG2 . THR A 1 10 ? 16.968 35.799 34.003 1.00 33.47 ? 10 THR A CG2 1 ATOM 76 N N . LEU A 1 11 ? 13.880 35.329 32.899 1.00 36.26 ? 11 LEU A N 1 ATOM 77 C CA . LEU A 1 11 ? 13.280 35.433 31.604 1.00 31.81 ? 11 LEU A CA 1 ATOM 78 C C . LEU A 1 11 ? 13.869 36.581 30.806 1.00 27.95 ? 11 LEU A C 1 ATOM 79 O O . LEU A 1 11 ? 13.813 37.756 31.170 1.00 46.18 ? 11 LEU A O 1 ATOM 80 C CB . LEU A 1 11 ? 11.758 35.502 31.646 1.00 36.20 ? 11 LEU A CB 1 ATOM 81 C CG . LEU A 1 11 ? 11.255 36.077 30.332 1.00 41.68 ? 11 LEU A CG 1 ATOM 82 C CD1 . LEU A 1 11 ? 11.146 34.979 29.274 1.00 44.12 ? 11 LEU A CD1 1 ATOM 83 C CD2 . LEU A 1 11 ? 9.922 36.746 30.575 1.00 49.85 ? 11 LEU A CD2 1 ATOM 84 N N . LEU A 1 12 ? 14.444 36.178 29.707 1.00 25.39 ? 12 LEU A N 1 ATOM 85 C CA . LEU A 1 12 ? 15.091 37.051 28.796 1.00 39.06 ? 12 LEU A CA 1 ATOM 86 C C . LEU A 1 12 ? 14.074 37.409 27.748 1.00 39.32 ? 12 LEU A C 1 ATOM 87 O O . LEU A 1 12 ? 13.671 36.568 26.945 1.00 32.88 ? 12 LEU A O 1 ATOM 88 C CB . LEU A 1 12 ? 16.324 36.323 28.213 1.00 46.65 ? 12 LEU A CB 1 ATOM 89 C CG . LEU A 1 12 ? 17.314 35.979 29.320 1.00 41.27 ? 12 LEU A CG 1 ATOM 90 C CD1 . LEU A 1 12 ? 18.407 35.060 28.814 1.00 34.62 ? 12 LEU A CD1 1 ATOM 91 C CD2 . LEU A 1 12 ? 17.900 37.243 29.916 1.00 35.64 ? 12 LEU A CD2 1 ATOM 92 N N . GLN A 1 13 ? 13.694 38.687 27.803 1.00 40.28 ? 13 GLN A N 1 ATOM 93 C CA . GLN A 1 13 ? 12.678 39.258 26.971 1.00 33.01 ? 13 GLN A CA 1 ATOM 94 C C . GLN A 1 13 ? 13.070 40.163 25.821 1.00 34.69 ? 13 GLN A C 1 ATOM 95 O O . GLN A 1 13 ? 13.857 41.108 25.926 1.00 35.93 ? 13 GLN A O 1 ATOM 96 C CB . GLN A 1 13 ? 11.728 40.002 27.885 1.00 38.42 ? 13 GLN A CB 1 ATOM 97 C CG . GLN A 1 13 ? 10.297 39.916 27.364 1.00 96.72 ? 13 GLN A CG 1 ATOM 98 C CD . GLN A 1 13 ? 9.262 40.321 28.390 1.00 87.48 ? 13 GLN A CD 1 ATOM 99 O OE1 . GLN A 1 13 ? 9.182 41.490 28.806 1.00 94.70 ? 13 GLN A OE1 1 ATOM 100 N NE2 . GLN A 1 13 ? 8.439 39.366 28.786 1.00 69.31 ? 13 GLN A NE2 1 ATOM 101 N N . GLY A 1 14 ? 12.445 39.790 24.721 1.00 31.47 ? 14 GLY A N 1 ATOM 102 C CA . GLY A 1 14 ? 12.396 40.400 23.409 1.00 35.44 ? 14 GLY A CA 1 ATOM 103 C C . GLY A 1 14 ? 13.636 40.724 22.641 1.00 45.40 ? 14 GLY A C 1 ATOM 104 O O . GLY A 1 14 ? 13.731 41.790 22.049 1.00 53.00 ? 14 GLY A O 1 ATOM 105 N N . ALA A 1 15 ? 14.576 39.819 22.595 1.00 42.22 ? 15 ALA A N 1 ATOM 106 C CA . ALA A 1 15 ? 15.750 40.128 21.829 1.00 29.28 ? 15 ALA A CA 1 ATOM 107 C C . ALA A 1 15 ? 15.669 39.414 20.485 1.00 22.93 ? 15 ALA A C 1 ATOM 108 O O . ALA A 1 15 ? 14.840 38.542 20.270 1.00 30.58 ? 15 ALA A O 1 ATOM 109 C CB . ALA A 1 15 ? 16.976 39.703 22.614 1.00 27.88 ? 15 ALA A CB 1 ATOM 110 N N . HIS A 1 16 ? 16.520 39.793 19.553 1.00 23.85 ? 16 HIS A N 1 ATOM 111 C CA . HIS A 1 16 ? 16.517 39.092 18.307 1.00 17.67 ? 16 HIS A CA 1 ATOM 112 C C . HIS A 1 16 ? 17.486 37.946 18.563 1.00 35.76 ? 16 HIS A C 1 ATOM 113 O O . HIS A 1 16 ? 18.664 38.127 18.893 1.00 40.80 ? 16 HIS A O 1 ATOM 114 C CB . HIS A 1 16 ? 16.946 40.011 17.171 1.00 20.43 ? 16 HIS A CB 1 ATOM 115 C CG . HIS A 1 16 ? 16.753 39.378 15.837 1.00 30.61 ? 16 HIS A CG 1 ATOM 116 N ND1 . HIS A 1 16 ? 16.560 40.178 14.749 1.00 43.73 ? 16 HIS A ND1 1 ATOM 117 C CD2 . HIS A 1 16 ? 16.776 38.080 15.447 1.00 45.14 ? 16 HIS A CD2 1 ATOM 118 C CE1 . HIS A 1 16 ? 16.515 39.367 13.706 1.00 49.05 ? 16 HIS A CE1 1 ATOM 119 N NE2 . HIS A 1 16 ? 16.581 38.101 14.083 1.00 50.38 ? 16 HIS A NE2 1 ATOM 120 N N . LEU A 1 17 ? 16.915 36.770 18.503 1.00 32.19 ? 17 LEU A N 1 ATOM 121 C CA . LEU A 1 17 ? 17.598 35.534 18.812 1.00 36.30 ? 17 LEU A CA 1 ATOM 122 C C . LEU A 1 17 ? 18.146 34.798 17.629 1.00 26.17 ? 17 LEU A C 1 ATOM 123 O O . LEU A 1 17 ? 17.454 34.621 16.628 1.00 37.26 ? 17 LEU A O 1 ATOM 124 C CB . LEU A 1 17 ? 16.640 34.624 19.600 1.00 34.57 ? 17 LEU A CB 1 ATOM 125 C CG . LEU A 1 17 ? 17.150 33.215 19.855 1.00 28.89 ? 17 LEU A CG 1 ATOM 126 C CD1 . LEU A 1 17 ? 18.404 33.320 20.702 1.00 30.94 ? 17 LEU A CD1 1 ATOM 127 C CD2 . LEU A 1 17 ? 16.097 32.424 20.609 1.00 37.66 ? 17 LEU A CD2 1 ATOM 128 N N . TYR A 1 18 ? 19.393 34.372 17.783 1.00 30.06 ? 18 TYR A N 1 ATOM 129 C CA . TYR A 1 18 ? 20.154 33.567 16.837 1.00 24.54 ? 18 TYR A CA 1 ATOM 130 C C . TYR A 1 18 ? 20.572 32.338 17.627 1.00 40.65 ? 18 TYR A C 1 ATOM 131 O O . TYR A 1 18 ? 21.500 32.408 18.415 1.00 47.40 ? 18 TYR A O 1 ATOM 132 C CB . TYR A 1 18 ? 21.374 34.318 16.311 1.00 29.84 ? 18 TYR A CB 1 ATOM 133 C CG . TYR A 1 18 ? 20.996 35.555 15.531 1.00 33.43 ? 18 TYR A CG 1 ATOM 134 C CD1 . TYR A 1 18 ? 20.865 36.790 16.171 1.00 35.50 ? 18 TYR A CD1 1 ATOM 135 C CD2 . TYR A 1 18 ? 20.757 35.504 14.153 1.00 34.28 ? 18 TYR A CD2 1 ATOM 136 C CE1 . TYR A 1 18 ? 20.537 37.945 15.465 1.00 33.02 ? 18 TYR A CE1 1 ATOM 137 C CE2 . TYR A 1 18 ? 20.380 36.640 13.436 1.00 31.79 ? 18 TYR A CE2 1 ATOM 138 C CZ . TYR A 1 18 ? 20.273 37.868 14.097 1.00 26.88 ? 18 TYR A CZ 1 ATOM 139 O OH . TYR A 1 18 ? 19.918 39.019 13.432 1.00 35.65 ? 18 TYR A OH 1 ATOM 140 N N . ALA A 1 19 ? 19.830 31.250 17.468 1.00 43.92 ? 19 ALA A N 1 ATOM 141 C CA . ALA A 1 19 ? 20.031 30.033 18.209 1.00 29.64 ? 19 ALA A CA 1 ATOM 142 C C . ALA A 1 19 ? 21.207 29.069 18.017 1.00 23.19 ? 19 ALA A C 1 ATOM 143 O O . ALA A 1 19 ? 21.218 28.050 18.699 1.00 33.17 ? 19 ALA A O 1 ATOM 144 C CB . ALA A 1 19 ? 18.728 29.311 18.409 1.00 26.70 ? 19 ALA A CB 1 ATOM 145 N N . PRO A 1 20 ? 22.203 29.262 17.153 1.00 25.60 ? 20 PRO A N 1 ATOM 146 C CA . PRO A 1 20 ? 22.448 30.355 16.254 1.00 32.65 ? 20 PRO A CA 1 ATOM 147 C C . PRO A 1 20 ? 21.324 30.629 15.223 1.00 49.22 ? 20 PRO A C 1 ATOM 148 O O . PRO A 1 20 ? 21.103 31.783 14.910 1.00 56.09 ? 20 PRO A O 1 ATOM 149 C CB . PRO A 1 20 ? 23.774 29.970 15.551 1.00 33.05 ? 20 PRO A CB 1 ATOM 150 C CG . PRO A 1 20 ? 24.059 28.482 15.812 1.00 22.65 ? 20 PRO A CG 1 ATOM 151 C CD . PRO A 1 20 ? 22.997 28.032 16.801 1.00 20.39 ? 20 PRO A CD 1 ATOM 152 N N . GLU A 1 21 ? 20.593 29.611 14.728 1.00 38.91 ? 21 GLU A N 1 ATOM 153 C CA . GLU A 1 21 ? 19.501 29.811 13.768 1.00 33.38 ? 21 GLU A CA 1 ATOM 154 C C . GLU A 1 21 ? 18.669 31.053 14.088 1.00 41.95 ? 21 GLU A C 1 ATOM 155 O O . GLU A 1 21 ? 18.295 31.283 15.242 1.00 30.70 ? 21 GLU A O 1 ATOM 156 C CB . GLU A 1 21 ? 18.569 28.595 13.706 1.00 33.78 ? 21 GLU A CB 1 ATOM 157 C CG . GLU A 1 21 ? 19.311 27.269 13.564 1.00 42.37 ? 21 GLU A CG 1 ATOM 158 C CD . GLU A 1 21 ? 20.035 26.873 14.820 1.00 100.00 ? 21 GLU A CD 1 ATOM 159 O OE1 . GLU A 1 21 ? 19.734 27.305 15.936 1.00 53.01 ? 21 GLU A OE1 1 ATOM 160 O OE2 . GLU A 1 21 ? 21.041 26.048 14.583 1.00 100.00 ? 21 GLU A OE2 1 ATOM 161 N N . ASP A 1 22 ? 18.410 31.890 13.059 1.00 36.44 ? 22 ASP A N 1 ATOM 162 C CA . ASP A 1 22 ? 17.606 33.086 13.307 1.00 38.80 ? 22 ASP A CA 1 ATOM 163 C C . ASP A 1 22 ? 16.203 32.726 13.762 1.00 41.12 ? 22 ASP A C 1 ATOM 164 O O . ASP A 1 22 ? 15.428 32.063 13.036 1.00 46.75 ? 22 ASP A O 1 ATOM 165 C CB . ASP A 1 22 ? 17.546 34.053 12.090 1.00 41.79 ? 22 ASP A CB 1 ATOM 166 C CG . ASP A 1 22 ? 16.889 35.387 12.362 1.00 32.21 ? 22 ASP A CG 1 ATOM 167 O OD1 . ASP A 1 22 ? 16.061 35.590 13.234 1.00 48.21 ? 22 ASP A OD1 1 ATOM 168 O OD2 . ASP A 1 22 ? 17.314 36.327 11.583 1.00 64.17 ? 22 ASP A OD2 1 ATOM 169 N N . ARG A 1 23 ? 15.861 33.101 14.964 1.00 35.01 ? 23 ARG A N 1 ATOM 170 C CA . ARG A 1 23 ? 14.547 32.828 15.480 1.00 43.67 ? 23 ARG A CA 1 ATOM 171 C C . ARG A 1 23 ? 13.708 34.098 15.639 1.00 45.12 ? 23 ARG A C 1 ATOM 172 O O . ARG A 1 23 ? 12.625 34.137 16.268 1.00 35.55 ? 23 ARG A O 1 ATOM 173 C CB . ARG A 1 23 ? 14.624 32.026 16.774 1.00 48.43 ? 23 ARG A CB 1 ATOM 174 C CG . ARG A 1 23 ? 15.323 30.690 16.584 1.00 39.41 ? 23 ARG A CG 1 ATOM 175 C CD . ARG A 1 23 ? 14.387 29.491 16.527 1.00 55.46 ? 23 ARG A CD 1 ATOM 176 N NE . ARG A 1 23 ? 14.976 28.361 15.795 1.00 100.00 ? 23 ARG A NE 1 ATOM 177 C CZ . ARG A 1 23 ? 15.885 27.494 16.270 1.00 100.00 ? 23 ARG A CZ 1 ATOM 178 N NH1 . ARG A 1 23 ? 16.380 27.567 17.508 1.00 100.00 ? 23 ARG A NH1 1 ATOM 179 N NH2 . ARG A 1 23 ? 16.318 26.522 15.460 1.00 82.69 ? 23 ARG A NH2 1 ATOM 180 N N . GLY A 1 24 ? 14.260 35.152 15.052 1.00 40.45 ? 24 GLY A N 1 ATOM 181 C CA . GLY A 1 24 ? 13.666 36.464 15.093 1.00 37.69 ? 24 GLY A CA 1 ATOM 182 C C . GLY A 1 24 ? 13.579 36.914 16.536 1.00 45.16 ? 24 GLY A C 1 ATOM 183 O O . GLY A 1 24 ? 14.383 36.555 17.388 1.00 40.00 ? 24 GLY A O 1 ATOM 184 N N . ILE A 1 25 ? 12.587 37.723 16.817 1.00 51.14 ? 25 ILE A N 1 ATOM 185 C CA . ILE A 1 25 ? 12.422 38.173 18.176 1.00 47.73 ? 25 ILE A CA 1 ATOM 186 C C . ILE A 1 25 ? 11.730 37.097 18.961 1.00 48.16 ? 25 ILE A C 1 ATOM 187 O O . ILE A 1 25 ? 10.576 36.779 18.722 1.00 60.17 ? 25 ILE A O 1 ATOM 188 C CB . ILE A 1 25 ? 11.675 39.478 18.263 1.00 46.69 ? 25 ILE A CB 1 ATOM 189 C CG1 . ILE A 1 25 ? 12.617 40.588 17.864 1.00 26.08 ? 25 ILE A CG1 1 ATOM 190 C CG2 . ILE A 1 25 ? 11.162 39.694 19.678 1.00 49.23 ? 25 ILE A CG2 1 ATOM 191 C CD1 . ILE A 1 25 ? 12.423 40.920 16.396 1.00 55.81 ? 25 ILE A CD1 1 ATOM 192 N N . CYS A 1 26 ? 12.485 36.551 19.895 1.00 45.84 ? 26 CYS A N 1 ATOM 193 C CA . CYS A 1 26 ? 12.008 35.463 20.687 1.00 32.13 ? 26 CYS A CA 1 ATOM 194 C C . CYS A 1 26 ? 12.434 35.585 22.123 1.00 34.90 ? 26 CYS A C 1 ATOM 195 O O . CYS A 1 26 ? 13.492 36.148 22.424 1.00 35.85 ? 26 CYS A O 1 ATOM 196 C CB . CYS A 1 26 ? 12.640 34.217 20.063 1.00 38.41 ? 26 CYS A CB 1 ATOM 197 S SG . CYS A 1 26 ? 11.660 32.780 20.417 1.00 52.54 ? 26 CYS A SG 1 ATOM 198 N N . ASP A 1 27 ? 11.622 34.996 22.993 1.00 34.60 ? 27 ASP A N 1 ATOM 199 C CA . ASP A 1 27 ? 11.893 34.988 24.412 1.00 37.87 ? 27 ASP A CA 1 ATOM 200 C C . ASP A 1 27 ? 12.670 33.724 24.840 1.00 36.26 ? 27 ASP A C 1 ATOM 201 O O . ASP A 1 27 ? 12.701 32.714 24.138 1.00 38.61 ? 27 ASP A O 1 ATOM 202 C CB . ASP A 1 27 ? 10.554 35.155 25.165 1.00 39.23 ? 27 ASP A CB 1 ATOM 203 C CG . ASP A 1 27 ? 10.150 36.594 25.323 1.00 55.64 ? 27 ASP A CG 1 ATOM 204 O OD1 . ASP A 1 27 ? 10.963 37.483 25.149 1.00 53.71 ? 27 ASP A OD1 1 ATOM 205 O OD2 . ASP A 1 27 ? 8.882 36.785 25.672 1.00 36.72 ? 27 ASP A OD2 1 ATOM 206 N N . VAL A 1 28 ? 13.310 33.796 26.007 1.00 29.12 ? 28 VAL A N 1 ATOM 207 C CA . VAL A 1 28 ? 14.040 32.681 26.591 1.00 26.72 ? 28 VAL A CA 1 ATOM 208 C C . VAL A 1 28 ? 13.779 32.633 28.085 1.00 30.23 ? 28 VAL A C 1 ATOM 209 O O . VAL A 1 28 ? 13.947 33.617 28.792 1.00 39.51 ? 28 VAL A O 1 ATOM 210 C CB . VAL A 1 28 ? 15.529 32.625 26.266 1.00 27.96 ? 28 VAL A CB 1 ATOM 211 C CG1 . VAL A 1 28 ? 16.131 31.365 26.879 1.00 32.51 ? 28 VAL A CG1 1 ATOM 212 C CG2 . VAL A 1 28 ? 15.763 32.599 24.751 1.00 21.83 ? 28 VAL A CG2 1 ATOM 213 N N . LEU A 1 29 ? 13.302 31.485 28.530 1.00 18.74 ? 29 LEU A N 1 ATOM 214 C CA . LEU A 1 29 ? 13.016 31.227 29.930 1.00 16.88 ? 29 LEU A CA 1 ATOM 215 C C . LEU A 1 29 ? 14.033 30.200 30.474 1.00 29.96 ? 29 LEU A C 1 ATOM 216 O O . LEU A 1 29 ? 14.221 29.091 29.937 1.00 24.85 ? 29 LEU A O 1 ATOM 217 C CB . LEU A 1 29 ? 11.613 30.690 30.164 1.00 10.39 ? 29 LEU A CB 1 ATOM 218 C CG . LEU A 1 29 ? 11.289 30.581 31.621 1.00 21.08 ? 29 LEU A CG 1 ATOM 219 C CD1 . LEU A 1 29 ? 11.494 31.935 32.286 1.00 27.77 ? 29 LEU A CD1 1 ATOM 220 C CD2 . LEU A 1 29 ? 9.866 30.095 31.835 1.00 21.91 ? 29 LEU A CD2 1 ATOM 221 N N . VAL A 1 30 ? 14.684 30.607 31.556 1.00 35.17 ? 30 VAL A N 1 ATOM 222 C CA . VAL A 1 30 ? 15.700 29.813 32.212 1.00 31.10 ? 30 VAL A CA 1 ATOM 223 C C . VAL A 1 30 ? 15.359 29.457 33.646 1.00 30.17 ? 30 VAL A C 1 ATOM 224 O O . VAL A 1 30 ? 14.707 30.197 34.404 1.00 38.29 ? 30 VAL A O 1 ATOM 225 C CB . VAL A 1 30 ? 17.046 30.528 32.209 1.00 32.39 ? 30 VAL A CB 1 ATOM 226 C CG1 . VAL A 1 30 ? 18.074 29.673 32.935 1.00 40.38 ? 30 VAL A CG1 1 ATOM 227 C CG2 . VAL A 1 30 ? 17.510 30.771 30.776 1.00 32.06 ? 30 VAL A CG2 1 ATOM 228 N N . ALA A 1 31 ? 15.876 28.297 34.015 1.00 14.34 ? 31 ALA A N 1 ATOM 229 C CA . ALA A 1 31 ? 15.693 27.750 35.347 1.00 18.78 ? 31 ALA A CA 1 ATOM 230 C C . ALA A 1 31 ? 16.772 26.738 35.627 1.00 22.66 ? 31 ALA A C 1 ATOM 231 O O . ALA A 1 31 ? 17.130 25.930 34.752 1.00 20.90 ? 31 ALA A O 1 ATOM 232 C CB . ALA A 1 31 ? 14.328 27.165 35.542 1.00 16.96 ? 31 ALA A CB 1 ATOM 233 N N . ASN A 1 32 ? 17.282 26.835 36.856 1.00 19.36 ? 32 ASN A N 1 ATOM 234 C CA . ASN A 1 32 ? 18.330 25.944 37.301 1.00 23.00 ? 32 ASN A CA 1 ATOM 235 C C . ASN A 1 32 ? 19.434 25.909 36.295 1.00 28.17 ? 32 ASN A C 1 ATOM 236 O O . ASN A 1 32 ? 20.066 24.884 36.081 1.00 37.64 ? 32 ASN A O 1 ATOM 237 C CB . ASN A 1 32 ? 17.846 24.521 37.685 1.00 20.32 ? 32 ASN A CB 1 ATOM 238 C CG . ASN A 1 32 ? 16.655 24.529 38.619 1.00 27.82 ? 32 ASN A CG 1 ATOM 239 O OD1 . ASN A 1 32 ? 16.725 25.137 39.699 1.00 32.00 ? 32 ASN A OD1 1 ATOM 240 N ND2 . ASN A 1 32 ? 15.560 23.899 38.181 1.00 30.04 ? 32 ASN A ND2 1 ATOM 241 N N . GLY A 1 33 ? 19.681 27.034 35.658 1.00 17.96 ? 33 GLY A N 1 ATOM 242 C CA . GLY A 1 33 ? 20.791 27.001 34.748 1.00 16.63 ? 33 GLY A CA 1 ATOM 243 C C . GLY A 1 33 ? 20.460 26.320 33.468 1.00 24.25 ? 33 GLY A C 1 ATOM 244 O O . GLY A 1 33 ? 21.311 26.166 32.602 1.00 33.94 ? 33 GLY A O 1 ATOM 245 N N . LYS A 1 34 ? 19.195 25.953 33.313 1.00 31.50 ? 34 LYS A N 1 ATOM 246 C CA . LYS A 1 34 ? 18.769 25.327 32.074 1.00 24.71 ? 34 LYS A CA 1 ATOM 247 C C . LYS A 1 34 ? 17.804 26.218 31.307 1.00 26.33 ? 34 LYS A C 1 ATOM 248 O O . LYS A 1 34 ? 17.075 27.044 31.876 1.00 22.94 ? 34 LYS A O 1 ATOM 249 C CB . LYS A 1 34 ? 18.106 23.976 32.308 1.00 18.07 ? 34 LYS A CB 1 ATOM 250 C CG . LYS A 1 34 ? 19.018 23.073 33.105 1.00 35.36 ? 34 LYS A CG 1 ATOM 251 C CD . LYS A 1 34 ? 19.892 22.208 32.220 1.00 47.14 ? 34 LYS A CD 1 ATOM 252 C CE . LYS A 1 34 ? 20.782 21.249 32.980 1.00 100.00 ? 34 LYS A CE 1 ATOM 253 N NZ . LYS A 1 34 ? 20.326 19.850 32.936 1.00 100.00 ? 34 LYS A NZ 1 ATOM 254 N N . ILE A 1 35 ? 17.793 26.004 30.002 1.00 19.35 ? 35 ILE A N 1 ATOM 255 C CA . ILE A 1 35 ? 16.870 26.725 29.149 1.00 25.47 ? 35 ILE A CA 1 ATOM 256 C C . ILE A 1 35 ? 15.595 25.943 29.189 1.00 32.69 ? 35 ILE A C 1 ATOM 257 O O . ILE A 1 35 ? 15.525 24.816 28.693 1.00 22.21 ? 35 ILE A O 1 ATOM 258 C CB . ILE A 1 35 ? 17.322 26.802 27.714 1.00 27.72 ? 35 ILE A CB 1 ATOM 259 C CG1 . ILE A 1 35 ? 18.619 27.574 27.675 1.00 23.91 ? 35 ILE A CG1 1 ATOM 260 C CG2 . ILE A 1 35 ? 16.211 27.504 26.921 1.00 28.36 ? 35 ILE A CG2 1 ATOM 261 C CD1 . ILE A 1 35 ? 18.988 28.142 26.317 1.00 18.81 ? 35 ILE A CD1 1 ATOM 262 N N . ILE A 1 36 ? 14.575 26.486 29.813 1.00 26.11 ? 36 ILE A N 1 ATOM 263 C CA . ILE A 1 36 ? 13.421 25.637 29.856 1.00 26.55 ? 36 ILE A CA 1 ATOM 264 C C . ILE A 1 36 ? 12.363 25.880 28.790 1.00 42.73 ? 36 ILE A C 1 ATOM 265 O O . ILE A 1 36 ? 11.488 25.026 28.547 1.00 38.66 ? 36 ILE A O 1 ATOM 266 C CB . ILE A 1 36 ? 12.846 25.483 31.241 1.00 23.51 ? 36 ILE A CB 1 ATOM 267 C CG1 . ILE A 1 36 ? 12.636 26.887 31.790 1.00 22.94 ? 36 ILE A CG1 1 ATOM 268 C CG2 . ILE A 1 36 ? 13.826 24.692 32.120 1.00 19.21 ? 36 ILE A CG2 1 ATOM 269 C CD1 . ILE A 1 36 ? 11.481 26.996 32.783 1.00 33.95 ? 36 ILE A CD1 1 ATOM 270 N N . ALA A 1 37 ? 12.457 27.027 28.145 1.00 38.86 ? 37 ALA A N 1 ATOM 271 C CA . ALA A 1 37 ? 11.505 27.373 27.113 1.00 33.53 ? 37 ALA A CA 1 ATOM 272 C C . ALA A 1 37 ? 11.950 28.509 26.241 1.00 13.37 ? 37 ALA A C 1 ATOM 273 O O . ALA A 1 37 ? 12.452 29.547 26.673 1.00 36.76 ? 37 ALA A O 1 ATOM 274 C CB . ALA A 1 37 ? 10.154 27.746 27.704 1.00 38.37 ? 37 ALA A CB 1 ATOM 275 N N . VAL A 1 38 ? 11.677 28.331 24.972 1.00 34.10 ? 38 VAL A N 1 ATOM 276 C CA . VAL A 1 38 ? 12.022 29.367 24.005 1.00 34.01 ? 38 VAL A CA 1 ATOM 277 C C . VAL A 1 38 ? 10.793 29.605 23.154 1.00 51.29 ? 38 VAL A C 1 ATOM 278 O O . VAL A 1 38 ? 10.298 28.684 22.486 1.00 46.79 ? 38 VAL A O 1 ATOM 279 C CB . VAL A 1 38 ? 13.200 28.906 23.143 1.00 34.79 ? 38 VAL A CB 1 ATOM 280 C CG1 . VAL A 1 38 ? 13.672 30.001 22.197 1.00 33.68 ? 38 VAL A CG1 1 ATOM 281 C CG2 . VAL A 1 38 ? 14.352 28.336 23.983 1.00 31.82 ? 38 VAL A CG2 1 ATOM 282 N N . ALA A 1 39 ? 10.282 30.827 23.203 1.00 41.75 ? 39 ALA A N 1 ATOM 283 C CA . ALA A 1 39 ? 9.107 31.130 22.409 1.00 45.43 ? 39 ALA A CA 1 ATOM 284 C C . ALA A 1 39 ? 8.820 32.599 22.400 1.00 53.81 ? 39 ALA A C 1 ATOM 285 O O . ALA A 1 39 ? 9.301 33.354 23.249 1.00 51.92 ? 39 ALA A O 1 ATOM 286 C CB . ALA A 1 39 ? 7.884 30.389 22.931 1.00 43.37 ? 39 ALA A CB 1 ATOM 287 N N . SER A 1 40 ? 8.020 32.984 21.431 1.00 48.90 ? 40 SER A N 1 ATOM 288 C CA . SER A 1 40 ? 7.648 34.377 21.352 1.00 52.01 ? 40 SER A CA 1 ATOM 289 C C . SER A 1 40 ? 6.642 34.690 22.451 1.00 43.56 ? 40 SER A C 1 ATOM 290 O O . SER A 1 40 ? 5.727 33.919 22.749 1.00 48.15 ? 40 SER A O 1 ATOM 291 C CB . SER A 1 40 ? 7.047 34.714 19.994 1.00 53.63 ? 40 SER A CB 1 ATOM 292 O OG . SER A 1 40 ? 7.864 35.645 19.314 1.00 65.13 ? 40 SER A OG 1 ATOM 293 N N . ASN A 1 41 ? 6.812 35.821 23.084 1.00 34.85 ? 41 ASN A N 1 ATOM 294 C CA . ASN A 1 41 ? 5.848 36.208 24.103 1.00 39.35 ? 41 ASN A CA 1 ATOM 295 C C . ASN A 1 41 ? 5.515 35.240 25.232 1.00 59.75 ? 41 ASN A C 1 ATOM 296 O O . ASN A 1 41 ? 4.476 34.578 25.253 1.00 63.46 ? 41 ASN A O 1 ATOM 297 C CB . ASN A 1 41 ? 4.575 36.826 23.489 1.00 39.57 ? 41 ASN A CB 1 ATOM 298 C CG . ASN A 1 41 ? 4.939 37.834 22.423 1.00 55.39 ? 41 ASN A CG 1 ATOM 299 O OD1 . ASN A 1 41 ? 5.414 38.947 22.716 1.00 50.59 ? 41 ASN A OD1 1 ATOM 300 N ND2 . ASN A 1 41 ? 4.734 37.430 21.170 1.00 93.59 ? 41 ASN A ND2 1 ATOM 301 N N . ILE A 1 42 ? 6.409 35.231 26.213 1.00 51.82 ? 42 ILE A N 1 ATOM 302 C CA . ILE A 1 42 ? 6.238 34.434 27.398 1.00 42.23 ? 42 ILE A CA 1 ATOM 303 C C . ILE A 1 42 ? 5.771 35.365 28.492 1.00 35.38 ? 42 ILE A C 1 ATOM 304 O O . ILE A 1 42 ? 6.268 36.479 28.678 1.00 49.68 ? 42 ILE A O 1 ATOM 305 C CB . ILE A 1 42 ? 7.513 33.653 27.761 1.00 41.71 ? 42 ILE A CB 1 ATOM 306 C CG1 . ILE A 1 42 ? 7.855 32.738 26.595 1.00 36.68 ? 42 ILE A CG1 1 ATOM 307 C CG2 . ILE A 1 42 ? 7.292 32.830 29.027 1.00 38.51 ? 42 ILE A CG2 1 ATOM 308 C CD1 . ILE A 1 42 ? 9.029 31.788 26.837 1.00 38.27 ? 42 ILE A CD1 1 ATOM 309 N N . PRO A 1 43 ? 4.770 34.901 29.177 1.00 39.57 ? 43 PRO A N 1 ATOM 310 C CA . PRO A 1 43 ? 4.169 35.625 30.265 1.00 38.65 ? 43 PRO A CA 1 ATOM 311 C C . PRO A 1 43 ? 5.128 35.895 31.395 1.00 44.82 ? 43 PRO A C 1 ATOM 312 O O . PRO A 1 43 ? 5.523 34.965 32.110 1.00 53.41 ? 43 PRO A O 1 ATOM 313 C CB . PRO A 1 43 ? 3.055 34.722 30.797 1.00 34.69 ? 43 PRO A CB 1 ATOM 314 C CG . PRO A 1 43 ? 2.997 33.499 29.882 1.00 56.00 ? 43 PRO A CG 1 ATOM 315 C CD . PRO A 1 43 ? 3.966 33.737 28.733 1.00 42.87 ? 43 PRO A CD 1 ATOM 316 N N . SER A 1 44 ? 5.475 37.159 31.577 1.00 32.84 ? 44 SER A N 1 ATOM 317 C CA . SER A 1 44 ? 6.377 37.493 32.673 1.00 44.90 ? 44 SER A CA 1 ATOM 318 C C . SER A 1 44 ? 5.936 36.912 34.025 1.00 56.73 ? 44 SER A C 1 ATOM 319 O O . SER A 1 44 ? 6.686 36.916 34.994 1.00 64.92 ? 44 SER A O 1 ATOM 320 C CB . SER A 1 44 ? 6.403 38.994 32.801 1.00 46.57 ? 44 SER A CB 1 ATOM 321 O OG . SER A 1 44 ? 5.119 39.453 32.396 1.00 100.00 ? 44 SER A OG 1 ATOM 322 N N . ASP A 1 45 ? 4.693 36.453 34.103 1.00 45.92 ? 45 ASP A N 1 ATOM 323 C CA . ASP A 1 45 ? 4.171 35.948 35.342 1.00 42.77 ? 45 ASP A CA 1 ATOM 324 C C . ASP A 1 45 ? 3.994 34.446 35.328 1.00 44.04 ? 45 ASP A C 1 ATOM 325 O O . ASP A 1 45 ? 3.521 33.869 36.301 1.00 56.81 ? 45 ASP A O 1 ATOM 326 C CB . ASP A 1 45 ? 2.876 36.698 35.713 1.00 56.00 ? 45 ASP A CB 1 ATOM 327 C CG . ASP A 1 45 ? 1.788 36.472 34.701 1.00 100.00 ? 45 ASP A CG 1 ATOM 328 O OD1 . ASP A 1 45 ? 1.884 35.592 33.826 1.00 100.00 ? 45 ASP A OD1 1 ATOM 329 O OD2 . ASP A 1 45 ? 0.763 37.290 34.848 1.00 100.00 ? 45 ASP A OD2 1 ATOM 330 N N . ILE A 1 46 ? 4.364 33.820 34.218 1.00 40.23 ? 46 ILE A N 1 ATOM 331 C CA . ILE A 1 46 ? 4.279 32.381 34.029 1.00 33.81 ? 46 ILE A CA 1 ATOM 332 C C . ILE A 1 46 ? 4.917 31.575 35.197 1.00 46.38 ? 46 ILE A C 1 ATOM 333 O O . ILE A 1 46 ? 4.498 30.463 35.563 1.00 41.41 ? 46 ILE A O 1 ATOM 334 C CB . ILE A 1 46 ? 4.866 32.069 32.650 1.00 34.95 ? 46 ILE A CB 1 ATOM 335 C CG1 . ILE A 1 46 ? 4.518 30.675 32.178 1.00 25.01 ? 46 ILE A CG1 1 ATOM 336 C CG2 . ILE A 1 46 ? 6.352 32.311 32.640 1.00 39.78 ? 46 ILE A CG2 1 ATOM 337 C CD1 . ILE A 1 46 ? 3.046 30.605 31.778 1.00 36.10 ? 46 ILE A CD1 1 ATOM 338 N N . VAL A 1 47 ? 5.956 32.153 35.810 1.00 44.31 ? 47 VAL A N 1 ATOM 339 C CA . VAL A 1 47 ? 6.630 31.556 36.955 1.00 31.24 ? 47 VAL A CA 1 ATOM 340 C C . VAL A 1 47 ? 6.896 32.582 38.041 1.00 32.36 ? 47 VAL A C 1 ATOM 341 O O . VAL A 1 47 ? 7.187 33.759 37.774 1.00 47.89 ? 47 VAL A O 1 ATOM 342 C CB . VAL A 1 47 ? 7.914 30.806 36.614 1.00 30.29 ? 47 VAL A CB 1 ATOM 343 C CG1 . VAL A 1 47 ? 7.559 29.540 35.836 1.00 26.44 ? 47 VAL A CG1 1 ATOM 344 C CG2 . VAL A 1 47 ? 8.869 31.706 35.812 1.00 37.43 ? 47 VAL A CG2 1 ATOM 345 N N . PRO A 1 48 ? 6.809 32.091 39.266 1.00 36.89 ? 48 PRO A N 1 ATOM 346 C CA . PRO A 1 48 ? 7.038 32.873 40.474 1.00 34.80 ? 48 PRO A CA 1 ATOM 347 C C . PRO A 1 48 ? 8.480 33.394 40.575 1.00 50.97 ? 48 PRO A C 1 ATOM 348 O O . PRO A 1 48 ? 9.392 32.948 39.867 1.00 50.13 ? 48 PRO A O 1 ATOM 349 C CB . PRO A 1 48 ? 6.758 31.892 41.639 1.00 25.71 ? 48 PRO A CB 1 ATOM 350 C CG . PRO A 1 48 ? 6.366 30.553 41.032 1.00 41.59 ? 48 PRO A CG 1 ATOM 351 C CD . PRO A 1 48 ? 6.331 30.704 39.509 1.00 32.78 ? 48 PRO A CD 1 ATOM 352 N N . ASN A 1 49 ? 8.684 34.359 41.470 1.00 49.23 ? 49 ASN A N 1 ATOM 353 C CA . ASN A 1 49 ? 10.019 34.893 41.716 1.00 56.10 ? 49 ASN A CA 1 ATOM 354 C C . ASN A 1 49 ? 10.894 34.961 40.469 1.00 55.95 ? 49 ASN A C 1 ATOM 355 O O . ASN A 1 49 ? 12.082 34.621 40.518 1.00 55.65 ? 49 ASN A O 1 ATOM 356 C CB . ASN A 1 49 ? 10.768 33.994 42.727 1.00 45.53 ? 49 ASN A CB 1 ATOM 357 C CG . ASN A 1 49 ? 10.280 34.051 44.171 1.00 92.27 ? 49 ASN A CG 1 ATOM 358 O OD1 . ASN A 1 49 ? 9.846 33.038 44.746 1.00 48.27 ? 49 ASN A OD1 1 ATOM 359 N ND2 . ASN A 1 49 ? 10.404 35.214 44.804 1.00 58.29 ? 49 ASN A ND2 1 ATOM 360 N N . CYS A 1 50 ? 10.312 35.394 39.366 1.00 48.39 ? 50 CYS A N 1 ATOM 361 C CA . CYS A 1 50 ? 11.080 35.491 38.135 1.00 42.03 ? 50 CYS A CA 1 ATOM 362 C C . CYS A 1 50 ? 11.812 36.808 38.009 1.00 56.01 ? 50 CYS A C 1 ATOM 363 O O . CYS A 1 50 ? 11.367 37.863 38.462 1.00 63.08 ? 50 CYS A O 1 ATOM 364 C CB . CYS A 1 50 ? 10.224 35.223 36.873 1.00 37.44 ? 50 CYS A CB 1 ATOM 365 S SG . CYS A 1 50 ? 11.223 35.038 35.370 1.00 45.27 ? 50 CYS A SG 1 ATOM 366 N N . THR A 1 51 ? 12.967 36.719 37.388 1.00 47.86 ? 51 THR A N 1 ATOM 367 C CA . THR A 1 51 ? 13.758 37.889 37.141 1.00 35.94 ? 51 THR A CA 1 ATOM 368 C C . THR A 1 51 ? 13.579 38.178 35.668 1.00 33.96 ? 51 THR A C 1 ATOM 369 O O . THR A 1 51 ? 13.914 37.363 34.803 1.00 28.57 ? 51 THR A O 1 ATOM 370 C CB . THR A 1 51 ? 15.228 37.666 37.469 1.00 52.04 ? 51 THR A CB 1 ATOM 371 O OG1 . THR A 1 51 ? 15.360 37.574 38.862 1.00 50.09 ? 51 THR A OG1 1 ATOM 372 C CG2 . THR A 1 51 ? 16.054 38.805 36.858 1.00 33.89 ? 51 THR A CG2 1 ATOM 373 N N . VAL A 1 52 ? 12.979 39.307 35.394 1.00 35.35 ? 52 VAL A N 1 ATOM 374 C CA . VAL A 1 52 ? 12.720 39.628 34.014 1.00 42.11 ? 52 VAL A CA 1 ATOM 375 C C . VAL A 1 52 ? 13.742 40.572 33.460 1.00 46.90 ? 52 VAL A C 1 ATOM 376 O O . VAL A 1 52 ? 14.085 41.588 34.090 1.00 46.15 ? 52 VAL A O 1 ATOM 377 C CB . VAL A 1 52 ? 11.284 40.065 33.739 1.00 45.03 ? 52 VAL A CB 1 ATOM 378 C CG1 . VAL A 1 52 ? 11.040 39.907 32.248 1.00 47.23 ? 52 VAL A CG1 1 ATOM 379 C CG2 . VAL A 1 52 ? 10.286 39.230 34.538 1.00 38.57 ? 52 VAL A CG2 1 ATOM 380 N N . VAL A 1 53 ? 14.230 40.210 32.280 1.00 30.62 ? 53 VAL A N 1 ATOM 381 C CA . VAL A 1 53 ? 15.240 41.025 31.625 1.00 27.78 ? 53 VAL A CA 1 ATOM 382 C C . VAL A 1 53 ? 14.792 41.511 30.255 1.00 35.14 ? 53 VAL A C 1 ATOM 383 O O . VAL A 1 53 ? 14.430 40.705 29.389 1.00 38.97 ? 53 VAL A O 1 ATOM 384 C CB . VAL A 1 53 ? 16.577 40.299 31.588 1.00 37.13 ? 53 VAL A CB 1 ATOM 385 C CG1 . VAL A 1 53 ? 17.706 41.198 31.067 1.00 43.31 ? 53 VAL A CG1 1 ATOM 386 C CG2 . VAL A 1 53 ? 16.876 39.810 32.998 1.00 35.67 ? 53 VAL A CG2 1 ATOM 387 N N . ASP A 1 54 ? 14.794 42.849 30.080 1.00 42.24 ? 54 ASP A N 1 ATOM 388 C CA . ASP A 1 54 ? 14.384 43.433 28.808 1.00 43.90 ? 54 ASP A CA 1 ATOM 389 C C . ASP A 1 54 ? 15.526 43.503 27.798 1.00 37.88 ? 54 ASP A C 1 ATOM 390 O O . ASP A 1 54 ? 16.409 44.350 27.935 1.00 36.39 ? 54 ASP A O 1 ATOM 391 C CB . ASP A 1 54 ? 13.725 44.811 28.944 1.00 42.02 ? 54 ASP A CB 1 ATOM 392 C CG . ASP A 1 54 ? 13.396 45.361 27.578 1.00 61.40 ? 54 ASP A CG 1 ATOM 393 O OD1 . ASP A 1 54 ? 12.778 44.736 26.728 1.00 63.08 ? 54 ASP A OD1 1 ATOM 394 O OD2 . ASP A 1 54 ? 13.894 46.559 27.398 1.00 60.18 ? 54 ASP A OD2 1 ATOM 395 N N . LEU A 1 55 ? 15.526 42.626 26.786 1.00 33.96 ? 55 LEU A N 1 ATOM 396 C CA . LEU A 1 55 ? 16.616 42.608 25.797 1.00 46.12 ? 55 LEU A CA 1 ATOM 397 C C . LEU A 1 55 ? 16.262 43.256 24.484 1.00 34.78 ? 55 LEU A C 1 ATOM 398 O O . LEU A 1 55 ? 16.970 43.157 23.454 1.00 27.94 ? 55 LEU A O 1 ATOM 399 C CB . LEU A 1 55 ? 17.185 41.208 25.570 1.00 46.23 ? 55 LEU A CB 1 ATOM 400 C CG . LEU A 1 55 ? 17.842 40.565 26.796 1.00 37.61 ? 55 LEU A CG 1 ATOM 401 C CD1 . LEU A 1 55 ? 18.866 39.585 26.260 1.00 32.62 ? 55 LEU A CD1 1 ATOM 402 C CD2 . LEU A 1 55 ? 18.582 41.565 27.693 1.00 17.87 ? 55 LEU A CD2 1 ATOM 403 N N . SER A 1 56 ? 15.118 43.914 24.572 1.00 24.68 ? 56 SER A N 1 ATOM 404 C CA . SER A 1 56 ? 14.614 44.638 23.431 1.00 34.23 ? 56 SER A CA 1 ATOM 405 C C . SER A 1 56 ? 15.726 45.500 22.834 1.00 30.35 ? 56 SER A C 1 ATOM 406 O O . SER A 1 56 ? 16.419 46.282 23.495 1.00 41.21 ? 56 SER A O 1 ATOM 407 C CB . SER A 1 56 ? 13.436 45.512 23.810 1.00 35.87 ? 56 SER A CB 1 ATOM 408 O OG . SER A 1 56 ? 13.870 46.430 24.812 1.00 86.78 ? 56 SER A OG 1 ATOM 409 N N . GLY A 1 57 ? 15.895 45.394 21.546 1.00 38.87 ? 57 GLY A N 1 ATOM 410 C CA . GLY A 1 57 ? 16.911 46.192 20.913 1.00 37.90 ? 57 GLY A CA 1 ATOM 411 C C . GLY A 1 57 ? 18.187 45.399 20.760 1.00 48.31 ? 57 GLY A C 1 ATOM 412 O O . GLY A 1 57 ? 19.060 45.782 19.964 1.00 35.91 ? 57 GLY A O 1 ATOM 413 N N . GLN A 1 58 ? 18.274 44.295 21.523 1.00 52.21 ? 58 GLN A N 1 ATOM 414 C CA . GLN A 1 58 ? 19.468 43.499 21.447 1.00 48.12 ? 58 GLN A CA 1 ATOM 415 C C . GLN A 1 58 ? 19.382 42.148 20.805 1.00 59.38 ? 58 GLN A C 1 ATOM 416 O O . GLN A 1 58 ? 18.317 41.675 20.419 1.00 67.44 ? 58 GLN A O 1 ATOM 417 C CB . GLN A 1 58 ? 20.316 43.508 22.707 1.00 51.18 ? 58 GLN A CB 1 ATOM 418 C CG . GLN A 1 58 ? 20.709 44.945 23.106 1.00 40.04 ? 58 GLN A CG 1 ATOM 419 C CD . GLN A 1 58 ? 19.928 45.293 24.343 1.00 97.30 ? 58 GLN A CD 1 ATOM 420 O OE1 . GLN A 1 58 ? 18.845 44.708 24.555 1.00 97.57 ? 58 GLN A OE1 1 ATOM 421 N NE2 . GLN A 1 58 ? 20.480 46.177 25.173 1.00 100.00 ? 58 GLN A NE2 1 ATOM 422 N N . ILE A 1 59 ? 20.576 41.572 20.703 1.00 52.19 ? 59 ILE A N 1 ATOM 423 C CA . ILE A 1 59 ? 20.825 40.273 20.125 1.00 42.86 ? 59 ILE A CA 1 ATOM 424 C C . ILE A 1 59 ? 21.194 39.257 21.190 1.00 46.06 ? 59 ILE A C 1 ATOM 425 O O . ILE A 1 59 ? 22.031 39.436 22.083 1.00 25.40 ? 59 ILE A O 1 ATOM 426 C CB . ILE A 1 59 ? 22.003 40.325 19.166 1.00 41.71 ? 59 ILE A CB 1 ATOM 427 C CG1 . ILE A 1 59 ? 21.692 41.233 17.982 1.00 46.06 ? 59 ILE A CG1 1 ATOM 428 C CG2 . ILE A 1 59 ? 22.304 38.910 18.694 1.00 34.53 ? 59 ILE A CG2 1 ATOM 429 C CD1 . ILE A 1 59 ? 22.893 41.444 17.081 1.00 98.91 ? 59 ILE A CD1 1 ATOM 430 N N . LEU A 1 60 ? 20.600 38.115 21.067 1.00 46.06 ? 60 LEU A N 1 ATOM 431 C CA . LEU A 1 60 ? 20.939 37.114 22.025 1.00 40.27 ? 60 LEU A CA 1 ATOM 432 C C . LEU A 1 60 ? 21.388 35.883 21.273 1.00 43.64 ? 60 LEU A C 1 ATOM 433 O O . LEU A 1 60 ? 20.766 35.507 20.277 1.00 35.76 ? 60 LEU A O 1 ATOM 434 C CB . LEU A 1 60 ? 19.693 36.819 22.855 1.00 34.17 ? 60 LEU A CB 1 ATOM 435 C CG . LEU A 1 60 ? 19.815 35.621 23.769 1.00 39.73 ? 60 LEU A CG 1 ATOM 436 C CD1 . LEU A 1 60 ? 20.576 35.954 25.051 1.00 29.95 ? 60 LEU A CD1 1 ATOM 437 C CD2 . LEU A 1 60 ? 18.417 35.096 24.080 1.00 27.15 ? 60 LEU A CD2 1 ATOM 438 N N . CYS A 1 61 ? 22.479 35.273 21.739 1.00 32.42 ? 61 CYS A N 1 ATOM 439 C CA . CYS A 1 61 ? 22.993 34.072 21.090 1.00 26.39 ? 61 CYS A CA 1 ATOM 440 C C . CYS A 1 61 ? 23.755 33.130 22.036 1.00 30.12 ? 61 CYS A C 1 ATOM 441 O O . CYS A 1 61 ? 23.965 33.366 23.243 1.00 26.60 ? 61 CYS A O 1 ATOM 442 C CB . CYS A 1 61 ? 23.835 34.494 19.892 1.00 30.28 ? 61 CYS A CB 1 ATOM 443 S SG . CYS A 1 61 ? 25.311 35.242 20.573 1.00 37.09 ? 61 CYS A SG 1 ATOM 444 N N . PRO A 1 62 ? 24.230 32.040 21.469 1.00 25.97 ? 62 PRO A N 1 ATOM 445 C CA . PRO A 1 62 ? 24.906 31.107 22.312 1.00 23.68 ? 62 PRO A CA 1 ATOM 446 C C . PRO A 1 62 ? 26.309 31.556 22.691 1.00 19.54 ? 62 PRO A C 1 ATOM 447 O O . PRO A 1 62 ? 26.997 32.234 21.930 1.00 20.00 ? 62 PRO A O 1 ATOM 448 C CB . PRO A 1 62 ? 24.912 29.784 21.539 1.00 26.96 ? 62 PRO A CB 1 ATOM 449 C CG . PRO A 1 62 ? 24.213 30.029 20.225 1.00 27.87 ? 62 PRO A CG 1 ATOM 450 C CD . PRO A 1 62 ? 24.213 31.525 20.080 1.00 25.91 ? 62 PRO A CD 1 ATOM 451 N N . GLY A 1 63 ? 26.745 31.170 23.878 1.00 22.54 ? 63 GLY A N 1 ATOM 452 C CA . GLY A 1 63 ? 28.087 31.523 24.311 1.00 26.66 ? 63 GLY A CA 1 ATOM 453 C C . GLY A 1 63 ? 29.102 30.713 23.546 1.00 25.56 ? 63 GLY A C 1 ATOM 454 O O . GLY A 1 63 ? 28.842 29.567 23.184 1.00 23.13 ? 63 GLY A O 1 ATOM 455 N N . PHE A 1 64 ? 30.271 31.296 23.330 1.00 21.04 ? 64 PHE A N 1 ATOM 456 C CA . PHE A 1 64 ? 31.339 30.605 22.621 1.00 18.32 ? 64 PHE A CA 1 ATOM 457 C C . PHE A 1 64 ? 32.049 29.467 23.374 1.00 22.17 ? 64 PHE A C 1 ATOM 458 O O . PHE A 1 64 ? 32.313 29.528 24.566 1.00 21.52 ? 64 PHE A O 1 ATOM 459 C CB . PHE A 1 64 ? 32.481 31.544 22.218 1.00 23.90 ? 64 PHE A CB 1 ATOM 460 C CG . PHE A 1 64 ? 32.047 32.786 21.482 1.00 26.12 ? 64 PHE A CG 1 ATOM 461 C CD1 . PHE A 1 64 ? 30.898 32.782 20.693 1.00 25.24 ? 64 PHE A CD1 1 ATOM 462 C CD2 . PHE A 1 64 ? 32.819 33.947 21.509 1.00 35.43 ? 64 PHE A CD2 1 ATOM 463 C CE1 . PHE A 1 64 ? 30.515 33.898 19.950 1.00 18.29 ? 64 PHE A CE1 1 ATOM 464 C CE2 . PHE A 1 64 ? 32.446 35.087 20.795 1.00 27.05 ? 64 PHE A CE2 1 ATOM 465 C CZ . PHE A 1 64 ? 31.291 35.058 20.011 1.00 18.07 ? 64 PHE A CZ 1 ATOM 466 N N . ILE A 1 65 ? 32.411 28.484 22.575 1.00 21.90 ? 65 ILE A N 1 ATOM 467 C CA . ILE A 1 65 ? 33.193 27.333 22.898 1.00 23.32 ? 65 ILE A CA 1 ATOM 468 C C . ILE A 1 65 ? 34.578 27.510 22.240 1.00 18.77 ? 65 ILE A C 1 ATOM 469 O O . ILE A 1 65 ? 34.762 27.482 21.019 1.00 25.14 ? 65 ILE A O 1 ATOM 470 C CB . ILE A 1 65 ? 32.504 26.062 22.411 1.00 24.48 ? 65 ILE A CB 1 ATOM 471 C CG1 . ILE A 1 65 ? 30.986 26.159 22.697 1.00 19.37 ? 65 ILE A CG1 1 ATOM 472 C CG2 . ILE A 1 65 ? 33.119 24.841 23.096 1.00 23.65 ? 65 ILE A CG2 1 ATOM 473 C CD1 . ILE A 1 65 ? 30.198 24.907 22.330 1.00 15.60 ? 65 ILE A CD1 1 ATOM 474 N N . ASP A 1 66 ? 35.582 27.731 23.072 1.00 18.62 ? 66 ASP A N 1 ATOM 475 C CA . ASP A 1 66 ? 36.951 27.857 22.593 1.00 9.80 ? 66 ASP A CA 1 ATOM 476 C C . ASP A 1 66 ? 37.706 26.579 22.935 1.00 25.33 ? 66 ASP A C 1 ATOM 477 O O . ASP A 1 66 ? 38.036 26.296 24.083 1.00 17.94 ? 66 ASP A O 1 ATOM 478 C CB . ASP A 1 66 ? 37.644 29.051 23.211 1.00 9.35 ? 66 ASP A CB 1 ATOM 479 C CG . ASP A 1 66 ? 38.960 29.299 22.560 1.00 9.28 ? 66 ASP A CG 1 ATOM 480 O OD1 . ASP A 1 66 ? 39.509 28.519 21.773 1.00 24.71 ? 66 ASP A OD1 1 ATOM 481 O OD2 . ASP A 1 66 ? 39.486 30.414 22.998 1.00 19.41 ? 66 ASP A OD2 1 ATOM 482 N N . GLN A 1 67 ? 37.945 25.749 21.954 1.00 25.60 ? 67 GLN A N 1 ATOM 483 C CA . GLN A 1 67 ? 38.572 24.489 22.266 1.00 20.83 ? 67 GLN A CA 1 ATOM 484 C C . GLN A 1 67 ? 40.068 24.497 22.193 1.00 27.64 ? 67 GLN A C 1 ATOM 485 O O . GLN A 1 67 ? 40.642 23.462 21.939 1.00 25.09 ? 67 GLN A O 1 ATOM 486 C CB . GLN A 1 67 ? 38.061 23.444 21.249 1.00 16.17 ? 67 GLN A CB 1 ATOM 487 C CG . GLN A 1 67 ? 38.557 23.674 19.801 1.00 22.61 ? 67 GLN A CG 1 ATOM 488 C CD . GLN A 1 67 ? 38.084 22.556 18.862 1.00 32.01 ? 67 GLN A CD 1 ATOM 489 O OE1 . GLN A 1 67 ? 37.959 21.399 19.278 1.00 30.04 ? 67 GLN A OE1 1 ATOM 490 N NE2 . GLN A 1 67 ? 37.861 22.864 17.587 1.00 25.70 ? 67 GLN A NE2 1 ATOM 491 N N . HIS A 1 68 ? 40.726 25.610 22.422 1.00 20.67 ? 68 HIS A N 1 ATOM 492 C CA . HIS A 1 68 ? 42.158 25.575 22.292 1.00 23.44 ? 68 HIS A CA 1 ATOM 493 C C . HIS A 1 68 ? 42.824 26.628 23.136 1.00 23.72 ? 68 HIS A C 1 ATOM 494 O O . HIS A 1 68 ? 43.329 27.623 22.656 1.00 19.04 ? 68 HIS A O 1 ATOM 495 C CB . HIS A 1 68 ? 42.559 25.741 20.805 1.00 24.34 ? 68 HIS A CB 1 ATOM 496 C CG . HIS A 1 68 ? 43.998 25.425 20.559 1.00 23.40 ? 68 HIS A CG 1 ATOM 497 N ND1 . HIS A 1 68 ? 44.361 24.395 19.716 1.00 21.42 ? 68 HIS A ND1 1 ATOM 498 C CD2 . HIS A 1 68 ? 45.135 25.971 21.083 1.00 25.57 ? 68 HIS A CD2 1 ATOM 499 C CE1 . HIS A 1 68 ? 45.698 24.342 19.730 1.00 26.84 ? 68 HIS A CE1 1 ATOM 500 N NE2 . HIS A 1 68 ? 46.185 25.280 20.539 1.00 22.62 ? 68 HIS A NE2 1 ATOM 501 N N . VAL A 1 69 ? 42.824 26.384 24.406 1.00 21.05 ? 69 VAL A N 1 ATOM 502 C CA . VAL A 1 69 ? 43.392 27.342 25.297 1.00 20.14 ? 69 VAL A CA 1 ATOM 503 C C . VAL A 1 69 ? 44.419 26.732 26.231 1.00 25.90 ? 69 VAL A C 1 ATOM 504 O O . VAL A 1 69 ? 44.246 25.620 26.770 1.00 13.37 ? 69 VAL A O 1 ATOM 505 C CB . VAL A 1 69 ? 42.221 27.881 26.150 1.00 16.08 ? 69 VAL A CB 1 ATOM 506 C CG1 . VAL A 1 69 ? 42.673 29.062 27.036 1.00 10.33 ? 69 VAL A CG1 1 ATOM 507 C CG2 . VAL A 1 69 ? 41.099 28.298 25.201 1.00 20.30 ? 69 VAL A CG2 1 ATOM 508 N N . HIS A 1 70 ? 45.456 27.505 26.469 1.00 26.55 ? 70 HIS A N 1 ATOM 509 C CA . HIS A 1 70 ? 46.498 27.093 27.397 1.00 15.12 ? 70 HIS A CA 1 ATOM 510 C C . HIS A 1 70 ? 46.149 27.581 28.778 1.00 20.76 ? 70 HIS A C 1 ATOM 511 O O . HIS A 1 70 ? 46.734 28.551 29.288 1.00 20.94 ? 70 HIS A O 1 ATOM 512 C CB . HIS A 1 70 ? 47.854 27.627 26.977 1.00 16.14 ? 70 HIS A CB 1 ATOM 513 C CG . HIS A 1 70 ? 48.191 27.057 25.663 1.00 16.13 ? 70 HIS A CG 1 ATOM 514 N ND1 . HIS A 1 70 ? 48.939 25.915 25.578 1.00 19.92 ? 70 HIS A ND1 1 ATOM 515 C CD2 . HIS A 1 70 ? 47.833 27.471 24.436 1.00 18.89 ? 70 HIS A CD2 1 ATOM 516 C CE1 . HIS A 1 70 ? 49.037 25.654 24.308 1.00 14.72 ? 70 HIS A CE1 1 ATOM 517 N NE2 . HIS A 1 70 ? 48.406 26.575 23.602 1.00 17.33 ? 70 HIS A NE2 1 ATOM 518 N N . LEU A 1 71 ? 45.131 26.919 29.338 1.00 22.26 ? 71 LEU A N 1 ATOM 519 C CA . LEU A 1 71 ? 44.558 27.261 30.635 1.00 15.56 ? 71 LEU A CA 1 ATOM 520 C C . LEU A 1 71 ? 45.564 27.626 31.733 1.00 22.88 ? 71 LEU A C 1 ATOM 521 O O . LEU A 1 71 ? 45.395 28.633 32.444 1.00 23.74 ? 71 LEU A O 1 ATOM 522 C CB . LEU A 1 71 ? 43.522 26.198 31.076 1.00 13.97 ? 71 LEU A CB 1 ATOM 523 C CG . LEU A 1 71 ? 42.339 26.071 30.130 1.00 22.11 ? 71 LEU A CG 1 ATOM 524 C CD1 . LEU A 1 71 ? 41.385 24.966 30.623 1.00 20.47 ? 71 LEU A CD1 1 ATOM 525 C CD2 . LEU A 1 71 ? 41.601 27.417 30.072 1.00 26.52 ? 71 LEU A CD2 1 ATOM 526 N N . ILE A 1 72 ? 46.593 26.795 31.878 1.00 21.75 ? 72 ILE A N 1 ATOM 527 C CA . ILE A 1 72 ? 47.590 26.997 32.917 1.00 20.45 ? 72 ILE A CA 1 ATOM 528 C C . ILE A 1 72 ? 48.804 27.769 32.450 1.00 22.56 ? 72 ILE A C 1 ATOM 529 O O . ILE A 1 72 ? 49.758 27.976 33.185 1.00 20.78 ? 72 ILE A O 1 ATOM 530 C CB . ILE A 1 72 ? 48.038 25.675 33.561 1.00 17.53 ? 72 ILE A CB 1 ATOM 531 C CG1 . ILE A 1 72 ? 48.924 24.885 32.607 1.00 17.03 ? 72 ILE A CG1 1 ATOM 532 C CG2 . ILE A 1 72 ? 46.860 24.867 34.163 1.00 6.44 ? 72 ILE A CG2 1 ATOM 533 C CD1 . ILE A 1 72 ? 49.376 23.506 33.110 1.00 10.25 ? 72 ILE A CD1 1 ATOM 534 N N . GLY A 1 73 ? 48.793 28.178 31.210 1.00 20.89 ? 73 GLY A N 1 ATOM 535 C CA . GLY A 1 73 ? 49.942 28.903 30.692 1.00 5.64 ? 73 GLY A CA 1 ATOM 536 C C . GLY A 1 73 ? 50.619 27.997 29.700 1.00 26.99 ? 73 GLY A C 1 ATOM 537 O O . GLY A 1 73 ? 50.284 26.796 29.621 1.00 15.22 ? 73 GLY A O 1 ATOM 538 N N . GLY A 1 74 ? 51.559 28.588 28.976 1.00 19.68 ? 74 GLY A N 1 ATOM 539 C CA . GLY A 1 74 ? 52.286 27.873 27.983 1.00 15.50 ? 74 GLY A CA 1 ATOM 540 C C . GLY A 1 74 ? 53.592 28.584 27.777 1.00 30.30 ? 74 GLY A C 1 ATOM 541 O O . GLY A 1 74 ? 54.224 29.060 28.743 1.00 15.05 ? 74 GLY A O 1 ATOM 542 N N . GLY A 1 75 ? 53.979 28.655 26.510 1.00 22.92 ? 75 GLY A N 1 ATOM 543 C CA . GLY A 1 75 ? 55.221 29.300 26.189 1.00 28.61 ? 75 GLY A CA 1 ATOM 544 C C . GLY A 1 75 ? 56.430 28.480 26.644 1.00 36.59 ? 75 GLY A C 1 ATOM 545 O O . GLY A 1 75 ? 56.330 27.270 26.779 1.00 22.69 ? 75 GLY A O 1 ATOM 546 N N . GLY A 1 76 ? 57.570 29.159 26.841 1.00 23.43 ? 76 GLY A N 1 ATOM 547 C CA . GLY A 1 76 ? 58.787 28.516 27.240 1.00 25.21 ? 76 GLY A CA 1 ATOM 548 C C . GLY A 1 76 ? 59.767 28.308 26.107 1.00 28.57 ? 76 GLY A C 1 ATOM 549 O O . GLY A 1 76 ? 60.892 27.902 26.353 1.00 23.20 ? 76 GLY A O 1 ATOM 550 N N . GLU A 1 77 ? 59.331 28.574 24.876 1.00 30.39 ? 77 GLU A N 1 ATOM 551 C CA . GLU A 1 77 ? 60.148 28.377 23.686 1.00 19.06 ? 77 GLU A CA 1 ATOM 552 C C . GLU A 1 77 ? 61.428 29.175 23.663 1.00 15.10 ? 77 GLU A C 1 ATOM 553 O O . GLU A 1 77 ? 62.348 28.894 22.947 1.00 21.21 ? 77 GLU A O 1 ATOM 554 C CB . GLU A 1 77 ? 59.361 28.597 22.386 1.00 29.53 ? 77 GLU A CB 1 ATOM 555 C CG . GLU A 1 77 ? 58.309 27.501 22.098 1.00 30.63 ? 77 GLU A CG 1 ATOM 556 C CD . GLU A 1 77 ? 56.921 27.908 22.493 1.00 39.63 ? 77 GLU A CD 1 ATOM 557 O OE1 . GLU A 1 77 ? 56.689 28.767 23.340 1.00 40.04 ? 77 GLU A OE1 1 ATOM 558 O OE2 . GLU A 1 77 ? 56.021 27.269 21.794 1.00 41.28 ? 77 GLU A OE2 1 ATOM 559 N N . ALA A 1 78 ? 61.512 30.176 24.478 1.00 16.90 ? 78 ALA A N 1 ATOM 560 C CA . ALA A 1 78 ? 62.733 30.911 24.496 1.00 19.99 ? 78 ALA A CA 1 ATOM 561 C C . ALA A 1 78 ? 63.205 31.021 25.933 1.00 21.25 ? 78 ALA A C 1 ATOM 562 O O . ALA A 1 78 ? 63.457 32.095 26.456 1.00 18.91 ? 78 ALA A O 1 ATOM 563 C CB . ALA A 1 78 ? 62.460 32.284 23.901 1.00 22.16 ? 78 ALA A CB 1 ATOM 564 N N . GLY A 1 79 ? 63.274 29.905 26.629 1.00 21.65 ? 79 GLY A N 1 ATOM 565 C CA . GLY A 1 79 ? 63.685 30.073 27.998 1.00 22.60 ? 79 GLY A CA 1 ATOM 566 C C . GLY A 1 79 ? 62.484 30.231 28.920 1.00 22.93 ? 79 GLY A C 1 ATOM 567 O O . GLY A 1 79 ? 61.333 30.526 28.519 1.00 18.28 ? 79 GLY A O 1 ATOM 568 N N . PRO A 1 80 ? 62.791 29.999 30.196 1.00 20.86 ? 80 PRO A N 1 ATOM 569 C CA . PRO A 1 80 ? 61.857 30.014 31.312 1.00 15.37 ? 80 PRO A CA 1 ATOM 570 C C . PRO A 1 80 ? 61.149 31.319 31.519 1.00 19.57 ? 80 PRO A C 1 ATOM 571 O O . PRO A 1 80 ? 60.056 31.362 32.152 1.00 19.56 ? 80 PRO A O 1 ATOM 572 C CB . PRO A 1 80 ? 62.659 29.627 32.562 1.00 20.20 ? 80 PRO A CB 1 ATOM 573 C CG . PRO A 1 80 ? 64.097 29.459 32.088 1.00 29.53 ? 80 PRO A CG 1 ATOM 574 C CD . PRO A 1 80 ? 64.157 29.628 30.578 1.00 19.77 ? 80 PRO A CD 1 ATOM 575 N N . THR A 1 81 ? 61.787 32.393 31.009 1.00 17.91 ? 81 THR A N 1 ATOM 576 C CA . THR A 1 81 ? 61.155 33.710 31.169 1.00 22.92 ? 81 THR A CA 1 ATOM 577 C C . THR A 1 81 ? 59.936 33.826 30.250 1.00 21.31 ? 81 THR A C 1 ATOM 578 O O . THR A 1 81 ? 59.040 34.646 30.455 1.00 23.00 ? 81 THR A O 1 ATOM 579 C CB . THR A 1 81 ? 62.170 34.852 30.941 1.00 21.24 ? 81 THR A CB 1 ATOM 580 O OG1 . THR A 1 81 ? 62.684 34.674 29.660 1.00 24.01 ? 81 THR A OG1 1 ATOM 581 C CG2 . THR A 1 81 ? 63.319 34.748 31.964 1.00 18.41 ? 81 THR A CG2 1 ATOM 582 N N . THR A 1 82 ? 59.878 32.939 29.266 1.00 13.28 ? 82 THR A N 1 ATOM 583 C CA . THR A 1 82 ? 58.772 32.951 28.316 1.00 11.41 ? 82 THR A CA 1 ATOM 584 C C . THR A 1 82 ? 57.596 32.075 28.645 1.00 14.33 ? 82 THR A C 1 ATOM 585 O O . THR A 1 82 ? 56.745 31.832 27.785 1.00 21.81 ? 82 THR A O 1 ATOM 586 C CB . THR A 1 82 ? 59.257 32.758 26.866 1.00 21.05 ? 82 THR A CB 1 ATOM 587 O OG1 . THR A 1 82 ? 59.846 31.478 26.670 1.00 28.12 ? 82 THR A OG1 1 ATOM 588 C CG2 . THR A 1 82 ? 60.292 33.860 26.579 1.00 18.34 ? 82 THR A CG2 1 ATOM 589 N N . ARG A 1 83 ? 57.548 31.521 29.846 1.00 15.89 ? 83 ARG A N 1 ATOM 590 C CA . ARG A 1 83 ? 56.431 30.670 30.191 1.00 12.27 ? 83 ARG A CA 1 ATOM 591 C C . ARG A 1 83 ? 55.233 31.587 30.449 1.00 21.79 ? 83 ARG A C 1 ATOM 592 O O . ARG A 1 83 ? 55.308 32.435 31.294 1.00 20.54 ? 83 ARG A O 1 ATOM 593 C CB . ARG A 1 83 ? 56.724 29.871 31.453 1.00 24.14 ? 83 ARG A CB 1 ATOM 594 C CG . ARG A 1 83 ? 57.952 28.982 31.307 1.00 20.69 ? 83 ARG A CG 1 ATOM 595 C CD . ARG A 1 83 ? 58.429 28.356 32.633 1.00 16.08 ? 83 ARG A CD 1 ATOM 596 N NE . ARG A 1 83 ? 57.540 27.334 33.146 1.00 10.62 ? 83 ARG A NE 1 ATOM 597 C CZ . ARG A 1 83 ? 56.822 27.494 34.267 1.00 36.52 ? 83 ARG A CZ 1 ATOM 598 N NH1 . ARG A 1 83 ? 56.858 28.577 35.015 1.00 24.23 ? 83 ARG A NH1 1 ATOM 599 N NH2 . ARG A 1 83 ? 56.034 26.521 34.678 1.00 16.29 ? 83 ARG A NH2 1 ATOM 600 N N . THR A 1 84 ? 54.143 31.467 29.722 1.00 20.48 ? 84 THR A N 1 ATOM 601 C CA . THR A 1 84 ? 53.058 32.372 29.986 1.00 22.65 ? 84 THR A CA 1 ATOM 602 C C . THR A 1 84 ? 52.324 31.947 31.226 1.00 20.40 ? 84 THR A C 1 ATOM 603 O O . THR A 1 84 ? 52.447 30.821 31.730 1.00 37.53 ? 84 THR A O 1 ATOM 604 C CB . THR A 1 84 ? 52.087 32.386 28.791 1.00 39.39 ? 84 THR A CB 1 ATOM 605 O OG1 . THR A 1 84 ? 51.566 31.080 28.640 1.00 23.27 ? 84 THR A OG1 1 ATOM 606 C CG2 . THR A 1 84 ? 52.838 32.787 27.528 1.00 28.28 ? 84 THR A CG2 1 ATOM 607 N N . PRO A 1 85 ? 51.490 32.850 31.671 1.00 30.71 ? 85 PRO A N 1 ATOM 608 C CA . PRO A 1 85 ? 50.659 32.742 32.889 1.00 28.03 ? 85 PRO A CA 1 ATOM 609 C C . PRO A 1 85 ? 49.317 32.054 32.661 1.00 19.65 ? 85 PRO A C 1 ATOM 610 O O . PRO A 1 85 ? 48.857 31.916 31.521 1.00 23.28 ? 85 PRO A O 1 ATOM 611 C CB . PRO A 1 85 ? 50.386 34.183 33.294 1.00 32.25 ? 85 PRO A CB 1 ATOM 612 C CG . PRO A 1 85 ? 50.769 35.071 32.086 1.00 37.43 ? 85 PRO A CG 1 ATOM 613 C CD . PRO A 1 85 ? 51.551 34.212 31.098 1.00 24.56 ? 85 PRO A CD 1 ATOM 614 N N . GLU A 1 86 ? 48.707 31.592 33.748 1.00 17.35 ? 86 GLU A N 1 ATOM 615 C CA . GLU A 1 86 ? 47.451 30.919 33.644 1.00 18.51 ? 86 GLU A CA 1 ATOM 616 C C . GLU A 1 86 ? 46.430 31.881 33.137 1.00 26.06 ? 86 GLU A C 1 ATOM 617 O O . GLU A 1 86 ? 46.684 33.075 33.012 1.00 23.61 ? 86 GLU A O 1 ATOM 618 C CB . GLU A 1 86 ? 46.985 30.236 34.932 1.00 20.87 ? 86 GLU A CB 1 ATOM 619 C CG . GLU A 1 86 ? 46.738 31.247 36.103 1.00 27.16 ? 86 GLU A CG 1 ATOM 620 C CD . GLU A 1 86 ? 46.229 30.535 37.351 1.00 32.34 ? 86 GLU A CD 1 ATOM 621 O OE1 . GLU A 1 86 ? 45.373 29.668 37.330 1.00 46.46 ? 86 GLU A OE1 1 ATOM 622 O OE2 . GLU A 1 86 ? 46.832 30.916 38.445 1.00 87.72 ? 86 GLU A OE2 1 ATOM 623 N N . VAL A 1 87 ? 45.284 31.311 32.834 1.00 17.74 ? 87 VAL A N 1 ATOM 624 C CA . VAL A 1 87 ? 44.199 32.072 32.277 1.00 31.42 ? 87 VAL A CA 1 ATOM 625 C C . VAL A 1 87 ? 43.293 32.488 33.388 1.00 30.86 ? 87 VAL A C 1 ATOM 626 O O . VAL A 1 87 ? 43.040 31.664 34.276 1.00 22.36 ? 87 VAL A O 1 ATOM 627 C CB . VAL A 1 87 ? 43.392 31.236 31.280 1.00 21.97 ? 87 VAL A CB 1 ATOM 628 C CG1 . VAL A 1 87 ? 42.035 31.852 31.145 1.00 30.72 ? 87 VAL A CG1 1 ATOM 629 C CG2 . VAL A 1 87 ? 44.053 31.153 29.926 1.00 19.05 ? 87 VAL A CG2 1 ATOM 630 N N . ALA A 1 88 ? 42.793 33.735 33.301 1.00 33.21 ? 88 ALA A N 1 ATOM 631 C CA . ALA A 1 88 ? 41.859 34.217 34.305 1.00 31.90 ? 88 ALA A CA 1 ATOM 632 C C . ALA A 1 88 ? 40.447 34.153 33.829 1.00 26.62 ? 88 ALA A C 1 ATOM 633 O O . ALA A 1 88 ? 40.105 34.565 32.719 1.00 28.63 ? 88 ALA A O 1 ATOM 634 C CB . ALA A 1 88 ? 42.117 35.561 34.977 1.00 30.93 ? 88 ALA A CB 1 ATOM 635 N N . LEU A 1 89 ? 39.636 33.662 34.742 1.00 15.13 ? 89 LEU A N 1 ATOM 636 C CA . LEU A 1 89 ? 38.247 33.525 34.452 1.00 19.86 ? 89 LEU A CA 1 ATOM 637 C C . LEU A 1 89 ? 37.696 34.697 33.658 1.00 27.40 ? 89 LEU A C 1 ATOM 638 O O . LEU A 1 89 ? 37.280 34.561 32.500 1.00 29.03 ? 89 LEU A O 1 ATOM 639 C CB . LEU A 1 89 ? 37.447 33.290 35.749 1.00 16.73 ? 89 LEU A CB 1 ATOM 640 C CG . LEU A 1 89 ? 35.956 33.451 35.553 1.00 14.57 ? 89 LEU A CG 1 ATOM 641 C CD1 . LEU A 1 89 ? 35.366 32.175 34.946 1.00 22.57 ? 89 LEU A CD1 1 ATOM 642 C CD2 . LEU A 1 89 ? 35.344 33.687 36.909 1.00 26.18 ? 89 LEU A CD2 1 ATOM 643 N N . SER A 1 90 ? 37.687 35.863 34.299 1.00 25.86 ? 90 SER A N 1 ATOM 644 C CA . SER A 1 90 ? 37.150 37.054 33.698 1.00 22.83 ? 90 SER A CA 1 ATOM 645 C C . SER A 1 90 ? 37.613 37.287 32.243 1.00 31.64 ? 90 SER A C 1 ATOM 646 O O . SER A 1 90 ? 36.916 37.794 31.348 1.00 26.17 ? 90 SER A O 1 ATOM 647 C CB . SER A 1 90 ? 37.421 38.220 34.620 1.00 26.32 ? 90 SER A CB 1 ATOM 648 O OG . SER A 1 90 ? 38.662 38.782 34.241 1.00 34.26 ? 90 SER A OG 1 ATOM 649 N N . ARG A 1 91 ? 38.824 36.871 31.986 1.00 19.21 ? 91 ARG A N 1 ATOM 650 C CA . ARG A 1 91 ? 39.362 37.031 30.660 1.00 20.65 ? 91 ARG A CA 1 ATOM 651 C C . ARG A 1 91 ? 38.543 36.289 29.622 1.00 31.83 ? 91 ARG A C 1 ATOM 652 O O . ARG A 1 91 ? 38.346 36.699 28.466 1.00 31.96 ? 91 ARG A O 1 ATOM 653 C CB . ARG A 1 91 ? 40.820 36.597 30.595 1.00 18.28 ? 91 ARG A CB 1 ATOM 654 C CG . ARG A 1 91 ? 41.769 37.666 31.119 1.00 53.18 ? 91 ARG A CG 1 ATOM 655 C CD . ARG A 1 91 ? 42.677 38.274 30.043 1.00 39.80 ? 91 ARG A CD 1 ATOM 656 N NE . ARG A 1 91 ? 43.707 39.114 30.626 1.00 100.00 ? 91 ARG A NE 1 ATOM 657 C CZ . ARG A 1 91 ? 45.016 38.849 30.596 1.00 100.00 ? 91 ARG A CZ 1 ATOM 658 N NH1 . ARG A 1 91 ? 45.521 37.752 29.972 1.00 100.00 ? 91 ARG A NH1 1 ATOM 659 N NH2 . ARG A 1 91 ? 45.867 39.716 31.196 1.00 100.00 ? 91 ARG A NH2 1 ATOM 660 N N . LEU A 1 92 ? 38.088 35.143 30.067 1.00 23.63 ? 92 LEU A N 1 ATOM 661 C CA . LEU A 1 92 ? 37.322 34.279 29.212 1.00 14.86 ? 92 LEU A CA 1 ATOM 662 C C . LEU A 1 92 ? 35.919 34.794 28.954 1.00 20.27 ? 92 LEU A C 1 ATOM 663 O O . LEU A 1 92 ? 35.518 34.990 27.823 1.00 21.55 ? 92 LEU A O 1 ATOM 664 C CB . LEU A 1 92 ? 37.342 32.893 29.865 1.00 10.03 ? 92 LEU A CB 1 ATOM 665 C CG . LEU A 1 92 ? 38.707 32.225 29.697 1.00 12.55 ? 92 LEU A CG 1 ATOM 666 C CD1 . LEU A 1 92 ? 38.772 31.052 30.652 1.00 21.04 ? 92 LEU A CD1 1 ATOM 667 C CD2 . LEU A 1 92 ? 38.877 31.687 28.264 1.00 27.26 ? 92 LEU A CD2 1 ATOM 668 N N . THR A 1 93 ? 35.208 34.984 30.050 1.00 25.00 ? 93 THR A N 1 ATOM 669 C CA . THR A 1 93 ? 33.857 35.449 30.025 1.00 26.97 ? 93 THR A CA 1 ATOM 670 C C . THR A 1 93 ? 33.733 36.738 29.239 1.00 34.11 ? 93 THR A C 1 ATOM 671 O O . THR A 1 93 ? 32.921 36.804 28.310 1.00 30.91 ? 93 THR A O 1 ATOM 672 C CB . THR A 1 93 ? 33.268 35.566 31.437 1.00 27.91 ? 93 THR A CB 1 ATOM 673 O OG1 . THR A 1 93 ? 34.067 36.426 32.226 1.00 21.46 ? 93 THR A OG1 1 ATOM 674 C CG2 . THR A 1 93 ? 33.248 34.181 32.059 1.00 21.23 ? 93 THR A CG2 1 ATOM 675 N N . GLU A 1 94 ? 34.554 37.735 29.606 1.00 20.89 ? 94 GLU A N 1 ATOM 676 C CA . GLU A 1 94 ? 34.545 38.997 28.899 1.00 21.88 ? 94 GLU A CA 1 ATOM 677 C C . GLU A 1 94 ? 34.677 38.800 27.406 1.00 22.39 ? 94 GLU A C 1 ATOM 678 O O . GLU A 1 94 ? 34.105 39.549 26.629 1.00 25.86 ? 94 GLU A O 1 ATOM 679 C CB . GLU A 1 94 ? 35.551 40.025 29.392 1.00 24.69 ? 94 GLU A CB 1 ATOM 680 C CG . GLU A 1 94 ? 35.077 40.772 30.643 1.00 18.06 ? 94 GLU A CG 1 ATOM 681 C CD . GLU A 1 94 ? 36.199 41.652 31.177 1.00 32.53 ? 94 GLU A CD 1 ATOM 682 O OE1 . GLU A 1 94 ? 37.338 41.600 30.725 1.00 44.71 ? 94 GLU A OE1 1 ATOM 683 O OE2 . GLU A 1 94 ? 35.841 42.468 32.155 1.00 63.27 ? 94 GLU A OE2 1 ATOM 684 N N . ALA A 1 95 ? 35.423 37.786 26.984 1.00 20.39 ? 95 ALA A N 1 ATOM 685 C CA . ALA A 1 95 ? 35.565 37.516 25.564 1.00 24.23 ? 95 ALA A CA 1 ATOM 686 C C . ALA A 1 95 ? 34.404 36.689 24.967 1.00 25.33 ? 95 ALA A C 1 ATOM 687 O O . ALA A 1 95 ? 34.407 36.311 23.782 1.00 25.91 ? 95 ALA A O 1 ATOM 688 C CB . ALA A 1 95 ? 36.849 36.762 25.334 1.00 32.09 ? 95 ALA A CB 1 ATOM 689 N N . GLY A 1 96 ? 33.381 36.396 25.760 1.00 17.28 ? 96 GLY A N 1 ATOM 690 C CA . GLY A 1 96 ? 32.248 35.613 25.278 1.00 27.19 ? 96 GLY A CA 1 ATOM 691 C C . GLY A 1 96 ? 32.412 34.106 25.419 1.00 28.06 ? 96 GLY A C 1 ATOM 692 O O . GLY A 1 96 ? 31.567 33.323 24.968 1.00 27.36 ? 96 GLY A O 1 ATOM 693 N N . VAL A 1 97 ? 33.501 33.687 26.047 1.00 20.67 ? 97 VAL A N 1 ATOM 694 C CA . VAL A 1 97 ? 33.754 32.270 26.244 1.00 14.98 ? 97 VAL A CA 1 ATOM 695 C C . VAL A 1 97 ? 33.053 31.740 27.461 1.00 21.56 ? 97 VAL A C 1 ATOM 696 O O . VAL A 1 97 ? 33.251 32.244 28.545 1.00 26.79 ? 97 VAL A O 1 ATOM 697 C CB . VAL A 1 97 ? 35.251 31.961 26.253 1.00 13.39 ? 97 VAL A CB 1 ATOM 698 C CG1 . VAL A 1 97 ? 35.476 30.465 26.181 1.00 12.11 ? 97 VAL A CG1 1 ATOM 699 C CG2 . VAL A 1 97 ? 35.858 32.589 25.013 1.00 13.81 ? 97 VAL A CG2 1 ATOM 700 N N . THR A 1 98 ? 32.223 30.731 27.256 1.00 21.12 ? 98 THR A N 1 ATOM 701 C CA . THR A 1 98 ? 31.462 30.075 28.314 1.00 14.14 ? 98 THR A CA 1 ATOM 702 C C . THR A 1 98 ? 31.815 28.597 28.459 1.00 9.30 ? 98 THR A C 1 ATOM 703 O O . THR A 1 98 ? 31.483 27.934 29.459 1.00 22.17 ? 98 THR A O 1 ATOM 704 C CB . THR A 1 98 ? 29.920 30.258 28.173 1.00 37.96 ? 98 THR A CB 1 ATOM 705 O OG1 . THR A 1 98 ? 29.461 29.807 26.907 1.00 22.25 ? 98 THR A OG1 1 ATOM 706 C CG2 . THR A 1 98 ? 29.516 31.707 28.399 1.00 17.53 ? 98 THR A CG2 1 ATOM 707 N N . SER A 1 99 ? 32.473 28.088 27.422 1.00 17.52 ? 99 SER A N 1 ATOM 708 C CA . SER A 1 99 ? 32.885 26.712 27.346 1.00 18.94 ? 99 SER A CA 1 ATOM 709 C C . SER A 1 99 ? 34.274 26.705 26.796 1.00 10.60 ? 99 SER A C 1 ATOM 710 O O . SER A 1 99 ? 34.536 27.350 25.807 1.00 16.54 ? 99 SER A O 1 ATOM 711 C CB . SER A 1 99 ? 31.965 25.854 26.448 1.00 24.56 ? 99 SER A CB 1 ATOM 712 O OG . SER A 1 99 ? 30.868 25.297 27.181 1.00 15.99 ? 99 SER A OG 1 ATOM 713 N N . VAL A 1 100 ? 35.169 25.945 27.438 1.00 25.77 ? 100 VAL A N 1 ATOM 714 C CA . VAL A 1 100 ? 36.539 25.871 26.997 1.00 20.03 ? 100 VAL A CA 1 ATOM 715 C C . VAL A 1 100 ? 37.182 24.452 27.031 1.00 28.68 ? 100 VAL A C 1 ATOM 716 O O . VAL A 1 100 ? 36.805 23.562 27.822 1.00 25.87 ? 100 VAL A O 1 ATOM 717 C CB . VAL A 1 100 ? 37.334 26.982 27.693 1.00 21.89 ? 100 VAL A CB 1 ATOM 718 C CG1 . VAL A 1 100 ? 37.463 26.760 29.210 1.00 17.08 ? 100 VAL A CG1 1 ATOM 719 C CG2 . VAL A 1 100 ? 38.685 27.136 27.043 1.00 31.98 ? 100 VAL A CG2 1 ATOM 720 N N . VAL A 1 101 ? 38.162 24.230 26.120 1.00 21.07 ? 101 VAL A N 1 ATOM 721 C CA . VAL A 1 101 ? 38.914 23.007 26.066 1.00 8.33 ? 101 VAL A CA 1 ATOM 722 C C . VAL A 1 101 ? 40.370 23.335 26.319 1.00 10.13 ? 101 VAL A C 1 ATOM 723 O O . VAL A 1 101 ? 41.012 23.940 25.481 1.00 25.64 ? 101 VAL A O 1 ATOM 724 C CB . VAL A 1 101 ? 38.751 22.086 24.878 1.00 11.18 ? 101 VAL A CB 1 ATOM 725 C CG1 . VAL A 1 101 ? 39.853 20.994 25.014 1.00 9.93 ? 101 VAL A CG1 1 ATOM 726 C CG2 . VAL A 1 101 ? 37.367 21.419 24.959 1.00 9.84 ? 101 VAL A CG2 1 ATOM 727 N N . GLY A 1 102 ? 40.910 22.924 27.469 1.00 19.10 ? 102 GLY A N 1 ATOM 728 C CA . GLY A 1 102 ? 42.298 23.229 27.838 1.00 13.83 ? 102 GLY A CA 1 ATOM 729 C C . GLY A 1 102 ? 43.255 22.190 27.349 1.00 19.32 ? 102 GLY A C 1 ATOM 730 O O . GLY A 1 102 ? 42.890 20.996 27.258 1.00 19.95 ? 102 GLY A O 1 ATOM 731 N N . LEU A 1 103 ? 44.470 22.663 27.027 1.00 15.85 ? 103 LEU A N 1 ATOM 732 C CA . LEU A 1 103 ? 45.519 21.777 26.543 1.00 14.35 ? 103 LEU A CA 1 ATOM 733 C C . LEU A 1 103 ? 46.889 22.346 26.823 1.00 12.61 ? 103 LEU A C 1 ATOM 734 O O . LEU A 1 103 ? 47.009 23.487 27.261 1.00 22.77 ? 103 LEU A O 1 ATOM 735 C CB . LEU A 1 103 ? 45.408 21.437 25.036 1.00 19.32 ? 103 LEU A CB 1 ATOM 736 C CG . LEU A 1 103 ? 45.160 22.668 24.145 1.00 19.38 ? 103 LEU A CG 1 ATOM 737 C CD1 . LEU A 1 103 ? 46.402 23.533 24.000 1.00 26.92 ? 103 LEU A CD1 1 ATOM 738 C CD2 . LEU A 1 103 ? 44.774 22.127 22.795 1.00 11.97 ? 103 LEU A CD2 1 ATOM 739 N N . LEU A 1 104 ? 47.888 21.518 26.546 1.00 21.83 ? 104 LEU A N 1 ATOM 740 C CA . LEU A 1 104 ? 49.310 21.793 26.720 1.00 23.41 ? 104 LEU A CA 1 ATOM 741 C C . LEU A 1 104 ? 49.987 21.930 25.369 1.00 15.71 ? 104 LEU A C 1 ATOM 742 O O . LEU A 1 104 ? 49.418 21.551 24.357 1.00 17.24 ? 104 LEU A O 1 ATOM 743 C CB . LEU A 1 104 ? 50.040 20.725 27.576 1.00 12.74 ? 104 LEU A CB 1 ATOM 744 C CG . LEU A 1 104 ? 49.493 20.555 29.007 1.00 16.88 ? 104 LEU A CG 1 ATOM 745 C CD1 . LEU A 1 104 ? 50.286 19.456 29.743 1.00 17.67 ? 104 LEU A CD1 1 ATOM 746 C CD2 . LEU A 1 104 ? 49.596 21.856 29.784 1.00 11.93 ? 104 LEU A CD2 1 ATOM 747 N N . GLY A 1 105 ? 51.197 22.449 25.331 1.00 17.96 ? 105 GLY A N 1 ATOM 748 C CA . GLY A 1 105 ? 51.796 22.589 24.049 1.00 16.86 ? 105 GLY A CA 1 ATOM 749 C C . GLY A 1 105 ? 53.165 22.084 23.956 1.00 8.36 ? 105 GLY A C 1 ATOM 750 O O . GLY A 1 105 ? 53.435 20.909 24.185 1.00 19.56 ? 105 GLY A O 1 ATOM 751 N N . THR A 1 106 ? 54.056 23.003 23.602 1.00 18.57 ? 106 THR A N 1 ATOM 752 C CA . THR A 1 106 ? 55.429 22.627 23.451 1.00 17.24 ? 106 THR A CA 1 ATOM 753 C C . THR A 1 106 ? 56.034 22.019 24.714 1.00 26.73 ? 106 THR A C 1 ATOM 754 O O . THR A 1 106 ? 56.630 20.949 24.705 1.00 27.01 ? 106 THR A O 1 ATOM 755 C CB . THR A 1 106 ? 56.277 23.837 23.061 1.00 40.76 ? 106 THR A CB 1 ATOM 756 O OG1 . THR A 1 106 ? 55.615 24.479 22.022 1.00 27.84 ? 106 THR A OG1 1 ATOM 757 C CG2 . THR A 1 106 ? 57.660 23.388 22.610 1.00 27.28 ? 106 THR A CG2 1 ATOM 758 N N . ASP A 1 107 ? 55.898 22.740 25.797 1.00 20.85 ? 107 ASP A N 1 ATOM 759 C CA . ASP A 1 107 ? 56.503 22.334 27.044 1.00 15.49 ? 107 ASP A CA 1 ATOM 760 C C . ASP A 1 107 ? 55.649 21.450 27.887 1.00 31.19 ? 107 ASP A C 1 ATOM 761 O O . ASP A 1 107 ? 54.638 21.855 28.446 1.00 29.25 ? 107 ASP A O 1 ATOM 762 C CB . ASP A 1 107 ? 56.838 23.585 27.881 1.00 8.05 ? 107 ASP A CB 1 ATOM 763 C CG . ASP A 1 107 ? 57.396 23.299 29.257 1.00 27.75 ? 107 ASP A CG 1 ATOM 764 O OD1 . ASP A 1 107 ? 57.679 22.203 29.691 1.00 21.52 ? 107 ASP A OD1 1 ATOM 765 O OD2 . ASP A 1 107 ? 57.566 24.391 29.929 1.00 23.73 ? 107 ASP A OD2 1 ATOM 766 N N . SER A 1 108 ? 56.122 20.229 27.991 1.00 15.70 ? 108 SER A N 1 ATOM 767 C CA . SER A 1 108 ? 55.501 19.241 28.831 1.00 21.49 ? 108 SER A CA 1 ATOM 768 C C . SER A 1 108 ? 56.528 18.794 29.870 1.00 11.46 ? 108 SER A C 1 ATOM 769 O O . SER A 1 108 ? 56.509 17.667 30.284 1.00 20.71 ? 108 SER A O 1 ATOM 770 C CB . SER A 1 108 ? 54.852 18.021 28.117 1.00 14.06 ? 108 SER A CB 1 ATOM 771 O OG . SER A 1 108 ? 55.742 17.445 27.170 1.00 31.60 ? 108 SER A OG 1 ATOM 772 N N . ILE A 1 109 ? 57.389 19.691 30.291 1.00 21.69 ? 109 ILE A N 1 ATOM 773 C CA . ILE A 1 109 ? 58.395 19.397 31.311 1.00 21.63 ? 109 ILE A CA 1 ATOM 774 C C . ILE A 1 109 ? 58.128 20.224 32.552 1.00 21.47 ? 109 ILE A C 1 ATOM 775 O O . ILE A 1 109 ? 58.258 19.754 33.676 1.00 17.38 ? 109 ILE A O 1 ATOM 776 C CB . ILE A 1 109 ? 59.812 19.635 30.798 1.00 20.08 ? 109 ILE A CB 1 ATOM 777 C CG1 . ILE A 1 109 ? 60.030 18.762 29.543 1.00 30.69 ? 109 ILE A CG1 1 ATOM 778 C CG2 . ILE A 1 109 ? 60.781 19.385 31.945 1.00 9.30 ? 109 ILE A CG2 1 ATOM 779 C CD1 . ILE A 1 109 ? 60.939 17.534 29.648 1.00 31.42 ? 109 ILE A CD1 1 ATOM 780 N N . SER A 1 110 ? 57.743 21.476 32.323 1.00 9.75 ? 110 SER A N 1 ATOM 781 C CA . SER A 1 110 ? 57.438 22.347 33.418 1.00 17.47 ? 110 SER A CA 1 ATOM 782 C C . SER A 1 110 ? 55.952 22.440 33.585 1.00 19.57 ? 110 SER A C 1 ATOM 783 O O . SER A 1 110 ? 55.488 23.070 34.521 1.00 25.75 ? 110 SER A O 1 ATOM 784 C CB . SER A 1 110 ? 58.057 23.732 33.331 1.00 16.82 ? 110 SER A CB 1 ATOM 785 O OG . SER A 1 110 ? 57.278 24.617 32.511 1.00 21.93 ? 110 SER A OG 1 ATOM 786 N N . ARG A 1 111 ? 55.245 21.792 32.642 1.00 16.63 ? 111 ARG A N 1 ATOM 787 C CA . ARG A 1 111 ? 53.788 21.757 32.590 1.00 23.98 ? 111 ARG A CA 1 ATOM 788 C C . ARG A 1 111 ? 53.300 20.319 32.652 1.00 22.92 ? 111 ARG A C 1 ATOM 789 O O . ARG A 1 111 ? 53.875 19.437 32.033 1.00 19.83 ? 111 ARG A O 1 ATOM 790 C CB . ARG A 1 111 ? 53.229 22.499 31.387 1.00 18.38 ? 111 ARG A CB 1 ATOM 791 C CG . ARG A 1 111 ? 53.864 23.870 31.160 1.00 22.58 ? 111 ARG A CG 1 ATOM 792 C CD . ARG A 1 111 ? 53.301 24.959 32.050 1.00 10.00 ? 111 ARG A CD 1 ATOM 793 N NE . ARG A 1 111 ? 53.627 26.291 31.545 1.00 29.07 ? 111 ARG A NE 1 ATOM 794 C CZ . ARG A 1 111 ? 53.320 27.426 32.190 1.00 18.46 ? 111 ARG A CZ 1 ATOM 795 N NH1 . ARG A 1 111 ? 52.706 27.428 33.361 1.00 18.26 ? 111 ARG A NH1 1 ATOM 796 N NH2 . ARG A 1 111 ? 53.674 28.593 31.673 1.00 26.94 ? 111 ARG A NH2 1 ATOM 797 N N . HIS A 1 112 ? 52.252 20.096 33.448 1.00 26.47 ? 112 HIS A N 1 ATOM 798 C CA . HIS A 1 112 ? 51.732 18.768 33.671 1.00 18.13 ? 112 HIS A CA 1 ATOM 799 C C . HIS A 1 112 ? 50.218 18.688 33.562 1.00 19.23 ? 112 HIS A C 1 ATOM 800 O O . HIS A 1 112 ? 49.465 19.608 33.898 1.00 19.55 ? 112 HIS A O 1 ATOM 801 C CB . HIS A 1 112 ? 52.216 18.262 35.059 1.00 9.36 ? 112 HIS A CB 1 ATOM 802 C CG . HIS A 1 112 ? 53.674 18.586 35.302 1.00 15.77 ? 112 HIS A CG 1 ATOM 803 N ND1 . HIS A 1 112 ? 54.648 17.580 35.455 1.00 20.04 ? 112 HIS A ND1 1 ATOM 804 C CD2 . HIS A 1 112 ? 54.319 19.790 35.409 1.00 17.93 ? 112 HIS A CD2 1 ATOM 805 C CE1 . HIS A 1 112 ? 55.836 18.170 35.612 1.00 17.61 ? 112 HIS A CE1 1 ATOM 806 N NE2 . HIS A 1 112 ? 55.677 19.510 35.558 1.00 24.99 ? 112 HIS A NE2 1 ATOM 807 N N . PRO A 1 113 ? 49.764 17.544 33.083 1.00 16.53 ? 113 PRO A N 1 ATOM 808 C CA . PRO A 1 113 ? 48.348 17.322 32.911 1.00 13.80 ? 113 PRO A CA 1 ATOM 809 C C . PRO A 1 113 ? 47.588 17.393 34.224 1.00 18.67 ? 113 PRO A C 1 ATOM 810 O O . PRO A 1 113 ? 46.451 17.801 34.255 1.00 24.87 ? 113 PRO A O 1 ATOM 811 C CB . PRO A 1 113 ? 48.198 15.964 32.226 1.00 15.22 ? 113 PRO A CB 1 ATOM 812 C CG . PRO A 1 113 ? 49.586 15.472 31.874 1.00 18.38 ? 113 PRO A CG 1 ATOM 813 C CD . PRO A 1 113 ? 50.577 16.425 32.511 1.00 13.94 ? 113 PRO A CD 1 ATOM 814 N N . GLU A 1 114 ? 48.235 17.016 35.317 1.00 12.93 ? 114 GLU A N 1 ATOM 815 C CA . GLU A 1 114 ? 47.581 17.101 36.584 1.00 18.86 ? 114 GLU A CA 1 ATOM 816 C C . GLU A 1 114 ? 47.310 18.531 36.901 1.00 14.08 ? 114 GLU A C 1 ATOM 817 O O . GLU A 1 114 ? 46.291 18.835 37.486 1.00 13.65 ? 114 GLU A O 1 ATOM 818 C CB . GLU A 1 114 ? 48.411 16.502 37.720 1.00 23.88 ? 114 GLU A CB 1 ATOM 819 C CG . GLU A 1 114 ? 48.637 14.986 37.548 1.00 6.56 ? 114 GLU A CG 1 ATOM 820 C CD . GLU A 1 114 ? 49.709 14.675 36.558 1.00 33.07 ? 114 GLU A CD 1 ATOM 821 O OE1 . GLU A 1 114 ? 50.297 15.536 35.907 1.00 22.73 ? 114 GLU A OE1 1 ATOM 822 O OE2 . GLU A 1 114 ? 49.933 13.367 36.541 1.00 39.37 ? 114 GLU A OE2 1 ATOM 823 N N . SER A 1 115 ? 48.222 19.409 36.514 1.00 17.19 ? 115 SER A N 1 ATOM 824 C CA . SER A 1 115 ? 47.999 20.818 36.806 1.00 10.65 ? 115 SER A CA 1 ATOM 825 C C . SER A 1 115 ? 46.816 21.300 35.979 1.00 9.72 ? 115 SER A C 1 ATOM 826 O O . SER A 1 115 ? 45.877 21.955 36.435 1.00 14.75 ? 115 SER A O 1 ATOM 827 C CB . SER A 1 115 ? 49.254 21.613 36.514 1.00 21.13 ? 115 SER A CB 1 ATOM 828 O OG . SER A 1 115 ? 50.390 21.002 37.118 1.00 17.77 ? 115 SER A OG 1 ATOM 829 N N . LEU A 1 116 ? 46.854 20.908 34.703 1.00 14.37 ? 116 LEU A N 1 ATOM 830 C CA . LEU A 1 116 ? 45.825 21.293 33.778 1.00 11.87 ? 116 LEU A CA 1 ATOM 831 C C . LEU A 1 116 ? 44.473 20.793 34.274 1.00 20.29 ? 116 LEU A C 1 ATOM 832 O O . LEU A 1 116 ? 43.433 21.482 34.220 1.00 11.15 ? 116 LEU A O 1 ATOM 833 C CB . LEU A 1 116 ? 46.240 20.896 32.330 1.00 13.82 ? 116 LEU A CB 1 ATOM 834 C CG . LEU A 1 116 ? 45.227 21.240 31.219 1.00 13.04 ? 116 LEU A CG 1 ATOM 835 C CD1 . LEU A 1 116 ? 45.029 22.732 31.070 1.00 17.59 ? 116 LEU A CD1 1 ATOM 836 C CD2 . LEU A 1 116 ? 45.667 20.655 29.882 1.00 20.59 ? 116 LEU A CD2 1 ATOM 837 N N . LEU A 1 117 ? 44.479 19.572 34.756 1.00 16.50 ? 117 LEU A N 1 ATOM 838 C CA . LEU A 1 117 ? 43.271 18.973 35.234 1.00 16.36 ? 117 LEU A CA 1 ATOM 839 C C . LEU A 1 117 ? 42.679 19.750 36.350 1.00 17.08 ? 117 LEU A C 1 ATOM 840 O O . LEU A 1 117 ? 41.479 19.987 36.390 1.00 17.71 ? 117 LEU A O 1 ATOM 841 C CB . LEU A 1 117 ? 43.422 17.494 35.624 1.00 17.74 ? 117 LEU A CB 1 ATOM 842 C CG . LEU A 1 117 ? 42.160 16.949 36.312 1.00 22.06 ? 117 LEU A CG 1 ATOM 843 C CD1 . LEU A 1 117 ? 40.934 16.886 35.405 1.00 5.07 ? 117 LEU A CD1 1 ATOM 844 C CD2 . LEU A 1 117 ? 42.440 15.595 36.937 1.00 7.93 ? 117 LEU A CD2 1 ATOM 845 N N . ALA A 1 118 ? 43.533 20.148 37.286 1.00 16.07 ? 118 ALA A N 1 ATOM 846 C CA . ALA A 1 118 ? 43.030 20.931 38.396 1.00 17.08 ? 118 ALA A CA 1 ATOM 847 C C . ALA A 1 118 ? 42.481 22.279 37.946 1.00 15.79 ? 118 ALA A C 1 ATOM 848 O O . ALA A 1 118 ? 41.489 22.831 38.423 1.00 19.26 ? 118 ALA A O 1 ATOM 849 C CB . ALA A 1 118 ? 44.172 21.173 39.376 1.00 18.64 ? 118 ALA A CB 1 ATOM 850 N N . LYS A 1 119 ? 43.171 22.886 37.027 1.00 14.34 ? 119 LYS A N 1 ATOM 851 C CA . LYS A 1 119 ? 42.729 24.204 36.622 1.00 9.65 ? 119 LYS A CA 1 ATOM 852 C C . LYS A 1 119 ? 41.347 24.164 35.964 1.00 13.67 ? 119 LYS A C 1 ATOM 853 O O . LYS A 1 119 ? 40.471 25.030 36.125 1.00 15.84 ? 119 LYS A O 1 ATOM 854 C CB . LYS A 1 119 ? 43.814 24.803 35.740 1.00 21.83 ? 119 LYS A CB 1 ATOM 855 C CG . LYS A 1 119 ? 43.351 26.096 35.092 1.00 28.04 ? 119 LYS A CG 1 ATOM 856 C CD . LYS A 1 119 ? 43.254 27.264 36.084 1.00 21.84 ? 119 LYS A CD 1 ATOM 857 C CE . LYS A 1 119 ? 43.007 28.613 35.385 1.00 10.52 ? 119 LYS A CE 1 ATOM 858 N NZ . LYS A 1 119 ? 42.885 29.744 36.315 1.00 22.16 ? 119 LYS A NZ 1 ATOM 859 N N . THR A 1 120 ? 41.161 23.109 35.202 1.00 10.68 ? 120 THR A N 1 ATOM 860 C CA . THR A 1 120 ? 39.900 22.816 34.495 1.00 20.47 ? 120 THR A CA 1 ATOM 861 C C . THR A 1 120 ? 38.761 22.667 35.535 1.00 16.81 ? 120 THR A C 1 ATOM 862 O O . THR A 1 120 ? 37.649 23.204 35.429 1.00 28.85 ? 120 THR A O 1 ATOM 863 C CB . THR A 1 120 ? 40.123 21.510 33.654 1.00 26.60 ? 120 THR A CB 1 ATOM 864 O OG1 . THR A 1 120 ? 41.060 21.753 32.642 1.00 22.16 ? 120 THR A OG1 1 ATOM 865 C CG2 . THR A 1 120 ? 38.877 20.977 32.996 1.00 7.72 ? 120 THR A CG2 1 ATOM 866 N N . ARG A 1 121 ? 38.993 21.910 36.605 1.00 19.27 ? 121 ARG A N 1 ATOM 867 C CA . ARG A 1 121 ? 37.904 21.788 37.577 1.00 20.69 ? 121 ARG A CA 1 ATOM 868 C C . ARG A 1 121 ? 37.599 23.104 38.268 1.00 18.83 ? 121 ARG A C 1 ATOM 869 O O . ARG A 1 121 ? 36.472 23.428 38.607 1.00 24.54 ? 121 ARG A O 1 ATOM 870 C CB . ARG A 1 121 ? 38.279 20.760 38.623 1.00 15.27 ? 121 ARG A CB 1 ATOM 871 C CG . ARG A 1 121 ? 38.721 19.465 37.932 1.00 29.74 ? 121 ARG A CG 1 ATOM 872 C CD . ARG A 1 121 ? 38.700 18.236 38.853 1.00 22.75 ? 121 ARG A CD 1 ATOM 873 N NE . ARG A 1 121 ? 38.321 16.963 38.202 1.00 36.92 ? 121 ARG A NE 1 ATOM 874 C CZ . ARG A 1 121 ? 38.906 15.794 38.440 1.00 22.03 ? 121 ARG A CZ 1 ATOM 875 N NH1 . ARG A 1 121 ? 39.901 15.677 39.314 1.00 21.81 ? 121 ARG A NH1 1 ATOM 876 N NH2 . ARG A 1 121 ? 38.446 14.725 37.808 1.00 17.22 ? 121 ARG A NH2 1 ATOM 877 N N . ALA A 1 122 ? 38.658 23.860 38.522 1.00 17.43 ? 122 ALA A N 1 ATOM 878 C CA . ALA A 1 122 ? 38.446 25.123 39.196 1.00 16.34 ? 122 ALA A CA 1 ATOM 879 C C . ALA A 1 122 ? 37.493 26.013 38.408 1.00 22.23 ? 122 ALA A C 1 ATOM 880 O O . ALA A 1 122 ? 36.632 26.686 38.996 1.00 27.42 ? 122 ALA A O 1 ATOM 881 C CB . ALA A 1 122 ? 39.767 25.843 39.476 1.00 10.21 ? 122 ALA A CB 1 ATOM 882 N N . LEU A 1 123 ? 37.663 25.991 37.065 1.00 24.01 ? 123 LEU A N 1 ATOM 883 C CA . LEU A 1 123 ? 36.838 26.774 36.117 1.00 16.71 ? 123 LEU A CA 1 ATOM 884 C C . LEU A 1 123 ? 35.397 26.340 36.112 1.00 18.85 ? 123 LEU A C 1 ATOM 885 O O . LEU A 1 123 ? 34.489 27.170 36.078 1.00 14.44 ? 123 LEU A O 1 ATOM 886 C CB . LEU A 1 123 ? 37.426 26.811 34.718 1.00 21.64 ? 123 LEU A CB 1 ATOM 887 C CG . LEU A 1 123 ? 38.715 27.633 34.680 1.00 18.38 ? 123 LEU A CG 1 ATOM 888 C CD1 . LEU A 1 123 ? 39.336 27.489 33.284 1.00 12.81 ? 123 LEU A CD1 1 ATOM 889 C CD2 . LEU A 1 123 ? 38.424 29.100 34.969 1.00 18.10 ? 123 LEU A CD2 1 ATOM 890 N N . ASN A 1 124 ? 35.207 25.025 36.225 1.00 19.27 ? 124 ASN A N 1 ATOM 891 C CA . ASN A 1 124 ? 33.859 24.563 36.289 1.00 21.72 ? 124 ASN A CA 1 ATOM 892 C C . ASN A 1 124 ? 33.269 25.061 37.580 1.00 31.87 ? 124 ASN A C 1 ATOM 893 O O . ASN A 1 124 ? 32.120 25.504 37.634 1.00 26.86 ? 124 ASN A O 1 ATOM 894 C CB . ASN A 1 124 ? 33.792 23.035 36.302 1.00 14.00 ? 124 ASN A CB 1 ATOM 895 C CG . ASN A 1 124 ? 34.003 22.525 34.902 1.00 35.02 ? 124 ASN A CG 1 ATOM 896 O OD1 . ASN A 1 124 ? 33.350 22.954 33.945 1.00 40.42 ? 124 ASN A OD1 1 ATOM 897 N ND2 . ASN A 1 124 ? 34.979 21.660 34.780 1.00 23.27 ? 124 ASN A ND2 1 ATOM 898 N N . GLU A 1 125 ? 34.066 24.937 38.643 1.00 25.47 ? 125 GLU A N 1 ATOM 899 C CA . GLU A 1 125 ? 33.607 25.339 39.941 1.00 14.02 ? 125 GLU A CA 1 ATOM 900 C C . GLU A 1 125 ? 33.249 26.824 39.961 1.00 28.43 ? 125 GLU A C 1 ATOM 901 O O . GLU A 1 125 ? 32.274 27.307 40.555 1.00 29.60 ? 125 GLU A O 1 ATOM 902 C CB . GLU A 1 125 ? 34.710 25.038 40.966 1.00 21.34 ? 125 GLU A CB 1 ATOM 903 C CG . GLU A 1 125 ? 34.177 24.205 42.132 1.00 55.37 ? 125 GLU A CG 1 ATOM 904 C CD . GLU A 1 125 ? 35.273 23.836 43.073 1.00 45.87 ? 125 GLU A CD 1 ATOM 905 O OE1 . GLU A 1 125 ? 36.092 22.972 42.827 1.00 72.58 ? 125 GLU A OE1 1 ATOM 906 O OE2 . GLU A 1 125 ? 35.254 24.569 44.144 1.00 74.76 ? 125 GLU A OE2 1 ATOM 907 N N . GLU A 1 126 ? 34.073 27.586 39.278 1.00 26.58 ? 126 GLU A N 1 ATOM 908 C CA . GLU A 1 126 ? 33.821 29.008 39.226 1.00 24.62 ? 126 GLU A CA 1 ATOM 909 C C . GLU A 1 126 ? 32.630 29.423 38.363 1.00 37.24 ? 126 GLU A C 1 ATOM 910 O O . GLU A 1 126 ? 32.107 30.512 38.531 1.00 42.86 ? 126 GLU A O 1 ATOM 911 C CB . GLU A 1 126 ? 35.061 29.854 38.915 1.00 16.08 ? 126 GLU A CB 1 ATOM 912 C CG . GLU A 1 126 ? 36.057 29.912 40.078 1.00 28.94 ? 126 GLU A CG 1 ATOM 913 C CD . GLU A 1 126 ? 37.430 30.285 39.621 1.00 53.62 ? 126 GLU A CD 1 ATOM 914 O OE1 . GLU A 1 126 ? 37.824 30.094 38.487 1.00 33.72 ? 126 GLU A OE1 1 ATOM 915 O OE2 . GLU A 1 126 ? 38.148 30.836 40.563 1.00 47.22 ? 126 GLU A OE2 1 ATOM 916 N N . GLY A 1 127 ? 32.159 28.623 37.424 1.00 37.11 ? 127 GLY A N 1 ATOM 917 C CA . GLY A 1 127 ? 31.010 29.158 36.715 1.00 39.49 ? 127 GLY A CA 1 ATOM 918 C C . GLY A 1 127 ? 30.923 28.817 35.252 1.00 36.96 ? 127 GLY A C 1 ATOM 919 O O . GLY A 1 127 ? 29.864 28.914 34.639 1.00 35.64 ? 127 GLY A O 1 ATOM 920 N N . ILE A 1 128 ? 32.030 28.406 34.676 1.00 26.08 ? 128 ILE A N 1 ATOM 921 C CA . ILE A 1 128 ? 31.941 28.065 33.266 1.00 25.71 ? 128 ILE A CA 1 ATOM 922 C C . ILE A 1 128 ? 32.066 26.587 33.023 1.00 18.98 ? 128 ILE A C 1 ATOM 923 O O . ILE A 1 128 ? 31.975 25.789 33.946 1.00 20.79 ? 128 ILE A O 1 ATOM 924 C CB . ILE A 1 128 ? 32.867 28.860 32.382 1.00 29.66 ? 128 ILE A CB 1 ATOM 925 C CG1 . ILE A 1 128 ? 34.290 28.594 32.840 1.00 28.41 ? 128 ILE A CG1 1 ATOM 926 C CG2 . ILE A 1 128 ? 32.529 30.350 32.515 1.00 36.03 ? 128 ILE A CG2 1 ATOM 927 C CD1 . ILE A 1 128 ? 35.280 29.187 31.851 1.00 32.88 ? 128 ILE A CD1 1 ATOM 928 N N . SER A 1 129 ? 32.284 26.221 31.791 1.00 17.13 ? 129 SER A N 1 ATOM 929 C CA . SER A 1 129 ? 32.387 24.809 31.496 1.00 18.33 ? 129 SER A CA 1 ATOM 930 C C . SER A 1 129 ? 33.732 24.543 30.910 1.00 23.36 ? 129 SER A C 1 ATOM 931 O O . SER A 1 129 ? 34.154 25.270 29.995 1.00 21.29 ? 129 SER A O 1 ATOM 932 C CB . SER A 1 129 ? 31.262 24.387 30.585 1.00 24.15 ? 129 SER A CB 1 ATOM 933 O OG . SER A 1 129 ? 30.012 24.492 31.278 1.00 26.69 ? 129 SER A OG 1 ATOM 934 N N . ALA A 1 130 ? 34.412 23.514 31.442 1.00 15.82 ? 130 ALA A N 1 ATOM 935 C CA . ALA A 1 130 ? 35.776 23.231 30.972 1.00 13.96 ? 130 ALA A CA 1 ATOM 936 C C . ALA A 1 130 ? 36.146 21.766 30.893 1.00 13.74 ? 130 ALA A C 1 ATOM 937 O O . ALA A 1 130 ? 35.715 20.971 31.712 1.00 17.90 ? 130 ALA A O 1 ATOM 938 C CB . ALA A 1 130 ? 36.740 23.966 31.908 1.00 17.02 ? 130 ALA A CB 1 ATOM 939 N N . TRP A 1 131 ? 36.930 21.421 29.874 1.00 16.80 ? 131 TRP A N 1 ATOM 940 C CA . TRP A 1 131 ? 37.413 20.083 29.636 1.00 17.17 ? 131 TRP A CA 1 ATOM 941 C C . TRP A 1 131 ? 38.848 20.208 29.198 1.00 13.62 ? 131 TRP A C 1 ATOM 942 O O . TRP A 1 131 ? 39.348 21.306 29.002 1.00 18.57 ? 131 TRP A O 1 ATOM 943 C CB . TRP A 1 131 ? 36.657 19.371 28.483 1.00 15.97 ? 131 TRP A CB 1 ATOM 944 C CG . TRP A 1 131 ? 35.200 19.122 28.788 1.00 20.00 ? 131 TRP A CG 1 ATOM 945 C CD1 . TRP A 1 131 ? 34.656 18.010 29.343 1.00 23.61 ? 131 TRP A CD1 1 ATOM 946 C CD2 . TRP A 1 131 ? 34.097 20.051 28.571 1.00 26.10 ? 131 TRP A CD2 1 ATOM 947 N NE1 . TRP A 1 131 ? 33.295 18.188 29.518 1.00 21.98 ? 131 TRP A NE1 1 ATOM 948 C CE2 . TRP A 1 131 ? 32.919 19.425 29.048 1.00 25.26 ? 131 TRP A CE2 1 ATOM 949 C CE3 . TRP A 1 131 ? 34.018 21.323 27.978 1.00 28.90 ? 131 TRP A CE3 1 ATOM 950 C CZ2 . TRP A 1 131 ? 31.667 20.046 28.963 1.00 20.48 ? 131 TRP A CZ2 1 ATOM 951 C CZ3 . TRP A 1 131 ? 32.799 21.933 27.898 1.00 27.49 ? 131 TRP A CZ3 1 ATOM 952 C CH2 . TRP A 1 131 ? 31.637 21.300 28.395 1.00 26.18 ? 131 TRP A CH2 1 ATOM 953 N N . MET A 1 132 ? 39.497 19.076 29.021 1.00 8.62 ? 132 MET A N 1 ATOM 954 C CA . MET A 1 132 ? 40.852 19.140 28.545 1.00 13.71 ? 132 MET A CA 1 ATOM 955 C C . MET A 1 132 ? 41.193 17.923 27.705 1.00 7.20 ? 132 MET A C 1 ATOM 956 O O . MET A 1 132 ? 40.443 16.929 27.606 1.00 10.47 ? 132 MET A O 1 ATOM 957 C CB . MET A 1 132 ? 41.800 19.219 29.747 1.00 14.81 ? 132 MET A CB 1 ATOM 958 C CG . MET A 1 132 ? 41.893 17.858 30.430 1.00 25.01 ? 132 MET A CG 1 ATOM 959 S SD . MET A 1 132 ? 42.857 17.871 31.969 1.00 19.42 ? 132 MET A SD 1 ATOM 960 C CE . MET A 1 132 ? 44.367 17.104 31.333 1.00 15.56 ? 132 MET A CE 1 ATOM 961 N N . LEU A 1 133 ? 42.354 18.058 27.091 1.00 17.49 ? 133 LEU A N 1 ATOM 962 C CA . LEU A 1 133 ? 43.007 17.072 26.248 1.00 20.65 ? 133 LEU A CA 1 ATOM 963 C C . LEU A 1 133 ? 44.238 16.583 26.974 1.00 21.54 ? 133 LEU A C 1 ATOM 964 O O . LEU A 1 133 ? 44.939 17.377 27.563 1.00 23.96 ? 133 LEU A O 1 ATOM 965 C CB . LEU A 1 133 ? 43.489 17.663 24.908 1.00 18.83 ? 133 LEU A CB 1 ATOM 966 C CG . LEU A 1 133 ? 42.348 18.146 24.003 1.00 22.51 ? 133 LEU A CG 1 ATOM 967 C CD1 . LEU A 1 133 ? 42.910 18.761 22.712 1.00 15.87 ? 133 LEU A CD1 1 ATOM 968 C CD2 . LEU A 1 133 ? 41.476 16.953 23.664 1.00 18.16 ? 133 LEU A CD2 1 ATOM 969 N N . THR A 1 134 ? 44.500 15.283 26.921 1.00 22.04 ? 134 THR A N 1 ATOM 970 C CA . THR A 1 134 ? 45.668 14.773 27.556 1.00 15.20 ? 134 THR A CA 1 ATOM 971 C C . THR A 1 134 ? 46.811 14.874 26.533 1.00 27.50 ? 134 THR A C 1 ATOM 972 O O . THR A 1 134 ? 46.604 15.301 25.407 1.00 18.67 ? 134 THR A O 1 ATOM 973 C CB . THR A 1 134 ? 45.468 13.361 28.124 1.00 25.72 ? 134 THR A CB 1 ATOM 974 O OG1 . THR A 1 134 ? 46.624 12.963 28.848 1.00 27.06 ? 134 THR A OG1 1 ATOM 975 C CG2 . THR A 1 134 ? 45.185 12.341 27.008 1.00 19.12 ? 134 THR A CG2 1 ATOM 976 N N . GLY A 1 135 ? 48.021 14.513 26.909 1.00 13.94 ? 135 GLY A N 1 ATOM 977 C CA . GLY A 1 135 ? 49.144 14.653 25.993 1.00 13.16 ? 135 GLY A CA 1 ATOM 978 C C . GLY A 1 135 ? 49.631 16.099 25.883 1.00 23.93 ? 135 GLY A C 1 ATOM 979 O O . GLY A 1 135 ? 49.218 16.951 26.675 1.00 18.99 ? 135 GLY A O 1 ATOM 980 N N . ALA A 1 136 ? 50.507 16.335 24.878 1.00 20.47 ? 136 ALA A N 1 ATOM 981 C CA . ALA A 1 136 ? 51.117 17.612 24.520 1.00 22.51 ? 136 ALA A CA 1 ATOM 982 C C . ALA A 1 136 ? 51.840 17.441 23.177 1.00 23.69 ? 136 ALA A C 1 ATOM 983 O O . ALA A 1 136 ? 51.634 16.466 22.461 1.00 20.42 ? 136 ALA A O 1 ATOM 984 C CB . ALA A 1 136 ? 52.104 18.138 25.579 1.00 20.90 ? 136 ALA A CB 1 ATOM 985 N N . TYR A 1 137 ? 52.725 18.368 22.820 1.00 18.93 ? 137 TYR A N 1 ATOM 986 C CA . TYR A 1 137 ? 53.407 18.146 21.561 1.00 17.30 ? 137 TYR A CA 1 ATOM 987 C C . TYR A 1 137 ? 54.038 16.788 21.538 1.00 18.43 ? 137 TYR A C 1 ATOM 988 O O . TYR A 1 137 ? 53.996 16.096 20.524 1.00 22.48 ? 137 TYR A O 1 ATOM 989 C CB . TYR A 1 137 ? 54.561 19.117 21.294 1.00 33.25 ? 137 TYR A CB 1 ATOM 990 C CG . TYR A 1 137 ? 54.168 20.472 20.753 1.00 38.74 ? 137 TYR A CG 1 ATOM 991 C CD1 . TYR A 1 137 ? 52.896 21.017 20.943 1.00 28.76 ? 137 TYR A CD1 1 ATOM 992 C CD2 . TYR A 1 137 ? 55.113 21.191 20.015 1.00 31.31 ? 137 TYR A CD2 1 ATOM 993 C CE1 . TYR A 1 137 ? 52.566 22.266 20.409 1.00 22.72 ? 137 TYR A CE1 1 ATOM 994 C CE2 . TYR A 1 137 ? 54.812 22.446 19.488 1.00 20.99 ? 137 TYR A CE2 1 ATOM 995 C CZ . TYR A 1 137 ? 53.542 22.983 19.710 1.00 25.22 ? 137 TYR A CZ 1 ATOM 996 O OH . TYR A 1 137 ? 53.300 24.233 19.200 1.00 28.92 ? 137 TYR A OH 1 ATOM 997 N N . HIS A 1 138 ? 54.674 16.442 22.673 1.00 23.55 ? 138 HIS A N 1 ATOM 998 C CA . HIS A 1 138 ? 55.379 15.193 22.801 1.00 19.84 ? 138 HIS A CA 1 ATOM 999 C C . HIS A 1 138 ? 54.626 13.906 22.503 1.00 15.46 ? 138 HIS A C 1 ATOM 1000 O O . HIS A 1 138 ? 53.510 13.632 22.955 1.00 25.60 ? 138 HIS A O 1 ATOM 1001 C CB . HIS A 1 138 ? 56.114 15.103 24.119 1.00 30.69 ? 138 HIS A CB 1 ATOM 1002 C CG . HIS A 1 138 ? 57.179 14.050 24.120 1.00 35.99 ? 138 HIS A CG 1 ATOM 1003 N ND1 . HIS A 1 138 ? 56.895 12.717 24.396 1.00 40.51 ? 138 HIS A ND1 1 ATOM 1004 C CD2 . HIS A 1 138 ? 58.510 14.165 23.910 1.00 28.46 ? 138 HIS A CD2 1 ATOM 1005 C CE1 . HIS A 1 138 ? 58.036 12.067 24.360 1.00 27.93 ? 138 HIS A CE1 1 ATOM 1006 N NE2 . HIS A 1 138 ? 59.028 12.908 24.071 1.00 23.33 ? 138 HIS A NE2 1 ATOM 1007 N N . VAL A 1 139 ? 55.321 13.093 21.748 1.00 15.09 ? 139 VAL A N 1 ATOM 1008 C CA . VAL A 1 139 ? 54.856 11.771 21.359 1.00 22.38 ? 139 VAL A CA 1 ATOM 1009 C C . VAL A 1 139 ? 56.048 10.856 21.520 1.00 29.93 ? 139 VAL A C 1 ATOM 1010 O O . VAL A 1 139 ? 57.106 11.174 20.990 1.00 31.37 ? 139 VAL A O 1 ATOM 1011 C CB . VAL A 1 139 ? 54.353 11.666 19.916 1.00 33.11 ? 139 VAL A CB 1 ATOM 1012 C CG1 . VAL A 1 139 ? 53.754 10.270 19.662 1.00 29.75 ? 139 VAL A CG1 1 ATOM 1013 C CG2 . VAL A 1 139 ? 53.333 12.765 19.627 1.00 37.76 ? 139 VAL A CG2 1 ATOM 1014 N N . PRO A 1 140 ? 55.883 9.763 22.272 1.00 27.98 ? 140 PRO A N 1 ATOM 1015 C CA . PRO A 1 140 ? 54.635 9.400 22.935 1.00 32.27 ? 140 PRO A CA 1 ATOM 1016 C C . PRO A 1 140 ? 54.127 10.369 23.971 1.00 26.39 ? 140 PRO A C 1 ATOM 1017 O O . PRO A 1 140 ? 54.889 11.087 24.638 1.00 28.61 ? 140 PRO A O 1 ATOM 1018 C CB . PRO A 1 140 ? 54.873 8.074 23.636 1.00 31.27 ? 140 PRO A CB 1 ATOM 1019 C CG . PRO A 1 140 ? 56.257 7.600 23.242 1.00 27.55 ? 140 PRO A CG 1 ATOM 1020 C CD . PRO A 1 140 ? 56.866 8.650 22.337 1.00 20.96 ? 140 PRO A CD 1 ATOM 1021 N N . SER A 1 141 ? 52.805 10.342 24.111 1.00 21.99 ? 141 SER A N 1 ATOM 1022 C CA . SER A 1 141 ? 52.093 11.211 25.044 1.00 19.21 ? 141 SER A CA 1 ATOM 1023 C C . SER A 1 141 ? 52.490 11.126 26.505 1.00 27.58 ? 141 SER A C 1 ATOM 1024 O O . SER A 1 141 ? 52.686 10.041 27.013 1.00 16.92 ? 141 SER A O 1 ATOM 1025 C CB . SER A 1 141 ? 50.625 10.846 25.015 1.00 16.05 ? 141 SER A CB 1 ATOM 1026 O OG . SER A 1 141 ? 50.034 11.301 23.804 1.00 23.80 ? 141 SER A OG 1 ATOM 1027 N N . ARG A 1 142 ? 52.523 12.272 27.177 1.00 21.36 ? 142 ARG A N 1 ATOM 1028 C CA . ARG A 1 142 ? 52.747 12.306 28.609 1.00 22.77 ? 142 ARG A CA 1 ATOM 1029 C C . ARG A 1 142 ? 51.363 12.352 29.263 1.00 14.72 ? 142 ARG A C 1 ATOM 1030 O O . ARG A 1 142 ? 50.626 13.285 29.117 1.00 27.08 ? 142 ARG A O 1 ATOM 1031 C CB . ARG A 1 142 ? 53.684 13.441 28.993 1.00 42.58 ? 142 ARG A CB 1 ATOM 1032 C CG . ARG A 1 142 ? 55.072 13.113 28.448 1.00 37.26 ? 142 ARG A CG 1 ATOM 1033 C CD . ARG A 1 142 ? 56.023 14.277 28.352 1.00 59.86 ? 142 ARG A CD 1 ATOM 1034 N NE . ARG A 1 142 ? 57.378 13.853 28.011 1.00 26.90 ? 142 ARG A NE 1 ATOM 1035 C CZ . ARG A 1 142 ? 58.279 14.644 27.451 1.00 69.25 ? 142 ARG A CZ 1 ATOM 1036 N NH1 . ARG A 1 142 ? 58.001 15.912 27.145 1.00 30.55 ? 142 ARG A NH1 1 ATOM 1037 N NH2 . ARG A 1 142 ? 59.509 14.173 27.188 1.00 25.27 ? 142 ARG A NH2 1 ATOM 1038 N N . THR A 1 143 ? 50.948 11.302 29.949 1.00 26.70 ? 143 THR A N 1 ATOM 1039 C CA . THR A 1 143 ? 49.617 11.272 30.508 1.00 22.64 ? 143 THR A CA 1 ATOM 1040 C C . THR A 1 143 ? 49.557 11.264 32.021 1.00 18.51 ? 143 THR A C 1 ATOM 1041 O O . THR A 1 143 ? 50.527 11.149 32.737 1.00 20.99 ? 143 THR A O 1 ATOM 1042 C CB . THR A 1 143 ? 48.954 9.964 30.011 1.00 20.52 ? 143 THR A CB 1 ATOM 1043 O OG1 . THR A 1 143 ? 49.634 8.860 30.579 1.00 20.23 ? 143 THR A OG1 1 ATOM 1044 C CG2 . THR A 1 143 ? 49.095 9.846 28.505 1.00 12.17 ? 143 THR A CG2 1 ATOM 1045 N N . ILE A 1 144 ? 48.338 11.334 32.507 1.00 14.14 ? 144 ILE A N 1 ATOM 1046 C CA . ILE A 1 144 ? 48.084 11.278 33.920 1.00 17.60 ? 144 ILE A CA 1 ATOM 1047 C C . ILE A 1 144 ? 48.129 9.860 34.425 1.00 23.41 ? 144 ILE A C 1 ATOM 1048 O O . ILE A 1 144 ? 48.761 9.600 35.454 1.00 17.71 ? 144 ILE A O 1 ATOM 1049 C CB . ILE A 1 144 ? 46.696 11.804 34.218 1.00 26.30 ? 144 ILE A CB 1 ATOM 1050 C CG1 . ILE A 1 144 ? 46.567 13.265 33.826 1.00 18.95 ? 144 ILE A CG1 1 ATOM 1051 C CG2 . ILE A 1 144 ? 46.296 11.594 35.666 1.00 24.11 ? 144 ILE A CG2 1 ATOM 1052 C CD1 . ILE A 1 144 ? 45.101 13.656 33.811 1.00 11.70 ? 144 ILE A CD1 1 ATOM 1053 N N . THR A 1 145 ? 47.427 8.942 33.740 1.00 22.91 ? 145 THR A N 1 ATOM 1054 C CA . THR A 1 145 ? 47.378 7.570 34.284 1.00 23.82 ? 145 THR A CA 1 ATOM 1055 C C . THR A 1 145 ? 48.349 6.632 33.656 1.00 36.32 ? 145 THR A C 1 ATOM 1056 O O . THR A 1 145 ? 48.383 5.450 34.007 1.00 26.45 ? 145 THR A O 1 ATOM 1057 C CB . THR A 1 145 ? 46.017 6.899 34.144 1.00 19.30 ? 145 THR A CB 1 ATOM 1058 O OG1 . THR A 1 145 ? 45.857 6.618 32.774 1.00 24.89 ? 145 THR A OG1 1 ATOM 1059 C CG2 . THR A 1 145 ? 44.917 7.825 34.613 1.00 22.75 ? 145 THR A CG2 1 ATOM 1060 N N . GLY A 1 146 ? 49.116 7.156 32.720 1.00 29.55 ? 146 GLY A N 1 ATOM 1061 C CA . GLY A 1 146 ? 50.101 6.349 32.079 1.00 20.20 ? 146 GLY A CA 1 ATOM 1062 C C . GLY A 1 146 ? 49.679 5.758 30.759 1.00 32.44 ? 146 GLY A C 1 ATOM 1063 O O . GLY A 1 146 ? 50.469 5.144 30.068 1.00 29.06 ? 146 GLY A O 1 ATOM 1064 N N . SER A 1 147 ? 48.428 5.942 30.397 1.00 23.66 ? 147 SER A N 1 ATOM 1065 C CA . SER A 1 147 ? 47.952 5.426 29.151 1.00 17.28 ? 147 SER A CA 1 ATOM 1066 C C . SER A 1 147 ? 46.962 6.439 28.606 1.00 20.29 ? 147 SER A C 1 ATOM 1067 O O . SER A 1 147 ? 46.167 6.949 29.358 1.00 10.25 ? 147 SER A O 1 ATOM 1068 C CB . SER A 1 147 ? 47.223 4.116 29.440 1.00 11.05 ? 147 SER A CB 1 ATOM 1069 O OG . SER A 1 147 ? 46.294 3.752 28.448 1.00 34.78 ? 147 SER A OG 1 ATOM 1070 N N . VAL A 1 148 ? 47.015 6.705 27.310 1.00 21.74 ? 148 VAL A N 1 ATOM 1071 C CA . VAL A 1 148 ? 46.104 7.647 26.649 1.00 21.32 ? 148 VAL A CA 1 ATOM 1072 C C . VAL A 1 148 ? 44.692 7.133 26.741 1.00 26.00 ? 148 VAL A C 1 ATOM 1073 O O . VAL A 1 148 ? 43.746 7.865 27.020 1.00 25.07 ? 148 VAL A O 1 ATOM 1074 C CB . VAL A 1 148 ? 46.441 7.818 25.158 1.00 21.77 ? 148 VAL A CB 1 ATOM 1075 C CG1 . VAL A 1 148 ? 45.249 8.349 24.367 1.00 21.36 ? 148 VAL A CG1 1 ATOM 1076 C CG2 . VAL A 1 148 ? 47.610 8.791 24.991 1.00 17.15 ? 148 VAL A CG2 1 ATOM 1077 N N . GLU A 1 149 ? 44.561 5.835 26.464 1.00 26.08 ? 149 GLU A N 1 ATOM 1078 C CA . GLU A 1 149 ? 43.280 5.166 26.480 1.00 20.44 ? 149 GLU A CA 1 ATOM 1079 C C . GLU A 1 149 ? 42.638 5.294 27.862 1.00 17.83 ? 149 GLU A C 1 ATOM 1080 O O . GLU A 1 149 ? 41.462 5.670 28.012 1.00 18.95 ? 149 GLU A O 1 ATOM 1081 C CB . GLU A 1 149 ? 43.449 3.693 26.084 1.00 21.70 ? 149 GLU A CB 1 ATOM 1082 C CG . GLU A 1 149 ? 42.119 2.983 25.798 1.00 17.56 ? 149 GLU A CG 1 ATOM 1083 C CD . GLU A 1 149 ? 42.330 1.546 25.371 1.00 27.07 ? 149 GLU A CD 1 ATOM 1084 O OE1 . GLU A 1 149 ? 42.126 0.557 26.061 1.00 31.69 ? 149 GLU A OE1 1 ATOM 1085 O OE2 . GLU A 1 149 ? 42.793 1.489 24.151 1.00 32.39 ? 149 GLU A OE2 1 ATOM 1086 N N . LYS A 1 150 ? 43.431 4.984 28.875 1.00 7.57 ? 150 LYS A N 1 ATOM 1087 C CA . LYS A 1 150 ? 43.019 5.036 30.276 1.00 20.83 ? 150 LYS A CA 1 ATOM 1088 C C . LYS A 1 150 ? 42.625 6.424 30.708 1.00 14.24 ? 150 LYS A C 1 ATOM 1089 O O . LYS A 1 150 ? 41.604 6.588 31.391 1.00 24.41 ? 150 LYS A O 1 ATOM 1090 C CB . LYS A 1 150 ? 44.068 4.481 31.211 1.00 29.27 ? 150 LYS A CB 1 ATOM 1091 C CG . LYS A 1 150 ? 43.520 4.112 32.558 1.00 35.67 ? 150 LYS A CG 1 ATOM 1092 C CD . LYS A 1 150 ? 44.412 3.097 33.290 1.00 20.19 ? 150 LYS A CD 1 ATOM 1093 C CE . LYS A 1 150 ? 43.874 2.623 34.660 1.00 43.04 ? 150 LYS A CE 1 ATOM 1094 N NZ . LYS A 1 150 ? 44.912 2.434 35.704 1.00 39.20 ? 150 LYS A NZ 1 ATOM 1095 N N . ASP A 1 151 ? 43.424 7.416 30.284 1.00 13.43 ? 151 ASP A N 1 ATOM 1096 C CA . ASP A 1 151 ? 43.097 8.811 30.616 1.00 24.42 ? 151 ASP A CA 1 ATOM 1097 C C . ASP A 1 151 ? 41.778 9.239 29.997 1.00 20.33 ? 151 ASP A C 1 ATOM 1098 O O . ASP A 1 151 ? 40.910 9.788 30.680 1.00 22.54 ? 151 ASP A O 1 ATOM 1099 C CB . ASP A 1 151 ? 44.169 9.822 30.221 1.00 8.53 ? 151 ASP A CB 1 ATOM 1100 C CG . ASP A 1 151 ? 45.415 9.851 31.068 1.00 20.71 ? 151 ASP A CG 1 ATOM 1101 O OD1 . ASP A 1 151 ? 45.812 8.981 31.847 1.00 21.07 ? 151 ASP A OD1 1 ATOM 1102 O OD2 . ASP A 1 151 ? 46.019 10.988 30.884 1.00 20.29 ? 151 ASP A OD2 1 ATOM 1103 N N . VAL A 1 152 ? 41.605 8.939 28.705 1.00 21.95 ? 152 VAL A N 1 ATOM 1104 C CA . VAL A 1 152 ? 40.336 9.302 28.055 1.00 16.14 ? 152 VAL A CA 1 ATOM 1105 C C . VAL A 1 152 ? 39.202 8.504 28.660 1.00 17.21 ? 152 VAL A C 1 ATOM 1106 O O . VAL A 1 152 ? 38.117 8.983 28.879 1.00 18.84 ? 152 VAL A O 1 ATOM 1107 C CB . VAL A 1 152 ? 40.351 9.155 26.530 1.00 15.28 ? 152 VAL A CB 1 ATOM 1108 C CG1 . VAL A 1 152 ? 39.146 9.825 25.848 1.00 8.62 ? 152 VAL A CG1 1 ATOM 1109 C CG2 . VAL A 1 152 ? 41.613 9.810 25.976 1.00 9.54 ? 152 VAL A CG2 1 ATOM 1110 N N . ALA A 1 153 ? 39.459 7.264 29.016 1.00 10.74 ? 153 ALA A N 1 ATOM 1111 C CA . ALA A 1 153 ? 38.344 6.533 29.551 1.00 9.38 ? 153 ALA A CA 1 ATOM 1112 C C . ALA A 1 153 ? 37.960 6.870 30.962 1.00 20.80 ? 153 ALA A C 1 ATOM 1113 O O . ALA A 1 153 ? 36.786 6.871 31.299 1.00 26.05 ? 153 ALA A O 1 ATOM 1114 C CB . ALA A 1 153 ? 38.637 5.035 29.501 1.00 13.79 ? 153 ALA A CB 1 ATOM 1115 N N . ILE A 1 154 ? 38.943 7.082 31.813 1.00 11.37 ? 154 ILE A N 1 ATOM 1116 C CA . ILE A 1 154 ? 38.598 7.284 33.178 1.00 20.65 ? 154 ILE A CA 1 ATOM 1117 C C . ILE A 1 154 ? 38.737 8.645 33.766 1.00 17.16 ? 154 ILE A C 1 ATOM 1118 O O . ILE A 1 154 ? 38.280 8.836 34.853 1.00 18.19 ? 154 ILE A O 1 ATOM 1119 C CB . ILE A 1 154 ? 39.269 6.286 34.078 1.00 21.99 ? 154 ILE A CB 1 ATOM 1120 C CG1 . ILE A 1 154 ? 40.705 6.680 34.272 1.00 28.07 ? 154 ILE A CG1 1 ATOM 1121 C CG2 . ILE A 1 154 ? 39.171 4.878 33.488 1.00 20.31 ? 154 ILE A CG2 1 ATOM 1122 C CD1 . ILE A 1 154 ? 41.312 5.808 35.367 1.00 20.97 ? 154 ILE A CD1 1 ATOM 1123 N N . ILE A 1 155 ? 39.330 9.605 33.116 1.00 17.79 ? 155 ILE A N 1 ATOM 1124 C CA . ILE A 1 155 ? 39.345 10.875 33.835 1.00 12.70 ? 155 ILE A CA 1 ATOM 1125 C C . ILE A 1 155 ? 38.261 11.715 33.211 1.00 13.14 ? 155 ILE A C 1 ATOM 1126 O O . ILE A 1 155 ? 38.300 12.058 32.034 1.00 11.80 ? 155 ILE A O 1 ATOM 1127 C CB . ILE A 1 155 ? 40.694 11.556 33.811 1.00 25.20 ? 155 ILE A CB 1 ATOM 1128 C CG1 . ILE A 1 155 ? 41.635 10.725 34.672 1.00 18.18 ? 155 ILE A CG1 1 ATOM 1129 C CG2 . ILE A 1 155 ? 40.592 13.032 34.274 1.00 13.07 ? 155 ILE A CG2 1 ATOM 1130 C CD1 . ILE A 1 155 ? 42.909 10.370 33.928 1.00 55.57 ? 155 ILE A CD1 1 ATOM 1131 N N . ASP A 1 156 ? 37.272 11.968 34.020 1.00 8.10 ? 156 ASP A N 1 ATOM 1132 C CA . ASP A 1 156 ? 36.125 12.716 33.625 1.00 8.88 ? 156 ASP A CA 1 ATOM 1133 C C . ASP A 1 156 ? 36.319 13.923 32.750 1.00 17.43 ? 156 ASP A C 1 ATOM 1134 O O . ASP A 1 156 ? 35.490 14.101 31.875 1.00 22.38 ? 156 ASP A O 1 ATOM 1135 C CB . ASP A 1 156 ? 35.200 12.987 34.796 1.00 17.81 ? 156 ASP A CB 1 ATOM 1136 C CG . ASP A 1 156 ? 35.595 14.162 35.613 1.00 14.36 ? 156 ASP A CG 1 ATOM 1137 O OD1 . ASP A 1 156 ? 36.722 14.333 36.041 1.00 24.45 ? 156 ASP A OD1 1 ATOM 1138 O OD2 . ASP A 1 156 ? 34.557 14.948 35.832 1.00 37.88 ? 156 ASP A OD2 1 ATOM 1139 N N . ARG A 1 157 ? 37.359 14.754 32.953 1.00 18.54 ? 157 ARG A N 1 ATOM 1140 C CA . ARG A 1 157 ? 37.467 15.978 32.122 1.00 17.86 ? 157 ARG A CA 1 ATOM 1141 C C . ARG A 1 157 ? 38.212 15.819 30.833 1.00 15.24 ? 157 ARG A C 1 ATOM 1142 O O . ARG A 1 157 ? 38.262 16.765 30.015 1.00 27.08 ? 157 ARG A O 1 ATOM 1143 C CB . ARG A 1 157 ? 38.031 17.212 32.850 1.00 15.88 ? 157 ARG A CB 1 ATOM 1144 C CG . ARG A 1 157 ? 37.254 17.583 34.118 1.00 16.59 ? 157 ARG A CG 1 ATOM 1145 C CD . ARG A 1 157 ? 35.756 17.344 33.941 1.00 35.93 ? 157 ARG A CD 1 ATOM 1146 N NE . ARG A 1 157 ? 35.029 18.370 33.208 1.00 30.00 ? 157 ARG A NE 1 ATOM 1147 C CZ . ARG A 1 157 ? 33.720 18.307 32.955 1.00 49.22 ? 157 ARG A CZ 1 ATOM 1148 N NH1 . ARG A 1 157 ? 32.995 17.253 33.350 1.00 43.41 ? 157 ARG A NH1 1 ATOM 1149 N NH2 . ARG A 1 157 ? 33.129 19.297 32.275 1.00 55.81 ? 157 ARG A NH2 1 ATOM 1150 N N . VAL A 1 158 ? 38.862 14.661 30.675 1.00 20.59 ? 158 VAL A N 1 ATOM 1151 C CA . VAL A 1 158 ? 39.646 14.420 29.492 1.00 19.07 ? 158 VAL A CA 1 ATOM 1152 C C . VAL A 1 158 ? 38.756 13.937 28.359 1.00 33.68 ? 158 VAL A C 1 ATOM 1153 O O . VAL A 1 158 ? 38.033 12.934 28.501 1.00 22.67 ? 158 VAL A O 1 ATOM 1154 C CB . VAL A 1 158 ? 40.788 13.471 29.771 1.00 23.33 ? 158 VAL A CB 1 ATOM 1155 C CG1 . VAL A 1 158 ? 41.629 13.240 28.515 1.00 13.56 ? 158 VAL A CG1 1 ATOM 1156 C CG2 . VAL A 1 158 ? 41.601 14.106 30.863 1.00 10.26 ? 158 VAL A CG2 1 ATOM 1157 N N . ILE A 1 159 ? 38.806 14.687 27.241 1.00 23.19 ? 159 ILE A N 1 ATOM 1158 C CA . ILE A 1 159 ? 37.988 14.340 26.084 1.00 20.55 ? 159 ILE A CA 1 ATOM 1159 C C . ILE A 1 159 ? 38.760 13.806 24.895 1.00 13.93 ? 159 ILE A C 1 ATOM 1160 O O . ILE A 1 159 ? 38.176 13.372 23.905 1.00 20.02 ? 159 ILE A O 1 ATOM 1161 C CB . ILE A 1 159 ? 37.001 15.453 25.671 1.00 10.58 ? 159 ILE A CB 1 ATOM 1162 C CG1 . ILE A 1 159 ? 37.751 16.671 25.092 1.00 11.28 ? 159 ILE A CG1 1 ATOM 1163 C CG2 . ILE A 1 159 ? 36.126 15.855 26.848 1.00 30.52 ? 159 ILE A CG2 1 ATOM 1164 C CD1 . ILE A 1 159 ? 36.785 17.811 24.794 1.00 13.33 ? 159 ILE A CD1 1 ATOM 1165 N N . GLY A 1 160 ? 40.089 13.830 24.990 1.00 18.83 ? 160 GLY A N 1 ATOM 1166 C CA . GLY A 1 160 ? 40.878 13.325 23.876 1.00 8.19 ? 160 GLY A CA 1 ATOM 1167 C C . GLY A 1 160 ? 42.344 13.624 24.082 1.00 10.19 ? 160 GLY A C 1 ATOM 1168 O O . GLY A 1 160 ? 42.809 13.987 25.192 1.00 20.29 ? 160 GLY A O 1 ATOM 1169 N N . VAL A 1 161 ? 43.093 13.516 23.008 1.00 19.42 ? 161 VAL A N 1 ATOM 1170 C CA . VAL A 1 161 ? 44.525 13.739 23.168 1.00 18.57 ? 161 VAL A CA 1 ATOM 1171 C C . VAL A 1 161 ? 45.073 14.736 22.192 1.00 25.96 ? 161 VAL A C 1 ATOM 1172 O O . VAL A 1 161 ? 44.521 14.911 21.101 1.00 16.59 ? 161 VAL A O 1 ATOM 1173 C CB . VAL A 1 161 ? 45.250 12.413 23.039 1.00 21.61 ? 161 VAL A CB 1 ATOM 1174 C CG1 . VAL A 1 161 ? 45.161 12.029 21.562 1.00 18.14 ? 161 VAL A CG1 1 ATOM 1175 C CG2 . VAL A 1 161 ? 46.695 12.509 23.521 1.00 14.11 ? 161 VAL A CG2 1 HETATM 1176 N N . KCX A 1 162 ? 46.153 15.375 22.634 1.00 17.08 ? 162 KCX A N 1 HETATM 1177 C CA . KCX A 1 162 ? 46.831 16.366 21.841 1.00 18.84 ? 162 KCX A CA 1 HETATM 1178 C CB . KCX A 1 162 ? 46.913 17.675 22.637 1.00 21.51 ? 162 KCX A CB 1 HETATM 1179 C CG . KCX A 1 162 ? 48.050 18.593 22.191 1.00 32.82 ? 162 KCX A CG 1 HETATM 1180 C CD . KCX A 1 162 ? 47.554 19.719 21.317 1.00 37.31 ? 162 KCX A CD 1 HETATM 1181 C CE . KCX A 1 162 ? 48.674 20.470 20.650 1.00 53.58 ? 162 KCX A CE 1 HETATM 1182 N NZ . KCX A 1 162 ? 49.018 21.673 21.406 1.00 50.78 ? 162 KCX A NZ 1 HETATM 1183 C C . KCX A 1 162 ? 48.192 15.850 21.378 1.00 18.53 ? 162 KCX A C 1 HETATM 1184 O O . KCX A 1 162 ? 48.762 14.956 21.991 1.00 22.54 ? 162 KCX A O 1 HETATM 1185 C CX . KCX A 1 162 ? 48.661 22.900 20.691 1.00 42.21 ? 162 KCX A CX 1 HETATM 1186 O OQ1 . KCX A 1 162 ? 49.040 23.990 21.287 1.00 35.07 ? 162 KCX A OQ1 1 HETATM 1187 O OQ2 . KCX A 1 162 ? 48.189 22.869 19.566 1.00 71.52 ? 162 KCX A OQ2 1 ATOM 1188 N N . CYS A 1 163 ? 48.708 16.406 20.270 1.00 26.87 ? 163 CYS A N 1 ATOM 1189 C CA . CYS A 1 163 ? 50.013 16.059 19.709 1.00 16.08 ? 163 CYS A CA 1 ATOM 1190 C C . CYS A 1 163 ? 50.485 17.130 18.734 1.00 21.71 ? 163 CYS A C 1 ATOM 1191 O O . CYS A 1 163 ? 49.761 18.044 18.427 1.00 25.71 ? 163 CYS A O 1 ATOM 1192 C CB . CYS A 1 163 ? 50.090 14.661 19.065 1.00 25.39 ? 163 CYS A CB 1 ATOM 1193 S SG . CYS A 1 163 ? 49.402 14.565 17.380 1.00 28.41 ? 163 CYS A SG 1 ATOM 1194 N N . ALA A 1 164 ? 51.716 17.008 18.223 1.00 20.02 ? 164 ALA A N 1 ATOM 1195 C CA . ALA A 1 164 ? 52.229 17.937 17.230 1.00 10.91 ? 164 ALA A CA 1 ATOM 1196 C C . ALA A 1 164 ? 52.906 17.135 16.146 1.00 29.55 ? 164 ALA A C 1 ATOM 1197 O O . ALA A 1 164 ? 53.549 16.110 16.430 1.00 25.78 ? 164 ALA A O 1 ATOM 1198 C CB . ALA A 1 164 ? 53.211 18.953 17.808 1.00 12.01 ? 164 ALA A CB 1 ATOM 1199 N N . ILE A 1 165 ? 52.713 17.604 14.908 1.00 19.70 ? 165 ILE A N 1 ATOM 1200 C CA . ILE A 1 165 ? 53.298 17.049 13.699 1.00 18.92 ? 165 ILE A CA 1 ATOM 1201 C C . ILE A 1 165 ? 53.746 18.183 12.777 1.00 31.28 ? 165 ILE A C 1 ATOM 1202 O O . ILE A 1 165 ? 53.337 19.335 12.944 1.00 24.43 ? 165 ILE A O 1 ATOM 1203 C CB . ILE A 1 165 ? 52.350 16.114 12.990 1.00 24.19 ? 165 ILE A CB 1 ATOM 1204 C CG1 . ILE A 1 165 ? 50.941 16.691 12.848 1.00 22.44 ? 165 ILE A CG1 1 ATOM 1205 C CG2 . ILE A 1 165 ? 52.270 14.800 13.752 1.00 23.33 ? 165 ILE A CG2 1 ATOM 1206 C CD1 . ILE A 1 165 ? 50.386 16.382 11.452 1.00 32.24 ? 165 ILE A CD1 1 ATOM 1207 N N . SER A 1 166 ? 54.609 17.847 11.815 1.00 27.99 ? 166 SER A N 1 ATOM 1208 C CA . SER A 1 166 ? 55.140 18.770 10.816 1.00 25.25 ? 166 SER A CA 1 ATOM 1209 C C . SER A 1 166 ? 55.588 20.087 11.398 1.00 41.81 ? 166 SER A C 1 ATOM 1210 O O . SER A 1 166 ? 55.239 21.161 10.886 1.00 27.18 ? 166 SER A O 1 ATOM 1211 C CB . SER A 1 166 ? 54.133 18.996 9.690 1.00 20.47 ? 166 SER A CB 1 ATOM 1212 O OG . SER A 1 166 ? 53.681 17.750 9.172 1.00 30.15 ? 166 SER A OG 1 ATOM 1213 N N . ASP A 1 167 ? 56.383 19.970 12.458 1.00 22.87 ? 167 ASP A N 1 ATOM 1214 C CA . ASP A 1 167 ? 56.884 21.136 13.158 1.00 16.12 ? 167 ASP A CA 1 ATOM 1215 C C . ASP A 1 167 ? 58.326 20.909 13.656 1.00 28.87 ? 167 ASP A C 1 ATOM 1216 O O . ASP A 1 167 ? 58.745 19.800 14.027 1.00 26.21 ? 167 ASP A O 1 ATOM 1217 C CB . ASP A 1 167 ? 55.895 21.421 14.318 1.00 19.67 ? 167 ASP A CB 1 ATOM 1218 C CG . ASP A 1 167 ? 56.107 22.727 15.026 1.00 29.85 ? 167 ASP A CG 1 ATOM 1219 O OD1 . ASP A 1 167 ? 56.989 22.920 15.831 1.00 36.52 ? 167 ASP A OD1 1 ATOM 1220 O OD2 . ASP A 1 167 ? 55.222 23.629 14.694 1.00 41.59 ? 167 ASP A OD2 1 ATOM 1221 N N . HIS A 1 168 ? 59.124 21.968 13.669 1.00 31.14 ? 168 HIS A N 1 ATOM 1222 C CA . HIS A 1 168 ? 60.495 21.810 14.154 1.00 32.70 ? 168 HIS A CA 1 ATOM 1223 C C . HIS A 1 168 ? 60.537 21.640 15.691 1.00 30.65 ? 168 HIS A C 1 ATOM 1224 O O . HIS A 1 168 ? 61.605 21.579 16.299 1.00 41.32 ? 168 HIS A O 1 ATOM 1225 C CB . HIS A 1 168 ? 61.351 23.025 13.753 1.00 30.32 ? 168 HIS A CB 1 ATOM 1226 C CG . HIS A 1 168 ? 60.777 24.279 14.330 1.00 35.68 ? 168 HIS A CG 1 ATOM 1227 N ND1 . HIS A 1 168 ? 61.074 24.693 15.626 1.00 40.09 ? 168 HIS A ND1 1 ATOM 1228 C CD2 . HIS A 1 168 ? 59.917 25.170 13.780 1.00 32.66 ? 168 HIS A CD2 1 ATOM 1229 C CE1 . HIS A 1 168 ? 60.395 25.813 15.831 1.00 40.79 ? 168 HIS A CE1 1 ATOM 1230 N NE2 . HIS A 1 168 ? 59.678 26.121 14.748 1.00 38.75 ? 168 HIS A NE2 1 ATOM 1231 N N . ARG A 1 169 ? 59.357 21.596 16.323 1.00 28.40 ? 169 ARG A N 1 ATOM 1232 C CA . ARG A 1 169 ? 59.195 21.436 17.757 1.00 24.72 ? 169 ARG A CA 1 ATOM 1233 C C . ARG A 1 169 ? 58.587 20.087 18.095 1.00 25.54 ? 169 ARG A C 1 ATOM 1234 O O . ARG A 1 169 ? 58.311 19.810 19.261 1.00 30.92 ? 169 ARG A O 1 ATOM 1235 C CB . ARG A 1 169 ? 58.345 22.544 18.348 1.00 27.59 ? 169 ARG A CB 1 ATOM 1236 C CG . ARG A 1 169 ? 59.092 23.868 18.514 1.00 40.42 ? 169 ARG A CG 1 ATOM 1237 C CD . ARG A 1 169 ? 58.127 25.059 18.635 1.00 38.91 ? 169 ARG A CD 1 ATOM 1238 N NE . ARG A 1 169 ? 57.107 25.112 17.579 1.00 32.22 ? 169 ARG A NE 1 ATOM 1239 C CZ . ARG A 1 169 ? 55.971 25.808 17.670 1.00 68.41 ? 169 ARG A CZ 1 ATOM 1240 N NH1 . ARG A 1 169 ? 55.653 26.522 18.755 1.00 30.86 ? 169 ARG A NH1 1 ATOM 1241 N NH2 . ARG A 1 169 ? 55.120 25.789 16.654 1.00 46.92 ? 169 ARG A NH2 1 ATOM 1242 N N . SER A 1 170 ? 58.389 19.251 17.061 1.00 29.67 ? 170 SER A N 1 ATOM 1243 C CA . SER A 1 170 ? 57.799 17.922 17.212 1.00 34.87 ? 170 SER A CA 1 ATOM 1244 C C . SER A 1 170 ? 58.751 16.897 17.852 1.00 43.77 ? 170 SER A C 1 ATOM 1245 O O . SER A 1 170 ? 59.931 17.188 18.083 1.00 25.89 ? 170 SER A O 1 ATOM 1246 C CB . SER A 1 170 ? 57.115 17.384 15.960 1.00 26.38 ? 170 SER A CB 1 ATOM 1247 O OG . SER A 1 170 ? 58.076 16.881 15.039 1.00 55.01 ? 170 SER A OG 1 ATOM 1248 N N . ALA A 1 171 ? 58.200 15.713 18.173 1.00 41.02 ? 171 ALA A N 1 ATOM 1249 C CA . ALA A 1 171 ? 58.964 14.643 18.790 1.00 39.19 ? 171 ALA A CA 1 ATOM 1250 C C . ALA A 1 171 ? 59.491 13.654 17.741 1.00 34.49 ? 171 ALA A C 1 ATOM 1251 O O . ALA A 1 171 ? 60.118 12.650 18.062 1.00 20.64 ? 171 ALA A O 1 ATOM 1252 C CB . ALA A 1 171 ? 58.151 13.966 19.893 1.00 34.32 ? 171 ALA A CB 1 ATOM 1253 N N . ALA A 1 172 ? 59.233 13.962 16.459 1.00 31.22 ? 172 ALA A N 1 ATOM 1254 C CA . ALA A 1 172 ? 59.609 13.118 15.349 1.00 25.69 ? 172 ALA A CA 1 ATOM 1255 C C . ALA A 1 172 ? 58.895 11.759 15.376 1.00 26.42 ? 172 ALA A C 1 ATOM 1256 O O . ALA A 1 172 ? 59.475 10.707 15.017 1.00 30.45 ? 172 ALA A O 1 ATOM 1257 C CB . ALA A 1 172 ? 61.116 12.987 15.205 1.00 30.16 ? 172 ALA A CB 1 ATOM 1258 N N . PRO A 1 173 ? 57.620 11.783 15.806 1.00 26.85 ? 173 PRO A N 1 ATOM 1259 C CA . PRO A 1 173 ? 56.832 10.562 15.870 1.00 29.54 ? 173 PRO A CA 1 ATOM 1260 C C . PRO A 1 173 ? 56.802 9.881 14.534 1.00 36.51 ? 173 PRO A C 1 ATOM 1261 O O . PRO A 1 173 ? 56.845 10.521 13.494 1.00 24.98 ? 173 PRO A O 1 ATOM 1262 C CB . PRO A 1 173 ? 55.358 10.970 15.970 1.00 24.68 ? 173 PRO A CB 1 ATOM 1263 C CG . PRO A 1 173 ? 55.328 12.411 15.480 1.00 37.91 ? 173 PRO A CG 1 ATOM 1264 C CD . PRO A 1 173 ? 56.726 12.972 15.687 1.00 22.58 ? 173 PRO A CD 1 ATOM 1265 N N . ASP A 1 174 ? 56.667 8.580 14.585 1.00 39.22 ? 174 ASP A N 1 ATOM 1266 C CA . ASP A 1 174 ? 56.565 7.841 13.378 1.00 34.60 ? 174 ASP A CA 1 ATOM 1267 C C . ASP A 1 174 ? 55.103 7.506 13.236 1.00 32.77 ? 174 ASP A C 1 ATOM 1268 O O . ASP A 1 174 ? 54.303 7.935 14.049 1.00 33.22 ? 174 ASP A O 1 ATOM 1269 C CB . ASP A 1 174 ? 57.454 6.594 13.386 1.00 33.95 ? 174 ASP A CB 1 ATOM 1270 C CG . ASP A 1 174 ? 57.182 5.808 14.605 1.00 31.77 ? 174 ASP A CG 1 ATOM 1271 O OD1 . ASP A 1 174 ? 56.277 6.104 15.378 1.00 30.81 ? 174 ASP A OD1 1 ATOM 1272 O OD2 . ASP A 1 174 ? 57.971 4.751 14.698 1.00 46.90 ? 174 ASP A OD2 1 ATOM 1273 N N . VAL A 1 175 ? 54.747 6.766 12.211 1.00 39.41 ? 175 VAL A N 1 ATOM 1274 C CA . VAL A 1 175 ? 53.348 6.503 12.023 1.00 34.67 ? 175 VAL A CA 1 ATOM 1275 C C . VAL A 1 175 ? 52.741 5.590 13.067 1.00 28.91 ? 175 VAL A C 1 ATOM 1276 O O . VAL A 1 175 ? 51.591 5.774 13.516 1.00 37.51 ? 175 VAL A O 1 ATOM 1277 C CB . VAL A 1 175 ? 53.082 6.131 10.561 1.00 42.35 ? 175 VAL A CB 1 ATOM 1278 C CG1 . VAL A 1 175 ? 53.732 4.785 10.299 1.00 50.10 ? 175 VAL A CG1 1 ATOM 1279 C CG2 . VAL A 1 175 ? 51.600 6.067 10.228 1.00 37.94 ? 175 VAL A CG2 1 ATOM 1280 N N . TYR A 1 176 ? 53.519 4.595 13.476 1.00 24.72 ? 176 TYR A N 1 ATOM 1281 C CA . TYR A 1 176 ? 52.973 3.683 14.458 1.00 28.57 ? 176 TYR A CA 1 ATOM 1282 C C . TYR A 1 176 ? 52.573 4.437 15.708 1.00 26.34 ? 176 TYR A C 1 ATOM 1283 O O . TYR A 1 176 ? 51.497 4.255 16.295 1.00 18.46 ? 176 TYR A O 1 ATOM 1284 C CB . TYR A 1 176 ? 53.900 2.483 14.796 1.00 33.20 ? 176 TYR A CB 1 ATOM 1285 C CG . TYR A 1 176 ? 53.328 1.665 15.948 1.00 46.67 ? 176 TYR A CG 1 ATOM 1286 C CD1 . TYR A 1 176 ? 52.092 1.029 15.811 1.00 53.55 ? 176 TYR A CD1 1 ATOM 1287 C CD2 . TYR A 1 176 ? 53.980 1.574 17.184 1.00 52.25 ? 176 TYR A CD2 1 ATOM 1288 C CE1 . TYR A 1 176 ? 51.545 0.313 16.874 1.00 69.01 ? 176 TYR A CE1 1 ATOM 1289 C CE2 . TYR A 1 176 ? 53.446 0.871 18.266 1.00 47.19 ? 176 TYR A CE2 1 ATOM 1290 C CZ . TYR A 1 176 ? 52.226 0.222 18.086 1.00 50.43 ? 176 TYR A CZ 1 ATOM 1291 O OH . TYR A 1 176 ? 51.651 -0.501 19.078 1.00 41.99 ? 176 TYR A OH 1 ATOM 1292 N N . HIS A 1 177 ? 53.491 5.293 16.124 1.00 27.22 ? 177 HIS A N 1 ATOM 1293 C CA . HIS A 1 177 ? 53.236 6.048 17.301 1.00 16.84 ? 177 HIS A CA 1 ATOM 1294 C C . HIS A 1 177 ? 51.991 6.877 17.151 1.00 23.71 ? 177 HIS A C 1 ATOM 1295 O O . HIS A 1 177 ? 51.124 6.882 18.049 1.00 37.62 ? 177 HIS A O 1 ATOM 1296 C CB . HIS A 1 177 ? 54.447 6.836 17.801 1.00 31.72 ? 177 HIS A CB 1 ATOM 1297 C CG . HIS A 1 177 ? 55.417 5.915 18.481 1.00 43.33 ? 177 HIS A CG 1 ATOM 1298 N ND1 . HIS A 1 177 ? 56.203 5.010 17.764 1.00 46.88 ? 177 HIS A ND1 1 ATOM 1299 C CD2 . HIS A 1 177 ? 55.715 5.757 19.803 1.00 49.49 ? 177 HIS A CD2 1 ATOM 1300 C CE1 . HIS A 1 177 ? 56.940 4.341 18.653 1.00 44.00 ? 177 HIS A CE1 1 ATOM 1301 N NE2 . HIS A 1 177 ? 56.678 4.770 19.882 1.00 48.02 ? 177 HIS A NE2 1 ATOM 1302 N N . LEU A 1 178 ? 51.849 7.534 16.009 1.00 17.79 ? 178 LEU A N 1 ATOM 1303 C CA . LEU A 1 178 ? 50.652 8.334 15.819 1.00 17.69 ? 178 LEU A CA 1 ATOM 1304 C C . LEU A 1 178 ? 49.356 7.547 15.867 1.00 17.75 ? 178 LEU A C 1 ATOM 1305 O O . LEU A 1 178 ? 48.398 7.861 16.576 1.00 19.19 ? 178 LEU A O 1 ATOM 1306 C CB . LEU A 1 178 ? 50.738 9.205 14.554 1.00 15.71 ? 178 LEU A CB 1 ATOM 1307 C CG . LEU A 1 178 ? 51.761 10.272 14.840 1.00 29.71 ? 178 LEU A CG 1 ATOM 1308 C CD1 . LEU A 1 178 ? 51.826 11.260 13.705 1.00 30.08 ? 178 LEU A CD1 1 ATOM 1309 C CD2 . LEU A 1 178 ? 51.337 10.994 16.120 1.00 28.29 ? 178 LEU A CD2 1 ATOM 1310 N N . ALA A 1 179 ? 49.331 6.531 15.035 1.00 18.57 ? 179 ALA A N 1 ATOM 1311 C CA . ALA A 1 179 ? 48.178 5.671 14.904 1.00 22.48 ? 179 ALA A CA 1 ATOM 1312 C C . ALA A 1 179 ? 47.719 5.106 16.254 1.00 29.87 ? 179 ALA A C 1 ATOM 1313 O O . ALA A 1 179 ? 46.556 5.196 16.633 1.00 36.43 ? 179 ALA A O 1 ATOM 1314 C CB . ALA A 1 179 ? 48.497 4.567 13.880 1.00 10.66 ? 179 ALA A CB 1 ATOM 1315 N N . ASN A 1 180 ? 48.661 4.514 16.991 1.00 16.99 ? 180 ASN A N 1 ATOM 1316 C CA . ASN A 1 180 ? 48.352 3.939 18.267 1.00 25.55 ? 180 ASN A CA 1 ATOM 1317 C C . ASN A 1 180 ? 47.668 4.933 19.191 1.00 27.84 ? 180 ASN A C 1 ATOM 1318 O O . ASN A 1 180 ? 46.639 4.679 19.805 1.00 21.10 ? 180 ASN A O 1 ATOM 1319 C CB . ASN A 1 180 ? 49.635 3.314 18.894 1.00 18.02 ? 180 ASN A CB 1 ATOM 1320 C CG . ASN A 1 180 ? 49.347 2.663 20.253 1.00 74.61 ? 180 ASN A CG 1 ATOM 1321 O OD1 . ASN A 1 180 ? 48.500 1.753 20.398 1.00 46.03 ? 180 ASN A OD1 1 ATOM 1322 N ND2 . ASN A 1 180 ? 50.043 3.164 21.276 1.00 82.66 ? 180 ASN A ND2 1 ATOM 1323 N N . MET A 1 181 ? 48.267 6.097 19.263 1.00 17.58 ? 181 MET A N 1 ATOM 1324 C CA . MET A 1 181 ? 47.746 7.131 20.116 1.00 15.33 ? 181 MET A CA 1 ATOM 1325 C C . MET A 1 181 ? 46.332 7.490 19.740 1.00 21.62 ? 181 MET A C 1 ATOM 1326 O O . MET A 1 181 ? 45.428 7.534 20.567 1.00 35.83 ? 181 MET A O 1 ATOM 1327 C CB . MET A 1 181 ? 48.675 8.345 19.951 1.00 20.47 ? 181 MET A CB 1 ATOM 1328 C CG . MET A 1 181 ? 48.102 9.609 20.533 1.00 30.02 ? 181 MET A CG 1 ATOM 1329 S SD . MET A 1 181 ? 49.220 11.027 20.273 1.00 30.69 ? 181 MET A SD 1 ATOM 1330 C CE . MET A 1 181 ? 48.962 11.326 18.534 1.00 41.36 ? 181 MET A CE 1 ATOM 1331 N N . ALA A 1 182 ? 46.133 7.790 18.483 1.00 21.15 ? 182 ALA A N 1 ATOM 1332 C CA . ALA A 1 182 ? 44.773 8.118 18.080 1.00 18.02 ? 182 ALA A CA 1 ATOM 1333 C C . ALA A 1 182 ? 43.791 6.973 18.350 1.00 18.79 ? 182 ALA A C 1 ATOM 1334 O O . ALA A 1 182 ? 42.604 7.158 18.619 1.00 15.73 ? 182 ALA A O 1 ATOM 1335 C CB . ALA A 1 182 ? 44.805 8.396 16.577 1.00 21.82 ? 182 ALA A CB 1 ATOM 1336 N N . ALA A 1 183 ? 44.308 5.750 18.242 1.00 21.17 ? 183 ALA A N 1 ATOM 1337 C CA . ALA A 1 183 ? 43.469 4.573 18.428 1.00 19.09 ? 183 ALA A CA 1 ATOM 1338 C C . ALA A 1 183 ? 42.987 4.434 19.842 1.00 20.92 ? 183 ALA A C 1 ATOM 1339 O O . ALA A 1 183 ? 41.841 4.039 20.161 1.00 20.76 ? 183 ALA A O 1 ATOM 1340 C CB . ALA A 1 183 ? 44.187 3.314 17.966 1.00 13.17 ? 183 ALA A CB 1 ATOM 1341 N N . GLU A 1 184 ? 43.962 4.788 20.674 1.00 13.19 ? 184 GLU A N 1 ATOM 1342 C CA . GLU A 1 184 ? 43.791 4.748 22.087 1.00 12.21 ? 184 GLU A CA 1 ATOM 1343 C C . GLU A 1 184 ? 42.760 5.740 22.510 1.00 14.07 ? 184 GLU A C 1 ATOM 1344 O O . GLU A 1 184 ? 41.888 5.409 23.330 1.00 23.00 ? 184 GLU A O 1 ATOM 1345 C CB . GLU A 1 184 ? 45.095 5.044 22.797 1.00 13.25 ? 184 GLU A CB 1 ATOM 1346 C CG . GLU A 1 184 ? 45.910 3.720 22.902 1.00 15.96 ? 184 GLU A CG 1 ATOM 1347 C CD . GLU A 1 184 ? 46.682 3.571 24.194 1.00 23.58 ? 184 GLU A CD 1 ATOM 1348 O OE1 . GLU A 1 184 ? 46.773 4.411 25.082 1.00 28.12 ? 184 GLU A OE1 1 ATOM 1349 O OE2 . GLU A 1 184 ? 47.265 2.426 24.245 1.00 21.51 ? 184 GLU A OE2 1 ATOM 1350 N N . SER A 1 185 ? 42.898 6.925 21.916 1.00 18.08 ? 185 SER A N 1 ATOM 1351 C CA . SER A 1 185 ? 41.991 8.025 22.196 1.00 14.53 ? 185 SER A CA 1 ATOM 1352 C C . SER A 1 185 ? 40.616 7.652 21.741 1.00 21.47 ? 185 SER A C 1 ATOM 1353 O O . SER A 1 185 ? 39.631 7.939 22.440 1.00 20.34 ? 185 SER A O 1 ATOM 1354 C CB . SER A 1 185 ? 42.364 9.338 21.559 1.00 8.85 ? 185 SER A CB 1 ATOM 1355 O OG . SER A 1 185 ? 41.529 10.360 22.096 1.00 12.32 ? 185 SER A OG 1 ATOM 1356 N N . ARG A 1 186 ? 40.614 7.024 20.564 1.00 18.99 ? 186 ARG A N 1 ATOM 1357 C CA . ARG A 1 186 ? 39.391 6.613 19.977 1.00 19.64 ? 186 ARG A CA 1 ATOM 1358 C C . ARG A 1 186 ? 38.611 5.699 20.910 1.00 24.08 ? 186 ARG A C 1 ATOM 1359 O O . ARG A 1 186 ? 37.435 5.893 21.219 1.00 22.69 ? 186 ARG A O 1 ATOM 1360 C CB . ARG A 1 186 ? 39.646 5.887 18.685 1.00 17.52 ? 186 ARG A CB 1 ATOM 1361 C CG . ARG A 1 186 ? 38.331 5.724 17.873 1.00 12.92 ? 186 ARG A CG 1 ATOM 1362 C CD . ARG A 1 186 ? 37.355 4.665 18.404 1.00 35.01 ? 186 ARG A CD 1 ATOM 1363 N NE . ARG A 1 186 ? 36.422 4.136 17.416 1.00 34.46 ? 186 ARG A NE 1 ATOM 1364 C CZ . ARG A 1 186 ? 35.230 4.655 17.117 1.00 43.51 ? 186 ARG A CZ 1 ATOM 1365 N NH1 . ARG A 1 186 ? 34.743 5.744 17.703 1.00 30.47 ? 186 ARG A NH1 1 ATOM 1366 N NH2 . ARG A 1 186 ? 34.483 4.066 16.189 1.00 19.88 ? 186 ARG A NH2 1 ATOM 1367 N N . VAL A 1 187 ? 39.304 4.656 21.312 1.00 19.97 ? 187 VAL A N 1 ATOM 1368 C CA . VAL A 1 187 ? 38.730 3.687 22.172 1.00 15.95 ? 187 VAL A CA 1 ATOM 1369 C C . VAL A 1 187 ? 38.398 4.209 23.557 1.00 33.18 ? 187 VAL A C 1 ATOM 1370 O O . VAL A 1 187 ? 37.336 3.871 24.135 1.00 24.14 ? 187 VAL A O 1 ATOM 1371 C CB . VAL A 1 187 ? 39.531 2.410 22.162 1.00 23.10 ? 187 VAL A CB 1 ATOM 1372 C CG1 . VAL A 1 187 ? 38.884 1.397 23.114 1.00 12.18 ? 187 VAL A CG1 1 ATOM 1373 C CG2 . VAL A 1 187 ? 39.568 1.878 20.718 1.00 24.23 ? 187 VAL A CG2 1 ATOM 1374 N N . GLY A 1 188 ? 39.296 5.020 24.119 1.00 16.63 ? 188 GLY A N 1 ATOM 1375 C CA . GLY A 1 188 ? 38.963 5.510 25.442 1.00 5.74 ? 188 GLY A CA 1 ATOM 1376 C C . GLY A 1 188 ? 37.668 6.294 25.325 1.00 16.03 ? 188 GLY A C 1 ATOM 1377 O O . GLY A 1 188 ? 36.813 6.288 26.193 1.00 18.59 ? 188 GLY A O 1 ATOM 1378 N N . GLY A 1 189 ? 37.509 7.038 24.250 1.00 21.26 ? 189 GLY A N 1 ATOM 1379 C CA . GLY A 1 189 ? 36.266 7.822 24.145 1.00 13.04 ? 189 GLY A CA 1 ATOM 1380 C C . GLY A 1 189 ? 35.030 6.941 24.227 1.00 14.47 ? 189 GLY A C 1 ATOM 1381 O O . GLY A 1 189 ? 34.053 7.265 24.893 1.00 15.32 ? 189 GLY A O 1 ATOM 1382 N N . LEU A 1 190 ? 35.050 5.783 23.538 1.00 23.37 ? 190 LEU A N 1 ATOM 1383 C CA . LEU A 1 190 ? 33.906 4.868 23.544 1.00 12.24 ? 190 LEU A CA 1 ATOM 1384 C C . LEU A 1 190 ? 33.591 4.408 24.939 1.00 23.58 ? 190 LEU A C 1 ATOM 1385 O O . LEU A 1 190 ? 32.453 4.387 25.391 1.00 17.54 ? 190 LEU A O 1 ATOM 1386 C CB . LEU A 1 190 ? 34.120 3.616 22.655 1.00 18.76 ? 190 LEU A CB 1 ATOM 1387 C CG . LEU A 1 190 ? 34.423 3.872 21.171 1.00 23.97 ? 190 LEU A CG 1 ATOM 1388 C CD1 . LEU A 1 190 ? 34.933 2.604 20.530 1.00 18.39 ? 190 LEU A CD1 1 ATOM 1389 C CD2 . LEU A 1 190 ? 33.146 4.207 20.411 1.00 19.03 ? 190 LEU A CD2 1 ATOM 1390 N N . LEU A 1 191 ? 34.642 4.013 25.643 1.00 20.64 ? 191 LEU A N 1 ATOM 1391 C CA . LEU A 1 191 ? 34.466 3.530 26.990 1.00 20.53 ? 191 LEU A CA 1 ATOM 1392 C C . LEU A 1 191 ? 34.015 4.606 27.958 1.00 34.17 ? 191 LEU A C 1 ATOM 1393 O O . LEU A 1 191 ? 33.227 4.328 28.864 1.00 22.61 ? 191 LEU A O 1 ATOM 1394 C CB . LEU A 1 191 ? 35.765 2.912 27.566 1.00 18.52 ? 191 LEU A CB 1 ATOM 1395 C CG . LEU A 1 191 ? 36.335 1.808 26.709 1.00 27.72 ? 191 LEU A CG 1 ATOM 1396 C CD1 . LEU A 1 191 ? 37.593 1.240 27.377 1.00 19.96 ? 191 LEU A CD1 1 ATOM 1397 C CD2 . LEU A 1 191 ? 35.293 0.705 26.479 1.00 36.48 ? 191 LEU A CD2 1 ATOM 1398 N N . GLY A 1 192 ? 34.555 5.803 27.795 1.00 20.16 ? 192 GLY A N 1 ATOM 1399 C CA . GLY A 1 192 ? 34.233 6.844 28.729 1.00 15.67 ? 192 GLY A CA 1 ATOM 1400 C C . GLY A 1 192 ? 33.140 7.770 28.268 1.00 20.41 ? 192 GLY A C 1 ATOM 1401 O O . GLY A 1 192 ? 32.793 8.754 28.944 1.00 18.71 ? 192 GLY A O 1 ATOM 1402 N N . GLY A 1 193 ? 32.580 7.479 27.127 1.00 9.56 ? 193 GLY A N 1 ATOM 1403 C CA . GLY A 1 193 ? 31.564 8.409 26.678 1.00 15.42 ? 193 GLY A CA 1 ATOM 1404 C C . GLY A 1 193 ? 32.167 9.763 26.262 1.00 24.08 ? 193 GLY A C 1 ATOM 1405 O O . GLY A 1 193 ? 31.600 10.842 26.458 1.00 29.19 ? 193 GLY A O 1 ATOM 1406 N N . LYS A 1 194 ? 33.343 9.739 25.706 1.00 21.55 ? 194 LYS A N 1 ATOM 1407 C CA . LYS A 1 194 ? 33.978 10.982 25.269 1.00 18.11 ? 194 LYS A CA 1 ATOM 1408 C C . LYS A 1 194 ? 34.118 10.961 23.764 1.00 16.97 ? 194 LYS A C 1 ATOM 1409 O O . LYS A 1 194 ? 34.061 9.911 23.114 1.00 25.62 ? 194 LYS A O 1 ATOM 1410 C CB . LYS A 1 194 ? 35.417 11.113 25.842 1.00 6.87 ? 194 LYS A CB 1 ATOM 1411 C CG . LYS A 1 194 ? 35.617 10.568 27.252 1.00 39.75 ? 194 LYS A CG 1 ATOM 1412 C CD . LYS A 1 194 ? 34.960 11.406 28.340 1.00 24.67 ? 194 LYS A CD 1 ATOM 1413 C CE . LYS A 1 194 ? 35.290 10.926 29.751 1.00 14.24 ? 194 LYS A CE 1 ATOM 1414 N NZ . LYS A 1 194 ? 36.735 10.896 30.087 1.00 15.76 ? 194 LYS A NZ 1 ATOM 1415 N N . PRO A 1 195 ? 34.356 12.130 23.208 1.00 21.53 ? 195 PRO A N 1 ATOM 1416 C CA . PRO A 1 195 ? 34.533 12.223 21.788 1.00 21.22 ? 195 PRO A CA 1 ATOM 1417 C C . PRO A 1 195 ? 35.671 11.360 21.309 1.00 19.73 ? 195 PRO A C 1 ATOM 1418 O O . PRO A 1 195 ? 35.623 10.875 20.220 1.00 25.79 ? 195 PRO A O 1 ATOM 1419 C CB . PRO A 1 195 ? 34.856 13.701 21.471 1.00 21.85 ? 195 PRO A CB 1 ATOM 1420 C CG . PRO A 1 195 ? 34.756 14.462 22.768 1.00 18.39 ? 195 PRO A CG 1 ATOM 1421 C CD . PRO A 1 195 ? 34.209 13.479 23.795 1.00 18.75 ? 195 PRO A CD 1 ATOM 1422 N N . GLY A 1 196 ? 36.729 11.228 22.083 1.00 7.77 ? 196 GLY A N 1 ATOM 1423 C CA . GLY A 1 196 ? 37.846 10.431 21.691 1.00 18.40 ? 196 GLY A CA 1 ATOM 1424 C C . GLY A 1 196 ? 38.624 11.006 20.525 1.00 19.86 ? 196 GLY A C 1 ATOM 1425 O O . GLY A 1 196 ? 39.089 10.274 19.626 1.00 16.66 ? 196 GLY A O 1 ATOM 1426 N N . VAL A 1 197 ? 38.786 12.312 20.532 1.00 17.75 ? 197 VAL A N 1 ATOM 1427 C CA . VAL A 1 197 ? 39.508 12.910 19.418 1.00 15.96 ? 197 VAL A CA 1 ATOM 1428 C C . VAL A 1 197 ? 40.992 13.039 19.619 1.00 26.21 ? 197 VAL A C 1 ATOM 1429 O O . VAL A 1 197 ? 41.534 12.950 20.729 1.00 21.11 ? 197 VAL A O 1 ATOM 1430 C CB . VAL A 1 197 ? 38.953 14.283 19.082 1.00 17.84 ? 197 VAL A CB 1 ATOM 1431 C CG1 . VAL A 1 197 ? 37.448 14.200 18.876 1.00 14.31 ? 197 VAL A CG1 1 ATOM 1432 C CG2 . VAL A 1 197 ? 39.235 15.151 20.299 1.00 17.79 ? 197 VAL A CG2 1 ATOM 1433 N N . THR A 1 198 ? 41.619 13.297 18.500 1.00 23.70 ? 198 THR A N 1 ATOM 1434 C CA . THR A 1 198 ? 43.045 13.501 18.450 1.00 33.84 ? 198 THR A CA 1 ATOM 1435 C C . THR A 1 198 ? 43.239 14.807 17.722 1.00 28.69 ? 198 THR A C 1 ATOM 1436 O O . THR A 1 198 ? 42.785 14.931 16.595 1.00 23.51 ? 198 THR A O 1 ATOM 1437 C CB . THR A 1 198 ? 43.724 12.382 17.657 1.00 20.75 ? 198 THR A CB 1 ATOM 1438 O OG1 . THR A 1 198 ? 43.381 11.158 18.277 1.00 17.41 ? 198 THR A OG1 1 ATOM 1439 C CG2 . THR A 1 198 ? 45.224 12.570 17.678 1.00 21.73 ? 198 THR A CG2 1 ATOM 1440 N N . VAL A 1 199 ? 43.848 15.770 18.397 1.00 13.11 ? 199 VAL A N 1 ATOM 1441 C CA . VAL A 1 199 ? 44.076 17.086 17.831 1.00 17.32 ? 199 VAL A CA 1 ATOM 1442 C C . VAL A 1 199 ? 45.535 17.232 17.387 1.00 21.44 ? 199 VAL A C 1 ATOM 1443 O O . VAL A 1 199 ? 46.467 17.079 18.180 1.00 22.24 ? 199 VAL A O 1 ATOM 1444 C CB . VAL A 1 199 ? 43.667 18.131 18.873 1.00 17.21 ? 199 VAL A CB 1 ATOM 1445 C CG1 . VAL A 1 199 ? 43.985 19.535 18.396 1.00 17.45 ? 199 VAL A CG1 1 ATOM 1446 C CG2 . VAL A 1 199 ? 42.167 18.041 19.141 1.00 20.21 ? 199 VAL A CG2 1 ATOM 1447 N N . PHE A 1 200 ? 45.736 17.534 16.116 1.00 25.05 ? 200 PHE A N 1 ATOM 1448 C CA . PHE A 1 200 ? 47.099 17.688 15.594 1.00 28.61 ? 200 PHE A CA 1 ATOM 1449 C C . PHE A 1 200 ? 47.503 19.125 15.494 1.00 24.24 ? 200 PHE A C 1 ATOM 1450 O O . PHE A 1 200 ? 46.871 19.884 14.750 1.00 22.54 ? 200 PHE A O 1 ATOM 1451 C CB . PHE A 1 200 ? 47.225 17.147 14.163 1.00 31.79 ? 200 PHE A CB 1 ATOM 1452 C CG . PHE A 1 200 ? 46.832 15.714 14.111 1.00 35.03 ? 200 PHE A CG 1 ATOM 1453 C CD1 . PHE A 1 200 ? 45.501 15.304 14.082 1.00 33.54 ? 200 PHE A CD1 1 ATOM 1454 C CD2 . PHE A 1 200 ? 47.840 14.746 14.232 1.00 37.69 ? 200 PHE A CD2 1 ATOM 1455 C CE1 . PHE A 1 200 ? 45.169 13.947 14.124 1.00 28.96 ? 200 PHE A CE1 1 ATOM 1456 C CE2 . PHE A 1 200 ? 47.519 13.391 14.195 1.00 38.24 ? 200 PHE A CE2 1 ATOM 1457 C CZ . PHE A 1 200 ? 46.181 12.990 14.160 1.00 29.98 ? 200 PHE A CZ 1 ATOM 1458 N N . HIS A 1 201 ? 48.564 19.492 16.211 1.00 26.73 ? 201 HIS A N 1 ATOM 1459 C CA . HIS A 1 201 ? 49.066 20.851 16.094 1.00 31.93 ? 201 HIS A CA 1 ATOM 1460 C C . HIS A 1 201 ? 49.860 20.841 14.807 1.00 31.77 ? 201 HIS A C 1 ATOM 1461 O O . HIS A 1 201 ? 50.736 20.007 14.677 1.00 18.30 ? 201 HIS A O 1 ATOM 1462 C CB . HIS A 1 201 ? 50.014 21.275 17.232 1.00 21.51 ? 201 HIS A CB 1 ATOM 1463 C CG . HIS A 1 201 ? 51.051 22.235 16.757 1.00 22.46 ? 201 HIS A CG 1 ATOM 1464 N ND1 . HIS A 1 201 ? 50.909 23.596 16.958 1.00 36.21 ? 201 HIS A ND1 1 ATOM 1465 C CD2 . HIS A 1 201 ? 52.258 22.060 16.104 1.00 36.96 ? 201 HIS A CD2 1 ATOM 1466 C CE1 . HIS A 1 201 ? 51.990 24.222 16.443 1.00 29.04 ? 201 HIS A CE1 1 ATOM 1467 N NE2 . HIS A 1 201 ? 52.826 23.327 15.930 1.00 33.62 ? 201 HIS A NE2 1 ATOM 1468 N N . MET A 1 202 ? 49.575 21.746 13.874 1.00 33.90 ? 202 MET A N 1 ATOM 1469 C CA . MET A 1 202 ? 50.292 21.755 12.592 1.00 27.37 ? 202 MET A CA 1 ATOM 1470 C C . MET A 1 202 ? 51.427 22.741 12.637 1.00 28.01 ? 202 MET A C 1 ATOM 1471 O O . MET A 1 202 ? 51.239 23.824 13.190 1.00 19.55 ? 202 MET A O 1 ATOM 1472 C CB . MET A 1 202 ? 49.350 22.186 11.459 1.00 17.60 ? 202 MET A CB 1 ATOM 1473 C CG . MET A 1 202 ? 48.222 21.205 11.339 1.00 21.35 ? 202 MET A CG 1 ATOM 1474 S SD . MET A 1 202 ? 48.753 19.478 11.458 1.00 29.63 ? 202 MET A SD 1 ATOM 1475 C CE . MET A 1 202 ? 49.892 19.483 10.041 1.00 16.62 ? 202 MET A CE 1 ATOM 1476 N N . GLY A 1 203 ? 52.588 22.349 12.096 1.00 23.04 ? 203 GLY A N 1 ATOM 1477 C CA . GLY A 1 203 ? 53.749 23.225 12.105 1.00 21.35 ? 203 GLY A CA 1 ATOM 1478 C C . GLY A 1 203 ? 53.858 23.804 10.714 1.00 33.87 ? 203 GLY A C 1 ATOM 1479 O O . GLY A 1 203 ? 52.896 23.712 9.968 1.00 36.73 ? 203 GLY A O 1 ATOM 1480 N N . ASP A 1 204 ? 55.023 24.342 10.354 1.00 27.58 ? 204 ASP A N 1 ATOM 1481 C CA . ASP A 1 204 ? 55.220 24.898 9.029 1.00 28.36 ? 204 ASP A CA 1 ATOM 1482 C C . ASP A 1 204 ? 56.066 24.008 8.172 1.00 35.71 ? 204 ASP A C 1 ATOM 1483 O O . ASP A 1 204 ? 56.776 24.530 7.329 1.00 39.33 ? 204 ASP A O 1 ATOM 1484 C CB . ASP A 1 204 ? 55.873 26.284 9.014 1.00 24.38 ? 204 ASP A CB 1 ATOM 1485 C CG . ASP A 1 204 ? 54.889 27.341 9.396 1.00 54.32 ? 204 ASP A CG 1 ATOM 1486 O OD1 . ASP A 1 204 ? 53.764 27.354 8.937 1.00 39.37 ? 204 ASP A OD1 1 ATOM 1487 O OD2 . ASP A 1 204 ? 55.358 28.195 10.278 1.00 55.26 ? 204 ASP A OD2 1 ATOM 1488 N N . SER A 1 205 ? 56.016 22.695 8.396 1.00 26.61 ? 205 SER A N 1 ATOM 1489 C CA . SER A 1 205 ? 56.820 21.817 7.569 1.00 26.03 ? 205 SER A CA 1 ATOM 1490 C C . SER A 1 205 ? 56.147 21.536 6.238 1.00 30.96 ? 205 SER A C 1 ATOM 1491 O O . SER A 1 205 ? 54.927 21.538 6.166 1.00 29.22 ? 205 SER A O 1 ATOM 1492 C CB . SER A 1 205 ? 57.201 20.521 8.256 1.00 37.85 ? 205 SER A CB 1 ATOM 1493 O OG . SER A 1 205 ? 57.440 19.508 7.280 1.00 31.94 ? 205 SER A OG 1 ATOM 1494 N N . LYS A 1 206 ? 56.945 21.264 5.200 1.00 26.84 ? 206 LYS A N 1 ATOM 1495 C CA . LYS A 1 206 ? 56.445 20.970 3.871 1.00 28.80 ? 206 LYS A CA 1 ATOM 1496 C C . LYS A 1 206 ? 55.614 19.708 3.814 1.00 43.46 ? 206 LYS A C 1 ATOM 1497 O O . LYS A 1 206 ? 54.766 19.540 2.947 1.00 47.30 ? 206 LYS A O 1 ATOM 1498 C CB . LYS A 1 206 ? 57.578 20.803 2.882 1.00 40.48 ? 206 LYS A CB 1 ATOM 1499 C CG . LYS A 1 206 ? 58.257 22.082 2.455 1.00 94.34 ? 206 LYS A CG 1 ATOM 1500 C CD . LYS A 1 206 ? 59.717 21.868 2.025 1.00 100.00 ? 206 LYS A CD 1 ATOM 1501 C CE . LYS A 1 206 ? 60.264 22.838 0.994 1.00 100.00 ? 206 LYS A CE 1 ATOM 1502 N NZ . LYS A 1 206 ? 61.579 22.463 0.484 1.00 100.00 ? 206 LYS A NZ 1 ATOM 1503 N N . LYS A 1 207 ? 55.879 18.775 4.709 1.00 41.54 ? 207 LYS A N 1 ATOM 1504 C CA . LYS A 1 207 ? 55.106 17.553 4.694 1.00 39.97 ? 207 LYS A CA 1 ATOM 1505 C C . LYS A 1 207 ? 53.598 17.811 4.990 1.00 30.55 ? 207 LYS A C 1 ATOM 1506 O O . LYS A 1 207 ? 52.705 16.991 4.718 1.00 43.12 ? 207 LYS A O 1 ATOM 1507 C CB . LYS A 1 207 ? 55.719 16.510 5.636 1.00 40.05 ? 207 LYS A CB 1 ATOM 1508 C CG . LYS A 1 207 ? 57.239 16.515 5.660 1.00 100.00 ? 207 LYS A CG 1 ATOM 1509 C CD . LYS A 1 207 ? 57.836 16.630 7.066 1.00 100.00 ? 207 LYS A CD 1 ATOM 1510 C CE . LYS A 1 207 ? 59.112 15.781 7.272 1.00 100.00 ? 207 LYS A CE 1 ATOM 1511 N NZ . LYS A 1 207 ? 58.913 14.614 8.085 1.00 100.00 ? 207 LYS A NZ 1 ATOM 1512 N N . ALA A 1 208 ? 53.304 18.967 5.556 1.00 23.17 ? 208 ALA A N 1 ATOM 1513 C CA . ALA A 1 208 ? 51.936 19.342 5.880 1.00 24.55 ? 208 ALA A CA 1 ATOM 1514 C C . ALA A 1 208 ? 51.051 18.233 6.479 1.00 35.30 ? 208 ALA A C 1 ATOM 1515 O O . ALA A 1 208 ? 51.314 17.788 7.594 1.00 39.24 ? 208 ALA A O 1 ATOM 1516 C CB . ALA A 1 208 ? 51.341 20.186 4.754 1.00 25.04 ? 208 ALA A CB 1 ATOM 1517 N N . LEU A 1 209 ? 49.985 17.764 5.794 1.00 31.31 ? 209 LEU A N 1 ATOM 1518 C CA . LEU A 1 209 ? 49.072 16.758 6.359 1.00 26.67 ? 209 LEU A CA 1 ATOM 1519 C C . LEU A 1 209 ? 49.376 15.315 6.127 1.00 29.74 ? 209 LEU A C 1 ATOM 1520 O O . LEU A 1 209 ? 48.585 14.446 6.503 1.00 31.77 ? 209 LEU A O 1 ATOM 1521 C CB . LEU A 1 209 ? 47.645 16.944 5.868 1.00 27.55 ? 209 LEU A CB 1 ATOM 1522 C CG . LEU A 1 209 ? 47.038 18.233 6.357 1.00 30.33 ? 209 LEU A CG 1 ATOM 1523 C CD1 . LEU A 1 209 ? 45.608 18.371 5.825 1.00 30.21 ? 209 LEU A CD1 1 ATOM 1524 C CD2 . LEU A 1 209 ? 47.054 18.169 7.865 1.00 41.41 ? 209 LEU A CD2 1 ATOM 1525 N N . GLN A 1 210 ? 50.478 15.081 5.472 1.00 33.39 ? 210 GLN A N 1 ATOM 1526 C CA . GLN A 1 210 ? 50.868 13.731 5.149 1.00 38.18 ? 210 GLN A CA 1 ATOM 1527 C C . GLN A 1 210 ? 50.650 12.722 6.267 1.00 29.71 ? 210 GLN A C 1 ATOM 1528 O O . GLN A 1 210 ? 49.982 11.694 6.095 1.00 27.14 ? 210 GLN A O 1 ATOM 1529 C CB . GLN A 1 210 ? 52.329 13.678 4.638 1.00 43.83 ? 210 GLN A CB 1 ATOM 1530 C CG . GLN A 1 210 ? 52.495 12.960 3.286 1.00 77.23 ? 210 GLN A CG 1 ATOM 1531 C CD . GLN A 1 210 ? 51.292 12.114 2.917 1.00 59.12 ? 210 GLN A CD 1 ATOM 1532 O OE1 . GLN A 1 210 ? 50.460 12.515 2.084 1.00 100.00 ? 210 GLN A OE1 1 ATOM 1533 N NE2 . GLN A 1 210 ? 51.194 10.947 3.557 1.00 88.73 ? 210 GLN A NE2 1 ATOM 1534 N N . PRO A 1 211 ? 51.272 13.029 7.411 1.00 31.94 ? 211 PRO A N 1 ATOM 1535 C CA . PRO A 1 211 ? 51.227 12.165 8.561 1.00 25.41 ? 211 PRO A CA 1 ATOM 1536 C C . PRO A 1 211 ? 49.813 11.767 8.891 1.00 31.56 ? 211 PRO A C 1 ATOM 1537 O O . PRO A 1 211 ? 49.586 10.637 9.291 1.00 19.40 ? 211 PRO A O 1 ATOM 1538 C CB . PRO A 1 211 ? 51.887 12.923 9.710 1.00 19.02 ? 211 PRO A CB 1 ATOM 1539 C CG . PRO A 1 211 ? 52.437 14.223 9.148 1.00 33.76 ? 211 PRO A CG 1 ATOM 1540 C CD . PRO A 1 211 ? 51.879 14.349 7.756 1.00 34.40 ? 211 PRO A CD 1 ATOM 1541 N N . ILE A 1 212 ? 48.868 12.689 8.658 1.00 18.73 ? 212 ILE A N 1 ATOM 1542 C CA . ILE A 1 212 ? 47.483 12.348 8.938 1.00 23.32 ? 212 ILE A CA 1 ATOM 1543 C C . ILE A 1 212 ? 46.950 11.349 7.921 1.00 39.69 ? 212 ILE A C 1 ATOM 1544 O O . ILE A 1 212 ? 46.130 10.461 8.204 1.00 38.87 ? 212 ILE A O 1 ATOM 1545 C CB . ILE A 1 212 ? 46.589 13.575 9.103 1.00 24.82 ? 212 ILE A CB 1 ATOM 1546 C CG1 . ILE A 1 212 ? 47.201 14.472 10.198 1.00 27.13 ? 212 ILE A CG1 1 ATOM 1547 C CG2 . ILE A 1 212 ? 45.150 13.116 9.397 1.00 18.94 ? 212 ILE A CG2 1 ATOM 1548 C CD1 . ILE A 1 212 ? 46.395 15.688 10.655 1.00 28.14 ? 212 ILE A CD1 1 ATOM 1549 N N . TYR A 1 213 ? 47.454 11.486 6.719 1.00 30.81 ? 213 TYR A N 1 ATOM 1550 C CA . TYR A 1 213 ? 47.008 10.578 5.678 1.00 33.69 ? 213 TYR A CA 1 ATOM 1551 C C . TYR A 1 213 ? 47.556 9.190 5.802 1.00 30.74 ? 213 TYR A C 1 ATOM 1552 O O . TYR A 1 213 ? 46.827 8.192 5.710 1.00 31.83 ? 213 TYR A O 1 ATOM 1553 C CB . TYR A 1 213 ? 47.411 11.157 4.353 1.00 32.33 ? 213 TYR A CB 1 ATOM 1554 C CG . TYR A 1 213 ? 46.475 12.274 3.979 1.00 31.42 ? 213 TYR A CG 1 ATOM 1555 C CD1 . TYR A 1 213 ? 45.091 12.122 3.971 1.00 27.41 ? 213 TYR A CD1 1 ATOM 1556 C CD2 . TYR A 1 213 ? 47.004 13.497 3.573 1.00 35.78 ? 213 TYR A CD2 1 ATOM 1557 C CE1 . TYR A 1 213 ? 44.259 13.169 3.568 1.00 42.77 ? 213 TYR A CE1 1 ATOM 1558 C CE2 . TYR A 1 213 ? 46.188 14.546 3.170 1.00 28.35 ? 213 TYR A CE2 1 ATOM 1559 C CZ . TYR A 1 213 ? 44.802 14.394 3.170 1.00 50.92 ? 213 TYR A CZ 1 ATOM 1560 O OH . TYR A 1 213 ? 43.983 15.445 2.747 1.00 49.89 ? 213 TYR A OH 1 ATOM 1561 N N . ASP A 1 214 ? 48.857 9.148 6.028 1.00 31.23 ? 214 ASP A N 1 ATOM 1562 C CA . ASP A 1 214 ? 49.541 7.890 6.263 1.00 35.57 ? 214 ASP A CA 1 ATOM 1563 C C . ASP A 1 214 ? 48.762 7.154 7.353 1.00 34.50 ? 214 ASP A C 1 ATOM 1564 O O . ASP A 1 214 ? 48.313 5.999 7.213 1.00 32.92 ? 214 ASP A O 1 ATOM 1565 C CB . ASP A 1 214 ? 50.987 8.159 6.743 1.00 36.79 ? 214 ASP A CB 1 ATOM 1566 C CG . ASP A 1 214 ? 51.883 8.767 5.689 1.00 53.77 ? 214 ASP A CG 1 ATOM 1567 O OD1 . ASP A 1 214 ? 51.657 8.655 4.499 1.00 56.53 ? 214 ASP A OD1 1 ATOM 1568 O OD2 . ASP A 1 214 ? 52.901 9.438 6.175 1.00 60.79 ? 214 ASP A OD2 1 ATOM 1569 N N . LEU A 1 215 ? 48.581 7.869 8.440 1.00 23.81 ? 215 LEU A N 1 ATOM 1570 C CA . LEU A 1 215 ? 47.872 7.387 9.591 1.00 30.61 ? 215 LEU A CA 1 ATOM 1571 C C . LEU A 1 215 ? 46.591 6.700 9.183 1.00 27.79 ? 215 LEU A C 1 ATOM 1572 O O . LEU A 1 215 ? 46.269 5.586 9.608 1.00 25.72 ? 215 LEU A O 1 ATOM 1573 C CB . LEU A 1 215 ? 47.543 8.597 10.462 1.00 31.30 ? 215 LEU A CB 1 ATOM 1574 C CG . LEU A 1 215 ? 47.014 8.194 11.830 1.00 29.85 ? 215 LEU A CG 1 ATOM 1575 C CD1 . LEU A 1 215 ? 47.367 9.282 12.863 1.00 27.93 ? 215 LEU A CD1 1 ATOM 1576 C CD2 . LEU A 1 215 ? 45.512 7.941 11.689 1.00 32.02 ? 215 LEU A CD2 1 ATOM 1577 N N . LEU A 1 216 ? 45.859 7.424 8.362 1.00 29.07 ? 216 LEU A N 1 ATOM 1578 C CA . LEU A 1 216 ? 44.603 6.934 7.887 1.00 27.09 ? 216 LEU A CA 1 ATOM 1579 C C . LEU A 1 216 ? 44.723 5.560 7.265 1.00 40.13 ? 216 LEU A C 1 ATOM 1580 O O . LEU A 1 216 ? 43.872 4.695 7.466 1.00 48.98 ? 216 LEU A O 1 ATOM 1581 C CB . LEU A 1 216 ? 43.880 7.957 7.015 1.00 23.12 ? 216 LEU A CB 1 ATOM 1582 C CG . LEU A 1 216 ? 43.248 9.072 7.848 1.00 43.80 ? 216 LEU A CG 1 ATOM 1583 C CD1 . LEU A 1 216 ? 42.429 10.034 6.970 1.00 40.97 ? 216 LEU A CD1 1 ATOM 1584 C CD2 . LEU A 1 216 ? 42.336 8.465 8.912 1.00 53.02 ? 216 LEU A CD2 1 ATOM 1585 N N . GLU A 1 217 ? 45.801 5.350 6.535 1.00 39.25 ? 217 GLU A N 1 ATOM 1586 C CA . GLU A 1 217 ? 46.014 4.048 5.930 1.00 38.74 ? 217 GLU A CA 1 ATOM 1587 C C . GLU A 1 217 ? 46.550 3.002 6.885 1.00 50.74 ? 217 GLU A C 1 ATOM 1588 O O . GLU A 1 217 ? 46.562 1.826 6.554 1.00 56.23 ? 217 GLU A O 1 ATOM 1589 C CB . GLU A 1 217 ? 47.046 4.147 4.835 1.00 39.67 ? 217 GLU A CB 1 ATOM 1590 C CG . GLU A 1 217 ? 46.448 4.896 3.651 1.00 95.05 ? 217 GLU A CG 1 ATOM 1591 C CD . GLU A 1 217 ? 47.469 5.719 2.953 1.00 100.00 ? 217 GLU A CD 1 ATOM 1592 O OE1 . GLU A 1 217 ? 48.674 5.418 2.957 1.00 99.71 ? 217 GLU A OE1 1 ATOM 1593 O OE2 . GLU A 1 217 ? 46.922 6.784 2.395 1.00 100.00 ? 217 GLU A OE2 1 ATOM 1594 N N . ASN A 1 218 ? 47.016 3.445 8.050 1.00 43.31 ? 218 ASN A N 1 ATOM 1595 C CA . ASN A 1 218 ? 47.581 2.534 9.019 1.00 39.00 ? 218 ASN A CA 1 ATOM 1596 C C . ASN A 1 218 ? 46.722 2.307 10.226 1.00 39.58 ? 218 ASN A C 1 ATOM 1597 O O . ASN A 1 218 ? 47.199 1.804 11.240 1.00 51.61 ? 218 ASN A O 1 ATOM 1598 C CB . ASN A 1 218 ? 49.008 2.924 9.394 1.00 43.46 ? 218 ASN A CB 1 ATOM 1599 C CG . ASN A 1 218 ? 49.917 2.508 8.258 1.00 97.66 ? 218 ASN A CG 1 ATOM 1600 O OD1 . ASN A 1 218 ? 50.581 1.467 8.340 1.00 34.17 ? 218 ASN A OD1 1 ATOM 1601 N ND2 . ASN A 1 218 ? 49.873 3.270 7.156 1.00 49.02 ? 218 ASN A ND2 1 ATOM 1602 N N . CYS A 1 219 ? 45.450 2.634 10.116 1.00 39.61 ? 219 CYS A N 1 ATOM 1603 C CA . CYS A 1 219 ? 44.520 2.432 11.202 1.00 36.05 ? 219 CYS A CA 1 ATOM 1604 C C . CYS A 1 219 ? 43.070 2.639 10.756 1.00 42.23 ? 219 CYS A C 1 ATOM 1605 O O . CYS A 1 219 ? 42.806 3.167 9.672 1.00 41.36 ? 219 CYS A O 1 ATOM 1606 C CB . CYS A 1 219 ? 44.910 3.206 12.487 1.00 32.84 ? 219 CYS A CB 1 ATOM 1607 S SG . CYS A 1 219 ? 44.399 4.948 12.382 1.00 36.66 ? 219 CYS A SG 1 ATOM 1608 N N . ASP A 1 220 ? 42.139 2.205 11.613 1.00 27.76 ? 220 ASP A N 1 ATOM 1609 C CA . ASP A 1 220 ? 40.730 2.274 11.340 1.00 25.28 ? 220 ASP A CA 1 ATOM 1610 C C . ASP A 1 220 ? 40.038 3.340 12.155 1.00 29.55 ? 220 ASP A C 1 ATOM 1611 O O . ASP A 1 220 ? 38.854 3.255 12.510 1.00 41.40 ? 220 ASP A O 1 ATOM 1612 C CB . ASP A 1 220 ? 40.055 0.894 11.441 1.00 42.61 ? 220 ASP A CB 1 ATOM 1613 C CG . ASP A 1 220 ? 40.393 0.004 10.266 1.00 39.16 ? 220 ASP A CG 1 ATOM 1614 O OD1 . ASP A 1 220 ? 39.901 0.150 9.159 1.00 44.27 ? 220 ASP A OD1 1 ATOM 1615 O OD2 . ASP A 1 220 ? 41.265 -0.940 10.564 1.00 40.67 ? 220 ASP A OD2 1 ATOM 1616 N N . VAL A 1 221 ? 40.815 4.358 12.459 1.00 14.34 ? 221 VAL A N 1 ATOM 1617 C CA . VAL A 1 221 ? 40.241 5.497 13.160 1.00 29.76 ? 221 VAL A CA 1 ATOM 1618 C C . VAL A 1 221 ? 39.510 6.399 12.152 1.00 32.75 ? 221 VAL A C 1 ATOM 1619 O O . VAL A 1 221 ? 40.089 6.867 11.139 1.00 25.29 ? 221 VAL A O 1 ATOM 1620 C CB . VAL A 1 221 ? 41.272 6.316 13.951 1.00 33.52 ? 221 VAL A CB 1 ATOM 1621 C CG1 . VAL A 1 221 ? 40.604 7.451 14.731 1.00 32.64 ? 221 VAL A CG1 1 ATOM 1622 C CG2 . VAL A 1 221 ? 42.083 5.436 14.880 1.00 20.11 ? 221 VAL A CG2 1 ATOM 1623 N N . PRO A 1 222 ? 38.239 6.645 12.447 1.00 23.15 ? 222 PRO A N 1 ATOM 1624 C CA . PRO A 1 222 ? 37.409 7.489 11.600 1.00 27.92 ? 222 PRO A CA 1 ATOM 1625 C C . PRO A 1 222 ? 37.986 8.878 11.398 1.00 29.43 ? 222 PRO A C 1 ATOM 1626 O O . PRO A 1 222 ? 38.472 9.535 12.326 1.00 37.31 ? 222 PRO A O 1 ATOM 1627 C CB . PRO A 1 222 ? 36.037 7.540 12.265 1.00 33.08 ? 222 PRO A CB 1 ATOM 1628 C CG . PRO A 1 222 ? 36.015 6.481 13.365 1.00 21.35 ? 222 PRO A CG 1 ATOM 1629 C CD . PRO A 1 222 ? 37.463 6.062 13.579 1.00 25.16 ? 222 PRO A CD 1 ATOM 1630 N N . ILE A 1 223 ? 37.939 9.330 10.159 1.00 18.54 ? 223 ILE A N 1 ATOM 1631 C CA . ILE A 1 223 ? 38.457 10.648 9.851 1.00 17.60 ? 223 ILE A CA 1 ATOM 1632 C C . ILE A 1 223 ? 37.746 11.704 10.677 1.00 17.73 ? 223 ILE A C 1 ATOM 1633 O O . ILE A 1 223 ? 38.296 12.780 10.946 1.00 30.03 ? 223 ILE A O 1 ATOM 1634 C CB . ILE A 1 223 ? 38.311 10.958 8.372 1.00 24.51 ? 223 ILE A CB 1 ATOM 1635 C CG1 . ILE A 1 223 ? 38.924 12.314 8.077 1.00 35.18 ? 223 ILE A CG1 1 ATOM 1636 C CG2 . ILE A 1 223 ? 36.824 11.043 8.086 1.00 21.52 ? 223 ILE A CG2 1 ATOM 1637 C CD1 . ILE A 1 223 ? 39.269 12.490 6.604 1.00 25.96 ? 223 ILE A CD1 1 ATOM 1638 N N . SER A 1 224 ? 36.531 11.401 11.138 1.00 22.02 ? 224 SER A N 1 ATOM 1639 C CA . SER A 1 224 ? 35.794 12.361 11.968 1.00 11.97 ? 224 SER A CA 1 ATOM 1640 C C . SER A 1 224 ? 36.414 12.604 13.348 1.00 22.71 ? 224 SER A C 1 ATOM 1641 O O . SER A 1 224 ? 35.975 13.503 14.057 1.00 31.28 ? 224 SER A O 1 ATOM 1642 C CB . SER A 1 224 ? 34.377 11.916 12.199 1.00 26.15 ? 224 SER A CB 1 ATOM 1643 O OG . SER A 1 224 ? 34.370 10.589 12.677 1.00 32.30 ? 224 SER A OG 1 ATOM 1644 N N . LYS A 1 225 ? 37.414 11.800 13.753 1.00 21.21 ? 225 LYS A N 1 ATOM 1645 C CA . LYS A 1 225 ? 38.047 11.990 15.065 1.00 28.18 ? 225 LYS A CA 1 ATOM 1646 C C . LYS A 1 225 ? 39.339 12.818 15.043 1.00 18.07 ? 225 LYS A C 1 ATOM 1647 O O . LYS A 1 225 ? 39.986 13.143 16.060 1.00 20.78 ? 225 LYS A O 1 ATOM 1648 C CB . LYS A 1 225 ? 38.306 10.635 15.705 1.00 34.38 ? 225 LYS A CB 1 ATOM 1649 C CG . LYS A 1 225 ? 37.028 9.818 15.948 1.00 28.45 ? 225 LYS A CG 1 ATOM 1650 C CD . LYS A 1 225 ? 36.120 10.463 16.998 1.00 44.17 ? 225 LYS A CD 1 ATOM 1651 C CE . LYS A 1 225 ? 34.835 9.679 17.339 1.00 22.54 ? 225 LYS A CE 1 ATOM 1652 N NZ . LYS A 1 225 ? 33.727 10.536 17.845 1.00 41.69 ? 225 LYS A NZ 1 ATOM 1653 N N . LEU A 1 226 ? 39.742 13.174 13.840 1.00 18.69 ? 226 LEU A N 1 ATOM 1654 C CA . LEU A 1 226 ? 41.000 13.868 13.647 1.00 19.98 ? 226 LEU A CA 1 ATOM 1655 C C . LEU A 1 226 ? 40.921 15.334 13.407 1.00 29.14 ? 226 LEU A C 1 ATOM 1656 O O . LEU A 1 226 ? 40.318 15.782 12.437 1.00 40.10 ? 226 LEU A O 1 ATOM 1657 C CB . LEU A 1 226 ? 41.797 13.134 12.576 1.00 23.32 ? 226 LEU A CB 1 ATOM 1658 C CG . LEU A 1 226 ? 41.549 11.630 12.686 1.00 30.37 ? 226 LEU A CG 1 ATOM 1659 C CD1 . LEU A 1 226 ? 41.852 10.955 11.355 1.00 26.57 ? 226 LEU A CD1 1 ATOM 1660 C CD2 . LEU A 1 226 ? 42.385 11.027 13.821 1.00 22.58 ? 226 LEU A CD2 1 ATOM 1661 N N . LEU A 1 227 ? 41.553 16.090 14.289 1.00 22.56 ? 227 LEU A N 1 ATOM 1662 C CA . LEU A 1 227 ? 41.486 17.528 14.126 1.00 18.38 ? 227 LEU A CA 1 ATOM 1663 C C . LEU A 1 227 ? 42.827 18.221 13.946 1.00 26.81 ? 227 LEU A C 1 ATOM 1664 O O . LEU A 1 227 ? 43.671 18.268 14.814 1.00 22.58 ? 227 LEU A O 1 ATOM 1665 C CB . LEU A 1 227 ? 40.656 18.198 15.237 1.00 18.07 ? 227 LEU A CB 1 ATOM 1666 C CG . LEU A 1 227 ? 40.458 19.696 15.043 1.00 22.23 ? 227 LEU A CG 1 ATOM 1667 C CD1 . LEU A 1 227 ? 39.225 19.971 14.181 1.00 16.85 ? 227 LEU A CD1 1 ATOM 1668 C CD2 . LEU A 1 227 ? 40.203 20.361 16.394 1.00 8.25 ? 227 LEU A CD2 1 ATOM 1669 N N . PRO A 1 228 ? 42.996 18.792 12.776 1.00 27.73 ? 228 PRO A N 1 ATOM 1670 C CA . PRO A 1 228 ? 44.177 19.548 12.483 1.00 19.24 ? 228 PRO A CA 1 ATOM 1671 C C . PRO A 1 228 ? 43.872 20.990 12.863 1.00 26.51 ? 228 PRO A C 1 ATOM 1672 O O . PRO A 1 228 ? 42.824 21.535 12.542 1.00 21.21 ? 228 PRO A O 1 ATOM 1673 C CB . PRO A 1 228 ? 44.403 19.446 10.999 1.00 23.33 ? 228 PRO A CB 1 ATOM 1674 C CG . PRO A 1 228 ? 43.145 18.807 10.413 1.00 24.78 ? 228 PRO A CG 1 ATOM 1675 C CD . PRO A 1 228 ? 42.421 18.144 11.557 1.00 22.87 ? 228 PRO A CD 1 ATOM 1676 N N . THR A 1 229 ? 44.770 21.593 13.618 1.00 22.72 ? 229 THR A N 1 ATOM 1677 C CA . THR A 1 229 ? 44.574 22.972 14.019 1.00 22.24 ? 229 THR A CA 1 ATOM 1678 C C . THR A 1 229 ? 45.662 23.855 13.417 1.00 31.60 ? 229 THR A C 1 ATOM 1679 O O . THR A 1 229 ? 46.574 23.316 12.756 1.00 20.89 ? 229 THR A O 1 ATOM 1680 C CB . THR A 1 229 ? 44.399 23.129 15.536 1.00 22.61 ? 229 THR A CB 1 ATOM 1681 O OG1 . THR A 1 229 ? 44.061 24.463 15.867 1.00 33.96 ? 229 THR A OG1 1 ATOM 1682 C CG2 . THR A 1 229 ? 45.715 22.797 16.185 1.00 23.41 ? 229 THR A CG2 1 ATOM 1683 N N . HIS A 1 230 ? 45.522 25.192 13.607 1.00 29.91 ? 230 HIS A N 1 ATOM 1684 C CA . HIS A 1 230 ? 46.424 26.226 13.036 1.00 33.98 ? 230 HIS A CA 1 ATOM 1685 C C . HIS A 1 230 ? 46.490 26.085 11.508 1.00 22.60 ? 230 HIS A C 1 ATOM 1686 O O . HIS A 1 230 ? 47.550 26.319 10.971 1.00 24.96 ? 230 HIS A O 1 ATOM 1687 C CB . HIS A 1 230 ? 47.882 26.136 13.558 1.00 32.18 ? 230 HIS A CB 1 ATOM 1688 C CG . HIS A 1 230 ? 47.951 25.925 15.032 1.00 39.04 ? 230 HIS A CG 1 ATOM 1689 N ND1 . HIS A 1 230 ? 47.718 26.964 15.926 1.00 34.88 ? 230 HIS A ND1 1 ATOM 1690 C CD2 . HIS A 1 230 ? 48.188 24.796 15.740 1.00 50.54 ? 230 HIS A CD2 1 ATOM 1691 C CE1 . HIS A 1 230 ? 47.821 26.470 17.148 1.00 43.11 ? 230 HIS A CE1 1 ATOM 1692 N NE2 . HIS A 1 230 ? 48.108 25.176 17.063 1.00 54.11 ? 230 HIS A NE2 1 ATOM 1693 N N . VAL A 1 231 ? 45.404 25.650 10.839 1.00 30.60 ? 231 VAL A N 1 ATOM 1694 C CA . VAL A 1 231 ? 45.429 25.394 9.390 1.00 29.90 ? 231 VAL A CA 1 ATOM 1695 C C . VAL A 1 231 ? 45.827 26.564 8.490 1.00 27.01 ? 231 VAL A C 1 ATOM 1696 O O . VAL A 1 231 ? 46.406 26.355 7.411 1.00 32.00 ? 231 VAL A O 1 ATOM 1697 C CB . VAL A 1 231 ? 44.274 24.522 8.863 1.00 27.59 ? 231 VAL A CB 1 ATOM 1698 C CG1 . VAL A 1 231 ? 44.265 23.150 9.507 1.00 15.69 ? 231 VAL A CG1 1 ATOM 1699 C CG2 . VAL A 1 231 ? 42.911 25.148 9.088 1.00 27.14 ? 231 VAL A CG2 1 ATOM 1700 N N . ASN A 1 232 ? 45.529 27.779 9.000 1.00 23.12 ? 232 ASN A N 1 ATOM 1701 C CA . ASN A 1 232 ? 45.767 29.047 8.340 1.00 21.60 ? 232 ASN A CA 1 ATOM 1702 C C . ASN A 1 232 ? 47.168 29.576 8.447 1.00 33.00 ? 232 ASN A C 1 ATOM 1703 O O . ASN A 1 232 ? 47.416 30.708 8.059 1.00 33.63 ? 232 ASN A O 1 ATOM 1704 C CB . ASN A 1 232 ? 44.842 30.152 8.845 1.00 19.37 ? 232 ASN A CB 1 ATOM 1705 C CG . ASN A 1 232 ? 44.675 30.198 10.341 1.00 41.70 ? 232 ASN A CG 1 ATOM 1706 O OD1 . ASN A 1 232 ? 44.434 29.156 10.938 1.00 39.51 ? 232 ASN A OD1 1 ATOM 1707 N ND2 . ASN A 1 232 ? 44.743 31.388 10.951 1.00 22.76 ? 232 ASN A ND2 1 ATOM 1708 N N . ARG A 1 233 ? 48.056 28.772 8.993 1.00 33.76 ? 233 ARG A N 1 ATOM 1709 C CA . ARG A 1 233 ? 49.431 29.173 9.248 1.00 30.77 ? 233 ARG A CA 1 ATOM 1710 C C . ARG A 1 233 ? 50.254 29.315 8.001 1.00 35.12 ? 233 ARG A C 1 ATOM 1711 O O . ARG A 1 233 ? 51.276 30.003 7.965 1.00 32.22 ? 233 ARG A O 1 ATOM 1712 C CB . ARG A 1 233 ? 50.090 28.286 10.320 1.00 9.05 ? 233 ARG A CB 1 ATOM 1713 C CG . ARG A 1 233 ? 50.480 26.884 9.887 1.00 31.75 ? 233 ARG A CG 1 ATOM 1714 C CD . ARG A 1 233 ? 51.246 26.163 11.000 1.00 35.13 ? 233 ARG A CD 1 ATOM 1715 N NE . ARG A 1 233 ? 52.279 27.019 11.572 1.00 33.60 ? 233 ARG A NE 1 ATOM 1716 C CZ . ARG A 1 233 ? 52.588 27.181 12.863 1.00 36.62 ? 233 ARG A CZ 1 ATOM 1717 N NH1 . ARG A 1 233 ? 52.003 26.528 13.879 1.00 44.78 ? 233 ARG A NH1 1 ATOM 1718 N NH2 . ARG A 1 233 ? 53.548 28.065 13.110 1.00 24.91 ? 233 ARG A NH2 1 ATOM 1719 N N . ASN A 1 234 ? 49.783 28.631 6.995 1.00 26.36 ? 234 ASN A N 1 ATOM 1720 C CA . ASN A 1 234 ? 50.441 28.691 5.746 1.00 21.87 ? 234 ASN A CA 1 ATOM 1721 C C . ASN A 1 234 ? 49.561 28.247 4.635 1.00 25.95 ? 234 ASN A C 1 ATOM 1722 O O . ASN A 1 234 ? 48.658 27.420 4.777 1.00 25.41 ? 234 ASN A O 1 ATOM 1723 C CB . ASN A 1 234 ? 51.841 28.078 5.662 1.00 26.53 ? 234 ASN A CB 1 ATOM 1724 C CG . ASN A 1 234 ? 51.829 26.576 5.523 1.00 24.58 ? 234 ASN A CG 1 ATOM 1725 O OD1 . ASN A 1 234 ? 51.216 26.003 4.603 1.00 40.74 ? 234 ASN A OD1 1 ATOM 1726 N ND2 . ASN A 1 234 ? 52.514 25.923 6.472 1.00 39.54 ? 234 ASN A ND2 1 ATOM 1727 N N . VAL A 1 235 ? 49.884 28.823 3.509 1.00 29.04 ? 235 VAL A N 1 ATOM 1728 C CA . VAL A 1 235 ? 49.111 28.597 2.324 1.00 23.91 ? 235 VAL A CA 1 ATOM 1729 C C . VAL A 1 235 ? 48.921 27.194 1.861 1.00 26.24 ? 235 VAL A C 1 ATOM 1730 O O . VAL A 1 235 ? 47.826 26.648 1.755 1.00 30.67 ? 235 VAL A O 1 ATOM 1731 C CB . VAL A 1 235 ? 49.533 29.549 1.248 1.00 32.49 ? 235 VAL A CB 1 ATOM 1732 C CG1 . VAL A 1 235 ? 48.577 29.393 0.102 1.00 26.77 ? 235 VAL A CG1 1 ATOM 1733 C CG2 . VAL A 1 235 ? 49.332 30.925 1.878 1.00 37.52 ? 235 VAL A CG2 1 ATOM 1734 N N . PRO A 1 236 ? 50.017 26.602 1.552 1.00 23.81 ? 236 PRO A N 1 ATOM 1735 C CA . PRO A 1 236 ? 49.980 25.234 1.087 1.00 29.80 ? 236 PRO A CA 1 ATOM 1736 C C . PRO A 1 236 ? 49.288 24.326 2.099 1.00 25.10 ? 236 PRO A C 1 ATOM 1737 O O . PRO A 1 236 ? 48.577 23.391 1.739 1.00 28.23 ? 236 PRO A O 1 ATOM 1738 C CB . PRO A 1 236 ? 51.422 24.846 0.852 1.00 34.18 ? 236 PRO A CB 1 ATOM 1739 C CG . PRO A 1 236 ? 52.258 26.119 1.041 1.00 28.09 ? 236 PRO A CG 1 ATOM 1740 C CD . PRO A 1 236 ? 51.361 27.194 1.643 1.00 8.65 ? 236 PRO A CD 1 ATOM 1741 N N . LEU A 1 237 ? 49.480 24.634 3.378 1.00 25.37 ? 237 LEU A N 1 ATOM 1742 C CA . LEU A 1 237 ? 48.826 23.887 4.429 1.00 25.34 ? 237 LEU A CA 1 ATOM 1743 C C . LEU A 1 237 ? 47.347 24.186 4.358 1.00 20.90 ? 237 LEU A C 1 ATOM 1744 O O . LEU A 1 237 ? 46.503 23.299 4.250 1.00 22.57 ? 237 LEU A O 1 ATOM 1745 C CB . LEU A 1 237 ? 49.274 24.351 5.819 1.00 26.15 ? 237 LEU A CB 1 ATOM 1746 C CG . LEU A 1 237 ? 48.562 23.705 7.017 1.00 29.17 ? 237 LEU A CG 1 ATOM 1747 C CD1 . LEU A 1 237 ? 48.786 22.189 6.990 1.00 15.00 ? 237 LEU A CD1 1 ATOM 1748 C CD2 . LEU A 1 237 ? 49.087 24.301 8.346 1.00 16.88 ? 237 LEU A CD2 1 ATOM 1749 N N . PHE A 1 238 ? 47.024 25.465 4.357 1.00 26.08 ? 238 PHE A N 1 ATOM 1750 C CA . PHE A 1 238 ? 45.625 25.803 4.282 1.00 18.20 ? 238 PHE A CA 1 ATOM 1751 C C . PHE A 1 238 ? 44.871 25.025 3.181 1.00 23.79 ? 238 PHE A C 1 ATOM 1752 O O . PHE A 1 238 ? 43.824 24.399 3.333 1.00 29.14 ? 238 PHE A O 1 ATOM 1753 C CB . PHE A 1 238 ? 45.421 27.314 4.231 1.00 23.32 ? 238 PHE A CB 1 ATOM 1754 C CG . PHE A 1 238 ? 43.951 27.652 4.298 1.00 38.42 ? 238 PHE A CG 1 ATOM 1755 C CD1 . PHE A 1 238 ? 43.238 27.615 5.499 1.00 44.20 ? 238 PHE A CD1 1 ATOM 1756 C CD2 . PHE A 1 238 ? 43.253 27.987 3.134 1.00 48.80 ? 238 PHE A CD2 1 ATOM 1757 C CE1 . PHE A 1 238 ? 41.877 27.923 5.558 1.00 33.44 ? 238 PHE A CE1 1 ATOM 1758 C CE2 . PHE A 1 238 ? 41.893 28.297 3.167 1.00 44.88 ? 238 PHE A CE2 1 ATOM 1759 C CZ . PHE A 1 238 ? 41.207 28.263 4.383 1.00 41.53 ? 238 PHE A CZ 1 ATOM 1760 N N . GLU A 1 239 ? 45.473 25.045 2.035 1.00 27.79 ? 239 GLU A N 1 ATOM 1761 C CA . GLU A 1 239 ? 44.965 24.375 0.897 1.00 20.16 ? 239 GLU A CA 1 ATOM 1762 C C . GLU A 1 239 ? 44.775 22.888 1.109 1.00 25.23 ? 239 GLU A C 1 ATOM 1763 O O . GLU A 1 239 ? 43.786 22.368 0.582 1.00 28.05 ? 239 GLU A O 1 ATOM 1764 C CB . GLU A 1 239 ? 45.953 24.614 -0.267 1.00 21.32 ? 239 GLU A CB 1 ATOM 1765 C CG . GLU A 1 239 ? 45.936 26.082 -0.772 1.00 23.92 ? 239 GLU A CG 1 ATOM 1766 C CD . GLU A 1 239 ? 44.676 26.467 -1.521 1.00 87.81 ? 239 GLU A CD 1 ATOM 1767 O OE1 . GLU A 1 239 ? 44.035 25.699 -2.187 1.00 47.89 ? 239 GLU A OE1 1 ATOM 1768 O OE2 . GLU A 1 239 ? 44.320 27.714 -1.406 1.00 30.18 ? 239 GLU A OE2 1 ATOM 1769 N N . GLN A 1 240 ? 45.657 22.173 1.837 1.00 17.56 ? 240 GLN A N 1 ATOM 1770 C CA . GLN A 1 240 ? 45.324 20.769 1.974 1.00 18.64 ? 240 GLN A CA 1 ATOM 1771 C C . GLN A 1 240 ? 44.267 20.533 2.988 1.00 23.40 ? 240 GLN A C 1 ATOM 1772 O O . GLN A 1 240 ? 43.519 19.527 2.963 1.00 30.14 ? 240 GLN A O 1 ATOM 1773 C CB . GLN A 1 240 ? 46.458 19.805 2.149 1.00 29.68 ? 240 GLN A CB 1 ATOM 1774 C CG . GLN A 1 240 ? 47.816 20.478 2.245 1.00 14.05 ? 240 GLN A CG 1 ATOM 1775 C CD . GLN A 1 240 ? 48.925 19.439 2.243 1.00 46.77 ? 240 GLN A CD 1 ATOM 1776 O OE1 . GLN A 1 240 ? 48.863 18.432 2.961 1.00 40.75 ? 240 GLN A OE1 1 ATOM 1777 N NE2 . GLN A 1 240 ? 49.938 19.658 1.417 1.00 52.00 ? 240 GLN A NE2 1 ATOM 1778 N N . ALA A 1 241 ? 44.200 21.510 3.882 1.00 23.05 ? 241 ALA A N 1 ATOM 1779 C CA . ALA A 1 241 ? 43.196 21.421 4.921 1.00 14.36 ? 241 ALA A CA 1 ATOM 1780 C C . ALA A 1 241 ? 41.872 21.333 4.192 1.00 29.55 ? 241 ALA A C 1 ATOM 1781 O O . ALA A 1 241 ? 41.072 20.424 4.433 1.00 36.19 ? 241 ALA A O 1 ATOM 1782 C CB . ALA A 1 241 ? 43.273 22.643 5.825 1.00 11.69 ? 241 ALA A CB 1 ATOM 1783 N N . LEU A 1 242 ? 41.697 22.254 3.229 1.00 22.05 ? 242 LEU A N 1 ATOM 1784 C CA . LEU A 1 242 ? 40.470 22.305 2.441 1.00 23.40 ? 242 LEU A CA 1 ATOM 1785 C C . LEU A 1 242 ? 40.061 20.968 1.883 1.00 17.76 ? 242 LEU A C 1 ATOM 1786 O O . LEU A 1 242 ? 38.899 20.525 2.020 1.00 25.59 ? 242 LEU A O 1 ATOM 1787 C CB . LEU A 1 242 ? 40.527 23.373 1.332 1.00 24.95 ? 242 LEU A CB 1 ATOM 1788 C CG . LEU A 1 242 ? 40.541 24.798 1.873 1.00 24.94 ? 242 LEU A CG 1 ATOM 1789 C CD1 . LEU A 1 242 ? 40.672 25.836 0.780 1.00 20.66 ? 242 LEU A CD1 1 ATOM 1790 C CD2 . LEU A 1 242 ? 39.272 25.073 2.635 1.00 20.56 ? 242 LEU A CD2 1 ATOM 1791 N N . GLU A 1 243 ? 41.014 20.293 1.263 1.00 21.53 ? 243 GLU A N 1 ATOM 1792 C CA . GLU A 1 243 ? 40.633 19.001 0.705 1.00 27.38 ? 243 GLU A CA 1 ATOM 1793 C C . GLU A 1 243 ? 40.319 18.049 1.797 1.00 38.31 ? 243 GLU A C 1 ATOM 1794 O O . GLU A 1 243 ? 39.430 17.205 1.641 1.00 34.16 ? 243 GLU A O 1 ATOM 1795 C CB . GLU A 1 243 ? 41.729 18.355 -0.120 1.00 28.88 ? 243 GLU A CB 1 ATOM 1796 C CG . GLU A 1 243 ? 43.002 19.148 0.086 1.00 72.19 ? 243 GLU A CG 1 ATOM 1797 C CD . GLU A 1 243 ? 43.903 18.959 -1.106 1.00 100.00 ? 243 GLU A CD 1 ATOM 1798 O OE1 . GLU A 1 243 ? 44.634 17.981 -1.228 1.00 100.00 ? 243 GLU A OE1 1 ATOM 1799 O OE2 . GLU A 1 243 ? 43.749 19.939 -1.988 1.00 100.00 ? 243 GLU A OE2 1 ATOM 1800 N N . PHE A 1 244 ? 41.092 18.195 2.878 1.00 30.70 ? 244 PHE A N 1 ATOM 1801 C CA . PHE A 1 244 ? 40.867 17.336 4.024 1.00 31.77 ? 244 PHE A CA 1 ATOM 1802 C C . PHE A 1 244 ? 39.380 17.440 4.450 1.00 30.46 ? 244 PHE A C 1 ATOM 1803 O O . PHE A 1 244 ? 38.683 16.447 4.604 1.00 22.76 ? 244 PHE A O 1 ATOM 1804 C CB . PHE A 1 244 ? 41.854 17.639 5.196 1.00 23.74 ? 244 PHE A CB 1 ATOM 1805 C CG . PHE A 1 244 ? 41.601 16.767 6.430 1.00 25.86 ? 244 PHE A CG 1 ATOM 1806 C CD1 . PHE A 1 244 ? 42.142 15.483 6.540 1.00 37.59 ? 244 PHE A CD1 1 ATOM 1807 C CD2 . PHE A 1 244 ? 40.853 17.231 7.514 1.00 34.71 ? 244 PHE A CD2 1 ATOM 1808 C CE1 . PHE A 1 244 ? 41.953 14.668 7.661 1.00 31.03 ? 244 PHE A CE1 1 ATOM 1809 C CE2 . PHE A 1 244 ? 40.635 16.435 8.640 1.00 34.46 ? 244 PHE A CE2 1 ATOM 1810 C CZ . PHE A 1 244 ? 41.182 15.153 8.715 1.00 33.14 ? 244 PHE A CZ 1 ATOM 1811 N N . ALA A 1 245 ? 38.889 18.669 4.644 1.00 20.89 ? 245 ALA A N 1 ATOM 1812 C CA . ALA A 1 245 ? 37.498 18.824 5.039 1.00 31.54 ? 245 ALA A CA 1 ATOM 1813 C C . ALA A 1 245 ? 36.622 18.276 3.946 1.00 30.56 ? 245 ALA A C 1 ATOM 1814 O O . ALA A 1 245 ? 35.570 17.699 4.158 1.00 40.74 ? 245 ALA A O 1 ATOM 1815 C CB . ALA A 1 245 ? 37.135 20.281 5.318 1.00 25.74 ? 245 ALA A CB 1 ATOM 1816 N N . ARG A 1 246 ? 37.084 18.454 2.744 1.00 46.92 ? 246 ARG A N 1 ATOM 1817 C CA . ARG A 1 246 ? 36.294 17.939 1.673 1.00 44.90 ? 246 ARG A CA 1 ATOM 1818 C C . ARG A 1 246 ? 36.083 16.431 1.786 1.00 36.26 ? 246 ARG A C 1 ATOM 1819 O O . ARG A 1 246 ? 35.029 15.916 1.454 1.00 37.96 ? 246 ARG A O 1 ATOM 1820 C CB . ARG A 1 246 ? 36.853 18.355 0.338 1.00 37.75 ? 246 ARG A CB 1 ATOM 1821 C CG . ARG A 1 246 ? 35.720 18.401 -0.673 1.00 96.48 ? 246 ARG A CG 1 ATOM 1822 C CD . ARG A 1 246 ? 36.190 18.762 -2.070 1.00 55.36 ? 246 ARG A CD 1 ATOM 1823 N NE . ARG A 1 246 ? 36.520 20.184 -2.238 1.00 60.53 ? 246 ARG A NE 1 ATOM 1824 C CZ . ARG A 1 246 ? 37.785 20.633 -2.280 1.00 36.79 ? 246 ARG A CZ 1 ATOM 1825 N NH1 . ARG A 1 246 ? 38.837 19.812 -2.110 1.00 81.43 ? 246 ARG A NH1 1 ATOM 1826 N NH2 . ARG A 1 246 ? 38.017 21.930 -2.473 1.00 100.00 ? 246 ARG A NH2 1 ATOM 1827 N N . LYS A 1 247 ? 37.073 15.729 2.311 1.00 35.50 ? 247 LYS A N 1 ATOM 1828 C CA . LYS A 1 247 ? 36.992 14.283 2.456 1.00 21.27 ? 247 LYS A CA 1 ATOM 1829 C C . LYS A 1 247 ? 36.148 13.865 3.642 1.00 33.68 ? 247 LYS A C 1 ATOM 1830 O O . LYS A 1 247 ? 35.901 12.680 3.899 1.00 30.93 ? 247 LYS A O 1 ATOM 1831 C CB . LYS A 1 247 ? 38.365 13.691 2.549 1.00 36.67 ? 247 LYS A CB 1 ATOM 1832 C CG . LYS A 1 247 ? 38.928 13.404 1.180 1.00 73.29 ? 247 LYS A CG 1 ATOM 1833 C CD . LYS A 1 247 ? 40.381 13.787 1.050 1.00 100.00 ? 247 LYS A CD 1 ATOM 1834 C CE . LYS A 1 247 ? 40.994 13.470 -0.295 1.00 100.00 ? 247 LYS A CE 1 ATOM 1835 N NZ . LYS A 1 247 ? 42.395 13.859 -0.375 1.00 80.00 ? 247 LYS A NZ 1 ATOM 1836 N N . GLY A 1 248 ? 35.695 14.883 4.363 1.00 29.32 ? 248 GLY A N 1 ATOM 1837 C CA . GLY A 1 248 ? 34.844 14.645 5.504 1.00 30.47 ? 248 GLY A CA 1 ATOM 1838 C C . GLY A 1 248 ? 35.470 15.069 6.807 1.00 31.53 ? 248 GLY A C 1 ATOM 1839 O O . GLY A 1 248 ? 34.839 15.003 7.868 1.00 46.90 ? 248 GLY A O 1 ATOM 1840 N N . GLY A 1 249 ? 36.727 15.465 6.717 1.00 36.01 ? 249 GLY A N 1 ATOM 1841 C CA . GLY A 1 249 ? 37.390 15.911 7.926 1.00 33.75 ? 249 GLY A CA 1 ATOM 1842 C C . GLY A 1 249 ? 36.875 17.299 8.304 1.00 38.18 ? 249 GLY A C 1 ATOM 1843 O O . GLY A 1 249 ? 36.231 18.016 7.522 1.00 30.18 ? 249 GLY A O 1 ATOM 1844 N N . THR A 1 250 ? 37.185 17.669 9.537 1.00 31.79 ? 250 THR A N 1 ATOM 1845 C CA . THR A 1 250 ? 36.850 18.937 10.118 1.00 16.65 ? 250 THR A CA 1 ATOM 1846 C C . THR A 1 250 ? 38.168 19.632 10.421 1.00 28.61 ? 250 THR A C 1 ATOM 1847 O O . THR A 1 250 ? 39.072 18.993 10.941 1.00 29.79 ? 250 THR A O 1 ATOM 1848 C CB . THR A 1 250 ? 36.080 18.744 11.424 1.00 33.12 ? 250 THR A CB 1 ATOM 1849 O OG1 . THR A 1 250 ? 34.945 17.950 11.184 1.00 25.03 ? 250 THR A OG1 1 ATOM 1850 C CG2 . THR A 1 250 ? 35.751 20.093 12.044 1.00 22.33 ? 250 THR A CG2 1 ATOM 1851 N N . ILE A 1 251 ? 38.282 20.926 10.088 1.00 30.08 ? 251 ILE A N 1 ATOM 1852 C CA . ILE A 1 251 ? 39.497 21.652 10.327 1.00 14.39 ? 251 ILE A CA 1 ATOM 1853 C C . ILE A 1 251 ? 39.296 22.784 11.259 1.00 16.02 ? 251 ILE A C 1 ATOM 1854 O O . ILE A 1 251 ? 38.206 23.371 11.359 1.00 23.97 ? 251 ILE A O 1 ATOM 1855 C CB . ILE A 1 251 ? 40.116 22.122 9.032 1.00 27.14 ? 251 ILE A CB 1 ATOM 1856 C CG1 . ILE A 1 251 ? 39.280 23.292 8.533 1.00 32.30 ? 251 ILE A CG1 1 ATOM 1857 C CG2 . ILE A 1 251 ? 40.008 20.961 8.065 1.00 16.12 ? 251 ILE A CG2 1 ATOM 1858 C CD1 . ILE A 1 251 ? 39.797 23.886 7.225 1.00 35.41 ? 251 ILE A CD1 1 ATOM 1859 N N . ASP A 1 252 ? 40.371 23.069 11.975 1.00 20.76 ? 252 ASP A N 1 ATOM 1860 C CA . ASP A 1 252 ? 40.333 24.123 12.951 1.00 18.55 ? 252 ASP A CA 1 ATOM 1861 C C . ASP A 1 252 ? 41.207 25.305 12.569 1.00 31.56 ? 252 ASP A C 1 ATOM 1862 O O . ASP A 1 252 ? 42.406 25.208 12.284 1.00 24.37 ? 252 ASP A O 1 ATOM 1863 C CB . ASP A 1 252 ? 40.652 23.584 14.362 1.00 22.69 ? 252 ASP A CB 1 ATOM 1864 C CG . ASP A 1 252 ? 40.479 24.580 15.501 1.00 29.13 ? 252 ASP A CG 1 ATOM 1865 O OD1 . ASP A 1 252 ? 41.375 24.890 16.259 1.00 13.71 ? 252 ASP A OD1 1 ATOM 1866 O OD2 . ASP A 1 252 ? 39.267 25.033 15.643 1.00 31.76 ? 252 ASP A OD2 1 ATOM 1867 N N . ILE A 1 253 ? 40.568 26.448 12.587 1.00 24.22 ? 253 ILE A N 1 ATOM 1868 C CA . ILE A 1 253 ? 41.193 27.675 12.275 1.00 24.42 ? 253 ILE A CA 1 ATOM 1869 C C . ILE A 1 253 ? 41.568 28.467 13.531 1.00 23.31 ? 253 ILE A C 1 ATOM 1870 O O . ILE A 1 253 ? 40.797 28.625 14.494 1.00 26.71 ? 253 ILE A O 1 ATOM 1871 C CB . ILE A 1 253 ? 40.217 28.403 11.388 1.00 36.86 ? 253 ILE A CB 1 ATOM 1872 C CG1 . ILE A 1 253 ? 39.992 27.525 10.162 1.00 28.47 ? 253 ILE A CG1 1 ATOM 1873 C CG2 . ILE A 1 253 ? 40.720 29.791 10.988 1.00 25.20 ? 253 ILE A CG2 1 ATOM 1874 C CD1 . ILE A 1 253 ? 39.154 28.234 9.113 1.00 37.96 ? 253 ILE A CD1 1 ATOM 1875 N N . THR A 1 254 ? 42.798 28.979 13.544 1.00 14.10 ? 254 THR A N 1 ATOM 1876 C CA . THR A 1 254 ? 43.263 29.734 14.679 1.00 18.88 ? 254 THR A CA 1 ATOM 1877 C C . THR A 1 254 ? 43.047 31.193 14.466 1.00 18.01 ? 254 THR A C 1 ATOM 1878 O O . THR A 1 254 ? 43.622 31.754 13.529 1.00 31.45 ? 254 THR A O 1 ATOM 1879 C CB . THR A 1 254 ? 44.754 29.453 14.925 1.00 25.60 ? 254 THR A CB 1 ATOM 1880 O OG1 . THR A 1 254 ? 44.851 28.079 15.231 1.00 34.73 ? 254 THR A OG1 1 ATOM 1881 C CG2 . THR A 1 254 ? 45.220 30.247 16.117 1.00 13.43 ? 254 THR A CG2 1 ATOM 1882 N N . SER A 1 255 ? 42.265 31.781 15.379 1.00 11.73 ? 255 SER A N 1 ATOM 1883 C CA . SER A 1 255 ? 41.903 33.174 15.263 1.00 22.97 ? 255 SER A CA 1 ATOM 1884 C C . SER A 1 255 ? 43.003 34.111 15.612 1.00 38.04 ? 255 SER A C 1 ATOM 1885 O O . SER A 1 255 ? 42.925 35.306 15.356 1.00 41.84 ? 255 SER A O 1 ATOM 1886 C CB . SER A 1 255 ? 40.604 33.544 15.975 1.00 13.91 ? 255 SER A CB 1 ATOM 1887 O OG . SER A 1 255 ? 40.773 33.588 17.367 1.00 24.42 ? 255 SER A OG 1 ATOM 1888 N N . SER A 1 256 ? 44.021 33.544 16.208 1.00 32.98 ? 256 SER A N 1 ATOM 1889 C CA . SER A 1 256 ? 45.092 34.410 16.622 1.00 33.81 ? 256 SER A CA 1 ATOM 1890 C C . SER A 1 256 ? 46.221 34.497 15.616 1.00 42.03 ? 256 SER A C 1 ATOM 1891 O O . SER A 1 256 ? 47.259 35.069 15.927 1.00 36.21 ? 256 SER A O 1 ATOM 1892 C CB . SER A 1 256 ? 45.530 34.165 18.055 1.00 36.34 ? 256 SER A CB 1 ATOM 1893 O OG . SER A 1 256 ? 45.981 32.834 18.214 1.00 52.61 ? 256 SER A OG 1 ATOM 1894 N N . ILE A 1 257 ? 45.965 33.935 14.427 1.00 39.94 ? 257 ILE A N 1 ATOM 1895 C CA . ILE A 1 257 ? 46.894 33.910 13.297 1.00 40.08 ? 257 ILE A CA 1 ATOM 1896 C C . ILE A 1 257 ? 46.336 34.826 12.198 1.00 44.32 ? 257 ILE A C 1 ATOM 1897 O O . ILE A 1 257 ? 45.261 34.544 11.651 1.00 32.47 ? 257 ILE A O 1 ATOM 1898 C CB . ILE A 1 257 ? 47.100 32.478 12.788 1.00 43.58 ? 257 ILE A CB 1 ATOM 1899 C CG1 . ILE A 1 257 ? 47.581 31.583 13.948 1.00 58.76 ? 257 ILE A CG1 1 ATOM 1900 C CG2 . ILE A 1 257 ? 48.075 32.479 11.617 1.00 34.00 ? 257 ILE A CG2 1 ATOM 1901 C CD1 . ILE A 1 257 ? 48.247 30.231 13.629 1.00 35.00 ? 257 ILE A CD1 1 ATOM 1902 N N . ASP A 1 258 ? 47.061 35.926 11.891 1.00 50.23 ? 258 ASP A N 1 ATOM 1903 C CA . ASP A 1 258 ? 46.655 36.933 10.893 1.00 50.35 ? 258 ASP A CA 1 ATOM 1904 C C . ASP A 1 258 ? 47.153 36.750 9.485 1.00 39.72 ? 258 ASP A C 1 ATOM 1905 O O . ASP A 1 258 ? 46.485 37.135 8.521 1.00 48.66 ? 258 ASP A O 1 ATOM 1906 C CB . ASP A 1 258 ? 47.131 38.313 11.289 1.00 58.99 ? 258 ASP A CB 1 ATOM 1907 C CG . ASP A 1 258 ? 46.302 38.825 12.448 1.00 100.00 ? 258 ASP A CG 1 ATOM 1908 O OD1 . ASP A 1 258 ? 45.246 38.259 12.799 1.00 100.00 ? 258 ASP A OD1 1 ATOM 1909 O OD2 . ASP A 1 258 ? 46.861 39.883 13.009 1.00 100.00 ? 258 ASP A OD2 1 ATOM 1910 N N . GLU A 1 259 ? 48.345 36.206 9.420 1.00 29.54 ? 259 GLU A N 1 ATOM 1911 C CA . GLU A 1 259 ? 49.052 35.936 8.202 1.00 34.00 ? 259 GLU A CA 1 ATOM 1912 C C . GLU A 1 259 ? 49.433 34.472 8.196 1.00 32.30 ? 259 GLU A C 1 ATOM 1913 O O . GLU A 1 259 ? 49.739 33.902 9.250 1.00 45.57 ? 259 GLU A O 1 ATOM 1914 C CB . GLU A 1 259 ? 50.362 36.765 8.179 1.00 44.64 ? 259 GLU A CB 1 ATOM 1915 C CG . GLU A 1 259 ? 50.204 38.301 8.029 1.00 74.77 ? 259 GLU A CG 1 ATOM 1916 C CD . GLU A 1 259 ? 51.449 39.006 8.564 1.00 100.00 ? 259 GLU A CD 1 ATOM 1917 O OE1 . GLU A 1 259 ? 52.492 38.418 8.833 1.00 88.69 ? 259 GLU A OE1 1 ATOM 1918 O OE2 . GLU A 1 259 ? 51.266 40.292 8.732 1.00 100.00 ? 259 GLU A OE2 1 ATOM 1919 N N . PRO A 1 260 ? 49.466 33.870 7.008 1.00 28.98 ? 260 PRO A N 1 ATOM 1920 C CA . PRO A 1 260 ? 49.097 34.483 5.721 1.00 34.71 ? 260 PRO A CA 1 ATOM 1921 C C . PRO A 1 260 ? 47.573 34.565 5.512 1.00 33.69 ? 260 PRO A C 1 ATOM 1922 O O . PRO A 1 260 ? 47.037 35.477 4.871 1.00 51.74 ? 260 PRO A O 1 ATOM 1923 C CB . PRO A 1 260 ? 49.613 33.521 4.643 1.00 37.49 ? 260 PRO A CB 1 ATOM 1924 C CG . PRO A 1 260 ? 50.061 32.270 5.358 1.00 35.48 ? 260 PRO A CG 1 ATOM 1925 C CD . PRO A 1 260 ? 50.244 32.633 6.823 1.00 22.41 ? 260 PRO A CD 1 ATOM 1926 N N . VAL A 1 261 ? 46.872 33.564 6.026 1.00 29.25 ? 261 VAL A N 1 ATOM 1927 C CA . VAL A 1 261 ? 45.435 33.514 5.932 1.00 21.78 ? 261 VAL A CA 1 ATOM 1928 C C . VAL A 1 261 ? 44.857 33.958 7.243 1.00 35.61 ? 261 VAL A C 1 ATOM 1929 O O . VAL A 1 261 ? 45.150 33.383 8.281 1.00 49.48 ? 261 VAL A O 1 ATOM 1930 C CB . VAL A 1 261 ? 44.959 32.137 5.568 1.00 29.99 ? 261 VAL A CB 1 ATOM 1931 C CG1 . VAL A 1 261 ? 43.452 32.122 5.348 1.00 26.52 ? 261 VAL A CG1 1 ATOM 1932 C CG2 . VAL A 1 261 ? 45.658 31.730 4.284 1.00 38.16 ? 261 VAL A CG2 1 ATOM 1933 N N . ALA A 1 262 ? 44.092 35.031 7.198 1.00 31.24 ? 262 ALA A N 1 ATOM 1934 C CA . ALA A 1 262 ? 43.463 35.529 8.384 1.00 24.59 ? 262 ALA A CA 1 ATOM 1935 C C . ALA A 1 262 ? 42.263 34.661 8.616 1.00 26.36 ? 262 ALA A C 1 ATOM 1936 O O . ALA A 1 262 ? 41.766 33.954 7.738 1.00 26.12 ? 262 ALA A O 1 ATOM 1937 C CB . ALA A 1 262 ? 43.057 36.982 8.249 1.00 23.58 ? 262 ALA A CB 1 ATOM 1938 N N . PRO A 1 263 ? 41.813 34.690 9.839 1.00 32.01 ? 263 PRO A N 1 ATOM 1939 C CA . PRO A 1 263 ? 40.726 33.862 10.255 1.00 31.64 ? 263 PRO A CA 1 ATOM 1940 C C . PRO A 1 263 ? 39.495 33.925 9.397 1.00 27.52 ? 263 PRO A C 1 ATOM 1941 O O . PRO A 1 263 ? 39.111 32.888 8.825 1.00 23.10 ? 263 PRO A O 1 ATOM 1942 C CB . PRO A 1 263 ? 40.439 34.186 11.724 1.00 34.73 ? 263 PRO A CB 1 ATOM 1943 C CG . PRO A 1 263 ? 41.643 34.992 12.207 1.00 34.27 ? 263 PRO A CG 1 ATOM 1944 C CD . PRO A 1 263 ? 42.498 35.319 10.994 1.00 28.81 ? 263 PRO A CD 1 ATOM 1945 N N . ALA A 1 264 ? 38.875 35.122 9.367 1.00 28.97 ? 264 ALA A N 1 ATOM 1946 C CA . ALA A 1 264 ? 37.646 35.342 8.602 1.00 29.85 ? 264 ALA A CA 1 ATOM 1947 C C . ALA A 1 264 ? 37.837 34.946 7.150 1.00 31.24 ? 264 ALA A C 1 ATOM 1948 O O . ALA A 1 264 ? 36.985 34.342 6.510 1.00 34.54 ? 264 ALA A O 1 ATOM 1949 C CB . ALA A 1 264 ? 37.118 36.736 8.793 1.00 29.94 ? 264 ALA A CB 1 ATOM 1950 N N . GLU A 1 265 ? 39.034 35.229 6.674 1.00 27.79 ? 265 GLU A N 1 ATOM 1951 C CA . GLU A 1 265 ? 39.400 34.869 5.344 1.00 16.70 ? 265 GLU A CA 1 ATOM 1952 C C . GLU A 1 265 ? 39.456 33.358 5.152 1.00 32.52 ? 265 GLU A C 1 ATOM 1953 O O . GLU A 1 265 ? 39.075 32.819 4.104 1.00 31.90 ? 265 GLU A O 1 ATOM 1954 C CB . GLU A 1 265 ? 40.691 35.561 4.871 1.00 21.11 ? 265 GLU A CB 1 ATOM 1955 C CG . GLU A 1 265 ? 41.023 35.072 3.448 1.00 33.27 ? 265 GLU A CG 1 ATOM 1956 C CD . GLU A 1 265 ? 42.469 35.179 3.080 1.00 88.47 ? 265 GLU A CD 1 ATOM 1957 O OE1 . GLU A 1 265 ? 43.386 35.164 3.877 1.00 71.77 ? 265 GLU A OE1 1 ATOM 1958 O OE2 . GLU A 1 265 ? 42.636 35.325 1.789 1.00 100.00 ? 265 GLU A OE2 1 ATOM 1959 N N . GLY A 1 266 ? 39.917 32.656 6.193 1.00 22.86 ? 266 GLY A N 1 ATOM 1960 C CA . GLY A 1 266 ? 39.945 31.206 6.096 1.00 23.59 ? 266 GLY A CA 1 ATOM 1961 C C . GLY A 1 266 ? 38.529 30.621 6.022 1.00 29.33 ? 266 GLY A C 1 ATOM 1962 O O . GLY A 1 266 ? 38.188 29.738 5.220 1.00 30.28 ? 266 GLY A O 1 ATOM 1963 N N . ILE A 1 267 ? 37.661 31.133 6.871 1.00 17.11 ? 267 ILE A N 1 ATOM 1964 C CA . ILE A 1 267 ? 36.288 30.650 6.861 1.00 23.89 ? 267 ILE A CA 1 ATOM 1965 C C . ILE A 1 267 ? 35.581 30.927 5.529 1.00 24.49 ? 267 ILE A C 1 ATOM 1966 O O . ILE A 1 267 ? 34.890 30.083 4.989 1.00 29.02 ? 267 ILE A O 1 ATOM 1967 C CB . ILE A 1 267 ? 35.551 31.243 8.045 1.00 35.24 ? 267 ILE A CB 1 ATOM 1968 C CG1 . ILE A 1 267 ? 36.119 30.655 9.327 1.00 27.05 ? 267 ILE A CG1 1 ATOM 1969 C CG2 . ILE A 1 267 ? 34.065 30.928 7.931 1.00 41.57 ? 267 ILE A CG2 1 ATOM 1970 C CD1 . ILE A 1 267 ? 35.785 31.474 10.569 1.00 25.97 ? 267 ILE A CD1 1 ATOM 1971 N N . ALA A 1 268 ? 35.786 32.122 4.972 1.00 32.44 ? 268 ALA A N 1 ATOM 1972 C CA . ALA A 1 268 ? 35.201 32.494 3.689 1.00 23.13 ? 268 ALA A CA 1 ATOM 1973 C C . ALA A 1 268 ? 35.589 31.474 2.630 1.00 27.33 ? 268 ALA A C 1 ATOM 1974 O O . ALA A 1 268 ? 34.745 30.842 1.968 1.00 44.14 ? 268 ALA A O 1 ATOM 1975 C CB . ALA A 1 268 ? 35.652 33.885 3.310 1.00 16.63 ? 268 ALA A CB 1 ATOM 1976 N N . ARG A 1 269 ? 36.882 31.230 2.492 1.00 21.69 ? 269 ARG A N 1 ATOM 1977 C CA . ARG A 1 269 ? 37.240 30.245 1.480 1.00 12.49 ? 269 ARG A CA 1 ATOM 1978 C C . ARG A 1 269 ? 36.735 28.878 1.677 1.00 27.67 ? 269 ARG A C 1 ATOM 1979 O O . ARG A 1 269 ? 36.672 28.136 0.719 1.00 35.33 ? 269 ARG A O 1 ATOM 1980 C CB . ARG A 1 269 ? 38.680 30.080 1.431 1.00 22.53 ? 269 ARG A CB 1 ATOM 1981 C CG . ARG A 1 269 ? 39.254 31.445 1.484 1.00 29.36 ? 269 ARG A CG 1 ATOM 1982 C CD . ARG A 1 269 ? 40.678 31.255 1.032 1.00 28.84 ? 269 ARG A CD 1 ATOM 1983 N NE . ARG A 1 269 ? 41.341 32.516 0.806 1.00 57.77 ? 269 ARG A NE 1 ATOM 1984 C CZ . ARG A 1 269 ? 42.432 32.516 0.097 1.00 80.53 ? 269 ARG A CZ 1 ATOM 1985 N NH1 . ARG A 1 269 ? 42.908 31.356 -0.390 1.00 47.11 ? 269 ARG A NH1 1 ATOM 1986 N NH2 . ARG A 1 269 ? 43.063 33.662 -0.134 1.00 100.00 ? 269 ARG A NH2 1 ATOM 1987 N N . ALA A 1 270 ? 36.485 28.544 2.925 1.00 23.16 ? 270 ALA A N 1 ATOM 1988 C CA . ALA A 1 270 ? 36.029 27.208 3.167 1.00 27.90 ? 270 ALA A CA 1 ATOM 1989 C C . ALA A 1 270 ? 34.763 27.035 2.365 1.00 36.68 ? 270 ALA A C 1 ATOM 1990 O O . ALA A 1 270 ? 34.591 26.107 1.562 1.00 27.25 ? 270 ALA A O 1 ATOM 1991 C CB . ALA A 1 270 ? 35.687 27.106 4.635 1.00 27.68 ? 270 ALA A CB 1 ATOM 1992 N N . VAL A 1 271 ? 33.893 27.994 2.657 1.00 31.64 ? 271 VAL A N 1 ATOM 1993 C CA . VAL A 1 271 ? 32.589 28.157 2.073 1.00 25.29 ? 271 VAL A CA 1 ATOM 1994 C C . VAL A 1 271 ? 32.719 28.237 0.547 1.00 26.55 ? 271 VAL A C 1 ATOM 1995 O O . VAL A 1 271 ? 32.074 27.481 -0.198 1.00 28.04 ? 271 VAL A O 1 ATOM 1996 C CB . VAL A 1 271 ? 31.969 29.362 2.745 1.00 31.23 ? 271 VAL A CB 1 ATOM 1997 C CG1 . VAL A 1 271 ? 30.636 29.693 2.131 1.00 33.58 ? 271 VAL A CG1 1 ATOM 1998 C CG2 . VAL A 1 271 ? 31.782 29.049 4.235 1.00 23.69 ? 271 VAL A CG2 1 ATOM 1999 N N . GLN A 1 272 ? 33.651 29.064 0.098 1.00 17.25 ? 272 GLN A N 1 ATOM 2000 C CA . GLN A 1 272 ? 33.868 29.151 -1.308 1.00 23.24 ? 272 GLN A CA 1 ATOM 2001 C C . GLN A 1 272 ? 34.189 27.765 -1.857 1.00 33.50 ? 272 GLN A C 1 ATOM 2002 O O . GLN A 1 272 ? 33.671 27.331 -2.887 1.00 37.14 ? 272 GLN A O 1 ATOM 2003 C CB . GLN A 1 272 ? 34.951 30.187 -1.679 1.00 23.95 ? 272 GLN A CB 1 ATOM 2004 C CG . GLN A 1 272 ? 34.640 31.613 -1.169 1.00 23.66 ? 272 GLN A CG 1 ATOM 2005 C CD . GLN A 1 272 ? 35.889 32.500 -1.094 1.00 43.65 ? 272 GLN A CD 1 ATOM 2006 O OE1 . GLN A 1 272 ? 36.938 32.164 -1.658 1.00 72.78 ? 272 GLN A OE1 1 ATOM 2007 N NE2 . GLN A 1 272 ? 35.818 33.652 -0.444 1.00 30.02 ? 272 GLN A NE2 1 ATOM 2008 N N . ALA A 1 273 ? 35.073 27.051 -1.176 1.00 21.79 ? 273 ALA A N 1 ATOM 2009 C CA . ALA A 1 273 ? 35.442 25.706 -1.625 1.00 21.27 ? 273 ALA A CA 1 ATOM 2010 C C . ALA A 1 273 ? 34.324 24.699 -1.493 1.00 25.18 ? 273 ALA A C 1 ATOM 2011 O O . ALA A 1 273 ? 34.508 23.530 -1.816 1.00 48.22 ? 273 ALA A O 1 ATOM 2012 C CB . ALA A 1 273 ? 36.666 25.159 -0.924 1.00 23.36 ? 273 ALA A CB 1 ATOM 2013 N N . GLY A 1 274 ? 33.176 25.159 -1.006 1.00 20.95 ? 274 GLY A N 1 ATOM 2014 C CA . GLY A 1 274 ? 32.002 24.340 -0.844 1.00 24.98 ? 274 GLY A CA 1 ATOM 2015 C C . GLY A 1 274 ? 31.953 23.523 0.424 1.00 44.21 ? 274 GLY A C 1 ATOM 2016 O O . GLY A 1 274 ? 31.259 22.494 0.539 1.00 36.56 ? 274 GLY A O 1 ATOM 2017 N N . ILE A 1 275 ? 32.686 24.011 1.399 1.00 40.01 ? 275 ILE A N 1 ATOM 2018 C CA . ILE A 1 275 ? 32.706 23.272 2.630 1.00 31.42 ? 275 ILE A CA 1 ATOM 2019 C C . ILE A 1 275 ? 31.649 23.726 3.599 1.00 25.91 ? 275 ILE A C 1 ATOM 2020 O O . ILE A 1 275 ? 31.527 24.917 3.866 1.00 32.90 ? 275 ILE A O 1 ATOM 2021 C CB . ILE A 1 275 ? 34.125 23.250 3.212 1.00 30.85 ? 275 ILE A CB 1 ATOM 2022 C CG1 . ILE A 1 275 ? 35.043 22.532 2.226 1.00 34.80 ? 275 ILE A CG1 1 ATOM 2023 C CG2 . ILE A 1 275 ? 34.101 22.470 4.517 1.00 26.19 ? 275 ILE A CG2 1 ATOM 2024 C CD1 . ILE A 1 275 ? 36.332 23.283 1.912 1.00 69.44 ? 275 ILE A CD1 1 ATOM 2025 N N . PRO A 1 276 ? 30.928 22.753 4.145 1.00 18.98 ? 276 PRO A N 1 ATOM 2026 C CA . PRO A 1 276 ? 29.901 23.041 5.113 1.00 21.57 ? 276 PRO A CA 1 ATOM 2027 C C . PRO A 1 276 ? 30.494 23.519 6.445 1.00 32.00 ? 276 PRO A C 1 ATOM 2028 O O . PRO A 1 276 ? 31.391 22.914 7.033 1.00 33.89 ? 276 PRO A O 1 ATOM 2029 C CB . PRO A 1 276 ? 29.117 21.743 5.303 1.00 19.25 ? 276 PRO A CB 1 ATOM 2030 C CG . PRO A 1 276 ? 29.811 20.676 4.468 1.00 19.10 ? 276 PRO A CG 1 ATOM 2031 C CD . PRO A 1 276 ? 31.046 21.296 3.882 1.00 15.73 ? 276 PRO A CD 1 ATOM 2032 N N . LEU A 1 277 ? 29.962 24.630 6.904 1.00 26.14 ? 277 LEU A N 1 ATOM 2033 C CA . LEU A 1 277 ? 30.387 25.275 8.127 1.00 26.04 ? 277 LEU A CA 1 ATOM 2034 C C . LEU A 1 277 ? 30.459 24.293 9.268 1.00 27.62 ? 277 LEU A C 1 ATOM 2035 O O . LEU A 1 277 ? 31.124 24.525 10.253 1.00 28.00 ? 277 LEU A O 1 ATOM 2036 C CB . LEU A 1 277 ? 29.440 26.424 8.511 1.00 17.77 ? 277 LEU A CB 1 ATOM 2037 C CG . LEU A 1 277 ? 29.573 27.567 7.503 1.00 30.31 ? 277 LEU A CG 1 ATOM 2038 C CD1 . LEU A 1 277 ? 28.789 28.789 7.955 1.00 25.10 ? 277 LEU A CD1 1 ATOM 2039 C CD2 . LEU A 1 277 ? 31.045 27.882 7.250 1.00 23.10 ? 277 LEU A CD2 1 ATOM 2040 N N . ALA A 1 278 ? 29.710 23.229 9.152 1.00 22.85 ? 278 ALA A N 1 ATOM 2041 C CA . ALA A 1 278 ? 29.727 22.290 10.245 1.00 27.54 ? 278 ALA A CA 1 ATOM 2042 C C . ALA A 1 278 ? 31.100 21.685 10.401 1.00 27.36 ? 278 ALA A C 1 ATOM 2043 O O . ALA A 1 278 ? 31.512 21.276 11.485 1.00 31.35 ? 278 ALA A O 1 ATOM 2044 C CB . ALA A 1 278 ? 28.724 21.172 10.055 1.00 24.15 ? 278 ALA A CB 1 ATOM 2045 N N . ARG A 1 279 ? 31.798 21.599 9.299 1.00 20.38 ? 279 ARG A N 1 ATOM 2046 C CA . ARG A 1 279 ? 33.118 21.027 9.366 1.00 21.76 ? 279 ARG A CA 1 ATOM 2047 C C . ARG A 1 279 ? 34.220 22.086 9.594 1.00 27.66 ? 279 ARG A C 1 ATOM 2048 O O . ARG A 1 279 ? 35.389 21.834 9.330 1.00 16.83 ? 279 ARG A O 1 ATOM 2049 C CB . ARG A 1 279 ? 33.387 20.193 8.140 1.00 27.01 ? 279 ARG A CB 1 ATOM 2050 C CG . ARG A 1 279 ? 32.604 18.884 8.204 1.00 53.19 ? 279 ARG A CG 1 ATOM 2051 C CD . ARG A 1 279 ? 33.338 17.722 7.481 1.00 30.31 ? 279 ARG A CD 1 ATOM 2052 N NE . ARG A 1 279 ? 33.475 17.922 6.048 1.00 41.04 ? 279 ARG A NE 1 ATOM 2053 C CZ . ARG A 1 279 ? 32.483 17.908 5.168 1.00 91.47 ? 279 ARG A CZ 1 ATOM 2054 N NH1 . ARG A 1 279 ? 31.188 17.647 5.533 1.00 50.09 ? 279 ARG A NH1 1 ATOM 2055 N NH2 . ARG A 1 279 ? 32.775 18.077 3.892 1.00 45.09 ? 279 ARG A NH2 1 ATOM 2056 N N . VAL A 1 280 ? 33.853 23.275 10.116 1.00 21.09 ? 280 VAL A N 1 ATOM 2057 C CA . VAL A 1 280 ? 34.840 24.337 10.333 1.00 20.77 ? 280 VAL A CA 1 ATOM 2058 C C . VAL A 1 280 ? 34.679 24.993 11.676 1.00 29.23 ? 280 VAL A C 1 ATOM 2059 O O . VAL A 1 280 ? 33.590 25.471 12.020 1.00 33.13 ? 280 VAL A O 1 ATOM 2060 C CB . VAL A 1 280 ? 34.706 25.430 9.277 1.00 38.52 ? 280 VAL A CB 1 ATOM 2061 C CG1 . VAL A 1 280 ? 35.645 26.593 9.588 1.00 31.75 ? 280 VAL A CG1 1 ATOM 2062 C CG2 . VAL A 1 280 ? 34.980 24.873 7.879 1.00 40.60 ? 280 VAL A CG2 1 ATOM 2063 N N . THR A 1 281 ? 35.787 25.015 12.428 1.00 31.42 ? 281 THR A N 1 ATOM 2064 C CA . THR A 1 281 ? 35.763 25.581 13.753 1.00 29.12 ? 281 THR A CA 1 ATOM 2065 C C . THR A 1 281 ? 36.798 26.647 13.894 1.00 24.12 ? 281 THR A C 1 ATOM 2066 O O . THR A 1 281 ? 37.711 26.729 13.077 1.00 24.79 ? 281 THR A O 1 ATOM 2067 C CB . THR A 1 281 ? 35.879 24.538 14.885 1.00 28.32 ? 281 THR A CB 1 ATOM 2068 O OG1 . THR A 1 281 ? 37.067 23.787 14.704 1.00 22.52 ? 281 THR A OG1 1 ATOM 2069 C CG2 . THR A 1 281 ? 34.691 23.601 14.839 1.00 19.72 ? 281 THR A CG2 1 ATOM 2070 N N . LEU A 1 282 ? 36.602 27.448 14.929 1.00 22.18 ? 282 LEU A N 1 ATOM 2071 C CA . LEU A 1 282 ? 37.472 28.534 15.261 1.00 20.42 ? 282 LEU A CA 1 ATOM 2072 C C . LEU A 1 282 ? 37.831 28.458 16.739 1.00 18.17 ? 282 LEU A C 1 ATOM 2073 O O . LEU A 1 282 ? 36.980 28.183 17.570 1.00 26.19 ? 282 LEU A O 1 ATOM 2074 C CB . LEU A 1 282 ? 36.774 29.861 14.958 1.00 17.26 ? 282 LEU A CB 1 ATOM 2075 C CG . LEU A 1 282 ? 37.758 31.021 15.144 1.00 21.67 ? 282 LEU A CG 1 ATOM 2076 C CD1 . LEU A 1 282 ? 38.764 31.067 14.005 1.00 19.38 ? 282 LEU A CD1 1 ATOM 2077 C CD2 . LEU A 1 282 ? 37.001 32.326 15.217 1.00 15.72 ? 282 LEU A CD2 1 ATOM 2078 N N . SER A 1 283 ? 39.099 28.681 17.033 1.00 19.73 ? 283 SER A N 1 ATOM 2079 C CA . SER A 1 283 ? 39.680 28.592 18.385 1.00 19.34 ? 283 SER A CA 1 ATOM 2080 C C . SER A 1 283 ? 40.812 29.577 18.482 1.00 25.11 ? 283 SER A C 1 ATOM 2081 O O . SER A 1 283 ? 41.481 29.957 17.509 1.00 22.73 ? 283 SER A O 1 ATOM 2082 C CB . SER A 1 283 ? 40.196 27.187 18.691 1.00 18.10 ? 283 SER A CB 1 ATOM 2083 O OG . SER A 1 283 ? 41.373 26.997 17.919 1.00 15.01 ? 283 SER A OG 1 ATOM 2084 N N . SER A 1 284 ? 40.970 30.019 19.684 1.00 20.20 ? 284 SER A N 1 ATOM 2085 C CA . SER A 1 284 ? 41.902 31.052 19.972 1.00 24.38 ? 284 SER A CA 1 ATOM 2086 C C . SER A 1 284 ? 43.377 30.717 20.102 1.00 35.58 ? 284 SER A C 1 ATOM 2087 O O . SER A 1 284 ? 44.228 31.407 19.523 1.00 29.77 ? 284 SER A O 1 ATOM 2088 C CB . SER A 1 284 ? 41.398 31.961 21.134 1.00 27.23 ? 284 SER A CB 1 ATOM 2089 O OG . SER A 1 284 ? 41.551 31.331 22.412 1.00 25.83 ? 284 SER A OG 1 ATOM 2090 N N . ASP A 1 285 ? 43.677 29.705 20.903 1.00 29.28 ? 285 ASP A N 1 ATOM 2091 C CA . ASP A 1 285 ? 45.026 29.358 21.244 1.00 29.43 ? 285 ASP A CA 1 ATOM 2092 C C . ASP A 1 285 ? 45.464 30.399 22.314 1.00 31.20 ? 285 ASP A C 1 ATOM 2093 O O . ASP A 1 285 ? 46.647 30.728 22.518 1.00 24.47 ? 285 ASP A O 1 ATOM 2094 C CB . ASP A 1 285 ? 45.956 29.302 20.022 1.00 31.71 ? 285 ASP A CB 1 ATOM 2095 C CG . ASP A 1 285 ? 47.248 28.631 20.378 1.00 47.30 ? 285 ASP A CG 1 ATOM 2096 O OD1 . ASP A 1 285 ? 47.361 27.943 21.377 1.00 33.17 ? 285 ASP A OD1 1 ATOM 2097 O OD2 . ASP A 1 285 ? 48.214 28.842 19.517 1.00 42.92 ? 285 ASP A OD2 1 ATOM 2098 N N . GLY A 1 286 ? 44.467 30.945 23.026 1.00 20.40 ? 286 GLY A N 1 ATOM 2099 C CA . GLY A 1 286 ? 44.682 31.958 24.036 1.00 7.85 ? 286 GLY A CA 1 ATOM 2100 C C . GLY A 1 286 ? 45.660 31.499 25.067 1.00 22.72 ? 286 GLY A C 1 ATOM 2101 O O . GLY A 1 286 ? 45.688 30.326 25.457 1.00 28.73 ? 286 GLY A O 1 ATOM 2102 N N . ASN A 1 287 ? 46.495 32.443 25.469 1.00 20.18 ? 287 ASN A N 1 ATOM 2103 C CA . ASN A 1 287 ? 47.520 32.176 26.465 1.00 24.08 ? 287 ASN A CA 1 ATOM 2104 C C . ASN A 1 287 ? 48.742 31.438 26.005 1.00 26.34 ? 287 ASN A C 1 ATOM 2105 O O . ASN A 1 287 ? 49.655 31.235 26.796 1.00 39.05 ? 287 ASN A O 1 ATOM 2106 C CB . ASN A 1 287 ? 47.001 31.622 27.795 1.00 22.84 ? 287 ASN A CB 1 ATOM 2107 C CG . ASN A 1 287 ? 46.689 32.838 28.619 1.00 55.58 ? 287 ASN A CG 1 ATOM 2108 O OD1 . ASN A 1 287 ? 45.924 33.711 28.176 1.00 64.78 ? 287 ASN A OD1 1 ATOM 2109 N ND2 . ASN A 1 287 ? 47.401 32.967 29.719 1.00 40.79 ? 287 ASN A ND2 1 ATOM 2110 N N . GLY A 1 288 ? 48.747 31.032 24.738 1.00 32.54 ? 288 GLY A N 1 ATOM 2111 C CA . GLY A 1 288 ? 49.892 30.352 24.166 1.00 38.78 ? 288 GLY A CA 1 ATOM 2112 C C . GLY A 1 288 ? 50.889 31.423 23.732 1.00 38.64 ? 288 GLY A C 1 ATOM 2113 O O . GLY A 1 288 ? 50.610 32.621 23.747 1.00 37.34 ? 288 GLY A O 1 ATOM 2114 N N . SER A 1 289 ? 52.069 31.023 23.333 1.00 45.80 ? 289 SER A N 1 ATOM 2115 C CA . SER A 1 289 ? 52.963 32.060 22.879 1.00 44.83 ? 289 SER A CA 1 ATOM 2116 C C . SER A 1 289 ? 52.874 32.136 21.347 1.00 47.80 ? 289 SER A C 1 ATOM 2117 O O . SER A 1 289 ? 52.390 31.218 20.656 1.00 49.88 ? 289 SER A O 1 ATOM 2118 C CB . SER A 1 289 ? 54.389 31.849 23.368 1.00 39.24 ? 289 SER A CB 1 ATOM 2119 O OG . SER A 1 289 ? 54.778 30.520 23.106 1.00 41.88 ? 289 SER A OG 1 ATOM 2120 N N . GLN A 1 290 ? 53.368 33.256 20.844 1.00 43.79 ? 290 GLN A N 1 ATOM 2121 C CA . GLN A 1 290 ? 53.471 33.598 19.448 1.00 43.05 ? 290 GLN A CA 1 ATOM 2122 C C . GLN A 1 290 ? 54.964 33.674 19.146 1.00 47.14 ? 290 GLN A C 1 ATOM 2123 O O . GLN A 1 290 ? 55.609 34.750 19.115 1.00 46.46 ? 290 GLN A O 1 ATOM 2124 C CB . GLN A 1 290 ? 52.798 34.956 19.217 1.00 50.61 ? 290 GLN A CB 1 ATOM 2125 C CG . GLN A 1 290 ? 51.314 34.947 19.635 1.00 85.09 ? 290 GLN A CG 1 ATOM 2126 C CD . GLN A 1 290 ? 50.650 36.254 19.249 1.00 100.00 ? 290 GLN A CD 1 ATOM 2127 O OE1 . GLN A 1 290 ? 49.468 36.281 18.820 1.00 100.00 ? 290 GLN A OE1 1 ATOM 2128 N NE2 . GLN A 1 290 ? 51.423 37.360 19.402 1.00 100.00 ? 290 GLN A NE2 1 ATOM 2129 N N . PRO A 1 291 ? 55.496 32.464 18.985 1.00 66.34 ? 291 PRO A N 1 ATOM 2130 C CA . PRO A 1 291 ? 56.907 32.261 18.707 1.00 68.13 ? 291 PRO A CA 1 ATOM 2131 C C . PRO A 1 291 ? 57.182 32.331 17.205 1.00 69.63 ? 291 PRO A C 1 ATOM 2132 O O . PRO A 1 291 ? 56.592 31.660 16.351 1.00 67.76 ? 291 PRO A O 1 ATOM 2133 C CB . PRO A 1 291 ? 57.261 30.889 19.308 1.00 65.54 ? 291 PRO A CB 1 ATOM 2134 C CG . PRO A 1 291 ? 55.949 30.232 19.737 1.00 67.61 ? 291 PRO A CG 1 ATOM 2135 C CD . PRO A 1 291 ? 54.830 31.166 19.302 1.00 65.17 ? 291 PRO A CD 1 ATOM 2136 N N . PHE A 1 292 ? 58.077 33.210 16.850 1.00 68.38 ? 292 PHE A N 1 ATOM 2137 C CA . PHE A 1 292 ? 58.368 33.320 15.442 1.00 63.80 ? 292 PHE A CA 1 ATOM 2138 C C . PHE A 1 292 ? 59.749 32.748 15.194 1.00 63.73 ? 292 PHE A C 1 ATOM 2139 O O . PHE A 1 292 ? 60.717 33.091 15.887 1.00 48.07 ? 292 PHE A O 1 ATOM 2140 C CB . PHE A 1 292 ? 58.114 34.747 14.920 1.00 65.27 ? 292 PHE A CB 1 ATOM 2141 C CG . PHE A 1 292 ? 56.636 35.065 14.978 1.00 88.15 ? 292 PHE A CG 1 ATOM 2142 C CD1 . PHE A 1 292 ? 55.970 35.320 16.182 1.00 100.00 ? 292 PHE A CD1 1 ATOM 2143 C CD2 . PHE A 1 292 ? 55.891 35.070 13.801 1.00 100.00 ? 292 PHE A CD2 1 ATOM 2144 C CE1 . PHE A 1 292 ? 54.605 35.606 16.219 1.00 100.00 ? 292 PHE A CE1 1 ATOM 2145 C CE2 . PHE A 1 292 ? 54.525 35.350 13.813 1.00 100.00 ? 292 PHE A CE2 1 ATOM 2146 C CZ . PHE A 1 292 ? 53.883 35.621 15.024 1.00 100.00 ? 292 PHE A CZ 1 ATOM 2147 N N . PHE A 1 293 ? 59.843 31.823 14.252 1.00 62.31 ? 293 PHE A N 1 ATOM 2148 C CA . PHE A 1 293 ? 61.143 31.234 14.034 1.00 65.23 ? 293 PHE A CA 1 ATOM 2149 C C . PHE A 1 293 ? 61.735 31.622 12.701 1.00 73.54 ? 293 PHE A C 1 ATOM 2150 O O . PHE A 1 293 ? 61.002 31.769 11.716 1.00 78.84 ? 293 PHE A O 1 ATOM 2151 C CB . PHE A 1 293 ? 61.146 29.699 14.248 1.00 66.63 ? 293 PHE A CB 1 ATOM 2152 C CG . PHE A 1 293 ? 60.911 29.210 15.667 1.00 67.19 ? 293 PHE A CG 1 ATOM 2153 C CD1 . PHE A 1 293 ? 59.619 29.065 16.186 1.00 66.90 ? 293 PHE A CD1 1 ATOM 2154 C CD2 . PHE A 1 293 ? 61.984 28.834 16.479 1.00 72.23 ? 293 PHE A CD2 1 ATOM 2155 C CE1 . PHE A 1 293 ? 59.399 28.578 17.476 1.00 69.08 ? 293 PHE A CE1 1 ATOM 2156 C CE2 . PHE A 1 293 ? 61.790 28.352 17.777 1.00 77.25 ? 293 PHE A CE2 1 ATOM 2157 C CZ . PHE A 1 293 ? 60.491 28.230 18.274 1.00 75.32 ? 293 PHE A CZ 1 ATOM 2158 N N . ASP A 1 294 ? 63.066 31.784 12.702 1.00 70.59 ? 294 ASP A N 1 ATOM 2159 C CA . ASP A 1 294 ? 63.874 32.138 11.551 1.00 76.41 ? 294 ASP A CA 1 ATOM 2160 C C . ASP A 1 294 ? 63.911 31.019 10.492 1.00 84.23 ? 294 ASP A C 1 ATOM 2161 O O . ASP A 1 294 ? 63.030 30.151 10.408 1.00 65.34 ? 294 ASP A O 1 ATOM 2162 C CB . ASP A 1 294 ? 65.321 32.490 12.007 1.00 79.32 ? 294 ASP A CB 1 ATOM 2163 C CG . ASP A 1 294 ? 66.216 33.239 11.043 1.00 100.00 ? 294 ASP A CG 1 ATOM 2164 O OD1 . ASP A 1 294 ? 65.829 33.744 9.980 1.00 100.00 ? 294 ASP A OD1 1 ATOM 2165 O OD2 . ASP A 1 294 ? 67.438 33.287 11.495 1.00 100.00 ? 294 ASP A OD2 1 ATOM 2166 N N . ASP A 1 295 ? 64.987 31.108 9.687 1.00 85.38 ? 295 ASP A N 1 ATOM 2167 C CA . ASP A 1 295 ? 65.364 30.237 8.606 1.00 92.28 ? 295 ASP A CA 1 ATOM 2168 C C . ASP A 1 295 ? 66.109 29.041 9.190 1.00 97.82 ? 295 ASP A C 1 ATOM 2169 O O . ASP A 1 295 ? 65.894 27.887 8.796 1.00 100.00 ? 295 ASP A O 1 ATOM 2170 C CB . ASP A 1 295 ? 66.266 30.974 7.609 1.00 99.13 ? 295 ASP A CB 1 ATOM 2171 C CG . ASP A 1 295 ? 65.509 31.995 6.752 1.00 100.00 ? 295 ASP A CG 1 ATOM 2172 O OD1 . ASP A 1 295 ? 64.351 31.770 6.395 1.00 100.00 ? 295 ASP A OD1 1 ATOM 2173 O OD2 . ASP A 1 295 ? 66.206 33.077 6.458 1.00 100.00 ? 295 ASP A OD2 1 ATOM 2174 N N . GLU A 1 296 ? 66.980 29.311 10.170 1.00 91.05 ? 296 GLU A N 1 ATOM 2175 C CA . GLU A 1 296 ? 67.730 28.227 10.782 1.00 90.95 ? 296 GLU A CA 1 ATOM 2176 C C . GLU A 1 296 ? 67.034 27.590 11.977 1.00 77.77 ? 296 GLU A C 1 ATOM 2177 O O . GLU A 1 296 ? 67.604 26.802 12.730 1.00 69.95 ? 296 GLU A O 1 ATOM 2178 C CB . GLU A 1 296 ? 69.214 28.556 11.024 1.00 96.24 ? 296 GLU A CB 1 ATOM 2179 C CG . GLU A 1 296 ? 70.000 28.872 9.726 1.00 100.00 ? 296 GLU A CG 1 ATOM 2180 C CD . GLU A 1 296 ? 71.404 29.428 9.961 1.00 100.00 ? 296 GLU A CD 1 ATOM 2181 O OE1 . GLU A 1 296 ? 72.049 29.151 11.005 1.00 100.00 ? 296 GLU A OE1 1 ATOM 2182 O OE2 . GLU A 1 296 ? 71.856 30.165 8.950 1.00 100.00 ? 296 GLU A OE2 1 ATOM 2183 N N . GLY A 1 297 ? 65.761 27.958 12.127 1.00 70.41 ? 297 GLY A N 1 ATOM 2184 C CA . GLY A 1 297 ? 64.841 27.516 13.170 1.00 61.04 ? 297 GLY A CA 1 ATOM 2185 C C . GLY A 1 297 ? 65.106 28.267 14.473 1.00 68.12 ? 297 GLY A C 1 ATOM 2186 O O . GLY A 1 297 ? 64.879 27.773 15.565 1.00 73.64 ? 297 GLY A O 1 ATOM 2187 N N . ASN A 1 298 ? 65.581 29.506 14.318 1.00 63.66 ? 298 ASN A N 1 ATOM 2188 C CA . ASN A 1 298 ? 65.914 30.304 15.472 1.00 64.26 ? 298 ASN A CA 1 ATOM 2189 C C . ASN A 1 298 ? 64.784 31.243 15.860 1.00 61.25 ? 298 ASN A C 1 ATOM 2190 O O . ASN A 1 298 ? 64.205 31.892 14.987 1.00 43.90 ? 298 ASN A O 1 ATOM 2191 C CB . ASN A 1 298 ? 67.256 31.052 15.293 1.00 64.29 ? 298 ASN A CB 1 ATOM 2192 C CG . ASN A 1 298 ? 68.406 30.082 15.033 1.00 95.53 ? 298 ASN A CG 1 ATOM 2193 O OD1 . ASN A 1 298 ? 68.386 28.917 15.504 1.00 47.58 ? 298 ASN A OD1 1 ATOM 2194 N ND2 . ASN A 1 298 ? 69.427 30.526 14.346 1.00 69.02 ? 298 ASN A ND2 1 ATOM 2195 N N . LEU A 1 299 ? 64.462 31.307 17.161 1.00 58.43 ? 299 LEU A N 1 ATOM 2196 C CA . LEU A 1 299 ? 63.415 32.209 17.594 1.00 68.73 ? 299 LEU A CA 1 ATOM 2197 C C . LEU A 1 299 ? 63.903 33.645 17.420 1.00 76.52 ? 299 LEU A C 1 ATOM 2198 O O . LEU A 1 299 ? 65.103 33.953 17.606 1.00 73.91 ? 299 LEU A O 1 ATOM 2199 C CB . LEU A 1 299 ? 62.837 31.969 19.026 1.00 71.88 ? 299 LEU A CB 1 ATOM 2200 C CG . LEU A 1 299 ? 61.865 33.060 19.501 1.00 68.10 ? 299 LEU A CG 1 ATOM 2201 C CD1 . LEU A 1 299 ? 60.550 32.411 19.884 1.00 66.60 ? 299 LEU A CD1 1 ATOM 2202 C CD2 . LEU A 1 299 ? 62.422 33.825 20.701 1.00 77.58 ? 299 LEU A CD2 1 ATOM 2203 N N . THR A 1 300 ? 62.935 34.510 17.129 1.00 64.85 ? 300 THR A N 1 ATOM 2204 C CA . THR A 1 300 ? 63.144 35.906 16.875 1.00 58.36 ? 300 THR A CA 1 ATOM 2205 C C . THR A 1 300 ? 62.291 36.803 17.744 1.00 62.74 ? 300 THR A C 1 ATOM 2206 O O . THR A 1 300 ? 62.712 37.627 18.558 1.00 62.22 ? 300 THR A O 1 ATOM 2207 C CB . THR A 1 300 ? 62.652 36.091 15.421 1.00 81.61 ? 300 THR A CB 1 ATOM 2208 O OG1 . THR A 1 300 ? 62.887 34.907 14.680 1.00 95.96 ? 300 THR A OG1 1 ATOM 2209 C CG2 . THR A 1 300 ? 63.315 37.296 14.765 1.00 100.00 ? 300 THR A CG2 1 ATOM 2210 N N . HIS A 1 301 ? 61.035 36.583 17.501 1.00 57.25 ? 301 HIS A N 1 ATOM 2211 C CA . HIS A 1 301 ? 59.984 37.300 18.095 1.00 55.17 ? 301 HIS A CA 1 ATOM 2212 C C . HIS A 1 301 ? 59.140 36.279 18.855 1.00 57.66 ? 301 HIS A C 1 ATOM 2213 O O . HIS A 1 301 ? 59.112 35.106 18.463 1.00 42.87 ? 301 HIS A O 1 ATOM 2214 C CB . HIS A 1 301 ? 59.338 37.926 16.806 1.00 63.04 ? 301 HIS A CB 1 ATOM 2215 C CG . HIS A 1 301 ? 58.088 38.691 16.942 1.00 85.55 ? 301 HIS A CG 1 ATOM 2216 N ND1 . HIS A 1 301 ? 56.867 38.099 16.793 1.00 95.78 ? 301 HIS A ND1 1 ATOM 2217 C CD2 . HIS A 1 301 ? 57.889 39.992 17.291 1.00 100.00 ? 301 HIS A CD2 1 ATOM 2218 C CE1 . HIS A 1 301 ? 55.950 39.017 16.992 1.00 100.00 ? 301 HIS A CE1 1 ATOM 2219 N NE2 . HIS A 1 301 ? 56.529 40.172 17.327 1.00 100.00 ? 301 HIS A NE2 1 ATOM 2220 N N . ILE A 1 302 ? 58.515 36.712 19.960 1.00 47.47 ? 302 ILE A N 1 ATOM 2221 C CA . ILE A 1 302 ? 57.646 35.887 20.785 1.00 48.50 ? 302 ILE A CA 1 ATOM 2222 C C . ILE A 1 302 ? 56.581 36.750 21.485 1.00 68.07 ? 302 ILE A C 1 ATOM 2223 O O . ILE A 1 302 ? 56.910 37.761 22.098 1.00 64.43 ? 302 ILE A O 1 ATOM 2224 C CB . ILE A 1 302 ? 58.427 35.052 21.798 1.00 48.76 ? 302 ILE A CB 1 ATOM 2225 C CG1 . ILE A 1 302 ? 57.524 34.018 22.469 1.00 39.26 ? 302 ILE A CG1 1 ATOM 2226 C CG2 . ILE A 1 302 ? 59.151 35.928 22.824 1.00 48.88 ? 302 ILE A CG2 1 ATOM 2227 C CD1 . ILE A 1 302 ? 58.112 32.605 22.412 1.00 54.48 ? 302 ILE A CD1 1 ATOM 2228 N N . GLY A 1 303 ? 55.300 36.342 21.366 1.00 62.68 ? 303 GLY A N 1 ATOM 2229 C CA . GLY A 1 303 ? 54.179 37.063 21.984 1.00 61.97 ? 303 GLY A CA 1 ATOM 2230 C C . GLY A 1 303 ? 53.119 36.197 22.661 1.00 43.21 ? 303 GLY A C 1 ATOM 2231 O O . GLY A 1 303 ? 53.190 34.961 22.662 1.00 41.86 ? 303 GLY A O 1 ATOM 2232 N N . VAL A 1 304 ? 52.110 36.834 23.249 1.00 46.19 ? 304 VAL A N 1 ATOM 2233 C CA . VAL A 1 304 ? 51.067 36.052 23.915 1.00 48.48 ? 304 VAL A CA 1 ATOM 2234 C C . VAL A 1 304 ? 49.602 36.325 23.543 1.00 41.98 ? 304 VAL A C 1 ATOM 2235 O O . VAL A 1 304 ? 49.036 37.389 23.771 1.00 52.70 ? 304 VAL A O 1 ATOM 2236 C CB . VAL A 1 304 ? 51.222 35.978 25.411 1.00 34.69 ? 304 VAL A CB 1 ATOM 2237 C CG1 . VAL A 1 304 ? 51.061 37.401 25.916 1.00 40.24 ? 304 VAL A CG1 1 ATOM 2238 C CG2 . VAL A 1 304 ? 50.113 35.077 25.949 1.00 25.25 ? 304 VAL A CG2 1 ATOM 2239 N N . ALA A 1 305 ? 48.995 35.279 23.000 1.00 28.73 ? 305 ALA A N 1 ATOM 2240 C CA . ALA A 1 305 ? 47.617 35.292 22.564 1.00 21.85 ? 305 ALA A CA 1 ATOM 2241 C C . ALA A 1 305 ? 46.552 35.547 23.636 1.00 22.66 ? 305 ALA A C 1 ATOM 2242 O O . ALA A 1 305 ? 46.599 35.075 24.771 1.00 39.70 ? 305 ALA A O 1 ATOM 2243 C CB . ALA A 1 305 ? 47.303 34.059 21.718 1.00 14.43 ? 305 ALA A CB 1 ATOM 2244 N N . GLY A 1 306 ? 45.546 36.294 23.186 1.00 34.77 ? 306 GLY A N 1 ATOM 2245 C CA . GLY A 1 306 ? 44.351 36.713 23.897 1.00 36.72 ? 306 GLY A CA 1 ATOM 2246 C C . GLY A 1 306 ? 43.102 36.115 23.236 1.00 16.76 ? 306 GLY A C 1 ATOM 2247 O O . GLY A 1 306 ? 43.197 35.289 22.323 1.00 22.16 ? 306 GLY A O 1 ATOM 2248 N N . PHE A 1 307 ? 41.935 36.523 23.725 1.00 28.29 ? 307 PHE A N 1 ATOM 2249 C CA . PHE A 1 307 ? 40.677 35.988 23.257 1.00 28.55 ? 307 PHE A CA 1 ATOM 2250 C C . PHE A 1 307 ? 39.827 36.932 22.426 1.00 32.26 ? 307 PHE A C 1 ATOM 2251 O O . PHE A 1 307 ? 38.801 36.547 21.879 1.00 31.87 ? 307 PHE A O 1 ATOM 2252 C CB . PHE A 1 307 ? 39.896 35.321 24.414 1.00 27.99 ? 307 PHE A CB 1 ATOM 2253 C CG . PHE A 1 307 ? 40.730 34.318 25.229 1.00 32.17 ? 307 PHE A CG 1 ATOM 2254 C CD1 . PHE A 1 307 ? 41.479 34.719 26.344 1.00 41.25 ? 307 PHE A CD1 1 ATOM 2255 C CD2 . PHE A 1 307 ? 40.719 32.954 24.924 1.00 20.38 ? 307 PHE A CD2 1 ATOM 2256 C CE1 . PHE A 1 307 ? 42.209 33.811 27.114 1.00 43.93 ? 307 PHE A CE1 1 ATOM 2257 C CE2 . PHE A 1 307 ? 41.449 32.030 25.672 1.00 26.29 ? 307 PHE A CE2 1 ATOM 2258 C CZ . PHE A 1 307 ? 42.200 32.457 26.772 1.00 26.40 ? 307 PHE A CZ 1 ATOM 2259 N N . GLU A 1 308 ? 40.262 38.172 22.315 1.00 24.91 ? 308 GLU A N 1 ATOM 2260 C CA . GLU A 1 308 ? 39.543 39.165 21.516 1.00 27.24 ? 308 GLU A CA 1 ATOM 2261 C C . GLU A 1 308 ? 39.425 38.789 20.025 1.00 22.64 ? 308 GLU A C 1 ATOM 2262 O O . GLU A 1 308 ? 38.470 39.142 19.340 1.00 26.78 ? 308 GLU A O 1 ATOM 2263 C CB . GLU A 1 308 ? 40.099 40.586 21.755 1.00 21.51 ? 308 GLU A CB 1 ATOM 2264 C CG . GLU A 1 308 ? 41.428 40.800 21.000 1.00 43.97 ? 308 GLU A CG 1 ATOM 2265 C CD . GLU A 1 308 ? 42.599 40.233 21.750 1.00 85.69 ? 308 GLU A CD 1 ATOM 2266 O OE1 . GLU A 1 308 ? 42.646 40.209 22.962 1.00 55.53 ? 308 GLU A OE1 1 ATOM 2267 O OE2 . GLU A 1 308 ? 43.561 39.791 20.974 1.00 40.24 ? 308 GLU A OE2 1 ATOM 2268 N N . THR A 1 309 ? 40.352 37.995 19.508 1.00 22.18 ? 309 THR A N 1 ATOM 2269 C CA . THR A 1 309 ? 40.256 37.629 18.125 1.00 12.24 ? 309 THR A CA 1 ATOM 2270 C C . THR A 1 309 ? 39.012 36.862 17.792 1.00 26.09 ? 309 THR A C 1 ATOM 2271 O O . THR A 1 309 ? 38.604 36.799 16.652 1.00 29.52 ? 309 THR A O 1 ATOM 2272 C CB . THR A 1 309 ? 41.533 36.941 17.659 1.00 30.43 ? 309 THR A CB 1 ATOM 2273 O OG1 . THR A 1 309 ? 41.679 35.759 18.409 1.00 26.97 ? 309 THR A OG1 1 ATOM 2274 C CG2 . THR A 1 309 ? 42.684 37.882 17.960 1.00 23.06 ? 309 THR A CG2 1 ATOM 2275 N N . LEU A 1 310 ? 38.398 36.251 18.767 1.00 30.26 ? 310 LEU A N 1 ATOM 2276 C CA . LEU A 1 310 ? 37.213 35.492 18.449 1.00 21.83 ? 310 LEU A CA 1 ATOM 2277 C C . LEU A 1 310 ? 36.055 36.390 17.969 1.00 20.63 ? 310 LEU A C 1 ATOM 2278 O O . LEU A 1 310 ? 35.562 36.286 16.856 1.00 23.72 ? 310 LEU A O 1 ATOM 2279 C CB . LEU A 1 310 ? 36.807 34.617 19.665 1.00 23.24 ? 310 LEU A CB 1 ATOM 2280 C CG . LEU A 1 310 ? 37.869 33.575 20.100 1.00 26.91 ? 310 LEU A CG 1 ATOM 2281 C CD1 . LEU A 1 310 ? 37.456 32.971 21.427 1.00 18.73 ? 310 LEU A CD1 1 ATOM 2282 C CD2 . LEU A 1 310 ? 38.076 32.457 19.058 1.00 20.66 ? 310 LEU A CD2 1 ATOM 2283 N N . LEU A 1 311 ? 35.637 37.300 18.834 1.00 21.72 ? 311 LEU A N 1 ATOM 2284 C CA . LEU A 1 311 ? 34.582 38.200 18.513 1.00 31.99 ? 311 LEU A CA 1 ATOM 2285 C C . LEU A 1 311 ? 34.975 38.998 17.302 1.00 29.97 ? 311 LEU A C 1 ATOM 2286 O O . LEU A 1 311 ? 34.209 39.276 16.388 1.00 20.90 ? 311 LEU A O 1 ATOM 2287 C CB . LEU A 1 311 ? 34.387 39.129 19.720 1.00 38.77 ? 311 LEU A CB 1 ATOM 2288 C CG . LEU A 1 311 ? 33.129 39.991 19.614 1.00 34.35 ? 311 LEU A CG 1 ATOM 2289 C CD1 . LEU A 1 311 ? 31.907 39.123 19.398 1.00 24.85 ? 311 LEU A CD1 1 ATOM 2290 C CD2 . LEU A 1 311 ? 32.935 40.825 20.872 1.00 28.48 ? 311 LEU A CD2 1 ATOM 2291 N N . GLU A 1 312 ? 36.230 39.351 17.267 1.00 24.36 ? 312 GLU A N 1 ATOM 2292 C CA . GLU A 1 312 ? 36.648 40.118 16.135 1.00 23.85 ? 312 GLU A CA 1 ATOM 2293 C C . GLU A 1 312 ? 36.349 39.467 14.791 1.00 31.86 ? 312 GLU A C 1 ATOM 2294 O O . GLU A 1 312 ? 35.975 40.127 13.829 1.00 39.73 ? 312 GLU A O 1 ATOM 2295 C CB . GLU A 1 312 ? 38.127 40.468 16.270 1.00 30.78 ? 312 GLU A CB 1 ATOM 2296 C CG . GLU A 1 312 ? 38.358 41.574 17.331 1.00 58.79 ? 312 GLU A CG 1 ATOM 2297 C CD . GLU A 1 312 ? 39.803 41.803 17.683 1.00 100.00 ? 312 GLU A CD 1 ATOM 2298 O OE1 . GLU A 1 312 ? 40.722 41.162 17.171 1.00 48.64 ? 312 GLU A OE1 1 ATOM 2299 O OE2 . GLU A 1 312 ? 39.964 42.779 18.583 1.00 72.69 ? 312 GLU A OE2 1 ATOM 2300 N N . THR A 1 313 ? 36.550 38.180 14.747 1.00 21.82 ? 313 THR A N 1 ATOM 2301 C CA . THR A 1 313 ? 36.365 37.389 13.562 1.00 29.82 ? 313 THR A CA 1 ATOM 2302 C C . THR A 1 313 ? 34.900 37.409 13.142 1.00 31.09 ? 313 THR A C 1 ATOM 2303 O O . THR A 1 313 ? 34.574 37.645 11.983 1.00 36.27 ? 313 THR A O 1 ATOM 2304 C CB . THR A 1 313 ? 36.968 35.973 13.761 1.00 21.99 ? 313 THR A CB 1 ATOM 2305 O OG1 . THR A 1 313 ? 38.290 36.102 14.214 1.00 24.36 ? 313 THR A OG1 1 ATOM 2306 C CG2 . THR A 1 313 ? 37.081 35.227 12.469 1.00 4.68 ? 313 THR A CG2 1 ATOM 2307 N N . VAL A 1 314 ? 34.024 37.212 14.110 1.00 25.80 ? 314 VAL A N 1 ATOM 2308 C CA . VAL A 1 314 ? 32.602 37.225 13.869 1.00 25.99 ? 314 VAL A CA 1 ATOM 2309 C C . VAL A 1 314 ? 32.198 38.554 13.219 1.00 39.98 ? 314 VAL A C 1 ATOM 2310 O O . VAL A 1 314 ? 31.582 38.650 12.151 1.00 35.86 ? 314 VAL A O 1 ATOM 2311 C CB . VAL A 1 314 ? 31.894 36.992 15.181 1.00 27.25 ? 314 VAL A CB 1 ATOM 2312 C CG1 . VAL A 1 314 ? 30.406 37.210 14.965 1.00 28.37 ? 314 VAL A CG1 1 ATOM 2313 C CG2 . VAL A 1 314 ? 32.154 35.560 15.648 1.00 24.99 ? 314 VAL A CG2 1 ATOM 2314 N N . GLN A 1 315 ? 32.610 39.606 13.880 1.00 26.41 ? 315 GLN A N 1 ATOM 2315 C CA . GLN A 1 315 ? 32.376 40.929 13.410 1.00 27.89 ? 315 GLN A CA 1 ATOM 2316 C C . GLN A 1 315 ? 32.750 41.086 11.933 1.00 47.92 ? 315 GLN A C 1 ATOM 2317 O O . GLN A 1 315 ? 31.910 41.370 11.065 1.00 52.83 ? 315 GLN A O 1 ATOM 2318 C CB . GLN A 1 315 ? 33.181 41.865 14.290 1.00 21.64 ? 315 GLN A CB 1 ATOM 2319 C CG . GLN A 1 315 ? 32.485 42.037 15.641 1.00 31.38 ? 315 GLN A CG 1 ATOM 2320 C CD . GLN A 1 315 ? 33.319 42.879 16.599 1.00 61.14 ? 315 GLN A CD 1 ATOM 2321 O OE1 . GLN A 1 315 ? 32.836 43.363 17.646 1.00 38.64 ? 315 GLN A OE1 1 ATOM 2322 N NE2 . GLN A 1 315 ? 34.582 43.069 16.229 1.00 36.32 ? 315 GLN A NE2 1 ATOM 2323 N N . VAL A 1 316 ? 34.033 40.890 11.672 1.00 30.83 ? 316 VAL A N 1 ATOM 2324 C CA . VAL A 1 316 ? 34.541 40.940 10.327 1.00 32.78 ? 316 VAL A CA 1 ATOM 2325 C C . VAL A 1 316 ? 33.718 40.139 9.350 1.00 33.86 ? 316 VAL A C 1 ATOM 2326 O O . VAL A 1 316 ? 33.407 40.608 8.243 1.00 28.22 ? 316 VAL A O 1 ATOM 2327 C CB . VAL A 1 316 ? 35.934 40.346 10.286 1.00 31.37 ? 316 VAL A CB 1 ATOM 2328 C CG1 . VAL A 1 316 ? 36.490 40.319 8.847 1.00 23.60 ? 316 VAL A CG1 1 ATOM 2329 C CG2 . VAL A 1 316 ? 36.799 41.242 11.144 1.00 21.70 ? 316 VAL A CG2 1 ATOM 2330 N N . LEU A 1 317 ? 33.409 38.902 9.727 1.00 31.21 ? 317 LEU A N 1 ATOM 2331 C CA . LEU A 1 317 ? 32.655 38.060 8.806 1.00 37.30 ? 317 LEU A CA 1 ATOM 2332 C C . LEU A 1 317 ? 31.384 38.732 8.301 1.00 39.00 ? 317 LEU A C 1 ATOM 2333 O O . LEU A 1 317 ? 31.090 38.826 7.112 1.00 38.34 ? 317 LEU A O 1 ATOM 2334 C CB . LEU A 1 317 ? 32.313 36.710 9.422 1.00 36.95 ? 317 LEU A CB 1 ATOM 2335 C CG . LEU A 1 317 ? 33.491 35.769 9.424 1.00 38.07 ? 317 LEU A CG 1 ATOM 2336 C CD1 . LEU A 1 317 ? 33.195 34.677 10.434 1.00 25.70 ? 317 LEU A CD1 1 ATOM 2337 C CD2 . LEU A 1 317 ? 33.713 35.170 8.044 1.00 19.85 ? 317 LEU A CD2 1 ATOM 2338 N N . VAL A 1 318 ? 30.622 39.166 9.274 1.00 47.07 ? 318 VAL A N 1 ATOM 2339 C CA . VAL A 1 318 ? 29.370 39.840 9.065 1.00 43.98 ? 318 VAL A CA 1 ATOM 2340 C C . VAL A 1 318 ? 29.619 41.132 8.318 1.00 49.16 ? 318 VAL A C 1 ATOM 2341 O O . VAL A 1 318 ? 29.176 41.331 7.201 1.00 46.47 ? 318 VAL A O 1 ATOM 2342 C CB . VAL A 1 318 ? 28.766 40.132 10.428 1.00 37.18 ? 318 VAL A CB 1 ATOM 2343 C CG1 . VAL A 1 318 ? 27.525 40.976 10.246 1.00 39.39 ? 318 VAL A CG1 1 ATOM 2344 C CG2 . VAL A 1 318 ? 28.368 38.822 11.092 1.00 27.45 ? 318 VAL A CG2 1 ATOM 2345 N N . LYS A 1 319 ? 30.389 41.983 8.963 1.00 36.77 ? 319 LYS A N 1 ATOM 2346 C CA . LYS A 1 319 ? 30.768 43.266 8.454 1.00 33.22 ? 319 LYS A CA 1 ATOM 2347 C C . LYS A 1 319 ? 31.545 43.338 7.129 1.00 47.89 ? 319 LYS A C 1 ATOM 2348 O O . LYS A 1 319 ? 31.218 44.155 6.285 1.00 66.23 ? 319 LYS A O 1 ATOM 2349 C CB . LYS A 1 319 ? 31.483 44.044 9.524 1.00 51.21 ? 319 LYS A CB 1 ATOM 2350 C CG . LYS A 1 319 ? 32.536 44.977 8.977 1.00 91.79 ? 319 LYS A CG 1 ATOM 2351 C CD . LYS A 1 319 ? 33.718 45.161 9.916 1.00 100.00 ? 319 LYS A CD 1 ATOM 2352 C CE . LYS A 1 319 ? 34.870 45.927 9.321 1.00 100.00 ? 319 LYS A CE 1 ATOM 2353 N NZ . LYS A 1 319 ? 36.109 45.837 10.076 1.00 100.00 ? 319 LYS A NZ 1 ATOM 2354 N N . ASP A 1 320 ? 32.597 42.576 6.912 1.00 34.34 ? 320 ASP A N 1 ATOM 2355 C CA . ASP A 1 320 ? 33.300 42.713 5.635 1.00 25.37 ? 320 ASP A CA 1 ATOM 2356 C C . ASP A 1 320 ? 33.114 41.511 4.773 1.00 35.81 ? 320 ASP A C 1 ATOM 2357 O O . ASP A 1 320 ? 33.757 41.403 3.744 1.00 45.67 ? 320 ASP A O 1 ATOM 2358 C CB . ASP A 1 320 ? 34.827 42.672 5.779 1.00 35.25 ? 320 ASP A CB 1 ATOM 2359 C CG . ASP A 1 320 ? 35.466 43.753 6.577 1.00 41.16 ? 320 ASP A CG 1 ATOM 2360 O OD1 . ASP A 1 320 ? 35.094 44.905 6.528 1.00 77.93 ? 320 ASP A OD1 1 ATOM 2361 O OD2 . ASP A 1 320 ? 36.481 43.327 7.272 1.00 74.53 ? 320 ASP A OD2 1 ATOM 2362 N N . TYR A 1 321 ? 32.325 40.560 5.193 1.00 26.80 ? 321 TYR A N 1 ATOM 2363 C CA . TYR A 1 321 ? 32.280 39.447 4.289 1.00 31.89 ? 321 TYR A CA 1 ATOM 2364 C C . TYR A 1 321 ? 30.896 39.070 3.877 1.00 35.88 ? 321 TYR A C 1 ATOM 2365 O O . TYR A 1 321 ? 30.769 38.188 3.034 1.00 34.36 ? 321 TYR A O 1 ATOM 2366 C CB . TYR A 1 321 ? 32.977 38.221 4.870 1.00 39.18 ? 321 TYR A CB 1 ATOM 2367 C CG . TYR A 1 321 ? 34.458 38.257 4.697 1.00 39.96 ? 321 TYR A CG 1 ATOM 2368 C CD1 . TYR A 1 321 ? 35.263 39.032 5.536 1.00 35.88 ? 321 TYR A CD1 1 ATOM 2369 C CD2 . TYR A 1 321 ? 35.066 37.499 3.697 1.00 43.80 ? 321 TYR A CD2 1 ATOM 2370 C CE1 . TYR A 1 321 ? 36.650 39.035 5.380 1.00 38.30 ? 321 TYR A CE1 1 ATOM 2371 C CE2 . TYR A 1 321 ? 36.453 37.490 3.529 1.00 36.49 ? 321 TYR A CE2 1 ATOM 2372 C CZ . TYR A 1 321 ? 37.247 38.270 4.372 1.00 19.11 ? 321 TYR A CZ 1 ATOM 2373 O OH . TYR A 1 321 ? 38.627 38.285 4.231 1.00 42.63 ? 321 TYR A OH 1 ATOM 2374 N N . ASP A 1 322 ? 29.876 39.690 4.471 1.00 24.96 ? 322 ASP A N 1 ATOM 2375 C CA . ASP A 1 322 ? 28.546 39.307 4.029 1.00 36.58 ? 322 ASP A CA 1 ATOM 2376 C C . ASP A 1 322 ? 28.123 37.944 4.497 1.00 38.72 ? 322 ASP A C 1 ATOM 2377 O O . ASP A 1 322 ? 27.398 37.253 3.791 1.00 33.57 ? 322 ASP A O 1 ATOM 2378 C CB . ASP A 1 322 ? 28.292 39.454 2.508 1.00 28.41 ? 322 ASP A CB 1 ATOM 2379 C CG . ASP A 1 322 ? 28.228 40.889 2.101 1.00 34.62 ? 322 ASP A CG 1 ATOM 2380 O OD1 . ASP A 1 322 ? 27.552 41.704 2.717 1.00 47.25 ? 322 ASP A OD1 1 ATOM 2381 O OD2 . ASP A 1 322 ? 29.043 41.200 1.133 1.00 33.09 ? 322 ASP A OD2 1 ATOM 2382 N N . PHE A 1 323 ? 28.553 37.583 5.676 1.00 23.20 ? 323 PHE A N 1 ATOM 2383 C CA . PHE A 1 323 ? 28.131 36.326 6.230 1.00 33.47 ? 323 PHE A CA 1 ATOM 2384 C C . PHE A 1 323 ? 26.908 36.639 7.082 1.00 32.96 ? 323 PHE A C 1 ATOM 2385 O O . PHE A 1 323 ? 26.784 37.727 7.633 1.00 29.42 ? 323 PHE A O 1 ATOM 2386 C CB . PHE A 1 323 ? 29.198 35.751 7.183 1.00 35.20 ? 323 PHE A CB 1 ATOM 2387 C CG . PHE A 1 323 ? 29.982 34.641 6.567 1.00 37.32 ? 323 PHE A CG 1 ATOM 2388 C CD1 . PHE A 1 323 ? 30.918 34.877 5.555 1.00 44.22 ? 323 PHE A CD1 1 ATOM 2389 C CD2 . PHE A 1 323 ? 29.802 33.334 7.009 1.00 42.14 ? 323 PHE A CD2 1 ATOM 2390 C CE1 . PHE A 1 323 ? 31.651 33.840 4.975 1.00 41.05 ? 323 PHE A CE1 1 ATOM 2391 C CE2 . PHE A 1 323 ? 30.531 32.286 6.444 1.00 44.36 ? 323 PHE A CE2 1 ATOM 2392 C CZ . PHE A 1 323 ? 31.461 32.539 5.435 1.00 31.66 ? 323 PHE A CZ 1 ATOM 2393 N N . SER A 1 324 ? 25.991 35.701 7.177 1.00 33.19 ? 324 SER A N 1 ATOM 2394 C CA . SER A 1 324 ? 24.851 35.936 7.997 1.00 28.64 ? 324 SER A CA 1 ATOM 2395 C C . SER A 1 324 ? 25.354 35.881 9.416 1.00 37.25 ? 324 SER A C 1 ATOM 2396 O O . SER A 1 324 ? 26.375 35.220 9.662 1.00 26.71 ? 324 SER A O 1 ATOM 2397 C CB . SER A 1 324 ? 23.827 34.831 7.819 1.00 24.87 ? 324 SER A CB 1 ATOM 2398 O OG . SER A 1 324 ? 24.448 33.600 7.330 1.00 66.16 ? 324 SER A OG 1 ATOM 2399 N N . ILE A 1 325 ? 24.694 36.578 10.331 1.00 31.81 ? 325 ILE A N 1 ATOM 2400 C CA . ILE A 1 325 ? 25.163 36.519 11.701 1.00 33.31 ? 325 ILE A CA 1 ATOM 2401 C C . ILE A 1 325 ? 25.157 35.048 12.121 1.00 33.74 ? 325 ILE A C 1 ATOM 2402 O O . ILE A 1 325 ? 26.055 34.514 12.773 1.00 28.69 ? 325 ILE A O 1 ATOM 2403 C CB . ILE A 1 325 ? 24.223 37.290 12.630 1.00 32.61 ? 325 ILE A CB 1 ATOM 2404 C CG1 . ILE A 1 325 ? 24.442 38.793 12.568 1.00 40.37 ? 325 ILE A CG1 1 ATOM 2405 C CG2 . ILE A 1 325 ? 24.429 36.850 14.078 1.00 28.99 ? 325 ILE A CG2 1 ATOM 2406 C CD1 . ILE A 1 325 ? 23.563 39.545 13.575 1.00 23.95 ? 325 ILE A CD1 1 ATOM 2407 N N . SER A 1 326 ? 24.091 34.415 11.697 1.00 24.30 ? 326 SER A N 1 ATOM 2408 C CA . SER A 1 326 ? 23.869 33.040 11.974 1.00 25.68 ? 326 SER A CA 1 ATOM 2409 C C . SER A 1 326 ? 25.007 32.202 11.525 1.00 26.84 ? 326 SER A C 1 ATOM 2410 O O . SER A 1 326 ? 25.466 31.342 12.244 1.00 38.27 ? 326 SER A O 1 ATOM 2411 C CB . SER A 1 326 ? 22.579 32.563 11.326 1.00 27.23 ? 326 SER A CB 1 ATOM 2412 O OG . SER A 1 326 ? 21.595 32.370 12.334 1.00 39.65 ? 326 SER A OG 1 ATOM 2413 N N . ASP A 1 327 ? 25.441 32.440 10.307 1.00 18.24 ? 327 ASP A N 1 ATOM 2414 C CA . ASP A 1 327 ? 26.513 31.631 9.773 1.00 17.44 ? 327 ASP A CA 1 ATOM 2415 C C . ASP A 1 327 ? 27.859 31.959 10.373 1.00 26.61 ? 327 ASP A C 1 ATOM 2416 O O . ASP A 1 327 ? 28.763 31.136 10.495 1.00 28.12 ? 327 ASP A O 1 ATOM 2417 C CB . ASP A 1 327 ? 26.605 31.813 8.270 1.00 19.43 ? 327 ASP A CB 1 ATOM 2418 C CG . ASP A 1 327 ? 25.666 30.959 7.475 1.00 33.80 ? 327 ASP A CG 1 ATOM 2419 O OD1 . ASP A 1 327 ? 24.951 30.095 7.984 1.00 46.56 ? 327 ASP A OD1 1 ATOM 2420 O OD2 . ASP A 1 327 ? 25.742 31.244 6.178 1.00 57.43 ? 327 ASP A OD2 1 ATOM 2421 N N . ALA A 1 328 ? 27.975 33.209 10.724 1.00 18.60 ? 328 ALA A N 1 ATOM 2422 C CA . ALA A 1 328 ? 29.195 33.673 11.322 1.00 30.31 ? 328 ALA A CA 1 ATOM 2423 C C . ALA A 1 328 ? 29.422 33.038 12.699 1.00 24.22 ? 328 ALA A C 1 ATOM 2424 O O . ALA A 1 328 ? 30.543 32.834 13.143 1.00 33.84 ? 328 ALA A O 1 ATOM 2425 C CB . ALA A 1 328 ? 29.181 35.193 11.417 1.00 21.95 ? 328 ALA A CB 1 ATOM 2426 N N . LEU A 1 329 ? 28.348 32.706 13.363 1.00 31.45 ? 329 LEU A N 1 ATOM 2427 C CA . LEU A 1 329 ? 28.417 32.148 14.685 1.00 29.74 ? 329 LEU A CA 1 ATOM 2428 C C . LEU A 1 329 ? 28.865 30.677 14.761 1.00 30.29 ? 329 LEU A C 1 ATOM 2429 O O . LEU A 1 329 ? 29.686 30.241 15.578 1.00 26.24 ? 329 LEU A O 1 ATOM 2430 C CB . LEU A 1 329 ? 27.016 32.391 15.252 1.00 27.51 ? 329 LEU A CB 1 ATOM 2431 C CG . LEU A 1 329 ? 26.820 33.788 15.822 1.00 34.80 ? 329 LEU A CG 1 ATOM 2432 C CD1 . LEU A 1 329 ? 25.552 33.840 16.662 1.00 37.22 ? 329 LEU A CD1 1 ATOM 2433 C CD2 . LEU A 1 329 ? 27.990 34.160 16.718 1.00 32.31 ? 329 LEU A CD2 1 ATOM 2434 N N . ARG A 1 330 ? 28.307 29.930 13.862 1.00 24.17 ? 330 ARG A N 1 ATOM 2435 C CA . ARG A 1 330 ? 28.525 28.496 13.777 1.00 34.71 ? 330 ARG A CA 1 ATOM 2436 C C . ARG A 1 330 ? 29.853 27.911 14.208 1.00 29.37 ? 330 ARG A C 1 ATOM 2437 O O . ARG A 1 330 ? 29.908 26.936 14.970 1.00 27.64 ? 330 ARG A O 1 ATOM 2438 C CB . ARG A 1 330 ? 28.085 27.928 12.441 1.00 41.02 ? 330 ARG A CB 1 ATOM 2439 C CG . ARG A 1 330 ? 26.671 28.360 12.109 1.00 30.48 ? 330 ARG A CG 1 ATOM 2440 C CD . ARG A 1 330 ? 26.072 27.551 10.946 1.00 59.04 ? 330 ARG A CD 1 ATOM 2441 N NE . ARG A 1 330 ? 24.893 26.813 11.413 1.00 100.00 ? 330 ARG A NE 1 ATOM 2442 C CZ . ARG A 1 330 ? 23.639 27.180 11.192 1.00 100.00 ? 330 ARG A CZ 1 ATOM 2443 N NH1 . ARG A 1 330 ? 23.316 28.279 10.496 1.00 100.00 ? 330 ARG A NH1 1 ATOM 2444 N NH2 . ARG A 1 330 ? 22.672 26.399 11.689 1.00 100.00 ? 330 ARG A NH2 1 ATOM 2445 N N . PRO A 1 331 ? 30.934 28.459 13.668 1.00 19.36 ? 331 PRO A N 1 ATOM 2446 C CA . PRO A 1 331 ? 32.247 27.915 13.938 1.00 27.81 ? 331 PRO A CA 1 ATOM 2447 C C . PRO A 1 331 ? 32.723 27.959 15.381 1.00 30.77 ? 331 PRO A C 1 ATOM 2448 O O . PRO A 1 331 ? 33.676 27.246 15.721 1.00 19.70 ? 331 PRO A O 1 ATOM 2449 C CB . PRO A 1 331 ? 33.224 28.634 12.994 1.00 23.89 ? 331 PRO A CB 1 ATOM 2450 C CG . PRO A 1 331 ? 32.362 29.441 12.047 1.00 27.44 ? 331 PRO A CG 1 ATOM 2451 C CD . PRO A 1 331 ? 31.021 29.594 12.743 1.00 24.88 ? 331 PRO A CD 1 ATOM 2452 N N . LEU A 1 332 ? 32.012 28.770 16.188 1.00 24.76 ? 332 LEU A N 1 ATOM 2453 C CA . LEU A 1 332 ? 32.306 29.018 17.573 1.00 25.08 ? 332 LEU A CA 1 ATOM 2454 C C . LEU A 1 332 ? 31.260 28.460 18.472 1.00 30.25 ? 332 LEU A C 1 ATOM 2455 O O . LEU A 1 332 ? 31.311 28.614 19.682 1.00 25.70 ? 332 LEU A O 1 ATOM 2456 C CB . LEU A 1 332 ? 32.255 30.543 17.778 1.00 26.61 ? 332 LEU A CB 1 ATOM 2457 C CG . LEU A 1 332 ? 33.488 31.239 17.242 1.00 41.44 ? 332 LEU A CG 1 ATOM 2458 C CD1 . LEU A 1 332 ? 33.722 32.568 17.950 1.00 25.07 ? 332 LEU A CD1 1 ATOM 2459 C CD2 . LEU A 1 332 ? 34.680 30.314 17.446 1.00 61.52 ? 332 LEU A CD2 1 ATOM 2460 N N . THR A 1 333 ? 30.286 27.864 17.829 1.00 28.68 ? 333 THR A N 1 ATOM 2461 C CA . THR A 1 333 ? 29.139 27.344 18.541 1.00 18.32 ? 333 THR A CA 1 ATOM 2462 C C . THR A 1 333 ? 28.754 25.939 18.090 1.00 40.49 ? 333 THR A C 1 ATOM 2463 O O . THR A 1 333 ? 29.417 24.954 18.422 1.00 38.75 ? 333 THR A O 1 ATOM 2464 C CB . THR A 1 333 ? 27.944 28.344 18.361 1.00 32.29 ? 333 THR A CB 1 ATOM 2465 O OG1 . THR A 1 333 ? 27.856 28.712 16.982 1.00 37.40 ? 333 THR A OG1 1 ATOM 2466 C CG2 . THR A 1 333 ? 28.171 29.635 19.160 1.00 9.24 ? 333 THR A CG2 1 ATOM 2467 N N . SER A 1 334 ? 27.660 25.849 17.336 1.00 38.66 ? 334 SER A N 1 ATOM 2468 C CA . SER A 1 334 ? 27.174 24.554 16.894 1.00 37.37 ? 334 SER A CA 1 ATOM 2469 C C . SER A 1 334 ? 28.250 23.690 16.250 1.00 18.62 ? 334 SER A C 1 ATOM 2470 O O . SER A 1 334 ? 28.339 22.499 16.449 1.00 22.09 ? 334 SER A O 1 ATOM 2471 C CB . SER A 1 334 ? 25.936 24.688 16.009 1.00 29.85 ? 334 SER A CB 1 ATOM 2472 O OG . SER A 1 334 ? 26.178 25.644 15.007 1.00 23.06 ? 334 SER A OG 1 ATOM 2473 N N . SER A 1 335 ? 29.107 24.304 15.457 1.00 17.15 ? 335 SER A N 1 ATOM 2474 C CA . SER A 1 335 ? 30.123 23.505 14.840 1.00 18.89 ? 335 SER A CA 1 ATOM 2475 C C . SER A 1 335 ? 30.999 22.786 15.886 1.00 27.86 ? 335 SER A C 1 ATOM 2476 O O . SER A 1 335 ? 31.343 21.587 15.758 1.00 25.21 ? 335 SER A O 1 ATOM 2477 C CB . SER A 1 335 ? 30.969 24.371 13.913 1.00 17.22 ? 335 SER A CB 1 ATOM 2478 O OG . SER A 1 335 ? 30.234 24.623 12.718 1.00 33.44 ? 335 SER A OG 1 ATOM 2479 N N . VAL A 1 336 ? 31.396 23.523 16.904 1.00 22.42 ? 336 VAL A N 1 ATOM 2480 C CA . VAL A 1 336 ? 32.278 22.962 17.950 1.00 21.82 ? 336 VAL A CA 1 ATOM 2481 C C . VAL A 1 336 ? 31.579 21.934 18.805 1.00 31.56 ? 336 VAL A C 1 ATOM 2482 O O . VAL A 1 336 ? 32.055 20.829 19.063 1.00 32.88 ? 336 VAL A O 1 ATOM 2483 C CB . VAL A 1 336 ? 32.868 24.060 18.843 1.00 15.78 ? 336 VAL A CB 1 ATOM 2484 C CG1 . VAL A 1 336 ? 34.132 23.579 19.552 1.00 15.49 ? 336 VAL A CG1 1 ATOM 2485 C CG2 . VAL A 1 336 ? 33.251 25.219 17.979 1.00 11.88 ? 336 VAL A CG2 1 ATOM 2486 N N . ALA A 1 337 ? 30.419 22.340 19.257 1.00 18.51 ? 337 ALA A N 1 ATOM 2487 C CA . ALA A 1 337 ? 29.644 21.481 20.119 1.00 20.03 ? 337 ALA A CA 1 ATOM 2488 C C . ALA A 1 337 ? 29.402 20.190 19.367 1.00 29.15 ? 337 ALA A C 1 ATOM 2489 O O . ALA A 1 337 ? 29.397 19.086 19.939 1.00 31.47 ? 337 ALA A O 1 ATOM 2490 C CB . ALA A 1 337 ? 28.366 22.238 20.460 1.00 11.91 ? 337 ALA A CB 1 ATOM 2491 N N . GLY A 1 338 ? 29.271 20.403 18.060 1.00 24.74 ? 338 GLY A N 1 ATOM 2492 C CA . GLY A 1 338 ? 28.999 19.371 17.078 1.00 24.22 ? 338 GLY A CA 1 ATOM 2493 C C . GLY A 1 338 ? 30.141 18.388 16.961 1.00 37.55 ? 338 GLY A C 1 ATOM 2494 O O . GLY A 1 338 ? 29.929 17.167 17.029 1.00 30.66 ? 338 GLY A O 1 ATOM 2495 N N . PHE A 1 339 ? 31.352 18.931 16.810 1.00 17.96 ? 339 PHE A N 1 ATOM 2496 C CA . PHE A 1 339 ? 32.502 18.063 16.707 1.00 17.95 ? 339 PHE A CA 1 ATOM 2497 C C . PHE A 1 339 ? 32.854 17.361 18.016 1.00 17.34 ? 339 PHE A C 1 ATOM 2498 O O . PHE A 1 339 ? 33.257 16.197 18.039 1.00 19.48 ? 339 PHE A O 1 ATOM 2499 C CB . PHE A 1 339 ? 33.682 18.882 16.196 1.00 27.56 ? 339 PHE A CB 1 ATOM 2500 C CG . PHE A 1 339 ? 34.995 18.135 16.111 1.00 36.24 ? 339 PHE A CG 1 ATOM 2501 C CD1 . PHE A 1 339 ? 35.210 17.187 15.110 1.00 37.13 ? 339 PHE A CD1 1 ATOM 2502 C CD2 . PHE A 1 339 ? 36.059 18.424 16.966 1.00 31.01 ? 339 PHE A CD2 1 ATOM 2503 C CE1 . PHE A 1 339 ? 36.421 16.502 15.004 1.00 24.62 ? 339 PHE A CE1 1 ATOM 2504 C CE2 . PHE A 1 339 ? 37.285 17.764 16.869 1.00 26.70 ? 339 PHE A CE2 1 ATOM 2505 C CZ . PHE A 1 339 ? 37.461 16.786 15.889 1.00 15.98 ? 339 PHE A CZ 1 ATOM 2506 N N . LEU A 1 340 ? 32.717 18.055 19.120 1.00 23.63 ? 340 LEU A N 1 ATOM 2507 C CA . LEU A 1 340 ? 33.100 17.471 20.384 1.00 16.65 ? 340 LEU A CA 1 ATOM 2508 C C . LEU A 1 340 ? 31.953 16.812 21.077 1.00 29.04 ? 340 LEU A C 1 ATOM 2509 O O . LEU A 1 340 ? 32.067 16.328 22.205 1.00 31.27 ? 340 LEU A O 1 ATOM 2510 C CB . LEU A 1 340 ? 33.643 18.606 21.246 1.00 23.89 ? 340 LEU A CB 1 ATOM 2511 C CG . LEU A 1 340 ? 34.899 19.226 20.645 1.00 20.37 ? 340 LEU A CG 1 ATOM 2512 C CD1 . LEU A 1 340 ? 35.315 20.459 21.439 1.00 17.56 ? 340 LEU A CD1 1 ATOM 2513 C CD2 . LEU A 1 340 ? 36.029 18.201 20.618 1.00 19.61 ? 340 LEU A CD2 1 ATOM 2514 N N . ASN A 1 341 ? 30.817 16.821 20.419 1.00 14.35 ? 341 ASN A N 1 ATOM 2515 C CA . ASN A 1 341 ? 29.671 16.225 21.072 1.00 21.38 ? 341 ASN A CA 1 ATOM 2516 C C . ASN A 1 341 ? 29.352 16.878 22.424 1.00 27.21 ? 341 ASN A C 1 ATOM 2517 O O . ASN A 1 341 ? 28.961 16.199 23.386 1.00 22.90 ? 341 ASN A O 1 ATOM 2518 C CB A ASN A 1 341 ? 29.746 14.689 21.157 0.50 29.10 ? 341 ASN A CB 1 ATOM 2519 C CB B ASN A 1 341 ? 29.938 14.702 21.302 0.50 16.55 ? 341 ASN A CB 1 ATOM 2520 C CG A ASN A 1 341 ? 28.426 14.070 21.563 0.50 41.98 ? 341 ASN A CG 1 ATOM 2521 C CG B ASN A 1 341 ? 30.302 13.949 20.036 0.50 59.89 ? 341 ASN A CG 1 ATOM 2522 O OD1 A ASN A 1 341 ? 27.336 14.549 21.215 0.50 32.45 ? 341 ASN A OD1 1 ATOM 2523 O OD1 B ASN A 1 341 ? 29.909 14.353 18.936 0.50 42.67 ? 341 ASN A OD1 1 ATOM 2524 N ND2 A ASN A 1 341 ? 28.535 12.992 22.319 0.50 44.54 ? 341 ASN A ND2 1 ATOM 2525 N ND2 B ASN A 1 341 ? 31.030 12.845 20.172 0.50 49.98 ? 341 ASN A ND2 1 ATOM 2526 N N . LEU A 1 342 ? 29.527 18.196 22.530 1.00 22.44 ? 342 LEU A N 1 ATOM 2527 C CA . LEU A 1 342 ? 29.236 18.844 23.802 1.00 19.13 ? 342 LEU A CA 1 ATOM 2528 C C . LEU A 1 342 ? 27.755 18.987 23.982 1.00 25.58 ? 342 LEU A C 1 ATOM 2529 O O . LEU A 1 342 ? 27.132 19.989 23.653 1.00 37.25 ? 342 LEU A O 1 ATOM 2530 C CB . LEU A 1 342 ? 29.918 20.202 23.983 1.00 21.16 ? 342 LEU A CB 1 ATOM 2531 C CG . LEU A 1 342 ? 31.435 20.130 23.751 1.00 33.19 ? 342 LEU A CG 1 ATOM 2532 C CD1 . LEU A 1 342 ? 32.091 21.514 23.851 1.00 21.64 ? 342 LEU A CD1 1 ATOM 2533 C CD2 . LEU A 1 342 ? 32.085 19.171 24.755 1.00 40.47 ? 342 LEU A CD2 1 ATOM 2534 N N . THR A 1 343 ? 27.178 17.941 24.485 1.00 38.72 ? 343 THR A N 1 ATOM 2535 C CA . THR A 1 343 ? 25.762 17.947 24.725 1.00 32.03 ? 343 THR A CA 1 ATOM 2536 C C . THR A 1 343 ? 25.365 19.094 25.644 1.00 41.81 ? 343 THR A C 1 ATOM 2537 O O . THR A 1 343 ? 25.997 19.351 26.692 1.00 38.77 ? 343 THR A O 1 ATOM 2538 C CB . THR A 1 343 ? 25.408 16.604 25.370 1.00 61.44 ? 343 THR A CB 1 ATOM 2539 O OG1 . THR A 1 343 ? 25.335 15.634 24.343 1.00 61.88 ? 343 THR A OG1 1 ATOM 2540 C CG2 . THR A 1 343 ? 24.144 16.698 26.224 1.00 74.22 ? 343 THR A CG2 1 ATOM 2541 N N . GLY A 1 344 ? 24.287 19.773 25.238 1.00 30.17 ? 344 GLY A N 1 ATOM 2542 C CA . GLY A 1 344 ? 23.728 20.892 25.989 1.00 21.00 ? 344 GLY A CA 1 ATOM 2543 C C . GLY A 1 344 ? 24.394 22.236 25.707 1.00 16.80 ? 344 GLY A C 1 ATOM 2544 O O . GLY A 1 344 ? 23.998 23.288 26.248 1.00 27.71 ? 344 GLY A O 1 ATOM 2545 N N . LYS A 1 345 ? 25.380 22.199 24.822 1.00 13.26 ? 345 LYS A N 1 ATOM 2546 C CA . LYS A 1 345 ? 26.129 23.365 24.434 1.00 19.68 ? 345 LYS A CA 1 ATOM 2547 C C . LYS A 1 345 ? 25.950 23.700 22.949 1.00 14.71 ? 345 LYS A C 1 ATOM 2548 O O . LYS A 1 345 ? 25.525 22.873 22.160 1.00 28.74 ? 345 LYS A O 1 ATOM 2549 C CB . LYS A 1 345 ? 27.629 23.196 24.751 1.00 13.56 ? 345 LYS A CB 1 ATOM 2550 C CG . LYS A 1 345 ? 28.012 22.876 26.184 1.00 12.60 ? 345 LYS A CG 1 ATOM 2551 C CD . LYS A 1 345 ? 27.542 23.895 27.218 1.00 27.75 ? 345 LYS A CD 1 ATOM 2552 C CE . LYS A 1 345 ? 28.174 23.635 28.594 1.00 16.59 ? 345 LYS A CE 1 ATOM 2553 N NZ . LYS A 1 345 ? 27.590 24.379 29.735 1.00 17.49 ? 345 LYS A NZ 1 ATOM 2554 N N . GLY A 1 346 ? 26.321 24.922 22.575 1.00 29.85 ? 346 GLY A N 1 ATOM 2555 C CA . GLY A 1 346 ? 26.302 25.409 21.198 1.00 21.73 ? 346 GLY A CA 1 ATOM 2556 C C . GLY A 1 346 ? 24.960 25.850 20.628 1.00 30.72 ? 346 GLY A C 1 ATOM 2557 O O . GLY A 1 346 ? 24.932 26.445 19.578 1.00 30.04 ? 346 GLY A O 1 ATOM 2558 N N . GLU A 1 347 ? 23.843 25.543 21.269 1.00 20.68 ? 347 GLU A N 1 ATOM 2559 C CA . GLU A 1 347 ? 22.589 25.971 20.711 1.00 19.68 ? 347 GLU A CA 1 ATOM 2560 C C . GLU A 1 347 ? 21.636 26.295 21.789 1.00 25.74 ? 347 GLU A C 1 ATOM 2561 O O . GLU A 1 347 ? 21.683 25.708 22.862 1.00 29.00 ? 347 GLU A O 1 ATOM 2562 C CB . GLU A 1 347 ? 21.855 24.916 19.876 1.00 21.27 ? 347 GLU A CB 1 ATOM 2563 C CG . GLU A 1 347 ? 22.622 24.444 18.633 1.00 42.19 ? 347 GLU A CG 1 ATOM 2564 C CD . GLU A 1 347 ? 22.122 23.115 18.146 1.00 76.39 ? 347 GLU A CD 1 ATOM 2565 O OE1 . GLU A 1 347 ? 22.113 22.110 18.846 1.00 100.00 ? 347 GLU A OE1 1 ATOM 2566 O OE2 . GLU A 1 347 ? 21.687 23.164 16.904 1.00 100.00 ? 347 GLU A OE2 1 ATOM 2567 N N . ILE A 1 348 ? 20.745 27.198 21.414 1.00 33.32 ? 348 ILE A N 1 ATOM 2568 C CA . ILE A 1 348 ? 19.690 27.660 22.271 1.00 33.17 ? 348 ILE A CA 1 ATOM 2569 C C . ILE A 1 348 ? 18.403 26.915 21.986 1.00 30.44 ? 348 ILE A C 1 ATOM 2570 O O . ILE A 1 348 ? 17.647 27.248 21.092 1.00 33.77 ? 348 ILE A O 1 ATOM 2571 C CB . ILE A 1 348 ? 19.548 29.163 22.138 1.00 41.05 ? 348 ILE A CB 1 ATOM 2572 C CG1 . ILE A 1 348 ? 20.862 29.809 22.578 1.00 34.77 ? 348 ILE A CG1 1 ATOM 2573 C CG2 . ILE A 1 348 ? 18.339 29.671 22.939 1.00 21.73 ? 348 ILE A CG2 1 ATOM 2574 C CD1 . ILE A 1 348 ? 21.249 31.031 21.755 1.00 52.83 ? 348 ILE A CD1 1 ATOM 2575 N N . LEU A 1 349 ? 18.213 25.897 22.780 1.00 25.96 ? 349 LEU A N 1 ATOM 2576 C CA . LEU A 1 349 ? 17.089 24.995 22.753 1.00 26.57 ? 349 LEU A CA 1 ATOM 2577 C C . LEU A 1 349 ? 16.704 24.667 24.165 1.00 24.84 ? 349 LEU A C 1 ATOM 2578 O O . LEU A 1 349 ? 17.508 24.740 25.111 1.00 32.18 ? 349 LEU A O 1 ATOM 2579 C CB . LEU A 1 349 ? 17.452 23.642 22.102 1.00 28.68 ? 349 LEU A CB 1 ATOM 2580 C CG . LEU A 1 349 ? 17.731 23.694 20.603 1.00 55.60 ? 349 LEU A CG 1 ATOM 2581 C CD1 . LEU A 1 349 ? 18.573 22.502 20.188 1.00 68.81 ? 349 LEU A CD1 1 ATOM 2582 C CD2 . LEU A 1 349 ? 16.442 23.651 19.795 1.00 61.71 ? 349 LEU A CD2 1 ATOM 2583 N N . PRO A 1 350 ? 15.457 24.284 24.301 1.00 30.23 ? 350 PRO A N 1 ATOM 2584 C CA . PRO A 1 350 ? 14.995 23.928 25.617 1.00 26.84 ? 350 PRO A CA 1 ATOM 2585 C C . PRO A 1 350 ? 15.793 22.701 25.981 1.00 31.07 ? 350 PRO A C 1 ATOM 2586 O O . PRO A 1 350 ? 16.063 21.851 25.136 1.00 35.08 ? 350 PRO A O 1 ATOM 2587 C CB . PRO A 1 350 ? 13.503 23.626 25.498 1.00 28.43 ? 350 PRO A CB 1 ATOM 2588 C CG . PRO A 1 350 ? 13.050 24.260 24.179 1.00 33.38 ? 350 PRO A CG 1 ATOM 2589 C CD . PRO A 1 350 ? 14.327 24.608 23.390 1.00 25.73 ? 350 PRO A CD 1 ATOM 2590 N N . GLY A 1 351 ? 16.225 22.622 27.219 1.00 32.55 ? 351 GLY A N 1 ATOM 2591 C CA . GLY A 1 351 ? 16.993 21.473 27.597 1.00 29.05 ? 351 GLY A CA 1 ATOM 2592 C C . GLY A 1 351 ? 18.463 21.784 27.558 1.00 40.92 ? 351 GLY A C 1 ATOM 2593 O O . GLY A 1 351 ? 19.213 21.138 28.278 1.00 26.93 ? 351 GLY A O 1 ATOM 2594 N N . ASN A 1 352 ? 18.842 22.806 26.757 1.00 23.97 ? 352 ASN A N 1 ATOM 2595 C CA . ASN A 1 352 ? 20.241 23.170 26.677 1.00 22.97 ? 352 ASN A CA 1 ATOM 2596 C C . ASN A 1 352 ? 20.652 23.986 27.879 1.00 34.70 ? 352 ASN A C 1 ATOM 2597 O O . ASN A 1 352 ? 19.767 24.449 28.610 1.00 23.12 ? 352 ASN A O 1 ATOM 2598 C CB . ASN A 1 352 ? 20.614 23.829 25.341 1.00 15.22 ? 352 ASN A CB 1 ATOM 2599 C CG . ASN A 1 352 ? 20.868 22.740 24.320 1.00 30.37 ? 352 ASN A CG 1 ATOM 2600 O OD1 . ASN A 1 352 ? 20.531 21.566 24.599 1.00 32.11 ? 352 ASN A OD1 1 ATOM 2601 N ND2 . ASN A 1 352 ? 21.478 23.107 23.170 1.00 21.67 ? 352 ASN A ND2 1 ATOM 2602 N N . ASP A 1 353 ? 21.975 24.130 28.064 1.00 26.36 ? 353 ASP A N 1 ATOM 2603 C CA . ASP A 1 353 ? 22.469 24.893 29.176 1.00 25.72 ? 353 ASP A CA 1 ATOM 2604 C C . ASP A 1 353 ? 22.333 26.366 28.842 1.00 27.15 ? 353 ASP A C 1 ATOM 2605 O O . ASP A 1 353 ? 22.441 26.734 27.677 1.00 24.42 ? 353 ASP A O 1 ATOM 2606 C CB . ASP A 1 353 ? 23.949 24.608 29.410 1.00 23.22 ? 353 ASP A CB 1 ATOM 2607 C CG . ASP A 1 353 ? 24.250 23.361 30.201 1.00 38.77 ? 353 ASP A CG 1 ATOM 2608 O OD1 . ASP A 1 353 ? 23.426 22.652 30.777 1.00 35.56 ? 353 ASP A OD1 1 ATOM 2609 O OD2 . ASP A 1 353 ? 25.519 23.108 30.155 1.00 46.02 ? 353 ASP A OD2 1 ATOM 2610 N N . ALA A 1 354 ? 22.104 27.180 29.858 1.00 18.43 ? 354 ALA A N 1 ATOM 2611 C CA . ALA A 1 354 ? 21.933 28.601 29.619 1.00 13.89 ? 354 ALA A CA 1 ATOM 2612 C C . ALA A 1 354 ? 23.228 29.373 29.643 1.00 9.04 ? 354 ALA A C 1 ATOM 2613 O O . ALA A 1 354 ? 23.546 30.122 30.581 1.00 24.25 ? 354 ALA A O 1 ATOM 2614 C CB . ALA A 1 354 ? 20.924 29.232 30.557 1.00 20.10 ? 354 ALA A CB 1 ATOM 2615 N N . ASP A 1 355 ? 23.916 29.166 28.539 1.00 16.57 ? 355 ASP A N 1 ATOM 2616 C CA . ASP A 1 355 ? 25.167 29.801 28.247 1.00 20.09 ? 355 ASP A CA 1 ATOM 2617 C C . ASP A 1 355 ? 24.803 30.809 27.167 1.00 30.92 ? 355 ASP A C 1 ATOM 2618 O O . ASP A 1 355 ? 24.665 30.473 25.994 1.00 18.01 ? 355 ASP A O 1 ATOM 2619 C CB . ASP A 1 355 ? 26.171 28.737 27.733 1.00 19.93 ? 355 ASP A CB 1 ATOM 2620 C CG . ASP A 1 355 ? 26.722 27.871 28.843 1.00 25.98 ? 355 ASP A CG 1 ATOM 2621 O OD1 . ASP A 1 355 ? 26.415 28.007 30.001 1.00 22.16 ? 355 ASP A OD1 1 ATOM 2622 O OD2 . ASP A 1 355 ? 27.590 26.982 28.440 1.00 28.24 ? 355 ASP A OD2 1 ATOM 2623 N N . LEU A 1 356 ? 24.598 32.064 27.536 1.00 37.97 ? 356 LEU A N 1 ATOM 2624 C CA . LEU A 1 356 ? 24.179 33.032 26.541 1.00 31.20 ? 356 LEU A CA 1 ATOM 2625 C C . LEU A 1 356 ? 24.925 34.321 26.501 1.00 26.97 ? 356 LEU A C 1 ATOM 2626 O O . LEU A 1 356 ? 25.306 34.849 27.542 1.00 25.75 ? 356 LEU A O 1 ATOM 2627 C CB . LEU A 1 356 ? 22.737 33.444 26.880 1.00 27.87 ? 356 LEU A CB 1 ATOM 2628 C CG . LEU A 1 356 ? 21.845 32.218 27.022 1.00 26.25 ? 356 LEU A CG 1 ATOM 2629 C CD1 . LEU A 1 356 ? 20.848 32.424 28.123 1.00 22.79 ? 356 LEU A CD1 1 ATOM 2630 C CD2 . LEU A 1 356 ? 21.130 31.932 25.713 1.00 24.85 ? 356 LEU A CD2 1 ATOM 2631 N N . LEU A 1 357 ? 25.026 34.818 25.267 1.00 22.70 ? 357 LEU A N 1 ATOM 2632 C CA . LEU A 1 357 ? 25.639 36.124 25.009 1.00 29.41 ? 357 LEU A CA 1 ATOM 2633 C C . LEU A 1 357 ? 24.566 37.164 24.655 1.00 36.64 ? 357 LEU A C 1 ATOM 2634 O O . LEU A 1 357 ? 23.612 36.902 23.904 1.00 24.29 ? 357 LEU A O 1 ATOM 2635 C CB . LEU A 1 357 ? 26.638 36.103 23.836 1.00 23.68 ? 357 LEU A CB 1 ATOM 2636 C CG . LEU A 1 357 ? 27.775 35.145 24.052 1.00 25.89 ? 357 LEU A CG 1 ATOM 2637 C CD1 . LEU A 1 357 ? 28.780 35.360 22.943 1.00 13.43 ? 357 LEU A CD1 1 ATOM 2638 C CD2 . LEU A 1 357 ? 28.384 35.484 25.395 1.00 24.43 ? 357 LEU A CD2 1 ATOM 2639 N N . VAL A 1 358 ? 24.716 38.360 25.199 1.00 34.23 ? 358 VAL A N 1 ATOM 2640 C CA . VAL A 1 358 ? 23.765 39.412 24.885 1.00 29.67 ? 358 VAL A CA 1 ATOM 2641 C C . VAL A 1 358 ? 24.551 40.492 24.224 1.00 27.26 ? 358 VAL A C 1 ATOM 2642 O O . VAL A 1 358 ? 25.449 41.077 24.843 1.00 32.19 ? 358 VAL A O 1 ATOM 2643 C CB . VAL A 1 358 ? 23.078 40.033 26.074 1.00 34.15 ? 358 VAL A CB 1 ATOM 2644 C CG1 . VAL A 1 358 ? 22.171 41.138 25.543 1.00 37.46 ? 358 VAL A CG1 1 ATOM 2645 C CG2 . VAL A 1 358 ? 22.287 38.997 26.864 1.00 24.32 ? 358 VAL A CG2 1 ATOM 2646 N N . MET A 1 359 ? 24.258 40.745 22.981 1.00 23.74 ? 359 MET A N 1 ATOM 2647 C CA . MET A 1 359 ? 25.062 41.775 22.370 1.00 26.65 ? 359 MET A CA 1 ATOM 2648 C C . MET A 1 359 ? 24.264 42.900 21.803 1.00 28.76 ? 359 MET A C 1 ATOM 2649 O O . MET A 1 359 ? 23.039 42.789 21.630 1.00 40.25 ? 359 MET A O 1 ATOM 2650 C CB . MET A 1 359 ? 25.836 41.187 21.204 1.00 24.63 ? 359 MET A CB 1 ATOM 2651 C CG . MET A 1 359 ? 26.623 39.942 21.554 1.00 30.86 ? 359 MET A CG 1 ATOM 2652 S SD . MET A 1 359 ? 27.735 39.574 20.173 1.00 45.36 ? 359 MET A SD 1 ATOM 2653 C CE . MET A 1 359 ? 26.570 38.732 19.074 1.00 48.66 ? 359 MET A CE 1 ATOM 2654 N N . THR A 1 360 ? 25.005 43.946 21.461 1.00 29.10 ? 360 THR A N 1 ATOM 2655 C CA . THR A 1 360 ? 24.415 45.100 20.791 1.00 31.66 ? 360 THR A CA 1 ATOM 2656 C C . THR A 1 360 ? 24.246 44.660 19.349 1.00 40.24 ? 360 THR A C 1 ATOM 2657 O O . THR A 1 360 ? 24.870 43.686 18.929 1.00 32.25 ? 360 THR A O 1 ATOM 2658 C CB . THR A 1 360 ? 25.286 46.395 20.827 1.00 23.50 ? 360 THR A CB 1 ATOM 2659 O OG1 . THR A 1 360 ? 26.551 46.243 20.213 1.00 34.90 ? 360 THR A OG1 1 ATOM 2660 C CG2 . THR A 1 360 ? 25.450 46.914 22.237 1.00 47.54 ? 360 THR A CG2 1 ATOM 2661 N N . PRO A 1 361 ? 23.424 45.375 18.595 1.00 50.81 ? 361 PRO A N 1 ATOM 2662 C CA . PRO A 1 361 ? 23.166 45.039 17.193 1.00 41.50 ? 361 PRO A CA 1 ATOM 2663 C C . PRO A 1 361 ? 24.393 45.159 16.338 1.00 34.50 ? 361 PRO A C 1 ATOM 2664 O O . PRO A 1 361 ? 24.445 44.603 15.244 1.00 30.75 ? 361 PRO A O 1 ATOM 2665 C CB . PRO A 1 361 ? 22.055 45.960 16.699 1.00 48.15 ? 361 PRO A CB 1 ATOM 2666 C CG . PRO A 1 361 ? 21.663 46.836 17.899 1.00 64.44 ? 361 PRO A CG 1 ATOM 2667 C CD . PRO A 1 361 ? 22.488 46.411 19.111 1.00 51.24 ? 361 PRO A CD 1 ATOM 2668 N N . GLU A 1 362 ? 25.388 45.864 16.888 1.00 45.26 ? 362 GLU A N 1 ATOM 2669 C CA . GLU A 1 362 ? 26.681 46.082 16.258 1.00 44.99 ? 362 GLU A CA 1 ATOM 2670 C C . GLU A 1 362 ? 27.718 45.046 16.720 1.00 43.56 ? 362 GLU A C 1 ATOM 2671 O O . GLU A 1 362 ? 28.910 45.206 16.532 1.00 58.19 ? 362 GLU A O 1 ATOM 2672 C CB . GLU A 1 362 ? 27.214 47.516 16.484 1.00 42.53 ? 362 GLU A CB 1 ATOM 2673 C CG . GLU A 1 362 ? 26.131 48.583 16.235 1.00 100.00 ? 362 GLU A CG 1 ATOM 2674 C CD . GLU A 1 362 ? 25.837 49.455 17.443 1.00 100.00 ? 362 GLU A CD 1 ATOM 2675 O OE1 . GLU A 1 362 ? 24.935 49.184 18.254 1.00 100.00 ? 362 GLU A OE1 1 ATOM 2676 O OE2 . GLU A 1 362 ? 26.643 50.528 17.499 1.00 100.00 ? 362 GLU A OE2 1 ATOM 2677 N N . LEU A 1 363 ? 27.232 43.988 17.345 1.00 40.36 ? 363 LEU A N 1 ATOM 2678 C CA . LEU A 1 363 ? 28.039 42.885 17.837 1.00 40.25 ? 363 LEU A CA 1 ATOM 2679 C C . LEU A 1 363 ? 29.003 43.201 18.961 1.00 41.51 ? 363 LEU A C 1 ATOM 2680 O O . LEU A 1 363 ? 30.187 42.880 18.953 1.00 34.77 ? 363 LEU A O 1 ATOM 2681 C CB . LEU A 1 363 ? 28.670 42.017 16.750 1.00 42.02 ? 363 LEU A CB 1 ATOM 2682 C CG . LEU A 1 363 ? 27.729 41.757 15.574 1.00 51.06 ? 363 LEU A CG 1 ATOM 2683 C CD1 . LEU A 1 363 ? 28.361 40.695 14.680 1.00 55.23 ? 363 LEU A CD1 1 ATOM 2684 C CD2 . LEU A 1 363 ? 26.367 41.298 16.094 1.00 46.92 ? 363 LEU A CD2 1 ATOM 2685 N N . ARG A 1 364 ? 28.477 43.827 19.966 1.00 33.90 ? 364 ARG A N 1 ATOM 2686 C CA . ARG A 1 364 ? 29.275 44.142 21.102 1.00 23.06 ? 364 ARG A CA 1 ATOM 2687 C C . ARG A 1 364 ? 28.656 43.394 22.265 1.00 40.65 ? 364 ARG A C 1 ATOM 2688 O O . ARG A 1 364 ? 27.420 43.343 22.411 1.00 30.90 ? 364 ARG A O 1 ATOM 2689 C CB . ARG A 1 364 ? 29.303 45.630 21.343 1.00 29.41 ? 364 ARG A CB 1 ATOM 2690 C CG . ARG A 1 364 ? 30.292 46.055 22.420 1.00 28.81 ? 364 ARG A CG 1 ATOM 2691 C CD . ARG A 1 364 ? 29.826 47.364 23.082 1.00 100.00 ? 364 ARG A CD 1 ATOM 2692 N NE . ARG A 1 364 ? 30.507 47.726 24.326 1.00 100.00 ? 364 ARG A NE 1 ATOM 2693 C CZ . ARG A 1 364 ? 30.789 48.983 24.643 1.00 100.00 ? 364 ARG A CZ 1 ATOM 2694 N NH1 . ARG A 1 364 ? 30.458 50.005 23.832 1.00 100.00 ? 364 ARG A NH1 1 ATOM 2695 N NH2 . ARG A 1 364 ? 31.421 49.227 25.813 1.00 100.00 ? 364 ARG A NH2 1 ATOM 2696 N N . ILE A 1 365 ? 29.531 42.773 23.056 1.00 35.52 ? 365 ILE A N 1 ATOM 2697 C CA . ILE A 1 365 ? 29.074 42.000 24.184 1.00 33.37 ? 365 ILE A CA 1 ATOM 2698 C C . ILE A 1 365 ? 28.756 42.923 25.329 1.00 33.07 ? 365 ILE A C 1 ATOM 2699 O O . ILE A 1 365 ? 29.560 43.795 25.659 1.00 34.94 ? 365 ILE A O 1 ATOM 2700 C CB . ILE A 1 365 ? 30.112 40.961 24.611 1.00 32.78 ? 365 ILE A CB 1 ATOM 2701 C CG1 . ILE A 1 365 ? 30.274 39.916 23.530 1.00 27.10 ? 365 ILE A CG1 1 ATOM 2702 C CG2 . ILE A 1 365 ? 29.660 40.258 25.888 1.00 30.45 ? 365 ILE A CG2 1 ATOM 2703 C CD1 . ILE A 1 365 ? 31.340 38.905 23.918 1.00 41.68 ? 365 ILE A CD1 1 ATOM 2704 N N . GLU A 1 366 ? 27.571 42.725 25.897 1.00 25.39 ? 366 GLU A N 1 ATOM 2705 C CA . GLU A 1 366 ? 27.097 43.523 26.998 1.00 32.80 ? 366 GLU A CA 1 ATOM 2706 C C . GLU A 1 366 ? 27.000 42.657 28.241 1.00 37.10 ? 366 GLU A C 1 ATOM 2707 O O . GLU A 1 366 ? 27.546 43.012 29.279 1.00 39.61 ? 366 GLU A O 1 ATOM 2708 C CB . GLU A 1 366 ? 25.766 44.296 26.737 1.00 39.06 ? 366 GLU A CB 1 ATOM 2709 C CG . GLU A 1 366 ? 25.576 44.863 25.307 1.00 75.02 ? 366 GLU A CG 1 ATOM 2710 C CD . GLU A 1 366 ? 24.192 45.466 25.026 1.00 100.00 ? 366 GLU A CD 1 ATOM 2711 O OE1 . GLU A 1 366 ? 23.569 45.239 23.969 1.00 62.62 ? 366 GLU A OE1 1 ATOM 2712 O OE2 . GLU A 1 366 ? 23.746 46.220 25.992 1.00 100.00 ? 366 GLU A OE2 1 ATOM 2713 N N . GLN A 1 367 ? 26.271 41.541 28.104 1.00 26.89 ? 367 GLN A N 1 ATOM 2714 C CA . GLN A 1 367 ? 26.046 40.559 29.168 1.00 21.44 ? 367 GLN A CA 1 ATOM 2715 C C . GLN A 1 367 ? 26.431 39.157 28.732 1.00 33.56 ? 367 GLN A C 1 ATOM 2716 O O . GLN A 1 367 ? 26.449 38.807 27.540 1.00 26.15 ? 367 GLN A O 1 ATOM 2717 C CB . GLN A 1 367 ? 24.586 40.496 29.579 1.00 19.56 ? 367 GLN A CB 1 ATOM 2718 C CG . GLN A 1 367 ? 24.019 41.879 29.946 1.00 35.01 ? 367 GLN A CG 1 ATOM 2719 C CD . GLN A 1 367 ? 22.684 41.724 30.618 1.00 79.01 ? 367 GLN A CD 1 ATOM 2720 O OE1 . GLN A 1 367 ? 22.189 42.654 31.269 1.00 74.59 ? 367 GLN A OE1 1 ATOM 2721 N NE2 . GLN A 1 367 ? 22.134 40.515 30.439 1.00 30.28 ? 367 GLN A NE2 1 ATOM 2722 N N . VAL A 1 368 ? 26.744 38.366 29.748 1.00 34.58 ? 368 VAL A N 1 ATOM 2723 C CA . VAL A 1 368 ? 27.136 36.983 29.570 1.00 30.02 ? 368 VAL A CA 1 ATOM 2724 C C . VAL A 1 368 ? 26.620 36.138 30.720 1.00 27.25 ? 368 VAL A C 1 ATOM 2725 O O . VAL A 1 368 ? 26.827 36.497 31.886 1.00 32.64 ? 368 VAL A O 1 ATOM 2726 C CB . VAL A 1 368 ? 28.629 36.827 29.419 1.00 29.61 ? 368 VAL A CB 1 ATOM 2727 C CG1 . VAL A 1 368 ? 28.990 35.343 29.523 1.00 21.56 ? 368 VAL A CG1 1 ATOM 2728 C CG2 . VAL A 1 368 ? 29.058 37.443 28.082 1.00 25.02 ? 368 VAL A CG2 1 ATOM 2729 N N . TYR A 1 369 ? 25.899 35.080 30.361 1.00 24.50 ? 369 TYR A N 1 ATOM 2730 C CA . TYR A 1 369 ? 25.310 34.120 31.275 1.00 26.03 ? 369 TYR A CA 1 ATOM 2731 C C . TYR A 1 369 ? 26.034 32.802 31.136 1.00 26.81 ? 369 TYR A C 1 ATOM 2732 O O . TYR A 1 369 ? 26.208 32.335 30.034 1.00 22.35 ? 369 TYR A O 1 ATOM 2733 C CB . TYR A 1 369 ? 23.846 33.865 30.921 1.00 27.95 ? 369 TYR A CB 1 ATOM 2734 C CG . TYR A 1 369 ? 23.061 35.097 31.227 1.00 31.55 ? 369 TYR A CG 1 ATOM 2735 C CD1 . TYR A 1 369 ? 22.986 36.122 30.287 1.00 31.98 ? 369 TYR A CD1 1 ATOM 2736 C CD2 . TYR A 1 369 ? 22.416 35.238 32.460 1.00 30.57 ? 369 TYR A CD2 1 ATOM 2737 C CE1 . TYR A 1 369 ? 22.273 37.282 30.577 1.00 30.30 ? 369 TYR A CE1 1 ATOM 2738 C CE2 . TYR A 1 369 ? 21.693 36.389 32.765 1.00 36.28 ? 369 TYR A CE2 1 ATOM 2739 C CZ . TYR A 1 369 ? 21.636 37.411 31.811 1.00 40.41 ? 369 TYR A CZ 1 ATOM 2740 O OH . TYR A 1 369 ? 20.948 38.555 32.071 1.00 47.27 ? 369 TYR A OH 1 ATOM 2741 N N . ALA A 1 370 ? 26.449 32.195 32.237 1.00 25.10 ? 370 ALA A N 1 ATOM 2742 C CA . ALA A 1 370 ? 27.107 30.928 32.102 1.00 19.39 ? 370 ALA A CA 1 ATOM 2743 C C . ALA A 1 370 ? 26.266 30.031 32.927 1.00 20.90 ? 370 ALA A C 1 ATOM 2744 O O . ALA A 1 370 ? 26.035 30.337 34.081 1.00 18.45 ? 370 ALA A O 1 ATOM 2745 C CB . ALA A 1 370 ? 28.490 31.036 32.688 1.00 26.37 ? 370 ALA A CB 1 ATOM 2746 N N . ARG A 1 371 ? 25.729 28.989 32.324 1.00 14.21 ? 371 ARG A N 1 ATOM 2747 C CA . ARG A 1 371 ? 24.847 28.146 33.092 1.00 17.87 ? 371 ARG A CA 1 ATOM 2748 C C . ARG A 1 371 ? 23.828 28.984 33.821 1.00 24.78 ? 371 ARG A C 1 ATOM 2749 O O . ARG A 1 371 ? 23.505 28.736 34.980 1.00 29.76 ? 371 ARG A O 1 ATOM 2750 C CB . ARG A 1 371 ? 25.570 27.244 34.065 1.00 36.42 ? 371 ARG A CB 1 ATOM 2751 C CG . ARG A 1 371 ? 26.603 26.361 33.381 1.00 31.82 ? 371 ARG A CG 1 ATOM 2752 C CD . ARG A 1 371 ? 27.019 25.174 34.238 1.00 48.75 ? 371 ARG A CD 1 ATOM 2753 N NE . ARG A 1 371 ? 28.462 25.198 34.423 1.00 59.12 ? 371 ARG A NE 1 ATOM 2754 C CZ . ARG A 1 371 ? 29.084 25.363 35.584 1.00 67.61 ? 371 ARG A CZ 1 ATOM 2755 N NH1 . ARG A 1 371 ? 28.419 25.475 36.726 1.00 71.19 ? 371 ARG A NH1 1 ATOM 2756 N NH2 . ARG A 1 371 ? 30.413 25.375 35.586 1.00 95.45 ? 371 ARG A NH2 1 ATOM 2757 N N . GLY A 1 372 ? 23.330 30.000 33.114 1.00 26.54 ? 372 GLY A N 1 ATOM 2758 C CA . GLY A 1 372 ? 22.287 30.845 33.672 1.00 21.57 ? 372 GLY A CA 1 ATOM 2759 C C . GLY A 1 372 ? 22.718 31.833 34.713 1.00 26.30 ? 372 GLY A C 1 ATOM 2760 O O . GLY A 1 372 ? 21.888 32.497 35.321 1.00 39.16 ? 372 GLY A O 1 ATOM 2761 N N . LYS A 1 373 ? 24.010 31.932 34.943 1.00 34.69 ? 373 LYS A N 1 ATOM 2762 C CA . LYS A 1 373 ? 24.470 32.869 35.949 1.00 21.88 ? 373 LYS A CA 1 ATOM 2763 C C . LYS A 1 373 ? 25.111 34.067 35.274 1.00 30.11 ? 373 LYS A C 1 ATOM 2764 O O . LYS A 1 373 ? 25.948 33.909 34.370 1.00 29.04 ? 373 LYS A O 1 ATOM 2765 C CB . LYS A 1 373 ? 25.360 32.212 36.978 1.00 42.96 ? 373 LYS A CB 1 ATOM 2766 C CG . LYS A 1 373 ? 26.286 33.173 37.702 1.00 72.06 ? 373 LYS A CG 1 ATOM 2767 C CD . LYS A 1 373 ? 27.189 32.482 38.729 1.00 100.00 ? 373 LYS A CD 1 ATOM 2768 C CE . LYS A 1 373 ? 27.569 33.369 39.921 1.00 100.00 ? 373 LYS A CE 1 ATOM 2769 N NZ . LYS A 1 373 ? 28.499 32.705 40.843 1.00 100.00 ? 373 LYS A NZ 1 ATOM 2770 N N . LEU A 1 374 ? 24.666 35.260 35.692 1.00 36.84 ? 374 LEU A N 1 ATOM 2771 C CA . LEU A 1 374 ? 25.164 36.500 35.145 1.00 39.92 ? 374 LEU A CA 1 ATOM 2772 C C . LEU A 1 374 ? 26.615 36.686 35.535 1.00 40.55 ? 374 LEU A C 1 ATOM 2773 O O . LEU A 1 374 ? 26.942 36.857 36.729 1.00 37.86 ? 374 LEU A O 1 ATOM 2774 C CB . LEU A 1 374 ? 24.294 37.712 35.529 1.00 40.37 ? 374 LEU A CB 1 ATOM 2775 C CG . LEU A 1 374 ? 24.816 39.056 35.041 1.00 36.80 ? 374 LEU A CG 1 ATOM 2776 C CD1 . LEU A 1 374 ? 24.737 39.159 33.521 1.00 24.22 ? 374 LEU A CD1 1 ATOM 2777 C CD2 . LEU A 1 374 ? 23.950 40.128 35.658 1.00 38.55 ? 374 LEU A CD2 1 ATOM 2778 N N . MET A 1 375 ? 27.447 36.594 34.479 1.00 22.95 ? 375 MET A N 1 ATOM 2779 C CA . MET A 1 375 ? 28.898 36.668 34.576 1.00 22.57 ? 375 MET A CA 1 ATOM 2780 C C . MET A 1 375 ? 29.509 37.994 34.178 1.00 33.92 ? 375 MET A C 1 ATOM 2781 O O . MET A 1 375 ? 30.561 38.380 34.687 1.00 28.67 ? 375 MET A O 1 ATOM 2782 C CB . MET A 1 375 ? 29.513 35.572 33.670 1.00 20.78 ? 375 MET A CB 1 ATOM 2783 C CG . MET A 1 375 ? 28.965 34.163 33.911 1.00 15.02 ? 375 MET A CG 1 ATOM 2784 S SD . MET A 1 375 ? 29.414 33.544 35.556 1.00 28.55 ? 375 MET A SD 1 ATOM 2785 C CE . MET A 1 375 ? 31.180 33.210 35.405 1.00 21.98 ? 375 MET A CE 1 ATOM 2786 N N . VAL A 1 376 ? 28.859 38.634 33.208 1.00 36.79 ? 376 VAL A N 1 ATOM 2787 C CA . VAL A 1 376 ? 29.303 39.903 32.654 1.00 29.76 ? 376 VAL A CA 1 ATOM 2788 C C . VAL A 1 376 ? 28.126 40.834 32.434 1.00 33.33 ? 376 VAL A C 1 ATOM 2789 O O . VAL A 1 376 ? 27.100 40.495 31.862 1.00 43.23 ? 376 VAL A O 1 ATOM 2790 C CB . VAL A 1 376 ? 30.075 39.805 31.335 1.00 27.36 ? 376 VAL A CB 1 ATOM 2791 C CG1 . VAL A 1 376 ? 30.403 41.219 30.911 1.00 25.98 ? 376 VAL A CG1 1 ATOM 2792 C CG2 . VAL A 1 376 ? 31.349 38.952 31.433 1.00 18.25 ? 376 VAL A CG2 1 ATOM 2793 N N . LYS A 1 377 ? 28.318 42.044 32.868 1.00 38.33 ? 377 LYS A N 1 ATOM 2794 C CA . LYS A 1 377 ? 27.329 43.072 32.748 1.00 37.94 ? 377 LYS A CA 1 ATOM 2795 C C . LYS A 1 377 ? 27.954 44.339 32.196 1.00 42.71 ? 377 LYS A C 1 ATOM 2796 O O . LYS A 1 377 ? 28.985 44.848 32.673 1.00 36.24 ? 377 LYS A O 1 ATOM 2797 C CB . LYS A 1 377 ? 26.700 43.359 34.089 1.00 38.58 ? 377 LYS A CB 1 ATOM 2798 C CG . LYS A 1 377 ? 25.262 43.835 33.987 1.00 76.32 ? 377 LYS A CG 1 ATOM 2799 C CD . LYS A 1 377 ? 24.883 44.796 35.104 1.00 100.00 ? 377 LYS A CD 1 ATOM 2800 C CE . LYS A 1 377 ? 23.583 45.555 34.815 1.00 100.00 ? 377 LYS A CE 1 ATOM 2801 N NZ . LYS A 1 377 ? 22.387 44.837 35.215 1.00 100.00 ? 377 LYS A NZ 1 ATOM 2802 N N . ASP A 1 378 ? 27.307 44.857 31.181 1.00 42.26 ? 378 ASP A N 1 ATOM 2803 C CA . ASP A 1 378 ? 27.828 46.063 30.624 1.00 54.12 ? 378 ASP A CA 1 ATOM 2804 C C . ASP A 1 378 ? 29.287 45.880 30.263 1.00 43.05 ? 378 ASP A C 1 ATOM 2805 O O . ASP A 1 378 ? 30.131 46.666 30.678 1.00 40.61 ? 378 ASP A O 1 ATOM 2806 C CB . ASP A 1 378 ? 27.685 47.224 31.619 1.00 58.14 ? 378 ASP A CB 1 ATOM 2807 C CG . ASP A 1 378 ? 26.306 47.826 31.572 1.00 96.65 ? 378 ASP A CG 1 ATOM 2808 O OD1 . ASP A 1 378 ? 25.472 47.522 30.712 1.00 100.00 ? 378 ASP A OD1 1 ATOM 2809 O OD2 . ASP A 1 378 ? 26.100 48.682 32.561 1.00 100.00 ? 378 ASP A OD2 1 ATOM 2810 N N . GLY A 1 379 ? 29.534 44.824 29.493 1.00 49.14 ? 379 GLY A N 1 ATOM 2811 C CA . GLY A 1 379 ? 30.838 44.455 28.987 1.00 46.02 ? 379 GLY A CA 1 ATOM 2812 C C . GLY A 1 379 ? 31.899 44.199 30.064 1.00 49.93 ? 379 GLY A C 1 ATOM 2813 O O . GLY A 1 379 ? 33.089 44.150 29.756 1.00 51.57 ? 379 GLY A O 1 ATOM 2814 N N . LYS A 1 380 ? 31.474 44.070 31.318 1.00 40.90 ? 380 LYS A N 1 ATOM 2815 C CA . LYS A 1 380 ? 32.420 43.852 32.399 1.00 37.50 ? 380 LYS A CA 1 ATOM 2816 C C . LYS A 1 380 ? 32.033 42.733 33.368 1.00 40.46 ? 380 LYS A C 1 ATOM 2817 O O . LYS A 1 380 ? 30.862 42.510 33.678 1.00 44.29 ? 380 LYS A O 1 ATOM 2818 C CB . LYS A 1 380 ? 32.849 45.137 33.080 1.00 39.13 ? 380 LYS A CB 1 ATOM 2819 C CG . LYS A 1 380 ? 33.849 45.942 32.268 1.00 42.96 ? 380 LYS A CG 1 ATOM 2820 C CD . LYS A 1 380 ? 34.837 46.730 33.123 1.00 100.00 ? 380 LYS A CD 1 ATOM 2821 C CE . LYS A 1 380 ? 34.375 48.189 33.376 1.00 100.00 ? 380 LYS A CE 1 ATOM 2822 N NZ . LYS A 1 380 ? 35.278 48.908 34.314 1.00 100.00 ? 380 LYS A NZ 1 ATOM 2823 N N . ALA A 1 381 ? 33.046 41.998 33.811 1.00 44.11 ? 381 ALA A N 1 ATOM 2824 C CA . ALA A 1 381 ? 32.821 40.858 34.677 1.00 43.56 ? 381 ALA A CA 1 ATOM 2825 C C . ALA A 1 381 ? 32.426 41.246 36.061 1.00 46.56 ? 381 ALA A C 1 ATOM 2826 O O . ALA A 1 381 ? 33.180 41.935 36.746 1.00 47.24 ? 381 ALA A O 1 ATOM 2827 C CB . ALA A 1 381 ? 34.044 39.949 34.749 1.00 41.37 ? 381 ALA A CB 1 ATOM 2828 N N . CYS A 1 382 ? 31.261 40.782 36.453 1.00 40.16 ? 382 CYS A N 1 ATOM 2829 C CA . CYS A 1 382 ? 30.779 41.022 37.780 1.00 28.17 ? 382 CYS A CA 1 ATOM 2830 C C . CYS A 1 382 ? 31.118 39.764 38.575 1.00 31.45 ? 382 CYS A C 1 ATOM 2831 O O . CYS A 1 382 ? 30.934 39.703 39.775 1.00 54.53 ? 382 CYS A O 1 ATOM 2832 C CB . CYS A 1 382 ? 29.283 41.408 37.799 1.00 41.35 ? 382 CYS A CB 1 ATOM 2833 S SG . CYS A 1 382 ? 28.283 40.305 36.780 1.00 47.81 ? 382 CYS A SG 1 ATOM 2834 N N . VAL A 1 383 ? 31.631 38.749 37.870 1.00 40.42 ? 383 VAL A N 1 ATOM 2835 C CA . VAL A 1 383 ? 32.063 37.502 38.487 1.00 37.74 ? 383 VAL A CA 1 ATOM 2836 C C . VAL A 1 383 ? 33.548 37.270 38.198 1.00 33.82 ? 383 VAL A C 1 ATOM 2837 O O . VAL A 1 383 ? 33.952 37.149 37.048 1.00 39.86 ? 383 VAL A O 1 ATOM 2838 C CB . VAL A 1 383 ? 31.234 36.273 38.146 1.00 32.37 ? 383 VAL A CB 1 ATOM 2839 C CG1 . VAL A 1 383 ? 31.888 35.045 38.797 1.00 22.09 ? 383 VAL A CG1 1 ATOM 2840 C CG2 . VAL A 1 383 ? 29.845 36.444 38.718 1.00 36.13 ? 383 VAL A CG2 1 ATOM 2841 N N . LYS A 1 384 ? 34.373 37.239 39.231 1.00 35.02 ? 384 LYS A N 1 ATOM 2842 C CA . LYS A 1 384 ? 35.798 37.055 39.006 1.00 42.53 ? 384 LYS A CA 1 ATOM 2843 C C . LYS A 1 384 ? 36.354 35.771 39.592 1.00 39.43 ? 384 LYS A C 1 ATOM 2844 O O . LYS A 1 384 ? 35.823 35.198 40.543 1.00 31.01 ? 384 LYS A O 1 ATOM 2845 C CB . LYS A 1 384 ? 36.577 38.221 39.626 1.00 52.60 ? 384 LYS A CB 1 ATOM 2846 C CG . LYS A 1 384 ? 36.924 39.351 38.660 1.00 56.78 ? 384 LYS A CG 1 ATOM 2847 C CD . LYS A 1 384 ? 37.449 40.597 39.361 1.00 79.18 ? 384 LYS A CD 1 ATOM 2848 C CE . LYS A 1 384 ? 36.910 41.916 38.816 1.00 100.00 ? 384 LYS A CE 1 ATOM 2849 N NZ . LYS A 1 384 ? 37.114 43.048 39.723 1.00 100.00 ? 384 LYS A NZ 1 ATOM 2850 N N . GLY A 1 385 ? 37.461 35.326 39.015 1.00 37.16 ? 385 GLY A N 1 ATOM 2851 C CA . GLY A 1 385 ? 38.151 34.166 39.531 1.00 37.53 ? 385 GLY A CA 1 ATOM 2852 C C . GLY A 1 385 ? 38.590 34.494 40.963 1.00 34.31 ? 385 GLY A C 1 ATOM 2853 O O . GLY A 1 385 ? 38.837 35.657 41.321 1.00 49.39 ? 385 GLY A O 1 ATOM 2854 N N . THR A 1 386 ? 38.685 33.460 41.789 1.00 44.51 ? 386 THR A N 1 ATOM 2855 C CA . THR A 1 386 ? 39.056 33.583 43.190 1.00 58.47 ? 386 THR A CA 1 ATOM 2856 C C . THR A 1 386 ? 40.233 34.528 43.494 1.00 52.71 ? 386 THR A C 1 ATOM 2857 O O . THR A 1 386 ? 40.231 35.196 44.545 1.00 36.32 ? 386 THR A O 1 ATOM 2858 C CB . THR A 1 386 ? 39.174 32.209 43.891 1.00 70.11 ? 386 THR A CB 1 ATOM 2859 O OG1 . THR A 1 386 ? 37.991 31.448 43.707 1.00 46.89 ? 386 THR A OG1 1 ATOM 2860 C CG2 . THR A 1 386 ? 39.412 32.404 45.379 1.00 35.82 ? 386 THR A CG2 1 ATOM 2861 N N . PHE A 1 387 ? 41.229 34.579 42.578 1.00 34.13 ? 387 PHE A N 1 ATOM 2862 C CA . PHE A 1 387 ? 42.372 35.426 42.803 1.00 23.97 ? 387 PHE A CA 1 ATOM 2863 C C . PHE A 1 387 ? 42.593 36.599 41.883 1.00 49.30 ? 387 PHE A C 1 ATOM 2864 O O . PHE A 1 387 ? 43.685 37.164 41.889 1.00 66.98 ? 387 PHE A O 1 ATOM 2865 C CB . PHE A 1 387 ? 43.657 34.636 43.073 1.00 29.87 ? 387 PHE A CB 1 ATOM 2866 C CG . PHE A 1 387 ? 43.505 33.846 44.350 1.00 32.09 ? 387 PHE A CG 1 ATOM 2867 C CD1 . PHE A 1 387 ? 43.652 32.463 44.359 1.00 46.90 ? 387 PHE A CD1 1 ATOM 2868 C CD2 . PHE A 1 387 ? 43.154 34.444 45.559 1.00 40.75 ? 387 PHE A CD2 1 ATOM 2869 C CE1 . PHE A 1 387 ? 43.478 31.705 45.521 1.00 38.53 ? 387 PHE A CE1 1 ATOM 2870 C CE2 . PHE A 1 387 ? 43.001 33.708 46.739 1.00 37.08 ? 387 PHE A CE2 1 ATOM 2871 C CZ . PHE A 1 387 ? 43.167 32.327 46.729 1.00 28.69 ? 387 PHE A CZ 1 ATOM 2872 N N . GLU A 1 388 ? 41.582 36.991 41.124 1.00 58.77 ? 388 GLU A N 1 ATOM 2873 C CA . GLU A 1 388 ? 41.727 38.158 40.249 1.00 64.05 ? 388 GLU A CA 1 ATOM 2874 C C . GLU A 1 388 ? 41.722 39.456 41.077 1.00 73.45 ? 388 GLU A C 1 ATOM 2875 O O . GLU A 1 388 ? 41.004 39.561 42.078 1.00 78.27 ? 388 GLU A O 1 ATOM 2876 C CB . GLU A 1 388 ? 40.681 38.197 39.103 1.00 65.96 ? 388 GLU A CB 1 ATOM 2877 C CG . GLU A 1 388 ? 40.662 36.927 38.207 1.00 50.61 ? 388 GLU A CG 1 ATOM 2878 C CD . GLU A 1 388 ? 39.613 36.916 37.107 1.00 64.27 ? 388 GLU A CD 1 ATOM 2879 O OE1 . GLU A 1 388 ? 38.560 36.292 37.157 1.00 36.47 ? 388 GLU A OE1 1 ATOM 2880 O OE2 . GLU A 1 388 ? 39.951 37.585 36.049 1.00 56.42 ? 388 GLU A OE2 1 ATOM 2881 N N . THR A 1 389 ? 42.522 40.434 40.655 1.00 72.11 ? 389 THR A N 1 ATOM 2882 C CA . THR A 1 389 ? 42.626 41.673 41.396 1.00 100.00 ? 389 THR A CA 1 ATOM 2883 C C . THR A 1 389 ? 42.694 42.925 40.497 1.00 100.00 ? 389 THR A C 1 ATOM 2884 O O . THR A 1 389 ? 43.614 43.108 39.754 1.00 100.00 ? 389 THR A O 1 ATOM 2885 C CB . THR A 1 389 ? 43.822 41.582 42.402 1.00 100.00 ? 389 THR A CB 1 ATOM 2886 O OG1 . THR A 1 389 ? 44.937 40.889 41.852 1.00 96.37 ? 389 THR A OG1 1 ATOM 2887 C CG2 . THR A 1 389 ? 43.344 40.931 43.701 1.00 100.00 ? 389 THR A CG2 1 ATOM 2888 N N . MET B 1 1 ? -0.191 26.989 22.445 1.00 100.00 ? 1 MET B N 1 ATOM 2889 C CA . MET B 1 1 ? 0.493 26.434 23.594 1.00 100.00 ? 1 MET B CA 1 ATOM 2890 C C . MET B 1 1 ? 2.013 26.602 23.530 1.00 86.70 ? 1 MET B C 1 ATOM 2891 O O . MET B 1 1 ? 2.629 26.437 22.466 1.00 88.34 ? 1 MET B O 1 ATOM 2892 C CB . MET B 1 1 ? 0.122 24.934 23.835 1.00 100.00 ? 1 MET B CB 1 ATOM 2893 C CG . MET B 1 1 ? -1.216 24.690 24.511 1.00 100.00 ? 1 MET B CG 1 ATOM 2894 S SD . MET B 1 1 ? -2.001 23.067 24.135 1.00 100.00 ? 1 MET B SD 1 ATOM 2895 C CE . MET B 1 1 ? -3.567 23.197 24.960 1.00 100.00 ? 1 MET B CE 1 ATOM 2896 N N . ILE B 1 2 ? 2.611 26.888 24.694 1.00 73.80 ? 2 ILE B N 1 ATOM 2897 C CA . ILE B 1 2 ? 4.057 26.979 24.800 1.00 56.60 ? 2 ILE B CA 1 ATOM 2898 C C . ILE B 1 2 ? 4.489 25.745 25.581 1.00 52.04 ? 2 ILE B C 1 ATOM 2899 O O . ILE B 1 2 ? 3.759 25.292 26.482 1.00 54.78 ? 2 ILE B O 1 ATOM 2900 C CB . ILE B 1 2 ? 4.598 28.246 25.408 1.00 51.87 ? 2 ILE B CB 1 ATOM 2901 C CG1 . ILE B 1 2 ? 4.409 29.373 24.425 1.00 49.65 ? 2 ILE B CG1 1 ATOM 2902 C CG2 . ILE B 1 2 ? 6.090 28.101 25.682 1.00 41.46 ? 2 ILE B CG2 1 ATOM 2903 C CD1 . ILE B 1 2 ? 4.747 30.712 25.067 1.00 36.23 ? 2 ILE B CD1 1 ATOM 2904 N N . ASP B 1 3 ? 5.629 25.168 25.188 1.00 55.68 ? 3 ASP B N 1 ATOM 2905 C CA . ASP B 1 3 ? 6.125 23.960 25.830 1.00 52.43 ? 3 ASP B CA 1 ATOM 2906 C C . ASP B 1 3 ? 7.128 24.252 26.933 1.00 61.99 ? 3 ASP B C 1 ATOM 2907 O O . ASP B 1 3 ? 8.193 24.780 26.636 1.00 49.05 ? 3 ASP B O 1 ATOM 2908 C CB . ASP B 1 3 ? 6.770 23.024 24.805 1.00 42.78 ? 3 ASP B CB 1 ATOM 2909 C CG . ASP B 1 3 ? 7.164 21.775 25.504 1.00 59.76 ? 3 ASP B CG 1 ATOM 2910 O OD1 . ASP B 1 3 ? 6.420 21.218 26.287 1.00 52.94 ? 3 ASP B OD1 1 ATOM 2911 O OD2 . ASP B 1 3 ? 8.389 21.414 25.217 1.00 89.94 ? 3 ASP B OD2 1 ATOM 2912 N N . TYR B 1 4 ? 6.790 23.895 28.184 1.00 49.12 ? 4 TYR B N 1 ATOM 2913 C CA . TYR B 1 4 ? 7.644 24.132 29.314 1.00 35.55 ? 4 TYR B CA 1 ATOM 2914 C C . TYR B 1 4 ? 8.079 22.805 29.930 1.00 36.30 ? 4 TYR B C 1 ATOM 2915 O O . TYR B 1 4 ? 8.460 22.693 31.099 1.00 38.64 ? 4 TYR B O 1 ATOM 2916 C CB . TYR B 1 4 ? 6.756 24.871 30.318 1.00 47.29 ? 4 TYR B CB 1 ATOM 2917 C CG . TYR B 1 4 ? 6.266 26.222 29.868 1.00 46.37 ? 4 TYR B CG 1 ATOM 2918 C CD1 . TYR B 1 4 ? 4.964 26.406 29.403 1.00 41.99 ? 4 TYR B CD1 1 ATOM 2919 C CD2 . TYR B 1 4 ? 7.114 27.329 29.949 1.00 50.21 ? 4 TYR B CD2 1 ATOM 2920 C CE1 . TYR B 1 4 ? 4.518 27.674 29.030 1.00 25.96 ? 4 TYR B CE1 1 ATOM 2921 C CE2 . TYR B 1 4 ? 6.687 28.599 29.568 1.00 51.76 ? 4 TYR B CE2 1 ATOM 2922 C CZ . TYR B 1 4 ? 5.383 28.770 29.107 1.00 53.49 ? 4 TYR B CZ 1 ATOM 2923 O OH . TYR B 1 4 ? 4.972 30.026 28.717 1.00 56.18 ? 4 TYR B OH 1 ATOM 2924 N N . THR B 1 5 ? 7.956 21.764 29.119 1.00 39.43 ? 5 THR B N 1 ATOM 2925 C CA . THR B 1 5 ? 8.233 20.415 29.587 1.00 40.09 ? 5 THR B CA 1 ATOM 2926 C C . THR B 1 5 ? 9.646 20.095 29.963 1.00 44.74 ? 5 THR B C 1 ATOM 2927 O O . THR B 1 5 ? 9.920 19.164 30.727 1.00 47.03 ? 5 THR B O 1 ATOM 2928 C CB . THR B 1 5 ? 7.670 19.364 28.639 1.00 56.55 ? 5 THR B CB 1 ATOM 2929 O OG1 . THR B 1 5 ? 8.286 19.480 27.377 1.00 68.24 ? 5 THR B OG1 1 ATOM 2930 C CG2 . THR B 1 5 ? 6.172 19.590 28.549 1.00 39.52 ? 5 THR B CG2 1 ATOM 2931 N N . ALA B 1 6 ? 10.556 20.867 29.412 1.00 38.58 ? 6 ALA B N 1 ATOM 2932 C CA . ALA B 1 6 ? 11.940 20.627 29.734 1.00 27.80 ? 6 ALA B CA 1 ATOM 2933 C C . ALA B 1 6 ? 12.212 20.817 31.220 1.00 34.51 ? 6 ALA B C 1 ATOM 2934 O O . ALA B 1 6 ? 13.136 20.224 31.730 1.00 59.04 ? 6 ALA B O 1 ATOM 2935 C CB . ALA B 1 6 ? 12.815 21.496 28.844 1.00 27.55 ? 6 ALA B CB 1 ATOM 2936 N N . ALA B 1 7 ? 11.419 21.617 31.919 1.00 26.25 ? 7 ALA B N 1 ATOM 2937 C CA . ALA B 1 7 ? 11.618 21.855 33.342 1.00 19.86 ? 7 ALA B CA 1 ATOM 2938 C C . ALA B 1 7 ? 11.279 20.651 34.252 1.00 33.50 ? 7 ALA B C 1 ATOM 2939 O O . ALA B 1 7 ? 11.784 20.510 35.385 1.00 22.77 ? 7 ALA B O 1 ATOM 2940 C CB . ALA B 1 7 ? 10.800 23.074 33.707 1.00 24.04 ? 7 ALA B CB 1 ATOM 2941 N N . GLY B 1 8 ? 10.398 19.767 33.768 1.00 26.50 ? 8 GLY B N 1 ATOM 2942 C CA . GLY B 1 8 ? 9.968 18.625 34.553 1.00 19.56 ? 8 GLY B CA 1 ATOM 2943 C C . GLY B 1 8 ? 9.310 19.015 35.912 1.00 18.14 ? 8 GLY B C 1 ATOM 2944 O O . GLY B 1 8 ? 9.610 18.459 36.954 1.00 38.86 ? 8 GLY B O 1 ATOM 2945 N N . PHE B 1 9 ? 8.396 19.971 35.871 1.00 16.51 ? 9 PHE B N 1 ATOM 2946 C CA . PHE B 1 9 ? 7.712 20.476 37.016 1.00 25.23 ? 9 PHE B CA 1 ATOM 2947 C C . PHE B 1 9 ? 6.872 19.442 37.677 1.00 24.25 ? 9 PHE B C 1 ATOM 2948 O O . PHE B 1 9 ? 5.958 18.909 37.071 1.00 22.30 ? 9 PHE B O 1 ATOM 2949 C CB . PHE B 1 9 ? 6.785 21.607 36.595 1.00 26.47 ? 9 PHE B CB 1 ATOM 2950 C CG . PHE B 1 9 ? 7.573 22.837 36.320 1.00 23.49 ? 9 PHE B CG 1 ATOM 2951 C CD1 . PHE B 1 9 ? 7.314 23.563 35.159 1.00 32.29 ? 9 PHE B CD1 1 ATOM 2952 C CD2 . PHE B 1 9 ? 8.549 23.292 37.213 1.00 26.09 ? 9 PHE B CD2 1 ATOM 2953 C CE1 . PHE B 1 9 ? 8.019 24.725 34.850 1.00 34.04 ? 9 PHE B CE1 1 ATOM 2954 C CE2 . PHE B 1 9 ? 9.256 24.461 36.929 1.00 33.73 ? 9 PHE B CE2 1 ATOM 2955 C CZ . PHE B 1 9 ? 9.001 25.158 35.742 1.00 31.42 ? 9 PHE B CZ 1 ATOM 2956 N N . THR B 1 10 ? 7.188 19.194 38.928 1.00 20.93 ? 10 THR B N 1 ATOM 2957 C CA . THR B 1 10 ? 6.434 18.226 39.662 1.00 18.30 ? 10 THR B CA 1 ATOM 2958 C C . THR B 1 10 ? 6.075 18.763 41.003 1.00 25.92 ? 10 THR B C 1 ATOM 2959 O O . THR B 1 10 ? 6.894 19.374 41.668 1.00 21.92 ? 10 THR B O 1 ATOM 2960 C CB . THR B 1 10 ? 7.126 16.873 39.731 1.00 33.18 ? 10 THR B CB 1 ATOM 2961 O OG1 . THR B 1 10 ? 7.639 16.605 38.433 1.00 47.79 ? 10 THR B OG1 1 ATOM 2962 C CG2 . THR B 1 10 ? 6.070 15.841 40.085 1.00 32.20 ? 10 THR B CG2 1 ATOM 2963 N N . LEU B 1 11 ? 4.818 18.570 41.352 1.00 28.67 ? 11 LEU B N 1 ATOM 2964 C CA . LEU B 1 11 ? 4.367 19.063 42.618 1.00 25.25 ? 11 LEU B CA 1 ATOM 2965 C C . LEU B 1 11 ? 3.774 17.917 43.371 1.00 21.57 ? 11 LEU B C 1 ATOM 2966 O O . LEU B 1 11 ? 2.802 17.325 42.921 1.00 31.31 ? 11 LEU B O 1 ATOM 2967 C CB . LEU B 1 11 ? 3.379 20.222 42.449 1.00 22.65 ? 11 LEU B CB 1 ATOM 2968 C CG . LEU B 1 11 ? 2.590 20.493 43.721 1.00 31.84 ? 11 LEU B CG 1 ATOM 2969 C CD1 . LEU B 1 11 ? 3.513 21.134 44.763 1.00 36.92 ? 11 LEU B CD1 1 ATOM 2970 C CD2 . LEU B 1 11 ? 1.500 21.482 43.340 1.00 29.66 ? 11 LEU B CD2 1 ATOM 2971 N N . LEU B 1 12 ? 4.409 17.631 44.490 1.00 31.82 ? 12 LEU B N 1 ATOM 2972 C CA . LEU B 1 12 ? 4.045 16.571 45.437 1.00 34.67 ? 12 LEU B CA 1 ATOM 2973 C C . LEU B 1 12 ? 3.277 17.229 46.545 1.00 27.60 ? 12 LEU B C 1 ATOM 2974 O O . LEU B 1 12 ? 3.822 18.039 47.266 1.00 28.36 ? 12 LEU B O 1 ATOM 2975 C CB . LEU B 1 12 ? 5.325 15.844 45.888 1.00 43.07 ? 12 LEU B CB 1 ATOM 2976 C CG . LEU B 1 12 ? 6.100 15.487 44.613 1.00 49.03 ? 12 LEU B CG 1 ATOM 2977 C CD1 . LEU B 1 12 ? 7.529 15.981 44.639 1.00 46.98 ? 12 LEU B CD1 1 ATOM 2978 C CD2 . LEU B 1 12 ? 6.008 14.009 44.233 1.00 32.59 ? 12 LEU B CD2 1 ATOM 2979 N N . GLN B 1 13 ? 1.998 16.879 46.595 1.00 35.08 ? 13 GLN B N 1 ATOM 2980 C CA . GLN B 1 13 ? 1.002 17.464 47.451 1.00 35.77 ? 13 GLN B CA 1 ATOM 2981 C C . GLN B 1 13 ? 0.362 16.667 48.562 1.00 28.33 ? 13 GLN B C 1 ATOM 2982 O O . GLN B 1 13 ? -0.066 15.552 48.395 1.00 40.23 ? 13 GLN B O 1 ATOM 2983 C CB . GLN B 1 13 ? -0.152 17.771 46.501 1.00 38.94 ? 13 GLN B CB 1 ATOM 2984 C CG . GLN B 1 13 ? -0.496 19.255 46.420 1.00 82.69 ? 13 GLN B CG 1 ATOM 2985 C CD . GLN B 1 13 ? -1.739 19.503 45.609 1.00 83.42 ? 13 GLN B CD 1 ATOM 2986 O OE1 . GLN B 1 13 ? -1.978 20.646 45.200 1.00 57.58 ? 13 GLN B OE1 1 ATOM 2987 N NE2 . GLN B 1 13 ? -2.531 18.443 45.382 1.00 58.27 ? 13 GLN B NE2 1 ATOM 2988 N N . GLY B 1 14 ? 0.274 17.299 49.704 1.00 33.34 ? 14 GLY B N 1 ATOM 2989 C CA . GLY B 1 14 ? -0.421 16.747 50.861 1.00 32.19 ? 14 GLY B CA 1 ATOM 2990 C C . GLY B 1 14 ? 0.187 15.691 51.724 1.00 41.42 ? 14 GLY B C 1 ATOM 2991 O O . GLY B 1 14 ? -0.522 15.011 52.504 1.00 50.25 ? 14 GLY B O 1 ATOM 2992 N N . ALA B 1 15 ? 1.478 15.526 51.649 1.00 38.40 ? 15 ALA B N 1 ATOM 2993 C CA . ALA B 1 15 ? 2.034 14.488 52.480 1.00 29.41 ? 15 ALA B CA 1 ATOM 2994 C C . ALA B 1 15 ? 2.565 15.009 53.800 1.00 22.19 ? 15 ALA B C 1 ATOM 2995 O O . ALA B 1 15 ? 2.802 16.208 53.928 1.00 25.98 ? 15 ALA B O 1 ATOM 2996 C CB . ALA B 1 15 ? 3.131 13.781 51.712 1.00 29.29 ? 15 ALA B CB 1 ATOM 2997 N N . HIS B 1 16 ? 2.718 14.082 54.769 1.00 22.82 ? 16 HIS B N 1 ATOM 2998 C CA . HIS B 1 16 ? 3.280 14.424 56.028 1.00 25.17 ? 16 HIS B CA 1 ATOM 2999 C C . HIS B 1 16 ? 4.761 14.278 55.763 1.00 35.44 ? 16 HIS B C 1 ATOM 3000 O O . HIS B 1 16 ? 5.247 13.174 55.561 1.00 27.65 ? 16 HIS B O 1 ATOM 3001 C CB . HIS B 1 16 ? 2.801 13.571 57.199 1.00 23.91 ? 16 HIS B CB 1 ATOM 3002 C CG . HIS B 1 16 ? 3.339 14.021 58.530 1.00 36.11 ? 16 HIS B CG 1 ATOM 3003 N ND1 . HIS B 1 16 ? 2.831 13.539 59.717 1.00 44.34 ? 16 HIS B ND1 1 ATOM 3004 C CD2 . HIS B 1 16 ? 4.346 14.863 58.827 1.00 36.08 ? 16 HIS B CD2 1 ATOM 3005 C CE1 . HIS B 1 16 ? 3.512 14.093 60.704 1.00 39.00 ? 16 HIS B CE1 1 ATOM 3006 N NE2 . HIS B 1 16 ? 4.430 14.889 60.200 1.00 39.84 ? 16 HIS B NE2 1 ATOM 3007 N N . LEU B 1 17 ? 5.420 15.428 55.721 1.00 25.88 ? 17 LEU B N 1 ATOM 3008 C CA . LEU B 1 17 ? 6.816 15.508 55.445 1.00 24.45 ? 17 LEU B CA 1 ATOM 3009 C C . LEU B 1 17 ? 7.727 15.406 56.658 1.00 33.70 ? 17 LEU B C 1 ATOM 3010 O O . LEU B 1 17 ? 7.517 16.015 57.700 1.00 36.11 ? 17 LEU B O 1 ATOM 3011 C CB . LEU B 1 17 ? 7.028 16.779 54.597 1.00 20.52 ? 17 LEU B CB 1 ATOM 3012 C CG . LEU B 1 17 ? 8.476 17.279 54.365 1.00 24.80 ? 17 LEU B CG 1 ATOM 3013 C CD1 . LEU B 1 17 ? 9.322 16.285 53.580 1.00 21.80 ? 17 LEU B CD1 1 ATOM 3014 C CD2 . LEU B 1 17 ? 8.368 18.504 53.501 1.00 36.67 ? 17 LEU B CD2 1 ATOM 3015 N N . TYR B 1 18 ? 8.757 14.590 56.476 1.00 22.55 ? 18 TYR B N 1 ATOM 3016 C CA . TYR B 1 18 ? 9.845 14.405 57.407 1.00 31.53 ? 18 TYR B CA 1 ATOM 3017 C C . TYR B 1 18 ? 11.062 14.796 56.589 1.00 31.17 ? 18 TYR B C 1 ATOM 3018 O O . TYR B 1 18 ? 11.393 14.155 55.611 1.00 25.78 ? 18 TYR B O 1 ATOM 3019 C CB . TYR B 1 18 ? 9.910 12.996 57.961 1.00 28.05 ? 18 TYR B CB 1 ATOM 3020 C CG . TYR B 1 18 ? 8.706 12.653 58.814 1.00 29.74 ? 18 TYR B CG 1 ATOM 3021 C CD1 . TYR B 1 18 ? 7.525 12.213 58.206 1.00 39.08 ? 18 TYR B CD1 1 ATOM 3022 C CD2 . TYR B 1 18 ? 8.736 12.756 60.205 1.00 21.98 ? 18 TYR B CD2 1 ATOM 3023 C CE1 . TYR B 1 18 ? 6.396 11.869 58.955 1.00 21.74 ? 18 TYR B CE1 1 ATOM 3024 C CE2 . TYR B 1 18 ? 7.612 12.424 60.966 1.00 28.14 ? 18 TYR B CE2 1 ATOM 3025 C CZ . TYR B 1 18 ? 6.451 11.961 60.345 1.00 28.99 ? 18 TYR B CZ 1 ATOM 3026 O OH . TYR B 1 18 ? 5.355 11.628 61.096 1.00 46.77 ? 18 TYR B OH 1 ATOM 3027 N N . ALA B 1 19 ? 11.654 15.907 56.967 1.00 19.78 ? 19 ALA B N 1 ATOM 3028 C CA . ALA B 1 19 ? 12.712 16.463 56.200 1.00 21.86 ? 19 ALA B CA 1 ATOM 3029 C C . ALA B 1 19 ? 14.146 15.993 56.252 1.00 19.40 ? 19 ALA B C 1 ATOM 3030 O O . ALA B 1 19 ? 14.921 16.492 55.420 1.00 28.07 ? 19 ALA B O 1 ATOM 3031 C CB . ALA B 1 19 ? 12.546 17.971 56.022 1.00 20.62 ? 19 ALA B CB 1 ATOM 3032 N N . PRO B 1 20 ? 14.556 15.100 57.160 1.00 21.77 ? 20 PRO B N 1 ATOM 3033 C CA . PRO B 1 20 ? 13.815 14.339 58.198 1.00 30.57 ? 20 PRO B CA 1 ATOM 3034 C C . PRO B 1 20 ? 13.001 15.068 59.282 1.00 37.73 ? 20 PRO B C 1 ATOM 3035 O O . PRO B 1 20 ? 12.069 14.508 59.877 1.00 32.01 ? 20 PRO B O 1 ATOM 3036 C CB . PRO B 1 20 ? 14.880 13.515 58.906 1.00 19.24 ? 20 PRO B CB 1 ATOM 3037 C CG . PRO B 1 20 ? 16.234 14.110 58.535 1.00 15.18 ? 20 PRO B CG 1 ATOM 3038 C CD . PRO B 1 20 ? 15.986 15.198 57.507 1.00 13.54 ? 20 PRO B CD 1 ATOM 3039 N N . GLU B 1 21 ? 13.342 16.305 59.587 1.00 35.83 ? 21 GLU B N 1 ATOM 3040 C CA . GLU B 1 21 ? 12.590 17.030 60.600 1.00 28.32 ? 21 GLU B CA 1 ATOM 3041 C C . GLU B 1 21 ? 11.112 16.957 60.328 1.00 25.00 ? 21 GLU B C 1 ATOM 3042 O O . GLU B 1 21 ? 10.660 17.068 59.201 1.00 17.57 ? 21 GLU B O 1 ATOM 3043 C CB . GLU B 1 21 ? 13.049 18.498 60.654 1.00 29.67 ? 21 GLU B CB 1 ATOM 3044 C CG . GLU B 1 21 ? 14.570 18.589 60.982 1.00 47.01 ? 21 GLU B CG 1 ATOM 3045 C CD . GLU B 1 21 ? 15.464 18.406 59.772 1.00 100.00 ? 21 GLU B CD 1 ATOM 3046 O OE1 . GLU B 1 21 ? 15.046 18.276 58.621 1.00 73.70 ? 21 GLU B OE1 1 ATOM 3047 O OE2 . GLU B 1 21 ? 16.740 18.361 60.111 1.00 100.00 ? 21 GLU B OE2 1 ATOM 3048 N N . ASP B 1 22 ? 10.308 16.740 61.345 1.00 25.12 ? 22 ASP B N 1 ATOM 3049 C CA . ASP B 1 22 ? 8.882 16.701 61.076 1.00 21.22 ? 22 ASP B CA 1 ATOM 3050 C C . ASP B 1 22 ? 8.387 18.068 60.643 1.00 22.76 ? 22 ASP B C 1 ATOM 3051 O O . ASP B 1 22 ? 8.405 18.992 61.419 1.00 24.10 ? 22 ASP B O 1 ATOM 3052 C CB . ASP B 1 22 ? 8.109 16.402 62.349 1.00 17.88 ? 22 ASP B CB 1 ATOM 3053 C CG . ASP B 1 22 ? 6.657 16.160 62.022 1.00 28.31 ? 22 ASP B CG 1 ATOM 3054 O OD1 . ASP B 1 22 ? 6.151 16.413 60.959 1.00 43.87 ? 22 ASP B OD1 1 ATOM 3055 O OD2 . ASP B 1 22 ? 5.996 15.590 62.975 1.00 49.20 ? 22 ASP B OD2 1 ATOM 3056 N N . ARG B 1 23 ? 7.874 18.190 59.433 1.00 25.35 ? 23 ARG B N 1 ATOM 3057 C CA . ARG B 1 23 ? 7.389 19.467 58.988 1.00 33.37 ? 23 ARG B CA 1 ATOM 3058 C C . ARG B 1 23 ? 5.886 19.424 58.812 1.00 38.38 ? 23 ARG B C 1 ATOM 3059 O O . ARG B 1 23 ? 5.272 20.236 58.141 1.00 28.08 ? 23 ARG B O 1 ATOM 3060 C CB . ARG B 1 23 ? 8.076 19.835 57.674 1.00 25.02 ? 23 ARG B CB 1 ATOM 3061 C CG . ARG B 1 23 ? 9.584 19.967 57.873 1.00 40.30 ? 23 ARG B CG 1 ATOM 3062 C CD . ARG B 1 23 ? 10.111 21.363 58.294 1.00 100.00 ? 23 ARG B CD 1 ATOM 3063 N NE . ARG B 1 23 ? 11.578 21.380 58.592 1.00 100.00 ? 23 ARG B NE 1 ATOM 3064 C CZ . ARG B 1 23 ? 12.586 21.601 57.695 1.00 100.00 ? 23 ARG B CZ 1 ATOM 3065 N NH1 . ARG B 1 23 ? 12.345 21.740 56.388 1.00 100.00 ? 23 ARG B NH1 1 ATOM 3066 N NH2 . ARG B 1 23 ? 13.862 21.570 58.115 1.00 57.32 ? 23 ARG B NH2 1 ATOM 3067 N N . GLY B 1 24 ? 5.288 18.416 59.381 1.00 27.14 ? 24 GLY B N 1 ATOM 3068 C CA . GLY B 1 24 ? 3.855 18.218 59.258 1.00 23.40 ? 24 GLY B CA 1 ATOM 3069 C C . GLY B 1 24 ? 3.396 18.124 57.807 1.00 28.53 ? 24 GLY B C 1 ATOM 3070 O O . GLY B 1 24 ? 4.087 17.705 56.922 1.00 26.53 ? 24 GLY B O 1 ATOM 3071 N N . ILE B 1 25 ? 2.189 18.525 57.542 1.00 27.10 ? 25 ILE B N 1 ATOM 3072 C CA . ILE B 1 25 ? 1.693 18.496 56.205 1.00 20.60 ? 25 ILE B CA 1 ATOM 3073 C C . ILE B 1 25 ? 2.239 19.625 55.367 1.00 34.45 ? 25 ILE B C 1 ATOM 3074 O O . ILE B 1 25 ? 2.018 20.830 55.550 1.00 29.89 ? 25 ILE B O 1 ATOM 3075 C CB . ILE B 1 25 ? 0.178 18.318 56.120 1.00 35.27 ? 25 ILE B CB 1 ATOM 3076 C CG1 . ILE B 1 25 ? -0.163 16.871 56.505 1.00 38.22 ? 25 ILE B CG1 1 ATOM 3077 C CG2 . ILE B 1 25 ? -0.240 18.611 54.687 1.00 21.33 ? 25 ILE B CG2 1 ATOM 3078 C CD1 . ILE B 1 25 ? -1.513 16.378 56.002 1.00 62.57 ? 25 ILE B CD1 1 ATOM 3079 N N . CYS B 1 26 ? 2.986 19.204 54.392 1.00 33.53 ? 26 CYS B N 1 ATOM 3080 C CA . CYS B 1 26 ? 3.670 20.187 53.626 1.00 34.98 ? 26 CYS B CA 1 ATOM 3081 C C . CYS B 1 26 ? 3.775 19.835 52.166 1.00 31.60 ? 26 CYS B C 1 ATOM 3082 O O . CYS B 1 26 ? 3.652 18.683 51.806 1.00 36.71 ? 26 CYS B O 1 ATOM 3083 C CB . CYS B 1 26 ? 5.073 20.191 54.257 1.00 27.69 ? 26 CYS B CB 1 ATOM 3084 S SG . CYS B 1 26 ? 5.932 21.693 53.921 1.00 36.56 ? 26 CYS B SG 1 ATOM 3085 N N . ASP B 1 27 ? 4.025 20.821 51.333 1.00 33.34 ? 27 ASP B N 1 ATOM 3086 C CA . ASP B 1 27 ? 4.129 20.545 49.895 1.00 41.91 ? 27 ASP B CA 1 ATOM 3087 C C . ASP B 1 27 ? 5.546 20.614 49.386 1.00 32.47 ? 27 ASP B C 1 ATOM 3088 O O . ASP B 1 27 ? 6.386 21.246 50.026 1.00 28.21 ? 27 ASP B O 1 ATOM 3089 C CB . ASP B 1 27 ? 3.247 21.457 49.015 1.00 40.47 ? 27 ASP B CB 1 ATOM 3090 C CG . ASP B 1 27 ? 1.786 21.119 49.127 1.00 46.79 ? 27 ASP B CG 1 ATOM 3091 O OD1 . ASP B 1 27 ? 1.387 20.159 49.772 1.00 31.83 ? 27 ASP B OD1 1 ATOM 3092 O OD2 . ASP B 1 27 ? 1.020 21.928 48.419 1.00 34.38 ? 27 ASP B OD2 1 ATOM 3093 N N . VAL B 1 28 ? 5.808 19.968 48.248 1.00 27.86 ? 28 VAL B N 1 ATOM 3094 C CA . VAL B 1 28 ? 7.163 20.019 47.692 1.00 23.72 ? 28 VAL B CA 1 ATOM 3095 C C . VAL B 1 28 ? 7.110 20.227 46.203 1.00 28.52 ? 28 VAL B C 1 ATOM 3096 O O . VAL B 1 28 ? 6.477 19.470 45.462 1.00 29.71 ? 28 VAL B O 1 ATOM 3097 C CB . VAL B 1 28 ? 7.986 18.780 48.040 1.00 29.13 ? 28 VAL B CB 1 ATOM 3098 C CG1 . VAL B 1 28 ? 9.389 18.895 47.459 1.00 34.43 ? 28 VAL B CG1 1 ATOM 3099 C CG2 . VAL B 1 28 ? 8.099 18.598 49.549 1.00 18.49 ? 28 VAL B CG2 1 ATOM 3100 N N . LEU B 1 29 ? 7.757 21.280 45.748 1.00 19.93 ? 29 LEU B N 1 ATOM 3101 C CA . LEU B 1 29 ? 7.761 21.518 44.322 1.00 24.25 ? 29 LEU B CA 1 ATOM 3102 C C . LEU B 1 29 ? 9.130 21.208 43.782 1.00 40.18 ? 29 LEU B C 1 ATOM 3103 O O . LEU B 1 29 ? 10.118 21.588 44.396 1.00 29.72 ? 29 LEU B O 1 ATOM 3104 C CB . LEU B 1 29 ? 7.397 22.954 43.956 1.00 26.25 ? 29 LEU B CB 1 ATOM 3105 C CG . LEU B 1 29 ? 7.503 23.248 42.482 1.00 23.65 ? 29 LEU B CG 1 ATOM 3106 C CD1 . LEU B 1 29 ? 6.382 22.607 41.677 1.00 27.83 ? 29 LEU B CD1 1 ATOM 3107 C CD2 . LEU B 1 29 ? 7.417 24.734 42.323 1.00 11.93 ? 29 LEU B CD2 1 ATOM 3108 N N . VAL B 1 30 ? 9.150 20.517 42.648 1.00 27.11 ? 30 VAL B N 1 ATOM 3109 C CA . VAL B 1 30 ? 10.369 20.094 42.011 1.00 25.32 ? 30 VAL B CA 1 ATOM 3110 C C . VAL B 1 30 ? 10.515 20.535 40.574 1.00 26.03 ? 30 VAL B C 1 ATOM 3111 O O . VAL B 1 30 ? 9.618 20.461 39.728 1.00 35.41 ? 30 VAL B O 1 ATOM 3112 C CB . VAL B 1 30 ? 10.424 18.565 41.953 1.00 19.19 ? 30 VAL B CB 1 ATOM 3113 C CG1 . VAL B 1 30 ? 11.713 18.140 41.268 1.00 13.39 ? 30 VAL B CG1 1 ATOM 3114 C CG2 . VAL B 1 30 ? 10.399 17.966 43.341 1.00 16.33 ? 30 VAL B CG2 1 ATOM 3115 N N . ALA B 1 31 ? 11.719 20.907 40.240 1.00 21.58 ? 31 ALA B N 1 ATOM 3116 C CA . ALA B 1 31 ? 12.051 21.257 38.875 1.00 19.92 ? 31 ALA B CA 1 ATOM 3117 C C . ALA B 1 31 ? 13.506 20.924 38.601 1.00 30.40 ? 31 ALA B C 1 ATOM 3118 O O . ALA B 1 31 ? 14.374 21.119 39.452 1.00 27.11 ? 31 ALA B O 1 ATOM 3119 C CB . ALA B 1 31 ? 11.715 22.658 38.456 1.00 20.39 ? 31 ALA B CB 1 ATOM 3120 N N . ASN B 1 32 ? 13.728 20.399 37.396 1.00 28.48 ? 32 ASN B N 1 ATOM 3121 C CA . ASN B 1 32 ? 15.026 19.983 36.895 1.00 28.14 ? 32 ASN B CA 1 ATOM 3122 C C . ASN B 1 32 ? 15.779 19.101 37.893 1.00 34.40 ? 32 ASN B C 1 ATOM 3123 O O . ASN B 1 32 ? 17.011 19.231 38.058 1.00 22.85 ? 32 ASN B O 1 ATOM 3124 C CB . ASN B 1 32 ? 15.919 21.145 36.403 1.00 22.41 ? 32 ASN B CB 1 ATOM 3125 C CG . ASN B 1 32 ? 15.311 22.039 35.341 1.00 40.08 ? 32 ASN B CG 1 ATOM 3126 O OD1 . ASN B 1 32 ? 15.126 23.249 35.519 1.00 35.13 ? 32 ASN B OD1 1 ATOM 3127 N ND2 . ASN B 1 32 ? 15.046 21.434 34.189 1.00 34.68 ? 32 ASN B ND2 1 ATOM 3128 N N . GLY B 1 33 ? 15.032 18.218 38.565 1.00 25.01 ? 33 GLY B N 1 ATOM 3129 C CA . GLY B 1 33 ? 15.594 17.297 39.529 1.00 31.30 ? 33 GLY B CA 1 ATOM 3130 C C . GLY B 1 33 ? 15.934 17.931 40.850 1.00 29.77 ? 33 GLY B C 1 ATOM 3131 O O . GLY B 1 33 ? 16.441 17.236 41.715 1.00 23.33 ? 33 GLY B O 1 ATOM 3132 N N . LYS B 1 34 ? 15.649 19.228 40.980 1.00 26.57 ? 34 LYS B N 1 ATOM 3133 C CA . LYS B 1 34 ? 15.966 19.909 42.210 1.00 24.13 ? 34 LYS B CA 1 ATOM 3134 C C . LYS B 1 34 ? 14.709 20.315 42.934 1.00 24.62 ? 34 LYS B C 1 ATOM 3135 O O . LYS B 1 34 ? 13.697 20.545 42.295 1.00 20.55 ? 34 LYS B O 1 ATOM 3136 C CB . LYS B 1 34 ? 16.744 21.179 41.963 1.00 32.85 ? 34 LYS B CB 1 ATOM 3137 C CG . LYS B 1 34 ? 17.990 20.938 41.155 1.00 52.94 ? 34 LYS B CG 1 ATOM 3138 C CD . LYS B 1 34 ? 19.149 20.437 41.995 1.00 100.00 ? 34 LYS B CD 1 ATOM 3139 C CE . LYS B 1 34 ? 20.520 20.819 41.407 1.00 100.00 ? 34 LYS B CE 1 ATOM 3140 N NZ . LYS B 1 34 ? 20.507 22.142 40.735 1.00 100.00 ? 34 LYS B NZ 1 ATOM 3141 N N . ILE B 1 35 ? 14.804 20.403 44.258 1.00 28.24 ? 35 ILE B N 1 ATOM 3142 C CA . ILE B 1 35 ? 13.695 20.859 45.055 1.00 25.29 ? 35 ILE B CA 1 ATOM 3143 C C . ILE B 1 35 ? 13.777 22.372 44.995 1.00 35.10 ? 35 ILE B C 1 ATOM 3144 O O . ILE B 1 35 ? 14.806 22.977 45.354 1.00 20.66 ? 35 ILE B O 1 ATOM 3145 C CB . ILE B 1 35 ? 13.804 20.421 46.485 1.00 24.75 ? 35 ILE B CB 1 ATOM 3146 C CG1 . ILE B 1 35 ? 13.882 18.900 46.567 1.00 27.85 ? 35 ILE B CG1 1 ATOM 3147 C CG2 . ILE B 1 35 ? 12.650 21.019 47.283 1.00 16.15 ? 35 ILE B CG2 1 ATOM 3148 C CD1 . ILE B 1 35 ? 14.394 18.386 47.909 1.00 21.79 ? 35 ILE B CD1 1 ATOM 3149 N N . ILE B 1 36 ? 12.714 22.976 44.456 1.00 33.48 ? 36 ILE B N 1 ATOM 3150 C CA . ILE B 1 36 ? 12.665 24.409 44.313 1.00 24.20 ? 36 ILE B CA 1 ATOM 3151 C C . ILE B 1 36 ? 11.744 25.095 45.280 1.00 22.52 ? 36 ILE B C 1 ATOM 3152 O O . ILE B 1 36 ? 11.794 26.291 45.332 1.00 32.53 ? 36 ILE B O 1 ATOM 3153 C CB . ILE B 1 36 ? 12.384 24.906 42.915 1.00 29.28 ? 36 ILE B CB 1 ATOM 3154 C CG1 . ILE B 1 36 ? 11.064 24.330 42.473 1.00 35.93 ? 36 ILE B CG1 1 ATOM 3155 C CG2 . ILE B 1 36 ? 13.481 24.491 41.950 1.00 26.14 ? 36 ILE B CG2 1 ATOM 3156 C CD1 . ILE B 1 36 ? 10.438 25.242 41.440 1.00 47.52 ? 36 ILE B CD1 1 ATOM 3157 N N . ALA B 1 37 ? 10.960 24.350 46.050 1.00 26.30 ? 37 ALA B N 1 ATOM 3158 C CA . ALA B 1 37 ? 10.053 24.923 47.019 1.00 29.82 ? 37 ALA B CA 1 ATOM 3159 C C . ALA B 1 37 ? 9.472 23.881 47.960 1.00 42.02 ? 37 ALA B C 1 ATOM 3160 O O . ALA B 1 37 ? 9.090 22.771 47.527 1.00 38.38 ? 37 ALA B O 1 ATOM 3161 C CB . ALA B 1 37 ? 8.934 25.679 46.313 1.00 31.12 ? 37 ALA B CB 1 ATOM 3162 N N . VAL B 1 38 ? 9.411 24.277 49.247 1.00 27.31 ? 38 VAL B N 1 ATOM 3163 C CA . VAL B 1 38 ? 8.880 23.474 50.342 1.00 25.19 ? 38 VAL B CA 1 ATOM 3164 C C . VAL B 1 38 ? 8.024 24.359 51.217 1.00 36.75 ? 38 VAL B C 1 ATOM 3165 O O . VAL B 1 38 ? 8.505 25.270 51.897 1.00 39.39 ? 38 VAL B O 1 ATOM 3166 C CB . VAL B 1 38 ? 9.910 22.811 51.219 1.00 27.45 ? 38 VAL B CB 1 ATOM 3167 C CG1 . VAL B 1 38 ? 9.101 22.014 52.226 1.00 25.91 ? 38 VAL B CG1 1 ATOM 3168 C CG2 . VAL B 1 38 ? 10.773 21.895 50.365 1.00 28.39 ? 38 VAL B CG2 1 ATOM 3169 N N . ALA B 1 39 ? 6.726 24.117 51.168 1.00 39.69 ? 39 ALA B N 1 ATOM 3170 C CA . ALA B 1 39 ? 5.794 24.943 51.897 1.00 35.62 ? 39 ALA B CA 1 ATOM 3171 C C . ALA B 1 39 ? 4.407 24.335 51.935 1.00 45.72 ? 39 ALA B C 1 ATOM 3172 O O . ALA B 1 39 ? 4.015 23.466 51.163 1.00 37.02 ? 39 ALA B O 1 ATOM 3173 C CB . ALA B 1 39 ? 5.706 26.283 51.184 1.00 31.85 ? 39 ALA B CB 1 ATOM 3174 N N . SER B 1 40 ? 3.621 24.817 52.855 1.00 57.78 ? 40 SER B N 1 ATOM 3175 C CA . SER B 1 40 ? 2.277 24.315 52.927 1.00 55.55 ? 40 SER B CA 1 ATOM 3176 C C . SER B 1 40 ? 1.451 25.029 51.865 1.00 44.15 ? 40 SER B C 1 ATOM 3177 O O . SER B 1 40 ? 1.623 26.210 51.598 1.00 53.66 ? 40 SER B O 1 ATOM 3178 C CB . SER B 1 40 ? 1.689 24.499 54.319 1.00 64.87 ? 40 SER B CB 1 ATOM 3179 O OG . SER B 1 40 ? 0.882 23.388 54.624 1.00 84.34 ? 40 SER B OG 1 ATOM 3180 N N . ASN B 1 41 ? 0.584 24.292 51.225 1.00 24.34 ? 41 ASN B N 1 ATOM 3181 C CA . ASN B 1 41 ? -0.298 24.838 50.224 1.00 30.49 ? 41 ASN B CA 1 ATOM 3182 C C . ASN B 1 41 ? 0.283 25.536 49.006 1.00 44.72 ? 41 ASN B C 1 ATOM 3183 O O . ASN B 1 41 ? 0.117 26.743 48.764 1.00 59.52 ? 41 ASN B O 1 ATOM 3184 C CB . ASN B 1 41 ? -1.481 25.622 50.855 1.00 39.45 ? 41 ASN B CB 1 ATOM 3185 C CG . ASN B 1 41 ? -2.161 24.874 51.990 1.00 69.11 ? 41 ASN B CG 1 ATOM 3186 O OD1 . ASN B 1 41 ? -2.750 23.807 51.790 1.00 100.00 ? 41 ASN B OD1 1 ATOM 3187 N ND2 . ASN B 1 41 ? -2.050 25.446 53.198 1.00 100.00 ? 41 ASN B ND2 1 ATOM 3188 N N . ILE B 1 42 ? 0.913 24.760 48.172 1.00 34.80 ? 42 ILE B N 1 ATOM 3189 C CA . ILE B 1 42 ? 1.451 25.364 46.976 1.00 36.12 ? 42 ILE B CA 1 ATOM 3190 C C . ILE B 1 42 ? 0.436 25.294 45.841 1.00 38.04 ? 42 ILE B C 1 ATOM 3191 O O . ILE B 1 42 ? -0.188 24.262 45.598 1.00 45.55 ? 42 ILE B O 1 ATOM 3192 C CB . ILE B 1 42 ? 2.779 24.703 46.608 1.00 35.95 ? 42 ILE B CB 1 ATOM 3193 C CG1 . ILE B 1 42 ? 3.702 24.691 47.822 1.00 41.04 ? 42 ILE B CG1 1 ATOM 3194 C CG2 . ILE B 1 42 ? 3.409 25.445 45.442 1.00 38.81 ? 42 ILE B CG2 1 ATOM 3195 C CD1 . ILE B 1 42 ? 5.112 24.165 47.548 1.00 34.51 ? 42 ILE B CD1 1 ATOM 3196 N N . PRO B 1 43 ? 0.296 26.399 45.136 1.00 37.23 ? 43 PRO B N 1 ATOM 3197 C CA . PRO B 1 43 ? -0.626 26.522 44.024 1.00 38.35 ? 43 PRO B CA 1 ATOM 3198 C C . PRO B 1 43 ? -0.348 25.603 42.861 1.00 42.20 ? 43 PRO B C 1 ATOM 3199 O O . PRO B 1 43 ? 0.570 25.829 42.094 1.00 42.32 ? 43 PRO B O 1 ATOM 3200 C CB . PRO B 1 43 ? -0.554 27.975 43.556 1.00 46.27 ? 43 PRO B CB 1 ATOM 3201 C CG . PRO B 1 43 ? 0.365 28.716 44.514 1.00 57.46 ? 43 PRO B CG 1 ATOM 3202 C CD . PRO B 1 43 ? 0.800 27.719 45.589 1.00 48.20 ? 43 PRO B CD 1 ATOM 3203 N N . SER B 1 44 ? -1.205 24.609 42.696 1.00 46.80 ? 44 SER B N 1 ATOM 3204 C CA . SER B 1 44 ? -1.133 23.628 41.625 1.00 44.29 ? 44 SER B CA 1 ATOM 3205 C C . SER B 1 44 ? -0.955 24.246 40.247 1.00 51.02 ? 44 SER B C 1 ATOM 3206 O O . SER B 1 44 ? -0.699 23.552 39.258 1.00 54.94 ? 44 SER B O 1 ATOM 3207 C CB . SER B 1 44 ? -2.385 22.767 41.620 1.00 47.91 ? 44 SER B CB 1 ATOM 3208 O OG . SER B 1 44 ? -3.271 23.199 42.642 1.00 96.77 ? 44 SER B OG 1 ATOM 3209 N N . ASP B 1 45 ? -1.131 25.558 40.187 1.00 46.25 ? 45 ASP B N 1 ATOM 3210 C CA . ASP B 1 45 ? -1.008 26.274 38.930 1.00 54.87 ? 45 ASP B CA 1 ATOM 3211 C C . ASP B 1 45 ? 0.178 27.219 38.931 1.00 49.65 ? 45 ASP B C 1 ATOM 3212 O O . ASP B 1 45 ? 0.473 27.855 37.935 1.00 50.05 ? 45 ASP B O 1 ATOM 3213 C CB . ASP B 1 45 ? -2.299 27.073 38.662 1.00 60.70 ? 45 ASP B CB 1 ATOM 3214 C CG . ASP B 1 45 ? -2.553 28.134 39.704 1.00 75.93 ? 45 ASP B CG 1 ATOM 3215 O OD1 . ASP B 1 45 ? -1.925 28.225 40.746 1.00 79.96 ? 45 ASP B OD1 1 ATOM 3216 O OD2 . ASP B 1 45 ? -3.504 28.965 39.347 1.00 100.00 ? 45 ASP B OD2 1 ATOM 3217 N N . ILE B 1 46 ? 0.853 27.332 40.069 1.00 36.39 ? 46 ILE B N 1 ATOM 3218 C CA . ILE B 1 46 ? 2.001 28.204 40.198 1.00 32.56 ? 46 ILE B CA 1 ATOM 3219 C C . ILE B 1 46 ? 2.998 28.124 39.025 1.00 48.51 ? 46 ILE B C 1 ATOM 3220 O O . ILE B 1 46 ? 3.665 29.101 38.719 1.00 46.84 ? 46 ILE B O 1 ATOM 3221 C CB . ILE B 1 46 ? 2.633 27.988 41.561 1.00 41.23 ? 46 ILE B CB 1 ATOM 3222 C CG1 . ILE B 1 46 ? 3.663 29.072 41.841 1.00 47.07 ? 46 ILE B CG1 1 ATOM 3223 C CG2 . ILE B 1 46 ? 3.226 26.588 41.694 1.00 28.01 ? 46 ILE B CG2 1 ATOM 3224 C CD1 . ILE B 1 46 ? 3.141 30.489 41.611 1.00 26.51 ? 46 ILE B CD1 1 ATOM 3225 N N . VAL B 1 47 ? 3.083 26.964 38.357 1.00 29.81 ? 47 VAL B N 1 ATOM 3226 C CA . VAL B 1 47 ? 3.950 26.753 37.224 1.00 26.86 ? 47 VAL B CA 1 ATOM 3227 C C . VAL B 1 47 ? 3.276 25.890 36.177 1.00 45.92 ? 47 VAL B C 1 ATOM 3228 O O . VAL B 1 47 ? 2.533 24.957 36.483 1.00 50.62 ? 47 VAL B O 1 ATOM 3229 C CB . VAL B 1 47 ? 5.316 26.149 37.530 1.00 31.55 ? 47 VAL B CB 1 ATOM 3230 C CG1 . VAL B 1 47 ? 6.165 27.060 38.426 1.00 27.82 ? 47 VAL B CG1 1 ATOM 3231 C CG2 . VAL B 1 47 ? 5.166 24.761 38.137 1.00 35.01 ? 47 VAL B CG2 1 ATOM 3232 N N . PRO B 1 48 ? 3.564 26.246 34.927 1.00 43.75 ? 48 PRO B N 1 ATOM 3233 C CA . PRO B 1 48 ? 3.061 25.597 33.715 1.00 40.06 ? 48 PRO B CA 1 ATOM 3234 C C . PRO B 1 48 ? 3.532 24.161 33.537 1.00 45.79 ? 48 PRO B C 1 ATOM 3235 O O . PRO B 1 48 ? 4.624 23.811 33.978 1.00 53.45 ? 48 PRO B O 1 ATOM 3236 C CB . PRO B 1 48 ? 3.686 26.404 32.583 1.00 36.36 ? 48 PRO B CB 1 ATOM 3237 C CG . PRO B 1 48 ? 4.837 27.187 33.192 1.00 33.84 ? 48 PRO B CG 1 ATOM 3238 C CD . PRO B 1 48 ? 4.489 27.374 34.649 1.00 26.64 ? 48 PRO B CD 1 ATOM 3239 N N . ASN B 1 49 ? 2.725 23.341 32.865 1.00 46.20 ? 49 ASN B N 1 ATOM 3240 C CA . ASN B 1 49 ? 3.033 21.934 32.622 1.00 46.96 ? 49 ASN B CA 1 ATOM 3241 C C . ASN B 1 49 ? 3.481 21.173 33.852 1.00 51.46 ? 49 ASN B C 1 ATOM 3242 O O . ASN B 1 49 ? 4.441 20.376 33.770 1.00 47.18 ? 49 ASN B O 1 ATOM 3243 C CB . ASN B 1 49 ? 4.131 21.717 31.578 1.00 49.61 ? 49 ASN B CB 1 ATOM 3244 C CG . ASN B 1 49 ? 3.637 21.952 30.182 1.00 76.06 ? 49 ASN B CG 1 ATOM 3245 O OD1 . ASN B 1 49 ? 4.160 22.821 29.467 1.00 48.17 ? 49 ASN B OD1 1 ATOM 3246 N ND2 . ASN B 1 49 ? 2.621 21.174 29.813 1.00 94.19 ? 49 ASN B ND2 1 ATOM 3247 N N . CYS B 1 50 ? 2.802 21.435 34.976 1.00 40.55 ? 50 CYS B N 1 ATOM 3248 C CA . CYS B 1 50 ? 3.122 20.791 36.227 1.00 40.43 ? 50 CYS B CA 1 ATOM 3249 C C . CYS B 1 50 ? 2.437 19.465 36.437 1.00 52.30 ? 50 CYS B C 1 ATOM 3250 O O . CYS B 1 50 ? 1.224 19.358 36.250 1.00 72.03 ? 50 CYS B O 1 ATOM 3251 C CB . CYS B 1 50 ? 2.843 21.690 37.437 1.00 39.13 ? 50 CYS B CB 1 ATOM 3252 S SG . CYS B 1 50 ? 3.640 21.045 38.917 1.00 41.37 ? 50 CYS B SG 1 ATOM 3253 N N . THR B 1 51 ? 3.214 18.470 36.870 1.00 40.56 ? 51 THR B N 1 ATOM 3254 C CA . THR B 1 51 ? 2.641 17.174 37.186 1.00 29.51 ? 51 THR B CA 1 ATOM 3255 C C . THR B 1 51 ? 2.314 17.196 38.645 1.00 30.08 ? 51 THR B C 1 ATOM 3256 O O . THR B 1 51 ? 3.208 17.324 39.474 1.00 52.82 ? 51 THR B O 1 ATOM 3257 C CB . THR B 1 51 ? 3.578 16.021 36.916 1.00 50.72 ? 51 THR B CB 1 ATOM 3258 O OG1 . THR B 1 51 ? 3.567 15.799 35.519 1.00 72.61 ? 51 THR B OG1 1 ATOM 3259 C CG2 . THR B 1 51 ? 3.058 14.804 37.690 1.00 29.59 ? 51 THR B CG2 1 ATOM 3260 N N . VAL B 1 52 ? 1.044 17.139 38.947 1.00 36.09 ? 52 VAL B N 1 ATOM 3261 C CA . VAL B 1 52 ? 0.694 17.200 40.342 1.00 36.13 ? 52 VAL B CA 1 ATOM 3262 C C . VAL B 1 52 ? 0.500 15.833 40.919 1.00 21.72 ? 52 VAL B C 1 ATOM 3263 O O . VAL B 1 52 ? -0.122 15.031 40.263 1.00 32.62 ? 52 VAL B O 1 ATOM 3264 C CB . VAL B 1 52 ? -0.557 18.025 40.552 1.00 35.97 ? 52 VAL B CB 1 ATOM 3265 C CG1 . VAL B 1 52 ? -1.030 17.788 41.991 1.00 41.69 ? 52 VAL B CG1 1 ATOM 3266 C CG2 . VAL B 1 52 ? -0.244 19.500 40.288 1.00 33.92 ? 52 VAL B CG2 1 ATOM 3267 N N . VAL B 1 53 ? 0.995 15.583 42.139 1.00 21.70 ? 53 VAL B N 1 ATOM 3268 C CA . VAL B 1 53 ? 0.859 14.277 42.771 1.00 23.50 ? 53 VAL B CA 1 ATOM 3269 C C . VAL B 1 53 ? 0.235 14.300 44.170 1.00 44.87 ? 53 VAL B C 1 ATOM 3270 O O . VAL B 1 53 ? 0.785 14.836 45.144 1.00 48.75 ? 53 VAL B O 1 ATOM 3271 C CB . VAL B 1 53 ? 2.220 13.596 42.729 1.00 32.60 ? 53 VAL B CB 1 ATOM 3272 C CG1 . VAL B 1 53 ? 2.169 12.181 43.304 1.00 35.72 ? 53 VAL B CG1 1 ATOM 3273 C CG2 . VAL B 1 53 ? 2.634 13.546 41.269 1.00 36.14 ? 53 VAL B CG2 1 ATOM 3274 N N . ASP B 1 54 ? -0.938 13.708 44.287 1.00 43.06 ? 54 ASP B N 1 ATOM 3275 C CA . ASP B 1 54 ? -1.534 13.728 45.591 1.00 40.24 ? 54 ASP B CA 1 ATOM 3276 C C . ASP B 1 54 ? -1.006 12.652 46.463 1.00 27.05 ? 54 ASP B C 1 ATOM 3277 O O . ASP B 1 54 ? -1.293 11.467 46.255 1.00 35.74 ? 54 ASP B O 1 ATOM 3278 C CB . ASP B 1 54 ? -3.046 13.585 45.575 1.00 54.88 ? 54 ASP B CB 1 ATOM 3279 C CG . ASP B 1 54 ? -3.530 13.579 46.995 1.00 57.79 ? 54 ASP B CG 1 ATOM 3280 O OD1 . ASP B 1 54 ? -3.153 14.404 47.819 1.00 76.89 ? 54 ASP B OD1 1 ATOM 3281 O OD2 . ASP B 1 54 ? -4.352 12.598 47.251 1.00 70.10 ? 54 ASP B OD2 1 ATOM 3282 N N . LEU B 1 55 ? -0.274 13.082 47.450 1.00 24.27 ? 55 LEU B N 1 ATOM 3283 C CA . LEU B 1 55 ? 0.317 12.192 48.415 1.00 32.70 ? 55 LEU B CA 1 ATOM 3284 C C . LEU B 1 55 ? -0.382 12.280 49.739 1.00 40.64 ? 55 LEU B C 1 ATOM 3285 O O . LEU B 1 55 ? 0.190 12.027 50.811 1.00 56.10 ? 55 LEU B O 1 ATOM 3286 C CB . LEU B 1 55 ? 1.769 12.619 48.606 1.00 39.43 ? 55 LEU B CB 1 ATOM 3287 C CG . LEU B 1 55 ? 2.422 12.700 47.245 1.00 42.62 ? 55 LEU B CG 1 ATOM 3288 C CD1 . LEU B 1 55 ? 3.871 13.108 47.422 1.00 35.67 ? 55 LEU B CD1 1 ATOM 3289 C CD2 . LEU B 1 55 ? 2.321 11.323 46.604 1.00 49.46 ? 55 LEU B CD2 1 ATOM 3290 N N . SER B 1 56 ? -1.625 12.692 49.652 1.00 24.15 ? 56 SER B N 1 ATOM 3291 C CA . SER B 1 56 ? -2.378 12.843 50.895 1.00 32.91 ? 56 SER B CA 1 ATOM 3292 C C . SER B 1 56 ? -2.493 11.509 51.588 1.00 22.90 ? 56 SER B C 1 ATOM 3293 O O . SER B 1 56 ? -2.710 10.469 50.961 1.00 31.64 ? 56 SER B O 1 ATOM 3294 C CB . SER B 1 56 ? -3.766 13.409 50.635 1.00 36.96 ? 56 SER B CB 1 ATOM 3295 O OG . SER B 1 56 ? -4.465 12.401 49.926 1.00 47.14 ? 56 SER B OG 1 ATOM 3296 N N . GLY B 1 57 ? -2.330 11.540 52.885 1.00 39.61 ? 57 GLY B N 1 ATOM 3297 C CA . GLY B 1 57 ? -2.410 10.293 53.609 1.00 32.15 ? 57 GLY B CA 1 ATOM 3298 C C . GLY B 1 57 ? -1.100 9.535 53.571 1.00 43.20 ? 57 GLY B C 1 ATOM 3299 O O . GLY B 1 57 ? -1.045 8.429 54.088 1.00 40.58 ? 57 GLY B O 1 ATOM 3300 N N . GLN B 1 58 ? -0.068 10.151 52.971 1.00 41.42 ? 58 GLN B N 1 ATOM 3301 C CA . GLN B 1 58 ? 1.233 9.538 52.868 1.00 40.14 ? 58 GLN B CA 1 ATOM 3302 C C . GLN B 1 58 ? 2.372 10.292 53.480 1.00 25.49 ? 58 GLN B C 1 ATOM 3303 O O . GLN B 1 58 ? 2.264 11.446 53.796 1.00 34.72 ? 58 GLN B O 1 ATOM 3304 C CB . GLN B 1 58 ? 1.539 9.117 51.443 1.00 37.16 ? 58 GLN B CB 1 ATOM 3305 C CG . GLN B 1 58 ? 1.131 7.658 51.286 1.00 70.97 ? 58 GLN B CG 1 ATOM 3306 C CD . GLN B 1 58 ? -0.064 7.703 50.423 1.00 47.45 ? 58 GLN B CD 1 ATOM 3307 O OE1 . GLN B 1 58 ? -0.441 8.819 50.028 1.00 69.79 ? 58 GLN B OE1 1 ATOM 3308 N NE2 . GLN B 1 58 ? -0.649 6.550 50.135 1.00 100.00 ? 58 GLN B NE2 1 ATOM 3309 N N . ILE B 1 59 ? 3.462 9.581 53.666 1.00 30.86 ? 59 ILE B N 1 ATOM 3310 C CA . ILE B 1 59 ? 4.651 10.136 54.275 1.00 26.88 ? 59 ILE B CA 1 ATOM 3311 C C . ILE B 1 59 ? 5.638 10.502 53.171 1.00 27.90 ? 59 ILE B C 1 ATOM 3312 O O . ILE B 1 59 ? 5.757 9.822 52.157 1.00 26.52 ? 59 ILE B O 1 ATOM 3313 C CB . ILE B 1 59 ? 5.267 9.086 55.192 1.00 33.00 ? 59 ILE B CB 1 ATOM 3314 C CG1 . ILE B 1 59 ? 4.661 9.073 56.573 1.00 30.02 ? 59 ILE B CG1 1 ATOM 3315 C CG2 . ILE B 1 59 ? 6.772 9.227 55.293 1.00 34.98 ? 59 ILE B CG2 1 ATOM 3316 C CD1 . ILE B 1 59 ? 5.075 7.821 57.327 1.00 70.80 ? 59 ILE B CD1 1 ATOM 3317 N N . LEU B 1 60 ? 6.351 11.595 53.334 1.00 29.16 ? 60 LEU B N 1 ATOM 3318 C CA . LEU B 1 60 ? 7.318 11.941 52.353 1.00 17.46 ? 60 LEU B CA 1 ATOM 3319 C C . LEU B 1 60 ? 8.613 12.127 53.094 1.00 32.42 ? 60 LEU B C 1 ATOM 3320 O O . LEU B 1 60 ? 8.598 12.740 54.145 1.00 24.45 ? 60 LEU B O 1 ATOM 3321 C CB . LEU B 1 60 ? 6.937 13.177 51.561 1.00 22.52 ? 60 LEU B CB 1 ATOM 3322 C CG . LEU B 1 60 ? 7.897 13.504 50.413 1.00 40.54 ? 60 LEU B CG 1 ATOM 3323 C CD1 . LEU B 1 60 ? 7.879 12.399 49.360 1.00 45.00 ? 60 LEU B CD1 1 ATOM 3324 C CD2 . LEU B 1 60 ? 7.510 14.833 49.759 1.00 14.43 ? 60 LEU B CD2 1 ATOM 3325 N N . CYS B 1 61 ? 9.689 11.565 52.573 1.00 34.75 ? 61 CYS B N 1 ATOM 3326 C CA . CYS B 1 61 ? 10.966 11.670 53.252 1.00 33.97 ? 61 CYS B CA 1 ATOM 3327 C C . CYS B 1 61 ? 12.145 11.520 52.291 1.00 25.56 ? 61 CYS B C 1 ATOM 3328 O O . CYS B 1 61 ? 11.968 11.065 51.175 1.00 31.48 ? 61 CYS B O 1 ATOM 3329 C CB . CYS B 1 61 ? 11.042 10.703 54.439 1.00 30.89 ? 61 CYS B CB 1 ATOM 3330 S SG . CYS B 1 61 ? 11.484 9.039 53.919 1.00 37.76 ? 61 CYS B SG 1 ATOM 3331 N N . PRO B 1 62 ? 13.345 11.908 52.724 1.00 29.54 ? 62 PRO B N 1 ATOM 3332 C CA . PRO B 1 62 ? 14.535 11.817 51.878 1.00 19.79 ? 62 PRO B CA 1 ATOM 3333 C C . PRO B 1 62 ? 14.946 10.394 51.517 1.00 20.82 ? 62 PRO B C 1 ATOM 3334 O O . PRO B 1 62 ? 14.736 9.439 52.257 1.00 26.17 ? 62 PRO B O 1 ATOM 3335 C CB . PRO B 1 62 ? 15.674 12.434 52.709 1.00 13.50 ? 62 PRO B CB 1 ATOM 3336 C CG . PRO B 1 62 ? 15.065 12.977 53.981 1.00 23.92 ? 62 PRO B CG 1 ATOM 3337 C CD . PRO B 1 62 ? 13.729 12.258 54.130 1.00 25.38 ? 62 PRO B CD 1 ATOM 3338 N N . GLY B 1 63 ? 15.575 10.244 50.366 1.00 19.55 ? 63 GLY B N 1 ATOM 3339 C CA . GLY B 1 63 ? 16.077 8.932 49.964 1.00 15.30 ? 63 GLY B CA 1 ATOM 3340 C C . GLY B 1 63 ? 17.226 8.413 50.844 1.00 17.37 ? 63 GLY B C 1 ATOM 3341 O O . GLY B 1 63 ? 17.991 9.147 51.462 1.00 20.00 ? 63 GLY B O 1 ATOM 3342 N N . PHE B 1 64 ? 17.396 7.106 50.954 1.00 28.83 ? 64 PHE B N 1 ATOM 3343 C CA . PHE B 1 64 ? 18.488 6.668 51.756 1.00 21.54 ? 64 PHE B CA 1 ATOM 3344 C C . PHE B 1 64 ? 19.776 6.768 51.000 1.00 21.71 ? 64 PHE B C 1 ATOM 3345 O O . PHE B 1 64 ? 19.827 6.642 49.793 1.00 20.52 ? 64 PHE B O 1 ATOM 3346 C CB . PHE B 1 64 ? 18.342 5.202 52.148 1.00 27.32 ? 64 PHE B CB 1 ATOM 3347 C CG . PHE B 1 64 ? 17.051 4.917 52.881 1.00 31.51 ? 64 PHE B CG 1 ATOM 3348 C CD1 . PHE B 1 64 ? 16.406 5.904 53.624 1.00 39.39 ? 64 PHE B CD1 1 ATOM 3349 C CD2 . PHE B 1 64 ? 16.460 3.656 52.825 1.00 28.60 ? 64 PHE B CD2 1 ATOM 3350 C CE1 . PHE B 1 64 ? 15.207 5.623 54.280 1.00 34.48 ? 64 PHE B CE1 1 ATOM 3351 C CE2 . PHE B 1 64 ? 15.257 3.358 53.464 1.00 24.95 ? 64 PHE B CE2 1 ATOM 3352 C CZ . PHE B 1 64 ? 14.626 4.355 54.201 1.00 29.84 ? 64 PHE B CZ 1 ATOM 3353 N N . ILE B 1 65 ? 20.819 6.977 51.767 1.00 20.52 ? 65 ILE B N 1 ATOM 3354 C CA . ILE B 1 65 ? 22.182 7.002 51.296 1.00 21.13 ? 65 ILE B CA 1 ATOM 3355 C C . ILE B 1 65 ? 22.865 5.756 51.931 1.00 24.53 ? 65 ILE B C 1 ATOM 3356 O O . ILE B 1 65 ? 22.986 5.676 53.163 1.00 16.63 ? 65 ILE B O 1 ATOM 3357 C CB . ILE B 1 65 ? 22.859 8.289 51.756 1.00 24.29 ? 65 ILE B CB 1 ATOM 3358 C CG1 . ILE B 1 65 ? 21.972 9.462 51.358 1.00 29.25 ? 65 ILE B CG1 1 ATOM 3359 C CG2 . ILE B 1 65 ? 24.318 8.419 51.222 1.00 20.58 ? 65 ILE B CG2 1 ATOM 3360 C CD1 . ILE B 1 65 ? 22.229 10.717 52.187 1.00 21.47 ? 65 ILE B CD1 1 ATOM 3361 N N . ASP B 1 66 ? 23.253 4.737 51.129 1.00 22.59 ? 66 ASP B N 1 ATOM 3362 C CA . ASP B 1 66 ? 23.914 3.521 51.647 1.00 12.43 ? 66 ASP B CA 1 ATOM 3363 C C . ASP B 1 66 ? 25.382 3.639 51.311 1.00 14.86 ? 66 ASP B C 1 ATOM 3364 O O . ASP B 1 66 ? 25.787 3.594 50.138 1.00 21.25 ? 66 ASP B O 1 ATOM 3365 C CB . ASP B 1 66 ? 23.374 2.286 50.926 1.00 19.10 ? 66 ASP B CB 1 ATOM 3366 C CG . ASP B 1 66 ? 23.775 1.063 51.651 1.00 22.71 ? 66 ASP B CG 1 ATOM 3367 O OD1 . ASP B 1 66 ? 24.612 1.028 52.536 1.00 33.62 ? 66 ASP B OD1 1 ATOM 3368 O OD2 . ASP B 1 66 ? 23.091 0.052 51.226 1.00 25.29 ? 66 ASP B OD2 1 ATOM 3369 N N . GLN B 1 67 ? 26.168 3.835 52.329 1.00 13.55 ? 67 GLN B N 1 ATOM 3370 C CA . GLN B 1 67 ? 27.581 4.066 52.139 1.00 10.22 ? 67 GLN B CA 1 ATOM 3371 C C . GLN B 1 67 ? 28.440 2.841 52.174 1.00 26.56 ? 67 GLN B C 1 ATOM 3372 O O . GLN B 1 67 ? 29.671 2.969 52.134 1.00 25.63 ? 67 GLN B O 1 ATOM 3373 C CB . GLN B 1 67 ? 28.058 5.156 53.179 1.00 9.48 ? 67 GLN B CB 1 ATOM 3374 C CG . GLN B 1 67 ? 28.137 4.647 54.616 1.00 26.21 ? 67 GLN B CG 1 ATOM 3375 C CD . GLN B 1 67 ? 28.944 5.553 55.518 1.00 29.37 ? 67 GLN B CD 1 ATOM 3376 O OE1 . GLN B 1 67 ? 29.913 6.221 55.100 1.00 16.58 ? 67 GLN B OE1 1 ATOM 3377 N NE2 . GLN B 1 67 ? 28.547 5.553 56.772 1.00 24.83 ? 67 GLN B NE2 1 ATOM 3378 N N . HIS B 1 68 ? 27.801 1.666 52.226 1.00 16.99 ? 68 HIS B N 1 ATOM 3379 C CA . HIS B 1 68 ? 28.594 0.444 52.235 1.00 23.34 ? 68 HIS B CA 1 ATOM 3380 C C . HIS B 1 68 ? 28.022 -0.581 51.281 1.00 31.25 ? 68 HIS B C 1 ATOM 3381 O O . HIS B 1 68 ? 27.311 -1.471 51.687 1.00 29.20 ? 68 HIS B O 1 ATOM 3382 C CB . HIS B 1 68 ? 28.658 -0.170 53.637 1.00 22.21 ? 68 HIS B CB 1 ATOM 3383 C CG . HIS B 1 68 ? 29.843 -1.058 53.844 1.00 22.86 ? 68 HIS B CG 1 ATOM 3384 N ND1 . HIS B 1 68 ? 30.878 -0.686 54.666 1.00 26.59 ? 68 HIS B ND1 1 ATOM 3385 C CD2 . HIS B 1 68 ? 30.125 -2.288 53.356 1.00 19.57 ? 68 HIS B CD2 1 ATOM 3386 C CE1 . HIS B 1 68 ? 31.776 -1.659 54.655 1.00 25.66 ? 68 HIS B CE1 1 ATOM 3387 N NE2 . HIS B 1 68 ? 31.359 -2.623 53.855 1.00 21.37 ? 68 HIS B NE2 1 ATOM 3388 N N . VAL B 1 69 ? 28.331 -0.485 50.011 1.00 27.24 ? 69 VAL B N 1 ATOM 3389 C CA . VAL B 1 69 ? 27.797 -1.448 49.073 1.00 24.35 ? 69 VAL B CA 1 ATOM 3390 C C . VAL B 1 69 ? 28.804 -2.042 48.097 1.00 25.11 ? 69 VAL B C 1 ATOM 3391 O O . VAL B 1 69 ? 29.550 -1.320 47.429 1.00 9.42 ? 69 VAL B O 1 ATOM 3392 C CB . VAL B 1 69 ? 26.704 -0.786 48.248 1.00 27.31 ? 69 VAL B CB 1 ATOM 3393 C CG1 . VAL B 1 69 ? 26.062 -1.846 47.349 1.00 20.34 ? 69 VAL B CG1 1 ATOM 3394 C CG2 . VAL B 1 69 ? 25.662 -0.166 49.195 1.00 21.82 ? 69 VAL B CG2 1 ATOM 3395 N N . HIS B 1 70 ? 28.788 -3.369 47.992 1.00 24.59 ? 70 HIS B N 1 ATOM 3396 C CA . HIS B 1 70 ? 29.670 -4.017 47.057 1.00 19.81 ? 70 HIS B CA 1 ATOM 3397 C C . HIS B 1 70 ? 29.070 -3.960 45.668 1.00 13.42 ? 70 HIS B C 1 ATOM 3398 O O . HIS B 1 70 ? 28.522 -4.927 45.122 1.00 19.43 ? 70 HIS B O 1 ATOM 3399 C CB . HIS B 1 70 ? 29.940 -5.456 47.516 1.00 18.70 ? 70 HIS B CB 1 ATOM 3400 C CG . HIS B 1 70 ? 30.656 -5.361 48.815 1.00 22.31 ? 70 HIS B CG 1 ATOM 3401 N ND1 . HIS B 1 70 ? 32.036 -5.492 48.893 1.00 19.16 ? 70 HIS B ND1 1 ATOM 3402 C CD2 . HIS B 1 70 ? 30.175 -5.136 50.034 1.00 30.46 ? 70 HIS B CD2 1 ATOM 3403 C CE1 . HIS B 1 70 ? 32.367 -5.391 50.155 1.00 21.07 ? 70 HIS B CE1 1 ATOM 3404 N NE2 . HIS B 1 70 ? 31.267 -5.202 50.854 1.00 27.77 ? 70 HIS B NE2 1 ATOM 3405 N N . LEU B 1 71 ? 29.160 -2.787 45.091 1.00 17.16 ? 71 LEU B N 1 ATOM 3406 C CA . LEU B 1 71 ? 28.591 -2.569 43.755 1.00 23.23 ? 71 LEU B CA 1 ATOM 3407 C C . LEU B 1 71 ? 28.887 -3.618 42.682 1.00 24.19 ? 71 LEU B C 1 ATOM 3408 O O . LEU B 1 71 ? 27.991 -4.118 42.043 1.00 20.50 ? 71 LEU B O 1 ATOM 3409 C CB . LEU B 1 71 ? 28.854 -1.144 43.223 1.00 19.73 ? 71 LEU B CB 1 ATOM 3410 C CG . LEU B 1 71 ? 28.241 -0.061 44.119 1.00 26.95 ? 71 LEU B CG 1 ATOM 3411 C CD1 . LEU B 1 71 ? 28.727 1.280 43.643 1.00 26.16 ? 71 LEU B CD1 1 ATOM 3412 C CD2 . LEU B 1 71 ? 26.718 -0.058 44.027 1.00 23.69 ? 71 LEU B CD2 1 ATOM 3413 N N . ILE B 1 72 ? 30.166 -3.936 42.480 1.00 26.46 ? 72 ILE B N 1 ATOM 3414 C CA . ILE B 1 72 ? 30.577 -4.876 41.474 1.00 13.32 ? 72 ILE B CA 1 ATOM 3415 C C . ILE B 1 72 ? 30.502 -6.332 41.890 1.00 24.50 ? 72 ILE B C 1 ATOM 3416 O O . ILE B 1 72 ? 30.826 -7.205 41.094 1.00 22.31 ? 72 ILE B O 1 ATOM 3417 C CB . ILE B 1 72 ? 31.884 -4.508 40.766 1.00 17.48 ? 72 ILE B CB 1 ATOM 3418 C CG1 . ILE B 1 72 ? 33.075 -4.409 41.727 1.00 18.03 ? 72 ILE B CG1 1 ATOM 3419 C CG2 . ILE B 1 72 ? 31.689 -3.167 40.069 1.00 1.00 ? 72 ILE B CG2 1 ATOM 3420 C CD1 . ILE B 1 72 ? 34.404 -4.875 41.119 1.00 14.50 ? 72 ILE B CD1 1 ATOM 3421 N N . GLY B 1 73 ? 30.007 -6.592 43.099 1.00 23.58 ? 73 GLY B N 1 ATOM 3422 C CA . GLY B 1 73 ? 29.968 -7.933 43.642 1.00 24.66 ? 73 GLY B CA 1 ATOM 3423 C C . GLY B 1 73 ? 31.145 -8.077 44.625 1.00 29.54 ? 73 GLY B C 1 ATOM 3424 O O . GLY B 1 73 ? 32.012 -7.196 44.724 1.00 15.19 ? 73 GLY B O 1 ATOM 3425 N N . GLY B 1 74 ? 31.182 -9.145 45.399 1.00 24.19 ? 74 GLY B N 1 ATOM 3426 C CA . GLY B 1 74 ? 32.256 -9.314 46.349 1.00 22.88 ? 74 GLY B CA 1 ATOM 3427 C C . GLY B 1 74 ? 32.474 -10.783 46.596 1.00 31.55 ? 74 GLY B C 1 ATOM 3428 O O . GLY B 1 74 ? 32.469 -11.541 45.638 1.00 23.71 ? 74 GLY B O 1 ATOM 3429 N N . GLY B 1 75 ? 32.661 -11.125 47.879 1.00 13.11 ? 75 GLY B N 1 ATOM 3430 C CA . GLY B 1 75 ? 32.855 -12.496 48.299 1.00 21.66 ? 75 GLY B CA 1 ATOM 3431 C C . GLY B 1 75 ? 34.162 -13.082 47.775 1.00 30.60 ? 75 GLY B C 1 ATOM 3432 O O . GLY B 1 75 ? 35.140 -12.345 47.543 1.00 29.03 ? 75 GLY B O 1 ATOM 3433 N N . GLY B 1 76 ? 34.148 -14.402 47.610 1.00 27.94 ? 76 GLY B N 1 ATOM 3434 C CA . GLY B 1 76 ? 35.292 -15.158 47.133 1.00 25.55 ? 76 GLY B CA 1 ATOM 3435 C C . GLY B 1 76 ? 36.043 -15.818 48.272 1.00 26.87 ? 76 GLY B C 1 ATOM 3436 O O . GLY B 1 76 ? 36.987 -16.563 47.995 1.00 30.62 ? 76 GLY B O 1 ATOM 3437 N N . GLU B 1 77 ? 35.611 -15.585 49.541 1.00 21.27 ? 77 GLU B N 1 ATOM 3438 C CA . GLU B 1 77 ? 36.311 -16.190 50.702 1.00 21.89 ? 77 GLU B CA 1 ATOM 3439 C C . GLU B 1 77 ? 36.434 -17.714 50.698 1.00 22.95 ? 77 GLU B C 1 ATOM 3440 O O . GLU B 1 77 ? 37.336 -18.308 51.278 1.00 23.97 ? 77 GLU B O 1 ATOM 3441 C CB . GLU B 1 77 ? 35.772 -15.708 52.050 1.00 22.45 ? 77 GLU B CB 1 ATOM 3442 C CG . GLU B 1 77 ? 36.066 -14.223 52.305 1.00 29.26 ? 77 GLU B CG 1 ATOM 3443 C CD . GLU B 1 77 ? 34.940 -13.309 51.961 1.00 84.31 ? 77 GLU B CD 1 ATOM 3444 O OE1 . GLU B 1 77 ? 34.021 -13.613 51.233 1.00 23.72 ? 77 GLU B OE1 1 ATOM 3445 O OE2 . GLU B 1 77 ? 35.105 -12.162 52.533 1.00 25.92 ? 77 GLU B OE2 1 ATOM 3446 N N . ALA B 1 78 ? 35.503 -18.357 50.045 1.00 23.60 ? 78 ALA B N 1 ATOM 3447 C CA . ALA B 1 78 ? 35.508 -19.790 49.932 1.00 21.69 ? 78 ALA B CA 1 ATOM 3448 C C . ALA B 1 78 ? 35.750 -20.167 48.472 1.00 33.07 ? 78 ALA B C 1 ATOM 3449 O O . ALA B 1 78 ? 35.105 -21.034 47.873 1.00 26.30 ? 78 ALA B O 1 ATOM 3450 C CB . ALA B 1 78 ? 34.125 -20.258 50.297 1.00 27.23 ? 78 ALA B CB 1 ATOM 3451 N N . GLY B 1 79 ? 36.668 -19.441 47.865 1.00 23.93 ? 79 GLY B N 1 ATOM 3452 C CA . GLY B 1 79 ? 36.950 -19.718 46.481 1.00 12.74 ? 79 GLY B CA 1 ATOM 3453 C C . GLY B 1 79 ? 36.007 -19.017 45.518 1.00 19.78 ? 79 GLY B C 1 ATOM 3454 O O . GLY B 1 79 ? 35.009 -18.406 45.871 1.00 23.60 ? 79 GLY B O 1 ATOM 3455 N N . PRO B 1 80 ? 36.363 -19.150 44.263 1.00 20.77 ? 80 PRO B N 1 ATOM 3456 C CA . PRO B 1 80 ? 35.750 -18.526 43.122 1.00 19.43 ? 80 PRO B CA 1 ATOM 3457 C C . PRO B 1 80 ? 34.268 -18.642 42.926 1.00 25.93 ? 80 PRO B C 1 ATOM 3458 O O . PRO B 1 80 ? 33.656 -17.738 42.332 1.00 18.86 ? 80 PRO B O 1 ATOM 3459 C CB . PRO B 1 80 ? 36.513 -19.005 41.893 1.00 31.69 ? 80 PRO B CB 1 ATOM 3460 C CG . PRO B 1 80 ? 37.662 -19.865 42.410 1.00 32.72 ? 80 PRO B CG 1 ATOM 3461 C CD . PRO B 1 80 ? 37.441 -20.100 43.889 1.00 21.18 ? 80 PRO B CD 1 ATOM 3462 N N . THR B 1 81 ? 33.701 -19.746 43.389 1.00 22.46 ? 81 THR B N 1 ATOM 3463 C CA . THR B 1 81 ? 32.272 -19.871 43.244 1.00 25.72 ? 81 THR B CA 1 ATOM 3464 C C . THR B 1 81 ? 31.589 -18.859 44.186 1.00 23.28 ? 81 THR B C 1 ATOM 3465 O O . THR B 1 81 ? 30.499 -18.347 43.979 1.00 32.89 ? 81 THR B O 1 ATOM 3466 C CB . THR B 1 81 ? 31.834 -21.336 43.470 1.00 27.33 ? 81 THR B CB 1 ATOM 3467 O OG1 . THR B 1 81 ? 32.109 -21.624 44.813 1.00 24.47 ? 81 THR B OG1 1 ATOM 3468 C CG2 . THR B 1 81 ? 32.624 -22.292 42.569 1.00 13.77 ? 81 THR B CG2 1 ATOM 3469 N N . THR B 1 82 ? 32.268 -18.498 45.240 1.00 29.85 ? 82 THR B N 1 ATOM 3470 C CA . THR B 1 82 ? 31.641 -17.563 46.148 1.00 17.17 ? 82 THR B CA 1 ATOM 3471 C C . THR B 1 82 ? 31.746 -16.114 45.795 1.00 25.45 ? 82 THR B C 1 ATOM 3472 O O . THR B 1 82 ? 31.502 -15.302 46.667 1.00 18.84 ? 82 THR B O 1 ATOM 3473 C CB . THR B 1 82 ? 32.096 -17.813 47.558 1.00 13.39 ? 82 THR B CB 1 ATOM 3474 O OG1 . THR B 1 82 ? 33.410 -17.339 47.742 1.00 19.57 ? 82 THR B OG1 1 ATOM 3475 C CG2 . THR B 1 82 ? 31.995 -19.293 47.827 1.00 16.45 ? 82 THR B CG2 1 ATOM 3476 N N . ARG B 1 83 ? 32.078 -15.799 44.537 1.00 10.66 ? 83 ARG B N 1 ATOM 3477 C CA . ARG B 1 83 ? 32.137 -14.406 44.110 1.00 12.00 ? 83 ARG B CA 1 ATOM 3478 C C . ARG B 1 83 ? 30.724 -13.922 43.891 1.00 36.91 ? 83 ARG B C 1 ATOM 3479 O O . ARG B 1 83 ? 29.998 -14.522 43.100 1.00 33.10 ? 83 ARG B O 1 ATOM 3480 C CB . ARG B 1 83 ? 32.991 -14.176 42.857 1.00 10.86 ? 83 ARG B CB 1 ATOM 3481 C CG . ARG B 1 83 ? 34.445 -14.478 43.178 1.00 24.13 ? 83 ARG B CG 1 ATOM 3482 C CD . ARG B 1 83 ? 35.288 -14.649 41.939 1.00 22.22 ? 83 ARG B CD 1 ATOM 3483 N NE . ARG B 1 83 ? 35.621 -13.366 41.359 1.00 18.01 ? 83 ARG B NE 1 ATOM 3484 C CZ . ARG B 1 83 ? 35.085 -12.819 40.261 1.00 21.01 ? 83 ARG B CZ 1 ATOM 3485 N NH1 . ARG B 1 83 ? 34.111 -13.406 39.576 1.00 16.14 ? 83 ARG B NH1 1 ATOM 3486 N NH2 . ARG B 1 83 ? 35.539 -11.632 39.869 1.00 14.49 ? 83 ARG B NH2 1 ATOM 3487 N N . THR B 1 84 ? 30.314 -12.863 44.589 1.00 24.52 ? 84 THR B N 1 ATOM 3488 C CA . THR B 1 84 ? 28.931 -12.392 44.428 1.00 10.42 ? 84 THR B CA 1 ATOM 3489 C C . THR B 1 84 ? 28.757 -11.537 43.169 1.00 27.48 ? 84 THR B C 1 ATOM 3490 O O . THR B 1 84 ? 29.677 -10.900 42.666 1.00 27.20 ? 84 THR B O 1 ATOM 3491 C CB . THR B 1 84 ? 28.420 -11.695 45.697 1.00 13.62 ? 84 THR B CB 1 ATOM 3492 O OG1 . THR B 1 84 ? 29.272 -10.610 45.977 1.00 28.47 ? 84 THR B OG1 1 ATOM 3493 C CG2 . THR B 1 84 ? 28.566 -12.609 46.943 1.00 19.53 ? 84 THR B CG2 1 ATOM 3494 N N . PRO B 1 85 ? 27.548 -11.539 42.644 1.00 25.62 ? 85 PRO B N 1 ATOM 3495 C CA . PRO B 1 85 ? 27.218 -10.778 41.459 1.00 17.64 ? 85 PRO B CA 1 ATOM 3496 C C . PRO B 1 85 ? 27.111 -9.273 41.735 1.00 29.65 ? 85 PRO B C 1 ATOM 3497 O O . PRO B 1 85 ? 27.042 -8.779 42.870 1.00 24.48 ? 85 PRO B O 1 ATOM 3498 C CB . PRO B 1 85 ? 25.868 -11.303 40.983 1.00 18.46 ? 85 PRO B CB 1 ATOM 3499 C CG . PRO B 1 85 ? 25.279 -12.084 42.162 1.00 31.76 ? 85 PRO B CG 1 ATOM 3500 C CD . PRO B 1 85 ? 26.339 -12.179 43.239 1.00 24.62 ? 85 PRO B CD 1 ATOM 3501 N N . GLU B 1 86 ? 27.125 -8.546 40.639 1.00 25.83 ? 86 GLU B N 1 ATOM 3502 C CA . GLU B 1 86 ? 27.058 -7.110 40.711 1.00 19.51 ? 86 GLU B CA 1 ATOM 3503 C C . GLU B 1 86 ? 25.681 -6.663 41.168 1.00 33.66 ? 86 GLU B C 1 ATOM 3504 O O . GLU B 1 86 ? 24.706 -7.400 41.079 1.00 19.35 ? 86 GLU B O 1 ATOM 3505 C CB . GLU B 1 86 ? 27.425 -6.488 39.378 1.00 18.26 ? 86 GLU B CB 1 ATOM 3506 C CG . GLU B 1 86 ? 26.401 -6.578 38.261 1.00 22.32 ? 86 GLU B CG 1 ATOM 3507 C CD . GLU B 1 86 ? 26.864 -5.815 37.037 1.00 35.31 ? 86 GLU B CD 1 ATOM 3508 O OE1 . GLU B 1 86 ? 27.084 -4.646 37.087 1.00 40.78 ? 86 GLU B OE1 1 ATOM 3509 O OE2 . GLU B 1 86 ? 27.006 -6.515 35.927 1.00 48.45 ? 86 GLU B OE2 1 ATOM 3510 N N . VAL B 1 87 ? 25.603 -5.436 41.649 1.00 31.25 ? 87 VAL B N 1 ATOM 3511 C CA . VAL B 1 87 ? 24.323 -4.932 42.134 1.00 22.05 ? 87 VAL B CA 1 ATOM 3512 C C . VAL B 1 87 ? 23.465 -4.410 40.985 1.00 26.65 ? 87 VAL B C 1 ATOM 3513 O O . VAL B 1 87 ? 23.945 -3.753 40.064 1.00 19.61 ? 87 VAL B O 1 ATOM 3514 C CB . VAL B 1 87 ? 24.553 -3.843 43.227 1.00 22.58 ? 87 VAL B CB 1 ATOM 3515 C CG1 . VAL B 1 87 ? 23.257 -3.295 43.792 1.00 26.46 ? 87 VAL B CG1 1 ATOM 3516 C CG2 . VAL B 1 87 ? 25.380 -4.406 44.373 1.00 28.47 ? 87 VAL B CG2 1 ATOM 3517 N N . ALA B 1 88 ? 22.174 -4.702 41.024 1.00 31.81 ? 88 ALA B N 1 ATOM 3518 C CA . ALA B 1 88 ? 21.249 -4.206 40.013 1.00 18.63 ? 88 ALA B CA 1 ATOM 3519 C C . ALA B 1 88 ? 20.558 -2.941 40.526 1.00 18.79 ? 88 ALA B C 1 ATOM 3520 O O . ALA B 1 88 ? 20.104 -2.868 41.651 1.00 21.23 ? 88 ALA B O 1 ATOM 3521 C CB . ALA B 1 88 ? 20.132 -5.205 39.770 1.00 21.00 ? 88 ALA B CB 1 ATOM 3522 N N . LEU B 1 89 ? 20.421 -1.960 39.649 1.00 18.72 ? 89 LEU B N 1 ATOM 3523 C CA . LEU B 1 89 ? 19.765 -0.735 40.009 1.00 21.29 ? 89 LEU B CA 1 ATOM 3524 C C . LEU B 1 89 ? 18.453 -0.932 40.772 1.00 27.40 ? 89 LEU B C 1 ATOM 3525 O O . LEU B 1 89 ? 18.212 -0.386 41.852 1.00 29.71 ? 89 LEU B O 1 ATOM 3526 C CB . LEU B 1 89 ? 19.520 0.109 38.743 1.00 19.04 ? 89 LEU B CB 1 ATOM 3527 C CG . LEU B 1 89 ? 18.629 1.329 38.944 1.00 22.34 ? 89 LEU B CG 1 ATOM 3528 C CD1 . LEU B 1 89 ? 19.470 2.486 39.445 1.00 22.53 ? 89 LEU B CD1 1 ATOM 3529 C CD2 . LEU B 1 89 ? 18.106 1.763 37.597 1.00 34.81 ? 89 LEU B CD2 1 ATOM 3530 N N . SER B 1 90 ? 17.568 -1.714 40.186 1.00 21.65 ? 90 SER B N 1 ATOM 3531 C CA . SER B 1 90 ? 16.283 -1.919 40.806 1.00 24.57 ? 90 SER B CA 1 ATOM 3532 C C . SER B 1 90 ? 16.353 -2.422 42.257 1.00 27.87 ? 90 SER B C 1 ATOM 3533 O O . SER B 1 90 ? 15.504 -2.132 43.099 1.00 27.19 ? 90 SER B O 1 ATOM 3534 C CB . SER B 1 90 ? 15.375 -2.730 39.885 1.00 30.61 ? 90 SER B CB 1 ATOM 3535 O OG . SER B 1 90 ? 15.733 -4.102 39.965 1.00 28.22 ? 90 SER B OG 1 ATOM 3536 N N . ARG B 1 91 ? 17.374 -3.186 42.589 1.00 20.85 ? 91 ARG B N 1 ATOM 3537 C CA . ARG B 1 91 ? 17.427 -3.671 43.956 1.00 19.63 ? 91 ARG B CA 1 ATOM 3538 C C . ARG B 1 91 ? 17.674 -2.566 44.971 1.00 26.53 ? 91 ARG B C 1 ATOM 3539 O O . ARG B 1 91 ? 17.343 -2.653 46.150 1.00 22.24 ? 91 ARG B O 1 ATOM 3540 C CB . ARG B 1 91 ? 18.508 -4.722 44.068 1.00 41.44 ? 91 ARG B CB 1 ATOM 3541 C CG . ARG B 1 91 ? 18.085 -6.002 43.383 1.00 75.44 ? 91 ARG B CG 1 ATOM 3542 C CD . ARG B 1 91 ? 18.041 -7.159 44.392 1.00 100.00 ? 91 ARG B CD 1 ATOM 3543 N NE . ARG B 1 91 ? 18.018 -8.502 43.772 1.00 100.00 ? 91 ARG B NE 1 ATOM 3544 C CZ . ARG B 1 91 ? 18.982 -9.445 43.949 1.00 100.00 ? 91 ARG B CZ 1 ATOM 3545 N NH1 . ARG B 1 91 ? 20.078 -9.195 44.732 1.00 100.00 ? 91 ARG B NH1 1 ATOM 3546 N NH2 . ARG B 1 91 ? 18.814 -10.652 43.293 1.00 100.00 ? 91 ARG B NH2 1 ATOM 3547 N N . LEU B 1 92 ? 18.280 -1.489 44.486 1.00 32.00 ? 92 LEU B N 1 ATOM 3548 C CA . LEU B 1 92 ? 18.575 -0.366 45.349 1.00 34.12 ? 92 LEU B CA 1 ATOM 3549 C C . LEU B 1 92 ? 17.371 0.544 45.456 1.00 25.26 ? 92 LEU B C 1 ATOM 3550 O O . LEU B 1 92 ? 16.906 0.899 46.518 1.00 22.11 ? 92 LEU B O 1 ATOM 3551 C CB . LEU B 1 92 ? 19.784 0.455 44.810 1.00 31.74 ? 92 LEU B CB 1 ATOM 3552 C CG . LEU B 1 92 ? 21.136 -0.284 44.848 1.00 34.73 ? 92 LEU B CG 1 ATOM 3553 C CD1 . LEU B 1 92 ? 22.153 0.334 43.864 1.00 15.71 ? 92 LEU B CD1 1 ATOM 3554 C CD2 . LEU B 1 92 ? 21.709 -0.310 46.273 1.00 16.71 ? 92 LEU B CD2 1 ATOM 3555 N N . THR B 1 93 ? 16.864 0.933 44.315 1.00 17.67 ? 93 THR B N 1 ATOM 3556 C CA . THR B 1 93 ? 15.766 1.830 44.403 1.00 21.73 ? 93 THR B CA 1 ATOM 3557 C C . THR B 1 93 ? 14.618 1.274 45.166 1.00 28.22 ? 93 THR B C 1 ATOM 3558 O O . THR B 1 93 ? 13.989 1.928 45.970 1.00 28.44 ? 93 THR B O 1 ATOM 3559 C CB . THR B 1 93 ? 15.350 2.273 43.016 1.00 25.61 ? 93 THR B CB 1 ATOM 3560 O OG1 . THR B 1 93 ? 15.156 1.130 42.239 1.00 22.70 ? 93 THR B OG1 1 ATOM 3561 C CG2 . THR B 1 93 ? 16.500 3.127 42.497 1.00 8.15 ? 93 THR B CG2 1 ATOM 3562 N N . GLU B 1 94 ? 14.335 0.037 44.880 1.00 23.89 ? 94 GLU B N 1 ATOM 3563 C CA . GLU B 1 94 ? 13.237 -0.560 45.548 1.00 17.52 ? 94 GLU B CA 1 ATOM 3564 C C . GLU B 1 94 ? 13.474 -0.622 47.023 1.00 26.64 ? 94 GLU B C 1 ATOM 3565 O O . GLU B 1 94 ? 12.556 -0.784 47.808 1.00 31.10 ? 94 GLU B O 1 ATOM 3566 C CB . GLU B 1 94 ? 12.965 -1.969 45.014 1.00 28.61 ? 94 GLU B CB 1 ATOM 3567 C CG . GLU B 1 94 ? 12.415 -2.004 43.568 1.00 36.57 ? 94 GLU B CG 1 ATOM 3568 C CD . GLU B 1 94 ? 12.052 -3.413 43.165 1.00 100.00 ? 94 GLU B CD 1 ATOM 3569 O OE1 . GLU B 1 94 ? 12.478 -4.412 43.731 1.00 38.45 ? 94 GLU B OE1 1 ATOM 3570 O OE2 . GLU B 1 94 ? 11.222 -3.459 42.155 1.00 48.75 ? 94 GLU B OE2 1 ATOM 3571 N N . ALA B 1 95 ? 14.708 -0.521 47.446 1.00 30.48 ? 95 ALA B N 1 ATOM 3572 C CA . ALA B 1 95 ? 14.911 -0.594 48.873 1.00 22.33 ? 95 ALA B CA 1 ATOM 3573 C C . ALA B 1 95 ? 14.973 0.783 49.511 1.00 14.88 ? 95 ALA B C 1 ATOM 3574 O O . ALA B 1 95 ? 15.282 0.939 50.693 1.00 21.56 ? 95 ALA B O 1 ATOM 3575 C CB . ALA B 1 95 ? 16.150 -1.425 49.184 1.00 20.53 ? 95 ALA B CB 1 ATOM 3576 N N . GLY B 1 96 ? 14.716 1.795 48.726 1.00 17.68 ? 96 GLY B N 1 ATOM 3577 C CA . GLY B 1 96 ? 14.735 3.156 49.234 1.00 19.93 ? 96 GLY B CA 1 ATOM 3578 C C . GLY B 1 96 ? 16.048 3.885 49.006 1.00 23.00 ? 96 GLY B C 1 ATOM 3579 O O . GLY B 1 96 ? 16.164 5.048 49.299 1.00 25.07 ? 96 GLY B O 1 ATOM 3580 N N . VAL B 1 97 ? 17.043 3.191 48.488 1.00 21.71 ? 97 VAL B N 1 ATOM 3581 C CA . VAL B 1 97 ? 18.337 3.763 48.254 1.00 23.61 ? 97 VAL B CA 1 ATOM 3582 C C . VAL B 1 97 ? 18.423 4.617 47.002 1.00 30.51 ? 97 VAL B C 1 ATOM 3583 O O . VAL B 1 97 ? 18.131 4.158 45.916 1.00 21.39 ? 97 VAL B O 1 ATOM 3584 C CB . VAL B 1 97 ? 19.375 2.657 48.204 1.00 23.49 ? 97 VAL B CB 1 ATOM 3585 C CG1 . VAL B 1 97 ? 20.801 3.228 48.167 1.00 27.99 ? 97 VAL B CG1 1 ATOM 3586 C CG2 . VAL B 1 97 ? 19.179 1.789 49.428 1.00 13.82 ? 97 VAL B CG2 1 ATOM 3587 N N . THR B 1 98 ? 18.872 5.872 47.174 1.00 18.21 ? 98 THR B N 1 ATOM 3588 C CA . THR B 1 98 ? 19.023 6.794 46.066 1.00 9.96 ? 98 THR B CA 1 ATOM 3589 C C . THR B 1 98 ? 20.461 7.322 45.892 1.00 12.92 ? 98 THR B C 1 ATOM 3590 O O . THR B 1 98 ? 20.821 8.016 44.911 1.00 14.70 ? 98 THR B O 1 ATOM 3591 C CB . THR B 1 98 ? 18.039 7.993 46.205 1.00 32.84 ? 98 THR B CB 1 ATOM 3592 O OG1 . THR B 1 98 ? 18.029 8.478 47.541 1.00 25.97 ? 98 THR B OG1 1 ATOM 3593 C CG2 . THR B 1 98 ? 16.643 7.547 45.820 1.00 27.81 ? 98 THR B CG2 1 ATOM 3594 N N . SER B 1 99 ? 21.288 7.050 46.884 1.00 14.93 ? 99 SER B N 1 ATOM 3595 C CA . SER B 1 99 ? 22.660 7.503 46.871 1.00 20.58 ? 99 SER B CA 1 ATOM 3596 C C . SER B 1 99 ? 23.451 6.364 47.443 1.00 26.24 ? 99 SER B C 1 ATOM 3597 O O . SER B 1 99 ? 23.024 5.747 48.383 1.00 18.68 ? 99 SER B O 1 ATOM 3598 C CB . SER B 1 99 ? 22.812 8.762 47.710 1.00 14.92 ? 99 SER B CB 1 ATOM 3599 O OG . SER B 1 99 ? 22.591 9.866 46.893 1.00 12.58 ? 99 SER B OG 1 ATOM 3600 N N . VAL B 1 100 ? 24.558 6.023 46.846 1.00 29.74 ? 100 VAL B N 1 ATOM 3601 C CA . VAL B 1 100 ? 25.254 4.876 47.382 1.00 27.57 ? 100 VAL B CA 1 ATOM 3602 C C . VAL B 1 100 ? 26.759 5.049 47.265 1.00 25.32 ? 100 VAL B C 1 ATOM 3603 O O . VAL B 1 100 ? 27.227 5.772 46.367 1.00 18.68 ? 100 VAL B O 1 ATOM 3604 C CB . VAL B 1 100 ? 24.748 3.667 46.580 1.00 18.34 ? 100 VAL B CB 1 ATOM 3605 C CG1 . VAL B 1 100 ? 25.383 3.719 45.193 1.00 24.17 ? 100 VAL B CG1 1 ATOM 3606 C CG2 . VAL B 1 100 ? 25.119 2.347 47.189 1.00 20.44 ? 100 VAL B CG2 1 ATOM 3607 N N . VAL B 1 101 ? 27.494 4.395 48.178 1.00 18.36 ? 101 VAL B N 1 ATOM 3608 C CA . VAL B 1 101 ? 28.932 4.462 48.138 1.00 6.10 ? 101 VAL B CA 1 ATOM 3609 C C . VAL B 1 101 ? 29.475 3.089 47.962 1.00 18.94 ? 101 VAL B C 1 ATOM 3610 O O . VAL B 1 101 ? 29.218 2.246 48.815 1.00 15.04 ? 101 VAL B O 1 ATOM 3611 C CB . VAL B 1 101 ? 29.576 5.082 49.354 1.00 15.94 ? 101 VAL B CB 1 ATOM 3612 C CG1 . VAL B 1 101 ? 31.053 5.127 49.085 1.00 7.57 ? 101 VAL B CG1 1 ATOM 3613 C CG2 . VAL B 1 101 ? 29.082 6.509 49.426 1.00 17.13 ? 101 VAL B CG2 1 ATOM 3614 N N . GLY B 1 102 ? 30.205 2.888 46.856 1.00 15.61 ? 102 GLY B N 1 ATOM 3615 C CA . GLY B 1 102 ? 30.726 1.550 46.604 1.00 16.78 ? 102 GLY B CA 1 ATOM 3616 C C . GLY B 1 102 ? 32.154 1.383 47.080 1.00 19.56 ? 102 GLY B C 1 ATOM 3617 O O . GLY B 1 102 ? 32.953 2.345 47.133 1.00 18.91 ? 102 GLY B O 1 ATOM 3618 N N . LEU B 1 103 ? 32.438 0.124 47.411 1.00 13.40 ? 103 LEU B N 1 ATOM 3619 C CA . LEU B 1 103 ? 33.737 -0.280 47.874 1.00 21.33 ? 103 LEU B CA 1 ATOM 3620 C C . LEU B 1 103 ? 34.042 -1.740 47.544 1.00 25.58 ? 103 LEU B C 1 ATOM 3621 O O . LEU B 1 103 ? 33.211 -2.478 47.043 1.00 17.58 ? 103 LEU B O 1 ATOM 3622 C CB . LEU B 1 103 ? 33.897 -0.011 49.380 1.00 19.31 ? 103 LEU B CB 1 ATOM 3623 C CG . LEU B 1 103 ? 32.659 -0.457 50.125 1.00 26.44 ? 103 LEU B CG 1 ATOM 3624 C CD1 . LEU B 1 103 ? 32.521 -1.970 50.106 1.00 24.43 ? 103 LEU B CD1 1 ATOM 3625 C CD2 . LEU B 1 103 ? 32.676 0.107 51.539 1.00 32.96 ? 103 LEU B CD2 1 ATOM 3626 N N . LEU B 1 104 ? 35.287 -2.125 47.822 1.00 12.45 ? 104 LEU B N 1 ATOM 3627 C CA . LEU B 1 104 ? 35.765 -3.468 47.631 1.00 10.43 ? 104 LEU B CA 1 ATOM 3628 C C . LEU B 1 104 ? 35.925 -4.098 48.993 1.00 16.83 ? 104 LEU B C 1 ATOM 3629 O O . LEU B 1 104 ? 35.865 -3.395 49.990 1.00 32.46 ? 104 LEU B O 1 ATOM 3630 C CB . LEU B 1 104 ? 37.080 -3.575 46.813 1.00 14.35 ? 104 LEU B CB 1 ATOM 3631 C CG . LEU B 1 104 ? 36.932 -3.043 45.382 1.00 20.41 ? 104 LEU B CG 1 ATOM 3632 C CD1 . LEU B 1 104 ? 38.193 -3.361 44.608 1.00 24.47 ? 104 LEU B CD1 1 ATOM 3633 C CD2 . LEU B 1 104 ? 35.722 -3.643 44.667 1.00 26.72 ? 104 LEU B CD2 1 ATOM 3634 N N . GLY B 1 105 ? 36.123 -5.410 49.029 1.00 20.48 ? 105 GLY B N 1 ATOM 3635 C CA . GLY B 1 105 ? 36.277 -6.128 50.271 1.00 19.50 ? 105 GLY B CA 1 ATOM 3636 C C . GLY B 1 105 ? 37.547 -6.969 50.364 1.00 10.40 ? 105 GLY B C 1 ATOM 3637 O O . GLY B 1 105 ? 38.675 -6.514 50.246 1.00 18.13 ? 105 GLY B O 1 ATOM 3638 N N . THR B 1 106 ? 37.339 -8.226 50.667 1.00 24.99 ? 106 THR B N 1 ATOM 3639 C CA . THR B 1 106 ? 38.446 -9.126 50.878 1.00 22.12 ? 106 THR B CA 1 ATOM 3640 C C . THR B 1 106 ? 39.302 -9.349 49.648 1.00 21.95 ? 106 THR B C 1 ATOM 3641 O O . THR B 1 106 ? 40.518 -9.343 49.695 1.00 29.16 ? 106 THR B O 1 ATOM 3642 C CB . THR B 1 106 ? 37.888 -10.466 51.394 1.00 26.95 ? 106 THR B CB 1 ATOM 3643 O OG1 . THR B 1 106 ? 37.064 -10.172 52.486 1.00 27.65 ? 106 THR B OG1 1 ATOM 3644 C CG2 . THR B 1 106 ? 39.017 -11.400 51.835 1.00 16.53 ? 106 THR B CG2 1 ATOM 3645 N N . ASP B 1 107 ? 38.638 -9.601 48.544 1.00 15.35 ? 107 ASP B N 1 ATOM 3646 C CA . ASP B 1 107 ? 39.298 -9.853 47.296 1.00 15.55 ? 107 ASP B CA 1 ATOM 3647 C C . ASP B 1 107 ? 39.563 -8.579 46.481 1.00 18.03 ? 107 ASP B C 1 ATOM 3648 O O . ASP B 1 107 ? 38.674 -7.830 46.092 1.00 24.19 ? 107 ASP B O 1 ATOM 3649 C CB . ASP B 1 107 ? 38.405 -10.820 46.459 1.00 21.35 ? 107 ASP B CB 1 ATOM 3650 C CG . ASP B 1 107 ? 38.957 -11.129 45.083 1.00 33.27 ? 107 ASP B CG 1 ATOM 3651 O OD1 . ASP B 1 107 ? 39.997 -10.639 44.667 1.00 19.15 ? 107 ASP B OD1 1 ATOM 3652 O OD2 . ASP B 1 107 ? 38.194 -11.941 44.362 1.00 24.78 ? 107 ASP B OD2 1 ATOM 3653 N N . SER B 1 108 ? 40.821 -8.353 46.184 1.00 9.60 ? 108 SER B N 1 ATOM 3654 C CA . SER B 1 108 ? 41.228 -7.233 45.348 1.00 14.44 ? 108 SER B CA 1 ATOM 3655 C C . SER B 1 108 ? 42.196 -7.777 44.312 1.00 18.10 ? 108 SER B C 1 ATOM 3656 O O . SER B 1 108 ? 43.086 -7.085 43.809 1.00 14.70 ? 108 SER B O 1 ATOM 3657 C CB . SER B 1 108 ? 41.808 -6.020 46.095 1.00 13.12 ? 108 SER B CB 1 ATOM 3658 O OG . SER B 1 108 ? 42.860 -6.413 46.944 1.00 23.28 ? 108 SER B OG 1 ATOM 3659 N N . ILE B 1 109 ? 42.030 -9.077 44.055 1.00 20.27 ? 109 ILE B N 1 ATOM 3660 C CA . ILE B 1 109 ? 42.825 -9.734 43.047 1.00 24.69 ? 109 ILE B CA 1 ATOM 3661 C C . ILE B 1 109 ? 41.971 -9.904 41.801 1.00 22.86 ? 109 ILE B C 1 ATOM 3662 O O . ILE B 1 109 ? 42.373 -9.578 40.684 1.00 15.56 ? 109 ILE B O 1 ATOM 3663 C CB . ILE B 1 109 ? 43.354 -11.078 43.468 1.00 22.94 ? 109 ILE B CB 1 ATOM 3664 C CG1 . ILE B 1 109 ? 44.104 -10.969 44.798 1.00 16.67 ? 109 ILE B CG1 1 ATOM 3665 C CG2 . ILE B 1 109 ? 44.258 -11.486 42.327 1.00 12.34 ? 109 ILE B CG2 1 ATOM 3666 C CD1 . ILE B 1 109 ? 45.614 -10.949 44.676 1.00 18.97 ? 109 ILE B CD1 1 ATOM 3667 N N . SER B 1 110 ? 40.763 -10.415 42.011 1.00 13.41 ? 110 SER B N 1 ATOM 3668 C CA . SER B 1 110 ? 39.846 -10.582 40.876 1.00 6.79 ? 110 SER B CA 1 ATOM 3669 C C . SER B 1 110 ? 38.947 -9.364 40.765 1.00 14.70 ? 110 SER B C 1 ATOM 3670 O O . SER B 1 110 ? 38.177 -9.300 39.817 1.00 27.17 ? 110 SER B O 1 ATOM 3671 C CB . SER B 1 110 ? 38.902 -11.751 41.082 1.00 10.03 ? 110 SER B CB 1 ATOM 3672 O OG . SER B 1 110 ? 37.874 -11.378 42.023 1.00 22.16 ? 110 SER B OG 1 ATOM 3673 N N . ARG B 1 111 ? 39.017 -8.463 41.791 1.00 13.56 ? 111 ARG B N 1 ATOM 3674 C CA . ARG B 1 111 ? 38.231 -7.223 41.951 1.00 11.74 ? 111 ARG B CA 1 ATOM 3675 C C . ARG B 1 111 ? 39.092 -6.000 41.775 1.00 15.19 ? 111 ARG B C 1 ATOM 3676 O O . ARG B 1 111 ? 40.133 -5.875 42.427 1.00 8.08 ? 111 ARG B O 1 ATOM 3677 C CB . ARG B 1 111 ? 37.424 -7.156 43.244 1.00 9.16 ? 111 ARG B CB 1 ATOM 3678 C CG . ARG B 1 111 ? 36.494 -8.374 43.405 1.00 13.19 ? 111 ARG B CG 1 ATOM 3679 C CD . ARG B 1 111 ? 35.476 -8.666 42.256 1.00 14.14 ? 111 ARG B CD 1 ATOM 3680 N NE . ARG B 1 111 ? 34.463 -9.552 42.852 1.00 24.72 ? 111 ARG B NE 1 ATOM 3681 C CZ . ARG B 1 111 ? 33.324 -9.951 42.312 1.00 32.03 ? 111 ARG B CZ 1 ATOM 3682 N NH1 . ARG B 1 111 ? 33.009 -9.528 41.105 1.00 12.44 ? 111 ARG B NH1 1 ATOM 3683 N NH2 . ARG B 1 111 ? 32.479 -10.761 43.000 1.00 14.93 ? 111 ARG B NH2 1 ATOM 3684 N N . HIS B 1 112 ? 38.673 -5.083 40.898 1.00 7.07 ? 112 HIS B N 1 ATOM 3685 C CA . HIS B 1 112 ? 39.521 -3.914 40.616 1.00 13.17 ? 112 HIS B CA 1 ATOM 3686 C C . HIS B 1 112 ? 38.826 -2.563 40.736 1.00 19.66 ? 112 HIS B C 1 ATOM 3687 O O . HIS B 1 112 ? 37.662 -2.416 40.367 1.00 27.37 ? 112 HIS B O 1 ATOM 3688 C CB . HIS B 1 112 ? 40.227 -4.054 39.249 1.00 16.05 ? 112 HIS B CB 1 ATOM 3689 C CG . HIS B 1 112 ? 40.868 -5.414 39.037 1.00 18.85 ? 112 HIS B CG 1 ATOM 3690 N ND1 . HIS B 1 112 ? 40.112 -6.594 38.868 1.00 25.11 ? 112 HIS B ND1 1 ATOM 3691 C CD2 . HIS B 1 112 ? 42.194 -5.757 38.974 1.00 8.78 ? 112 HIS B CD2 1 ATOM 3692 C CE1 . HIS B 1 112 ? 40.993 -7.596 38.695 1.00 28.35 ? 112 HIS B CE1 1 ATOM 3693 N NE2 . HIS B 1 112 ? 42.259 -7.125 38.762 1.00 18.35 ? 112 HIS B NE2 1 ATOM 3694 N N . PRO B 1 113 ? 39.564 -1.514 41.188 1.00 20.54 ? 113 PRO B N 1 ATOM 3695 C CA . PRO B 1 113 ? 38.984 -0.172 41.340 1.00 22.77 ? 113 PRO B CA 1 ATOM 3696 C C . PRO B 1 113 ? 38.425 0.423 40.061 1.00 20.49 ? 113 PRO B C 1 ATOM 3697 O O . PRO B 1 113 ? 37.400 1.092 40.111 1.00 11.35 ? 113 PRO B O 1 ATOM 3698 C CB . PRO B 1 113 ? 40.040 0.753 41.966 1.00 16.58 ? 113 PRO B CB 1 ATOM 3699 C CG . PRO B 1 113 ? 41.284 -0.084 42.148 1.00 17.58 ? 113 PRO B CG 1 ATOM 3700 C CD . PRO B 1 113 ? 40.946 -1.521 41.710 1.00 13.29 ? 113 PRO B CD 1 ATOM 3701 N N . GLU B 1 114 ? 39.119 0.168 38.931 1.00 14.20 ? 114 GLU B N 1 ATOM 3702 C CA . GLU B 1 114 ? 38.686 0.622 37.636 1.00 16.72 ? 114 GLU B CA 1 ATOM 3703 C C . GLU B 1 114 ? 37.330 0.016 37.324 1.00 16.89 ? 114 GLU B C 1 ATOM 3704 O O . GLU B 1 114 ? 36.482 0.696 36.777 1.00 13.59 ? 114 GLU B O 1 ATOM 3705 C CB . GLU B 1 114 ? 39.678 0.191 36.545 1.00 20.03 ? 114 GLU B CB 1 ATOM 3706 C CG . GLU B 1 114 ? 41.016 0.886 36.715 1.00 16.97 ? 114 GLU B CG 1 ATOM 3707 C CD . GLU B 1 114 ? 41.971 0.072 37.557 1.00 31.96 ? 114 GLU B CD 1 ATOM 3708 O OE1 . GLU B 1 114 ? 41.626 -0.893 38.165 1.00 19.94 ? 114 GLU B OE1 1 ATOM 3709 O OE2 . GLU B 1 114 ? 43.186 0.545 37.585 1.00 35.28 ? 114 GLU B OE2 1 ATOM 3710 N N . SER B 1 115 ? 37.113 -1.253 37.697 1.00 12.17 ? 115 SER B N 1 ATOM 3711 C CA . SER B 1 115 ? 35.791 -1.879 37.482 1.00 4.42 ? 115 SER B CA 1 ATOM 3712 C C . SER B 1 115 ? 34.751 -1.182 38.336 1.00 20.99 ? 115 SER B C 1 ATOM 3713 O O . SER B 1 115 ? 33.662 -0.798 37.851 1.00 27.56 ? 115 SER B O 1 ATOM 3714 C CB . SER B 1 115 ? 35.789 -3.364 37.766 1.00 10.90 ? 115 SER B CB 1 ATOM 3715 O OG . SER B 1 115 ? 36.873 -3.959 37.068 1.00 26.85 ? 115 SER B OG 1 ATOM 3716 N N . LEU B 1 116 ? 35.134 -0.964 39.604 1.00 9.39 ? 116 LEU B N 1 ATOM 3717 C CA . LEU B 1 116 ? 34.233 -0.329 40.560 1.00 10.97 ? 116 LEU B CA 1 ATOM 3718 C C . LEU B 1 116 ? 33.897 1.070 40.134 1.00 16.20 ? 116 LEU B C 1 ATOM 3719 O O . LEU B 1 116 ? 32.775 1.552 40.281 1.00 13.67 ? 116 LEU B O 1 ATOM 3720 C CB . LEU B 1 116 ? 34.728 -0.403 42.017 1.00 16.24 ? 116 LEU B CB 1 ATOM 3721 C CG . LEU B 1 116 ? 33.928 0.391 43.062 1.00 17.84 ? 116 LEU B CG 1 ATOM 3722 C CD1 . LEU B 1 116 ? 32.465 -0.041 43.170 1.00 10.34 ? 116 LEU B CD1 1 ATOM 3723 C CD2 . LEU B 1 116 ? 34.618 0.277 44.428 1.00 4.43 ? 116 LEU B CD2 1 ATOM 3724 N N . LEU B 1 117 ? 34.886 1.705 39.572 1.00 13.46 ? 117 LEU B N 1 ATOM 3725 C CA . LEU B 1 117 ? 34.636 3.055 39.116 1.00 13.18 ? 117 LEU B CA 1 ATOM 3726 C C . LEU B 1 117 ? 33.687 3.075 37.912 1.00 18.17 ? 117 LEU B C 1 ATOM 3727 O O . LEU B 1 117 ? 32.827 3.905 37.811 1.00 17.77 ? 117 LEU B O 1 ATOM 3728 C CB . LEU B 1 117 ? 35.962 3.748 38.769 1.00 8.86 ? 117 LEU B CB 1 ATOM 3729 C CG . LEU B 1 117 ? 35.807 5.088 38.049 1.00 15.32 ? 117 LEU B CG 1 ATOM 3730 C CD1 . LEU B 1 117 ? 35.236 6.163 38.930 1.00 9.40 ? 117 LEU B CD1 1 ATOM 3731 C CD2 . LEU B 1 117 ? 37.148 5.581 37.501 1.00 16.03 ? 117 LEU B CD2 1 ATOM 3732 N N . ALA B 1 118 ? 33.870 2.196 36.931 1.00 14.97 ? 118 ALA B N 1 ATOM 3733 C CA . ALA B 1 118 ? 32.970 2.227 35.772 1.00 13.13 ? 118 ALA B CA 1 ATOM 3734 C C . ALA B 1 118 ? 31.495 1.942 36.158 1.00 19.13 ? 118 ALA B C 1 ATOM 3735 O O . ALA B 1 118 ? 30.507 2.514 35.632 1.00 12.43 ? 118 ALA B O 1 ATOM 3736 C CB . ALA B 1 118 ? 33.461 1.218 34.769 1.00 9.59 ? 118 ALA B CB 1 ATOM 3737 N N . LYS B 1 119 ? 31.341 1.063 37.149 1.00 12.29 ? 119 LYS B N 1 ATOM 3738 C CA . LYS B 1 119 ? 30.024 0.718 37.641 1.00 10.28 ? 119 LYS B CA 1 ATOM 3739 C C . LYS B 1 119 ? 29.355 1.874 38.362 1.00 26.14 ? 119 LYS B C 1 ATOM 3740 O O . LYS B 1 119 ? 28.135 2.065 38.350 1.00 14.49 ? 119 LYS B O 1 ATOM 3741 C CB . LYS B 1 119 ? 30.137 -0.429 38.622 1.00 19.04 ? 119 LYS B CB 1 ATOM 3742 C CG . LYS B 1 119 ? 28.798 -0.678 39.307 1.00 9.93 ? 119 LYS B CG 1 ATOM 3743 C CD . LYS B 1 119 ? 27.777 -1.189 38.290 1.00 13.55 ? 119 LYS B CD 1 ATOM 3744 C CE . LYS B 1 119 ? 26.821 -2.150 38.914 1.00 8.65 ? 119 LYS B CE 1 ATOM 3745 N NZ . LYS B 1 119 ? 25.562 -2.252 38.157 1.00 15.50 ? 119 LYS B NZ 1 ATOM 3746 N N . THR B 1 120 ? 30.200 2.632 39.050 1.00 19.89 ? 120 THR B N 1 ATOM 3747 C CA . THR B 1 120 ? 29.734 3.785 39.779 1.00 17.44 ? 120 THR B CA 1 ATOM 3748 C C . THR B 1 120 ? 29.176 4.751 38.778 1.00 22.68 ? 120 THR B C 1 ATOM 3749 O O . THR B 1 120 ? 28.139 5.357 38.967 1.00 20.70 ? 120 THR B O 1 ATOM 3750 C CB . THR B 1 120 ? 30.885 4.383 40.624 1.00 29.79 ? 120 THR B CB 1 ATOM 3751 O OG1 . THR B 1 120 ? 31.199 3.416 41.587 1.00 18.15 ? 120 THR B OG1 1 ATOM 3752 C CG2 . THR B 1 120 ? 30.526 5.683 41.343 1.00 8.56 ? 120 THR B CG2 1 ATOM 3753 N N . ARG B 1 121 ? 29.893 4.874 37.674 1.00 11.88 ? 121 ARG B N 1 ATOM 3754 C CA . ARG B 1 121 ? 29.441 5.823 36.680 1.00 7.69 ? 121 ARG B CA 1 ATOM 3755 C C . ARG B 1 121 ? 28.200 5.379 35.968 1.00 23.32 ? 121 ARG B C 1 ATOM 3756 O O . ARG B 1 121 ? 27.340 6.182 35.624 1.00 18.54 ? 121 ARG B O 1 ATOM 3757 C CB . ARG B 1 121 ? 30.565 6.126 35.767 1.00 12.96 ? 121 ARG B CB 1 ATOM 3758 C CG . ARG B 1 121 ? 31.695 6.811 36.531 1.00 21.21 ? 121 ARG B CG 1 ATOM 3759 C CD . ARG B 1 121 ? 32.731 7.343 35.544 1.00 39.96 ? 121 ARG B CD 1 ATOM 3760 N NE . ARG B 1 121 ? 33.580 8.419 36.057 1.00 35.47 ? 121 ARG B NE 1 ATOM 3761 C CZ . ARG B 1 121 ? 34.897 8.451 35.832 1.00 27.09 ? 121 ARG B CZ 1 ATOM 3762 N NH1 . ARG B 1 121 ? 35.505 7.471 35.127 1.00 15.94 ? 121 ARG B NH1 1 ATOM 3763 N NH2 . ARG B 1 121 ? 35.636 9.462 36.331 1.00 20.20 ? 121 ARG B NH2 1 ATOM 3764 N N . ALA B 1 122 ? 28.088 4.073 35.799 1.00 18.21 ? 122 ALA B N 1 ATOM 3765 C CA . ALA B 1 122 ? 26.901 3.559 35.179 1.00 21.41 ? 122 ALA B CA 1 ATOM 3766 C C . ALA B 1 122 ? 25.646 3.959 35.976 1.00 16.15 ? 122 ALA B C 1 ATOM 3767 O O . ALA B 1 122 ? 24.633 4.380 35.427 1.00 21.29 ? 122 ALA B O 1 ATOM 3768 C CB . ALA B 1 122 ? 27.014 2.043 35.061 1.00 10.93 ? 122 ALA B CB 1 ATOM 3769 N N . LEU B 1 123 ? 25.740 3.858 37.290 1.00 20.64 ? 123 LEU B N 1 ATOM 3770 C CA . LEU B 1 123 ? 24.622 4.150 38.176 1.00 18.95 ? 123 LEU B CA 1 ATOM 3771 C C . LEU B 1 123 ? 24.201 5.585 38.176 1.00 31.57 ? 123 LEU B C 1 ATOM 3772 O O . LEU B 1 123 ? 23.031 5.902 38.280 1.00 23.53 ? 123 LEU B O 1 ATOM 3773 C CB . LEU B 1 123 ? 24.824 3.619 39.580 1.00 13.14 ? 123 LEU B CB 1 ATOM 3774 C CG . LEU B 1 123 ? 24.865 2.097 39.543 1.00 26.17 ? 123 LEU B CG 1 ATOM 3775 C CD1 . LEU B 1 123 ? 25.182 1.558 40.931 1.00 22.12 ? 123 LEU B CD1 1 ATOM 3776 C CD2 . LEU B 1 123 ? 23.537 1.582 39.000 1.00 17.92 ? 123 LEU B CD2 1 ATOM 3777 N N . ASN B 1 124 ? 25.178 6.439 38.034 1.00 23.80 ? 124 ASN B N 1 ATOM 3778 C CA . ASN B 1 124 ? 24.873 7.838 37.949 1.00 20.91 ? 124 ASN B CA 1 ATOM 3779 C C . ASN B 1 124 ? 24.140 8.089 36.647 1.00 26.23 ? 124 ASN B C 1 ATOM 3780 O O . ASN B 1 124 ? 23.213 8.877 36.597 1.00 25.85 ? 124 ASN B O 1 ATOM 3781 C CB . ASN B 1 124 ? 26.168 8.665 37.960 1.00 19.86 ? 124 ASN B CB 1 ATOM 3782 C CG . ASN B 1 124 ? 26.632 8.805 39.384 1.00 27.54 ? 124 ASN B CG 1 ATOM 3783 O OD1 . ASN B 1 124 ? 25.902 9.380 40.173 1.00 31.98 ? 124 ASN B OD1 1 ATOM 3784 N ND2 . ASN B 1 124 ? 27.794 8.264 39.680 1.00 18.99 ? 124 ASN B ND2 1 ATOM 3785 N N . GLU B 1 125 ? 24.583 7.396 35.595 1.00 17.35 ? 125 GLU B N 1 ATOM 3786 C CA . GLU B 1 125 ? 24.008 7.514 34.302 1.00 19.61 ? 125 GLU B CA 1 ATOM 3787 C C . GLU B 1 125 ? 22.581 6.993 34.283 1.00 28.92 ? 125 GLU B C 1 ATOM 3788 O O . GLU B 1 125 ? 21.641 7.473 33.632 1.00 21.73 ? 125 GLU B O 1 ATOM 3789 C CB . GLU B 1 125 ? 24.884 6.777 33.297 1.00 25.81 ? 125 GLU B CB 1 ATOM 3790 C CG . GLU B 1 125 ? 25.155 7.623 32.058 1.00 42.11 ? 125 GLU B CG 1 ATOM 3791 C CD . GLU B 1 125 ? 26.192 7.023 31.161 1.00 83.45 ? 125 GLU B CD 1 ATOM 3792 O OE1 . GLU B 1 125 ? 27.326 6.746 31.527 1.00 59.13 ? 125 GLU B OE1 1 ATOM 3793 O OE2 . GLU B 1 125 ? 25.743 6.841 29.940 1.00 67.79 ? 125 GLU B OE2 1 ATOM 3794 N N . GLU B 1 126 ? 22.397 5.959 35.022 1.00 28.18 ? 126 GLU B N 1 ATOM 3795 C CA . GLU B 1 126 ? 21.067 5.426 35.018 1.00 16.93 ? 126 GLU B CA 1 ATOM 3796 C C . GLU B 1 126 ? 20.116 6.159 35.942 1.00 29.22 ? 126 GLU B C 1 ATOM 3797 O O . GLU B 1 126 ? 19.005 5.729 36.034 1.00 21.13 ? 126 GLU B O 1 ATOM 3798 C CB . GLU B 1 126 ? 21.104 3.925 35.354 1.00 23.36 ? 126 GLU B CB 1 ATOM 3799 C CG . GLU B 1 126 ? 22.015 3.211 34.334 1.00 36.26 ? 126 GLU B CG 1 ATOM 3800 C CD . GLU B 1 126 ? 22.357 1.801 34.680 1.00 54.29 ? 126 GLU B CD 1 ATOM 3801 O OE1 . GLU B 1 126 ? 22.251 1.339 35.799 1.00 50.64 ? 126 GLU B OE1 1 ATOM 3802 O OE2 . GLU B 1 126 ? 22.779 1.133 33.642 1.00 38.11 ? 126 GLU B OE2 1 ATOM 3803 N N . GLY B 1 127 ? 20.513 7.240 36.628 1.00 24.24 ? 127 GLY B N 1 ATOM 3804 C CA . GLY B 1 127 ? 19.544 7.899 37.477 1.00 23.25 ? 127 GLY B CA 1 ATOM 3805 C C . GLY B 1 127 ? 19.815 8.062 38.971 1.00 28.27 ? 127 GLY B C 1 ATOM 3806 O O . GLY B 1 127 ? 19.210 8.935 39.582 1.00 35.79 ? 127 GLY B O 1 ATOM 3807 N N . ILE B 1 128 ? 20.664 7.255 39.606 1.00 20.31 ? 128 ILE B N 1 ATOM 3808 C CA . ILE B 1 128 ? 20.867 7.491 41.024 1.00 11.32 ? 128 ILE B CA 1 ATOM 3809 C C . ILE B 1 128 ? 22.190 8.198 41.289 1.00 14.72 ? 128 ILE B C 1 ATOM 3810 O O . ILE B 1 128 ? 22.817 8.701 40.382 1.00 24.65 ? 128 ILE B O 1 ATOM 3811 C CB . ILE B 1 128 ? 20.712 6.268 41.886 1.00 22.63 ? 128 ILE B CB 1 ATOM 3812 C CG1 . ILE B 1 128 ? 21.809 5.305 41.553 1.00 15.92 ? 128 ILE B CG1 1 ATOM 3813 C CG2 . ILE B 1 128 ? 19.370 5.623 41.613 1.00 32.17 ? 128 ILE B CG2 1 ATOM 3814 C CD1 . ILE B 1 128 ? 21.874 4.247 42.621 1.00 14.63 ? 128 ILE B CD1 1 ATOM 3815 N N . SER B 1 129 ? 22.629 8.296 42.531 1.00 24.03 ? 129 SER B N 1 ATOM 3816 C CA . SER B 1 129 ? 23.893 8.994 42.771 1.00 16.63 ? 129 SER B CA 1 ATOM 3817 C C . SER B 1 129 ? 24.788 7.996 43.462 1.00 9.24 ? 129 SER B C 1 ATOM 3818 O O . SER B 1 129 ? 24.302 7.281 44.386 1.00 24.08 ? 129 SER B O 1 ATOM 3819 C CB . SER B 1 129 ? 23.742 10.264 43.570 1.00 18.16 ? 129 SER B CB 1 ATOM 3820 O OG . SER B 1 129 ? 22.734 11.073 42.975 1.00 22.17 ? 129 SER B OG 1 ATOM 3821 N N . ALA B 1 130 ? 26.027 7.954 42.975 1.00 26.01 ? 130 ALA B N 1 ATOM 3822 C CA . ALA B 1 130 ? 27.045 7.021 43.451 1.00 31.27 ? 130 ALA B CA 1 ATOM 3823 C C . ALA B 1 130 ? 28.470 7.571 43.448 1.00 27.03 ? 130 ALA B C 1 ATOM 3824 O O . ALA B 1 130 ? 28.926 8.286 42.546 1.00 19.04 ? 130 ALA B O 1 ATOM 3825 C CB . ALA B 1 130 ? 27.002 5.823 42.508 1.00 21.79 ? 130 ALA B CB 1 ATOM 3826 N N . TRP B 1 131 ? 29.194 7.142 44.457 1.00 11.12 ? 131 TRP B N 1 ATOM 3827 C CA . TRP B 1 131 ? 30.582 7.460 44.664 1.00 16.94 ? 131 TRP B CA 1 ATOM 3828 C C . TRP B 1 131 ? 31.316 6.165 45.056 1.00 24.85 ? 131 TRP B C 1 ATOM 3829 O O . TRP B 1 131 ? 30.697 5.115 45.261 1.00 13.03 ? 131 TRP B O 1 ATOM 3830 C CB . TRP B 1 131 ? 30.697 8.394 45.871 1.00 19.26 ? 131 TRP B CB 1 ATOM 3831 C CG . TRP B 1 131 ? 30.153 9.744 45.575 1.00 16.32 ? 131 TRP B CG 1 ATOM 3832 C CD1 . TRP B 1 131 ? 30.829 10.807 45.092 1.00 18.69 ? 131 TRP B CD1 1 ATOM 3833 C CD2 . TRP B 1 131 ? 28.789 10.178 45.752 1.00 24.91 ? 131 TRP B CD2 1 ATOM 3834 N NE1 . TRP B 1 131 ? 29.962 11.888 44.935 1.00 17.55 ? 131 TRP B NE1 1 ATOM 3835 C CE2 . TRP B 1 131 ? 28.711 11.526 45.340 1.00 26.78 ? 131 TRP B CE2 1 ATOM 3836 C CE3 . TRP B 1 131 ? 27.631 9.548 46.175 1.00 27.76 ? 131 TRP B CE3 1 ATOM 3837 C CZ2 . TRP B 1 131 ? 27.504 12.228 45.360 1.00 29.05 ? 131 TRP B CZ2 1 ATOM 3838 C CZ3 . TRP B 1 131 ? 26.449 10.247 46.188 1.00 23.56 ? 131 TRP B CZ3 1 ATOM 3839 C CH2 . TRP B 1 131 ? 26.383 11.579 45.813 1.00 23.85 ? 131 TRP B CH2 1 ATOM 3840 N N . MET B 1 132 ? 32.637 6.228 45.224 1.00 9.27 ? 132 MET B N 1 ATOM 3841 C CA . MET B 1 132 ? 33.347 5.024 45.691 1.00 15.60 ? 132 MET B CA 1 ATOM 3842 C C . MET B 1 132 ? 34.526 5.358 46.584 1.00 13.01 ? 132 MET B C 1 ATOM 3843 O O . MET B 1 132 ? 35.046 6.460 46.664 1.00 13.13 ? 132 MET B O 1 ATOM 3844 C CB . MET B 1 132 ? 33.876 4.143 44.539 1.00 15.37 ? 132 MET B CB 1 ATOM 3845 C CG . MET B 1 132 ? 34.698 5.024 43.624 1.00 22.67 ? 132 MET B CG 1 ATOM 3846 S SD . MET B 1 132 ? 35.500 4.145 42.271 1.00 18.96 ? 132 MET B SD 1 ATOM 3847 C CE . MET B 1 132 ? 36.859 3.351 43.208 1.00 13.47 ? 132 MET B CE 1 ATOM 3848 N N . LEU B 1 133 ? 34.998 4.335 47.225 1.00 10.88 ? 133 LEU B N 1 ATOM 3849 C CA . LEU B 1 133 ? 36.162 4.429 48.026 1.00 14.09 ? 133 LEU B CA 1 ATOM 3850 C C . LEU B 1 133 ? 37.192 3.631 47.251 1.00 24.07 ? 133 LEU B C 1 ATOM 3851 O O . LEU B 1 133 ? 36.857 2.643 46.589 1.00 20.38 ? 133 LEU B O 1 ATOM 3852 C CB . LEU B 1 133 ? 35.974 3.770 49.395 1.00 17.25 ? 133 LEU B CB 1 ATOM 3853 C CG . LEU B 1 133 ? 34.842 4.327 50.253 1.00 14.16 ? 133 LEU B CG 1 ATOM 3854 C CD1 . LEU B 1 133 ? 34.709 3.416 51.464 1.00 12.46 ? 133 LEU B CD1 1 ATOM 3855 C CD2 . LEU B 1 133 ? 35.256 5.697 50.770 1.00 12.16 ? 133 LEU B CD2 1 ATOM 3856 N N . THR B 1 134 ? 38.435 4.079 47.298 1.00 24.75 ? 134 THR B N 1 ATOM 3857 C CA . THR B 1 134 ? 39.541 3.373 46.623 1.00 17.10 ? 134 THR B CA 1 ATOM 3858 C C . THR B 1 134 ? 40.115 2.360 47.619 1.00 16.73 ? 134 THR B C 1 ATOM 3859 O O . THR B 1 134 ? 39.691 2.352 48.752 1.00 19.22 ? 134 THR B O 1 ATOM 3860 C CB . THR B 1 134 ? 40.599 4.350 46.013 1.00 17.83 ? 134 THR B CB 1 ATOM 3861 O OG1 . THR B 1 134 ? 41.603 3.648 45.302 1.00 18.10 ? 134 THR B OG1 1 ATOM 3862 C CG2 . THR B 1 134 ? 41.203 5.359 47.029 1.00 10.72 ? 134 THR B CG2 1 ATOM 3863 N N . GLY B 1 135 ? 41.045 1.507 47.243 1.00 13.46 ? 135 GLY B N 1 ATOM 3864 C CA . GLY B 1 135 ? 41.554 0.528 48.238 1.00 12.56 ? 135 GLY B CA 1 ATOM 3865 C C . GLY B 1 135 ? 40.619 -0.664 48.411 1.00 26.34 ? 135 GLY B C 1 ATOM 3866 O O . GLY B 1 135 ? 39.713 -0.895 47.614 1.00 22.63 ? 135 GLY B O 1 ATOM 3867 N N . ALA B 1 136 ? 40.858 -1.435 49.459 1.00 19.06 ? 136 ALA B N 1 ATOM 3868 C CA . ALA B 1 136 ? 40.111 -2.632 49.797 1.00 14.86 ? 136 ALA B CA 1 ATOM 3869 C C . ALA B 1 136 ? 40.629 -3.092 51.145 1.00 23.32 ? 136 ALA B C 1 ATOM 3870 O O . ALA B 1 136 ? 41.223 -2.289 51.909 1.00 26.57 ? 136 ALA B O 1 ATOM 3871 C CB . ALA B 1 136 ? 40.290 -3.746 48.740 1.00 14.21 ? 136 ALA B CB 1 ATOM 3872 N N . TYR B 1 137 ? 40.436 -4.374 51.465 1.00 18.09 ? 137 TYR B N 1 ATOM 3873 C CA . TYR B 1 137 ? 40.985 -4.859 52.729 1.00 19.22 ? 137 TYR B CA 1 ATOM 3874 C C . TYR B 1 137 ? 42.492 -4.611 52.825 1.00 28.00 ? 137 TYR B C 1 ATOM 3875 O O . TYR B 1 137 ? 43.003 -4.097 53.823 1.00 34.04 ? 137 TYR B O 1 ATOM 3876 C CB . TYR B 1 137 ? 40.808 -6.372 52.863 1.00 24.94 ? 137 TYR B CB 1 ATOM 3877 C CG . TYR B 1 137 ? 39.498 -6.789 53.505 1.00 29.96 ? 137 TYR B CG 1 ATOM 3878 C CD1 . TYR B 1 137 ? 38.331 -6.039 53.331 1.00 29.87 ? 137 TYR B CD1 1 ATOM 3879 C CD2 . TYR B 1 137 ? 39.455 -7.932 54.307 1.00 33.01 ? 137 TYR B CD2 1 ATOM 3880 C CE1 . TYR B 1 137 ? 37.116 -6.443 53.895 1.00 29.20 ? 137 TYR B CE1 1 ATOM 3881 C CE2 . TYR B 1 137 ? 38.254 -8.352 54.875 1.00 29.65 ? 137 TYR B CE2 1 ATOM 3882 C CZ . TYR B 1 137 ? 37.094 -7.605 54.674 1.00 40.09 ? 137 TYR B CZ 1 ATOM 3883 O OH . TYR B 1 137 ? 35.935 -8.043 55.241 1.00 24.47 ? 137 TYR B OH 1 ATOM 3884 N N . HIS B 1 138 ? 43.178 -5.012 51.747 1.00 21.93 ? 138 HIS B N 1 ATOM 3885 C CA . HIS B 1 138 ? 44.609 -4.958 51.571 1.00 19.67 ? 138 HIS B CA 1 ATOM 3886 C C . HIS B 1 138 ? 45.249 -3.622 51.810 1.00 29.89 ? 138 HIS B C 1 ATOM 3887 O O . HIS B 1 138 ? 44.886 -2.568 51.269 1.00 21.15 ? 138 HIS B O 1 ATOM 3888 C CB . HIS B 1 138 ? 45.090 -5.528 50.215 1.00 22.94 ? 138 HIS B CB 1 ATOM 3889 C CG . HIS B 1 138 ? 46.576 -5.770 50.207 1.00 30.83 ? 138 HIS B CG 1 ATOM 3890 N ND1 . HIS B 1 138 ? 47.487 -4.719 50.031 1.00 26.00 ? 138 HIS B ND1 1 ATOM 3891 C CD2 . HIS B 1 138 ? 47.296 -6.946 50.412 1.00 18.73 ? 138 HIS B CD2 1 ATOM 3892 C CE1 . HIS B 1 138 ? 48.722 -5.261 50.083 1.00 26.08 ? 138 HIS B CE1 1 ATOM 3893 N NE2 . HIS B 1 138 ? 48.645 -6.594 50.318 1.00 23.83 ? 138 HIS B NE2 1 ATOM 3894 N N . VAL B 1 139 ? 46.285 -3.736 52.603 1.00 19.58 ? 139 VAL B N 1 ATOM 3895 C CA . VAL B 1 139 ? 47.111 -2.591 52.892 1.00 15.58 ? 139 VAL B CA 1 ATOM 3896 C C . VAL B 1 139 ? 48.544 -3.066 52.718 1.00 35.33 ? 139 VAL B C 1 ATOM 3897 O O . VAL B 1 139 ? 48.874 -4.104 53.267 1.00 30.43 ? 139 VAL B O 1 ATOM 3898 C CB . VAL B 1 139 ? 46.871 -2.021 54.287 1.00 21.33 ? 139 VAL B CB 1 ATOM 3899 C CG1 . VAL B 1 139 ? 47.759 -0.779 54.462 1.00 21.81 ? 139 VAL B CG1 1 ATOM 3900 C CG2 . VAL B 1 139 ? 45.399 -1.663 54.450 1.00 16.23 ? 139 VAL B CG2 1 ATOM 3901 N N . PRO B 1 140 ? 49.367 -2.336 51.938 1.00 28.67 ? 140 PRO B N 1 ATOM 3902 C CA . PRO B 1 140 ? 48.971 -1.105 51.283 1.00 22.20 ? 140 PRO B CA 1 ATOM 3903 C C . PRO B 1 140 ? 47.860 -1.237 50.284 1.00 23.79 ? 140 PRO B C 1 ATOM 3904 O O . PRO B 1 140 ? 47.562 -2.314 49.733 1.00 20.67 ? 140 PRO B O 1 ATOM 3905 C CB . PRO B 1 140 ? 50.213 -0.554 50.567 1.00 27.31 ? 140 PRO B CB 1 ATOM 3906 C CG . PRO B 1 140 ? 51.382 -1.472 50.886 1.00 22.86 ? 140 PRO B CG 1 ATOM 3907 C CD . PRO B 1 140 ? 50.850 -2.553 51.820 1.00 20.89 ? 140 PRO B CD 1 ATOM 3908 N N . SER B 1 141 ? 47.271 -0.084 50.033 1.00 20.38 ? 141 SER B N 1 ATOM 3909 C CA . SER B 1 141 ? 46.179 -0.049 49.108 1.00 21.42 ? 141 SER B CA 1 ATOM 3910 C C . SER B 1 141 ? 46.581 -0.175 47.653 1.00 30.10 ? 141 SER B C 1 ATOM 3911 O O . SER B 1 141 ? 47.601 0.355 47.239 1.00 27.10 ? 141 SER B O 1 ATOM 3912 C CB . SER B 1 141 ? 45.340 1.205 49.279 1.00 20.25 ? 141 SER B CB 1 ATOM 3913 O OG . SER B 1 141 ? 45.263 1.435 50.666 1.00 20.54 ? 141 SER B OG 1 ATOM 3914 N N . ARG B 1 142 ? 45.722 -0.898 46.923 1.00 18.00 ? 142 ARG B N 1 ATOM 3915 C CA . ARG B 1 142 ? 45.698 -1.111 45.509 1.00 15.45 ? 142 ARG B CA 1 ATOM 3916 C C . ARG B 1 142 ? 44.764 -0.032 44.962 1.00 20.03 ? 142 ARG B C 1 ATOM 3917 O O . ARG B 1 142 ? 43.543 -0.006 45.199 1.00 23.08 ? 142 ARG B O 1 ATOM 3918 C CB . ARG B 1 142 ? 45.239 -2.514 45.152 1.00 15.55 ? 142 ARG B CB 1 ATOM 3919 C CG . ARG B 1 142 ? 46.098 -3.559 45.878 1.00 27.14 ? 142 ARG B CG 1 ATOM 3920 C CD . ARG B 1 142 ? 45.763 -4.986 45.486 1.00 33.14 ? 142 ARG B CD 1 ATOM 3921 N NE . ARG B 1 142 ? 46.817 -5.946 45.808 1.00 75.53 ? 142 ARG B NE 1 ATOM 3922 C CZ . ARG B 1 142 ? 46.610 -7.119 46.397 1.00 25.83 ? 142 ARG B CZ 1 ATOM 3923 N NH1 . ARG B 1 142 ? 45.388 -7.536 46.774 1.00 33.47 ? 142 ARG B NH1 1 ATOM 3924 N NH2 . ARG B 1 142 ? 47.662 -7.902 46.607 1.00 33.25 ? 142 ARG B NH2 1 ATOM 3925 N N . THR B 1 143 ? 45.390 0.912 44.259 1.00 23.60 ? 143 THR B N 1 ATOM 3926 C CA . THR B 1 143 ? 44.701 2.069 43.719 1.00 17.69 ? 143 THR B CA 1 ATOM 3927 C C . THR B 1 143 ? 44.613 2.101 42.222 1.00 28.52 ? 143 THR B C 1 ATOM 3928 O O . THR B 1 143 ? 45.128 1.257 41.527 1.00 25.32 ? 143 THR B O 1 ATOM 3929 C CB . THR B 1 143 ? 45.473 3.318 44.148 1.00 16.55 ? 143 THR B CB 1 ATOM 3930 O OG1 . THR B 1 143 ? 46.797 3.257 43.612 1.00 20.92 ? 143 THR B OG1 1 ATOM 3931 C CG2 . THR B 1 143 ? 45.582 3.331 45.659 1.00 17.96 ? 143 THR B CG2 1 ATOM 3932 N N . ILE B 1 144 ? 43.957 3.133 41.734 1.00 13.58 ? 144 ILE B N 1 ATOM 3933 C CA . ILE B 1 144 ? 43.847 3.308 40.324 1.00 11.15 ? 144 ILE B CA 1 ATOM 3934 C C . ILE B 1 144 ? 45.101 4.033 39.752 1.00 30.43 ? 144 ILE B C 1 ATOM 3935 O O . ILE B 1 144 ? 45.732 3.603 38.778 1.00 33.95 ? 144 ILE B O 1 ATOM 3936 C CB . ILE B 1 144 ? 42.590 4.138 40.065 1.00 17.27 ? 144 ILE B CB 1 ATOM 3937 C CG1 . ILE B 1 144 ? 41.380 3.343 40.479 1.00 13.26 ? 144 ILE B CG1 1 ATOM 3938 C CG2 . ILE B 1 144 ? 42.462 4.493 38.588 1.00 28.14 ? 144 ILE B CG2 1 ATOM 3939 C CD1 . ILE B 1 144 ? 40.182 4.251 40.732 1.00 28.17 ? 144 ILE B CD1 1 ATOM 3940 N N . THR B 1 145 ? 45.477 5.152 40.372 1.00 20.55 ? 145 THR B N 1 ATOM 3941 C CA . THR B 1 145 ? 46.590 5.972 39.926 1.00 18.36 ? 145 THR B CA 1 ATOM 3942 C C . THR B 1 145 ? 47.910 5.622 40.586 1.00 25.64 ? 145 THR B C 1 ATOM 3943 O O . THR B 1 145 ? 48.914 6.234 40.268 1.00 30.60 ? 145 THR B O 1 ATOM 3944 C CB . THR B 1 145 ? 46.365 7.502 40.179 1.00 27.61 ? 145 THR B CB 1 ATOM 3945 O OG1 . THR B 1 145 ? 46.485 7.795 41.551 1.00 18.77 ? 145 THR B OG1 1 ATOM 3946 C CG2 . THR B 1 145 ? 44.996 7.954 39.675 1.00 18.50 ? 145 THR B CG2 1 ATOM 3947 N N . GLY B 1 146 ? 47.924 4.726 41.552 1.00 19.41 ? 146 GLY B N 1 ATOM 3948 C CA . GLY B 1 146 ? 49.173 4.374 42.210 1.00 12.68 ? 146 GLY B CA 1 ATOM 3949 C C . GLY B 1 146 ? 49.407 5.077 43.526 1.00 17.33 ? 146 GLY B C 1 ATOM 3950 O O . GLY B 1 146 ? 50.378 4.737 44.247 1.00 19.67 ? 146 GLY B O 1 ATOM 3951 N N . SER B 1 147 ? 48.535 6.038 43.862 1.00 23.81 ? 147 SER B N 1 ATOM 3952 C CA . SER B 1 147 ? 48.662 6.730 45.124 1.00 20.46 ? 147 SER B CA 1 ATOM 3953 C C . SER B 1 147 ? 47.277 7.004 45.709 1.00 17.91 ? 147 SER B C 1 ATOM 3954 O O . SER B 1 147 ? 46.330 7.467 45.017 1.00 13.50 ? 147 SER B O 1 ATOM 3955 C CB . SER B 1 147 ? 49.480 7.989 44.897 1.00 28.82 ? 147 SER B CB 1 ATOM 3956 O OG . SER B 1 147 ? 49.172 8.961 45.849 1.00 19.84 ? 147 SER B OG 1 ATOM 3957 N N . VAL B 1 148 ? 47.139 6.696 46.975 1.00 12.90 ? 148 VAL B N 1 ATOM 3958 C CA . VAL B 1 148 ? 45.848 6.923 47.616 1.00 15.18 ? 148 VAL B CA 1 ATOM 3959 C C . VAL B 1 148 ? 45.532 8.401 47.555 1.00 14.11 ? 148 VAL B C 1 ATOM 3960 O O . VAL B 1 148 ? 44.424 8.796 47.225 1.00 18.16 ? 148 VAL B O 1 ATOM 3961 C CB . VAL B 1 148 ? 45.843 6.473 49.054 1.00 17.91 ? 148 VAL B CB 1 ATOM 3962 C CG1 . VAL B 1 148 ? 44.621 6.981 49.798 1.00 21.49 ? 148 VAL B CG1 1 ATOM 3963 C CG2 . VAL B 1 148 ? 45.898 4.956 49.167 1.00 18.51 ? 148 VAL B CG2 1 ATOM 3964 N N . GLU B 1 149 ? 46.563 9.215 47.823 1.00 12.72 ? 149 GLU B N 1 ATOM 3965 C CA . GLU B 1 149 ? 46.426 10.649 47.817 1.00 10.32 ? 149 GLU B CA 1 ATOM 3966 C C . GLU B 1 149 ? 45.981 11.111 46.419 1.00 23.80 ? 149 GLU B C 1 ATOM 3967 O O . GLU B 1 149 ? 45.090 11.944 46.270 1.00 20.40 ? 149 GLU B O 1 ATOM 3968 C CB . GLU B 1 149 ? 47.754 11.289 48.265 1.00 6.31 ? 149 GLU B CB 1 ATOM 3969 C CG . GLU B 1 149 ? 47.681 12.837 48.383 1.00 10.83 ? 149 GLU B CG 1 ATOM 3970 C CD . GLU B 1 149 ? 48.867 13.540 49.046 1.00 16.14 ? 149 GLU B CD 1 ATOM 3971 O OE1 . GLU B 1 149 ? 49.630 14.324 48.471 1.00 25.14 ? 149 GLU B OE1 1 ATOM 3972 O OE2 . GLU B 1 149 ? 49.006 13.242 50.307 1.00 31.04 ? 149 GLU B OE2 1 ATOM 3973 N N . LYS B 1 150 ? 46.588 10.517 45.386 1.00 11.56 ? 150 LYS B N 1 ATOM 3974 C CA . LYS B 1 150 ? 46.272 10.838 44.028 1.00 8.29 ? 150 LYS B CA 1 ATOM 3975 C C . LYS B 1 150 ? 44.873 10.383 43.621 1.00 8.80 ? 150 LYS B C 1 ATOM 3976 O O . LYS B 1 150 ? 44.114 11.155 42.993 1.00 22.83 ? 150 LYS B O 1 ATOM 3977 C CB . LYS B 1 150 ? 47.331 10.339 43.082 1.00 13.24 ? 150 LYS B CB 1 ATOM 3978 C CG . LYS B 1 150 ? 47.291 11.064 41.764 1.00 34.04 ? 150 LYS B CG 1 ATOM 3979 C CD . LYS B 1 150 ? 48.562 10.839 40.967 1.00 25.19 ? 150 LYS B CD 1 ATOM 3980 C CE . LYS B 1 150 ? 48.601 11.486 39.585 1.00 60.81 ? 150 LYS B CE 1 ATOM 3981 N NZ . LYS B 1 150 ? 49.747 11.011 38.765 1.00 26.75 ? 150 LYS B NZ 1 ATOM 3982 N N . ASP B 1 151 ? 44.523 9.156 43.973 1.00 11.34 ? 151 ASP B N 1 ATOM 3983 C CA . ASP B 1 151 ? 43.212 8.715 43.598 1.00 9.52 ? 151 ASP B CA 1 ATOM 3984 C C . ASP B 1 151 ? 42.117 9.637 44.139 1.00 22.99 ? 151 ASP B C 1 ATOM 3985 O O . ASP B 1 151 ? 41.224 9.991 43.381 1.00 24.76 ? 151 ASP B O 1 ATOM 3986 C CB . ASP B 1 151 ? 42.978 7.321 44.088 1.00 9.14 ? 151 ASP B CB 1 ATOM 3987 C CG . ASP B 1 151 ? 43.604 6.332 43.202 1.00 27.32 ? 151 ASP B CG 1 ATOM 3988 O OD1 . ASP B 1 151 ? 44.521 6.608 42.443 1.00 18.77 ? 151 ASP B OD1 1 ATOM 3989 O OD2 . ASP B 1 151 ? 43.065 5.149 43.396 1.00 10.77 ? 151 ASP B OD2 1 ATOM 3990 N N . VAL B 1 152 ? 42.187 10.015 45.433 1.00 15.83 ? 152 VAL B N 1 ATOM 3991 C CA . VAL B 1 152 ? 41.182 10.890 46.065 1.00 18.25 ? 152 VAL B CA 1 ATOM 3992 C C . VAL B 1 152 ? 41.212 12.304 45.493 1.00 24.10 ? 152 VAL B C 1 ATOM 3993 O O . VAL B 1 152 ? 40.189 13.001 45.369 1.00 18.42 ? 152 VAL B O 1 ATOM 3994 C CB . VAL B 1 152 ? 41.354 10.937 47.583 1.00 12.40 ? 152 VAL B CB 1 ATOM 3995 C CG1 . VAL B 1 152 ? 40.276 11.713 48.316 1.00 6.87 ? 152 VAL B CG1 1 ATOM 3996 C CG2 . VAL B 1 152 ? 41.500 9.554 48.166 1.00 10.99 ? 152 VAL B CG2 1 ATOM 3997 N N . ALA B 1 153 ? 42.429 12.748 45.142 1.00 17.29 ? 153 ALA B N 1 ATOM 3998 C CA . ALA B 1 153 ? 42.475 14.088 44.590 1.00 14.12 ? 153 ALA B CA 1 ATOM 3999 C C . ALA B 1 153 ? 41.954 14.193 43.170 1.00 23.68 ? 153 ALA B C 1 ATOM 4000 O O . ALA B 1 153 ? 41.191 15.096 42.805 1.00 19.30 ? 153 ALA B O 1 ATOM 4001 C CB . ALA B 1 153 ? 43.838 14.738 44.716 1.00 15.04 ? 153 ALA B CB 1 ATOM 4002 N N . ILE B 1 154 ? 42.364 13.260 42.341 1.00 17.63 ? 154 ILE B N 1 ATOM 4003 C CA . ILE B 1 154 ? 41.976 13.389 40.981 1.00 22.51 ? 154 ILE B CA 1 ATOM 4004 C C . ILE B 1 154 ? 40.867 12.571 40.394 1.00 23.54 ? 154 ILE B C 1 ATOM 4005 O O . ILE B 1 154 ? 40.431 12.924 39.323 1.00 20.63 ? 154 ILE B O 1 ATOM 4006 C CB . ILE B 1 154 ? 43.196 13.326 40.100 1.00 34.07 ? 154 ILE B CB 1 ATOM 4007 C CG1 . ILE B 1 154 ? 43.542 11.888 39.769 1.00 24.91 ? 154 ILE B CG1 1 ATOM 4008 C CG2 . ILE B 1 154 ? 44.405 14.088 40.687 1.00 20.63 ? 154 ILE B CG2 1 ATOM 4009 C CD1 . ILE B 1 154 ? 44.596 11.970 38.674 1.00 20.71 ? 154 ILE B CD1 1 ATOM 4010 N N . ILE B 1 155 ? 40.443 11.486 41.020 1.00 27.02 ? 155 ILE B N 1 ATOM 4011 C CA . ILE B 1 155 ? 39.343 10.719 40.427 1.00 10.84 ? 155 ILE B CA 1 ATOM 4012 C C . ILE B 1 155 ? 38.099 11.279 41.000 1.00 19.81 ? 155 ILE B C 1 ATOM 4013 O O . ILE B 1 155 ? 37.886 11.229 42.218 1.00 17.05 ? 155 ILE B O 1 ATOM 4014 C CB . ILE B 1 155 ? 39.400 9.232 40.679 1.00 14.84 ? 155 ILE B CB 1 ATOM 4015 C CG1 . ILE B 1 155 ? 40.817 8.744 40.360 1.00 14.57 ? 155 ILE B CG1 1 ATOM 4016 C CG2 . ILE B 1 155 ? 38.310 8.449 39.873 1.00 11.60 ? 155 ILE B CG2 1 ATOM 4017 C CD1 . ILE B 1 155 ? 41.189 8.968 38.909 1.00 24.71 ? 155 ILE B CD1 1 ATOM 4018 N N . ASP B 1 156 ? 37.307 11.876 40.113 1.00 12.57 ? 156 ASP B N 1 ATOM 4019 C CA . ASP B 1 156 ? 36.100 12.497 40.575 1.00 8.90 ? 156 ASP B CA 1 ATOM 4020 C C . ASP B 1 156 ? 35.208 11.712 41.522 1.00 22.43 ? 156 ASP B C 1 ATOM 4021 O O . ASP B 1 156 ? 34.769 12.274 42.501 1.00 18.59 ? 156 ASP B O 1 ATOM 4022 C CB . ASP B 1 156 ? 35.277 13.194 39.479 1.00 8.43 ? 156 ASP B CB 1 ATOM 4023 C CG . ASP B 1 156 ? 34.529 12.204 38.657 1.00 33.44 ? 156 ASP B CG 1 ATOM 4024 O OD1 . ASP B 1 156 ? 34.998 11.130 38.367 1.00 30.63 ? 156 ASP B OD1 1 ATOM 4025 O OD2 . ASP B 1 156 ? 33.334 12.637 38.343 1.00 26.58 ? 156 ASP B OD2 1 ATOM 4026 N N . ARG B 1 157 ? 34.910 10.462 41.214 1.00 14.77 ? 157 ARG B N 1 ATOM 4027 C CA . ARG B 1 157 ? 34.012 9.665 42.077 1.00 21.07 ? 157 ARG B CA 1 ATOM 4028 C C . ARG B 1 157 ? 34.603 9.079 43.383 1.00 22.64 ? 157 ARG B C 1 ATOM 4029 O O . ARG B 1 157 ? 33.900 8.466 44.203 1.00 10.68 ? 157 ARG B O 1 ATOM 4030 C CB . ARG B 1 157 ? 33.359 8.566 41.248 1.00 17.95 ? 157 ARG B CB 1 ATOM 4031 C CG . ARG B 1 157 ? 32.568 9.043 40.037 1.00 24.63 ? 157 ARG B CG 1 ATOM 4032 C CD . ARG B 1 157 ? 31.880 10.406 40.199 1.00 23.18 ? 157 ARG B CD 1 ATOM 4033 N NE . ARG B 1 157 ? 30.619 10.257 40.889 1.00 30.16 ? 157 ARG B NE 1 ATOM 4034 C CZ . ARG B 1 157 ? 29.866 11.234 41.361 1.00 28.03 ? 157 ARG B CZ 1 ATOM 4035 N NH1 . ARG B 1 157 ? 30.214 12.495 41.217 1.00 34.89 ? 157 ARG B NH1 1 ATOM 4036 N NH2 . ARG B 1 157 ? 28.736 10.913 42.011 1.00 19.95 ? 157 ARG B NH2 1 ATOM 4037 N N . VAL B 1 158 ? 35.909 9.204 43.572 1.00 19.40 ? 158 VAL B N 1 ATOM 4038 C CA . VAL B 1 158 ? 36.531 8.633 44.748 1.00 10.74 ? 158 VAL B CA 1 ATOM 4039 C C . VAL B 1 158 ? 36.443 9.671 45.844 1.00 28.88 ? 158 VAL B C 1 ATOM 4040 O O . VAL B 1 158 ? 36.816 10.794 45.597 1.00 14.77 ? 158 VAL B O 1 ATOM 4041 C CB . VAL B 1 158 ? 37.989 8.265 44.464 1.00 19.53 ? 158 VAL B CB 1 ATOM 4042 C CG1 . VAL B 1 158 ? 38.709 7.964 45.764 1.00 19.92 ? 158 VAL B CG1 1 ATOM 4043 C CG2 . VAL B 1 158 ? 38.118 7.027 43.569 1.00 14.26 ? 158 VAL B CG2 1 ATOM 4044 N N . ILE B 1 159 ? 35.949 9.288 47.029 1.00 19.26 ? 159 ILE B N 1 ATOM 4045 C CA . ILE B 1 159 ? 35.814 10.195 48.164 1.00 11.15 ? 159 ILE B CA 1 ATOM 4046 C C . ILE B 1 159 ? 36.647 9.790 49.382 1.00 13.69 ? 159 ILE B C 1 ATOM 4047 O O . ILE B 1 159 ? 36.636 10.469 50.412 1.00 17.05 ? 159 ILE B O 1 ATOM 4048 C CB . ILE B 1 159 ? 34.347 10.355 48.562 1.00 17.18 ? 159 ILE B CB 1 ATOM 4049 C CG1 . ILE B 1 159 ? 33.719 9.020 48.897 1.00 16.82 ? 159 ILE B CG1 1 ATOM 4050 C CG2 . ILE B 1 159 ? 33.527 10.918 47.391 1.00 16.64 ? 159 ILE B CG2 1 ATOM 4051 C CD1 . ILE B 1 159 ? 32.312 9.227 49.459 1.00 12.07 ? 159 ILE B CD1 1 ATOM 4052 N N . GLY B 1 160 ? 37.386 8.684 49.264 1.00 20.73 ? 160 GLY B N 1 ATOM 4053 C CA . GLY B 1 160 ? 38.163 8.201 50.380 1.00 9.05 ? 160 GLY B CA 1 ATOM 4054 C C . GLY B 1 160 ? 38.690 6.816 50.158 1.00 14.22 ? 160 GLY B C 1 ATOM 4055 O O . GLY B 1 160 ? 38.715 6.279 49.032 1.00 14.67 ? 160 GLY B O 1 ATOM 4056 N N . VAL B 1 161 ? 39.159 6.240 51.247 1.00 21.46 ? 161 VAL B N 1 ATOM 4057 C CA . VAL B 1 161 ? 39.794 4.936 51.216 1.00 12.03 ? 161 VAL B CA 1 ATOM 4058 C C . VAL B 1 161 ? 39.263 3.944 52.209 1.00 14.43 ? 161 VAL B C 1 ATOM 4059 O O . VAL B 1 161 ? 38.817 4.307 53.290 1.00 19.97 ? 161 VAL B O 1 ATOM 4060 C CB . VAL B 1 161 ? 41.324 5.037 51.267 1.00 11.83 ? 161 VAL B CB 1 ATOM 4061 C CG1 . VAL B 1 161 ? 41.759 5.426 52.710 1.00 7.24 ? 161 VAL B CG1 1 ATOM 4062 C CG2 . VAL B 1 161 ? 41.993 3.711 50.828 1.00 14.97 ? 161 VAL B CG2 1 HETATM 4063 N N . KCX B 1 162 ? 39.307 2.675 51.776 1.00 12.79 ? 162 KCX B N 1 HETATM 4064 C CA . KCX B 1 162 ? 38.832 1.613 52.619 1.00 8.27 ? 162 KCX B CA 1 HETATM 4065 C CB . KCX B 1 162 ? 37.892 0.786 51.753 1.00 30.62 ? 162 KCX B CB 1 HETATM 4066 C CG . KCX B 1 162 ? 37.659 -0.630 52.253 1.00 38.69 ? 162 KCX B CG 1 HETATM 4067 C CD . KCX B 1 162 ? 36.525 -0.695 53.252 1.00 39.39 ? 162 KCX B CD 1 HETATM 4068 C CE . KCX B 1 162 ? 36.313 -2.064 53.838 1.00 41.41 ? 162 KCX B CE 1 HETATM 4069 N NZ . KCX B 1 162 ? 35.437 -2.863 52.983 1.00 52.94 ? 162 KCX B NZ 1 HETATM 4070 C C . KCX B 1 162 ? 39.993 0.744 53.045 1.00 15.24 ? 162 KCX B C 1 HETATM 4071 O O . KCX B 1 162 ? 40.949 0.615 52.285 1.00 23.38 ? 162 KCX B O 1 HETATM 4072 C CX . KCX B 1 162 ? 34.533 -3.680 53.798 1.00 37.18 ? 162 KCX B CX 1 HETATM 4073 O OQ1 . KCX B 1 162 ? 33.860 -4.526 53.061 1.00 27.69 ? 162 KCX B OQ1 1 HETATM 4074 O OQ2 . KCX B 1 162 ? 34.427 -3.575 55.015 1.00 45.72 ? 162 KCX B OQ2 1 ATOM 4075 N N . CYS B 1 163 ? 39.877 0.113 54.220 1.00 16.96 ? 163 CYS B N 1 ATOM 4076 C CA . CYS B 1 163 ? 40.874 -0.831 54.700 1.00 15.68 ? 163 CYS B CA 1 ATOM 4077 C C . CYS B 1 163 ? 40.342 -1.892 55.694 1.00 21.42 ? 163 CYS B C 1 ATOM 4078 O O . CYS B 1 163 ? 39.228 -1.822 56.201 1.00 28.26 ? 163 CYS B O 1 ATOM 4079 C CB . CYS B 1 163 ? 42.128 -0.182 55.194 1.00 22.35 ? 163 CYS B CB 1 ATOM 4080 S SG . CYS B 1 163 ? 41.834 0.405 56.857 1.00 26.03 ? 163 CYS B SG 1 ATOM 4081 N N . ALA B 1 164 ? 41.124 -2.942 55.952 1.00 15.18 ? 164 ALA B N 1 ATOM 4082 C CA . ALA B 1 164 ? 40.689 -3.965 56.936 1.00 12.48 ? 164 ALA B CA 1 ATOM 4083 C C . ALA B 1 164 ? 41.624 -4.044 58.139 1.00 25.02 ? 164 ALA B C 1 ATOM 4084 O O . ALA B 1 164 ? 42.811 -4.150 57.959 1.00 25.56 ? 164 ALA B O 1 ATOM 4085 C CB . ALA B 1 164 ? 40.574 -5.359 56.366 1.00 12.00 ? 164 ALA B CB 1 ATOM 4086 N N . ILE B 1 165 ? 41.089 -3.994 59.366 1.00 31.08 ? 165 ILE B N 1 ATOM 4087 C CA . ILE B 1 165 ? 41.900 -4.115 60.562 1.00 26.68 ? 165 ILE B CA 1 ATOM 4088 C C . ILE B 1 165 ? 41.208 -5.131 61.463 1.00 31.39 ? 165 ILE B C 1 ATOM 4089 O O . ILE B 1 165 ? 40.021 -5.449 61.259 1.00 24.89 ? 165 ILE B O 1 ATOM 4090 C CB . ILE B 1 165 ? 42.178 -2.790 61.325 1.00 24.88 ? 165 ILE B CB 1 ATOM 4091 C CG1 . ILE B 1 165 ? 40.886 -2.052 61.670 1.00 26.62 ? 165 ILE B CG1 1 ATOM 4092 C CG2 . ILE B 1 165 ? 43.160 -1.865 60.589 1.00 16.09 ? 165 ILE B CG2 1 ATOM 4093 C CD1 . ILE B 1 165 ? 41.075 -0.975 62.735 1.00 17.23 ? 165 ILE B CD1 1 ATOM 4094 N N . SER B 1 166 ? 41.951 -5.615 62.455 1.00 20.19 ? 166 SER B N 1 ATOM 4095 C CA . SER B 1 166 ? 41.416 -6.554 63.427 1.00 22.10 ? 166 SER B CA 1 ATOM 4096 C C . SER B 1 166 ? 40.537 -7.616 62.819 1.00 34.69 ? 166 SER B C 1 ATOM 4097 O O . SER B 1 166 ? 39.440 -7.866 63.310 1.00 40.15 ? 166 SER B O 1 ATOM 4098 C CB . SER B 1 166 ? 40.659 -5.804 64.507 1.00 30.89 ? 166 SER B CB 1 ATOM 4099 O OG . SER B 1 166 ? 41.534 -4.771 64.931 1.00 23.06 ? 166 SER B OG 1 ATOM 4100 N N . ASP B 1 167 ? 41.060 -8.218 61.769 1.00 21.50 ? 167 ASP B N 1 ATOM 4101 C CA . ASP B 1 167 ? 40.394 -9.263 61.042 1.00 30.25 ? 167 ASP B CA 1 ATOM 4102 C C . ASP B 1 167 ? 41.396 -10.326 60.529 1.00 39.41 ? 167 ASP B C 1 ATOM 4103 O O . ASP B 1 167 ? 42.502 -10.022 60.062 1.00 25.76 ? 167 ASP B O 1 ATOM 4104 C CB . ASP B 1 167 ? 39.519 -8.661 59.911 1.00 29.10 ? 167 ASP B CB 1 ATOM 4105 C CG . ASP B 1 167 ? 38.744 -9.712 59.149 1.00 21.29 ? 167 ASP B CG 1 ATOM 4106 O OD1 . ASP B 1 167 ? 39.281 -10.582 58.487 1.00 33.11 ? 167 ASP B OD1 1 ATOM 4107 O OD2 . ASP B 1 167 ? 37.451 -9.592 59.317 1.00 21.39 ? 167 ASP B OD2 1 ATOM 4108 N N . HIS B 1 168 ? 41.004 -11.590 60.644 1.00 23.41 ? 168 HIS B N 1 ATOM 4109 C CA . HIS B 1 168 ? 41.854 -12.694 60.216 1.00 28.34 ? 168 HIS B CA 1 ATOM 4110 C C . HIS B 1 168 ? 42.051 -12.656 58.693 1.00 41.82 ? 168 HIS B C 1 ATOM 4111 O O . HIS B 1 168 ? 42.720 -13.507 58.111 1.00 33.32 ? 168 HIS B O 1 ATOM 4112 C CB . HIS B 1 168 ? 41.333 -14.082 60.683 1.00 20.36 ? 168 HIS B CB 1 ATOM 4113 C CG . HIS B 1 168 ? 40.075 -14.388 59.937 1.00 29.62 ? 168 HIS B CG 1 ATOM 4114 N ND1 . HIS B 1 168 ? 38.830 -14.217 60.508 1.00 38.50 ? 168 HIS B ND1 1 ATOM 4115 C CD2 . HIS B 1 168 ? 39.892 -14.785 58.657 1.00 29.93 ? 168 HIS B CD2 1 ATOM 4116 C CE1 . HIS B 1 168 ? 37.934 -14.526 59.580 1.00 32.25 ? 168 HIS B CE1 1 ATOM 4117 N NE2 . HIS B 1 168 ? 38.545 -14.860 58.448 1.00 27.07 ? 168 HIS B NE2 1 ATOM 4118 N N . ARG B 1 169 ? 41.430 -11.676 58.028 1.00 21.66 ? 169 ARG B N 1 ATOM 4119 C CA . ARG B 1 169 ? 41.577 -11.546 56.572 1.00 16.28 ? 169 ARG B CA 1 ATOM 4120 C C . ARG B 1 169 ? 42.311 -10.244 56.197 1.00 30.34 ? 169 ARG B C 1 ATOM 4121 O O . ARG B 1 169 ? 42.365 -9.794 55.046 1.00 23.86 ? 169 ARG B O 1 ATOM 4122 C CB . ARG B 1 169 ? 40.222 -11.489 55.940 1.00 13.24 ? 169 ARG B CB 1 ATOM 4123 C CG . ARG B 1 169 ? 39.450 -12.811 56.068 1.00 23.03 ? 169 ARG B CG 1 ATOM 4124 C CD . ARG B 1 169 ? 37.982 -12.539 55.737 1.00 19.94 ? 169 ARG B CD 1 ATOM 4125 N NE . ARG B 1 169 ? 37.446 -11.596 56.723 1.00 54.23 ? 169 ARG B NE 1 ATOM 4126 C CZ . ARG B 1 169 ? 36.169 -11.236 56.822 1.00 31.41 ? 169 ARG B CZ 1 ATOM 4127 N NH1 . ARG B 1 169 ? 35.238 -11.686 55.982 1.00 37.50 ? 169 ARG B NH1 1 ATOM 4128 N NH2 . ARG B 1 169 ? 35.824 -10.359 57.756 1.00 43.24 ? 169 ARG B NH2 1 ATOM 4129 N N . SER B 1 170 ? 42.890 -9.610 57.196 1.00 13.25 ? 170 SER B N 1 ATOM 4130 C CA . SER B 1 170 ? 43.596 -8.358 56.964 1.00 22.59 ? 170 SER B CA 1 ATOM 4131 C C . SER B 1 170 ? 44.960 -8.645 56.375 1.00 27.28 ? 170 SER B C 1 ATOM 4132 O O . SER B 1 170 ? 45.393 -9.782 56.225 1.00 23.31 ? 170 SER B O 1 ATOM 4133 C CB . SER B 1 170 ? 43.787 -7.620 58.275 1.00 16.27 ? 170 SER B CB 1 ATOM 4134 O OG . SER B 1 170 ? 44.913 -8.171 58.936 1.00 25.34 ? 170 SER B OG 1 ATOM 4135 N N . ALA B 1 171 ? 45.689 -7.606 56.075 1.00 35.41 ? 171 ALA B N 1 ATOM 4136 C CA . ALA B 1 171 ? 47.004 -7.789 55.498 1.00 31.00 ? 171 ALA B CA 1 ATOM 4137 C C . ALA B 1 171 ? 48.080 -7.587 56.530 1.00 26.68 ? 171 ALA B C 1 ATOM 4138 O O . ALA B 1 171 ? 49.204 -7.331 56.156 1.00 17.75 ? 171 ALA B O 1 ATOM 4139 C CB . ALA B 1 171 ? 47.212 -6.743 54.405 1.00 27.24 ? 171 ALA B CB 1 ATOM 4140 N N . ALA B 1 172 ? 47.708 -7.640 57.805 1.00 26.49 ? 172 ALA B N 1 ATOM 4141 C CA . ALA B 1 172 ? 48.679 -7.435 58.889 1.00 28.64 ? 172 ALA B CA 1 ATOM 4142 C C . ALA B 1 172 ? 49.406 -6.077 58.823 1.00 33.28 ? 172 ALA B C 1 ATOM 4143 O O . ALA B 1 172 ? 50.621 -5.995 59.053 1.00 40.72 ? 172 ALA B O 1 ATOM 4144 C CB . ALA B 1 172 ? 49.641 -8.622 58.883 1.00 18.02 ? 172 ALA B CB 1 ATOM 4145 N N . PRO B 1 173 ? 48.661 -4.998 58.542 1.00 23.43 ? 173 PRO B N 1 ATOM 4146 C CA . PRO B 1 173 ? 49.250 -3.661 58.445 1.00 30.09 ? 173 PRO B CA 1 ATOM 4147 C C . PRO B 1 173 ? 49.796 -3.157 59.768 1.00 38.11 ? 173 PRO B C 1 ATOM 4148 O O . PRO B 1 173 ? 49.258 -3.495 60.814 1.00 21.83 ? 173 PRO B O 1 ATOM 4149 C CB . PRO B 1 173 ? 48.082 -2.727 58.098 1.00 28.47 ? 173 PRO B CB 1 ATOM 4150 C CG . PRO B 1 173 ? 46.823 -3.460 58.581 1.00 31.51 ? 173 PRO B CG 1 ATOM 4151 C CD . PRO B 1 173 ? 47.160 -4.940 58.518 1.00 20.97 ? 173 PRO B CD 1 ATOM 4152 N N . ASP B 1 174 ? 50.866 -2.356 59.702 1.00 33.74 ? 174 ASP B N 1 ATOM 4153 C CA . ASP B 1 174 ? 51.445 -1.750 60.885 1.00 23.63 ? 174 ASP B CA 1 ATOM 4154 C C . ASP B 1 174 ? 50.897 -0.332 61.007 1.00 41.40 ? 174 ASP B C 1 ATOM 4155 O O . ASP B 1 174 ? 50.140 0.165 60.150 1.00 20.78 ? 174 ASP B O 1 ATOM 4156 C CB . ASP B 1 174 ? 52.989 -1.783 60.957 1.00 23.15 ? 174 ASP B CB 1 ATOM 4157 C CG . ASP B 1 174 ? 53.595 -1.052 59.808 1.00 31.39 ? 174 ASP B CG 1 ATOM 4158 O OD1 . ASP B 1 174 ? 52.933 -0.546 58.933 1.00 39.70 ? 174 ASP B OD1 1 ATOM 4159 O OD2 . ASP B 1 174 ? 54.897 -0.972 59.886 1.00 52.13 ? 174 ASP B OD2 1 ATOM 4160 N N . VAL B 1 175 ? 51.268 0.330 62.079 1.00 22.97 ? 175 VAL B N 1 ATOM 4161 C CA . VAL B 1 175 ? 50.712 1.625 62.258 1.00 17.24 ? 175 VAL B CA 1 ATOM 4162 C C . VAL B 1 175 ? 51.175 2.616 61.228 1.00 20.31 ? 175 VAL B C 1 ATOM 4163 O O . VAL B 1 175 ? 50.361 3.437 60.785 1.00 17.18 ? 175 VAL B O 1 ATOM 4164 C CB . VAL B 1 175 ? 50.722 2.074 63.718 1.00 37.06 ? 175 VAL B CB 1 ATOM 4165 C CG1 . VAL B 1 175 ? 52.168 2.113 64.179 1.00 49.27 ? 175 VAL B CG1 1 ATOM 4166 C CG2 . VAL B 1 175 ? 50.050 3.427 63.965 1.00 35.31 ? 175 VAL B CG2 1 ATOM 4167 N N . TYR B 1 176 ? 52.465 2.538 60.833 1.00 19.00 ? 176 TYR B N 1 ATOM 4168 C CA . TYR B 1 176 ? 52.948 3.489 59.842 1.00 21.67 ? 176 TYR B CA 1 ATOM 4169 C C . TYR B 1 176 ? 52.093 3.416 58.594 1.00 18.73 ? 176 TYR B C 1 ATOM 4170 O O . TYR B 1 176 ? 51.576 4.406 58.070 1.00 20.62 ? 176 TYR B O 1 ATOM 4171 C CB . TYR B 1 176 ? 54.444 3.374 59.482 1.00 30.64 ? 176 TYR B CB 1 ATOM 4172 C CG . TYR B 1 176 ? 54.769 4.266 58.275 1.00 42.86 ? 176 TYR B CG 1 ATOM 4173 C CD1 . TYR B 1 176 ? 54.615 5.653 58.373 1.00 45.36 ? 176 TYR B CD1 1 ATOM 4174 C CD2 . TYR B 1 176 ? 55.141 3.728 57.038 1.00 40.06 ? 176 TYR B CD2 1 ATOM 4175 C CE1 . TYR B 1 176 ? 54.852 6.507 57.293 1.00 39.25 ? 176 TYR B CE1 1 ATOM 4176 C CE2 . TYR B 1 176 ? 55.410 4.565 55.954 1.00 47.49 ? 176 TYR B CE2 1 ATOM 4177 C CZ . TYR B 1 176 ? 55.262 5.949 56.085 1.00 40.64 ? 176 TYR B CZ 1 ATOM 4178 O OH . TYR B 1 176 ? 55.504 6.785 55.040 1.00 48.79 ? 176 TYR B OH 1 ATOM 4179 N N . HIS B 1 177 ? 51.910 2.192 58.137 1.00 22.82 ? 177 HIS B N 1 ATOM 4180 C CA . HIS B 1 177 ? 51.103 1.959 56.967 1.00 35.59 ? 177 HIS B CA 1 ATOM 4181 C C . HIS B 1 177 ? 49.707 2.517 57.035 1.00 23.59 ? 177 HIS B C 1 ATOM 4182 O O . HIS B 1 177 ? 49.249 3.199 56.127 1.00 18.48 ? 177 HIS B O 1 ATOM 4183 C CB . HIS B 1 177 ? 51.134 0.503 56.546 1.00 43.72 ? 177 HIS B CB 1 ATOM 4184 C CG . HIS B 1 177 ? 52.421 0.286 55.830 1.00 42.02 ? 177 HIS B CG 1 ATOM 4185 N ND1 . HIS B 1 177 ? 53.421 -0.490 56.367 1.00 39.36 ? 177 HIS B ND1 1 ATOM 4186 C CD2 . HIS B 1 177 ? 52.854 0.791 54.639 1.00 46.14 ? 177 HIS B CD2 1 ATOM 4187 C CE1 . HIS B 1 177 ? 54.417 -0.458 55.487 1.00 39.75 ? 177 HIS B CE1 1 ATOM 4188 N NE2 . HIS B 1 177 ? 54.107 0.303 54.440 1.00 40.08 ? 177 HIS B NE2 1 ATOM 4189 N N . LEU B 1 178 ? 49.039 2.260 58.130 1.00 23.95 ? 178 LEU B N 1 ATOM 4190 C CA . LEU B 1 178 ? 47.707 2.810 58.333 1.00 17.36 ? 178 LEU B CA 1 ATOM 4191 C C . LEU B 1 178 ? 47.708 4.338 58.355 1.00 23.50 ? 178 LEU B C 1 ATOM 4192 O O . LEU B 1 178 ? 46.918 4.984 57.637 1.00 26.25 ? 178 LEU B O 1 ATOM 4193 C CB . LEU B 1 178 ? 47.161 2.328 59.677 1.00 19.61 ? 178 LEU B CB 1 ATOM 4194 C CG . LEU B 1 178 ? 46.729 0.893 59.616 1.00 39.67 ? 178 LEU B CG 1 ATOM 4195 C CD1 . LEU B 1 178 ? 46.110 0.531 60.955 1.00 53.02 ? 178 LEU B CD1 1 ATOM 4196 C CD2 . LEU B 1 178 ? 45.702 0.761 58.502 1.00 29.77 ? 178 LEU B CD2 1 ATOM 4197 N N . ALA B 1 179 ? 48.586 4.943 59.208 1.00 19.85 ? 179 ALA B N 1 ATOM 4198 C CA . ALA B 1 179 ? 48.687 6.411 59.324 1.00 11.90 ? 179 ALA B CA 1 ATOM 4199 C C . ALA B 1 179 ? 48.916 7.126 58.005 1.00 23.04 ? 179 ALA B C 1 ATOM 4200 O O . ALA B 1 179 ? 48.273 8.123 57.644 1.00 22.26 ? 179 ALA B O 1 ATOM 4201 C CB . ALA B 1 179 ? 49.901 6.740 60.178 1.00 22.04 ? 179 ALA B CB 1 ATOM 4202 N N . ASN B 1 180 ? 49.910 6.615 57.294 1.00 15.93 ? 180 ASN B N 1 ATOM 4203 C CA . ASN B 1 180 ? 50.223 7.192 56.040 1.00 18.42 ? 180 ASN B CA 1 ATOM 4204 C C . ASN B 1 180 ? 49.008 7.131 55.050 1.00 31.67 ? 180 ASN B C 1 ATOM 4205 O O . ASN B 1 180 ? 48.686 8.085 54.315 1.00 20.27 ? 180 ASN B O 1 ATOM 4206 C CB . ASN B 1 180 ? 51.547 6.584 55.479 1.00 11.20 ? 180 ASN B CB 1 ATOM 4207 C CG . ASN B 1 180 ? 51.707 6.986 53.997 1.00 61.65 ? 180 ASN B CG 1 ATOM 4208 O OD1 . ASN B 1 180 ? 51.889 8.178 53.647 1.00 28.77 ? 180 ASN B OD1 1 ATOM 4209 N ND2 . ASN B 1 180 ? 51.535 6.018 53.116 1.00 22.08 ? 180 ASN B ND2 1 ATOM 4210 N N . MET B 1 181 ? 48.325 5.987 55.014 1.00 10.41 ? 181 MET B N 1 ATOM 4211 C CA . MET B 1 181 ? 47.228 5.783 54.124 1.00 9.56 ? 181 MET B CA 1 ATOM 4212 C C . MET B 1 181 ? 46.067 6.745 54.455 1.00 24.57 ? 181 MET B C 1 ATOM 4213 O O . MET B 1 181 ? 45.488 7.405 53.583 1.00 17.43 ? 181 MET B O 1 ATOM 4214 C CB . MET B 1 181 ? 46.829 4.298 54.220 1.00 15.57 ? 181 MET B CB 1 ATOM 4215 C CG . MET B 1 181 ? 45.454 4.072 53.609 1.00 19.16 ? 181 MET B CG 1 ATOM 4216 S SD . MET B 1 181 ? 44.676 2.518 54.086 1.00 24.01 ? 181 MET B SD 1 ATOM 4217 C CE . MET B 1 181 ? 44.047 3.187 55.642 1.00 24.13 ? 181 MET B CE 1 ATOM 4218 N N . ALA B 1 182 ? 45.755 6.902 55.751 1.00 20.31 ? 182 ALA B N 1 ATOM 4219 C CA . ALA B 1 182 ? 44.704 7.820 56.199 1.00 20.29 ? 182 ALA B CA 1 ATOM 4220 C C . ALA B 1 182 ? 45.059 9.284 55.977 1.00 25.94 ? 182 ALA B C 1 ATOM 4221 O O . ALA B 1 182 ? 44.204 10.151 55.673 1.00 24.45 ? 182 ALA B O 1 ATOM 4222 C CB . ALA B 1 182 ? 44.458 7.644 57.686 1.00 22.37 ? 182 ALA B CB 1 ATOM 4223 N N . ALA B 1 183 ? 46.348 9.558 56.153 1.00 14.61 ? 183 ALA B N 1 ATOM 4224 C CA . ALA B 1 183 ? 46.854 10.910 55.972 1.00 18.28 ? 183 ALA B CA 1 ATOM 4225 C C . ALA B 1 183 ? 46.805 11.289 54.497 1.00 19.85 ? 183 ALA B C 1 ATOM 4226 O O . ALA B 1 183 ? 46.467 12.433 54.132 1.00 11.66 ? 183 ALA B O 1 ATOM 4227 C CB . ALA B 1 183 ? 48.229 11.024 56.609 1.00 16.80 ? 183 ALA B CB 1 ATOM 4228 N N . GLU B 1 184 ? 47.066 10.289 53.654 1.00 13.70 ? 184 GLU B N 1 ATOM 4229 C CA . GLU B 1 184 ? 46.964 10.529 52.229 1.00 19.34 ? 184 GLU B CA 1 ATOM 4230 C C . GLU B 1 184 ? 45.508 10.798 51.821 1.00 18.95 ? 184 GLU B C 1 ATOM 4231 O O . GLU B 1 184 ? 45.161 11.645 51.034 1.00 13.51 ? 184 GLU B O 1 ATOM 4232 C CB . GLU B 1 184 ? 47.462 9.286 51.506 1.00 15.91 ? 184 GLU B CB 1 ATOM 4233 C CG . GLU B 1 184 ? 48.980 9.276 51.528 1.00 14.85 ? 184 GLU B CG 1 ATOM 4234 C CD . GLU B 1 184 ? 49.543 8.720 50.274 1.00 22.06 ? 184 GLU B CD 1 ATOM 4235 O OE1 . GLU B 1 184 ? 48.911 8.067 49.462 1.00 30.02 ? 184 GLU B OE1 1 ATOM 4236 O OE2 . GLU B 1 184 ? 50.783 9.061 50.120 1.00 30.82 ? 184 GLU B OE2 1 ATOM 4237 N N . SER B 1 185 ? 44.601 10.046 52.375 1.00 20.72 ? 185 SER B N 1 ATOM 4238 C CA . SER B 1 185 ? 43.212 10.241 52.028 1.00 23.64 ? 185 SER B CA 1 ATOM 4239 C C . SER B 1 185 ? 42.723 11.645 52.468 1.00 22.38 ? 185 SER B C 1 ATOM 4240 O O . SER B 1 185 ? 41.972 12.379 51.770 1.00 20.72 ? 185 SER B O 1 ATOM 4241 C CB . SER B 1 185 ? 42.408 9.040 52.550 1.00 17.27 ? 185 SER B CB 1 ATOM 4242 O OG . SER B 1 185 ? 41.050 9.096 52.156 1.00 13.58 ? 185 SER B OG 1 ATOM 4243 N N . ARG B 1 186 ? 43.170 12.020 53.654 1.00 19.43 ? 186 ARG B N 1 ATOM 4244 C CA . ARG B 1 186 ? 42.850 13.313 54.217 1.00 14.35 ? 186 ARG B CA 1 ATOM 4245 C C . ARG B 1 186 ? 43.257 14.470 53.283 1.00 16.23 ? 186 ARG B C 1 ATOM 4246 O O . ARG B 1 186 ? 42.435 15.301 52.854 1.00 14.82 ? 186 ARG B O 1 ATOM 4247 C CB . ARG B 1 186 ? 43.374 13.455 55.642 1.00 17.41 ? 186 ARG B CB 1 ATOM 4248 C CG . ARG B 1 186 ? 42.817 14.694 56.379 1.00 28.10 ? 186 ARG B CG 1 ATOM 4249 C CD . ARG B 1 186 ? 43.620 15.976 56.075 1.00 18.96 ? 186 ARG B CD 1 ATOM 4250 N NE . ARG B 1 186 ? 43.408 17.111 56.999 1.00 22.57 ? 186 ARG B NE 1 ATOM 4251 C CZ . ARG B 1 186 ? 42.257 17.756 57.169 1.00 17.10 ? 186 ARG B CZ 1 ATOM 4252 N NH1 . ARG B 1 186 ? 41.147 17.446 56.517 1.00 31.60 ? 186 ARG B NH1 1 ATOM 4253 N NH2 . ARG B 1 186 ? 42.196 18.746 58.038 1.00 27.26 ? 186 ARG B NH2 1 ATOM 4254 N N . VAL B 1 187 ? 44.539 14.468 52.934 1.00 7.45 ? 187 VAL B N 1 ATOM 4255 C CA . VAL B 1 187 ? 45.125 15.451 52.037 1.00 13.44 ? 187 VAL B CA 1 ATOM 4256 C C . VAL B 1 187 ? 44.484 15.488 50.631 1.00 15.18 ? 187 VAL B C 1 ATOM 4257 O O . VAL B 1 187 ? 44.175 16.559 50.104 1.00 20.11 ? 187 VAL B O 1 ATOM 4258 C CB . VAL B 1 187 ? 46.648 15.420 51.998 1.00 21.43 ? 187 VAL B CB 1 ATOM 4259 C CG1 . VAL B 1 187 ? 47.154 16.484 50.998 1.00 18.82 ? 187 VAL B CG1 1 ATOM 4260 C CG2 . VAL B 1 187 ? 47.195 15.704 53.406 1.00 17.29 ? 187 VAL B CG2 1 ATOM 4261 N N . GLY B 1 188 ? 44.274 14.298 50.048 1.00 14.80 ? 188 GLY B N 1 ATOM 4262 C CA . GLY B 1 188 ? 43.636 14.153 48.758 1.00 9.76 ? 188 GLY B CA 1 ATOM 4263 C C . GLY B 1 188 ? 42.243 14.752 48.754 1.00 14.93 ? 188 GLY B C 1 ATOM 4264 O O . GLY B 1 188 ? 41.831 15.393 47.790 1.00 20.44 ? 188 GLY B O 1 ATOM 4265 N N . GLY B 1 189 ? 41.532 14.544 49.875 1.00 15.88 ? 189 GLY B N 1 ATOM 4266 C CA . GLY B 1 189 ? 40.199 15.103 50.057 1.00 4.29 ? 189 GLY B CA 1 ATOM 4267 C C . GLY B 1 189 ? 40.228 16.621 50.027 1.00 14.68 ? 189 GLY B C 1 ATOM 4268 O O . GLY B 1 189 ? 39.394 17.257 49.382 1.00 15.84 ? 189 GLY B O 1 ATOM 4269 N N . LEU B 1 190 ? 41.200 17.239 50.698 1.00 12.67 ? 190 LEU B N 1 ATOM 4270 C CA . LEU B 1 190 ? 41.241 18.713 50.670 1.00 13.59 ? 190 LEU B CA 1 ATOM 4271 C C . LEU B 1 190 ? 41.537 19.214 49.252 1.00 27.97 ? 190 LEU B C 1 ATOM 4272 O O . LEU B 1 190 ? 40.954 20.201 48.789 1.00 26.04 ? 190 LEU B O 1 ATOM 4273 C CB . LEU B 1 190 ? 42.309 19.344 51.565 1.00 12.08 ? 190 LEU B CB 1 ATOM 4274 C CG . LEU B 1 190 ? 42.354 18.891 53.032 1.00 26.17 ? 190 LEU B CG 1 ATOM 4275 C CD1 . LEU B 1 190 ? 43.722 19.313 53.587 1.00 15.31 ? 190 LEU B CD1 1 ATOM 4276 C CD2 . LEU B 1 190 ? 41.293 19.624 53.860 1.00 24.30 ? 190 LEU B CD2 1 ATOM 4277 N N . LEU B 1 191 ? 42.472 18.562 48.587 1.00 16.24 ? 191 LEU B N 1 ATOM 4278 C CA . LEU B 1 191 ? 42.782 18.995 47.243 1.00 16.25 ? 191 LEU B CA 1 ATOM 4279 C C . LEU B 1 191 ? 41.621 18.780 46.286 1.00 24.54 ? 191 LEU B C 1 ATOM 4280 O O . LEU B 1 191 ? 41.360 19.626 45.432 1.00 24.08 ? 191 LEU B O 1 ATOM 4281 C CB . LEU B 1 191 ? 44.008 18.278 46.680 1.00 17.65 ? 191 LEU B CB 1 ATOM 4282 C CG . LEU B 1 191 ? 45.250 18.424 47.563 1.00 29.57 ? 191 LEU B CG 1 ATOM 4283 C CD1 . LEU B 1 191 ? 46.476 17.851 46.828 1.00 11.64 ? 191 LEU B CD1 1 ATOM 4284 C CD2 . LEU B 1 191 ? 45.451 19.892 47.956 1.00 24.54 ? 191 LEU B CD2 1 ATOM 4285 N N . GLY B 1 192 ? 40.953 17.617 46.389 1.00 20.06 ? 192 GLY B N 1 ATOM 4286 C CA . GLY B 1 192 ? 39.877 17.317 45.447 1.00 15.24 ? 192 GLY B CA 1 ATOM 4287 C C . GLY B 1 192 ? 38.519 17.781 45.937 1.00 28.73 ? 192 GLY B C 1 ATOM 4288 O O . GLY B 1 192 ? 37.536 17.674 45.220 1.00 14.84 ? 192 GLY B O 1 ATOM 4289 N N . GLY B 1 193 ? 38.430 18.258 47.172 1.00 30.40 ? 193 GLY B N 1 ATOM 4290 C CA . GLY B 1 193 ? 37.155 18.680 47.663 1.00 18.65 ? 193 GLY B CA 1 ATOM 4291 C C . GLY B 1 193 ? 36.312 17.486 48.043 1.00 25.20 ? 193 GLY B C 1 ATOM 4292 O O . GLY B 1 193 ? 35.128 17.433 47.767 1.00 28.75 ? 193 GLY B O 1 ATOM 4293 N N . LYS B 1 194 ? 36.922 16.512 48.674 1.00 22.70 ? 194 LYS B N 1 ATOM 4294 C CA . LYS B 1 194 ? 36.194 15.324 49.054 1.00 16.34 ? 194 LYS B CA 1 ATOM 4295 C C . LYS B 1 194 ? 36.271 15.162 50.569 1.00 13.66 ? 194 LYS B C 1 ATOM 4296 O O . LYS B 1 194 ? 37.117 15.768 51.215 1.00 22.24 ? 194 LYS B O 1 ATOM 4297 C CB . LYS B 1 194 ? 36.674 14.022 48.337 1.00 6.99 ? 194 LYS B CB 1 ATOM 4298 C CG . LYS B 1 194 ? 37.393 14.161 47.000 1.00 13.13 ? 194 LYS B CG 1 ATOM 4299 C CD . LYS B 1 194 ? 36.393 14.051 45.877 1.00 7.30 ? 194 LYS B CD 1 ATOM 4300 C CE . LYS B 1 194 ? 37.039 14.112 44.515 1.00 16.39 ? 194 LYS B CE 1 ATOM 4301 N NZ . LYS B 1 194 ? 37.867 12.913 44.269 1.00 19.45 ? 194 LYS B NZ 1 ATOM 4302 N N . PRO B 1 195 ? 35.399 14.338 51.152 1.00 11.85 ? 195 PRO B N 1 ATOM 4303 C CA . PRO B 1 195 ? 35.492 14.163 52.577 1.00 8.92 ? 195 PRO B CA 1 ATOM 4304 C C . PRO B 1 195 ? 36.873 13.636 52.985 1.00 21.59 ? 195 PRO B C 1 ATOM 4305 O O . PRO B 1 195 ? 37.427 14.090 53.982 1.00 21.40 ? 195 PRO B O 1 ATOM 4306 C CB . PRO B 1 195 ? 34.333 13.255 52.998 1.00 13.03 ? 195 PRO B CB 1 ATOM 4307 C CG . PRO B 1 195 ? 33.624 12.810 51.737 1.00 20.23 ? 195 PRO B CG 1 ATOM 4308 C CD . PRO B 1 195 ? 34.121 13.771 50.669 1.00 16.64 ? 195 PRO B CD 1 ATOM 4309 N N . GLY B 1 196 ? 37.468 12.722 52.162 1.00 15.77 ? 196 GLY B N 1 ATOM 4310 C CA . GLY B 1 196 ? 38.799 12.182 52.456 1.00 11.61 ? 196 GLY B CA 1 ATOM 4311 C C . GLY B 1 196 ? 38.829 11.338 53.720 1.00 19.71 ? 196 GLY B C 1 ATOM 4312 O O . GLY B 1 196 ? 39.670 11.466 54.608 1.00 13.10 ? 196 GLY B O 1 ATOM 4313 N N . VAL B 1 197 ? 37.843 10.465 53.760 1.00 11.29 ? 197 VAL B N 1 ATOM 4314 C CA . VAL B 1 197 ? 37.663 9.608 54.882 1.00 19.84 ? 197 VAL B CA 1 ATOM 4315 C C . VAL B 1 197 ? 38.411 8.333 54.740 1.00 22.55 ? 197 VAL B C 1 ATOM 4316 O O . VAL B 1 197 ? 38.869 7.985 53.640 1.00 18.42 ? 197 VAL B O 1 ATOM 4317 C CB . VAL B 1 197 ? 36.186 9.362 55.149 1.00 20.37 ? 197 VAL B CB 1 ATOM 4318 C CG1 . VAL B 1 197 ? 35.506 10.700 55.437 1.00 24.02 ? 197 VAL B CG1 1 ATOM 4319 C CG2 . VAL B 1 197 ? 35.494 8.607 53.990 1.00 12.98 ? 197 VAL B CG2 1 ATOM 4320 N N . THR B 1 198 ? 38.535 7.660 55.875 1.00 17.09 ? 198 THR B N 1 ATOM 4321 C CA . THR B 1 198 ? 39.201 6.393 55.891 1.00 22.63 ? 198 THR B CA 1 ATOM 4322 C C . THR B 1 198 ? 38.234 5.464 56.577 1.00 23.60 ? 198 THR B C 1 ATOM 4323 O O . THR B 1 198 ? 37.837 5.689 57.712 1.00 18.99 ? 198 THR B O 1 ATOM 4324 C CB . THR B 1 198 ? 40.565 6.415 56.604 1.00 21.81 ? 198 THR B CB 1 ATOM 4325 O OG1 . THR B 1 198 ? 41.465 7.358 56.028 1.00 16.78 ? 198 THR B OG1 1 ATOM 4326 C CG2 . THR B 1 198 ? 41.166 5.014 56.481 1.00 11.04 ? 198 THR B CG2 1 ATOM 4327 N N . VAL B 1 199 ? 37.830 4.433 55.874 1.00 14.43 ? 199 VAL B N 1 ATOM 4328 C CA . VAL B 1 199 ? 36.843 3.510 56.391 1.00 20.07 ? 199 VAL B CA 1 ATOM 4329 C C . VAL B 1 199 ? 37.510 2.238 56.814 1.00 27.88 ? 199 VAL B C 1 ATOM 4330 O O . VAL B 1 199 ? 38.234 1.635 56.014 1.00 23.48 ? 199 VAL B O 1 ATOM 4331 C CB . VAL B 1 199 ? 35.767 3.235 55.342 1.00 11.14 ? 199 VAL B CB 1 ATOM 4332 C CG1 . VAL B 1 199 ? 34.678 2.345 55.937 1.00 16.11 ? 199 VAL B CG1 1 ATOM 4333 C CG2 . VAL B 1 199 ? 35.165 4.551 54.844 1.00 14.13 ? 199 VAL B CG2 1 ATOM 4334 N N . PHE B 1 200 ? 37.259 1.860 58.057 1.00 26.33 ? 200 PHE B N 1 ATOM 4335 C CA . PHE B 1 200 ? 37.861 0.651 58.576 1.00 12.66 ? 200 PHE B CA 1 ATOM 4336 C C . PHE B 1 200 ? 36.881 -0.450 58.770 1.00 19.71 ? 200 PHE B C 1 ATOM 4337 O O . PHE B 1 200 ? 36.020 -0.335 59.629 1.00 29.90 ? 200 PHE B O 1 ATOM 4338 C CB . PHE B 1 200 ? 38.560 0.850 59.922 1.00 14.30 ? 200 PHE B CB 1 ATOM 4339 C CG . PHE B 1 200 ? 39.533 1.969 59.957 1.00 15.73 ? 200 PHE B CG 1 ATOM 4340 C CD1 . PHE B 1 200 ? 39.111 3.301 60.029 1.00 19.21 ? 200 PHE B CD1 1 ATOM 4341 C CD2 . PHE B 1 200 ? 40.896 1.688 59.976 1.00 26.00 ? 200 PHE B CD2 1 ATOM 4342 C CE1 . PHE B 1 200 ? 40.045 4.336 60.063 1.00 22.46 ? 200 PHE B CE1 1 ATOM 4343 C CE2 . PHE B 1 200 ? 41.843 2.711 60.024 1.00 20.51 ? 200 PHE B CE2 1 ATOM 4344 C CZ . PHE B 1 200 ? 41.408 4.034 60.058 1.00 13.13 ? 200 PHE B CZ 1 ATOM 4345 N N . HIS B 1 201 ? 37.058 -1.531 57.996 1.00 23.92 ? 201 HIS B N 1 ATOM 4346 C CA . HIS B 1 201 ? 36.250 -2.728 58.119 1.00 24.22 ? 201 HIS B CA 1 ATOM 4347 C C . HIS B 1 201 ? 36.789 -3.361 59.381 1.00 30.94 ? 201 HIS B C 1 ATOM 4348 O O . HIS B 1 201 ? 37.996 -3.616 59.451 1.00 17.52 ? 201 HIS B O 1 ATOM 4349 C CB . HIS B 1 201 ? 36.562 -3.763 56.993 1.00 23.93 ? 201 HIS B CB 1 ATOM 4350 C CG . HIS B 1 201 ? 36.422 -5.196 57.453 1.00 25.06 ? 201 HIS B CG 1 ATOM 4351 N ND1 . HIS B 1 201 ? 35.225 -5.885 57.247 1.00 23.37 ? 201 HIS B ND1 1 ATOM 4352 C CD2 . HIS B 1 201 ? 37.273 -6.048 58.155 1.00 25.35 ? 201 HIS B CD2 1 ATOM 4353 C CE1 . HIS B 1 201 ? 35.347 -7.091 57.802 1.00 22.96 ? 201 HIS B CE1 1 ATOM 4354 N NE2 . HIS B 1 201 ? 36.566 -7.235 58.361 1.00 24.75 ? 201 HIS B NE2 1 ATOM 4355 N N . MET B 1 202 ? 35.919 -3.629 60.348 1.00 18.55 ? 202 MET B N 1 ATOM 4356 C CA . MET B 1 202 ? 36.425 -4.236 61.565 1.00 24.07 ? 202 MET B CA 1 ATOM 4357 C C . MET B 1 202 ? 36.069 -5.700 61.594 1.00 32.48 ? 202 MET B C 1 ATOM 4358 O O . MET B 1 202 ? 34.963 -6.112 61.219 1.00 21.67 ? 202 MET B O 1 ATOM 4359 C CB . MET B 1 202 ? 35.757 -3.616 62.786 1.00 20.74 ? 202 MET B CB 1 ATOM 4360 C CG . MET B 1 202 ? 35.838 -2.122 62.730 1.00 22.97 ? 202 MET B CG 1 ATOM 4361 S SD . MET B 1 202 ? 37.514 -1.601 63.114 1.00 26.05 ? 202 MET B SD 1 ATOM 4362 C CE . MET B 1 202 ? 37.992 -2.748 64.424 1.00 18.55 ? 202 MET B CE 1 ATOM 4363 N N . GLY B 1 203 ? 36.990 -6.489 62.091 1.00 31.70 ? 203 GLY B N 1 ATOM 4364 C CA . GLY B 1 203 ? 36.744 -7.909 62.226 1.00 36.17 ? 203 GLY B CA 1 ATOM 4365 C C . GLY B 1 203 ? 36.424 -8.304 63.680 1.00 34.08 ? 203 GLY B C 1 ATOM 4366 O O . GLY B 1 203 ? 35.925 -7.523 64.489 1.00 30.71 ? 203 GLY B O 1 ATOM 4367 N N . ASP B 1 204 ? 36.731 -9.546 64.026 1.00 22.67 ? 204 ASP B N 1 ATOM 4368 C CA . ASP B 1 204 ? 36.445 -10.030 65.344 1.00 27.57 ? 204 ASP B CA 1 ATOM 4369 C C . ASP B 1 204 ? 37.638 -10.106 66.294 1.00 26.88 ? 204 ASP B C 1 ATOM 4370 O O . ASP B 1 204 ? 37.515 -10.532 67.439 1.00 30.64 ? 204 ASP B O 1 ATOM 4371 C CB . ASP B 1 204 ? 35.624 -11.344 65.253 1.00 27.39 ? 204 ASP B CB 1 ATOM 4372 C CG . ASP B 1 204 ? 34.188 -11.046 64.923 1.00 29.29 ? 204 ASP B CG 1 ATOM 4373 O OD1 . ASP B 1 204 ? 33.607 -10.070 65.329 1.00 50.05 ? 204 ASP B OD1 1 ATOM 4374 O OD2 . ASP B 1 204 ? 33.638 -11.908 64.115 1.00 53.74 ? 204 ASP B OD2 1 ATOM 4375 N N . SER B 1 205 ? 38.808 -9.705 65.843 1.00 18.48 ? 205 SER B N 1 ATOM 4376 C CA . SER B 1 205 ? 39.974 -9.742 66.709 1.00 18.88 ? 205 SER B CA 1 ATOM 4377 C C . SER B 1 205 ? 39.819 -8.978 68.050 1.00 29.05 ? 205 SER B C 1 ATOM 4378 O O . SER B 1 205 ? 39.218 -7.910 68.114 1.00 36.41 ? 205 SER B O 1 ATOM 4379 C CB . SER B 1 205 ? 41.134 -9.153 65.919 1.00 15.24 ? 205 SER B CB 1 ATOM 4380 O OG . SER B 1 205 ? 42.186 -8.797 66.780 1.00 25.80 ? 205 SER B OG 1 ATOM 4381 N N . LYS B 1 206 ? 40.430 -9.496 69.121 1.00 35.97 ? 206 LYS B N 1 ATOM 4382 C CA . LYS B 1 206 ? 40.421 -8.884 70.427 1.00 28.66 ? 206 LYS B CA 1 ATOM 4383 C C . LYS B 1 206 ? 40.967 -7.458 70.442 1.00 30.73 ? 206 LYS B C 1 ATOM 4384 O O . LYS B 1 206 ? 40.524 -6.594 71.213 1.00 45.48 ? 206 LYS B O 1 ATOM 4385 C CB . LYS B 1 206 ? 41.241 -9.747 71.342 1.00 46.21 ? 206 LYS B CB 1 ATOM 4386 C CG . LYS B 1 206 ? 40.468 -10.928 71.852 1.00 92.26 ? 206 LYS B CG 1 ATOM 4387 C CD . LYS B 1 206 ? 41.427 -11.987 72.414 1.00 100.00 ? 206 LYS B CD 1 ATOM 4388 C CE . LYS B 1 206 ? 40.824 -13.003 73.386 1.00 100.00 ? 206 LYS B CE 1 ATOM 4389 N NZ . LYS B 1 206 ? 41.773 -14.066 73.757 1.00 100.00 ? 206 LYS B NZ 1 ATOM 4390 N N . LYS B 1 207 ? 41.925 -7.192 69.580 1.00 35.46 ? 207 LYS B N 1 ATOM 4391 C CA . LYS B 1 207 ? 42.499 -5.875 69.505 1.00 32.34 ? 207 LYS B CA 1 ATOM 4392 C C . LYS B 1 207 ? 41.470 -4.741 69.203 1.00 26.30 ? 207 LYS B C 1 ATOM 4393 O O . LYS B 1 207 ? 41.660 -3.543 69.499 1.00 29.20 ? 207 LYS B O 1 ATOM 4394 C CB . LYS B 1 207 ? 43.832 -5.893 68.774 1.00 25.80 ? 207 LYS B CB 1 ATOM 4395 C CG . LYS B 1 207 ? 43.823 -6.569 67.408 1.00 100.00 ? 207 LYS B CG 1 ATOM 4396 C CD . LYS B 1 207 ? 45.210 -6.554 66.702 1.00 100.00 ? 207 LYS B CD 1 ATOM 4397 C CE . LYS B 1 207 ? 45.531 -7.817 65.870 1.00 100.00 ? 207 LYS B CE 1 ATOM 4398 N NZ . LYS B 1 207 ? 46.455 -8.785 66.515 1.00 66.33 ? 207 LYS B NZ 1 ATOM 4399 N N . ALA B 1 208 ? 40.336 -5.143 68.628 1.00 20.23 ? 208 ALA B N 1 ATOM 4400 C CA . ALA B 1 208 ? 39.258 -4.217 68.309 1.00 21.07 ? 208 ALA B CA 1 ATOM 4401 C C . ALA B 1 208 ? 39.705 -2.890 67.711 1.00 20.00 ? 208 ALA B C 1 ATOM 4402 O O . ALA B 1 208 ? 40.315 -2.891 66.663 1.00 27.86 ? 208 ALA B O 1 ATOM 4403 C CB . ALA B 1 208 ? 38.367 -4.009 69.521 1.00 29.71 ? 208 ALA B CB 1 ATOM 4404 N N . LEU B 1 209 ? 39.429 -1.758 68.375 1.00 28.85 ? 209 LEU B N 1 ATOM 4405 C CA . LEU B 1 209 ? 39.779 -0.413 67.890 1.00 21.07 ? 209 LEU B CA 1 ATOM 4406 C C . LEU B 1 209 ? 41.169 0.078 68.223 1.00 16.59 ? 209 LEU B C 1 ATOM 4407 O O . LEU B 1 209 ? 41.545 1.222 67.854 1.00 22.04 ? 209 LEU B O 1 ATOM 4408 C CB . LEU B 1 209 ? 38.821 0.665 68.468 1.00 21.17 ? 209 LEU B CB 1 ATOM 4409 C CG . LEU B 1 209 ? 37.391 0.584 67.986 1.00 21.85 ? 209 LEU B CG 1 ATOM 4410 C CD1 . LEU B 1 209 ? 36.752 1.954 68.122 1.00 31.08 ? 209 LEU B CD1 1 ATOM 4411 C CD2 . LEU B 1 209 ? 37.394 0.281 66.516 1.00 40.52 ? 209 LEU B CD2 1 ATOM 4412 N N . GLN B 1 210 ? 41.928 -0.741 68.947 1.00 16.71 ? 210 GLN B N 1 ATOM 4413 C CA . GLN B 1 210 ? 43.275 -0.333 69.304 1.00 19.12 ? 210 GLN B CA 1 ATOM 4414 C C . GLN B 1 210 ? 44.031 0.423 68.181 1.00 29.27 ? 210 GLN B C 1 ATOM 4415 O O . GLN B 1 210 ? 44.453 1.598 68.291 1.00 31.80 ? 210 GLN B O 1 ATOM 4416 C CB . GLN B 1 210 ? 44.045 -1.505 69.940 1.00 17.47 ? 210 GLN B CB 1 ATOM 4417 C CG . GLN B 1 210 ? 45.212 -0.977 70.790 1.00 43.21 ? 210 GLN B CG 1 ATOM 4418 C CD . GLN B 1 210 ? 44.880 0.391 71.401 1.00 100.00 ? 210 GLN B CD 1 ATOM 4419 O OE1 . GLN B 1 210 ? 43.808 0.574 72.010 1.00 99.88 ? 210 GLN B OE1 1 ATOM 4420 N NE2 . GLN B 1 210 ? 45.802 1.354 71.219 1.00 52.49 ? 210 GLN B NE2 1 ATOM 4421 N N . PRO B 1 211 ? 44.164 -0.271 67.043 1.00 36.02 ? 211 PRO B N 1 ATOM 4422 C CA . PRO B 1 211 ? 44.845 0.254 65.867 1.00 25.05 ? 211 PRO B CA 1 ATOM 4423 C C . PRO B 1 211 ? 44.393 1.654 65.519 1.00 21.13 ? 211 PRO B C 1 ATOM 4424 O O . PRO B 1 211 ? 45.182 2.494 65.055 1.00 26.65 ? 211 PRO B O 1 ATOM 4425 C CB . PRO B 1 211 ? 44.555 -0.717 64.730 1.00 28.41 ? 211 PRO B CB 1 ATOM 4426 C CG . PRO B 1 211 ? 43.808 -1.900 65.320 1.00 24.73 ? 211 PRO B CG 1 ATOM 4427 C CD . PRO B 1 211 ? 43.408 -1.522 66.733 1.00 22.85 ? 211 PRO B CD 1 ATOM 4428 N N . ILE B 1 212 ? 43.119 1.922 65.793 1.00 20.00 ? 212 ILE B N 1 ATOM 4429 C CA . ILE B 1 212 ? 42.687 3.268 65.511 1.00 31.17 ? 212 ILE B CA 1 ATOM 4430 C C . ILE B 1 212 ? 43.343 4.267 66.451 1.00 32.64 ? 212 ILE B C 1 ATOM 4431 O O . ILE B 1 212 ? 43.889 5.314 66.057 1.00 27.09 ? 212 ILE B O 1 ATOM 4432 C CB . ILE B 1 212 ? 41.177 3.382 65.400 1.00 33.86 ? 212 ILE B CB 1 ATOM 4433 C CG1 . ILE B 1 212 ? 40.701 2.278 64.449 1.00 29.57 ? 212 ILE B CG1 1 ATOM 4434 C CG2 . ILE B 1 212 ? 40.857 4.721 64.754 1.00 20.90 ? 212 ILE B CG2 1 ATOM 4435 C CD1 . ILE B 1 212 ? 39.490 2.666 63.605 1.00 23.39 ? 212 ILE B CD1 1 ATOM 4436 N N . TYR B 1 213 ? 43.310 3.914 67.723 1.00 16.86 ? 213 TYR B N 1 ATOM 4437 C CA . TYR B 1 213 ? 43.932 4.776 68.714 1.00 16.39 ? 213 TYR B CA 1 ATOM 4438 C C . TYR B 1 213 ? 45.396 4.998 68.434 1.00 22.43 ? 213 TYR B C 1 ATOM 4439 O O . TYR B 1 213 ? 45.894 6.127 68.371 1.00 39.59 ? 213 TYR B O 1 ATOM 4440 C CB . TYR B 1 213 ? 43.711 4.100 70.051 1.00 18.34 ? 213 TYR B CB 1 ATOM 4441 C CG . TYR B 1 213 ? 42.260 4.272 70.426 1.00 27.58 ? 213 TYR B CG 1 ATOM 4442 C CD1 . TYR B 1 213 ? 41.625 5.521 70.453 1.00 36.39 ? 213 TYR B CD1 1 ATOM 4443 C CD2 . TYR B 1 213 ? 41.507 3.144 70.742 1.00 23.66 ? 213 TYR B CD2 1 ATOM 4444 C CE1 . TYR B 1 213 ? 40.268 5.641 70.772 1.00 32.58 ? 213 TYR B CE1 1 ATOM 4445 C CE2 . TYR B 1 213 ? 40.156 3.250 71.079 1.00 25.82 ? 213 TYR B CE2 1 ATOM 4446 C CZ . TYR B 1 213 ? 39.532 4.499 71.103 1.00 44.74 ? 213 TYR B CZ 1 ATOM 4447 O OH . TYR B 1 213 ? 38.200 4.548 71.450 1.00 37.35 ? 213 TYR B OH 1 ATOM 4448 N N . ASP B 1 214 ? 46.087 3.907 68.210 1.00 24.83 ? 214 ASP B N 1 ATOM 4449 C CA . ASP B 1 214 ? 47.495 4.006 67.899 1.00 29.78 ? 214 ASP B CA 1 ATOM 4450 C C . ASP B 1 214 ? 47.737 4.984 66.771 1.00 22.88 ? 214 ASP B C 1 ATOM 4451 O O . ASP B 1 214 ? 48.612 5.861 66.790 1.00 28.68 ? 214 ASP B O 1 ATOM 4452 C CB . ASP B 1 214 ? 48.024 2.629 67.500 1.00 21.36 ? 214 ASP B CB 1 ATOM 4453 C CG . ASP B 1 214 ? 47.912 1.640 68.614 1.00 37.51 ? 214 ASP B CG 1 ATOM 4454 O OD1 . ASP B 1 214 ? 47.737 1.965 69.764 1.00 46.23 ? 214 ASP B OD1 1 ATOM 4455 O OD2 . ASP B 1 214 ? 48.013 0.397 68.224 1.00 39.44 ? 214 ASP B OD2 1 ATOM 4456 N N . LEU B 1 215 ? 46.899 4.833 65.771 1.00 33.28 ? 215 LEU B N 1 ATOM 4457 C CA . LEU B 1 215 ? 46.996 5.686 64.594 1.00 35.73 ? 215 LEU B CA 1 ATOM 4458 C C . LEU B 1 215 ? 46.918 7.168 64.989 1.00 23.77 ? 215 LEU B C 1 ATOM 4459 O O . LEU B 1 215 ? 47.684 8.050 64.618 1.00 29.28 ? 215 LEU B O 1 ATOM 4460 C CB . LEU B 1 215 ? 45.898 5.252 63.602 1.00 30.47 ? 215 LEU B CB 1 ATOM 4461 C CG . LEU B 1 215 ? 45.953 5.986 62.275 1.00 36.95 ? 215 LEU B CG 1 ATOM 4462 C CD1 . LEU B 1 215 ? 45.259 5.131 61.208 1.00 18.19 ? 215 LEU B CD1 1 ATOM 4463 C CD2 . LEU B 1 215 ? 45.241 7.323 62.405 1.00 26.89 ? 215 LEU B CD2 1 ATOM 4464 N N . LEU B 1 216 ? 45.947 7.415 65.784 1.00 21.36 ? 216 LEU B N 1 ATOM 4465 C CA . LEU B 1 216 ? 45.701 8.707 66.243 1.00 24.00 ? 216 LEU B CA 1 ATOM 4466 C C . LEU B 1 216 ? 46.882 9.282 66.983 1.00 37.60 ? 216 LEU B C 1 ATOM 4467 O O . LEU B 1 216 ? 47.007 10.500 67.108 1.00 47.18 ? 216 LEU B O 1 ATOM 4468 C CB . LEU B 1 216 ? 44.471 8.627 67.143 1.00 23.93 ? 216 LEU B CB 1 ATOM 4469 C CG . LEU B 1 216 ? 43.226 8.687 66.262 1.00 33.70 ? 216 LEU B CG 1 ATOM 4470 C CD1 . LEU B 1 216 ? 41.945 8.692 67.089 1.00 26.41 ? 216 LEU B CD1 1 ATOM 4471 C CD2 . LEU B 1 216 ? 43.283 9.952 65.418 1.00 35.86 ? 216 LEU B CD2 1 ATOM 4472 N N . GLU B 1 217 ? 47.687 8.398 67.542 1.00 33.26 ? 217 GLU B N 1 ATOM 4473 C CA . GLU B 1 217 ? 48.841 8.946 68.235 1.00 38.22 ? 217 GLU B CA 1 ATOM 4474 C C . GLU B 1 217 ? 50.011 9.159 67.307 1.00 50.87 ? 217 GLU B C 1 ATOM 4475 O O . GLU B 1 217 ? 50.986 9.805 67.675 1.00 60.91 ? 217 GLU B O 1 ATOM 4476 C CB . GLU B 1 217 ? 49.333 8.036 69.330 1.00 34.53 ? 217 GLU B CB 1 ATOM 4477 C CG . GLU B 1 217 ? 48.242 7.864 70.366 1.00 67.77 ? 217 GLU B CG 1 ATOM 4478 C CD . GLU B 1 217 ? 48.648 6.799 71.371 1.00 100.00 ? 217 GLU B CD 1 ATOM 4479 O OE1 . GLU B 1 217 ? 49.775 6.345 71.423 1.00 88.30 ? 217 GLU B OE1 1 ATOM 4480 O OE2 . GLU B 1 217 ? 47.656 6.371 72.088 1.00 100.00 ? 217 GLU B OE2 1 ATOM 4481 N N . ASN B 1 218 ? 49.901 8.551 66.130 1.00 35.82 ? 218 ASN B N 1 ATOM 4482 C CA . ASN B 1 218 ? 50.980 8.595 65.167 1.00 28.03 ? 218 ASN B CA 1 ATOM 4483 C C . ASN B 1 218 ? 50.735 9.486 63.976 1.00 51.06 ? 218 ASN B C 1 ATOM 4484 O O . ASN B 1 218 ? 51.446 9.388 62.979 1.00 75.09 ? 218 ASN B O 1 ATOM 4485 C CB . ASN B 1 218 ? 51.384 7.167 64.768 1.00 34.22 ? 218 ASN B CB 1 ATOM 4486 C CG . ASN B 1 218 ? 52.123 6.457 65.907 1.00 77.28 ? 218 ASN B CG 1 ATOM 4487 O OD1 . ASN B 1 218 ? 53.359 6.412 65.945 1.00 56.28 ? 218 ASN B OD1 1 ATOM 4488 N ND2 . ASN B 1 218 ? 51.374 5.898 66.858 1.00 42.09 ? 218 ASN B ND2 1 ATOM 4489 N N . CYS B 1 219 ? 49.728 10.351 64.088 1.00 34.60 ? 219 CYS B N 1 ATOM 4490 C CA . CYS B 1 219 ? 49.420 11.266 63.005 1.00 38.93 ? 219 CYS B CA 1 ATOM 4491 C C . CYS B 1 219 ? 48.458 12.317 63.468 1.00 24.51 ? 219 CYS B C 1 ATOM 4492 O O . CYS B 1 219 ? 47.920 12.248 64.550 1.00 39.58 ? 219 CYS B O 1 ATOM 4493 C CB . CYS B 1 219 ? 48.984 10.605 61.679 1.00 36.32 ? 219 CYS B CB 1 ATOM 4494 S SG . CYS B 1 219 ? 47.326 9.951 61.867 1.00 39.98 ? 219 CYS B SG 1 ATOM 4495 N N . ASP B 1 220 ? 48.268 13.298 62.643 1.00 18.35 ? 220 ASP B N 1 ATOM 4496 C CA . ASP B 1 220 ? 47.425 14.386 63.009 1.00 19.89 ? 220 ASP B CA 1 ATOM 4497 C C . ASP B 1 220 ? 46.116 14.436 62.246 1.00 29.71 ? 220 ASP B C 1 ATOM 4498 O O . ASP B 1 220 ? 45.494 15.503 62.129 1.00 39.63 ? 220 ASP B O 1 ATOM 4499 C CB . ASP B 1 220 ? 48.237 15.670 62.909 1.00 24.00 ? 220 ASP B CB 1 ATOM 4500 C CG . ASP B 1 220 ? 49.277 15.712 63.998 1.00 43.35 ? 220 ASP B CG 1 ATOM 4501 O OD1 . ASP B 1 220 ? 49.018 16.097 65.105 1.00 65.36 ? 220 ASP B OD1 1 ATOM 4502 O OD2 . ASP B 1 220 ? 50.466 15.277 63.635 1.00 36.98 ? 220 ASP B OD2 1 ATOM 4503 N N . VAL B 1 221 ? 45.709 13.262 61.754 1.00 30.61 ? 221 VAL B N 1 ATOM 4504 C CA . VAL B 1 221 ? 44.435 13.137 61.040 1.00 34.57 ? 221 VAL B CA 1 ATOM 4505 C C . VAL B 1 221 ? 43.300 13.341 62.067 1.00 31.31 ? 221 VAL B C 1 ATOM 4506 O O . VAL B 1 221 ? 43.354 12.759 63.163 1.00 34.65 ? 221 VAL B O 1 ATOM 4507 C CB . VAL B 1 221 ? 44.245 11.783 60.300 1.00 29.48 ? 221 VAL B CB 1 ATOM 4508 C CG1 . VAL B 1 221 ? 42.899 11.718 59.575 1.00 20.27 ? 221 VAL B CG1 1 ATOM 4509 C CG2 . VAL B 1 221 ? 45.377 11.412 59.341 1.00 29.13 ? 221 VAL B CG2 1 ATOM 4510 N N . PRO B 1 222 ? 42.278 14.142 61.704 1.00 28.68 ? 222 PRO B N 1 ATOM 4511 C CA . PRO B 1 222 ? 41.144 14.371 62.588 1.00 20.49 ? 222 PRO B CA 1 ATOM 4512 C C . PRO B 1 222 ? 40.272 13.116 62.755 1.00 18.80 ? 222 PRO B C 1 ATOM 4513 O O . PRO B 1 222 ? 39.913 12.415 61.808 1.00 27.26 ? 222 PRO B O 1 ATOM 4514 C CB . PRO B 1 222 ? 40.309 15.510 61.966 1.00 14.20 ? 222 PRO B CB 1 ATOM 4515 C CG . PRO B 1 222 ? 41.188 16.151 60.903 1.00 20.00 ? 222 PRO B CG 1 ATOM 4516 C CD . PRO B 1 222 ? 42.281 15.143 60.599 1.00 23.97 ? 222 PRO B CD 1 ATOM 4517 N N . ILE B 1 223 ? 39.923 12.849 63.999 1.00 21.22 ? 223 ILE B N 1 ATOM 4518 C CA . ILE B 1 223 ? 39.070 11.736 64.358 1.00 15.78 ? 223 ILE B CA 1 ATOM 4519 C C . ILE B 1 223 ? 37.791 11.739 63.514 1.00 20.80 ? 223 ILE B C 1 ATOM 4520 O O . ILE B 1 223 ? 37.232 10.685 63.249 1.00 25.22 ? 223 ILE B O 1 ATOM 4521 C CB . ILE B 1 223 ? 38.723 11.748 65.858 1.00 14.48 ? 223 ILE B CB 1 ATOM 4522 C CG1 . ILE B 1 223 ? 38.116 10.419 66.243 1.00 23.02 ? 223 ILE B CG1 1 ATOM 4523 C CG2 . ILE B 1 223 ? 37.768 12.895 66.207 1.00 17.45 ? 223 ILE B CG2 1 ATOM 4524 C CD1 . ILE B 1 223 ? 37.515 10.396 67.641 1.00 41.25 ? 223 ILE B CD1 1 ATOM 4525 N N . SER B 1 224 ? 37.338 12.937 63.101 1.00 15.69 ? 224 SER B N 1 ATOM 4526 C CA . SER B 1 224 ? 36.158 13.030 62.285 1.00 20.03 ? 224 SER B CA 1 ATOM 4527 C C . SER B 1 224 ? 36.326 12.367 60.900 1.00 30.39 ? 224 SER B C 1 ATOM 4528 O O . SER B 1 224 ? 35.401 12.265 60.104 1.00 23.60 ? 224 SER B O 1 ATOM 4529 C CB . SER B 1 224 ? 35.755 14.492 62.128 1.00 24.53 ? 224 SER B CB 1 ATOM 4530 O OG . SER B 1 224 ? 36.702 15.233 61.358 1.00 27.22 ? 224 SER B OG 1 ATOM 4531 N N . LYS B 1 225 ? 37.530 11.942 60.563 1.00 38.96 ? 225 LYS B N 1 ATOM 4532 C CA . LYS B 1 225 ? 37.745 11.347 59.255 1.00 29.13 ? 225 LYS B CA 1 ATOM 4533 C C . LYS B 1 225 ? 37.850 9.831 59.355 1.00 29.05 ? 225 LYS B C 1 ATOM 4534 O O . LYS B 1 225 ? 37.981 9.119 58.361 1.00 31.61 ? 225 LYS B O 1 ATOM 4535 C CB . LYS B 1 225 ? 39.026 11.883 58.613 1.00 26.46 ? 225 LYS B CB 1 ATOM 4536 C CG . LYS B 1 225 ? 39.031 13.389 58.443 1.00 17.48 ? 225 LYS B CG 1 ATOM 4537 C CD . LYS B 1 225 ? 38.005 13.815 57.412 1.00 16.55 ? 225 LYS B CD 1 ATOM 4538 C CE . LYS B 1 225 ? 37.844 15.330 57.191 1.00 19.22 ? 225 LYS B CE 1 ATOM 4539 N NZ . LYS B 1 225 ? 36.742 15.665 56.235 1.00 28.97 ? 225 LYS B NZ 1 ATOM 4540 N N . LEU B 1 226 ? 37.807 9.323 60.563 1.00 23.66 ? 226 LEU B N 1 ATOM 4541 C CA . LEU B 1 226 ? 37.965 7.897 60.698 1.00 27.94 ? 226 LEU B CA 1 ATOM 4542 C C . LEU B 1 226 ? 36.634 7.246 60.938 1.00 32.39 ? 226 LEU B C 1 ATOM 4543 O O . LEU B 1 226 ? 35.934 7.705 61.827 1.00 39.84 ? 226 LEU B O 1 ATOM 4544 C CB . LEU B 1 226 ? 39.026 7.562 61.762 1.00 27.72 ? 226 LEU B CB 1 ATOM 4545 C CG . LEU B 1 226 ? 40.266 8.468 61.679 1.00 26.25 ? 226 LEU B CG 1 ATOM 4546 C CD1 . LEU B 1 226 ? 41.068 8.513 62.976 1.00 23.10 ? 226 LEU B CD1 1 ATOM 4547 C CD2 . LEU B 1 226 ? 41.258 8.003 60.625 1.00 15.50 ? 226 LEU B CD2 1 ATOM 4548 N N . LEU B 1 227 ? 36.309 6.221 60.127 1.00 21.53 ? 227 LEU B N 1 ATOM 4549 C CA . LEU B 1 227 ? 35.019 5.547 60.221 1.00 13.10 ? 227 LEU B CA 1 ATOM 4550 C C . LEU B 1 227 ? 35.063 4.042 60.388 1.00 25.50 ? 227 LEU B C 1 ATOM 4551 O O . LEU B 1 227 ? 35.293 3.294 59.424 1.00 18.96 ? 227 LEU B O 1 ATOM 4552 C CB . LEU B 1 227 ? 34.027 5.992 59.178 1.00 13.78 ? 227 LEU B CB 1 ATOM 4553 C CG . LEU B 1 227 ? 32.672 5.310 59.366 1.00 29.00 ? 227 LEU B CG 1 ATOM 4554 C CD1 . LEU B 1 227 ? 31.721 6.208 60.163 1.00 24.81 ? 227 LEU B CD1 1 ATOM 4555 C CD2 . LEU B 1 227 ? 32.052 4.906 58.036 1.00 23.46 ? 227 LEU B CD2 1 ATOM 4556 N N . PRO B 1 228 ? 34.840 3.587 61.624 1.00 26.79 ? 228 PRO B N 1 ATOM 4557 C CA . PRO B 1 228 ? 34.846 2.162 61.872 1.00 18.97 ? 228 PRO B CA 1 ATOM 4558 C C . PRO B 1 228 ? 33.453 1.627 61.535 1.00 29.03 ? 228 PRO B C 1 ATOM 4559 O O . PRO B 1 228 ? 32.401 2.217 61.904 1.00 16.35 ? 228 PRO B O 1 ATOM 4560 C CB . PRO B 1 228 ? 35.193 2.005 63.352 1.00 25.42 ? 228 PRO B CB 1 ATOM 4561 C CG . PRO B 1 228 ? 35.026 3.371 64.000 1.00 23.55 ? 228 PRO B CG 1 ATOM 4562 C CD . PRO B 1 228 ? 34.813 4.389 62.888 1.00 18.04 ? 228 PRO B CD 1 ATOM 4563 N N . THR B 1 229 ? 33.439 0.522 60.784 1.00 20.72 ? 229 THR B N 1 ATOM 4564 C CA . THR B 1 229 ? 32.164 -0.057 60.371 1.00 20.91 ? 229 THR B CA 1 ATOM 4565 C C . THR B 1 229 ? 31.951 -1.455 60.917 1.00 12.48 ? 229 THR B C 1 ATOM 4566 O O . THR B 1 229 ? 32.926 -2.066 61.365 1.00 17.97 ? 229 THR B O 1 ATOM 4567 C CB . THR B 1 229 ? 31.966 0.053 58.839 1.00 16.40 ? 229 THR B CB 1 ATOM 4568 O OG1 . THR B 1 229 ? 30.661 -0.398 58.595 1.00 36.23 ? 229 THR B OG1 1 ATOM 4569 C CG2 . THR B 1 229 ? 32.979 -0.791 58.034 1.00 15.09 ? 229 THR B CG2 1 ATOM 4570 N N . HIS B 1 230 ? 30.722 -1.971 60.853 1.00 19.49 ? 230 HIS B N 1 ATOM 4571 C CA . HIS B 1 230 ? 30.400 -3.303 61.388 1.00 24.33 ? 230 HIS B CA 1 ATOM 4572 C C . HIS B 1 230 ? 30.560 -3.305 62.890 1.00 22.90 ? 230 HIS B C 1 ATOM 4573 O O . HIS B 1 230 ? 30.896 -4.339 63.465 1.00 35.56 ? 230 HIS B O 1 ATOM 4574 C CB . HIS B 1 230 ? 31.386 -4.386 60.934 1.00 27.11 ? 230 HIS B CB 1 ATOM 4575 C CG . HIS B 1 230 ? 31.600 -4.467 59.457 1.00 40.72 ? 230 HIS B CG 1 ATOM 4576 N ND1 . HIS B 1 230 ? 30.574 -4.286 58.541 1.00 35.51 ? 230 HIS B ND1 1 ATOM 4577 C CD2 . HIS B 1 230 ? 32.740 -4.753 58.770 1.00 34.86 ? 230 HIS B CD2 1 ATOM 4578 C CE1 . HIS B 1 230 ? 31.089 -4.415 57.338 1.00 33.51 ? 230 HIS B CE1 1 ATOM 4579 N NE2 . HIS B 1 230 ? 32.379 -4.721 57.457 1.00 31.06 ? 230 HIS B NE2 1 ATOM 4580 N N . VAL B 1 231 ? 30.414 -2.157 63.511 1.00 19.21 ? 231 VAL B N 1 ATOM 4581 C CA . VAL B 1 231 ? 30.671 -2.073 64.929 1.00 29.25 ? 231 VAL B CA 1 ATOM 4582 C C . VAL B 1 231 ? 29.819 -2.995 65.806 1.00 31.05 ? 231 VAL B C 1 ATOM 4583 O O . VAL B 1 231 ? 30.169 -3.328 66.945 1.00 18.17 ? 231 VAL B O 1 ATOM 4584 C CB . VAL B 1 231 ? 30.735 -0.642 65.422 1.00 31.27 ? 231 VAL B CB 1 ATOM 4585 C CG1 . VAL B 1 231 ? 31.780 0.083 64.605 1.00 30.44 ? 231 VAL B CG1 1 ATOM 4586 C CG2 . VAL B 1 231 ? 29.403 0.056 65.207 1.00 30.01 ? 231 VAL B CG2 1 ATOM 4587 N N . ASN B 1 232 ? 28.715 -3.443 65.237 1.00 28.57 ? 232 ASN B N 1 ATOM 4588 C CA . ASN B 1 232 ? 27.843 -4.304 66.006 1.00 31.34 ? 232 ASN B CA 1 ATOM 4589 C C . ASN B 1 232 ? 28.175 -5.787 65.958 1.00 35.45 ? 232 ASN B C 1 ATOM 4590 O O . ASN B 1 232 ? 27.404 -6.573 66.496 1.00 28.51 ? 232 ASN B O 1 ATOM 4591 C CB . ASN B 1 232 ? 26.383 -4.095 65.542 1.00 17.01 ? 232 ASN B CB 1 ATOM 4592 C CG . ASN B 1 232 ? 26.181 -4.015 64.034 1.00 31.84 ? 232 ASN B CG 1 ATOM 4593 O OD1 . ASN B 1 232 ? 26.996 -3.435 63.287 1.00 24.04 ? 232 ASN B OD1 1 ATOM 4594 N ND2 . ASN B 1 232 ? 25.086 -4.624 63.592 1.00 25.45 ? 232 ASN B ND2 1 ATOM 4595 N N . ARG B 1 233 ? 29.271 -6.171 65.294 1.00 25.81 ? 233 ARG B N 1 ATOM 4596 C CA . ARG B 1 233 ? 29.663 -7.565 65.104 1.00 20.18 ? 233 ARG B CA 1 ATOM 4597 C C . ARG B 1 233 ? 29.987 -8.307 66.395 1.00 23.39 ? 233 ARG B C 1 ATOM 4598 O O . ARG B 1 233 ? 29.894 -9.527 66.512 1.00 31.62 ? 233 ARG B O 1 ATOM 4599 C CB . ARG B 1 233 ? 30.747 -7.713 64.020 1.00 17.68 ? 233 ARG B CB 1 ATOM 4600 C CG . ARG B 1 233 ? 32.012 -6.934 64.348 1.00 29.61 ? 233 ARG B CG 1 ATOM 4601 C CD . ARG B 1 233 ? 33.158 -7.291 63.416 1.00 39.88 ? 233 ARG B CD 1 ATOM 4602 N NE . ARG B 1 233 ? 32.982 -8.632 62.891 1.00 21.94 ? 233 ARG B NE 1 ATOM 4603 C CZ . ARG B 1 233 ? 32.987 -8.984 61.606 1.00 37.13 ? 233 ARG B CZ 1 ATOM 4604 N NH1 . ARG B 1 233 ? 33.258 -8.127 60.611 1.00 24.99 ? 233 ARG B NH1 1 ATOM 4605 N NH2 . ARG B 1 233 ? 32.788 -10.255 61.298 1.00 32.77 ? 233 ARG B NH2 1 ATOM 4606 N N . ASN B 1 234 ? 30.387 -7.564 67.392 1.00 23.33 ? 234 ASN B N 1 ATOM 4607 C CA . ASN B 1 234 ? 30.685 -8.204 68.627 1.00 24.67 ? 234 ASN B CA 1 ATOM 4608 C C . ASN B 1 234 ? 30.626 -7.190 69.751 1.00 28.71 ? 234 ASN B C 1 ATOM 4609 O O . ASN B 1 234 ? 30.831 -5.993 69.590 1.00 32.42 ? 234 ASN B O 1 ATOM 4610 C CB . ASN B 1 234 ? 31.934 -9.105 68.545 1.00 17.99 ? 234 ASN B CB 1 ATOM 4611 C CG . ASN B 1 234 ? 33.230 -8.345 68.659 1.00 57.04 ? 234 ASN B CG 1 ATOM 4612 O OD1 . ASN B 1 234 ? 33.514 -7.726 69.693 1.00 31.29 ? 234 ASN B OD1 1 ATOM 4613 N ND2 . ASN B 1 234 ? 34.028 -8.396 67.601 1.00 27.87 ? 234 ASN B ND2 1 ATOM 4614 N N . VAL B 1 235 ? 30.269 -7.694 70.895 1.00 24.17 ? 235 VAL B N 1 ATOM 4615 C CA . VAL B 1 235 ? 30.026 -6.882 72.061 1.00 24.27 ? 235 VAL B CA 1 ATOM 4616 C C . VAL B 1 235 ? 31.056 -5.896 72.514 1.00 14.35 ? 235 VAL B C 1 ATOM 4617 O O . VAL B 1 235 ? 30.787 -4.673 72.593 1.00 23.51 ? 235 VAL B O 1 ATOM 4618 C CB . VAL B 1 235 ? 29.480 -7.764 73.144 1.00 36.65 ? 235 VAL B CB 1 ATOM 4619 C CG1 . VAL B 1 235 ? 29.227 -6.960 74.412 1.00 48.63 ? 235 VAL B CG1 1 ATOM 4620 C CG2 . VAL B 1 235 ? 28.199 -8.408 72.568 1.00 21.10 ? 235 VAL B CG2 1 ATOM 4621 N N . PRO B 1 236 ? 32.215 -6.451 72.822 1.00 27.92 ? 236 PRO B N 1 ATOM 4622 C CA . PRO B 1 236 ? 33.376 -5.702 73.291 1.00 29.20 ? 236 PRO B CA 1 ATOM 4623 C C . PRO B 1 236 ? 33.751 -4.610 72.306 1.00 32.58 ? 236 PRO B C 1 ATOM 4624 O O . PRO B 1 236 ? 34.085 -3.486 72.682 1.00 32.91 ? 236 PRO B O 1 ATOM 4625 C CB . PRO B 1 236 ? 34.501 -6.711 73.468 1.00 21.57 ? 236 PRO B CB 1 ATOM 4626 C CG . PRO B 1 236 ? 33.904 -8.087 73.132 1.00 29.37 ? 236 PRO B CG 1 ATOM 4627 C CD . PRO B 1 236 ? 32.482 -7.897 72.628 1.00 25.08 ? 236 PRO B CD 1 ATOM 4628 N N . LEU B 1 237 ? 33.628 -5.002 71.039 1.00 31.14 ? 237 LEU B N 1 ATOM 4629 C CA . LEU B 1 237 ? 33.852 -4.114 69.922 1.00 36.33 ? 237 LEU B CA 1 ATOM 4630 C C . LEU B 1 237 ? 32.841 -2.980 69.993 1.00 24.48 ? 237 LEU B C 1 ATOM 4631 O O . LEU B 1 237 ? 33.225 -1.822 70.047 1.00 19.43 ? 237 LEU B O 1 ATOM 4632 C CB . LEU B 1 237 ? 33.732 -4.820 68.535 1.00 32.05 ? 237 LEU B CB 1 ATOM 4633 C CG . LEU B 1 237 ? 33.902 -3.853 67.351 1.00 27.11 ? 237 LEU B CG 1 ATOM 4634 C CD1 . LEU B 1 237 ? 35.250 -3.124 67.425 1.00 24.44 ? 237 LEU B CD1 1 ATOM 4635 C CD2 . LEU B 1 237 ? 33.786 -4.614 66.041 1.00 29.82 ? 237 LEU B CD2 1 ATOM 4636 N N . PHE B 1 238 ? 31.556 -3.356 70.015 1.00 22.09 ? 238 PHE B N 1 ATOM 4637 C CA . PHE B 1 238 ? 30.500 -2.354 70.066 1.00 30.29 ? 238 PHE B CA 1 ATOM 4638 C C . PHE B 1 238 ? 30.702 -1.372 71.200 1.00 27.39 ? 238 PHE B C 1 ATOM 4639 O O . PHE B 1 238 ? 30.528 -0.174 71.068 1.00 34.24 ? 238 PHE B O 1 ATOM 4640 C CB . PHE B 1 238 ? 29.139 -3.006 70.148 1.00 27.40 ? 238 PHE B CB 1 ATOM 4641 C CG . PHE B 1 238 ? 28.055 -1.965 70.134 1.00 32.63 ? 238 PHE B CG 1 ATOM 4642 C CD1 . PHE B 1 238 ? 27.724 -1.312 68.946 1.00 54.81 ? 238 PHE B CD1 1 ATOM 4643 C CD2 . PHE B 1 238 ? 27.326 -1.625 71.271 1.00 21.42 ? 238 PHE B CD2 1 ATOM 4644 C CE1 . PHE B 1 238 ? 26.718 -0.349 68.883 1.00 51.40 ? 238 PHE B CE1 1 ATOM 4645 C CE2 . PHE B 1 238 ? 26.329 -0.658 71.227 1.00 26.54 ? 238 PHE B CE2 1 ATOM 4646 C CZ . PHE B 1 238 ? 26.003 -0.013 70.035 1.00 38.75 ? 238 PHE B CZ 1 ATOM 4647 N N . GLU B 1 239 ? 31.149 -1.922 72.305 1.00 16.55 ? 239 GLU B N 1 ATOM 4648 C CA . GLU B 1 239 ? 31.388 -1.123 73.457 1.00 32.43 ? 239 GLU B CA 1 ATOM 4649 C C . GLU B 1 239 ? 32.460 -0.084 73.235 1.00 40.77 ? 239 GLU B C 1 ATOM 4650 O O . GLU B 1 239 ? 32.290 1.060 73.693 1.00 30.53 ? 239 GLU B O 1 ATOM 4651 C CB . GLU B 1 239 ? 31.700 -2.001 74.668 1.00 39.69 ? 239 GLU B CB 1 ATOM 4652 C CG . GLU B 1 239 ? 30.488 -2.757 75.260 1.00 48.72 ? 239 GLU B CG 1 ATOM 4653 C CD . GLU B 1 239 ? 30.878 -3.863 76.260 1.00 100.00 ? 239 GLU B CD 1 ATOM 4654 O OE1 . GLU B 1 239 ? 32.027 -4.184 76.546 1.00 100.00 ? 239 GLU B OE1 1 ATOM 4655 O OE2 . GLU B 1 239 ? 29.834 -4.426 76.779 1.00 100.00 ? 239 GLU B OE2 1 ATOM 4656 N N . GLN B 1 240 ? 33.556 -0.481 72.577 1.00 26.15 ? 240 GLN B N 1 ATOM 4657 C CA . GLN B 1 240 ? 34.610 0.502 72.367 1.00 30.87 ? 240 GLN B CA 1 ATOM 4658 C C . GLN B 1 240 ? 34.192 1.572 71.383 1.00 27.31 ? 240 GLN B C 1 ATOM 4659 O O . GLN B 1 240 ? 34.677 2.727 71.373 1.00 27.62 ? 240 GLN B O 1 ATOM 4660 C CB . GLN B 1 240 ? 35.972 -0.079 71.968 1.00 32.18 ? 240 GLN B CB 1 ATOM 4661 C CG . GLN B 1 240 ? 36.380 -1.282 72.815 1.00 26.07 ? 240 GLN B CG 1 ATOM 4662 C CD . GLN B 1 240 ? 37.753 -1.794 72.473 1.00 49.49 ? 240 GLN B CD 1 ATOM 4663 O OE1 . GLN B 1 240 ? 38.458 -1.229 71.624 1.00 37.52 ? 240 GLN B OE1 1 ATOM 4664 N NE2 . GLN B 1 240 ? 38.141 -2.870 73.144 1.00 76.39 ? 240 GLN B NE2 1 ATOM 4665 N N . ALA B 1 241 ? 33.310 1.131 70.517 1.00 20.14 ? 241 ALA B N 1 ATOM 4666 C CA . ALA B 1 241 ? 32.798 2.020 69.497 1.00 21.20 ? 241 ALA B CA 1 ATOM 4667 C C . ALA B 1 241 ? 32.102 3.200 70.188 1.00 24.98 ? 241 ALA B C 1 ATOM 4668 O O . ALA B 1 241 ? 32.372 4.379 69.937 1.00 24.89 ? 241 ALA B O 1 ATOM 4669 C CB . ALA B 1 241 ? 31.976 1.197 68.505 1.00 19.68 ? 241 ALA B CB 1 ATOM 4670 N N . LEU B 1 242 ? 31.218 2.860 71.127 1.00 21.44 ? 242 LEU B N 1 ATOM 4671 C CA . LEU B 1 242 ? 30.546 3.891 71.893 1.00 26.72 ? 242 LEU B CA 1 ATOM 4672 C C . LEU B 1 242 ? 31.527 4.905 72.506 1.00 31.78 ? 242 LEU B C 1 ATOM 4673 O O . LEU B 1 242 ? 31.292 6.113 72.525 1.00 29.17 ? 242 LEU B O 1 ATOM 4674 C CB . LEU B 1 242 ? 29.553 3.339 72.941 1.00 27.62 ? 242 LEU B CB 1 ATOM 4675 C CG . LEU B 1 242 ? 28.458 2.443 72.352 1.00 25.74 ? 242 LEU B CG 1 ATOM 4676 C CD1 . LEU B 1 242 ? 27.575 1.848 73.440 1.00 33.26 ? 242 LEU B CD1 1 ATOM 4677 C CD2 . LEU B 1 242 ? 27.558 3.201 71.379 1.00 20.88 ? 242 LEU B CD2 1 ATOM 4678 N N . GLU B 1 243 ? 32.677 4.468 73.012 1.00 29.35 ? 243 GLU B N 1 ATOM 4679 C CA . GLU B 1 243 ? 33.591 5.478 73.565 1.00 29.01 ? 243 GLU B CA 1 ATOM 4680 C C . GLU B 1 243 ? 34.168 6.299 72.469 1.00 28.79 ? 243 GLU B C 1 ATOM 4681 O O . GLU B 1 243 ? 34.283 7.502 72.573 1.00 37.68 ? 243 GLU B O 1 ATOM 4682 C CB . GLU B 1 243 ? 34.705 4.888 74.408 1.00 21.00 ? 243 GLU B CB 1 ATOM 4683 C CG . GLU B 1 243 ? 34.037 3.966 75.432 1.00 96.42 ? 243 GLU B CG 1 ATOM 4684 C CD . GLU B 1 243 ? 34.961 3.277 76.385 1.00 100.00 ? 243 GLU B CD 1 ATOM 4685 O OE1 . GLU B 1 243 ? 36.181 3.322 76.214 1.00 100.00 ? 243 GLU B OE1 1 ATOM 4686 O OE2 . GLU B 1 243 ? 34.312 2.669 77.360 1.00 100.00 ? 243 GLU B OE2 1 ATOM 4687 N N . PHE B 1 244 ? 34.515 5.593 71.411 1.00 29.70 ? 244 PHE B N 1 ATOM 4688 C CA . PHE B 1 244 ? 35.068 6.237 70.242 1.00 28.86 ? 244 PHE B CA 1 ATOM 4689 C C . PHE B 1 244 ? 34.133 7.342 69.785 1.00 28.83 ? 244 PHE B C 1 ATOM 4690 O O . PHE B 1 244 ? 34.544 8.457 69.516 1.00 26.50 ? 244 PHE B O 1 ATOM 4691 C CB . PHE B 1 244 ? 35.190 5.199 69.119 1.00 31.68 ? 244 PHE B CB 1 ATOM 4692 C CG . PHE B 1 244 ? 35.751 5.808 67.865 1.00 29.54 ? 244 PHE B CG 1 ATOM 4693 C CD1 . PHE B 1 244 ? 37.114 6.118 67.791 1.00 22.42 ? 244 PHE B CD1 1 ATOM 4694 C CD2 . PHE B 1 244 ? 34.923 6.127 66.787 1.00 29.60 ? 244 PHE B CD2 1 ATOM 4695 C CE1 . PHE B 1 244 ? 37.665 6.662 66.637 1.00 21.87 ? 244 PHE B CE1 1 ATOM 4696 C CE2 . PHE B 1 244 ? 35.450 6.696 65.631 1.00 20.38 ? 244 PHE B CE2 1 ATOM 4697 C CZ . PHE B 1 244 ? 36.818 6.958 65.570 1.00 13.57 ? 244 PHE B CZ 1 ATOM 4698 N N . ALA B 1 245 ? 32.842 7.025 69.670 1.00 31.47 ? 245 ALA B N 1 ATOM 4699 C CA . ALA B 1 245 ? 31.956 8.081 69.250 1.00 28.35 ? 245 ALA B CA 1 ATOM 4700 C C . ALA B 1 245 ? 31.919 9.185 70.299 1.00 31.07 ? 245 ALA B C 1 ATOM 4701 O O . ALA B 1 245 ? 31.899 10.362 69.975 1.00 24.13 ? 245 ALA B O 1 ATOM 4702 C CB . ALA B 1 245 ? 30.587 7.557 68.909 1.00 23.84 ? 245 ALA B CB 1 ATOM 4703 N N . ARG B 1 246 ? 31.962 8.801 71.578 1.00 31.28 ? 246 ARG B N 1 ATOM 4704 C CA . ARG B 1 246 ? 31.968 9.782 72.647 1.00 27.63 ? 246 ARG B CA 1 ATOM 4705 C C . ARG B 1 246 ? 33.153 10.727 72.554 1.00 26.92 ? 246 ARG B C 1 ATOM 4706 O O . ARG B 1 246 ? 33.120 11.897 72.941 1.00 36.89 ? 246 ARG B O 1 ATOM 4707 C CB . ARG B 1 246 ? 31.873 9.118 74.002 1.00 34.72 ? 246 ARG B CB 1 ATOM 4708 C CG . ARG B 1 246 ? 31.428 10.089 75.081 1.00 100.00 ? 246 ARG B CG 1 ATOM 4709 C CD . ARG B 1 246 ? 31.071 9.394 76.399 1.00 100.00 ? 246 ARG B CD 1 ATOM 4710 N NE . ARG B 1 246 ? 30.205 8.229 76.228 1.00 87.39 ? 246 ARG B NE 1 ATOM 4711 C CZ . ARG B 1 246 ? 30.600 7.007 76.612 1.00 100.00 ? 246 ARG B CZ 1 ATOM 4712 N NH1 . ARG B 1 246 ? 31.804 6.758 77.153 1.00 100.00 ? 246 ARG B NH1 1 ATOM 4713 N NH2 . ARG B 1 246 ? 29.755 5.982 76.414 1.00 100.00 ? 246 ARG B NH2 1 ATOM 4714 N N . LYS B 1 247 ? 34.223 10.231 71.988 1.00 24.94 ? 247 LYS B N 1 ATOM 4715 C CA . LYS B 1 247 ? 35.428 11.044 71.825 1.00 16.39 ? 247 LYS B CA 1 ATOM 4716 C C . LYS B 1 247 ? 35.359 11.939 70.597 1.00 25.98 ? 247 LYS B C 1 ATOM 4717 O O . LYS B 1 247 ? 36.306 12.657 70.240 1.00 31.21 ? 247 LYS B O 1 ATOM 4718 C CB . LYS B 1 247 ? 36.674 10.182 71.690 1.00 23.75 ? 247 LYS B CB 1 ATOM 4719 C CG . LYS B 1 247 ? 37.445 9.954 72.961 1.00 99.75 ? 247 LYS B CG 1 ATOM 4720 C CD . LYS B 1 247 ? 38.100 8.588 72.968 1.00 100.00 ? 247 LYS B CD 1 ATOM 4721 C CE . LYS B 1 247 ? 38.735 8.217 74.311 1.00 100.00 ? 247 LYS B CE 1 ATOM 4722 N NZ . LYS B 1 247 ? 39.971 7.460 74.148 1.00 100.00 ? 247 LYS B NZ 1 ATOM 4723 N N . GLY B 1 248 ? 34.233 11.850 69.920 1.00 22.46 ? 248 GLY B N 1 ATOM 4724 C CA . GLY B 1 248 ? 33.992 12.665 68.749 1.00 15.53 ? 248 GLY B CA 1 ATOM 4725 C C . GLY B 1 248 ? 33.957 11.853 67.451 1.00 37.85 ? 248 GLY B C 1 ATOM 4726 O O . GLY B 1 248 ? 33.640 12.362 66.360 1.00 26.94 ? 248 GLY B O 1 ATOM 4727 N N . GLY B 1 249 ? 34.300 10.575 67.535 1.00 20.66 ? 249 GLY B N 1 ATOM 4728 C CA . GLY B 1 249 ? 34.242 9.840 66.288 1.00 29.42 ? 249 GLY B CA 1 ATOM 4729 C C . GLY B 1 249 ? 32.803 9.532 65.849 1.00 37.50 ? 249 GLY B C 1 ATOM 4730 O O . GLY B 1 249 ? 31.862 9.635 66.654 1.00 23.08 ? 249 GLY B O 1 ATOM 4731 N N . THR B 1 250 ? 32.644 9.167 64.564 1.00 20.18 ? 250 THR B N 1 ATOM 4732 C CA . THR B 1 250 ? 31.333 8.741 64.073 1.00 16.54 ? 250 THR B CA 1 ATOM 4733 C C . THR B 1 250 ? 31.464 7.237 63.951 1.00 23.31 ? 250 THR B C 1 ATOM 4734 O O . THR B 1 250 ? 32.591 6.724 63.822 1.00 23.44 ? 250 THR B O 1 ATOM 4735 C CB . THR B 1 250 ? 30.988 9.341 62.733 1.00 15.30 ? 250 THR B CB 1 ATOM 4736 O OG1 . THR B 1 250 ? 30.575 10.653 62.973 1.00 55.17 ? 250 THR B OG1 1 ATOM 4737 C CG2 . THR B 1 250 ? 29.846 8.585 62.065 1.00 24.32 ? 250 THR B CG2 1 ATOM 4738 N N . ILE B 1 251 ? 30.354 6.530 64.027 1.00 21.13 ? 251 ILE B N 1 ATOM 4739 C CA . ILE B 1 251 ? 30.370 5.086 63.912 1.00 19.93 ? 251 ILE B CA 1 ATOM 4740 C C . ILE B 1 251 ? 29.324 4.566 62.937 1.00 7.21 ? 251 ILE B C 1 ATOM 4741 O O . ILE B 1 251 ? 28.205 5.050 62.860 1.00 26.48 ? 251 ILE B O 1 ATOM 4742 C CB . ILE B 1 251 ? 30.265 4.308 65.212 1.00 28.58 ? 251 ILE B CB 1 ATOM 4743 C CG1 . ILE B 1 251 ? 28.870 4.514 65.790 1.00 36.64 ? 251 ILE B CG1 1 ATOM 4744 C CG2 . ILE B 1 251 ? 31.382 4.693 66.164 1.00 23.50 ? 251 ILE B CG2 1 ATOM 4745 C CD1 . ILE B 1 251 ? 28.633 3.721 67.069 1.00 26.29 ? 251 ILE B CD1 1 ATOM 4746 N N . ASP B 1 252 ? 29.709 3.522 62.208 1.00 19.87 ? 252 ASP B N 1 ATOM 4747 C CA . ASP B 1 252 ? 28.829 2.895 61.253 1.00 19.71 ? 252 ASP B CA 1 ATOM 4748 C C . ASP B 1 252 ? 28.398 1.495 61.682 1.00 18.29 ? 252 ASP B C 1 ATOM 4749 O O . ASP B 1 252 ? 29.185 0.546 61.823 1.00 23.67 ? 252 ASP B O 1 ATOM 4750 C CB . ASP B 1 252 ? 29.469 2.826 59.872 1.00 25.86 ? 252 ASP B CB 1 ATOM 4751 C CG . ASP B 1 252 ? 28.578 2.288 58.793 1.00 25.99 ? 252 ASP B CG 1 ATOM 4752 O OD1 . ASP B 1 252 ? 28.793 1.270 58.182 1.00 22.45 ? 252 ASP B OD1 1 ATOM 4753 O OD2 . ASP B 1 252 ? 27.640 3.107 58.484 1.00 27.12 ? 252 ASP B OD2 1 ATOM 4754 N N . ILE B 1 253 ? 27.079 1.400 61.849 1.00 18.83 ? 253 ILE B N 1 ATOM 4755 C CA . ILE B 1 253 ? 26.398 0.177 62.177 1.00 20.41 ? 253 ILE B CA 1 ATOM 4756 C C . ILE B 1 253 ? 25.908 -0.513 60.894 1.00 14.40 ? 253 ILE B C 1 ATOM 4757 O O . ILE B 1 253 ? 25.367 0.151 59.971 1.00 20.27 ? 253 ILE B O 1 ATOM 4758 C CB . ILE B 1 253 ? 25.261 0.484 63.124 1.00 26.53 ? 253 ILE B CB 1 ATOM 4759 C CG1 . ILE B 1 253 ? 25.782 1.035 64.437 1.00 14.03 ? 253 ILE B CG1 1 ATOM 4760 C CG2 . ILE B 1 253 ? 24.473 -0.768 63.425 1.00 37.51 ? 253 ILE B CG2 1 ATOM 4761 C CD1 . ILE B 1 253 ? 24.619 1.720 65.164 1.00 31.20 ? 253 ILE B CD1 1 ATOM 4762 N N . THR B 1 254 ? 26.136 -1.828 60.843 1.00 20.58 ? 254 THR B N 1 ATOM 4763 C CA . THR B 1 254 ? 25.770 -2.655 59.685 1.00 17.83 ? 254 THR B CA 1 ATOM 4764 C C . THR B 1 254 ? 24.446 -3.324 59.845 1.00 28.93 ? 254 THR B C 1 ATOM 4765 O O . THR B 1 254 ? 24.324 -4.211 60.675 1.00 25.18 ? 254 THR B O 1 ATOM 4766 C CB . THR B 1 254 ? 26.805 -3.740 59.407 1.00 22.48 ? 254 THR B CB 1 ATOM 4767 O OG1 . THR B 1 254 ? 28.038 -3.088 59.345 1.00 49.21 ? 254 THR B OG1 1 ATOM 4768 C CG2 . THR B 1 254 ? 26.433 -4.417 58.085 1.00 18.89 ? 254 THR B CG2 1 ATOM 4769 N N . SER B 1 255 ? 23.481 -2.930 59.019 1.00 20.09 ? 255 SER B N 1 ATOM 4770 C CA . SER B 1 255 ? 22.146 -3.500 59.157 1.00 24.20 ? 255 SER B CA 1 ATOM 4771 C C . SER B 1 255 ? 21.994 -4.965 58.872 1.00 39.61 ? 255 SER B C 1 ATOM 4772 O O . SER B 1 255 ? 20.989 -5.562 59.245 1.00 38.19 ? 255 SER B O 1 ATOM 4773 C CB . SER B 1 255 ? 21.090 -2.784 58.357 1.00 10.51 ? 255 SER B CB 1 ATOM 4774 O OG . SER B 1 255 ? 21.366 -2.877 56.964 1.00 23.97 ? 255 SER B OG 1 ATOM 4775 N N . SER B 1 256 ? 22.963 -5.517 58.176 1.00 24.89 ? 256 SER B N 1 ATOM 4776 C CA . SER B 1 256 ? 22.906 -6.911 57.829 1.00 28.17 ? 256 SER B CA 1 ATOM 4777 C C . SER B 1 256 ? 23.478 -7.771 58.915 1.00 31.65 ? 256 SER B C 1 ATOM 4778 O O . SER B 1 256 ? 23.642 -8.963 58.705 1.00 34.67 ? 256 SER B O 1 ATOM 4779 C CB . SER B 1 256 ? 23.606 -7.174 56.506 1.00 26.06 ? 256 SER B CB 1 ATOM 4780 O OG . SER B 1 256 ? 24.907 -6.600 56.519 1.00 63.21 ? 256 SER B OG 1 ATOM 4781 N N . ILE B 1 257 ? 23.805 -7.144 60.059 1.00 25.00 ? 257 ILE B N 1 ATOM 4782 C CA . ILE B 1 257 ? 24.317 -7.900 61.179 1.00 27.79 ? 257 ILE B CA 1 ATOM 4783 C C . ILE B 1 257 ? 23.256 -7.969 62.282 1.00 31.70 ? 257 ILE B C 1 ATOM 4784 O O . ILE B 1 257 ? 22.951 -6.930 62.858 1.00 38.37 ? 257 ILE B O 1 ATOM 4785 C CB . ILE B 1 257 ? 25.602 -7.295 61.685 1.00 34.97 ? 257 ILE B CB 1 ATOM 4786 C CG1 . ILE B 1 257 ? 26.684 -7.527 60.643 1.00 38.08 ? 257 ILE B CG1 1 ATOM 4787 C CG2 . ILE B 1 257 ? 25.947 -7.971 63.005 1.00 27.32 ? 257 ILE B CG2 1 ATOM 4788 C CD1 . ILE B 1 257 ? 28.084 -7.029 61.038 1.00 29.65 ? 257 ILE B CD1 1 ATOM 4789 N N . ASP B 1 258 ? 22.713 -9.175 62.574 1.00 34.31 ? 258 ASP B N 1 ATOM 4790 C CA . ASP B 1 258 ? 21.683 -9.365 63.604 1.00 30.67 ? 258 ASP B CA 1 ATOM 4791 C C . ASP B 1 258 ? 22.174 -9.827 64.959 1.00 45.33 ? 258 ASP B C 1 ATOM 4792 O O . ASP B 1 258 ? 21.417 -9.798 65.925 1.00 45.98 ? 258 ASP B O 1 ATOM 4793 C CB . ASP B 1 258 ? 20.674 -10.421 63.214 1.00 30.67 ? 258 ASP B CB 1 ATOM 4794 C CG . ASP B 1 258 ? 20.063 -10.117 61.909 1.00 95.35 ? 258 ASP B CG 1 ATOM 4795 O OD1 . ASP B 1 258 ? 19.911 -8.981 61.489 1.00 89.28 ? 258 ASP B OD1 1 ATOM 4796 O OD2 . ASP B 1 258 ? 19.768 -11.211 61.252 1.00 100.00 ? 258 ASP B OD2 1 ATOM 4797 N N . GLU B 1 259 ? 23.388 -10.334 65.012 1.00 32.67 ? 259 GLU B N 1 ATOM 4798 C CA . GLU B 1 259 ? 23.891 -10.805 66.262 1.00 36.86 ? 259 GLU B CA 1 ATOM 4799 C C . GLU B 1 259 ? 25.299 -10.274 66.318 1.00 39.11 ? 259 GLU B C 1 ATOM 4800 O O . GLU B 1 259 ? 25.860 -10.119 65.252 1.00 48.95 ? 259 GLU B O 1 ATOM 4801 C CB . GLU B 1 259 ? 23.886 -12.352 66.322 1.00 44.36 ? 259 GLU B CB 1 ATOM 4802 C CG . GLU B 1 259 ? 22.505 -12.972 66.565 1.00 46.92 ? 259 GLU B CG 1 ATOM 4803 C CD . GLU B 1 259 ? 22.519 -14.482 66.477 1.00 100.00 ? 259 GLU B CD 1 ATOM 4804 O OE1 . GLU B 1 259 ? 23.472 -15.124 66.021 1.00 100.00 ? 259 GLU B OE1 1 ATOM 4805 O OE2 . GLU B 1 259 ? 21.396 -15.042 66.932 1.00 100.00 ? 259 GLU B OE2 1 ATOM 4806 N N . PRO B 1 260 ? 25.854 -9.988 67.511 1.00 31.78 ? 260 PRO B N 1 ATOM 4807 C CA . PRO B 1 260 ? 25.166 -10.142 68.785 1.00 26.42 ? 260 PRO B CA 1 ATOM 4808 C C . PRO B 1 260 ? 24.377 -8.865 69.083 1.00 39.45 ? 260 PRO B C 1 ATOM 4809 O O . PRO B 1 260 ? 23.462 -8.843 69.893 1.00 31.08 ? 260 PRO B O 1 ATOM 4810 C CB . PRO B 1 260 ? 26.271 -10.328 69.834 1.00 20.37 ? 260 PRO B CB 1 ATOM 4811 C CG . PRO B 1 260 ? 27.552 -9.777 69.224 1.00 21.61 ? 260 PRO B CG 1 ATOM 4812 C CD . PRO B 1 260 ? 27.293 -9.678 67.726 1.00 27.89 ? 260 PRO B CD 1 ATOM 4813 N N . VAL B 1 261 ? 24.729 -7.764 68.419 1.00 33.69 ? 261 VAL B N 1 ATOM 4814 C CA . VAL B 1 261 ? 24.013 -6.525 68.615 1.00 31.31 ? 261 VAL B CA 1 ATOM 4815 C C . VAL B 1 261 ? 23.168 -6.225 67.383 1.00 20.65 ? 261 VAL B C 1 ATOM 4816 O O . VAL B 1 261 ? 23.700 -6.031 66.322 1.00 34.33 ? 261 VAL B O 1 ATOM 4817 C CB . VAL B 1 261 ? 24.961 -5.358 68.876 1.00 26.45 ? 261 VAL B CB 1 ATOM 4818 C CG1 . VAL B 1 261 ? 24.157 -4.108 69.201 1.00 34.94 ? 261 VAL B CG1 1 ATOM 4819 C CG2 . VAL B 1 261 ? 25.941 -5.683 69.992 1.00 23.99 ? 261 VAL B CG2 1 ATOM 4820 N N . ALA B 1 262 ? 21.860 -6.213 67.503 1.00 26.63 ? 262 ALA B N 1 ATOM 4821 C CA . ALA B 1 262 ? 21.010 -5.895 66.365 1.00 26.14 ? 262 ALA B CA 1 ATOM 4822 C C . ALA B 1 262 ? 21.139 -4.413 65.998 1.00 24.53 ? 262 ALA B C 1 ATOM 4823 O O . ALA B 1 262 ? 21.340 -3.559 66.869 1.00 35.05 ? 262 ALA B O 1 ATOM 4824 C CB . ALA B 1 262 ? 19.557 -6.210 66.702 1.00 16.09 ? 262 ALA B CB 1 ATOM 4825 N N . PRO B 1 263 ? 20.967 -4.104 64.701 1.00 14.50 ? 263 PRO B N 1 ATOM 4826 C CA . PRO B 1 263 ? 21.035 -2.727 64.178 1.00 15.60 ? 263 PRO B CA 1 ATOM 4827 C C . PRO B 1 263 ? 20.247 -1.661 64.984 1.00 32.96 ? 263 PRO B C 1 ATOM 4828 O O . PRO B 1 263 ? 20.770 -0.613 65.417 1.00 27.99 ? 263 PRO B O 1 ATOM 4829 C CB . PRO B 1 263 ? 20.568 -2.793 62.728 1.00 8.59 ? 263 PRO B CB 1 ATOM 4830 C CG . PRO B 1 263 ? 20.577 -4.249 62.337 1.00 23.66 ? 263 PRO B CG 1 ATOM 4831 C CD . PRO B 1 263 ? 20.633 -5.060 63.635 1.00 11.06 ? 263 PRO B CD 1 ATOM 4832 N N . ALA B 1 264 ? 18.954 -1.886 65.162 1.00 35.00 ? 264 ALA B N 1 ATOM 4833 C CA . ALA B 1 264 ? 18.109 -0.938 65.905 1.00 26.99 ? 264 ALA B CA 1 ATOM 4834 C C . ALA B 1 264 ? 18.594 -0.863 67.338 1.00 29.32 ? 264 ALA B C 1 ATOM 4835 O O . ALA B 1 264 ? 18.661 0.174 68.002 1.00 41.86 ? 264 ALA B O 1 ATOM 4836 C CB . ALA B 1 264 ? 16.663 -1.432 65.922 1.00 24.38 ? 264 ALA B CB 1 ATOM 4837 N N . GLU B 1 265 ? 18.961 -2.009 67.814 1.00 20.95 ? 265 GLU B N 1 ATOM 4838 C CA . GLU B 1 265 ? 19.416 -2.045 69.153 1.00 12.79 ? 265 GLU B CA 1 ATOM 4839 C C . GLU B 1 265 ? 20.591 -1.146 69.343 1.00 33.10 ? 265 GLU B C 1 ATOM 4840 O O . GLU B 1 265 ? 20.680 -0.386 70.324 1.00 24.73 ? 265 GLU B O 1 ATOM 4841 C CB . GLU B 1 265 ? 19.766 -3.502 69.520 1.00 17.68 ? 265 GLU B CB 1 ATOM 4842 C CG . GLU B 1 265 ? 20.105 -3.738 71.011 1.00 34.96 ? 265 GLU B CG 1 ATOM 4843 C CD . GLU B 1 265 ? 20.822 -5.046 71.249 1.00 100.00 ? 265 GLU B CD 1 ATOM 4844 O OE1 . GLU B 1 265 ? 20.867 -5.944 70.412 1.00 46.69 ? 265 GLU B OE1 1 ATOM 4845 O OE2 . GLU B 1 265 ? 21.383 -5.110 72.433 1.00 66.17 ? 265 GLU B OE2 1 ATOM 4846 N N . GLY B 1 266 ? 21.525 -1.262 68.392 1.00 34.98 ? 266 GLY B N 1 ATOM 4847 C CA . GLY B 1 266 ? 22.772 -0.510 68.484 1.00 18.90 ? 266 GLY B CA 1 ATOM 4848 C C . GLY B 1 266 ? 22.559 0.994 68.489 1.00 25.26 ? 266 GLY B C 1 ATOM 4849 O O . GLY B 1 266 ? 23.188 1.811 69.188 1.00 22.49 ? 266 GLY B O 1 ATOM 4850 N N . ILE B 1 267 ? 21.684 1.378 67.618 1.00 21.75 ? 267 ILE B N 1 ATOM 4851 C CA . ILE B 1 267 ? 21.369 2.771 67.464 1.00 19.96 ? 267 ILE B CA 1 ATOM 4852 C C . ILE B 1 267 ? 20.778 3.229 68.781 1.00 29.60 ? 267 ILE B C 1 ATOM 4853 O O . ILE B 1 267 ? 21.265 4.166 69.386 1.00 41.87 ? 267 ILE B O 1 ATOM 4854 C CB . ILE B 1 267 ? 20.439 2.915 66.254 1.00 25.18 ? 267 ILE B CB 1 ATOM 4855 C CG1 . ILE B 1 267 ? 21.196 2.423 65.025 1.00 32.56 ? 267 ILE B CG1 1 ATOM 4856 C CG2 . ILE B 1 267 ? 19.953 4.335 66.000 1.00 27.75 ? 267 ILE B CG2 1 ATOM 4857 C CD1 . ILE B 1 267 ? 20.595 2.887 63.700 1.00 19.53 ? 267 ILE B CD1 1 ATOM 4858 N N . ALA B 1 268 ? 19.773 2.526 69.254 1.00 26.96 ? 268 ALA B N 1 ATOM 4859 C CA . ALA B 1 268 ? 19.206 2.931 70.502 1.00 25.00 ? 268 ALA B CA 1 ATOM 4860 C C . ALA B 1 268 ? 20.241 3.088 71.593 1.00 36.31 ? 268 ALA B C 1 ATOM 4861 O O . ALA B 1 268 ? 20.184 4.114 72.306 1.00 26.97 ? 268 ALA B O 1 ATOM 4862 C CB . ALA B 1 268 ? 18.034 2.054 70.913 1.00 23.52 ? 268 ALA B CB 1 ATOM 4863 N N . ARG B 1 269 ? 21.175 2.103 71.705 1.00 23.65 ? 269 ARG B N 1 ATOM 4864 C CA . ARG B 1 269 ? 22.191 2.150 72.760 1.00 15.87 ? 269 ARG B CA 1 ATOM 4865 C C . ARG B 1 269 ? 23.081 3.325 72.630 1.00 23.98 ? 269 ARG B C 1 ATOM 4866 O O . ARG B 1 269 ? 23.503 3.911 73.592 1.00 30.05 ? 269 ARG B O 1 ATOM 4867 C CB . ARG B 1 269 ? 23.014 0.902 72.909 1.00 20.05 ? 269 ARG B CB 1 ATOM 4868 C CG . ARG B 1 269 ? 22.185 -0.208 73.537 1.00 53.36 ? 269 ARG B CG 1 ATOM 4869 C CD . ARG B 1 269 ? 22.875 -1.564 73.570 1.00 53.96 ? 269 ARG B CD 1 ATOM 4870 N NE . ARG B 1 269 ? 24.084 -1.588 74.401 1.00 100.00 ? 269 ARG B NE 1 ATOM 4871 C CZ . ARG B 1 269 ? 24.784 -2.688 74.687 1.00 100.00 ? 269 ARG B CZ 1 ATOM 4872 N NH1 . ARG B 1 269 ? 24.440 -3.891 74.207 1.00 100.00 ? 269 ARG B NH1 1 ATOM 4873 N NH2 . ARG B 1 269 ? 25.874 -2.549 75.455 1.00 100.00 ? 269 ARG B NH2 1 ATOM 4874 N N . ALA B 1 270 ? 23.365 3.684 71.403 1.00 25.04 ? 270 ALA B N 1 ATOM 4875 C CA . ALA B 1 270 ? 24.220 4.827 71.206 1.00 23.34 ? 270 ALA B CA 1 ATOM 4876 C C . ALA B 1 270 ? 23.562 6.086 71.760 1.00 26.39 ? 270 ALA B C 1 ATOM 4877 O O . ALA B 1 270 ? 24.169 6.927 72.448 1.00 31.57 ? 270 ALA B O 1 ATOM 4878 C CB . ALA B 1 270 ? 24.544 4.989 69.744 1.00 15.16 ? 270 ALA B CB 1 ATOM 4879 N N . VAL B 1 271 ? 22.293 6.213 71.464 1.00 26.72 ? 271 VAL B N 1 ATOM 4880 C CA . VAL B 1 271 ? 21.619 7.331 72.037 1.00 29.11 ? 271 VAL B CA 1 ATOM 4881 C C . VAL B 1 271 ? 21.643 7.295 73.573 1.00 20.04 ? 271 VAL B C 1 ATOM 4882 O O . VAL B 1 271 ? 22.128 8.249 74.221 1.00 32.00 ? 271 VAL B O 1 ATOM 4883 C CB . VAL B 1 271 ? 20.223 7.371 71.536 1.00 39.87 ? 271 VAL B CB 1 ATOM 4884 C CG1 . VAL B 1 271 ? 19.514 8.411 72.408 1.00 50.19 ? 271 VAL B CG1 1 ATOM 4885 C CG2 . VAL B 1 271 ? 20.307 7.795 70.081 1.00 33.67 ? 271 VAL B CG2 1 ATOM 4886 N N . GLN B 1 272 ? 21.094 6.216 74.145 1.00 30.08 ? 272 GLN B N 1 ATOM 4887 C CA . GLN B 1 272 ? 21.068 6.086 75.594 1.00 28.82 ? 272 GLN B CA 1 ATOM 4888 C C . GLN B 1 272 ? 22.432 6.441 76.176 1.00 34.75 ? 272 GLN B C 1 ATOM 4889 O O . GLN B 1 272 ? 22.534 6.937 77.300 1.00 31.27 ? 272 GLN B O 1 ATOM 4890 C CB . GLN B 1 272 ? 20.661 4.675 76.042 1.00 34.83 ? 272 GLN B CB 1 ATOM 4891 C CG . GLN B 1 272 ? 19.209 4.374 75.683 1.00 34.04 ? 272 GLN B CG 1 ATOM 4892 C CD . GLN B 1 272 ? 18.910 2.935 75.367 1.00 42.88 ? 272 GLN B CD 1 ATOM 4893 O OE1 . GLN B 1 272 ? 19.720 2.004 75.596 1.00 75.48 ? 272 GLN B OE1 1 ATOM 4894 N NE2 . GLN B 1 272 ? 17.692 2.788 74.860 1.00 35.50 ? 272 GLN B NE2 1 ATOM 4895 N N . ALA B 1 273 ? 23.472 6.180 75.366 1.00 17.26 ? 273 ALA B N 1 ATOM 4896 C CA . ALA B 1 273 ? 24.858 6.416 75.738 1.00 25.81 ? 273 ALA B CA 1 ATOM 4897 C C . ALA B 1 273 ? 25.190 7.878 75.668 1.00 42.93 ? 273 ALA B C 1 ATOM 4898 O O . ALA B 1 273 ? 26.275 8.336 76.057 1.00 34.72 ? 273 ALA B O 1 ATOM 4899 C CB . ALA B 1 273 ? 25.817 5.594 74.876 1.00 22.10 ? 273 ALA B CB 1 ATOM 4900 N N . GLY B 1 274 ? 24.220 8.611 75.174 1.00 43.16 ? 274 GLY B N 1 ATOM 4901 C CA . GLY B 1 274 ? 24.451 10.017 75.088 1.00 35.21 ? 274 GLY B CA 1 ATOM 4902 C C . GLY B 1 274 ? 25.170 10.409 73.829 1.00 35.84 ? 274 GLY B C 1 ATOM 4903 O O . GLY B 1 274 ? 25.744 11.488 73.740 1.00 27.28 ? 274 GLY B O 1 ATOM 4904 N N . ILE B 1 275 ? 25.113 9.569 72.817 1.00 40.61 ? 275 ILE B N 1 ATOM 4905 C CA . ILE B 1 275 ? 25.750 9.973 71.572 1.00 32.30 ? 275 ILE B CA 1 ATOM 4906 C C . ILE B 1 275 ? 24.705 10.495 70.629 1.00 27.62 ? 275 ILE B C 1 ATOM 4907 O O . ILE B 1 275 ? 23.650 9.912 70.440 1.00 30.41 ? 275 ILE B O 1 ATOM 4908 C CB . ILE B 1 275 ? 26.475 8.826 70.896 1.00 39.55 ? 275 ILE B CB 1 ATOM 4909 C CG1 . ILE B 1 275 ? 27.580 8.340 71.803 1.00 34.09 ? 275 ILE B CG1 1 ATOM 4910 C CG2 . ILE B 1 275 ? 27.029 9.233 69.545 1.00 21.43 ? 275 ILE B CG2 1 ATOM 4911 C CD1 . ILE B 1 275 ? 28.050 6.941 71.443 1.00 66.61 ? 275 ILE B CD1 1 ATOM 4912 N N . PRO B 1 276 ? 25.019 11.598 70.030 1.00 18.32 ? 276 PRO B N 1 ATOM 4913 C CA . PRO B 1 276 ? 24.161 12.231 69.058 1.00 23.41 ? 276 PRO B CA 1 ATOM 4914 C C . PRO B 1 276 ? 23.978 11.419 67.768 1.00 26.76 ? 276 PRO B C 1 ATOM 4915 O O . PRO B 1 276 ? 24.898 10.928 67.139 1.00 25.35 ? 276 PRO B O 1 ATOM 4916 C CB . PRO B 1 276 ? 24.906 13.500 68.673 1.00 22.85 ? 276 PRO B CB 1 ATOM 4917 C CG . PRO B 1 276 ? 26.241 13.484 69.380 1.00 27.48 ? 276 PRO B CG 1 ATOM 4918 C CD . PRO B 1 276 ? 26.300 12.234 70.222 1.00 25.34 ? 276 PRO B CD 1 ATOM 4919 N N . LEU B 1 277 ? 22.750 11.299 67.336 1.00 24.86 ? 277 LEU B N 1 ATOM 4920 C CA . LEU B 1 277 ? 22.439 10.588 66.115 1.00 27.30 ? 277 LEU B CA 1 ATOM 4921 C C . LEU B 1 277 ? 23.284 11.059 64.951 1.00 29.28 ? 277 LEU B C 1 ATOM 4922 O O . LEU B 1 277 ? 23.492 10.356 63.978 1.00 31.73 ? 277 LEU B O 1 ATOM 4923 C CB . LEU B 1 277 ? 20.956 10.807 65.728 1.00 28.04 ? 277 LEU B CB 1 ATOM 4924 C CG . LEU B 1 277 ? 20.007 9.789 66.333 1.00 29.21 ? 277 LEU B CG 1 ATOM 4925 C CD1 . LEU B 1 277 ? 18.582 10.119 65.922 1.00 42.10 ? 277 LEU B CD1 1 ATOM 4926 C CD2 . LEU B 1 277 ? 20.357 8.438 65.755 1.00 19.96 ? 277 LEU B CD2 1 ATOM 4927 N N . ALA B 1 278 ? 23.764 12.282 65.019 1.00 22.07 ? 278 ALA B N 1 ATOM 4928 C CA . ALA B 1 278 ? 24.584 12.801 63.922 1.00 22.95 ? 278 ALA B CA 1 ATOM 4929 C C . ALA B 1 278 ? 25.864 12.020 63.735 1.00 32.63 ? 278 ALA B C 1 ATOM 4930 O O . ALA B 1 278 ? 26.434 12.082 62.666 1.00 26.50 ? 278 ALA B O 1 ATOM 4931 C CB . ALA B 1 278 ? 25.009 14.246 64.146 1.00 18.63 ? 278 ALA B CB 1 ATOM 4932 N N . ARG B 1 279 ? 26.336 11.365 64.804 1.00 24.08 ? 279 ARG B N 1 ATOM 4933 C CA . ARG B 1 279 ? 27.570 10.603 64.768 1.00 23.49 ? 279 ARG B CA 1 ATOM 4934 C C . ARG B 1 279 ? 27.289 9.090 64.644 1.00 22.75 ? 279 ARG B C 1 ATOM 4935 O O . ARG B 1 279 ? 28.091 8.226 65.005 1.00 32.09 ? 279 ARG B O 1 ATOM 4936 C CB . ARG B 1 279 ? 28.368 10.937 66.030 1.00 12.17 ? 279 ARG B CB 1 ATOM 4937 C CG . ARG B 1 279 ? 29.076 12.284 65.913 1.00 15.63 ? 279 ARG B CG 1 ATOM 4938 C CD . ARG B 1 279 ? 30.426 12.405 66.657 1.00 26.31 ? 279 ARG B CD 1 ATOM 4939 N NE . ARG B 1 279 ? 30.394 12.110 68.099 1.00 53.07 ? 279 ARG B NE 1 ATOM 4940 C CZ . ARG B 1 279 ? 30.155 12.993 69.083 1.00 20.72 ? 279 ARG B CZ 1 ATOM 4941 N NH1 . ARG B 1 279 ? 29.930 14.282 68.848 1.00 97.17 ? 279 ARG B NH1 1 ATOM 4942 N NH2 . ARG B 1 279 ? 30.193 12.558 70.341 1.00 73.31 ? 279 ARG B NH2 1 ATOM 4943 N N . VAL B 1 280 ? 26.108 8.757 64.133 1.00 16.28 ? 280 VAL B N 1 ATOM 4944 C CA . VAL B 1 280 ? 25.702 7.357 63.987 1.00 17.12 ? 280 VAL B CA 1 ATOM 4945 C C . VAL B 1 280 ? 25.145 7.129 62.599 1.00 39.10 ? 280 VAL B C 1 ATOM 4946 O O . VAL B 1 280 ? 24.168 7.774 62.181 1.00 26.86 ? 280 VAL B O 1 ATOM 4947 C CB . VAL B 1 280 ? 24.619 6.982 64.977 1.00 27.05 ? 280 VAL B CB 1 ATOM 4948 C CG1 . VAL B 1 280 ? 24.236 5.521 64.856 1.00 28.15 ? 280 VAL B CG1 1 ATOM 4949 C CG2 . VAL B 1 280 ? 25.105 7.238 66.386 1.00 32.72 ? 280 VAL B CG2 1 ATOM 4950 N N . THR B 1 281 ? 25.760 6.185 61.881 1.00 23.39 ? 281 THR B N 1 ATOM 4951 C CA . THR B 1 281 ? 25.280 5.900 60.561 1.00 10.98 ? 281 THR B CA 1 ATOM 4952 C C . THR B 1 281 ? 24.899 4.449 60.397 1.00 16.17 ? 281 THR B C 1 ATOM 4953 O O . THR B 1 281 ? 25.375 3.590 61.119 1.00 15.98 ? 281 THR B O 1 ATOM 4954 C CB . THR B 1 281 ? 26.292 6.333 59.483 1.00 21.76 ? 281 THR B CB 1 ATOM 4955 O OG1 . THR B 1 281 ? 27.478 5.570 59.591 1.00 34.29 ? 281 THR B OG1 1 ATOM 4956 C CG2 . THR B 1 281 ? 26.660 7.795 59.674 1.00 12.10 ? 281 THR B CG2 1 ATOM 4957 N N . LEU B 1 282 ? 24.048 4.176 59.423 1.00 18.36 ? 282 LEU B N 1 ATOM 4958 C CA . LEU B 1 282 ? 23.656 2.814 59.167 1.00 19.70 ? 282 LEU B CA 1 ATOM 4959 C C . LEU B 1 282 ? 23.988 2.474 57.736 1.00 18.37 ? 282 LEU B C 1 ATOM 4960 O O . LEU B 1 282 ? 23.647 3.231 56.841 1.00 27.16 ? 282 LEU B O 1 ATOM 4961 C CB . LEU B 1 282 ? 22.132 2.656 59.356 1.00 15.88 ? 282 LEU B CB 1 ATOM 4962 C CG . LEU B 1 282 ? 21.706 1.197 59.293 1.00 21.20 ? 282 LEU B CG 1 ATOM 4963 C CD1 . LEU B 1 282 ? 21.980 0.497 60.602 1.00 24.12 ? 282 LEU B CD1 1 ATOM 4964 C CD2 . LEU B 1 282 ? 20.227 1.066 58.930 1.00 17.46 ? 282 LEU B CD2 1 ATOM 4965 N N . SER B 1 283 ? 24.658 1.365 57.512 1.00 18.92 ? 283 SER B N 1 ATOM 4966 C CA . SER B 1 283 ? 24.969 0.947 56.150 1.00 24.15 ? 283 SER B CA 1 ATOM 4967 C C . SER B 1 283 ? 24.567 -0.525 56.040 1.00 22.49 ? 283 SER B C 1 ATOM 4968 O O . SER B 1 283 ? 24.475 -1.219 57.070 1.00 25.58 ? 283 SER B O 1 ATOM 4969 C CB . SER B 1 283 ? 26.415 1.197 55.717 1.00 15.65 ? 283 SER B CB 1 ATOM 4970 O OG . SER B 1 283 ? 27.257 0.501 56.604 1.00 26.65 ? 283 SER B OG 1 ATOM 4971 N N . SER B 1 284 ? 24.309 -0.973 54.812 1.00 23.07 ? 284 SER B N 1 ATOM 4972 C CA . SER B 1 284 ? 23.867 -2.342 54.501 1.00 23.21 ? 284 SER B CA 1 ATOM 4973 C C . SER B 1 284 ? 24.931 -3.410 54.366 1.00 31.84 ? 284 SER B C 1 ATOM 4974 O O . SER B 1 284 ? 24.781 -4.496 54.921 1.00 23.41 ? 284 SER B O 1 ATOM 4975 C CB . SER B 1 284 ? 22.972 -2.436 53.263 1.00 30.02 ? 284 SER B CB 1 ATOM 4976 O OG . SER B 1 284 ? 23.700 -2.310 52.030 1.00 21.23 ? 284 SER B OG 1 ATOM 4977 N N . ASP B 1 285 ? 25.977 -3.112 53.582 1.00 35.29 ? 285 ASP B N 1 ATOM 4978 C CA . ASP B 1 285 ? 27.041 -4.066 53.239 1.00 26.47 ? 285 ASP B CA 1 ATOM 4979 C C . ASP B 1 285 ? 26.464 -4.973 52.145 1.00 35.18 ? 285 ASP B C 1 ATOM 4980 O O . ASP B 1 285 ? 26.901 -6.104 51.957 1.00 34.43 ? 285 ASP B O 1 ATOM 4981 C CB . ASP B 1 285 ? 27.511 -4.973 54.425 1.00 14.64 ? 285 ASP B CB 1 ATOM 4982 C CG . ASP B 1 285 ? 28.879 -5.579 54.208 1.00 27.59 ? 285 ASP B CG 1 ATOM 4983 O OD1 . ASP B 1 285 ? 29.555 -5.342 53.217 1.00 28.91 ? 285 ASP B OD1 1 ATOM 4984 O OD2 . ASP B 1 285 ? 29.291 -6.348 55.194 1.00 31.78 ? 285 ASP B OD2 1 ATOM 4985 N N . GLY B 1 286 ? 25.438 -4.467 51.459 1.00 28.29 ? 286 GLY B N 1 ATOM 4986 C CA . GLY B 1 286 ? 24.751 -5.204 50.439 1.00 13.81 ? 286 GLY B CA 1 ATOM 4987 C C . GLY B 1 286 ? 25.685 -5.737 49.381 1.00 36.42 ? 286 GLY B C 1 ATOM 4988 O O . GLY B 1 286 ? 26.660 -5.081 48.993 1.00 30.48 ? 286 GLY B O 1 ATOM 4989 N N . ASN B 1 287 ? 25.320 -6.956 48.933 1.00 21.94 ? 287 ASN B N 1 ATOM 4990 C CA . ASN B 1 287 ? 26.033 -7.735 47.934 1.00 25.10 ? 287 ASN B CA 1 ATOM 4991 C C . ASN B 1 287 ? 27.335 -8.330 48.330 1.00 23.68 ? 287 ASN B C 1 ATOM 4992 O O . ASN B 1 287 ? 28.012 -8.868 47.495 1.00 23.02 ? 287 ASN B O 1 ATOM 4993 C CB . ASN B 1 287 ? 26.129 -7.079 46.546 1.00 46.31 ? 287 ASN B CB 1 ATOM 4994 C CG . ASN B 1 287 ? 24.982 -7.538 45.682 1.00 61.29 ? 287 ASN B CG 1 ATOM 4995 O OD1 . ASN B 1 287 ? 23.861 -7.794 46.157 1.00 86.60 ? 287 ASN B OD1 1 ATOM 4996 N ND2 . ASN B 1 287 ? 25.285 -7.656 44.385 1.00 98.27 ? 287 ASN B ND2 1 ATOM 4997 N N . GLY B 1 288 ? 27.696 -8.204 49.601 1.00 28.92 ? 288 GLY B N 1 ATOM 4998 C CA . GLY B 1 288 ? 28.890 -8.778 50.095 1.00 34.70 ? 288 GLY B CA 1 ATOM 4999 C C . GLY B 1 288 ? 28.509 -10.162 50.616 1.00 57.76 ? 288 GLY B C 1 ATOM 5000 O O . GLY B 1 288 ? 27.328 -10.529 50.690 1.00 51.17 ? 288 GLY B O 1 ATOM 5001 N N . SER B 1 289 ? 29.504 -10.942 50.989 1.00 48.79 ? 289 SER B N 1 ATOM 5002 C CA . SER B 1 289 ? 29.136 -12.224 51.499 1.00 41.32 ? 289 SER B CA 1 ATOM 5003 C C . SER B 1 289 ? 29.050 -12.154 53.010 1.00 57.71 ? 289 SER B C 1 ATOM 5004 O O . SER B 1 289 ? 29.649 -11.254 53.616 1.00 50.49 ? 289 SER B O 1 ATOM 5005 C CB . SER B 1 289 ? 30.119 -13.293 51.097 1.00 27.71 ? 289 SER B CB 1 ATOM 5006 O OG . SER B 1 289 ? 31.394 -12.954 51.595 1.00 34.03 ? 289 SER B OG 1 ATOM 5007 N N . GLN B 1 290 ? 28.285 -13.083 53.532 1.00 51.44 ? 290 GLN B N 1 ATOM 5008 C CA . GLN B 1 290 ? 28.109 -13.313 54.951 1.00 62.30 ? 290 GLN B CA 1 ATOM 5009 C C . GLN B 1 290 ? 28.844 -14.608 55.262 1.00 54.49 ? 290 GLN B C 1 ATOM 5010 O O . GLN B 1 290 ? 28.286 -15.730 55.222 1.00 45.69 ? 290 GLN B O 1 ATOM 5011 C CB . GLN B 1 290 ? 26.622 -13.260 55.400 1.00 68.54 ? 290 GLN B CB 1 ATOM 5012 C CG . GLN B 1 290 ? 25.886 -11.901 55.369 1.00 78.81 ? 290 GLN B CG 1 ATOM 5013 C CD . GLN B 1 290 ? 24.384 -11.958 55.003 1.00 100.00 ? 290 GLN B CD 1 ATOM 5014 O OE1 . GLN B 1 290 ? 23.725 -10.923 54.809 1.00 100.00 ? 290 GLN B OE1 1 ATOM 5015 N NE2 . GLN B 1 290 ? 23.811 -13.170 54.964 1.00 100.00 ? 290 GLN B NE2 1 ATOM 5016 N N . PRO B 1 291 ? 30.169 -14.435 55.432 1.00 49.29 ? 291 PRO B N 1 ATOM 5017 C CA . PRO B 1 291 ? 31.057 -15.546 55.749 1.00 54.55 ? 291 PRO B CA 1 ATOM 5018 C C . PRO B 1 291 ? 31.074 -15.765 57.238 1.00 67.45 ? 291 PRO B C 1 ATOM 5019 O O . PRO B 1 291 ? 31.054 -14.825 58.019 1.00 61.27 ? 291 PRO B O 1 ATOM 5020 C CB . PRO B 1 291 ? 32.471 -15.145 55.292 1.00 49.45 ? 291 PRO B CB 1 ATOM 5021 C CG . PRO B 1 291 ? 32.384 -13.674 54.926 1.00 55.68 ? 291 PRO B CG 1 ATOM 5022 C CD . PRO B 1 291 ? 30.954 -13.231 55.122 1.00 46.87 ? 291 PRO B CD 1 ATOM 5023 N N . PHE B 1 292 ? 31.100 -17.039 57.605 1.00 69.55 ? 292 PHE B N 1 ATOM 5024 C CA . PHE B 1 292 ? 31.131 -17.352 59.007 1.00 69.94 ? 292 PHE B CA 1 ATOM 5025 C C . PHE B 1 292 ? 32.318 -18.256 59.263 1.00 66.53 ? 292 PHE B C 1 ATOM 5026 O O . PHE B 1 292 ? 32.419 -19.343 58.696 1.00 64.07 ? 292 PHE B O 1 ATOM 5027 C CB . PHE B 1 292 ? 29.815 -17.905 59.560 1.00 78.81 ? 292 PHE B CB 1 ATOM 5028 C CG . PHE B 1 292 ? 28.669 -16.902 59.541 1.00 92.87 ? 292 PHE B CG 1 ATOM 5029 C CD1 . PHE B 1 292 ? 28.027 -16.520 58.361 1.00 89.17 ? 292 PHE B CD1 1 ATOM 5030 C CD2 . PHE B 1 292 ? 28.256 -16.290 60.727 1.00 100.00 ? 292 PHE B CD2 1 ATOM 5031 C CE1 . PHE B 1 292 ? 26.917 -15.658 58.354 1.00 94.92 ? 292 PHE B CE1 1 ATOM 5032 C CE2 . PHE B 1 292 ? 27.197 -15.378 60.728 1.00 100.00 ? 292 PHE B CE2 1 ATOM 5033 C CZ . PHE B 1 292 ? 26.530 -15.053 59.544 1.00 100.00 ? 292 PHE B CZ 1 ATOM 5034 N N . PHE B 1 293 ? 33.249 -17.784 60.093 1.00 57.87 ? 293 PHE B N 1 ATOM 5035 C CA . PHE B 1 293 ? 34.424 -18.553 60.431 1.00 52.31 ? 293 PHE B CA 1 ATOM 5036 C C . PHE B 1 293 ? 34.239 -19.254 61.774 1.00 65.11 ? 293 PHE B C 1 ATOM 5037 O O . PHE B 1 293 ? 33.542 -18.768 62.669 1.00 53.19 ? 293 PHE B O 1 ATOM 5038 C CB . PHE B 1 293 ? 35.722 -17.713 60.326 1.00 52.83 ? 293 PHE B CB 1 ATOM 5039 C CG . PHE B 1 293 ? 36.011 -17.348 58.882 1.00 63.81 ? 293 PHE B CG 1 ATOM 5040 C CD1 . PHE B 1 293 ? 35.397 -16.273 58.228 1.00 80.55 ? 293 PHE B CD1 1 ATOM 5041 C CD2 . PHE B 1 293 ? 36.890 -18.137 58.141 1.00 56.98 ? 293 PHE B CD2 1 ATOM 5042 C CE1 . PHE B 1 293 ? 35.669 -15.966 56.891 1.00 76.33 ? 293 PHE B CE1 1 ATOM 5043 C CE2 . PHE B 1 293 ? 37.174 -17.858 56.804 1.00 60.45 ? 293 PHE B CE2 1 ATOM 5044 C CZ . PHE B 1 293 ? 36.563 -16.768 56.181 1.00 68.29 ? 293 PHE B CZ 1 ATOM 5045 N N . ASP B 1 294 ? 34.869 -20.425 61.881 1.00 67.53 ? 294 ASP B N 1 ATOM 5046 C CA . ASP B 1 294 ? 34.838 -21.238 63.083 1.00 61.30 ? 294 ASP B CA 1 ATOM 5047 C C . ASP B 1 294 ? 35.949 -20.846 64.061 1.00 72.36 ? 294 ASP B C 1 ATOM 5048 O O . ASP B 1 294 ? 36.430 -19.713 64.088 1.00 62.06 ? 294 ASP B O 1 ATOM 5049 C CB . ASP B 1 294 ? 34.896 -22.753 62.778 1.00 68.04 ? 294 ASP B CB 1 ATOM 5050 C CG . ASP B 1 294 ? 36.251 -23.328 62.368 1.00 77.86 ? 294 ASP B CG 1 ATOM 5051 O OD1 . ASP B 1 294 ? 37.314 -22.749 62.576 1.00 73.64 ? 294 ASP B OD1 1 ATOM 5052 O OD2 . ASP B 1 294 ? 36.179 -24.511 61.815 1.00 90.18 ? 294 ASP B OD2 1 ATOM 5053 N N . ASP B 1 295 ? 36.340 -21.847 64.859 1.00 100.00 ? 295 ASP B N 1 ATOM 5054 C CA . ASP B 1 295 ? 37.364 -21.757 65.884 1.00 100.00 ? 295 ASP B CA 1 ATOM 5055 C C . ASP B 1 295 ? 38.773 -21.487 65.344 1.00 100.00 ? 295 ASP B C 1 ATOM 5056 O O . ASP B 1 295 ? 39.466 -20.566 65.761 1.00 100.00 ? 295 ASP B O 1 ATOM 5057 C CB . ASP B 1 295 ? 37.396 -23.019 66.790 1.00 100.00 ? 295 ASP B CB 1 ATOM 5058 C CG . ASP B 1 295 ? 36.188 -23.193 67.746 1.00 100.00 ? 295 ASP B CG 1 ATOM 5059 O OD1 . ASP B 1 295 ? 35.509 -22.270 68.150 1.00 100.00 ? 295 ASP B OD1 1 ATOM 5060 O OD2 . ASP B 1 295 ? 36.047 -24.446 68.108 1.00 100.00 ? 295 ASP B OD2 1 ATOM 5061 N N . GLU B 1 296 ? 39.183 -22.343 64.383 1.00 84.73 ? 296 GLU B N 1 ATOM 5062 C CA . GLU B 1 296 ? 40.500 -22.288 63.771 1.00 72.16 ? 296 GLU B CA 1 ATOM 5063 C C . GLU B 1 296 ? 40.588 -21.425 62.522 1.00 68.53 ? 296 GLU B C 1 ATOM 5064 O O . GLU B 1 296 ? 41.460 -21.637 61.674 1.00 77.18 ? 296 GLU B O 1 ATOM 5065 C CB . GLU B 1 296 ? 41.047 -23.717 63.550 1.00 71.40 ? 296 GLU B CB 1 ATOM 5066 C CG . GLU B 1 296 ? 40.831 -24.599 64.799 1.00 100.00 ? 296 GLU B CG 1 ATOM 5067 C CD . GLU B 1 296 ? 40.911 -26.082 64.580 1.00 100.00 ? 296 GLU B CD 1 ATOM 5068 O OE1 . GLU B 1 296 ? 41.209 -26.621 63.497 1.00 100.00 ? 296 GLU B OE1 1 ATOM 5069 O OE2 . GLU B 1 296 ? 40.592 -26.769 65.675 1.00 100.00 ? 296 GLU B OE2 1 ATOM 5070 N N . GLY B 1 297 ? 39.682 -20.452 62.432 1.00 69.87 ? 297 GLY B N 1 ATOM 5071 C CA . GLY B 1 297 ? 39.630 -19.531 61.297 1.00 78.07 ? 297 GLY B CA 1 ATOM 5072 C C . GLY B 1 297 ? 39.137 -20.209 60.004 1.00 78.10 ? 297 GLY B C 1 ATOM 5073 O O . GLY B 1 297 ? 39.445 -19.773 58.881 1.00 69.68 ? 297 GLY B O 1 ATOM 5074 N N . ASN B 1 298 ? 38.386 -21.284 60.196 1.00 68.70 ? 298 ASN B N 1 ATOM 5075 C CA . ASN B 1 298 ? 37.857 -22.057 59.100 1.00 60.51 ? 298 ASN B CA 1 ATOM 5076 C C . ASN B 1 298 ? 36.438 -21.612 58.763 1.00 56.62 ? 298 ASN B C 1 ATOM 5077 O O . ASN B 1 298 ? 35.641 -21.423 59.672 1.00 51.49 ? 298 ASN B O 1 ATOM 5078 C CB . ASN B 1 298 ? 38.013 -23.572 59.376 1.00 60.81 ? 298 ASN B CB 1 ATOM 5079 C CG . ASN B 1 298 ? 39.467 -24.042 59.307 1.00 100.00 ? 298 ASN B CG 1 ATOM 5080 O OD1 . ASN B 1 298 ? 40.345 -23.368 58.713 1.00 100.00 ? 298 ASN B OD1 1 ATOM 5081 N ND2 . ASN B 1 298 ? 39.725 -25.207 59.933 1.00 100.00 ? 298 ASN B ND2 1 ATOM 5082 N N . LEU B 1 299 ? 36.157 -21.414 57.461 1.00 74.25 ? 299 LEU B N 1 ATOM 5083 C CA . LEU B 1 299 ? 34.825 -21.002 57.008 1.00 74.93 ? 299 LEU B CA 1 ATOM 5084 C C . LEU B 1 299 ? 33.819 -22.117 57.218 1.00 74.75 ? 299 LEU B C 1 ATOM 5085 O O . LEU B 1 299 ? 34.118 -23.307 57.184 1.00 85.58 ? 299 LEU B O 1 ATOM 5086 C CB . LEU B 1 299 ? 34.755 -20.461 55.559 1.00 74.26 ? 299 LEU B CB 1 ATOM 5087 C CG . LEU B 1 299 ? 33.317 -20.307 55.045 1.00 73.84 ? 299 LEU B CG 1 ATOM 5088 C CD1 . LEU B 1 299 ? 33.071 -18.869 54.612 1.00 79.05 ? 299 LEU B CD1 1 ATOM 5089 C CD2 . LEU B 1 299 ? 33.042 -21.240 53.869 1.00 77.56 ? 299 LEU B CD2 1 ATOM 5090 N N . THR B 1 300 ? 32.593 -21.724 57.474 1.00 73.87 ? 300 THR B N 1 ATOM 5091 C CA . THR B 1 300 ? 31.584 -22.721 57.707 1.00 80.70 ? 300 THR B CA 1 ATOM 5092 C C . THR B 1 300 ? 30.338 -22.462 56.884 1.00 80.34 ? 300 THR B C 1 ATOM 5093 O O . THR B 1 300 ? 29.844 -23.284 56.109 1.00 80.85 ? 300 THR B O 1 ATOM 5094 C CB . THR B 1 300 ? 31.324 -22.800 59.229 1.00 89.05 ? 300 THR B CB 1 ATOM 5095 O OG1 . THR B 1 300 ? 30.999 -21.526 59.756 1.00 91.52 ? 300 THR B OG1 1 ATOM 5096 C CG2 . THR B 1 300 ? 32.609 -23.277 59.901 1.00 70.10 ? 300 THR B CG2 1 ATOM 5097 N N . HIS B 1 301 ? 29.862 -21.258 57.065 1.00 69.43 ? 301 HIS B N 1 ATOM 5098 C CA . HIS B 1 301 ? 28.686 -20.802 56.383 1.00 76.69 ? 301 HIS B CA 1 ATOM 5099 C C . HIS B 1 301 ? 29.050 -19.538 55.607 1.00 58.46 ? 301 HIS B C 1 ATOM 5100 O O . HIS B 1 301 ? 29.956 -18.784 55.986 1.00 44.20 ? 301 HIS B O 1 ATOM 5101 C CB . HIS B 1 301 ? 27.548 -20.668 57.443 1.00 87.52 ? 301 HIS B CB 1 ATOM 5102 C CG . HIS B 1 301 ? 26.313 -19.838 57.059 1.00 100.00 ? 301 HIS B CG 1 ATOM 5103 N ND1 . HIS B 1 301 ? 26.288 -18.507 57.454 1.00 100.00 ? 301 HIS B ND1 1 ATOM 5104 C CD2 . HIS B 1 301 ? 25.151 -20.132 56.443 1.00 100.00 ? 301 HIS B CD2 1 ATOM 5105 C CE1 . HIS B 1 301 ? 25.124 -18.021 56.999 1.00 100.00 ? 301 HIS B CE1 1 ATOM 5106 N NE2 . HIS B 1 301 ? 24.411 -18.943 56.382 1.00 100.00 ? 301 HIS B NE2 1 ATOM 5107 N N . ILE B 1 302 ? 28.358 -19.342 54.488 1.00 69.46 ? 302 ILE B N 1 ATOM 5108 C CA . ILE B 1 302 ? 28.531 -18.192 53.596 1.00 71.90 ? 302 ILE B CA 1 ATOM 5109 C C . ILE B 1 302 ? 27.213 -17.771 52.899 1.00 70.15 ? 302 ILE B C 1 ATOM 5110 O O . ILE B 1 302 ? 26.570 -18.532 52.179 1.00 64.53 ? 302 ILE B O 1 ATOM 5111 C CB . ILE B 1 302 ? 29.702 -18.323 52.589 1.00 75.97 ? 302 ILE B CB 1 ATOM 5112 C CG1 . ILE B 1 302 ? 30.012 -16.978 51.933 1.00 74.11 ? 302 ILE B CG1 1 ATOM 5113 C CG2 . ILE B 1 302 ? 29.411 -19.334 51.480 1.00 70.94 ? 302 ILE B CG2 1 ATOM 5114 C CD1 . ILE B 1 302 ? 31.503 -16.713 51.737 1.00 51.66 ? 302 ILE B CD1 1 ATOM 5115 N N . GLY B 1 303 ? 26.815 -16.519 53.123 1.00 70.15 ? 303 GLY B N 1 ATOM 5116 C CA . GLY B 1 303 ? 25.602 -16.017 52.475 1.00 69.18 ? 303 GLY B CA 1 ATOM 5117 C C . GLY B 1 303 ? 25.827 -14.667 51.768 1.00 67.54 ? 303 GLY B C 1 ATOM 5118 O O . GLY B 1 303 ? 26.962 -14.158 51.705 1.00 49.73 ? 303 GLY B O 1 ATOM 5119 N N . VAL B 1 304 ? 24.730 -14.073 51.251 1.00 69.74 ? 304 VAL B N 1 ATOM 5120 C CA . VAL B 1 304 ? 24.799 -12.755 50.591 1.00 64.55 ? 304 VAL B CA 1 ATOM 5121 C C . VAL B 1 304 ? 23.741 -11.749 51.048 1.00 56.74 ? 304 VAL B C 1 ATOM 5122 O O . VAL B 1 304 ? 22.525 -11.984 51.029 1.00 43.16 ? 304 VAL B O 1 ATOM 5123 C CB . VAL B 1 304 ? 24.981 -12.722 49.080 1.00 53.42 ? 304 VAL B CB 1 ATOM 5124 C CG1 . VAL B 1 304 ? 23.823 -13.444 48.408 1.00 48.96 ? 304 VAL B CG1 1 ATOM 5125 C CG2 . VAL B 1 304 ? 24.999 -11.280 48.573 1.00 47.83 ? 304 VAL B CG2 1 ATOM 5126 N N . ALA B 1 305 ? 24.247 -10.591 51.457 1.00 40.00 ? 305 ALA B N 1 ATOM 5127 C CA . ALA B 1 305 ? 23.412 -9.529 51.945 1.00 31.69 ? 305 ALA B CA 1 ATOM 5128 C C . ALA B 1 305 ? 22.610 -8.844 50.860 1.00 34.42 ? 305 ALA B C 1 ATOM 5129 O O . ALA B 1 305 ? 23.058 -8.739 49.726 1.00 29.14 ? 305 ALA B O 1 ATOM 5130 C CB . ALA B 1 305 ? 24.238 -8.526 52.724 1.00 29.11 ? 305 ALA B CB 1 ATOM 5131 N N . GLY B 1 306 ? 21.435 -8.371 51.255 1.00 22.79 ? 306 GLY B N 1 ATOM 5132 C CA . GLY B 1 306 ? 20.515 -7.620 50.412 1.00 25.70 ? 306 GLY B CA 1 ATOM 5133 C C . GLY B 1 306 ? 20.342 -6.256 51.102 1.00 32.85 ? 306 GLY B C 1 ATOM 5134 O O . GLY B 1 306 ? 21.045 -5.987 52.067 1.00 41.78 ? 306 GLY B O 1 ATOM 5135 N N . PHE B 1 307 ? 19.413 -5.418 50.638 1.00 27.95 ? 307 PHE B N 1 ATOM 5136 C CA . PHE B 1 307 ? 19.167 -4.071 51.164 1.00 26.77 ? 307 PHE B CA 1 ATOM 5137 C C . PHE B 1 307 ? 17.940 -3.830 52.049 1.00 38.78 ? 307 PHE B C 1 ATOM 5138 O O . PHE B 1 307 ? 17.769 -2.730 52.632 1.00 21.93 ? 307 PHE B O 1 ATOM 5139 C CB . PHE B 1 307 ? 19.184 -3.065 50.036 1.00 28.24 ? 307 PHE B CB 1 ATOM 5140 C CG . PHE B 1 307 ? 20.393 -3.268 49.156 1.00 31.88 ? 307 PHE B CG 1 ATOM 5141 C CD1 . PHE B 1 307 ? 20.368 -4.219 48.137 1.00 27.28 ? 307 PHE B CD1 1 ATOM 5142 C CD2 . PHE B 1 307 ? 21.569 -2.530 49.311 1.00 39.61 ? 307 PHE B CD2 1 ATOM 5143 C CE1 . PHE B 1 307 ? 21.468 -4.427 47.307 1.00 27.50 ? 307 PHE B CE1 1 ATOM 5144 C CE2 . PHE B 1 307 ? 22.676 -2.713 48.476 1.00 25.41 ? 307 PHE B CE2 1 ATOM 5145 C CZ . PHE B 1 307 ? 22.630 -3.684 47.478 1.00 24.83 ? 307 PHE B CZ 1 ATOM 5146 N N . GLU B 1 308 ? 17.090 -4.841 52.172 1.00 32.18 ? 308 GLU B N 1 ATOM 5147 C CA . GLU B 1 308 ? 15.873 -4.753 52.980 1.00 23.46 ? 308 GLU B CA 1 ATOM 5148 C C . GLU B 1 308 ? 16.100 -4.418 54.420 1.00 21.29 ? 308 GLU B C 1 ATOM 5149 O O . GLU B 1 308 ? 15.273 -3.788 55.065 1.00 37.20 ? 308 GLU B O 1 ATOM 5150 C CB . GLU B 1 308 ? 15.070 -6.064 52.937 1.00 27.38 ? 308 GLU B CB 1 ATOM 5151 C CG . GLU B 1 308 ? 15.819 -7.245 53.614 1.00 35.81 ? 308 GLU B CG 1 ATOM 5152 C CD . GLU B 1 308 ? 16.859 -7.877 52.726 1.00 62.50 ? 308 GLU B CD 1 ATOM 5153 O OE1 . GLU B 1 308 ? 17.067 -7.560 51.582 1.00 63.86 ? 308 GLU B OE1 1 ATOM 5154 O OE2 . GLU B 1 308 ? 17.531 -8.824 53.299 1.00 51.73 ? 308 GLU B OE2 1 ATOM 5155 N N . THR B 1 309 ? 17.209 -4.862 54.962 1.00 27.60 ? 309 THR B N 1 ATOM 5156 C CA . THR B 1 309 ? 17.424 -4.556 56.349 1.00 24.15 ? 309 THR B CA 1 ATOM 5157 C C . THR B 1 309 ? 17.482 -3.058 56.618 1.00 29.00 ? 309 THR B C 1 ATOM 5158 O O . THR B 1 309 ? 17.428 -2.616 57.746 1.00 39.92 ? 309 THR B O 1 ATOM 5159 C CB . THR B 1 309 ? 18.692 -5.228 56.839 1.00 26.15 ? 309 THR B CB 1 ATOM 5160 O OG1 . THR B 1 309 ? 19.731 -4.885 55.953 1.00 35.10 ? 309 THR B OG1 1 ATOM 5161 C CG2 . THR B 1 309 ? 18.467 -6.720 56.798 1.00 35.36 ? 309 THR B CG2 1 ATOM 5162 N N . LEU B 1 310 ? 17.604 -2.256 55.600 1.00 24.14 ? 310 LEU B N 1 ATOM 5163 C CA . LEU B 1 310 ? 17.709 -0.844 55.895 1.00 27.78 ? 310 LEU B CA 1 ATOM 5164 C C . LEU B 1 310 ? 16.433 -0.325 56.483 1.00 31.95 ? 310 LEU B C 1 ATOM 5165 O O . LEU B 1 310 ? 16.451 0.186 57.583 1.00 28.22 ? 310 LEU B O 1 ATOM 5166 C CB . LEU B 1 310 ? 18.092 -0.006 54.668 1.00 23.11 ? 310 LEU B CB 1 ATOM 5167 C CG . LEU B 1 310 ? 19.509 -0.290 54.171 1.00 25.53 ? 310 LEU B CG 1 ATOM 5168 C CD1 . LEU B 1 310 ? 19.755 0.475 52.887 1.00 20.21 ? 310 LEU B CD1 1 ATOM 5169 C CD2 . LEU B 1 310 ? 20.528 0.197 55.192 1.00 22.64 ? 310 LEU B CD2 1 ATOM 5170 N N . LEU B 1 311 ? 15.369 -0.455 55.704 1.00 23.17 ? 311 LEU B N 1 ATOM 5171 C CA . LEU B 1 311 ? 14.057 -0.026 56.078 1.00 22.38 ? 311 LEU B CA 1 ATOM 5172 C C . LEU B 1 311 ? 13.617 -0.754 57.312 1.00 28.28 ? 311 LEU B C 1 ATOM 5173 O O . LEU B 1 311 ? 13.071 -0.202 58.278 1.00 34.42 ? 311 LEU B O 1 ATOM 5174 C CB . LEU B 1 311 ? 13.063 -0.398 54.981 1.00 28.47 ? 311 LEU B CB 1 ATOM 5175 C CG . LEU B 1 311 ? 11.709 0.270 55.183 1.00 26.64 ? 311 LEU B CG 1 ATOM 5176 C CD1 . LEU B 1 311 ? 11.910 1.770 55.451 1.00 18.06 ? 311 LEU B CD1 1 ATOM 5177 C CD2 . LEU B 1 311 ? 10.767 0.016 54.001 1.00 22.41 ? 311 LEU B CD2 1 ATOM 5178 N N . GLU B 1 312 ? 13.847 -2.030 57.274 1.00 28.80 ? 312 GLU B N 1 ATOM 5179 C CA . GLU B 1 312 ? 13.428 -2.773 58.440 1.00 32.21 ? 312 GLU B CA 1 ATOM 5180 C C . GLU B 1 312 ? 13.937 -2.157 59.733 1.00 31.96 ? 312 GLU B C 1 ATOM 5181 O O . GLU B 1 312 ? 13.302 -2.234 60.794 1.00 37.93 ? 312 GLU B O 1 ATOM 5182 C CB . GLU B 1 312 ? 13.942 -4.229 58.382 1.00 28.18 ? 312 GLU B CB 1 ATOM 5183 C CG . GLU B 1 312 ? 13.067 -5.206 57.584 1.00 41.25 ? 312 GLU B CG 1 ATOM 5184 C CD . GLU B 1 312 ? 13.702 -6.568 57.478 1.00 100.00 ? 312 GLU B CD 1 ATOM 5185 O OE1 . GLU B 1 312 ? 14.588 -6.929 58.272 1.00 63.26 ? 312 GLU B OE1 1 ATOM 5186 O OE2 . GLU B 1 312 ? 13.229 -7.313 56.491 1.00 100.00 ? 312 GLU B OE2 1 ATOM 5187 N N . THR B 1 313 ? 15.123 -1.576 59.651 1.00 23.09 ? 313 THR B N 1 ATOM 5188 C CA . THR B 1 313 ? 15.722 -1.040 60.849 1.00 20.29 ? 313 THR B CA 1 ATOM 5189 C C . THR B 1 313 ? 15.005 0.162 61.345 1.00 31.35 ? 313 THR B C 1 ATOM 5190 O O . THR B 1 313 ? 14.759 0.326 62.544 1.00 31.85 ? 313 THR B O 1 ATOM 5191 C CB . THR B 1 313 ? 17.213 -0.847 60.696 1.00 32.80 ? 313 THR B CB 1 ATOM 5192 O OG1 . THR B 1 313 ? 17.708 -2.136 60.418 1.00 39.98 ? 313 THR B OG1 1 ATOM 5193 C CG2 . THR B 1 313 ? 17.788 -0.395 62.034 1.00 27.96 ? 313 THR B CG2 1 ATOM 5194 N N . VAL B 1 314 ? 14.636 0.961 60.376 1.00 29.17 ? 314 VAL B N 1 ATOM 5195 C CA . VAL B 1 314 ? 13.896 2.153 60.678 1.00 30.80 ? 314 VAL B CA 1 ATOM 5196 C C . VAL B 1 314 ? 12.554 1.776 61.313 1.00 36.05 ? 314 VAL B C 1 ATOM 5197 O O . VAL B 1 314 ? 12.187 2.313 62.340 1.00 32.10 ? 314 VAL B O 1 ATOM 5198 C CB . VAL B 1 314 ? 13.700 2.892 59.367 1.00 36.82 ? 314 VAL B CB 1 ATOM 5199 C CG1 . VAL B 1 314 ? 12.590 3.927 59.452 1.00 42.39 ? 314 VAL B CG1 1 ATOM 5200 C CG2 . VAL B 1 314 ? 14.990 3.565 58.985 1.00 32.37 ? 314 VAL B CG2 1 ATOM 5201 N N . GLN B 1 315 ? 11.833 0.848 60.676 1.00 32.10 ? 315 GLN B N 1 ATOM 5202 C CA . GLN B 1 315 ? 10.545 0.410 61.170 1.00 29.32 ? 315 GLN B CA 1 ATOM 5203 C C . GLN B 1 315 ? 10.614 -0.028 62.617 1.00 37.41 ? 315 GLN B C 1 ATOM 5204 O O . GLN B 1 315 ? 9.811 0.362 63.460 1.00 42.52 ? 315 GLN B O 1 ATOM 5205 C CB . GLN B 1 315 ? 10.020 -0.739 60.320 1.00 35.15 ? 315 GLN B CB 1 ATOM 5206 C CG . GLN B 1 315 ? 9.625 -0.293 58.889 1.00 20.98 ? 315 GLN B CG 1 ATOM 5207 C CD . GLN B 1 315 ? 9.405 -1.512 58.035 1.00 34.22 ? 315 GLN B CD 1 ATOM 5208 O OE1 . GLN B 1 315 ? 9.722 -2.609 58.518 1.00 24.96 ? 315 GLN B OE1 1 ATOM 5209 N NE2 . GLN B 1 315 ? 8.864 -1.337 56.814 1.00 20.64 ? 315 GLN B NE2 1 ATOM 5210 N N . VAL B 1 316 ? 11.609 -0.835 62.905 1.00 30.04 ? 316 VAL B N 1 ATOM 5211 C CA . VAL B 1 316 ? 11.842 -1.369 64.238 1.00 30.86 ? 316 VAL B CA 1 ATOM 5212 C C . VAL B 1 316 ? 11.995 -0.293 65.287 1.00 34.25 ? 316 VAL B C 1 ATOM 5213 O O . VAL B 1 316 ? 11.356 -0.242 66.330 1.00 43.17 ? 316 VAL B O 1 ATOM 5214 C CB . VAL B 1 316 ? 13.098 -2.234 64.221 1.00 26.80 ? 316 VAL B CB 1 ATOM 5215 C CG1 . VAL B 1 316 ? 13.542 -2.589 65.620 1.00 31.48 ? 316 VAL B CG1 1 ATOM 5216 C CG2 . VAL B 1 316 ? 12.781 -3.510 63.465 1.00 25.42 ? 316 VAL B CG2 1 ATOM 5217 N N . LEU B 1 317 ? 12.909 0.569 64.977 1.00 41.13 ? 317 LEU B N 1 ATOM 5218 C CA . LEU B 1 317 ? 13.226 1.687 65.834 1.00 42.28 ? 317 LEU B CA 1 ATOM 5219 C C . LEU B 1 317 ? 11.964 2.401 66.305 1.00 42.07 ? 317 LEU B C 1 ATOM 5220 O O . LEU B 1 317 ? 11.808 2.714 67.501 1.00 37.65 ? 317 LEU B O 1 ATOM 5221 C CB . LEU B 1 317 ? 14.087 2.696 65.049 1.00 32.43 ? 317 LEU B CB 1 ATOM 5222 C CG . LEU B 1 317 ? 15.562 2.357 65.066 1.00 37.53 ? 317 LEU B CG 1 ATOM 5223 C CD1 . LEU B 1 317 ? 16.242 3.266 64.070 1.00 27.45 ? 317 LEU B CD1 1 ATOM 5224 C CD2 . LEU B 1 317 ? 16.166 2.550 66.463 1.00 33.74 ? 317 LEU B CD2 1 ATOM 5225 N N . VAL B 1 318 ? 11.113 2.708 65.326 1.00 26.21 ? 318 VAL B N 1 ATOM 5226 C CA . VAL B 1 318 ? 9.879 3.386 65.587 1.00 32.66 ? 318 VAL B CA 1 ATOM 5227 C C . VAL B 1 318 ? 8.999 2.452 66.340 1.00 38.38 ? 318 VAL B C 1 ATOM 5228 O O . VAL B 1 318 ? 8.713 2.646 67.526 1.00 45.15 ? 318 VAL B O 1 ATOM 5229 C CB . VAL B 1 318 ? 9.246 3.860 64.304 1.00 44.58 ? 318 VAL B CB 1 ATOM 5230 C CG1 . VAL B 1 318 ? 7.827 4.345 64.557 1.00 45.94 ? 318 VAL B CG1 1 ATOM 5231 C CG2 . VAL B 1 318 ? 10.112 5.017 63.825 1.00 47.10 ? 318 VAL B CG2 1 ATOM 5232 N N . LYS B 1 319 ? 8.651 1.414 65.628 1.00 49.96 ? 319 LYS B N 1 ATOM 5233 C CA . LYS B 1 319 ? 7.801 0.399 66.179 1.00 53.69 ? 319 LYS B CA 1 ATOM 5234 C C . LYS B 1 319 ? 8.172 -0.030 67.590 1.00 51.02 ? 319 LYS B C 1 ATOM 5235 O O . LYS B 1 319 ? 7.465 0.288 68.532 1.00 64.23 ? 319 LYS B O 1 ATOM 5236 C CB . LYS B 1 319 ? 7.520 -0.741 65.213 1.00 62.45 ? 319 LYS B CB 1 ATOM 5237 C CG . LYS B 1 319 ? 7.367 -2.115 65.829 1.00 53.24 ? 319 LYS B CG 1 ATOM 5238 C CD . LYS B 1 319 ? 7.180 -3.194 64.769 1.00 100.00 ? 319 LYS B CD 1 ATOM 5239 C CE . LYS B 1 319 ? 7.604 -4.605 65.216 1.00 100.00 ? 319 LYS B CE 1 ATOM 5240 N NZ . LYS B 1 319 ? 8.287 -5.393 64.161 1.00 100.00 ? 319 LYS B NZ 1 ATOM 5241 N N . ASP B 1 320 ? 9.292 -0.726 67.766 1.00 49.92 ? 320 ASP B N 1 ATOM 5242 C CA . ASP B 1 320 ? 9.668 -1.252 69.077 1.00 35.76 ? 320 ASP B CA 1 ATOM 5243 C C . ASP B 1 320 ? 10.608 -0.427 69.920 1.00 35.51 ? 320 ASP B C 1 ATOM 5244 O O . ASP B 1 320 ? 11.020 -0.868 71.008 1.00 30.42 ? 320 ASP B O 1 ATOM 5245 C CB . ASP B 1 320 ? 10.301 -2.668 68.971 1.00 42.58 ? 320 ASP B CB 1 ATOM 5246 C CG . ASP B 1 320 ? 9.647 -3.662 68.025 1.00 78.41 ? 320 ASP B CG 1 ATOM 5247 O OD1 . ASP B 1 320 ? 8.443 -3.745 67.837 1.00 100.00 ? 320 ASP B OD1 1 ATOM 5248 O OD2 . ASP B 1 320 ? 10.525 -4.457 67.456 1.00 72.27 ? 320 ASP B OD2 1 ATOM 5249 N N . TYR B 1 321 ? 10.998 0.755 69.479 1.00 28.24 ? 321 TYR B N 1 ATOM 5250 C CA . TYR B 1 321 ? 11.978 1.459 70.315 1.00 22.95 ? 321 TYR B CA 1 ATOM 5251 C C . TYR B 1 321 ? 11.711 2.868 70.760 1.00 38.91 ? 321 TYR B C 1 ATOM 5252 O O . TYR B 1 321 ? 12.625 3.527 71.294 1.00 32.57 ? 321 TYR B O 1 ATOM 5253 C CB . TYR B 1 321 ? 13.338 1.465 69.624 1.00 34.30 ? 321 TYR B CB 1 ATOM 5254 C CG . TYR B 1 321 ? 14.098 0.154 69.787 1.00 46.30 ? 321 TYR B CG 1 ATOM 5255 C CD1 . TYR B 1 321 ? 13.898 -0.953 68.951 1.00 42.35 ? 321 TYR B CD1 1 ATOM 5256 C CD2 . TYR B 1 321 ? 15.033 0.040 70.821 1.00 38.40 ? 321 TYR B CD2 1 ATOM 5257 C CE1 . TYR B 1 321 ? 14.610 -2.142 69.139 1.00 37.89 ? 321 TYR B CE1 1 ATOM 5258 C CE2 . TYR B 1 321 ? 15.751 -1.141 71.021 1.00 35.78 ? 321 TYR B CE2 1 ATOM 5259 C CZ . TYR B 1 321 ? 15.549 -2.235 70.172 1.00 60.55 ? 321 TYR B CZ 1 ATOM 5260 O OH . TYR B 1 321 ? 16.260 -3.398 70.348 1.00 89.80 ? 321 TYR B OH 1 ATOM 5261 N N . ASP B 1 322 ? 10.484 3.327 70.564 1.00 47.18 ? 322 ASP B N 1 ATOM 5262 C CA . ASP B 1 322 ? 10.148 4.669 70.992 1.00 55.28 ? 322 ASP B CA 1 ATOM 5263 C C . ASP B 1 322 ? 10.913 5.728 70.194 1.00 63.34 ? 322 ASP B C 1 ATOM 5264 O O . ASP B 1 322 ? 11.170 6.847 70.633 1.00 67.41 ? 322 ASP B O 1 ATOM 5265 C CB . ASP B 1 322 ? 10.388 4.889 72.510 1.00 62.85 ? 322 ASP B CB 1 ATOM 5266 C CG . ASP B 1 322 ? 9.888 6.233 73.029 1.00 94.47 ? 322 ASP B CG 1 ATOM 5267 O OD1 . ASP B 1 322 ? 10.610 7.095 73.598 1.00 71.12 ? 322 ASP B OD1 1 ATOM 5268 O OD2 . ASP B 1 322 ? 8.611 6.424 72.758 1.00 87.74 ? 322 ASP B OD2 1 ATOM 5269 N N . PHE B 1 323 ? 11.303 5.416 68.991 1.00 45.69 ? 323 PHE B N 1 ATOM 5270 C CA . PHE B 1 323 ? 11.999 6.480 68.281 1.00 32.81 ? 323 PHE B CA 1 ATOM 5271 C C . PHE B 1 323 ? 10.998 7.269 67.459 1.00 34.67 ? 323 PHE B C 1 ATOM 5272 O O . PHE B 1 323 ? 9.983 6.744 67.037 1.00 30.29 ? 323 PHE B O 1 ATOM 5273 C CB . PHE B 1 323 ? 13.044 5.905 67.298 1.00 34.37 ? 323 PHE B CB 1 ATOM 5274 C CG . PHE B 1 323 ? 14.438 5.821 67.863 1.00 29.85 ? 323 PHE B CG 1 ATOM 5275 C CD1 . PHE B 1 323 ? 14.757 4.949 68.910 1.00 43.54 ? 323 PHE B CD1 1 ATOM 5276 C CD2 . PHE B 1 323 ? 15.446 6.625 67.334 1.00 36.88 ? 323 PHE B CD2 1 ATOM 5277 C CE1 . PHE B 1 323 ? 16.039 4.853 69.455 1.00 39.78 ? 323 PHE B CE1 1 ATOM 5278 C CE2 . PHE B 1 323 ? 16.729 6.559 67.882 1.00 46.95 ? 323 PHE B CE2 1 ATOM 5279 C CZ . PHE B 1 323 ? 17.027 5.681 68.929 1.00 35.60 ? 323 PHE B CZ 1 ATOM 5280 N N . SER B 1 324 ? 11.299 8.530 67.215 1.00 36.20 ? 324 SER B N 1 ATOM 5281 C CA . SER B 1 324 ? 10.454 9.339 66.360 1.00 36.38 ? 324 SER B CA 1 ATOM 5282 C C . SER B 1 324 ? 10.870 9.021 64.925 1.00 37.34 ? 324 SER B C 1 ATOM 5283 O O . SER B 1 324 ? 12.036 8.721 64.636 1.00 26.94 ? 324 SER B O 1 ATOM 5284 C CB . SER B 1 324 ? 10.692 10.825 66.565 1.00 25.10 ? 324 SER B CB 1 ATOM 5285 O OG . SER B 1 324 ? 11.893 11.214 65.926 1.00 56.29 ? 324 SER B OG 1 ATOM 5286 N N . ILE B 1 325 ? 9.938 9.108 64.013 1.00 29.29 ? 325 ILE B N 1 ATOM 5287 C CA . ILE B 1 325 ? 10.285 8.837 62.654 1.00 24.47 ? 325 ILE B CA 1 ATOM 5288 C C . ILE B 1 325 ? 11.434 9.709 62.242 1.00 36.21 ? 325 ILE B C 1 ATOM 5289 O O . ILE B 1 325 ? 12.364 9.306 61.541 1.00 22.77 ? 325 ILE B O 1 ATOM 5290 C CB . ILE B 1 325 ? 9.127 9.138 61.750 1.00 22.56 ? 325 ILE B CB 1 ATOM 5291 C CG1 . ILE B 1 325 ? 7.973 8.239 62.118 1.00 32.02 ? 325 ILE B CG1 1 ATOM 5292 C CG2 . ILE B 1 325 ? 9.525 8.852 60.309 1.00 21.43 ? 325 ILE B CG2 1 ATOM 5293 C CD1 . ILE B 1 325 ? 6.952 8.103 60.988 1.00 44.94 ? 325 ILE B CD1 1 ATOM 5294 N N . SER B 1 326 ? 11.330 10.941 62.662 1.00 29.86 ? 326 SER B N 1 ATOM 5295 C CA . SER B 1 326 ? 12.406 11.857 62.319 1.00 24.48 ? 326 SER B CA 1 ATOM 5296 C C . SER B 1 326 ? 13.737 11.247 62.720 1.00 33.67 ? 326 SER B C 1 ATOM 5297 O O . SER B 1 326 ? 14.662 11.069 61.927 1.00 34.66 ? 326 SER B O 1 ATOM 5298 C CB . SER B 1 326 ? 12.216 13.176 63.077 1.00 26.34 ? 326 SER B CB 1 ATOM 5299 O OG . SER B 1 326 ? 11.660 14.195 62.257 1.00 56.83 ? 326 SER B OG 1 ATOM 5300 N N . ASP B 1 327 ? 13.808 10.932 64.007 1.00 33.18 ? 327 ASP B N 1 ATOM 5301 C CA . ASP B 1 327 ? 15.007 10.378 64.570 1.00 34.17 ? 327 ASP B CA 1 ATOM 5302 C C . ASP B 1 327 ? 15.440 9.087 63.910 1.00 39.82 ? 327 ASP B C 1 ATOM 5303 O O . ASP B 1 327 ? 16.606 8.853 63.659 1.00 31.38 ? 327 ASP B O 1 ATOM 5304 C CB . ASP B 1 327 ? 14.833 10.223 66.081 1.00 34.77 ? 327 ASP B CB 1 ATOM 5305 C CG . ASP B 1 327 ? 15.101 11.551 66.719 1.00 38.54 ? 327 ASP B CG 1 ATOM 5306 O OD1 . ASP B 1 327 ? 15.504 12.509 66.050 1.00 30.51 ? 327 ASP B OD1 1 ATOM 5307 O OD2 . ASP B 1 327 ? 14.835 11.578 68.008 1.00 52.01 ? 327 ASP B OD2 1 ATOM 5308 N N . ALA B 1 328 ? 14.481 8.253 63.621 1.00 28.82 ? 328 ALA B N 1 ATOM 5309 C CA . ALA B 1 328 ? 14.772 7.003 63.045 1.00 32.62 ? 328 ALA B CA 1 ATOM 5310 C C . ALA B 1 328 ? 15.431 7.117 61.678 1.00 33.50 ? 328 ALA B C 1 ATOM 5311 O O . ALA B 1 328 ? 16.247 6.254 61.324 1.00 30.71 ? 328 ALA B O 1 ATOM 5312 C CB . ALA B 1 328 ? 13.528 6.133 63.045 1.00 38.45 ? 328 ALA B CB 1 ATOM 5313 N N . LEU B 1 329 ? 15.131 8.183 60.942 1.00 28.41 ? 329 LEU B N 1 ATOM 5314 C CA . LEU B 1 329 ? 15.699 8.342 59.595 1.00 27.97 ? 329 LEU B CA 1 ATOM 5315 C C . LEU B 1 329 ? 17.103 8.913 59.470 1.00 31.02 ? 329 LEU B C 1 ATOM 5316 O O . LEU B 1 329 ? 17.843 8.659 58.505 1.00 29.48 ? 329 LEU B O 1 ATOM 5317 C CB . LEU B 1 329 ? 14.820 9.300 58.792 1.00 24.92 ? 329 LEU B CB 1 ATOM 5318 C CG . LEU B 1 329 ? 13.440 8.806 58.486 1.00 26.07 ? 329 LEU B CG 1 ATOM 5319 C CD1 . LEU B 1 329 ? 12.719 10.046 58.006 1.00 25.52 ? 329 LEU B CD1 1 ATOM 5320 C CD2 . LEU B 1 329 ? 13.510 7.853 57.305 1.00 30.31 ? 329 LEU B CD2 1 ATOM 5321 N N . ARG B 1 330 ? 17.442 9.756 60.422 1.00 23.54 ? 330 ARG B N 1 ATOM 5322 C CA . ARG B 1 330 ? 18.730 10.409 60.426 1.00 31.40 ? 330 ARG B CA 1 ATOM 5323 C C . ARG B 1 330 ? 19.957 9.554 60.036 1.00 31.91 ? 330 ARG B C 1 ATOM 5324 O O . ARG B 1 330 ? 20.826 9.987 59.255 1.00 23.71 ? 330 ARG B O 1 ATOM 5325 C CB . ARG B 1 330 ? 18.937 11.136 61.752 1.00 19.48 ? 330 ARG B CB 1 ATOM 5326 C CG . ARG B 1 330 ? 17.776 12.031 62.109 1.00 45.69 ? 330 ARG B CG 1 ATOM 5327 C CD . ARG B 1 330 ? 18.157 13.101 63.134 1.00 25.58 ? 330 ARG B CD 1 ATOM 5328 N NE . ARG B 1 330 ? 17.979 14.437 62.586 1.00 62.39 ? 330 ARG B NE 1 ATOM 5329 C CZ . ARG B 1 330 ? 16.904 15.183 62.817 1.00 99.17 ? 330 ARG B CZ 1 ATOM 5330 N NH1 . ARG B 1 330 ? 15.885 14.748 63.589 1.00 70.21 ? 330 ARG B NH1 1 ATOM 5331 N NH2 . ARG B 1 330 ? 16.856 16.389 62.228 1.00 100.00 ? 330 ARG B NH2 1 ATOM 5332 N N . PRO B 1 331 ? 20.056 8.368 60.641 1.00 23.92 ? 331 PRO B N 1 ATOM 5333 C CA . PRO B 1 331 ? 21.198 7.504 60.400 1.00 17.75 ? 331 PRO B CA 1 ATOM 5334 C C . PRO B 1 331 ? 21.363 7.022 58.981 1.00 17.42 ? 331 PRO B C 1 ATOM 5335 O O . PRO B 1 331 ? 22.451 6.565 58.626 1.00 32.65 ? 331 PRO B O 1 ATOM 5336 C CB . PRO B 1 331 ? 21.085 6.329 61.352 1.00 23.24 ? 331 PRO B CB 1 ATOM 5337 C CG . PRO B 1 331 ? 19.987 6.709 62.347 1.00 24.36 ? 331 PRO B CG 1 ATOM 5338 C CD . PRO B 1 331 ? 19.142 7.750 61.639 1.00 21.36 ? 331 PRO B CD 1 ATOM 5339 N N . LEU B 1 332 ? 20.301 7.161 58.183 1.00 17.83 ? 332 LEU B N 1 ATOM 5340 C CA . LEU B 1 332 ? 20.291 6.782 56.763 1.00 19.13 ? 332 LEU B CA 1 ATOM 5341 C C . LEU B 1 332 ? 20.162 7.996 55.884 1.00 18.07 ? 332 LEU B C 1 ATOM 5342 O O . LEU B 1 332 ? 20.052 7.868 54.674 1.00 13.01 ? 332 LEU B O 1 ATOM 5343 C CB . LEU B 1 332 ? 19.080 5.889 56.422 1.00 19.92 ? 332 LEU B CB 1 ATOM 5344 C CG . LEU B 1 332 ? 19.245 4.488 56.952 1.00 24.39 ? 332 LEU B CG 1 ATOM 5345 C CD1 . LEU B 1 332 ? 18.088 3.628 56.470 1.00 15.62 ? 332 LEU B CD1 1 ATOM 5346 C CD2 . LEU B 1 332 ? 20.578 3.954 56.416 1.00 39.21 ? 332 LEU B CD2 1 ATOM 5347 N N . THR B 1 333 ? 20.068 9.166 56.494 1.00 29.43 ? 333 THR B N 1 ATOM 5348 C CA . THR B 1 333 ? 19.880 10.336 55.686 1.00 22.97 ? 333 THR B CA 1 ATOM 5349 C C . THR B 1 333 ? 20.915 11.444 55.974 1.00 30.52 ? 333 THR B C 1 ATOM 5350 O O . THR B 1 333 ? 22.033 11.432 55.449 1.00 20.03 ? 333 THR B O 1 ATOM 5351 C CB . THR B 1 333 ? 18.404 10.795 55.681 1.00 18.36 ? 333 THR B CB 1 ATOM 5352 O OG1 . THR B 1 333 ? 17.876 10.831 56.986 1.00 24.45 ? 333 THR B OG1 1 ATOM 5353 C CG2 . THR B 1 333 ? 17.545 9.884 54.820 1.00 17.63 ? 333 THR B CG2 1 ATOM 5354 N N . SER B 1 334 ? 20.544 12.407 56.828 1.00 32.30 ? 334 SER B N 1 ATOM 5355 C CA . SER B 1 334 ? 21.413 13.523 57.177 1.00 23.70 ? 334 SER B CA 1 ATOM 5356 C C . SER B 1 334 ? 22.677 13.104 57.906 1.00 20.51 ? 334 SER B C 1 ATOM 5357 O O . SER B 1 334 ? 23.737 13.699 57.738 1.00 24.59 ? 334 SER B O 1 ATOM 5358 C CB . SER B 1 334 ? 20.637 14.566 57.964 1.00 33.93 ? 334 SER B CB 1 ATOM 5359 O OG . SER B 1 334 ? 19.913 13.879 58.961 1.00 19.58 ? 334 SER B OG 1 ATOM 5360 N N . SER B 1 335 ? 22.618 12.070 58.736 1.00 16.00 ? 335 SER B N 1 ATOM 5361 C CA . SER B 1 335 ? 23.889 11.749 59.379 1.00 15.33 ? 335 SER B CA 1 ATOM 5362 C C . SER B 1 335 ? 24.953 11.362 58.347 1.00 24.78 ? 335 SER B C 1 ATOM 5363 O O . SER B 1 335 ? 26.116 11.707 58.437 1.00 20.66 ? 335 SER B O 1 ATOM 5364 C CB . SER B 1 335 ? 23.756 10.667 60.457 1.00 10.90 ? 335 SER B CB 1 ATOM 5365 O OG . SER B 1 335 ? 22.759 11.083 61.397 1.00 16.29 ? 335 SER B OG 1 ATOM 5366 N N . VAL B 1 336 ? 24.534 10.647 57.332 1.00 16.53 ? 336 VAL B N 1 ATOM 5367 C CA . VAL B 1 336 ? 25.453 10.181 56.315 1.00 14.54 ? 336 VAL B CA 1 ATOM 5368 C C . VAL B 1 336 ? 25.922 11.317 55.434 1.00 18.93 ? 336 VAL B C 1 ATOM 5369 O O . VAL B 1 336 ? 27.112 11.492 55.217 1.00 18.33 ? 336 VAL B O 1 ATOM 5370 C CB . VAL B 1 336 ? 24.795 9.041 55.490 1.00 22.42 ? 336 VAL B CB 1 ATOM 5371 C CG1 . VAL B 1 336 ? 25.785 8.191 54.730 1.00 20.35 ? 336 VAL B CG1 1 ATOM 5372 C CG2 . VAL B 1 336 ? 23.983 8.098 56.359 1.00 25.45 ? 336 VAL B CG2 1 ATOM 5373 N N . ALA B 1 337 ? 24.959 12.057 54.898 1.00 14.57 ? 337 ALA B N 1 ATOM 5374 C CA . ALA B 1 337 ? 25.295 13.158 54.047 1.00 18.33 ? 337 ALA B CA 1 ATOM 5375 C C . ALA B 1 337 ? 26.176 14.111 54.810 1.00 21.71 ? 337 ALA B C 1 ATOM 5376 O O . ALA B 1 337 ? 27.058 14.768 54.247 1.00 23.95 ? 337 ALA B O 1 ATOM 5377 C CB . ALA B 1 337 ? 24.050 13.837 53.462 1.00 14.59 ? 337 ALA B CB 1 ATOM 5378 N N . GLY B 1 338 ? 25.905 14.173 56.097 1.00 18.48 ? 338 GLY B N 1 ATOM 5379 C CA . GLY B 1 338 ? 26.689 15.056 56.945 1.00 14.81 ? 338 GLY B CA 1 ATOM 5380 C C . GLY B 1 338 ? 28.122 14.549 57.122 1.00 24.20 ? 338 GLY B C 1 ATOM 5381 O O . GLY B 1 338 ? 29.080 15.307 57.010 1.00 38.79 ? 338 GLY B O 1 ATOM 5382 N N . PHE B 1 339 ? 28.296 13.260 57.386 1.00 25.52 ? 339 PHE B N 1 ATOM 5383 C CA . PHE B 1 339 ? 29.633 12.733 57.534 1.00 24.47 ? 339 PHE B CA 1 ATOM 5384 C C . PHE B 1 339 ? 30.443 12.827 56.241 1.00 15.93 ? 339 PHE B C 1 ATOM 5385 O O . PHE B 1 339 ? 31.598 13.186 56.248 1.00 27.03 ? 339 PHE B O 1 ATOM 5386 C CB . PHE B 1 339 ? 29.575 11.272 58.074 1.00 25.91 ? 339 PHE B CB 1 ATOM 5387 C CG . PHE B 1 339 ? 30.914 10.597 58.195 1.00 31.94 ? 339 PHE B CG 1 ATOM 5388 C CD1 . PHE B 1 339 ? 31.810 10.965 59.204 1.00 19.83 ? 339 PHE B CD1 1 ATOM 5389 C CD2 . PHE B 1 339 ? 31.257 9.570 57.307 1.00 30.83 ? 339 PHE B CD2 1 ATOM 5390 C CE1 . PHE B 1 339 ? 33.045 10.326 59.307 1.00 18.72 ? 339 PHE B CE1 1 ATOM 5391 C CE2 . PHE B 1 339 ? 32.495 8.937 57.397 1.00 27.44 ? 339 PHE B CE2 1 ATOM 5392 C CZ . PHE B 1 339 ? 33.377 9.320 58.403 1.00 14.42 ? 339 PHE B CZ 1 ATOM 5393 N N . LEU B 1 340 ? 29.845 12.466 55.114 1.00 22.94 ? 340 LEU B N 1 ATOM 5394 C CA . LEU B 1 340 ? 30.528 12.429 53.833 1.00 20.67 ? 340 LEU B CA 1 ATOM 5395 C C . LEU B 1 340 ? 30.436 13.719 53.111 1.00 29.35 ? 340 LEU B C 1 ATOM 5396 O O . LEU B 1 340 ? 30.920 13.816 52.003 1.00 15.54 ? 340 LEU B O 1 ATOM 5397 C CB . LEU B 1 340 ? 29.863 11.415 52.927 1.00 23.62 ? 340 LEU B CB 1 ATOM 5398 C CG . LEU B 1 340 ? 30.049 10.058 53.524 1.00 24.58 ? 340 LEU B CG 1 ATOM 5399 C CD1 . LEU B 1 340 ? 29.286 9.069 52.670 1.00 20.20 ? 340 LEU B CD1 1 ATOM 5400 C CD2 . LEU B 1 340 ? 31.537 9.795 53.508 1.00 22.79 ? 340 LEU B CD2 1 ATOM 5401 N N . ASN B 1 341 ? 29.786 14.678 53.742 1.00 23.13 ? 341 ASN B N 1 ATOM 5402 C CA . ASN B 1 341 ? 29.611 15.952 53.137 1.00 20.04 ? 341 ASN B CA 1 ATOM 5403 C C . ASN B 1 341 ? 28.903 15.813 51.804 1.00 24.76 ? 341 ASN B C 1 ATOM 5404 O O . ASN B 1 341 ? 29.286 16.459 50.827 1.00 25.19 ? 341 ASN B O 1 ATOM 5405 C CB A ASN B 1 341 ? 30.909 16.770 53.022 0.50 24.87 ? 341 ASN B CB 1 ATOM 5406 C CB B ASN B 1 341 ? 30.944 16.703 52.931 0.50 26.59 ? 341 ASN B CB 1 ATOM 5407 C CG A ASN B 1 341 ? 30.661 18.237 52.730 0.50 24.74 ? 341 ASN B CG 1 ATOM 5408 C CG B ASN B 1 341 ? 31.893 16.721 54.120 0.50 44.32 ? 341 ASN B CG 1 ATOM 5409 O OD1 A ASN B 1 341 ? 29.750 18.857 53.310 0.50 40.90 ? 341 ASN B OD1 1 ATOM 5410 O OD1 B ASN B 1 341 ? 31.490 16.989 55.257 0.50 42.34 ? 341 ASN B OD1 1 ATOM 5411 N ND2 A ASN B 1 341 ? 31.445 18.796 51.801 0.50 60.11 ? 341 ASN B ND2 1 ATOM 5412 N ND2 B ASN B 1 341 ? 33.179 16.482 53.852 0.50 36.28 ? 341 ASN B ND2 1 ATOM 5413 N N . LEU B 1 342 ? 27.868 14.969 51.723 1.00 22.15 ? 342 LEU B N 1 ATOM 5414 C CA . LEU B 1 342 ? 27.208 14.880 50.406 1.00 17.16 ? 342 LEU B CA 1 ATOM 5415 C C . LEU B 1 342 ? 26.277 16.044 50.180 1.00 25.29 ? 342 LEU B C 1 ATOM 5416 O O . LEU B 1 342 ? 25.127 16.093 50.597 1.00 30.99 ? 342 LEU B O 1 ATOM 5417 C CB . LEU B 1 342 ? 26.498 13.577 50.117 1.00 19.00 ? 342 LEU B CB 1 ATOM 5418 C CG . LEU B 1 342 ? 27.407 12.417 50.354 1.00 27.69 ? 342 LEU B CG 1 ATOM 5419 C CD1 . LEU B 1 342 ? 26.559 11.166 50.514 1.00 41.64 ? 342 LEU B CD1 1 ATOM 5420 C CD2 . LEU B 1 342 ? 28.315 12.295 49.155 1.00 12.02 ? 342 LEU B CD2 1 ATOM 5421 N N . THR B 1 343 ? 26.813 17.010 49.496 1.00 29.43 ? 343 THR B N 1 ATOM 5422 C CA . THR B 1 343 ? 26.062 18.201 49.203 1.00 36.17 ? 343 THR B CA 1 ATOM 5423 C C . THR B 1 343 ? 24.804 17.942 48.370 1.00 46.37 ? 343 THR B C 1 ATOM 5424 O O . THR B 1 343 ? 24.845 17.275 47.312 1.00 32.09 ? 343 THR B O 1 ATOM 5425 C CB . THR B 1 343 ? 26.963 19.257 48.540 1.00 41.97 ? 343 THR B CB 1 ATOM 5426 O OG1 . THR B 1 343 ? 28.110 19.511 49.333 1.00 81.18 ? 343 THR B OG1 1 ATOM 5427 C CG2 . THR B 1 343 ? 26.131 20.522 48.340 1.00 45.73 ? 343 THR B CG2 1 ATOM 5428 N N . GLY B 1 344 ? 23.671 18.497 48.847 1.00 32.02 ? 344 GLY B N 1 ATOM 5429 C CA . GLY B 1 344 ? 22.419 18.347 48.125 1.00 11.95 ? 344 GLY B CA 1 ATOM 5430 C C . GLY B 1 344 ? 21.705 17.073 48.512 1.00 17.28 ? 344 GLY B C 1 ATOM 5431 O O . GLY B 1 344 ? 20.601 16.852 48.034 1.00 26.75 ? 344 GLY B O 1 ATOM 5432 N N . LYS B 1 345 ? 22.309 16.246 49.381 1.00 15.80 ? 345 LYS B N 1 ATOM 5433 C CA . LYS B 1 345 ? 21.663 15.015 49.782 1.00 12.14 ? 345 LYS B CA 1 ATOM 5434 C C . LYS B 1 345 ? 21.182 14.933 51.235 1.00 19.42 ? 345 LYS B C 1 ATOM 5435 O O . LYS B 1 345 ? 21.586 15.699 52.097 1.00 29.71 ? 345 LYS B O 1 ATOM 5436 C CB . LYS B 1 345 ? 22.559 13.809 49.519 1.00 20.52 ? 345 LYS B CB 1 ATOM 5437 C CG . LYS B 1 345 ? 23.187 13.754 48.139 1.00 15.13 ? 345 LYS B CG 1 ATOM 5438 C CD . LYS B 1 345 ? 22.212 13.885 46.994 1.00 14.85 ? 345 LYS B CD 1 ATOM 5439 C CE . LYS B 1 345 ? 22.559 13.075 45.766 1.00 26.71 ? 345 LYS B CE 1 ATOM 5440 N NZ . LYS B 1 345 ? 21.511 13.260 44.746 1.00 30.77 ? 345 LYS B NZ 1 ATOM 5441 N N . GLY B 1 346 ? 20.334 13.939 51.504 1.00 18.74 ? 346 GLY B N 1 ATOM 5442 C CA . GLY B 1 346 ? 19.857 13.652 52.875 1.00 24.46 ? 346 GLY B CA 1 ATOM 5443 C C . GLY B 1 346 ? 18.864 14.632 53.547 1.00 24.96 ? 346 GLY B C 1 ATOM 5444 O O . GLY B 1 346 ? 18.423 14.417 54.668 1.00 18.05 ? 346 GLY B O 1 ATOM 5445 N N . GLU B 1 347 ? 18.479 15.714 52.889 1.00 17.35 ? 347 GLU B N 1 ATOM 5446 C CA . GLU B 1 347 ? 17.540 16.629 53.509 1.00 23.64 ? 347 GLU B CA 1 ATOM 5447 C C . GLU B 1 347 ? 16.686 17.230 52.438 1.00 24.03 ? 347 GLU B C 1 ATOM 5448 O O . GLU B 1 347 ? 17.177 17.533 51.343 1.00 30.79 ? 347 GLU B O 1 ATOM 5449 C CB . GLU B 1 347 ? 18.196 17.803 54.286 1.00 22.77 ? 347 GLU B CB 1 ATOM 5450 C CG . GLU B 1 347 ? 19.161 17.360 55.390 1.00 42.35 ? 347 GLU B CG 1 ATOM 5451 C CD . GLU B 1 347 ? 19.698 18.540 56.153 1.00 100.00 ? 347 GLU B CD 1 ATOM 5452 O OE1 . GLU B 1 347 ? 20.446 19.382 55.677 1.00 100.00 ? 347 GLU B OE1 1 ATOM 5453 O OE2 . GLU B 1 347 ? 19.182 18.569 57.378 1.00 70.84 ? 347 GLU B OE2 1 ATOM 5454 N N . ILE B 1 348 ? 15.417 17.402 52.786 1.00 27.78 ? 348 ILE B N 1 ATOM 5455 C CA . ILE B 1 348 ? 14.475 18.034 51.882 1.00 36.30 ? 348 ILE B CA 1 ATOM 5456 C C . ILE B 1 348 ? 14.453 19.542 52.179 1.00 31.10 ? 348 ILE B C 1 ATOM 5457 O O . ILE B 1 348 ? 13.847 20.016 53.157 1.00 24.39 ? 348 ILE B O 1 ATOM 5458 C CB . ILE B 1 348 ? 13.100 17.386 51.944 1.00 31.92 ? 348 ILE B CB 1 ATOM 5459 C CG1 . ILE B 1 348 ? 13.150 15.939 51.440 1.00 25.24 ? 348 ILE B CG1 1 ATOM 5460 C CG2 . ILE B 1 348 ? 12.167 18.226 51.098 1.00 28.20 ? 348 ILE B CG2 1 ATOM 5461 C CD1 . ILE B 1 348 ? 12.445 14.986 52.401 1.00 28.18 ? 348 ILE B CD1 1 ATOM 5462 N N . LEU B 1 349 ? 15.198 20.256 51.351 1.00 28.46 ? 349 LEU B N 1 ATOM 5463 C CA . LEU B 1 349 ? 15.398 21.697 51.425 1.00 32.83 ? 349 LEU B CA 1 ATOM 5464 C C . LEU B 1 349 ? 15.473 22.259 50.039 1.00 26.27 ? 349 LEU B C 1 ATOM 5465 O O . LEU B 1 349 ? 16.075 21.691 49.142 1.00 26.40 ? 349 LEU B O 1 ATOM 5466 C CB . LEU B 1 349 ? 16.768 22.020 52.068 1.00 35.01 ? 349 LEU B CB 1 ATOM 5467 C CG . LEU B 1 349 ? 16.790 21.528 53.490 1.00 50.49 ? 349 LEU B CG 1 ATOM 5468 C CD1 . LEU B 1 349 ? 18.186 21.560 54.075 1.00 53.10 ? 349 LEU B CD1 1 ATOM 5469 C CD2 . LEU B 1 349 ? 15.814 22.392 54.275 1.00 47.47 ? 349 LEU B CD2 1 ATOM 5470 N N . PRO B 1 350 ? 14.899 23.421 49.871 1.00 29.62 ? 350 PRO B N 1 ATOM 5471 C CA . PRO B 1 350 ? 15.004 24.005 48.576 1.00 18.79 ? 350 PRO B CA 1 ATOM 5472 C C . PRO B 1 350 ? 16.471 24.019 48.188 1.00 21.12 ? 350 PRO B C 1 ATOM 5473 O O . PRO B 1 350 ? 17.342 24.254 48.987 1.00 30.29 ? 350 PRO B O 1 ATOM 5474 C CB . PRO B 1 350 ? 14.399 25.400 48.665 1.00 23.09 ? 350 PRO B CB 1 ATOM 5475 C CG . PRO B 1 350 ? 13.493 25.357 49.876 1.00 23.62 ? 350 PRO B CG 1 ATOM 5476 C CD . PRO B 1 350 ? 14.112 24.295 50.796 1.00 29.50 ? 350 PRO B CD 1 ATOM 5477 N N . GLY B 1 351 ? 16.748 23.733 46.945 1.00 24.02 ? 351 GLY B N 1 ATOM 5478 C CA . GLY B 1 351 ? 18.125 23.697 46.484 1.00 21.71 ? 351 GLY B CA 1 ATOM 5479 C C . GLY B 1 351 ? 18.709 22.283 46.558 1.00 36.16 ? 351 GLY B C 1 ATOM 5480 O O . GLY B 1 351 ? 19.670 22.015 45.862 1.00 33.69 ? 351 GLY B O 1 ATOM 5481 N N . ASN B 1 352 ? 18.142 21.375 47.382 1.00 17.45 ? 352 ASN B N 1 ATOM 5482 C CA . ASN B 1 352 ? 18.636 20.006 47.417 1.00 14.10 ? 352 ASN B CA 1 ATOM 5483 C C . ASN B 1 352 ? 18.146 19.171 46.226 1.00 29.46 ? 352 ASN B C 1 ATOM 5484 O O . ASN B 1 352 ? 17.249 19.553 45.469 1.00 26.17 ? 352 ASN B O 1 ATOM 5485 C CB . ASN B 1 352 ? 18.390 19.288 48.751 1.00 19.03 ? 352 ASN B CB 1 ATOM 5486 C CG . ASN B 1 352 ? 19.369 19.803 49.773 1.00 30.93 ? 352 ASN B CG 1 ATOM 5487 O OD1 . ASN B 1 352 ? 20.338 20.460 49.373 1.00 22.26 ? 352 ASN B OD1 1 ATOM 5488 N ND2 . ASN B 1 352 ? 19.108 19.536 51.047 1.00 23.44 ? 352 ASN B ND2 1 ATOM 5489 N N . ASP B 1 353 ? 18.753 18.022 46.037 1.00 25.92 ? 353 ASP B N 1 ATOM 5490 C CA . ASP B 1 353 ? 18.324 17.151 44.965 1.00 23.02 ? 353 ASP B CA 1 ATOM 5491 C C . ASP B 1 353 ? 17.006 16.436 45.304 1.00 25.85 ? 353 ASP B C 1 ATOM 5492 O O . ASP B 1 353 ? 16.811 15.949 46.425 1.00 15.18 ? 353 ASP B O 1 ATOM 5493 C CB . ASP B 1 353 ? 19.372 16.071 44.652 1.00 19.57 ? 353 ASP B CB 1 ATOM 5494 C CG . ASP B 1 353 ? 20.586 16.590 43.950 1.00 42.93 ? 353 ASP B CG 1 ATOM 5495 O OD1 . ASP B 1 353 ? 20.634 17.691 43.424 1.00 48.75 ? 353 ASP B OD1 1 ATOM 5496 O OD2 . ASP B 1 353 ? 21.554 15.700 43.915 1.00 35.37 ? 353 ASP B OD2 1 ATOM 5497 N N . ALA B 1 354 ? 16.122 16.302 44.300 1.00 19.34 ? 354 ALA B N 1 ATOM 5498 C CA . ALA B 1 354 ? 14.851 15.599 44.463 1.00 24.30 ? 354 ALA B CA 1 ATOM 5499 C C . ALA B 1 354 ? 14.970 14.067 44.610 1.00 28.21 ? 354 ALA B C 1 ATOM 5500 O O . ALA B 1 354 ? 14.552 13.282 43.750 1.00 21.98 ? 354 ALA B O 1 ATOM 5501 C CB . ALA B 1 354 ? 13.798 16.030 43.431 1.00 20.30 ? 354 ALA B CB 1 ATOM 5502 N N . ASP B 1 355 ? 15.586 13.658 45.711 1.00 17.25 ? 355 ASP B N 1 ATOM 5503 C CA . ASP B 1 355 ? 15.762 12.266 46.049 1.00 20.03 ? 355 ASP B CA 1 ATOM 5504 C C . ASP B 1 355 ? 14.749 12.006 47.161 1.00 21.54 ? 355 ASP B C 1 ATOM 5505 O O . ASP B 1 355 ? 15.016 12.289 48.317 1.00 24.20 ? 355 ASP B O 1 ATOM 5506 C CB . ASP B 1 355 ? 17.191 11.973 46.552 1.00 21.81 ? 355 ASP B CB 1 ATOM 5507 C CG . ASP B 1 355 ? 18.221 12.084 45.475 1.00 28.50 ? 355 ASP B CG 1 ATOM 5508 O OD1 . ASP B 1 355 ? 17.950 12.264 44.292 1.00 24.85 ? 355 ASP B OD1 1 ATOM 5509 O OD2 . ASP B 1 355 ? 19.428 11.996 45.952 1.00 29.31 ? 355 ASP B OD2 1 ATOM 5510 N N . LEU B 1 356 ? 13.580 11.483 46.782 1.00 24.73 ? 356 LEU B N 1 ATOM 5511 C CA . LEU B 1 356 ? 12.537 11.317 47.742 1.00 20.28 ? 356 LEU B CA 1 ATOM 5512 C C . LEU B 1 356 ? 11.837 9.985 47.784 1.00 18.50 ? 356 LEU B C 1 ATOM 5513 O O . LEU B 1 356 ? 11.662 9.311 46.792 1.00 21.37 ? 356 LEU B O 1 ATOM 5514 C CB . LEU B 1 356 ? 11.506 12.433 47.451 1.00 19.19 ? 356 LEU B CB 1 ATOM 5515 C CG . LEU B 1 356 ? 12.101 13.843 47.295 1.00 29.56 ? 356 LEU B CG 1 ATOM 5516 C CD1 . LEU B 1 356 ? 11.336 14.641 46.244 1.00 24.63 ? 356 LEU B CD1 1 ATOM 5517 C CD2 . LEU B 1 356 ? 12.059 14.648 48.589 1.00 27.82 ? 356 LEU B CD2 1 ATOM 5518 N N . LEU B 1 357 ? 11.379 9.647 48.983 1.00 30.39 ? 357 LEU B N 1 ATOM 5519 C CA . LEU B 1 357 ? 10.632 8.429 49.200 1.00 18.15 ? 357 LEU B CA 1 ATOM 5520 C C . LEU B 1 357 ? 9.209 8.741 49.586 1.00 31.74 ? 357 LEU B C 1 ATOM 5521 O O . LEU B 1 357 ? 8.927 9.665 50.367 1.00 27.19 ? 357 LEU B O 1 ATOM 5522 C CB . LEU B 1 357 ? 11.188 7.549 50.324 1.00 21.75 ? 357 LEU B CB 1 ATOM 5523 C CG . LEU B 1 357 ? 12.650 7.219 50.244 1.00 29.05 ? 357 LEU B CG 1 ATOM 5524 C CD1 . LEU B 1 357 ? 12.983 6.403 51.488 1.00 23.31 ? 357 LEU B CD1 1 ATOM 5525 C CD2 . LEU B 1 357 ? 12.851 6.350 49.003 1.00 22.71 ? 357 LEU B CD2 1 ATOM 5526 N N . VAL B 1 358 ? 8.311 7.933 49.048 1.00 33.75 ? 358 VAL B N 1 ATOM 5527 C CA . VAL B 1 358 ? 6.913 8.017 49.375 1.00 27.16 ? 358 VAL B CA 1 ATOM 5528 C C . VAL B 1 358 ? 6.565 6.725 50.071 1.00 37.38 ? 358 VAL B C 1 ATOM 5529 O O . VAL B 1 358 ? 6.764 5.648 49.503 1.00 40.43 ? 358 VAL B O 1 ATOM 5530 C CB . VAL B 1 358 ? 6.023 8.158 48.188 1.00 24.29 ? 358 VAL B CB 1 ATOM 5531 C CG1 . VAL B 1 358 ? 4.590 8.099 48.703 1.00 21.58 ? 358 VAL B CG1 1 ATOM 5532 C CG2 . VAL B 1 358 ? 6.324 9.462 47.469 1.00 12.36 ? 358 VAL B CG2 1 ATOM 5533 N N . MET B 1 359 ? 6.058 6.838 51.283 1.00 38.58 ? 359 MET B N 1 ATOM 5534 C CA . MET B 1 359 ? 5.704 5.676 52.082 1.00 33.34 ? 359 MET B CA 1 ATOM 5535 C C . MET B 1 359 ? 4.323 5.792 52.690 1.00 41.85 ? 359 MET B C 1 ATOM 5536 O O . MET B 1 359 ? 3.725 6.876 52.735 1.00 29.38 ? 359 MET B O 1 ATOM 5537 C CB . MET B 1 359 ? 6.686 5.543 53.261 1.00 31.51 ? 359 MET B CB 1 ATOM 5538 C CG . MET B 1 359 ? 8.106 5.247 52.831 1.00 35.25 ? 359 MET B CG 1 ATOM 5539 S SD . MET B 1 359 ? 9.156 4.910 54.254 1.00 38.88 ? 359 MET B SD 1 ATOM 5540 C CE . MET B 1 359 ? 9.400 6.564 54.900 1.00 41.13 ? 359 MET B CE 1 ATOM 5541 N N . THR B 1 360 ? 3.879 4.650 53.196 1.00 33.82 ? 360 THR B N 1 ATOM 5542 C CA . THR B 1 360 ? 2.621 4.541 53.870 1.00 28.75 ? 360 THR B CA 1 ATOM 5543 C C . THR B 1 360 ? 2.911 4.919 55.277 1.00 40.07 ? 360 THR B C 1 ATOM 5544 O O . THR B 1 360 ? 4.046 4.889 55.710 1.00 39.18 ? 360 THR B O 1 ATOM 5545 C CB . THR B 1 360 ? 2.055 3.134 53.923 1.00 33.40 ? 360 THR B CB 1 ATOM 5546 O OG1 . THR B 1 360 ? 2.932 2.359 54.727 1.00 42.86 ? 360 THR B OG1 1 ATOM 5547 C CG2 . THR B 1 360 ? 1.904 2.607 52.523 1.00 18.66 ? 360 THR B CG2 1 ATOM 5548 N N . PRO B 1 361 ? 1.863 5.227 55.991 1.00 45.62 ? 361 PRO B N 1 ATOM 5549 C CA . PRO B 1 361 ? 2.035 5.638 57.344 1.00 39.26 ? 361 PRO B CA 1 ATOM 5550 C C . PRO B 1 361 ? 2.712 4.606 58.205 1.00 39.73 ? 361 PRO B C 1 ATOM 5551 O O . PRO B 1 361 ? 3.320 4.945 59.226 1.00 44.21 ? 361 PRO B O 1 ATOM 5552 C CB . PRO B 1 361 ? 0.651 5.987 57.869 1.00 42.41 ? 361 PRO B CB 1 ATOM 5553 C CG . PRO B 1 361 ? -0.272 6.067 56.664 1.00 45.26 ? 361 PRO B CG 1 ATOM 5554 C CD . PRO B 1 361 ? 0.453 5.375 55.535 1.00 48.68 ? 361 PRO B CD 1 ATOM 5555 N N . GLU B 1 362 ? 2.596 3.348 57.779 1.00 44.35 ? 362 GLU B N 1 ATOM 5556 C CA . GLU B 1 362 ? 3.186 2.242 58.519 1.00 48.08 ? 362 GLU B CA 1 ATOM 5557 C C . GLU B 1 362 ? 4.626 1.916 58.084 1.00 48.62 ? 362 GLU B C 1 ATOM 5558 O O . GLU B 1 362 ? 5.281 0.932 58.468 1.00 48.45 ? 362 GLU B O 1 ATOM 5559 C CB . GLU B 1 362 ? 2.227 1.085 58.938 1.00 43.40 ? 362 GLU B CB 1 ATOM 5560 C CG . GLU B 1 362 ? 0.869 1.158 58.206 1.00 71.36 ? 362 GLU B CG 1 ATOM 5561 C CD . GLU B 1 362 ? 1.048 1.230 56.751 1.00 100.00 ? 362 GLU B CD 1 ATOM 5562 O OE1 . GLU B 1 362 ? 2.057 0.773 56.190 1.00 100.00 ? 362 GLU B OE1 1 ATOM 5563 O OE2 . GLU B 1 362 ? 0.048 1.818 56.105 1.00 100.00 ? 362 GLU B OE2 1 ATOM 5564 N N . LEU B 1 363 ? 5.103 2.860 57.290 1.00 38.43 ? 363 LEU B N 1 ATOM 5565 C CA . LEU B 1 363 ? 6.434 2.903 56.728 1.00 34.28 ? 363 LEU B CA 1 ATOM 5566 C C . LEU B 1 363 ? 6.719 1.847 55.667 1.00 44.77 ? 363 LEU B C 1 ATOM 5567 O O . LEU B 1 363 ? 7.625 1.032 55.808 1.00 31.00 ? 363 LEU B O 1 ATOM 5568 C CB . LEU B 1 363 ? 7.528 2.865 57.822 1.00 30.66 ? 363 LEU B CB 1 ATOM 5569 C CG . LEU B 1 363 ? 7.341 3.861 58.981 1.00 37.42 ? 363 LEU B CG 1 ATOM 5570 C CD1 . LEU B 1 363 ? 8.492 3.735 59.983 1.00 34.28 ? 363 LEU B CD1 1 ATOM 5571 C CD2 . LEU B 1 363 ? 7.306 5.290 58.449 1.00 23.89 ? 363 LEU B CD2 1 ATOM 5572 N N . ARG B 1 364 ? 5.954 1.871 54.600 1.00 38.31 ? 364 ARG B N 1 ATOM 5573 C CA . ARG B 1 364 ? 6.155 0.941 53.503 1.00 24.29 ? 364 ARG B CA 1 ATOM 5574 C C . ARG B 1 364 ? 6.372 1.807 52.278 1.00 39.49 ? 364 ARG B C 1 ATOM 5575 O O . ARG B 1 364 ? 5.644 2.804 52.085 1.00 19.86 ? 364 ARG B O 1 ATOM 5576 C CB . ARG B 1 364 ? 4.987 -0.016 53.301 1.00 45.39 ? 364 ARG B CB 1 ATOM 5577 C CG . ARG B 1 364 ? 4.909 -0.530 51.840 1.00 100.00 ? 364 ARG B CG 1 ATOM 5578 C CD . ARG B 1 364 ? 3.524 -1.034 51.316 1.00 100.00 ? 364 ARG B CD 1 ATOM 5579 N NE . ARG B 1 364 ? 3.632 -1.975 50.178 1.00 100.00 ? 364 ARG B NE 1 ATOM 5580 C CZ . ARG B 1 364 ? 2.834 -3.042 49.856 1.00 100.00 ? 364 ARG B CZ 1 ATOM 5581 N NH1 . ARG B 1 364 ? 1.756 -3.474 50.571 1.00 66.13 ? 364 ARG B NH1 1 ATOM 5582 N NH2 . ARG B 1 364 ? 3.186 -3.724 48.759 1.00 100.00 ? 364 ARG B NH2 1 ATOM 5583 N N . ILE B 1 365 ? 7.373 1.433 51.486 1.00 27.66 ? 365 ILE B N 1 ATOM 5584 C CA . ILE B 1 365 ? 7.706 2.198 50.304 1.00 17.36 ? 365 ILE B CA 1 ATOM 5585 C C . ILE B 1 365 ? 6.702 2.070 49.195 1.00 32.53 ? 365 ILE B C 1 ATOM 5586 O O . ILE B 1 365 ? 6.325 0.975 48.838 1.00 44.66 ? 365 ILE B O 1 ATOM 5587 C CB . ILE B 1 365 ? 9.099 1.881 49.783 1.00 28.55 ? 365 ILE B CB 1 ATOM 5588 C CG1 . ILE B 1 365 ? 10.128 2.081 50.907 1.00 23.61 ? 365 ILE B CG1 1 ATOM 5589 C CG2 . ILE B 1 365 ? 9.387 2.794 48.588 1.00 24.28 ? 365 ILE B CG2 1 ATOM 5590 C CD1 . ILE B 1 365 ? 11.550 2.307 50.417 1.00 32.15 ? 365 ILE B CD1 1 ATOM 5591 N N . GLU B 1 366 ? 6.277 3.197 48.635 1.00 25.98 ? 366 GLU B N 1 ATOM 5592 C CA . GLU B 1 366 ? 5.300 3.154 47.561 1.00 10.12 ? 366 GLU B CA 1 ATOM 5593 C C . GLU B 1 366 ? 5.908 3.759 46.316 1.00 31.95 ? 366 GLU B C 1 ATOM 5594 O O . GLU B 1 366 ? 5.829 3.171 45.234 1.00 38.41 ? 366 GLU B O 1 ATOM 5595 C CB . GLU B 1 366 ? 4.041 3.942 47.960 1.00 22.29 ? 366 GLU B CB 1 ATOM 5596 C CG . GLU B 1 366 ? 3.182 3.284 49.039 1.00 42.16 ? 366 GLU B CG 1 ATOM 5597 C CD . GLU B 1 366 ? 2.150 4.260 49.571 1.00 100.00 ? 366 GLU B CD 1 ATOM 5598 O OE1 . GLU B 1 366 ? 2.376 5.049 50.495 1.00 86.25 ? 366 GLU B OE1 1 ATOM 5599 O OE2 . GLU B 1 366 ? 1.006 4.210 48.906 1.00 100.00 ? 366 GLU B OE2 1 ATOM 5600 N N . GLN B 1 367 ? 6.531 4.939 46.508 1.00 29.91 ? 367 GLN B N 1 ATOM 5601 C CA . GLN B 1 367 ? 7.207 5.629 45.441 1.00 27.41 ? 367 GLN B CA 1 ATOM 5602 C C . GLN B 1 367 ? 8.645 6.011 45.804 1.00 42.53 ? 367 GLN B C 1 ATOM 5603 O O . GLN B 1 367 ? 9.032 6.106 46.976 1.00 28.91 ? 367 GLN B O 1 ATOM 5604 C CB . GLN B 1 367 ? 6.461 6.842 44.866 1.00 37.11 ? 367 GLN B CB 1 ATOM 5605 C CG . GLN B 1 367 ? 4.965 6.600 44.571 1.00 47.60 ? 367 GLN B CG 1 ATOM 5606 C CD . GLN B 1 367 ? 4.408 7.791 43.805 1.00 55.28 ? 367 GLN B CD 1 ATOM 5607 O OE1 . GLN B 1 367 ? 3.261 7.816 43.359 1.00 83.47 ? 367 GLN B OE1 1 ATOM 5608 N NE2 . GLN B 1 367 ? 5.262 8.788 43.639 1.00 43.69 ? 367 GLN B NE2 1 ATOM 5609 N N . VAL B 1 368 ? 9.433 6.226 44.750 1.00 26.30 ? 368 VAL B N 1 ATOM 5610 C CA . VAL B 1 368 ? 10.799 6.617 44.887 1.00 20.84 ? 368 VAL B CA 1 ATOM 5611 C C . VAL B 1 368 ? 11.174 7.556 43.774 1.00 20.25 ? 368 VAL B C 1 ATOM 5612 O O . VAL B 1 368 ? 10.990 7.220 42.621 1.00 23.44 ? 368 VAL B O 1 ATOM 5613 C CB . VAL B 1 368 ? 11.771 5.427 44.870 1.00 27.15 ? 368 VAL B CB 1 ATOM 5614 C CG1 . VAL B 1 368 ? 13.230 5.906 44.730 1.00 18.34 ? 368 VAL B CG1 1 ATOM 5615 C CG2 . VAL B 1 368 ? 11.670 4.524 46.114 1.00 19.63 ? 368 VAL B CG2 1 ATOM 5616 N N . TYR B 1 369 ? 11.722 8.716 44.140 1.00 20.42 ? 369 TYR B N 1 ATOM 5617 C CA . TYR B 1 369 ? 12.233 9.704 43.192 1.00 28.19 ? 369 TYR B CA 1 ATOM 5618 C C . TYR B 1 369 ? 13.744 9.880 43.317 1.00 28.13 ? 369 TYR B C 1 ATOM 5619 O O . TYR B 1 369 ? 14.307 9.986 44.416 1.00 24.78 ? 369 TYR B O 1 ATOM 5620 C CB . TYR B 1 369 ? 11.625 11.081 43.402 1.00 38.21 ? 369 TYR B CB 1 ATOM 5621 C CG . TYR B 1 369 ? 10.165 10.981 43.140 1.00 30.46 ? 369 TYR B CG 1 ATOM 5622 C CD1 . TYR B 1 369 ? 9.292 10.438 44.079 1.00 21.95 ? 369 TYR B CD1 1 ATOM 5623 C CD2 . TYR B 1 369 ? 9.682 11.374 41.894 1.00 28.37 ? 369 TYR B CD2 1 ATOM 5624 C CE1 . TYR B 1 369 ? 7.930 10.346 43.793 1.00 24.14 ? 369 TYR B CE1 1 ATOM 5625 C CE2 . TYR B 1 369 ? 8.335 11.236 41.569 1.00 25.66 ? 369 TYR B CE2 1 ATOM 5626 C CZ . TYR B 1 369 ? 7.459 10.754 42.541 1.00 41.58 ? 369 TYR B CZ 1 ATOM 5627 O OH . TYR B 1 369 ? 6.129 10.688 42.185 1.00 46.35 ? 369 TYR B OH 1 ATOM 5628 N N . ALA B 1 370 ? 14.415 9.881 42.168 1.00 23.76 ? 370 ALA B N 1 ATOM 5629 C CA . ALA B 1 370 ? 15.854 10.033 42.173 1.00 31.76 ? 370 ALA B CA 1 ATOM 5630 C C . ALA B 1 370 ? 16.057 11.202 41.310 1.00 33.35 ? 370 ALA B C 1 ATOM 5631 O O . ALA B 1 370 ? 15.603 11.156 40.178 1.00 24.62 ? 370 ALA B O 1 ATOM 5632 C CB . ALA B 1 370 ? 16.649 8.851 41.604 1.00 25.40 ? 370 ALA B CB 1 ATOM 5633 N N . ARG B 1 371 ? 16.682 12.220 41.871 1.00 34.05 ? 371 ARG B N 1 ATOM 5634 C CA . ARG B 1 371 ? 16.894 13.419 41.119 1.00 22.85 ? 371 ARG B CA 1 ATOM 5635 C C . ARG B 1 371 ? 15.640 13.798 40.397 1.00 20.94 ? 371 ARG B C 1 ATOM 5636 O O . ARG B 1 371 ? 15.680 14.163 39.241 1.00 20.15 ? 371 ARG B O 1 ATOM 5637 C CB . ARG B 1 371 ? 18.122 13.378 40.245 1.00 34.21 ? 371 ARG B CB 1 ATOM 5638 C CG . ARG B 1 371 ? 19.391 13.239 41.097 1.00 58.45 ? 371 ARG B CG 1 ATOM 5639 C CD . ARG B 1 371 ? 20.380 12.200 40.566 1.00 39.86 ? 371 ARG B CD 1 ATOM 5640 N NE . ARG B 1 371 ? 21.090 12.676 39.367 1.00 79.77 ? 371 ARG B NE 1 ATOM 5641 C CZ . ARG B 1 371 ? 21.569 11.889 38.397 1.00 35.95 ? 371 ARG B CZ 1 ATOM 5642 N NH1 . ARG B 1 371 ? 21.432 10.573 38.462 1.00 44.36 ? 371 ARG B NH1 1 ATOM 5643 N NH2 . ARG B 1 371 ? 22.201 12.404 37.344 1.00 83.29 ? 371 ARG B NH2 1 ATOM 5644 N N . GLY B 1 372 ? 14.522 13.720 41.107 1.00 35.25 ? 372 GLY B N 1 ATOM 5645 C CA . GLY B 1 372 ? 13.234 14.096 40.562 1.00 30.08 ? 372 GLY B CA 1 ATOM 5646 C C . GLY B 1 372 ? 12.642 13.077 39.607 1.00 41.77 ? 372 GLY B C 1 ATOM 5647 O O . GLY B 1 372 ? 11.579 13.276 39.006 1.00 22.04 ? 372 GLY B O 1 ATOM 5648 N N . LYS B 1 373 ? 13.289 11.944 39.447 1.00 36.48 ? 373 LYS B N 1 ATOM 5649 C CA . LYS B 1 373 ? 12.714 11.013 38.494 1.00 29.76 ? 373 LYS B CA 1 ATOM 5650 C C . LYS B 1 373 ? 12.020 9.886 39.190 1.00 26.33 ? 373 LYS B C 1 ATOM 5651 O O . LYS B 1 373 ? 12.554 9.357 40.176 1.00 25.14 ? 373 LYS B O 1 ATOM 5652 C CB . LYS B 1 373 ? 13.764 10.524 37.506 1.00 33.82 ? 373 LYS B CB 1 ATOM 5653 C CG . LYS B 1 373 ? 13.333 9.362 36.636 1.00 65.59 ? 373 LYS B CG 1 ATOM 5654 C CD . LYS B 1 373 ? 14.481 8.767 35.820 1.00 79.87 ? 373 LYS B CD 1 ATOM 5655 C CE . LYS B 1 373 ? 14.065 8.295 34.420 1.00 100.00 ? 373 LYS B CE 1 ATOM 5656 N NZ . LYS B 1 373 ? 15.215 7.956 33.568 1.00 100.00 ? 373 LYS B NZ 1 ATOM 5657 N N . LEU B 1 374 ? 10.844 9.522 38.666 1.00 34.21 ? 374 LEU B N 1 ATOM 5658 C CA . LEU B 1 374 ? 10.097 8.427 39.248 1.00 32.16 ? 374 LEU B CA 1 ATOM 5659 C C . LEU B 1 374 ? 10.754 7.115 38.926 1.00 34.00 ? 374 LEU B C 1 ATOM 5660 O O . LEU B 1 374 ? 10.812 6.738 37.776 1.00 30.77 ? 374 LEU B O 1 ATOM 5661 C CB . LEU B 1 374 ? 8.604 8.383 38.904 1.00 32.89 ? 374 LEU B CB 1 ATOM 5662 C CG . LEU B 1 374 ? 7.809 7.325 39.692 1.00 36.77 ? 374 LEU B CG 1 ATOM 5663 C CD1 . LEU B 1 374 ? 7.896 7.488 41.210 1.00 27.74 ? 374 LEU B CD1 1 ATOM 5664 C CD2 . LEU B 1 374 ? 6.339 7.360 39.311 1.00 44.43 ? 374 LEU B CD2 1 ATOM 5665 N N . MET B 1 375 ? 11.252 6.443 39.953 1.00 24.11 ? 375 MET B N 1 ATOM 5666 C CA . MET B 1 375 ? 11.935 5.179 39.762 1.00 23.91 ? 375 MET B CA 1 ATOM 5667 C C . MET B 1 375 ? 11.133 3.973 40.246 1.00 34.68 ? 375 MET B C 1 ATOM 5668 O O . MET B 1 375 ? 11.298 2.861 39.765 1.00 27.06 ? 375 MET B O 1 ATOM 5669 C CB . MET B 1 375 ? 13.276 5.159 40.527 1.00 23.88 ? 375 MET B CB 1 ATOM 5670 C CG . MET B 1 375 ? 14.086 6.429 40.359 1.00 29.38 ? 375 MET B CG 1 ATOM 5671 S SD . MET B 1 375 ? 14.975 6.410 38.778 1.00 31.23 ? 375 MET B SD 1 ATOM 5672 C CE . MET B 1 375 ? 16.267 5.177 39.080 1.00 20.04 ? 375 MET B CE 1 ATOM 5673 N N . VAL B 1 376 ? 10.309 4.185 41.256 1.00 34.82 ? 376 VAL B N 1 ATOM 5674 C CA . VAL B 1 376 ? 9.517 3.129 41.837 1.00 18.97 ? 376 VAL B CA 1 ATOM 5675 C C . VAL B 1 376 ? 8.127 3.609 42.050 1.00 33.22 ? 376 VAL B C 1 ATOM 5676 O O . VAL B 1 376 ? 7.880 4.699 42.570 1.00 30.44 ? 376 VAL B O 1 ATOM 5677 C CB . VAL B 1 376 ? 10.055 2.636 43.160 1.00 26.57 ? 376 VAL B CB 1 ATOM 5678 C CG1 . VAL B 1 376 ? 9.081 1.652 43.803 1.00 24.56 ? 376 VAL B CG1 1 ATOM 5679 C CG2 . VAL B 1 376 ? 11.395 1.959 42.913 1.00 34.96 ? 376 VAL B CG2 1 ATOM 5680 N N . LYS B 1 377 ? 7.241 2.741 41.645 1.00 30.97 ? 377 LYS B N 1 ATOM 5681 C CA . LYS B 1 377 ? 5.841 3.005 41.782 1.00 38.91 ? 377 LYS B CA 1 ATOM 5682 C C . LYS B 1 377 ? 5.162 1.774 42.307 1.00 42.68 ? 377 LYS B C 1 ATOM 5683 O O . LYS B 1 377 ? 5.372 0.676 41.817 1.00 40.98 ? 377 LYS B O 1 ATOM 5684 C CB . LYS B 1 377 ? 5.206 3.463 40.482 1.00 44.83 ? 377 LYS B CB 1 ATOM 5685 C CG . LYS B 1 377 ? 3.935 4.252 40.691 1.00 53.09 ? 377 LYS B CG 1 ATOM 5686 C CD . LYS B 1 377 ? 3.058 4.233 39.435 1.00 100.00 ? 377 LYS B CD 1 ATOM 5687 C CE . LYS B 1 377 ? 1.763 5.068 39.508 1.00 100.00 ? 377 LYS B CE 1 ATOM 5688 N NZ . LYS B 1 377 ? 1.853 6.359 38.846 1.00 100.00 ? 377 LYS B NZ 1 ATOM 5689 N N . ASP B 1 378 ? 4.351 1.998 43.315 1.00 48.94 ? 378 ASP B N 1 ATOM 5690 C CA . ASP B 1 378 ? 3.602 0.950 43.983 1.00 54.25 ? 378 ASP B CA 1 ATOM 5691 C C . ASP B 1 378 ? 4.527 -0.132 44.457 1.00 58.00 ? 378 ASP B C 1 ATOM 5692 O O . ASP B 1 378 ? 4.235 -1.328 44.384 1.00 58.72 ? 378 ASP B O 1 ATOM 5693 C CB . ASP B 1 378 ? 2.401 0.391 43.194 1.00 57.66 ? 378 ASP B CB 1 ATOM 5694 C CG . ASP B 1 378 ? 1.337 1.426 42.911 1.00 90.61 ? 378 ASP B CG 1 ATOM 5695 O OD1 . ASP B 1 378 ? 0.882 2.153 43.784 1.00 100.00 ? 378 ASP B OD1 1 ATOM 5696 O OD2 . ASP B 1 378 ? 0.965 1.424 41.645 1.00 43.54 ? 378 ASP B OD2 1 ATOM 5697 N N . GLY B 1 379 ? 5.655 0.332 44.965 1.00 44.54 ? 379 GLY B N 1 ATOM 5698 C CA . GLY B 1 379 ? 6.647 -0.578 45.493 1.00 39.84 ? 379 GLY B CA 1 ATOM 5699 C C . GLY B 1 379 ? 7.291 -1.402 44.402 1.00 45.64 ? 379 GLY B C 1 ATOM 5700 O O . GLY B 1 379 ? 7.803 -2.490 44.669 1.00 60.94 ? 379 GLY B O 1 ATOM 5701 N N . LYS B 1 380 ? 7.286 -0.879 43.174 1.00 34.38 ? 380 LYS B N 1 ATOM 5702 C CA . LYS B 1 380 ? 7.889 -1.597 42.048 1.00 39.08 ? 380 LYS B CA 1 ATOM 5703 C C . LYS B 1 380 ? 8.662 -0.753 41.045 1.00 46.06 ? 380 LYS B C 1 ATOM 5704 O O . LYS B 1 380 ? 8.196 0.254 40.509 1.00 49.75 ? 380 LYS B O 1 ATOM 5705 C CB . LYS B 1 380 ? 7.032 -2.684 41.409 1.00 31.65 ? 380 LYS B CB 1 ATOM 5706 C CG . LYS B 1 380 ? 6.912 -3.916 42.305 1.00 80.56 ? 380 LYS B CG 1 ATOM 5707 C CD . LYS B 1 380 ? 5.850 -4.916 41.866 1.00 100.00 ? 380 LYS B CD 1 ATOM 5708 C CE . LYS B 1 380 ? 4.520 -4.827 42.623 1.00 100.00 ? 380 LYS B CE 1 ATOM 5709 N NZ . LYS B 1 380 ? 3.505 -5.795 42.219 1.00 100.00 ? 380 LYS B NZ 1 ATOM 5710 N N . ALA B 1 381 ? 9.890 -1.197 40.800 1.00 34.77 ? 381 ALA B N 1 ATOM 5711 C CA . ALA B 1 381 ? 10.750 -0.471 39.908 1.00 30.48 ? 381 ALA B CA 1 ATOM 5712 C C . ALA B 1 381 ? 10.091 -0.285 38.571 1.00 37.03 ? 381 ALA B C 1 ATOM 5713 O O . ALA B 1 381 ? 9.625 -1.235 37.970 1.00 44.32 ? 381 ALA B O 1 ATOM 5714 C CB . ALA B 1 381 ? 12.164 -1.042 39.815 1.00 21.01 ? 381 ALA B CB 1 ATOM 5715 N N . CYS B 1 382 ? 10.030 0.941 38.127 1.00 38.10 ? 382 CYS B N 1 ATOM 5716 C CA . CYS B 1 382 ? 9.460 1.209 36.834 1.00 45.57 ? 382 CYS B CA 1 ATOM 5717 C C . CYS B 1 382 ? 10.615 1.623 35.943 1.00 41.85 ? 382 CYS B C 1 ATOM 5718 O O . CYS B 1 382 ? 10.442 1.871 34.770 1.00 51.52 ? 382 CYS B O 1 ATOM 5719 C CB . CYS B 1 382 ? 8.311 2.246 36.875 1.00 45.85 ? 382 CYS B CB 1 ATOM 5720 S SG . CYS B 1 382 ? 8.824 3.821 37.577 1.00 45.48 ? 382 CYS B SG 1 ATOM 5721 N N . VAL B 1 383 ? 11.807 1.713 36.554 1.00 32.24 ? 383 VAL B N 1 ATOM 5722 C CA . VAL B 1 383 ? 13.050 2.062 35.895 1.00 32.81 ? 383 VAL B CA 1 ATOM 5723 C C . VAL B 1 383 ? 14.070 1.004 36.267 1.00 45.38 ? 383 VAL B C 1 ATOM 5724 O O . VAL B 1 383 ? 14.345 0.758 37.446 1.00 50.70 ? 383 VAL B O 1 ATOM 5725 C CB . VAL B 1 383 ? 13.596 3.459 36.215 1.00 39.95 ? 383 VAL B CB 1 ATOM 5726 C CG1 . VAL B 1 383 ? 14.851 3.733 35.395 1.00 37.52 ? 383 VAL B CG1 1 ATOM 5727 C CG2 . VAL B 1 383 ? 12.559 4.554 35.969 1.00 35.93 ? 383 VAL B CG2 1 ATOM 5728 N N . LYS B 1 384 ? 14.616 0.335 35.263 1.00 44.78 ? 384 LYS B N 1 ATOM 5729 C CA . LYS B 1 384 ? 15.585 -0.712 35.550 1.00 34.37 ? 384 LYS B CA 1 ATOM 5730 C C . LYS B 1 384 ? 16.902 -0.462 34.843 1.00 35.70 ? 384 LYS B C 1 ATOM 5731 O O . LYS B 1 384 ? 17.034 0.292 33.846 1.00 23.89 ? 384 LYS B O 1 ATOM 5732 C CB . LYS B 1 384 ? 15.139 -2.138 35.160 1.00 31.26 ? 384 LYS B CB 1 ATOM 5733 C CG . LYS B 1 384 ? 13.866 -2.663 35.807 1.00 37.74 ? 384 LYS B CG 1 ATOM 5734 C CD . LYS B 1 384 ? 13.357 -3.934 35.137 1.00 100.00 ? 384 LYS B CD 1 ATOM 5735 C CE . LYS B 1 384 ? 11.900 -4.260 35.477 1.00 100.00 ? 384 LYS B CE 1 ATOM 5736 N NZ . LYS B 1 384 ? 11.287 -5.138 34.478 1.00 100.00 ? 384 LYS B NZ 1 ATOM 5737 N N . GLY B 1 385 ? 17.875 -1.179 35.368 1.00 40.09 ? 385 GLY B N 1 ATOM 5738 C CA . GLY B 1 385 ? 19.216 -1.160 34.811 1.00 41.22 ? 385 GLY B CA 1 ATOM 5739 C C . GLY B 1 385 ? 19.227 -1.680 33.373 1.00 38.61 ? 385 GLY B C 1 ATOM 5740 O O . GLY B 1 385 ? 18.493 -2.574 32.965 1.00 37.76 ? 385 GLY B O 1 ATOM 5741 N N . THR B 1 386 ? 20.072 -1.092 32.568 1.00 42.77 ? 386 THR B N 1 ATOM 5742 C CA . THR B 1 386 ? 20.178 -1.462 31.179 1.00 38.29 ? 386 THR B CA 1 ATOM 5743 C C . THR B 1 386 ? 20.012 -2.932 30.819 1.00 50.43 ? 386 THR B C 1 ATOM 5744 O O . THR B 1 386 ? 19.461 -3.213 29.731 1.00 36.37 ? 386 THR B O 1 ATOM 5745 C CB . THR B 1 386 ? 21.445 -0.911 30.552 1.00 35.67 ? 386 THR B CB 1 ATOM 5746 O OG1 . THR B 1 386 ? 21.290 0.493 30.476 1.00 53.87 ? 386 THR B OG1 1 ATOM 5747 C CG2 . THR B 1 386 ? 21.565 -1.484 29.150 1.00 36.37 ? 386 THR B CG2 1 ATOM 5748 N N . PHE B 1 387 ? 20.505 -3.843 31.686 1.00 52.28 ? 387 PHE B N 1 ATOM 5749 C CA . PHE B 1 387 ? 20.435 -5.308 31.478 1.00 41.61 ? 387 PHE B CA 1 ATOM 5750 C C . PHE B 1 387 ? 19.730 -6.063 32.559 1.00 66.52 ? 387 PHE B C 1 ATOM 5751 O O . PHE B 1 387 ? 19.902 -7.282 32.685 1.00 62.21 ? 387 PHE B O 1 ATOM 5752 C CB . PHE B 1 387 ? 21.797 -5.975 31.343 1.00 37.83 ? 387 PHE B CB 1 ATOM 5753 C CG . PHE B 1 387 ? 22.451 -5.382 30.150 1.00 44.29 ? 387 PHE B CG 1 ATOM 5754 C CD1 . PHE B 1 387 ? 23.595 -4.591 30.244 1.00 35.39 ? 387 PHE B CD1 1 ATOM 5755 C CD2 . PHE B 1 387 ? 21.858 -5.559 28.904 1.00 45.98 ? 387 PHE B CD2 1 ATOM 5756 C CE1 . PHE B 1 387 ? 24.147 -4.059 29.076 1.00 36.94 ? 387 PHE B CE1 1 ATOM 5757 C CE2 . PHE B 1 387 ? 22.383 -5.018 27.733 1.00 39.94 ? 387 PHE B CE2 1 ATOM 5758 C CZ . PHE B 1 387 ? 23.548 -4.259 27.830 1.00 32.23 ? 387 PHE B CZ 1 ATOM 5759 N N . GLU B 1 388 ? 18.992 -5.324 33.355 1.00 75.10 ? 388 GLU B N 1 ATOM 5760 C CA . GLU B 1 388 ? 18.257 -5.971 34.392 1.00 78.29 ? 388 GLU B CA 1 ATOM 5761 C C . GLU B 1 388 ? 17.230 -6.820 33.702 1.00 84.83 ? 388 GLU B C 1 ATOM 5762 O O . GLU B 1 388 ? 16.653 -6.410 32.680 1.00 72.83 ? 388 GLU B O 1 ATOM 5763 C CB . GLU B 1 388 ? 17.574 -4.955 35.290 1.00 79.84 ? 388 GLU B CB 1 ATOM 5764 C CG . GLU B 1 388 ? 18.480 -4.568 36.444 1.00 31.45 ? 388 GLU B CG 1 ATOM 5765 C CD . GLU B 1 388 ? 17.624 -3.932 37.468 1.00 44.67 ? 388 GLU B CD 1 ATOM 5766 O OE1 . GLU B 1 388 ? 17.593 -2.728 37.598 1.00 59.44 ? 388 GLU B OE1 1 ATOM 5767 O OE2 . GLU B 1 388 ? 16.844 -4.793 38.094 1.00 31.55 ? 388 GLU B OE2 1 ATOM 5768 N N . THR B 1 389 ? 17.052 -8.004 34.264 1.00 92.03 ? 389 THR B N 1 ATOM 5769 C CA . THR B 1 389 ? 16.102 -8.949 33.721 1.00 100.00 ? 389 THR B CA 1 ATOM 5770 C C . THR B 1 389 ? 15.235 -9.554 34.855 1.00 100.00 ? 389 THR B C 1 ATOM 5771 O O . THR B 1 389 ? 14.498 -8.864 35.505 1.00 100.00 ? 389 THR B O 1 ATOM 5772 C CB . THR B 1 389 ? 16.791 -10.044 32.863 1.00 100.00 ? 389 THR B CB 1 ATOM 5773 O OG1 . THR B 1 389 ? 18.068 -10.402 33.417 1.00 100.00 ? 389 THR B OG1 1 ATOM 5774 C CG2 . THR B 1 389 ? 16.888 -9.559 31.402 1.00 100.00 ? 389 THR B CG2 1 HETATM 5775 ZN ZN . ZN C 2 . ? 48.328 26.055 21.377 1.00 51.61 ? 401 ZN A ZN 1 HETATM 5776 ZN ZN . ZN D 2 . ? 49.928 24.626 18.243 1.00 52.44 ? 402 ZN A ZN 1 HETATM 5777 N N . ASP E 3 . ? 53.298 28.211 21.633 1.00 51.03 ? 450 ASP A N 1 HETATM 5778 C CA . ASP E 3 . ? 52.348 27.428 22.148 1.00 34.29 ? 450 ASP A CA 1 HETATM 5779 C C . ASP E 3 . ? 52.708 26.964 23.532 1.00 40.08 ? 450 ASP A C 1 HETATM 5780 O O . ASP E 3 . ? 53.341 25.877 23.684 1.00 33.52 ? 450 ASP A O 1 HETATM 5781 C CB . ASP E 3 . ? 52.315 26.066 21.446 1.00 40.89 ? 450 ASP A CB 1 HETATM 5782 C CG . ASP E 3 . ? 51.203 26.035 20.473 1.00 36.77 ? 450 ASP A CG 1 HETATM 5783 O OD1 . ASP E 3 . ? 50.612 27.125 20.165 1.00 87.06 ? 450 ASP A OD1 1 HETATM 5784 O OD2 . ASP E 3 . ? 50.843 24.782 20.288 1.00 70.75 ? 450 ASP A OD2 1 HETATM 5785 O OXT . ASP E 3 . ? 52.349 27.660 24.528 1.00 27.90 ? 450 ASP A OXT 1 HETATM 5786 ZN ZN . ZN F 2 . ? 31.687 -4.906 53.074 1.00 46.47 ? 501 ZN B ZN 1 HETATM 5787 ZN ZN . ZN G 2 . ? 33.814 -5.392 56.056 1.00 45.21 ? 502 ZN B ZN 1 HETATM 5788 N N . ASP H 3 . ? 32.597 -10.346 52.863 1.00 51.08 ? 550 ASP B N 1 HETATM 5789 C CA . ASP H 3 . ? 32.690 -9.137 52.265 1.00 100.00 ? 550 ASP B CA 1 HETATM 5790 C C . ASP H 3 . ? 33.122 -9.192 50.808 1.00 43.30 ? 550 ASP B C 1 HETATM 5791 O O . ASP H 3 . ? 34.331 -8.985 50.529 1.00 54.74 ? 550 ASP B O 1 HETATM 5792 C CB . ASP H 3 . ? 33.782 -8.260 52.902 1.00 40.58 ? 550 ASP B CB 1 HETATM 5793 C CG . ASP H 3 . ? 33.178 -7.533 54.042 1.00 47.33 ? 550 ASP B CG 1 HETATM 5794 O OD1 . ASP H 3 . ? 33.836 -6.934 54.835 1.00 38.38 ? 550 ASP B OD1 1 HETATM 5795 O OD2 . ASP H 3 . ? 31.875 -7.625 54.082 1.00 51.78 ? 550 ASP B OD2 1 HETATM 5796 O OXT . ASP H 3 . ? 32.267 -9.438 49.922 1.00 30.33 ? 550 ASP B OXT 1 HETATM 5797 O O . HOH I 4 . ? 27.328 27.368 24.183 1.00 18.48 ? 391 HOH A O 1 HETATM 5798 O O . HOH I 4 . ? 52.343 22.046 35.702 1.00 15.89 ? 392 HOH A O 1 HETATM 5799 O O . HOH I 4 . ? 41.199 9.892 18.008 1.00 13.74 ? 393 HOH A O 1 HETATM 5800 O O . HOH I 4 . ? 29.276 27.282 30.953 1.00 19.45 ? 394 HOH A O 1 HETATM 5801 O O . HOH I 4 . ? 47.249 18.709 26.069 1.00 21.21 ? 395 HOH A O 1 HETATM 5802 O O . HOH I 4 . ? 36.709 26.506 19.369 1.00 26.05 ? 396 HOH A O 1 HETATM 5803 O O . HOH I 4 . ? 32.191 1.867 29.162 1.00 22.18 ? 397 HOH A O 1 HETATM 5804 O O . HOH I 4 . ? 27.076 23.360 7.781 1.00 36.77 ? 398 HOH A O 1 HETATM 5805 O O . HOH I 4 . ? 55.738 26.460 29.645 1.00 20.00 ? 399 HOH A O 1 HETATM 5806 O O . HOH I 4 . ? 35.917 9.381 32.282 1.00 25.26 ? 400 HOH A O 1 HETATM 5807 O O . HOH I 4 . ? 58.685 30.876 34.482 1.00 25.00 ? 403 HOH A O 1 HETATM 5808 O O . HOH I 4 . ? 52.188 8.873 29.861 1.00 44.54 ? 404 HOH A O 1 HETATM 5809 O O . HOH I 4 . ? 50.764 13.766 23.214 1.00 26.81 ? 405 HOH A O 1 HETATM 5810 O O . HOH I 4 . ? 27.448 24.339 12.559 1.00 30.66 ? 406 HOH A O 1 HETATM 5811 O O . HOH I 4 . ? 62.217 18.718 16.536 1.00 27.36 ? 407 HOH A O 1 HETATM 5812 O O . HOH I 4 . ? 53.122 14.577 25.892 1.00 28.03 ? 408 HOH A O 1 HETATM 5813 O O . HOH I 4 . ? 36.331 37.325 21.790 1.00 27.20 ? 409 HOH A O 1 HETATM 5814 O O . HOH I 4 . ? 60.254 25.366 30.575 1.00 24.60 ? 410 HOH A O 1 HETATM 5815 O O . HOH I 4 . ? 14.850 37.481 24.766 1.00 36.79 ? 411 HOH A O 1 HETATM 5816 O O . HOH I 4 . ? 55.446 15.510 18.775 1.00 23.18 ? 412 HOH A O 1 HETATM 5817 O O . HOH I 4 . ? 52.467 29.954 34.332 1.00 31.11 ? 413 HOH A O 1 HETATM 5818 O O . HOH I 4 . ? 41.677 17.442 40.302 1.00 24.23 ? 414 HOH A O 1 HETATM 5819 O O . HOH I 4 . ? 41.867 38.521 25.993 1.00 34.93 ? 415 HOH A O 1 HETATM 5820 O O . HOH I 4 . ? 55.371 18.629 24.592 1.00 31.03 ? 416 HOH A O 1 HETATM 5821 O O . HOH I 4 . ? 41.850 -1.974 24.013 1.00 27.84 ? 417 HOH A O 1 HETATM 5822 O O . HOH I 4 . ? 27.702 29.427 36.451 1.00 30.88 ? 418 HOH A O 1 HETATM 5823 O O . HOH I 4 . ? 35.627 16.860 37.554 1.00 24.81 ? 419 HOH A O 1 HETATM 5824 O O . HOH I 4 . ? 58.515 10.366 18.779 1.00 23.28 ? 420 HOH A O 1 HETATM 5825 O O . HOH I 4 . ? 57.947 17.814 21.206 1.00 27.49 ? 421 HOH A O 1 HETATM 5826 O O . HOH I 4 . ? 49.601 31.786 38.220 1.00 45.73 ? 422 HOH A O 1 HETATM 5827 O O . HOH I 4 . ? 48.156 1.724 26.653 1.00 55.43 ? 423 HOH A O 1 HETATM 5828 O O . HOH I 4 . ? 48.303 2.728 32.960 1.00 41.29 ? 424 HOH A O 1 HETATM 5829 O O . HOH I 4 . ? 49.326 4.966 25.886 1.00 46.16 ? 425 HOH A O 1 HETATM 5830 O O . HOH I 4 . ? 61.272 17.321 14.354 1.00 21.77 ? 426 HOH A O 1 HETATM 5831 O O . HOH I 4 . ? 30.859 5.876 24.699 1.00 36.78 ? 427 HOH A O 1 HETATM 5832 O O . HOH I 4 . ? 9.930 26.269 24.495 1.00 32.74 ? 428 HOH A O 1 HETATM 5833 O O . HOH I 4 . ? 52.061 8.587 34.472 1.00 61.23 ? 429 HOH A O 1 HETATM 5834 O O . HOH I 4 . ? 37.897 24.880 44.859 1.00 29.40 ? 430 HOH A O 1 HETATM 5835 O O . HOH I 4 . ? 13.516 28.613 46.745 1.00 37.40 ? 431 HOH A O 1 HETATM 5836 O O . HOH I 4 . ? 42.963 1.113 21.307 1.00 30.85 ? 432 HOH A O 1 HETATM 5837 O O . HOH I 4 . ? 37.839 15.489 11.363 1.00 33.21 ? 433 HOH A O 1 HETATM 5838 O O . HOH I 4 . ? 24.360 27.401 25.059 1.00 41.65 ? 434 HOH A O 1 HETATM 5839 O O . HOH I 4 . ? 48.104 28.920 40.533 1.00 51.55 ? 435 HOH A O 1 HETATM 5840 O O . HOH I 4 . ? 20.337 39.169 34.599 1.00 46.39 ? 436 HOH A O 1 HETATM 5841 O O . HOH I 4 . ? 42.224 22.855 18.438 1.00 30.81 ? 437 HOH A O 1 HETATM 5842 O O . HOH I 4 . ? 29.890 20.317 13.738 1.00 48.27 ? 438 HOH A O 1 HETATM 5843 O O . HOH I 4 . ? 36.305 21.562 45.213 1.00 45.62 ? 439 HOH A O 1 HETATM 5844 O O . HOH I 4 . ? 15.255 43.431 20.237 1.00 40.52 ? 440 HOH A O 1 HETATM 5845 O O . HOH I 4 . ? 10.401 27.237 49.694 1.00 35.48 ? 441 HOH A O 1 HETATM 5846 O O . HOH I 4 . ? 32.686 36.809 34.772 1.00 31.69 ? 442 HOH A O 1 HETATM 5847 O O . HOH I 4 . ? 54.002 26.601 37.038 1.00 20.09 ? 443 HOH A O 1 HETATM 5848 O O . HOH I 4 . ? 22.121 43.020 14.347 1.00 54.29 ? 444 HOH A O 1 HETATM 5849 O O . HOH I 4 . ? 40.645 29.790 37.622 1.00 26.92 ? 445 HOH A O 1 HETATM 5850 O O . HOH I 4 . ? 15.009 29.394 12.341 1.00 74.33 ? 446 HOH A O 1 HETATM 5851 O O . HOH I 4 . ? 44.758 17.409 39.632 1.00 25.23 ? 447 HOH A O 1 HETATM 5852 O O . HOH I 4 . ? 58.401 23.947 11.291 1.00 42.13 ? 448 HOH A O 1 HETATM 5853 O O . HOH I 4 . ? 20.867 37.857 10.078 1.00 73.90 ? 449 HOH A O 1 HETATM 5854 O O . HOH I 4 . ? 6.662 36.052 38.198 1.00 57.91 ? 451 HOH A O 1 HETATM 5855 O O . HOH I 4 . ? 32.682 43.381 22.970 1.00 42.42 ? 452 HOH A O 1 HETATM 5856 O O . HOH I 4 . ? 22.394 19.879 29.174 1.00 60.72 ? 453 HOH A O 1 HETATM 5857 O O . HOH I 4 . ? 56.353 25.206 12.479 1.00 44.56 ? 454 HOH A O 1 HETATM 5858 O O . HOH I 4 . ? 51.408 11.741 35.609 1.00 43.70 ? 455 HOH A O 1 HETATM 5859 O O . HOH I 4 . ? 26.218 40.204 6.570 1.00 46.72 ? 456 HOH A O 1 HETATM 5860 O O . HOH I 4 . ? 34.880 19.135 37.172 1.00 38.44 ? 457 HOH A O 1 HETATM 5861 O O . HOH I 4 . ? 46.761 27.113 37.503 1.00 35.24 ? 458 HOH A O 1 HETATM 5862 O O . HOH I 4 . ? 29.372 26.748 39.405 1.00 59.88 ? 459 HOH A O 1 HETATM 5863 O O . HOH I 4 . ? 33.140 42.937 27.645 1.00 57.93 ? 460 HOH A O 1 HETATM 5864 O O . HOH I 4 . ? 36.716 41.881 20.285 1.00 63.96 ? 461 HOH A O 1 HETATM 5865 O O . HOH I 4 . ? 55.883 14.881 11.620 1.00 30.48 ? 462 HOH A O 1 HETATM 5866 O O . HOH I 4 . ? 3.637 33.091 47.940 1.00 36.01 ? 463 HOH A O 1 HETATM 5867 O O . HOH I 4 . ? 17.740 19.352 25.248 1.00 66.00 ? 464 HOH A O 1 HETATM 5868 O O . HOH I 4 . ? 54.126 16.863 31.458 1.00 47.46 ? 465 HOH A O 1 HETATM 5869 O O . HOH I 4 . ? 46.380 34.712 34.576 1.00 50.05 ? 466 HOH A O 1 HETATM 5870 O O . HOH I 4 . ? 49.555 8.142 37.725 1.00 63.09 ? 467 HOH A O 1 HETATM 5871 O O . HOH I 4 . ? 50.964 8.223 22.898 1.00 55.66 ? 468 HOH A O 1 HETATM 5872 O O . HOH I 4 . ? 55.088 29.274 37.540 1.00 43.51 ? 469 HOH A O 1 HETATM 5873 O O . HOH I 4 . ? 58.302 16.800 33.395 1.00 64.35 ? 470 HOH A O 1 HETATM 5874 O O . HOH I 4 . ? 11.804 41.095 37.958 1.00 61.00 ? 471 HOH A O 1 HETATM 5875 O O . HOH I 4 . ? 29.078 27.126 26.352 1.00 25.47 ? 472 HOH A O 1 HETATM 5876 O O . HOH I 4 . ? 43.876 27.301 17.699 1.00 26.73 ? 473 HOH A O 1 HETATM 5877 O O . HOH I 4 . ? 47.690 25.038 29.525 1.00 10.65 ? 474 HOH A O 1 HETATM 5878 O O . HOH I 4 . ? 50.430 24.969 27.624 1.00 18.53 ? 475 HOH A O 1 HETATM 5879 O O . HOH I 4 . ? 53.084 23.607 27.439 1.00 18.12 ? 476 HOH A O 1 HETATM 5880 O O . HOH I 4 . ? 54.467 25.341 26.065 1.00 20.61 ? 477 HOH A O 1 HETATM 5881 O O . HOH I 4 . ? 64.042 32.819 29.241 1.00 23.71 ? 478 HOH A O 1 HETATM 5882 O O . HOH I 4 . ? 44.923 35.528 32.063 1.00 50.94 ? 479 HOH A O 1 HETATM 5883 O O . HOH I 4 . ? 40.331 32.571 37.826 1.00 39.98 ? 480 HOH A O 1 HETATM 5884 O O . HOH I 4 . ? 36.702 40.346 22.695 1.00 45.75 ? 481 HOH A O 1 HETATM 5885 O O . HOH I 4 . ? 58.295 19.306 26.581 1.00 21.22 ? 482 HOH A O 1 HETATM 5886 O O . HOH I 4 . ? 35.051 21.138 39.839 1.00 39.83 ? 483 HOH A O 1 HETATM 5887 O O . HOH I 4 . ? 27.993 21.731 32.230 1.00 51.24 ? 484 HOH A O 1 HETATM 5888 O O . HOH I 4 . ? 55.246 8.950 27.072 1.00 64.21 ? 485 HOH A O 1 HETATM 5889 O O . HOH I 4 . ? 60.162 21.400 5.385 1.00 46.41 ? 486 HOH A O 1 HETATM 5890 O O . HOH I 4 . ? 52.935 -0.004 21.644 1.00 55.74 ? 487 HOH A O 1 HETATM 5891 O O . HOH I 4 . ? 35.776 7.379 20.368 1.00 32.76 ? 488 HOH A O 1 HETATM 5892 O O . HOH I 4 . ? 36.999 3.342 10.124 1.00 49.90 ? 489 HOH A O 1 HETATM 5893 O O . HOH I 4 . ? 34.900 9.483 10.019 1.00 51.20 ? 490 HOH A O 1 HETATM 5894 O O . HOH I 4 . ? 52.345 30.686 3.308 1.00 39.09 ? 491 HOH A O 1 HETATM 5895 O O . HOH I 4 . ? 60.541 39.129 21.298 1.00 69.59 ? 492 HOH A O 1 HETATM 5896 O O . HOH I 4 . ? 45.623 38.158 20.524 1.00 45.96 ? 493 HOH A O 1 HETATM 5897 O O . HOH I 4 . ? 44.503 37.659 45.701 1.00 63.52 ? 494 HOH A O 1 HETATM 5898 O O . HOH I 4 . ? 52.434 28.042 17.590 1.00 55.65 ? 495 HOH A O 1 HETATM 5899 O O . HOH I 4 . ? 3.020 31.164 46.223 1.00 42.83 ? 496 HOH A O 1 HETATM 5900 O O . HOH I 4 . ? 8.651 29.188 51.890 1.00 53.86 ? 497 HOH A O 1 HETATM 5901 O O . HOH I 4 . ? 13.388 31.699 40.900 1.00 47.16 ? 498 HOH A O 1 HETATM 5902 O O . HOH I 4 . ? 10.659 43.155 29.279 1.00 41.46 ? 499 HOH A O 1 HETATM 5903 O O . HOH I 4 . ? 15.943 42.557 35.548 1.00 72.70 ? 500 HOH A O 1 HETATM 5904 O O . HOH I 4 . ? 17.258 46.614 26.256 1.00 43.60 ? 501 HOH A O 1 HETATM 5905 O O . HOH I 4 . ? 18.911 47.329 22.635 1.00 62.97 ? 502 HOH A O 1 HETATM 5906 O O . HOH I 4 . ? 49.456 28.091 36.182 1.00 38.42 ? 503 HOH A O 1 HETATM 5907 O O . HOH I 4 . ? 64.678 30.204 21.786 1.00 41.12 ? 504 HOH A O 1 HETATM 5908 O O . HOH I 4 . ? 65.994 29.343 19.036 1.00 54.58 ? 505 HOH A O 1 HETATM 5909 O O . HOH I 4 . ? 66.526 31.678 25.894 1.00 45.15 ? 506 HOH A O 1 HETATM 5910 O O . HOH I 4 . ? 66.033 34.824 25.735 1.00 70.84 ? 507 HOH A O 1 HETATM 5911 O O . HOH I 4 . ? 38.973 38.925 27.350 1.00 48.66 ? 508 HOH A O 1 HETATM 5912 O O . HOH I 4 . ? 57.588 12.605 12.553 1.00 52.34 ? 509 HOH A O 1 HETATM 5913 O O . HOH I 4 . ? 31.440 14.955 25.511 1.00 38.82 ? 510 HOH A O 1 HETATM 5914 O O . HOH I 4 . ? 37.192 7.821 7.809 1.00 56.08 ? 511 HOH A O 1 HETATM 5915 O O . HOH I 4 . ? 39.703 16.903 -1.702 1.00 62.62 ? 512 HOH A O 1 HETATM 5916 O O . HOH I 4 . ? 42.964 23.229 -2.055 1.00 43.50 ? 513 HOH A O 1 HETATM 5917 O O . HOH I 4 . ? 40.037 23.213 -2.530 1.00 69.14 ? 514 HOH A O 1 HETATM 5918 O O . HOH I 4 . ? 29.816 25.864 2.248 1.00 64.03 ? 515 HOH A O 1 HETATM 5919 O O . HOH I 4 . ? 27.862 23.586 1.522 1.00 41.48 ? 516 HOH A O 1 HETATM 5920 O O . HOH I 4 . ? 63.058 37.218 21.967 1.00 43.75 ? 517 HOH A O 1 HETATM 5921 O O . HOH I 4 . ? 36.864 23.407 -4.283 1.00 75.93 ? 518 HOH A O 1 HETATM 5922 O O . HOH I 4 . ? 31.142 17.366 12.978 1.00 52.50 ? 519 HOH A O 1 HETATM 5923 O O . HOH I 4 . ? 30.867 46.457 14.819 1.00 57.05 ? 520 HOH A O 1 HETATM 5924 O O . HOH I 4 . ? 24.578 45.295 29.574 1.00 70.63 ? 521 HOH A O 1 HETATM 5925 O O . HOH I 4 . ? 66.692 27.255 17.203 1.00 58.98 ? 522 HOH A O 1 HETATM 5926 O O . HOH J 4 . ? 37.724 11.888 37.268 1.00 20.32 ? 391 HOH B O 1 HETATM 5927 O O . HOH J 4 . ? 34.784 9.707 62.812 1.00 23.44 ? 392 HOH B O 1 HETATM 5928 O O . HOH J 4 . ? 34.471 -9.757 37.137 1.00 20.63 ? 393 HOH B O 1 HETATM 5929 O O . HOH J 4 . ? 15.384 -0.937 52.683 1.00 24.50 ? 394 HOH B O 1 HETATM 5930 O O . HOH J 4 . ? 18.079 16.048 48.825 1.00 33.25 ? 395 HOH B O 1 HETATM 5931 O O . HOH J 4 . ? 35.393 -11.542 44.825 1.00 19.98 ? 396 HOH B O 1 HETATM 5932 O O . HOH J 4 . ? 43.287 -0.360 51.066 1.00 23.14 ? 397 HOH B O 1 HETATM 5933 O O . HOH J 4 . ? 49.432 5.708 48.512 1.00 25.32 ? 398 HOH B O 1 HETATM 5934 O O . HOH J 4 . ? 37.221 -6.149 38.704 1.00 17.76 ? 399 HOH B O 1 HETATM 5935 O O . HOH J 4 . ? 43.779 -2.648 48.396 1.00 19.96 ? 400 HOH B O 1 HETATM 5936 O O . HOH J 4 . ? 44.463 -5.205 56.128 1.00 29.23 ? 401 HOH B O 1 HETATM 5937 O O . HOH J 4 . ? 41.321 9.836 56.314 1.00 13.80 ? 402 HOH B O 1 HETATM 5938 O O . HOH J 4 . ? 38.591 14.352 42.031 1.00 9.53 ? 403 HOH B O 1 HETATM 5939 O O . HOH J 4 . ? 49.948 16.939 47.692 1.00 17.04 ? 404 HOH B O 1 HETATM 5940 O O . HOH J 4 . ? 12.350 17.574 37.806 1.00 31.56 ? 405 HOH B O 1 HETATM 5941 O O . HOH J 4 . ? 32.195 -4.298 44.918 1.00 20.78 ? 406 HOH B O 1 HETATM 5942 O O . HOH J 4 . ? 37.126 0.033 47.993 1.00 19.13 ? 407 HOH B O 1 HETATM 5943 O O . HOH J 4 . ? 24.879 4.600 54.974 1.00 22.47 ? 408 HOH B O 1 HETATM 5944 O O . HOH J 4 . ? 45.996 -10.789 59.970 1.00 26.06 ? 409 HOH B O 1 HETATM 5945 O O . HOH J 4 . ? 30.914 1.622 56.139 1.00 24.94 ? 410 HOH B O 1 HETATM 5946 O O . HOH J 4 . ? 42.074 -6.702 49.660 1.00 28.12 ? 411 HOH B O 1 HETATM 5947 O O . HOH J 4 . ? 40.418 15.799 54.223 1.00 19.50 ? 412 HOH B O 1 HETATM 5948 O O . HOH J 4 . ? 34.796 -7.483 38.810 1.00 26.71 ? 413 HOH B O 1 HETATM 5949 O O . HOH J 4 . ? 21.732 13.651 61.258 1.00 31.56 ? 414 HOH B O 1 HETATM 5950 O O . HOH J 4 . ? 17.348 -4.133 64.154 1.00 42.15 ? 415 HOH B O 1 HETATM 5951 O O . HOH J 4 . ? 17.473 10.244 38.051 1.00 35.23 ? 416 HOH B O 1 HETATM 5952 O O . HOH J 4 . ? 32.644 10.495 36.565 1.00 23.45 ? 417 HOH B O 1 HETATM 5953 O O . HOH J 4 . ? 49.737 13.094 52.900 1.00 17.34 ? 418 HOH B O 1 HETATM 5954 O O . HOH J 4 . ? 49.141 5.020 51.489 1.00 34.32 ? 419 HOH B O 1 HETATM 5955 O O . HOH J 4 . ? 31.450 3.843 54.121 1.00 25.48 ? 420 HOH B O 1 HETATM 5956 O O . HOH J 4 . ? 44.795 -5.031 62.699 1.00 39.94 ? 421 HOH B O 1 HETATM 5957 O O . HOH J 4 . ? 37.935 -11.871 62.510 1.00 39.20 ? 422 HOH B O 1 HETATM 5958 O O . HOH J 4 . ? 28.568 -2.054 56.953 1.00 26.00 ? 423 HOH B O 1 HETATM 5959 O O . HOH J 4 . ? 45.150 -12.477 57.525 1.00 34.44 ? 424 HOH B O 1 HETATM 5960 O O . HOH J 4 . ? 51.063 15.688 50.492 1.00 21.46 ? 425 HOH B O 1 HETATM 5961 O O . HOH J 4 . ? 44.078 -8.507 53.139 1.00 29.04 ? 426 HOH B O 1 HETATM 5962 O O . HOH J 4 . ? 45.135 -6.805 42.650 1.00 39.28 ? 427 HOH B O 1 HETATM 5963 O O . HOH J 4 . ? 17.137 13.635 49.714 1.00 22.02 ? 428 HOH B O 1 HETATM 5964 O O . HOH J 4 . ? 42.782 -4.700 42.852 1.00 44.10 ? 429 HOH B O 1 HETATM 5965 O O . HOH J 4 . ? 36.776 -6.863 67.255 1.00 25.45 ? 430 HOH B O 1 HETATM 5966 O O . HOH J 4 . ? 45.424 12.677 66.288 1.00 57.71 ? 431 HOH B O 1 HETATM 5967 O O . HOH J 4 . ? 30.166 -10.640 71.349 1.00 38.65 ? 432 HOH B O 1 HETATM 5968 O O . HOH J 4 . ? 26.472 15.387 46.113 1.00 51.79 ? 433 HOH B O 1 HETATM 5969 O O . HOH J 4 . ? 20.103 10.030 43.322 1.00 27.96 ? 434 HOH B O 1 HETATM 5970 O O . HOH J 4 . ? 37.808 17.733 52.412 1.00 46.13 ? 435 HOH B O 1 HETATM 5971 O O . HOH J 4 . ? 36.667 2.632 34.644 1.00 32.01 ? 436 HOH B O 1 HETATM 5972 O O . HOH J 4 . ? 18.801 11.704 50.496 1.00 30.30 ? 437 HOH B O 1 HETATM 5973 O O . HOH J 4 . ? 34.111 14.150 58.495 1.00 47.29 ? 438 HOH B O 1 HETATM 5974 O O . HOH J 4 . ? 38.602 -14.512 43.861 1.00 31.18 ? 439 HOH B O 1 HETATM 5975 O O . HOH J 4 . ? 51.712 14.923 61.645 1.00 22.89 ? 440 HOH B O 1 HETATM 5976 O O . HOH J 4 . ? 29.265 12.357 61.723 1.00 43.27 ? 441 HOH B O 1 HETATM 5977 O O . HOH J 4 . ? 19.624 24.992 40.729 1.00 45.72 ? 442 HOH B O 1 HETATM 5978 O O . HOH J 4 . ? 20.209 23.884 49.301 1.00 61.17 ? 443 HOH B O 1 HETATM 5979 O O . HOH J 4 . ? 33.122 -16.200 39.641 1.00 28.51 ? 444 HOH B O 1 HETATM 5980 O O . HOH J 4 . ? 15.999 -4.336 47.357 1.00 35.15 ? 445 HOH B O 1 HETATM 5981 O O . HOH J 4 . ? 15.872 -10.449 57.830 1.00 69.17 ? 446 HOH B O 1 HETATM 5982 O O . HOH J 4 . ? 11.135 17.196 63.878 1.00 44.94 ? 447 HOH B O 1 HETATM 5983 O O . HOH J 4 . ? 22.027 11.149 72.373 1.00 51.27 ? 448 HOH B O 1 HETATM 5984 O O . HOH J 4 . ? 17.811 1.832 31.961 1.00 70.46 ? 449 HOH B O 1 HETATM 5985 O O . HOH J 4 . ? 7.750 20.988 32.761 1.00 42.68 ? 450 HOH B O 1 HETATM 5986 O O . HOH J 4 . ? 26.555 12.654 41.945 1.00 54.84 ? 451 HOH B O 1 HETATM 5987 O O . HOH J 4 . ? 10.243 20.448 62.376 1.00 55.50 ? 452 HOH B O 1 HETATM 5988 O O . HOH J 4 . ? 34.784 4.857 33.934 1.00 41.86 ? 453 HOH B O 1 HETATM 5989 O O . HOH J 4 . ? 50.138 2.175 53.524 1.00 49.68 ? 454 HOH B O 1 HETATM 5990 O O . HOH J 4 . ? 6.108 17.510 34.565 1.00 48.92 ? 455 HOH B O 1 HETATM 5991 O O . HOH J 4 . ? 53.400 7.699 61.723 1.00 42.99 ? 456 HOH B O 1 HETATM 5992 O O . HOH J 4 . ? 22.928 16.714 56.027 1.00 60.82 ? 457 HOH B O 1 HETATM 5993 O O . HOH J 4 . ? 48.290 -5.812 62.215 1.00 35.80 ? 458 HOH B O 1 HETATM 5994 O O . HOH J 4 . ? 48.042 2.174 51.596 1.00 44.74 ? 459 HOH B O 1 HETATM 5995 O O . HOH J 4 . ? 51.917 -1.750 64.698 1.00 47.73 ? 460 HOH B O 1 HETATM 5996 O O . HOH J 4 . ? 19.406 0.612 78.523 1.00 79.63 ? 461 HOH B O 1 HETATM 5997 O O . HOH J 4 . ? 38.326 20.608 50.094 1.00 37.18 ? 462 HOH B O 1 HETATM 5998 O O . HOH J 4 . ? 41.186 -3.062 72.503 1.00 40.42 ? 463 HOH B O 1 HETATM 5999 O O . HOH J 4 . ? 20.543 -9.131 54.753 1.00 54.56 ? 464 HOH B O 1 HETATM 6000 O O . HOH J 4 . ? 32.845 12.336 63.505 1.00 39.35 ? 465 HOH B O 1 HETATM 6001 O O . HOH J 4 . ? 3.627 16.679 49.855 1.00 20.44 ? 466 HOH B O 1 HETATM 6002 O O . HOH J 4 . ? -1.157 22.228 55.400 1.00 79.66 ? 467 HOH B O 1 HETATM 6003 O O . HOH J 4 . ? 4.927 24.517 55.710 1.00 72.50 ? 468 HOH B O 1 HETATM 6004 O O . HOH J 4 . ? -1.522 16.969 36.909 1.00 58.29 ? 469 HOH B O 1 HETATM 6005 O O . HOH J 4 . ? 19.875 10.517 47.688 1.00 23.88 ? 470 HOH B O 1 HETATM 6006 O O . HOH J 4 . ? 33.671 -6.220 46.416 1.00 17.77 ? 471 HOH B O 1 HETATM 6007 O O . HOH J 4 . ? 34.701 -7.284 35.444 1.00 18.10 ? 472 HOH B O 1 HETATM 6008 O O . HOH J 4 . ? 36.252 -7.419 47.152 1.00 19.28 ? 473 HOH B O 1 HETATM 6009 O O . HOH J 4 . ? 35.778 -9.692 48.215 1.00 22.27 ? 474 HOH B O 1 HETATM 6010 O O . HOH J 4 . ? 37.744 -16.534 45.315 1.00 19.18 ? 475 HOH B O 1 HETATM 6011 O O . HOH J 4 . ? 41.322 -14.661 42.161 1.00 30.05 ? 476 HOH B O 1 HETATM 6012 O O . HOH J 4 . ? 21.750 -1.978 36.841 1.00 38.57 ? 477 HOH B O 1 HETATM 6013 O O . HOH J 4 . ? 44.696 -8.815 39.753 1.00 46.56 ? 478 HOH B O 1 HETATM 6014 O O . HOH J 4 . ? 35.871 2.281 31.904 1.00 23.74 ? 479 HOH B O 1 HETATM 6015 O O . HOH J 4 . ? 28.156 9.109 34.620 1.00 68.73 ? 480 HOH B O 1 HETATM 6016 O O . HOH J 4 . ? 23.014 13.776 41.718 1.00 72.15 ? 481 HOH B O 1 HETATM 6017 O O . HOH J 4 . ? 50.096 -4.520 55.319 1.00 27.57 ? 482 HOH B O 1 HETATM 6018 O O . HOH J 4 . ? 51.916 8.326 47.204 1.00 40.95 ? 483 HOH B O 1 HETATM 6019 O O . HOH J 4 . ? 41.602 -12.183 68.653 1.00 51.97 ? 484 HOH B O 1 HETATM 6020 O O . HOH J 4 . ? 55.464 5.581 52.433 1.00 38.61 ? 485 HOH B O 1 HETATM 6021 O O . HOH J 4 . ? 43.972 16.850 64.266 1.00 48.33 ? 486 HOH B O 1 HETATM 6022 O O . HOH J 4 . ? 37.747 15.840 64.178 1.00 45.22 ? 487 HOH B O 1 HETATM 6023 O O . HOH J 4 . ? 34.555 15.181 66.022 1.00 44.64 ? 488 HOH B O 1 HETATM 6024 O O . HOH J 4 . ? 26.655 13.379 60.395 1.00 37.14 ? 489 HOH B O 1 HETATM 6025 O O . HOH J 4 . ? 27.163 -22.141 53.513 1.00 67.06 ? 490 HOH B O 1 HETATM 6026 O O . HOH J 4 . ? 18.781 -10.371 50.778 1.00 56.22 ? 491 HOH B O 1 HETATM 6027 O O . HOH J 4 . ? 4.918 3.135 68.196 1.00 67.90 ? 492 HOH B O 1 HETATM 6028 O O . HOH J 4 . ? 5.792 6.509 69.984 1.00 53.32 ? 493 HOH B O 1 HETATM 6029 O O . HOH J 4 . ? 32.566 -9.560 56.853 1.00 40.78 ? 494 HOH B O 1 HETATM 6030 O O . HOH J 4 . ? 36.621 16.000 41.201 1.00 42.44 ? 495 HOH B O 1 HETATM 6031 O O . HOH J 4 . ? -0.596 12.330 55.623 1.00 34.11 ? 496 HOH B O 1 HETATM 6032 O O . HOH J 4 . ? 0.394 21.519 51.731 1.00 39.86 ? 497 HOH B O 1 HETATM 6033 O O . HOH J 4 . ? -3.421 15.265 40.024 1.00 62.23 ? 498 HOH B O 1 HETATM 6034 O O . HOH J 4 . ? 29.649 10.088 36.952 1.00 35.98 ? 499 HOH B O 1 HETATM 6035 O O . HOH J 4 . ? 17.910 4.660 33.642 1.00 57.39 ? 500 HOH B O 1 HETATM 6036 O O . HOH J 4 . ? 44.556 7.934 70.842 1.00 59.53 ? 503 HOH B O 1 HETATM 6037 O O . HOH J 4 . ? 40.880 14.367 66.266 1.00 52.13 ? 504 HOH B O 1 HETATM 6038 O O . HOH J 4 . ? 31.286 -12.303 67.422 1.00 73.76 ? 505 HOH B O 1 HETATM 6039 O O . HOH J 4 . ? 17.360 -6.115 48.262 1.00 38.62 ? 506 HOH B O 1 HETATM 6040 O O . HOH J 4 . ? 32.483 -12.670 58.244 1.00 36.74 ? 507 HOH B O 1 HETATM 6041 O O . HOH J 4 . ? 29.880 -9.453 56.977 1.00 58.75 ? 508 HOH B O 1 HETATM 6042 O O . HOH J 4 . ? 30.856 -7.488 38.406 1.00 43.53 ? 509 HOH B O 1 HETATM 6043 O O . HOH J 4 . ? 49.483 2.689 48.331 1.00 65.12 ? 510 HOH B O 1 HETATM 6044 O O . HOH J 4 . ? 52.848 6.796 50.812 1.00 54.65 ? 511 HOH B O 1 HETATM 6045 O O . HOH J 4 . ? 48.083 -0.094 42.558 1.00 78.79 ? 512 HOH B O 1 HETATM 6046 O O . HOH J 4 . ? 51.483 4.829 46.974 1.00 48.59 ? 513 HOH B O 1 HETATM 6047 O O . HOH J 4 . ? 54.597 3.450 47.083 1.00 53.12 ? 514 HOH B O 1 HETATM 6048 O O . HOH J 4 . ? 52.095 0.644 46.816 1.00 67.13 ? 515 HOH B O 1 HETATM 6049 O O . HOH J 4 . ? 37.897 18.588 42.568 1.00 48.35 ? 516 HOH B O 1 HETATM 6050 O O . HOH J 4 . ? 10.714 25.958 53.569 1.00 71.52 ? 517 HOH B O 1 HETATM 6051 O O . HOH J 4 . ? 31.380 14.596 49.183 1.00 70.79 ? 518 HOH B O 1 HETATM 6052 O O . HOH J 4 . ? 14.944 16.546 67.941 1.00 48.53 ? 519 HOH B O 1 HETATM 6053 O O . HOH J 4 . ? 17.664 14.573 67.542 1.00 52.14 ? 520 HOH B O 1 # loop_ _pdbx_poly_seq_scheme.asym_id _pdbx_poly_seq_scheme.entity_id _pdbx_poly_seq_scheme.seq_id _pdbx_poly_seq_scheme.mon_id _pdbx_poly_seq_scheme.ndb_seq_num _pdbx_poly_seq_scheme.pdb_seq_num _pdbx_poly_seq_scheme.auth_seq_num _pdbx_poly_seq_scheme.pdb_mon_id _pdbx_poly_seq_scheme.auth_mon_id _pdbx_poly_seq_scheme.pdb_strand_id _pdbx_poly_seq_scheme.pdb_ins_code _pdbx_poly_seq_scheme.hetero A 1 1 MET 1 1 1 MET MET A . n A 1 2 ILE 2 2 2 ILE ILE A . n A 1 3 ASP 3 3 3 ASP ASP A . n A 1 4 TYR 4 4 4 TYR TYR A . n A 1 5 THR 5 5 5 THR THR A . n A 1 6 ALA 6 6 6 ALA ALA A . n A 1 7 ALA 7 7 7 ALA ALA A . n A 1 8 GLY 8 8 8 GLY GLY A . n A 1 9 PHE 9 9 9 PHE PHE A . n A 1 10 THR 10 10 10 THR THR A . n A 1 11 LEU 11 11 11 LEU LEU A . n A 1 12 LEU 12 12 12 LEU LEU A . n A 1 13 GLN 13 13 13 GLN GLN A . n A 1 14 GLY 14 14 14 GLY GLY A . n A 1 15 ALA 15 15 15 ALA ALA A . n A 1 16 HIS 16 16 16 HIS HIS A . n A 1 17 LEU 17 17 17 LEU LEU A . n A 1 18 TYR 18 18 18 TYR TYR A . n A 1 19 ALA 19 19 19 ALA ALA A . n A 1 20 PRO 20 20 20 PRO PRO A . n A 1 21 GLU 21 21 21 GLU GLU A . n A 1 22 ASP 22 22 22 ASP ASP A . n A 1 23 ARG 23 23 23 ARG ARG A . n A 1 24 GLY 24 24 24 GLY GLY A . n A 1 25 ILE 25 25 25 ILE ILE A . n A 1 26 CYS 26 26 26 CYS CYS A . n A 1 27 ASP 27 27 27 ASP ASP A . n A 1 28 VAL 28 28 28 VAL VAL A . n A 1 29 LEU 29 29 29 LEU LEU A . n A 1 30 VAL 30 30 30 VAL VAL A . n A 1 31 ALA 31 31 31 ALA ALA A . n A 1 32 ASN 32 32 32 ASN ASN A . n A 1 33 GLY 33 33 33 GLY GLY A . n A 1 34 LYS 34 34 34 LYS LYS A . n A 1 35 ILE 35 35 35 ILE ILE A . n A 1 36 ILE 36 36 36 ILE ILE A . n A 1 37 ALA 37 37 37 ALA ALA A . n A 1 38 VAL 38 38 38 VAL VAL A . n A 1 39 ALA 39 39 39 ALA ALA A . n A 1 40 SER 40 40 40 SER SER A . n A 1 41 ASN 41 41 41 ASN ASN A . n A 1 42 ILE 42 42 42 ILE ILE A . n A 1 43 PRO 43 43 43 PRO PRO A . n A 1 44 SER 44 44 44 SER SER A . n A 1 45 ASP 45 45 45 ASP ASP A . n A 1 46 ILE 46 46 46 ILE ILE A . n A 1 47 VAL 47 47 47 VAL VAL A . n A 1 48 PRO 48 48 48 PRO PRO A . n A 1 49 ASN 49 49 49 ASN ASN A . n A 1 50 CYS 50 50 50 CYS CYS A . n A 1 51 THR 51 51 51 THR THR A . n A 1 52 VAL 52 52 52 VAL VAL A . n A 1 53 VAL 53 53 53 VAL VAL A . n A 1 54 ASP 54 54 54 ASP ASP A . n A 1 55 LEU 55 55 55 LEU LEU A . n A 1 56 SER 56 56 56 SER SER A . n A 1 57 GLY 57 57 57 GLY GLY A . n A 1 58 GLN 58 58 58 GLN GLN A . n A 1 59 ILE 59 59 59 ILE ILE A . n A 1 60 LEU 60 60 60 LEU LEU A . n A 1 61 CYS 61 61 61 CYS CYS A . n A 1 62 PRO 62 62 62 PRO PRO A . n A 1 63 GLY 63 63 63 GLY GLY A . n A 1 64 PHE 64 64 64 PHE PHE A . n A 1 65 ILE 65 65 65 ILE ILE A . n A 1 66 ASP 66 66 66 ASP ASP A . n A 1 67 GLN 67 67 67 GLN GLN A . n A 1 68 HIS 68 68 68 HIS HIS A . n A 1 69 VAL 69 69 69 VAL VAL A . n A 1 70 HIS 70 70 70 HIS HIS A . n A 1 71 LEU 71 71 71 LEU LEU A . n A 1 72 ILE 72 72 72 ILE ILE A . n A 1 73 GLY 73 73 73 GLY GLY A . n A 1 74 GLY 74 74 74 GLY GLY A . n A 1 75 GLY 75 75 75 GLY GLY A . n A 1 76 GLY 76 76 76 GLY GLY A . n A 1 77 GLU 77 77 77 GLU GLU A . n A 1 78 ALA 78 78 78 ALA ALA A . n A 1 79 GLY 79 79 79 GLY GLY A . n A 1 80 PRO 80 80 80 PRO PRO A . n A 1 81 THR 81 81 81 THR THR A . n A 1 82 THR 82 82 82 THR THR A . n A 1 83 ARG 83 83 83 ARG ARG A . n A 1 84 THR 84 84 84 THR THR A . n A 1 85 PRO 85 85 85 PRO PRO A . n A 1 86 GLU 86 86 86 GLU GLU A . n A 1 87 VAL 87 87 87 VAL VAL A . n A 1 88 ALA 88 88 88 ALA ALA A . n A 1 89 LEU 89 89 89 LEU LEU A . n A 1 90 SER 90 90 90 SER SER A . n A 1 91 ARG 91 91 91 ARG ARG A . n A 1 92 LEU 92 92 92 LEU LEU A . n A 1 93 THR 93 93 93 THR THR A . n A 1 94 GLU 94 94 94 GLU GLU A . n A 1 95 ALA 95 95 95 ALA ALA A . n A 1 96 GLY 96 96 96 GLY GLY A . n A 1 97 VAL 97 97 97 VAL VAL A . n A 1 98 THR 98 98 98 THR THR A . n A 1 99 SER 99 99 99 SER SER A . n A 1 100 VAL 100 100 100 VAL VAL A . n A 1 101 VAL 101 101 101 VAL VAL A . n A 1 102 GLY 102 102 102 GLY GLY A . n A 1 103 LEU 103 103 103 LEU LEU A . n A 1 104 LEU 104 104 104 LEU LEU A . n A 1 105 GLY 105 105 105 GLY GLY A . n A 1 106 THR 106 106 106 THR THR A . n A 1 107 ASP 107 107 107 ASP ASP A . n A 1 108 SER 108 108 108 SER SER A . n A 1 109 ILE 109 109 109 ILE ILE A . n A 1 110 SER 110 110 110 SER SER A . n A 1 111 ARG 111 111 111 ARG ARG A . n A 1 112 HIS 112 112 112 HIS HIS A . n A 1 113 PRO 113 113 113 PRO PRO A . n A 1 114 GLU 114 114 114 GLU GLU A . n A 1 115 SER 115 115 115 SER SER A . n A 1 116 LEU 116 116 116 LEU LEU A . n A 1 117 LEU 117 117 117 LEU LEU A . n A 1 118 ALA 118 118 118 ALA ALA A . n A 1 119 LYS 119 119 119 LYS LYS A . n A 1 120 THR 120 120 120 THR THR A . n A 1 121 ARG 121 121 121 ARG ARG A . n A 1 122 ALA 122 122 122 ALA ALA A . n A 1 123 LEU 123 123 123 LEU LEU A . n A 1 124 ASN 124 124 124 ASN ASN A . n A 1 125 GLU 125 125 125 GLU GLU A . n A 1 126 GLU 126 126 126 GLU GLU A . n A 1 127 GLY 127 127 127 GLY GLY A . n A 1 128 ILE 128 128 128 ILE ILE A . n A 1 129 SER 129 129 129 SER SER A . n A 1 130 ALA 130 130 130 ALA ALA A . n A 1 131 TRP 131 131 131 TRP TRP A . n A 1 132 MET 132 132 132 MET MET A . n A 1 133 LEU 133 133 133 LEU LEU A . n A 1 134 THR 134 134 134 THR THR A . n A 1 135 GLY 135 135 135 GLY GLY A . n A 1 136 ALA 136 136 136 ALA ALA A . n A 1 137 TYR 137 137 137 TYR TYR A . n A 1 138 HIS 138 138 138 HIS HIS A . n A 1 139 VAL 139 139 139 VAL VAL A . n A 1 140 PRO 140 140 140 PRO PRO A . n A 1 141 SER 141 141 141 SER SER A . n A 1 142 ARG 142 142 142 ARG ARG A . n A 1 143 THR 143 143 143 THR THR A . n A 1 144 ILE 144 144 144 ILE ILE A . n A 1 145 THR 145 145 145 THR THR A . n A 1 146 GLY 146 146 146 GLY GLY A . n A 1 147 SER 147 147 147 SER SER A . n A 1 148 VAL 148 148 148 VAL VAL A . n A 1 149 GLU 149 149 149 GLU GLU A . n A 1 150 LYS 150 150 150 LYS LYS A . n A 1 151 ASP 151 151 151 ASP ASP A . n A 1 152 VAL 152 152 152 VAL VAL A . n A 1 153 ALA 153 153 153 ALA ALA A . n A 1 154 ILE 154 154 154 ILE ILE A . n A 1 155 ILE 155 155 155 ILE ILE A . n A 1 156 ASP 156 156 156 ASP ASP A . n A 1 157 ARG 157 157 157 ARG ARG A . n A 1 158 VAL 158 158 158 VAL VAL A . n A 1 159 ILE 159 159 159 ILE ILE A . n A 1 160 GLY 160 160 160 GLY GLY A . n A 1 161 VAL 161 161 161 VAL VAL A . n A 1 162 KCX 162 162 162 KCX KCX A . n A 1 163 CYS 163 163 163 CYS CYS A . n A 1 164 ALA 164 164 164 ALA ALA A . n A 1 165 ILE 165 165 165 ILE ILE A . n A 1 166 SER 166 166 166 SER SER A . n A 1 167 ASP 167 167 167 ASP ASP A . n A 1 168 HIS 168 168 168 HIS HIS A . n A 1 169 ARG 169 169 169 ARG ARG A . n A 1 170 SER 170 170 170 SER SER A . n A 1 171 ALA 171 171 171 ALA ALA A . n A 1 172 ALA 172 172 172 ALA ALA A . n A 1 173 PRO 173 173 173 PRO PRO A . n A 1 174 ASP 174 174 174 ASP ASP A . n A 1 175 VAL 175 175 175 VAL VAL A . n A 1 176 TYR 176 176 176 TYR TYR A . n A 1 177 HIS 177 177 177 HIS HIS A . n A 1 178 LEU 178 178 178 LEU LEU A . n A 1 179 ALA 179 179 179 ALA ALA A . n A 1 180 ASN 180 180 180 ASN ASN A . n A 1 181 MET 181 181 181 MET MET A . n A 1 182 ALA 182 182 182 ALA ALA A . n A 1 183 ALA 183 183 183 ALA ALA A . n A 1 184 GLU 184 184 184 GLU GLU A . n A 1 185 SER 185 185 185 SER SER A . n A 1 186 ARG 186 186 186 ARG ARG A . n A 1 187 VAL 187 187 187 VAL VAL A . n A 1 188 GLY 188 188 188 GLY GLY A . n A 1 189 GLY 189 189 189 GLY GLY A . n A 1 190 LEU 190 190 190 LEU LEU A . n A 1 191 LEU 191 191 191 LEU LEU A . n A 1 192 GLY 192 192 192 GLY GLY A . n A 1 193 GLY 193 193 193 GLY GLY A . n A 1 194 LYS 194 194 194 LYS LYS A . n A 1 195 PRO 195 195 195 PRO PRO A . n A 1 196 GLY 196 196 196 GLY GLY A . n A 1 197 VAL 197 197 197 VAL VAL A . n A 1 198 THR 198 198 198 THR THR A . n A 1 199 VAL 199 199 199 VAL VAL A . n A 1 200 PHE 200 200 200 PHE PHE A . n A 1 201 HIS 201 201 201 HIS HIS A . n A 1 202 MET 202 202 202 MET MET A . n A 1 203 GLY 203 203 203 GLY GLY A . n A 1 204 ASP 204 204 204 ASP ASP A . n A 1 205 SER 205 205 205 SER SER A . n A 1 206 LYS 206 206 206 LYS LYS A . n A 1 207 LYS 207 207 207 LYS LYS A . n A 1 208 ALA 208 208 208 ALA ALA A . n A 1 209 LEU 209 209 209 LEU LEU A . n A 1 210 GLN 210 210 210 GLN GLN A . n A 1 211 PRO 211 211 211 PRO PRO A . n A 1 212 ILE 212 212 212 ILE ILE A . n A 1 213 TYR 213 213 213 TYR TYR A . n A 1 214 ASP 214 214 214 ASP ASP A . n A 1 215 LEU 215 215 215 LEU LEU A . n A 1 216 LEU 216 216 216 LEU LEU A . n A 1 217 GLU 217 217 217 GLU GLU A . n A 1 218 ASN 218 218 218 ASN ASN A . n A 1 219 CYS 219 219 219 CYS CYS A . n A 1 220 ASP 220 220 220 ASP ASP A . n A 1 221 VAL 221 221 221 VAL VAL A . n A 1 222 PRO 222 222 222 PRO PRO A . n A 1 223 ILE 223 223 223 ILE ILE A . n A 1 224 SER 224 224 224 SER SER A . n A 1 225 LYS 225 225 225 LYS LYS A . n A 1 226 LEU 226 226 226 LEU LEU A . n A 1 227 LEU 227 227 227 LEU LEU A . n A 1 228 PRO 228 228 228 PRO PRO A . n A 1 229 THR 229 229 229 THR THR A . n A 1 230 HIS 230 230 230 HIS HIS A . n A 1 231 VAL 231 231 231 VAL VAL A . n A 1 232 ASN 232 232 232 ASN ASN A . n A 1 233 ARG 233 233 233 ARG ARG A . n A 1 234 ASN 234 234 234 ASN ASN A . n A 1 235 VAL 235 235 235 VAL VAL A . n A 1 236 PRO 236 236 236 PRO PRO A . n A 1 237 LEU 237 237 237 LEU LEU A . n A 1 238 PHE 238 238 238 PHE PHE A . n A 1 239 GLU 239 239 239 GLU GLU A . n A 1 240 GLN 240 240 240 GLN GLN A . n A 1 241 ALA 241 241 241 ALA ALA A . n A 1 242 LEU 242 242 242 LEU LEU A . n A 1 243 GLU 243 243 243 GLU GLU A . n A 1 244 PHE 244 244 244 PHE PHE A . n A 1 245 ALA 245 245 245 ALA ALA A . n A 1 246 ARG 246 246 246 ARG ARG A . n A 1 247 LYS 247 247 247 LYS LYS A . n A 1 248 GLY 248 248 248 GLY GLY A . n A 1 249 GLY 249 249 249 GLY GLY A . n A 1 250 THR 250 250 250 THR THR A . n A 1 251 ILE 251 251 251 ILE ILE A . n A 1 252 ASP 252 252 252 ASP ASP A . n A 1 253 ILE 253 253 253 ILE ILE A . n A 1 254 THR 254 254 254 THR THR A . n A 1 255 SER 255 255 255 SER SER A . n A 1 256 SER 256 256 256 SER SER A . n A 1 257 ILE 257 257 257 ILE ILE A . n A 1 258 ASP 258 258 258 ASP ASP A . n A 1 259 GLU 259 259 259 GLU GLU A . n A 1 260 PRO 260 260 260 PRO PRO A . n A 1 261 VAL 261 261 261 VAL VAL A . n A 1 262 ALA 262 262 262 ALA ALA A . n A 1 263 PRO 263 263 263 PRO PRO A . n A 1 264 ALA 264 264 264 ALA ALA A . n A 1 265 GLU 265 265 265 GLU GLU A . n A 1 266 GLY 266 266 266 GLY GLY A . n A 1 267 ILE 267 267 267 ILE ILE A . n A 1 268 ALA 268 268 268 ALA ALA A . n A 1 269 ARG 269 269 269 ARG ARG A . n A 1 270 ALA 270 270 270 ALA ALA A . n A 1 271 VAL 271 271 271 VAL VAL A . n A 1 272 GLN 272 272 272 GLN GLN A . n A 1 273 ALA 273 273 273 ALA ALA A . n A 1 274 GLY 274 274 274 GLY GLY A . n A 1 275 ILE 275 275 275 ILE ILE A . n A 1 276 PRO 276 276 276 PRO PRO A . n A 1 277 LEU 277 277 277 LEU LEU A . n A 1 278 ALA 278 278 278 ALA ALA A . n A 1 279 ARG 279 279 279 ARG ARG A . n A 1 280 VAL 280 280 280 VAL VAL A . n A 1 281 THR 281 281 281 THR THR A . n A 1 282 LEU 282 282 282 LEU LEU A . n A 1 283 SER 283 283 283 SER SER A . n A 1 284 SER 284 284 284 SER SER A . n A 1 285 ASP 285 285 285 ASP ASP A . n A 1 286 GLY 286 286 286 GLY GLY A . n A 1 287 ASN 287 287 287 ASN ASN A . n A 1 288 GLY 288 288 288 GLY GLY A . n A 1 289 SER 289 289 289 SER SER A . n A 1 290 GLN 290 290 290 GLN GLN A . n A 1 291 PRO 291 291 291 PRO PRO A . n A 1 292 PHE 292 292 292 PHE PHE A . n A 1 293 PHE 293 293 293 PHE PHE A . n A 1 294 ASP 294 294 294 ASP ASP A . n A 1 295 ASP 295 295 295 ASP ASP A . n A 1 296 GLU 296 296 296 GLU GLU A . n A 1 297 GLY 297 297 297 GLY GLY A . n A 1 298 ASN 298 298 298 ASN ASN A . n A 1 299 LEU 299 299 299 LEU LEU A . n A 1 300 THR 300 300 300 THR THR A . n A 1 301 HIS 301 301 301 HIS HIS A . n A 1 302 ILE 302 302 302 ILE ILE A . n A 1 303 GLY 303 303 303 GLY GLY A . n A 1 304 VAL 304 304 304 VAL VAL A . n A 1 305 ALA 305 305 305 ALA ALA A . n A 1 306 GLY 306 306 306 GLY GLY A . n A 1 307 PHE 307 307 307 PHE PHE A . n A 1 308 GLU 308 308 308 GLU GLU A . n A 1 309 THR 309 309 309 THR THR A . n A 1 310 LEU 310 310 310 LEU LEU A . n A 1 311 LEU 311 311 311 LEU LEU A . n A 1 312 GLU 312 312 312 GLU GLU A . n A 1 313 THR 313 313 313 THR THR A . n A 1 314 VAL 314 314 314 VAL VAL A . n A 1 315 GLN 315 315 315 GLN GLN A . n A 1 316 VAL 316 316 316 VAL VAL A . n A 1 317 LEU 317 317 317 LEU LEU A . n A 1 318 VAL 318 318 318 VAL VAL A . n A 1 319 LYS 319 319 319 LYS LYS A . n A 1 320 ASP 320 320 320 ASP ASP A . n A 1 321 TYR 321 321 321 TYR TYR A . n A 1 322 ASP 322 322 322 ASP ASP A . n A 1 323 PHE 323 323 323 PHE PHE A . n A 1 324 SER 324 324 324 SER SER A . n A 1 325 ILE 325 325 325 ILE ILE A . n A 1 326 SER 326 326 326 SER SER A . n A 1 327 ASP 327 327 327 ASP ASP A . n A 1 328 ALA 328 328 328 ALA ALA A . n A 1 329 LEU 329 329 329 LEU LEU A . n A 1 330 ARG 330 330 330 ARG ARG A . n A 1 331 PRO 331 331 331 PRO PRO A . n A 1 332 LEU 332 332 332 LEU LEU A . n A 1 333 THR 333 333 333 THR THR A . n A 1 334 SER 334 334 334 SER SER A . n A 1 335 SER 335 335 335 SER SER A . n A 1 336 VAL 336 336 336 VAL VAL A . n A 1 337 ALA 337 337 337 ALA ALA A . n A 1 338 GLY 338 338 338 GLY GLY A . n A 1 339 PHE 339 339 339 PHE PHE A . n A 1 340 LEU 340 340 340 LEU LEU A . n A 1 341 ASN 341 341 341 ASN ASN A . n A 1 342 LEU 342 342 342 LEU LEU A . n A 1 343 THR 343 343 343 THR THR A . n A 1 344 GLY 344 344 344 GLY GLY A . n A 1 345 LYS 345 345 345 LYS LYS A . n A 1 346 GLY 346 346 346 GLY GLY A . n A 1 347 GLU 347 347 347 GLU GLU A . n A 1 348 ILE 348 348 348 ILE ILE A . n A 1 349 LEU 349 349 349 LEU LEU A . n A 1 350 PRO 350 350 350 PRO PRO A . n A 1 351 GLY 351 351 351 GLY GLY A . n A 1 352 ASN 352 352 352 ASN ASN A . n A 1 353 ASP 353 353 353 ASP ASP A . n A 1 354 ALA 354 354 354 ALA ALA A . n A 1 355 ASP 355 355 355 ASP ASP A . n A 1 356 LEU 356 356 356 LEU LEU A . n A 1 357 LEU 357 357 357 LEU LEU A . n A 1 358 VAL 358 358 358 VAL VAL A . n A 1 359 MET 359 359 359 MET MET A . n A 1 360 THR 360 360 360 THR THR A . n A 1 361 PRO 361 361 361 PRO PRO A . n A 1 362 GLU 362 362 362 GLU GLU A . n A 1 363 LEU 363 363 363 LEU LEU A . n A 1 364 ARG 364 364 364 ARG ARG A . n A 1 365 ILE 365 365 365 ILE ILE A . n A 1 366 GLU 366 366 366 GLU GLU A . n A 1 367 GLN 367 367 367 GLN GLN A . n A 1 368 VAL 368 368 368 VAL VAL A . n A 1 369 TYR 369 369 369 TYR TYR A . n A 1 370 ALA 370 370 370 ALA ALA A . n A 1 371 ARG 371 371 371 ARG ARG A . n A 1 372 GLY 372 372 372 GLY GLY A . n A 1 373 LYS 373 373 373 LYS LYS A . n A 1 374 LEU 374 374 374 LEU LEU A . n A 1 375 MET 375 375 375 MET MET A . n A 1 376 VAL 376 376 376 VAL VAL A . n A 1 377 LYS 377 377 377 LYS LYS A . n A 1 378 ASP 378 378 378 ASP ASP A . n A 1 379 GLY 379 379 379 GLY GLY A . n A 1 380 LYS 380 380 380 LYS LYS A . n A 1 381 ALA 381 381 381 ALA ALA A . n A 1 382 CYS 382 382 382 CYS CYS A . n A 1 383 VAL 383 383 383 VAL VAL A . n A 1 384 LYS 384 384 384 LYS LYS A . n A 1 385 GLY 385 385 385 GLY GLY A . n A 1 386 THR 386 386 386 THR THR A . n A 1 387 PHE 387 387 387 PHE PHE A . n A 1 388 GLU 388 388 388 GLU GLU A . n A 1 389 THR 389 389 389 THR THR A . n A 1 390 ALA 390 390 ? ? ? A . n B 1 1 MET 1 1 1 MET MET B . n B 1 2 ILE 2 2 2 ILE ILE B . n B 1 3 ASP 3 3 3 ASP ASP B . n B 1 4 TYR 4 4 4 TYR TYR B . n B 1 5 THR 5 5 5 THR THR B . n B 1 6 ALA 6 6 6 ALA ALA B . n B 1 7 ALA 7 7 7 ALA ALA B . n B 1 8 GLY 8 8 8 GLY GLY B . n B 1 9 PHE 9 9 9 PHE PHE B . n B 1 10 THR 10 10 10 THR THR B . n B 1 11 LEU 11 11 11 LEU LEU B . n B 1 12 LEU 12 12 12 LEU LEU B . n B 1 13 GLN 13 13 13 GLN GLN B . n B 1 14 GLY 14 14 14 GLY GLY B . n B 1 15 ALA 15 15 15 ALA ALA B . n B 1 16 HIS 16 16 16 HIS HIS B . n B 1 17 LEU 17 17 17 LEU LEU B . n B 1 18 TYR 18 18 18 TYR TYR B . n B 1 19 ALA 19 19 19 ALA ALA B . n B 1 20 PRO 20 20 20 PRO PRO B . n B 1 21 GLU 21 21 21 GLU GLU B . n B 1 22 ASP 22 22 22 ASP ASP B . n B 1 23 ARG 23 23 23 ARG ARG B . n B 1 24 GLY 24 24 24 GLY GLY B . n B 1 25 ILE 25 25 25 ILE ILE B . n B 1 26 CYS 26 26 26 CYS CYS B . n B 1 27 ASP 27 27 27 ASP ASP B . n B 1 28 VAL 28 28 28 VAL VAL B . n B 1 29 LEU 29 29 29 LEU LEU B . n B 1 30 VAL 30 30 30 VAL VAL B . n B 1 31 ALA 31 31 31 ALA ALA B . n B 1 32 ASN 32 32 32 ASN ASN B . n B 1 33 GLY 33 33 33 GLY GLY B . n B 1 34 LYS 34 34 34 LYS LYS B . n B 1 35 ILE 35 35 35 ILE ILE B . n B 1 36 ILE 36 36 36 ILE ILE B . n B 1 37 ALA 37 37 37 ALA ALA B . n B 1 38 VAL 38 38 38 VAL VAL B . n B 1 39 ALA 39 39 39 ALA ALA B . n B 1 40 SER 40 40 40 SER SER B . n B 1 41 ASN 41 41 41 ASN ASN B . n B 1 42 ILE 42 42 42 ILE ILE B . n B 1 43 PRO 43 43 43 PRO PRO B . n B 1 44 SER 44 44 44 SER SER B . n B 1 45 ASP 45 45 45 ASP ASP B . n B 1 46 ILE 46 46 46 ILE ILE B . n B 1 47 VAL 47 47 47 VAL VAL B . n B 1 48 PRO 48 48 48 PRO PRO B . n B 1 49 ASN 49 49 49 ASN ASN B . n B 1 50 CYS 50 50 50 CYS CYS B . n B 1 51 THR 51 51 51 THR THR B . n B 1 52 VAL 52 52 52 VAL VAL B . n B 1 53 VAL 53 53 53 VAL VAL B . n B 1 54 ASP 54 54 54 ASP ASP B . n B 1 55 LEU 55 55 55 LEU LEU B . n B 1 56 SER 56 56 56 SER SER B . n B 1 57 GLY 57 57 57 GLY GLY B . n B 1 58 GLN 58 58 58 GLN GLN B . n B 1 59 ILE 59 59 59 ILE ILE B . n B 1 60 LEU 60 60 60 LEU LEU B . n B 1 61 CYS 61 61 61 CYS CYS B . n B 1 62 PRO 62 62 62 PRO PRO B . n B 1 63 GLY 63 63 63 GLY GLY B . n B 1 64 PHE 64 64 64 PHE PHE B . n B 1 65 ILE 65 65 65 ILE ILE B . n B 1 66 ASP 66 66 66 ASP ASP B . n B 1 67 GLN 67 67 67 GLN GLN B . n B 1 68 HIS 68 68 68 HIS HIS B . n B 1 69 VAL 69 69 69 VAL VAL B . n B 1 70 HIS 70 70 70 HIS HIS B . n B 1 71 LEU 71 71 71 LEU LEU B . n B 1 72 ILE 72 72 72 ILE ILE B . n B 1 73 GLY 73 73 73 GLY GLY B . n B 1 74 GLY 74 74 74 GLY GLY B . n B 1 75 GLY 75 75 75 GLY GLY B . n B 1 76 GLY 76 76 76 GLY GLY B . n B 1 77 GLU 77 77 77 GLU GLU B . n B 1 78 ALA 78 78 78 ALA ALA B . n B 1 79 GLY 79 79 79 GLY GLY B . n B 1 80 PRO 80 80 80 PRO PRO B . n B 1 81 THR 81 81 81 THR THR B . n B 1 82 THR 82 82 82 THR THR B . n B 1 83 ARG 83 83 83 ARG ARG B . n B 1 84 THR 84 84 84 THR THR B . n B 1 85 PRO 85 85 85 PRO PRO B . n B 1 86 GLU 86 86 86 GLU GLU B . n B 1 87 VAL 87 87 87 VAL VAL B . n B 1 88 ALA 88 88 88 ALA ALA B . n B 1 89 LEU 89 89 89 LEU LEU B . n B 1 90 SER 90 90 90 SER SER B . n B 1 91 ARG 91 91 91 ARG ARG B . n B 1 92 LEU 92 92 92 LEU LEU B . n B 1 93 THR 93 93 93 THR THR B . n B 1 94 GLU 94 94 94 GLU GLU B . n B 1 95 ALA 95 95 95 ALA ALA B . n B 1 96 GLY 96 96 96 GLY GLY B . n B 1 97 VAL 97 97 97 VAL VAL B . n B 1 98 THR 98 98 98 THR THR B . n B 1 99 SER 99 99 99 SER SER B . n B 1 100 VAL 100 100 100 VAL VAL B . n B 1 101 VAL 101 101 101 VAL VAL B . n B 1 102 GLY 102 102 102 GLY GLY B . n B 1 103 LEU 103 103 103 LEU LEU B . n B 1 104 LEU 104 104 104 LEU LEU B . n B 1 105 GLY 105 105 105 GLY GLY B . n B 1 106 THR 106 106 106 THR THR B . n B 1 107 ASP 107 107 107 ASP ASP B . n B 1 108 SER 108 108 108 SER SER B . n B 1 109 ILE 109 109 109 ILE ILE B . n B 1 110 SER 110 110 110 SER SER B . n B 1 111 ARG 111 111 111 ARG ARG B . n B 1 112 HIS 112 112 112 HIS HIS B . n B 1 113 PRO 113 113 113 PRO PRO B . n B 1 114 GLU 114 114 114 GLU GLU B . n B 1 115 SER 115 115 115 SER SER B . n B 1 116 LEU 116 116 116 LEU LEU B . n B 1 117 LEU 117 117 117 LEU LEU B . n B 1 118 ALA 118 118 118 ALA ALA B . n B 1 119 LYS 119 119 119 LYS LYS B . n B 1 120 THR 120 120 120 THR THR B . n B 1 121 ARG 121 121 121 ARG ARG B . n B 1 122 ALA 122 122 122 ALA ALA B . n B 1 123 LEU 123 123 123 LEU LEU B . n B 1 124 ASN 124 124 124 ASN ASN B . n B 1 125 GLU 125 125 125 GLU GLU B . n B 1 126 GLU 126 126 126 GLU GLU B . n B 1 127 GLY 127 127 127 GLY GLY B . n B 1 128 ILE 128 128 128 ILE ILE B . n B 1 129 SER 129 129 129 SER SER B . n B 1 130 ALA 130 130 130 ALA ALA B . n B 1 131 TRP 131 131 131 TRP TRP B . n B 1 132 MET 132 132 132 MET MET B . n B 1 133 LEU 133 133 133 LEU LEU B . n B 1 134 THR 134 134 134 THR THR B . n B 1 135 GLY 135 135 135 GLY GLY B . n B 1 136 ALA 136 136 136 ALA ALA B . n B 1 137 TYR 137 137 137 TYR TYR B . n B 1 138 HIS 138 138 138 HIS HIS B . n B 1 139 VAL 139 139 139 VAL VAL B . n B 1 140 PRO 140 140 140 PRO PRO B . n B 1 141 SER 141 141 141 SER SER B . n B 1 142 ARG 142 142 142 ARG ARG B . n B 1 143 THR 143 143 143 THR THR B . n B 1 144 ILE 144 144 144 ILE ILE B . n B 1 145 THR 145 145 145 THR THR B . n B 1 146 GLY 146 146 146 GLY GLY B . n B 1 147 SER 147 147 147 SER SER B . n B 1 148 VAL 148 148 148 VAL VAL B . n B 1 149 GLU 149 149 149 GLU GLU B . n B 1 150 LYS 150 150 150 LYS LYS B . n B 1 151 ASP 151 151 151 ASP ASP B . n B 1 152 VAL 152 152 152 VAL VAL B . n B 1 153 ALA 153 153 153 ALA ALA B . n B 1 154 ILE 154 154 154 ILE ILE B . n B 1 155 ILE 155 155 155 ILE ILE B . n B 1 156 ASP 156 156 156 ASP ASP B . n B 1 157 ARG 157 157 157 ARG ARG B . n B 1 158 VAL 158 158 158 VAL VAL B . n B 1 159 ILE 159 159 159 ILE ILE B . n B 1 160 GLY 160 160 160 GLY GLY B . n B 1 161 VAL 161 161 161 VAL VAL B . n B 1 162 KCX 162 162 162 KCX KCX B . n B 1 163 CYS 163 163 163 CYS CYS B . n B 1 164 ALA 164 164 164 ALA ALA B . n B 1 165 ILE 165 165 165 ILE ILE B . n B 1 166 SER 166 166 166 SER SER B . n B 1 167 ASP 167 167 167 ASP ASP B . n B 1 168 HIS 168 168 168 HIS HIS B . n B 1 169 ARG 169 169 169 ARG ARG B . n B 1 170 SER 170 170 170 SER SER B . n B 1 171 ALA 171 171 171 ALA ALA B . n B 1 172 ALA 172 172 172 ALA ALA B . n B 1 173 PRO 173 173 173 PRO PRO B . n B 1 174 ASP 174 174 174 ASP ASP B . n B 1 175 VAL 175 175 175 VAL VAL B . n B 1 176 TYR 176 176 176 TYR TYR B . n B 1 177 HIS 177 177 177 HIS HIS B . n B 1 178 LEU 178 178 178 LEU LEU B . n B 1 179 ALA 179 179 179 ALA ALA B . n B 1 180 ASN 180 180 180 ASN ASN B . n B 1 181 MET 181 181 181 MET MET B . n B 1 182 ALA 182 182 182 ALA ALA B . n B 1 183 ALA 183 183 183 ALA ALA B . n B 1 184 GLU 184 184 184 GLU GLU B . n B 1 185 SER 185 185 185 SER SER B . n B 1 186 ARG 186 186 186 ARG ARG B . n B 1 187 VAL 187 187 187 VAL VAL B . n B 1 188 GLY 188 188 188 GLY GLY B . n B 1 189 GLY 189 189 189 GLY GLY B . n B 1 190 LEU 190 190 190 LEU LEU B . n B 1 191 LEU 191 191 191 LEU LEU B . n B 1 192 GLY 192 192 192 GLY GLY B . n B 1 193 GLY 193 193 193 GLY GLY B . n B 1 194 LYS 194 194 194 LYS LYS B . n B 1 195 PRO 195 195 195 PRO PRO B . n B 1 196 GLY 196 196 196 GLY GLY B . n B 1 197 VAL 197 197 197 VAL VAL B . n B 1 198 THR 198 198 198 THR THR B . n B 1 199 VAL 199 199 199 VAL VAL B . n B 1 200 PHE 200 200 200 PHE PHE B . n B 1 201 HIS 201 201 201 HIS HIS B . n B 1 202 MET 202 202 202 MET MET B . n B 1 203 GLY 203 203 203 GLY GLY B . n B 1 204 ASP 204 204 204 ASP ASP B . n B 1 205 SER 205 205 205 SER SER B . n B 1 206 LYS 206 206 206 LYS LYS B . n B 1 207 LYS 207 207 207 LYS LYS B . n B 1 208 ALA 208 208 208 ALA ALA B . n B 1 209 LEU 209 209 209 LEU LEU B . n B 1 210 GLN 210 210 210 GLN GLN B . n B 1 211 PRO 211 211 211 PRO PRO B . n B 1 212 ILE 212 212 212 ILE ILE B . n B 1 213 TYR 213 213 213 TYR TYR B . n B 1 214 ASP 214 214 214 ASP ASP B . n B 1 215 LEU 215 215 215 LEU LEU B . n B 1 216 LEU 216 216 216 LEU LEU B . n B 1 217 GLU 217 217 217 GLU GLU B . n B 1 218 ASN 218 218 218 ASN ASN B . n B 1 219 CYS 219 219 219 CYS CYS B . n B 1 220 ASP 220 220 220 ASP ASP B . n B 1 221 VAL 221 221 221 VAL VAL B . n B 1 222 PRO 222 222 222 PRO PRO B . n B 1 223 ILE 223 223 223 ILE ILE B . n B 1 224 SER 224 224 224 SER SER B . n B 1 225 LYS 225 225 225 LYS LYS B . n B 1 226 LEU 226 226 226 LEU LEU B . n B 1 227 LEU 227 227 227 LEU LEU B . n B 1 228 PRO 228 228 228 PRO PRO B . n B 1 229 THR 229 229 229 THR THR B . n B 1 230 HIS 230 230 230 HIS HIS B . n B 1 231 VAL 231 231 231 VAL VAL B . n B 1 232 ASN 232 232 232 ASN ASN B . n B 1 233 ARG 233 233 233 ARG ARG B . n B 1 234 ASN 234 234 234 ASN ASN B . n B 1 235 VAL 235 235 235 VAL VAL B . n B 1 236 PRO 236 236 236 PRO PRO B . n B 1 237 LEU 237 237 237 LEU LEU B . n B 1 238 PHE 238 238 238 PHE PHE B . n B 1 239 GLU 239 239 239 GLU GLU B . n B 1 240 GLN 240 240 240 GLN GLN B . n B 1 241 ALA 241 241 241 ALA ALA B . n B 1 242 LEU 242 242 242 LEU LEU B . n B 1 243 GLU 243 243 243 GLU GLU B . n B 1 244 PHE 244 244 244 PHE PHE B . n B 1 245 ALA 245 245 245 ALA ALA B . n B 1 246 ARG 246 246 246 ARG ARG B . n B 1 247 LYS 247 247 247 LYS LYS B . n B 1 248 GLY 248 248 248 GLY GLY B . n B 1 249 GLY 249 249 249 GLY GLY B . n B 1 250 THR 250 250 250 THR THR B . n B 1 251 ILE 251 251 251 ILE ILE B . n B 1 252 ASP 252 252 252 ASP ASP B . n B 1 253 ILE 253 253 253 ILE ILE B . n B 1 254 THR 254 254 254 THR THR B . n B 1 255 SER 255 255 255 SER SER B . n B 1 256 SER 256 256 256 SER SER B . n B 1 257 ILE 257 257 257 ILE ILE B . n B 1 258 ASP 258 258 258 ASP ASP B . n B 1 259 GLU 259 259 259 GLU GLU B . n B 1 260 PRO 260 260 260 PRO PRO B . n B 1 261 VAL 261 261 261 VAL VAL B . n B 1 262 ALA 262 262 262 ALA ALA B . n B 1 263 PRO 263 263 263 PRO PRO B . n B 1 264 ALA 264 264 264 ALA ALA B . n B 1 265 GLU 265 265 265 GLU GLU B . n B 1 266 GLY 266 266 266 GLY GLY B . n B 1 267 ILE 267 267 267 ILE ILE B . n B 1 268 ALA 268 268 268 ALA ALA B . n B 1 269 ARG 269 269 269 ARG ARG B . n B 1 270 ALA 270 270 270 ALA ALA B . n B 1 271 VAL 271 271 271 VAL VAL B . n B 1 272 GLN 272 272 272 GLN GLN B . n B 1 273 ALA 273 273 273 ALA ALA B . n B 1 274 GLY 274 274 274 GLY GLY B . n B 1 275 ILE 275 275 275 ILE ILE B . n B 1 276 PRO 276 276 276 PRO PRO B . n B 1 277 LEU 277 277 277 LEU LEU B . n B 1 278 ALA 278 278 278 ALA ALA B . n B 1 279 ARG 279 279 279 ARG ARG B . n B 1 280 VAL 280 280 280 VAL VAL B . n B 1 281 THR 281 281 281 THR THR B . n B 1 282 LEU 282 282 282 LEU LEU B . n B 1 283 SER 283 283 283 SER SER B . n B 1 284 SER 284 284 284 SER SER B . n B 1 285 ASP 285 285 285 ASP ASP B . n B 1 286 GLY 286 286 286 GLY GLY B . n B 1 287 ASN 287 287 287 ASN ASN B . n B 1 288 GLY 288 288 288 GLY GLY B . n B 1 289 SER 289 289 289 SER SER B . n B 1 290 GLN 290 290 290 GLN GLN B . n B 1 291 PRO 291 291 291 PRO PRO B . n B 1 292 PHE 292 292 292 PHE PHE B . n B 1 293 PHE 293 293 293 PHE PHE B . n B 1 294 ASP 294 294 294 ASP ASP B . n B 1 295 ASP 295 295 295 ASP ASP B . n B 1 296 GLU 296 296 296 GLU GLU B . n B 1 297 GLY 297 297 297 GLY GLY B . n B 1 298 ASN 298 298 298 ASN ASN B . n B 1 299 LEU 299 299 299 LEU LEU B . n B 1 300 THR 300 300 300 THR THR B . n B 1 301 HIS 301 301 301 HIS HIS B . n B 1 302 ILE 302 302 302 ILE ILE B . n B 1 303 GLY 303 303 303 GLY GLY B . n B 1 304 VAL 304 304 304 VAL VAL B . n B 1 305 ALA 305 305 305 ALA ALA B . n B 1 306 GLY 306 306 306 GLY GLY B . n B 1 307 PHE 307 307 307 PHE PHE B . n B 1 308 GLU 308 308 308 GLU GLU B . n B 1 309 THR 309 309 309 THR THR B . n B 1 310 LEU 310 310 310 LEU LEU B . n B 1 311 LEU 311 311 311 LEU LEU B . n B 1 312 GLU 312 312 312 GLU GLU B . n B 1 313 THR 313 313 313 THR THR B . n B 1 314 VAL 314 314 314 VAL VAL B . n B 1 315 GLN 315 315 315 GLN GLN B . n B 1 316 VAL 316 316 316 VAL VAL B . n B 1 317 LEU 317 317 317 LEU LEU B . n B 1 318 VAL 318 318 318 VAL VAL B . n B 1 319 LYS 319 319 319 LYS LYS B . n B 1 320 ASP 320 320 320 ASP ASP B . n B 1 321 TYR 321 321 321 TYR TYR B . n B 1 322 ASP 322 322 322 ASP ASP B . n B 1 323 PHE 323 323 323 PHE PHE B . n B 1 324 SER 324 324 324 SER SER B . n B 1 325 ILE 325 325 325 ILE ILE B . n B 1 326 SER 326 326 326 SER SER B . n B 1 327 ASP 327 327 327 ASP ASP B . n B 1 328 ALA 328 328 328 ALA ALA B . n B 1 329 LEU 329 329 329 LEU LEU B . n B 1 330 ARG 330 330 330 ARG ARG B . n B 1 331 PRO 331 331 331 PRO PRO B . n B 1 332 LEU 332 332 332 LEU LEU B . n B 1 333 THR 333 333 333 THR THR B . n B 1 334 SER 334 334 334 SER SER B . n B 1 335 SER 335 335 335 SER SER B . n B 1 336 VAL 336 336 336 VAL VAL B . n B 1 337 ALA 337 337 337 ALA ALA B . n B 1 338 GLY 338 338 338 GLY GLY B . n B 1 339 PHE 339 339 339 PHE PHE B . n B 1 340 LEU 340 340 340 LEU LEU B . n B 1 341 ASN 341 341 341 ASN ASN B . n B 1 342 LEU 342 342 342 LEU LEU B . n B 1 343 THR 343 343 343 THR THR B . n B 1 344 GLY 344 344 344 GLY GLY B . n B 1 345 LYS 345 345 345 LYS LYS B . n B 1 346 GLY 346 346 346 GLY GLY B . n B 1 347 GLU 347 347 347 GLU GLU B . n B 1 348 ILE 348 348 348 ILE ILE B . n B 1 349 LEU 349 349 349 LEU LEU B . n B 1 350 PRO 350 350 350 PRO PRO B . n B 1 351 GLY 351 351 351 GLY GLY B . n B 1 352 ASN 352 352 352 ASN ASN B . n B 1 353 ASP 353 353 353 ASP ASP B . n B 1 354 ALA 354 354 354 ALA ALA B . n B 1 355 ASP 355 355 355 ASP ASP B . n B 1 356 LEU 356 356 356 LEU LEU B . n B 1 357 LEU 357 357 357 LEU LEU B . n B 1 358 VAL 358 358 358 VAL VAL B . n B 1 359 MET 359 359 359 MET MET B . n B 1 360 THR 360 360 360 THR THR B . n B 1 361 PRO 361 361 361 PRO PRO B . n B 1 362 GLU 362 362 362 GLU GLU B . n B 1 363 LEU 363 363 363 LEU LEU B . n B 1 364 ARG 364 364 364 ARG ARG B . n B 1 365 ILE 365 365 365 ILE ILE B . n B 1 366 GLU 366 366 366 GLU GLU B . n B 1 367 GLN 367 367 367 GLN GLN B . n B 1 368 VAL 368 368 368 VAL VAL B . n B 1 369 TYR 369 369 369 TYR TYR B . n B 1 370 ALA 370 370 370 ALA ALA B . n B 1 371 ARG 371 371 371 ARG ARG B . n B 1 372 GLY 372 372 372 GLY GLY B . n B 1 373 LYS 373 373 373 LYS LYS B . n B 1 374 LEU 374 374 374 LEU LEU B . n B 1 375 MET 375 375 375 MET MET B . n B 1 376 VAL 376 376 376 VAL VAL B . n B 1 377 LYS 377 377 377 LYS LYS B . n B 1 378 ASP 378 378 378 ASP ASP B . n B 1 379 GLY 379 379 379 GLY GLY B . n B 1 380 LYS 380 380 380 LYS LYS B . n B 1 381 ALA 381 381 381 ALA ALA B . n B 1 382 CYS 382 382 382 CYS CYS B . n B 1 383 VAL 383 383 383 VAL VAL B . n B 1 384 LYS 384 384 384 LYS LYS B . n B 1 385 GLY 385 385 385 GLY GLY B . n B 1 386 THR 386 386 386 THR THR B . n B 1 387 PHE 387 387 387 PHE PHE B . n B 1 388 GLU 388 388 388 GLU GLU B . n B 1 389 THR 389 389 389 THR THR B . n B 1 390 ALA 390 390 ? ? ? B . n # loop_ _pdbx_nonpoly_scheme.asym_id _pdbx_nonpoly_scheme.entity_id _pdbx_nonpoly_scheme.mon_id _pdbx_nonpoly_scheme.ndb_seq_num _pdbx_nonpoly_scheme.pdb_seq_num _pdbx_nonpoly_scheme.auth_seq_num _pdbx_nonpoly_scheme.pdb_mon_id _pdbx_nonpoly_scheme.auth_mon_id _pdbx_nonpoly_scheme.pdb_strand_id _pdbx_nonpoly_scheme.pdb_ins_code C 2 ZN 1 401 401 ZN ZN A . D 2 ZN 1 402 402 ZN ZN A . E 3 ASP 1 450 450 ASP ASP A . F 2 ZN 1 501 501 ZN ZN B . G 2 ZN 1 502 502 ZN ZN B . H 3 ASP 1 550 550 ASP ASP B . I 4 HOH 1 391 2 HOH HOH A . I 4 HOH 2 392 4 HOH HOH A . I 4 HOH 3 393 5 HOH HOH A . I 4 HOH 4 394 7 HOH HOH A . I 4 HOH 5 395 12 HOH HOH A . I 4 HOH 6 396 13 HOH HOH A . I 4 HOH 7 397 15 HOH HOH A . I 4 HOH 8 398 19 HOH HOH A . I 4 HOH 9 399 21 HOH HOH A . I 4 HOH 10 400 27 HOH HOH A . I 4 HOH 11 403 30 HOH HOH A . I 4 HOH 12 404 31 HOH HOH A . I 4 HOH 13 405 32 HOH HOH A . I 4 HOH 14 406 33 HOH HOH A . I 4 HOH 15 407 36 HOH HOH A . I 4 HOH 16 408 37 HOH HOH A . I 4 HOH 17 409 41 HOH HOH A . I 4 HOH 18 410 42 HOH HOH A . I 4 HOH 19 411 43 HOH HOH A . I 4 HOH 20 412 47 HOH HOH A . I 4 HOH 21 413 48 HOH HOH A . I 4 HOH 22 414 49 HOH HOH A . I 4 HOH 23 415 50 HOH HOH A . I 4 HOH 24 416 51 HOH HOH A . I 4 HOH 25 417 53 HOH HOH A . I 4 HOH 26 418 54 HOH HOH A . I 4 HOH 27 419 56 HOH HOH A . I 4 HOH 28 420 57 HOH HOH A . I 4 HOH 29 421 58 HOH HOH A . I 4 HOH 30 422 61 HOH HOH A . I 4 HOH 31 423 62 HOH HOH A . I 4 HOH 32 424 63 HOH HOH A . I 4 HOH 33 425 64 HOH HOH A . I 4 HOH 34 426 66 HOH HOH A . I 4 HOH 35 427 67 HOH HOH A . I 4 HOH 36 428 70 HOH HOH A . I 4 HOH 37 429 71 HOH HOH A . I 4 HOH 38 430 73 HOH HOH A . I 4 HOH 39 431 82 HOH HOH A . I 4 HOH 40 432 83 HOH HOH A . I 4 HOH 41 433 84 HOH HOH A . I 4 HOH 42 434 86 HOH HOH A . I 4 HOH 43 435 87 HOH HOH A . I 4 HOH 44 436 88 HOH HOH A . I 4 HOH 45 437 93 HOH HOH A . I 4 HOH 46 438 94 HOH HOH A . I 4 HOH 47 439 97 HOH HOH A . I 4 HOH 48 440 98 HOH HOH A . I 4 HOH 49 441 99 HOH HOH A . I 4 HOH 50 442 101 HOH HOH A . I 4 HOH 51 443 103 HOH HOH A . I 4 HOH 52 444 104 HOH HOH A . I 4 HOH 53 445 105 HOH HOH A . I 4 HOH 54 446 107 HOH HOH A . I 4 HOH 55 447 108 HOH HOH A . I 4 HOH 56 448 110 HOH HOH A . I 4 HOH 57 449 111 HOH HOH A . I 4 HOH 58 451 112 HOH HOH A . I 4 HOH 59 452 113 HOH HOH A . I 4 HOH 60 453 115 HOH HOH A . I 4 HOH 61 454 116 HOH HOH A . I 4 HOH 62 455 119 HOH HOH A . I 4 HOH 63 456 122 HOH HOH A . I 4 HOH 64 457 125 HOH HOH A . I 4 HOH 65 458 127 HOH HOH A . I 4 HOH 66 459 129 HOH HOH A . I 4 HOH 67 460 130 HOH HOH A . I 4 HOH 68 461 132 HOH HOH A . I 4 HOH 69 462 134 HOH HOH A . I 4 HOH 70 463 137 HOH HOH A . I 4 HOH 71 464 138 HOH HOH A . I 4 HOH 72 465 140 HOH HOH A . I 4 HOH 73 466 143 HOH HOH A . I 4 HOH 74 467 146 HOH HOH A . I 4 HOH 75 468 147 HOH HOH A . I 4 HOH 76 469 148 HOH HOH A . I 4 HOH 77 470 165 HOH HOH A . I 4 HOH 78 471 182 HOH HOH A . I 4 HOH 79 472 183 HOH HOH A . I 4 HOH 80 473 184 HOH HOH A . I 4 HOH 81 474 185 HOH HOH A . I 4 HOH 82 475 186 HOH HOH A . I 4 HOH 83 476 187 HOH HOH A . I 4 HOH 84 477 188 HOH HOH A . I 4 HOH 85 478 189 HOH HOH A . I 4 HOH 86 479 190 HOH HOH A . I 4 HOH 87 480 191 HOH HOH A . I 4 HOH 88 481 192 HOH HOH A . I 4 HOH 89 482 193 HOH HOH A . I 4 HOH 90 483 194 HOH HOH A . I 4 HOH 91 484 195 HOH HOH A . I 4 HOH 92 485 196 HOH HOH A . I 4 HOH 93 486 197 HOH HOH A . I 4 HOH 94 487 198 HOH HOH A . I 4 HOH 95 488 199 HOH HOH A . I 4 HOH 96 489 200 HOH HOH A . I 4 HOH 97 490 201 HOH HOH A . I 4 HOH 98 491 202 HOH HOH A . I 4 HOH 99 492 203 HOH HOH A . I 4 HOH 100 493 204 HOH HOH A . I 4 HOH 101 494 205 HOH HOH A . I 4 HOH 102 495 206 HOH HOH A . I 4 HOH 103 496 207 HOH HOH A . I 4 HOH 104 497 208 HOH HOH A . I 4 HOH 105 498 209 HOH HOH A . I 4 HOH 106 499 210 HOH HOH A . I 4 HOH 107 500 211 HOH HOH A . I 4 HOH 108 501 212 HOH HOH A . I 4 HOH 109 502 213 HOH HOH A . I 4 HOH 110 503 214 HOH HOH A . I 4 HOH 111 504 215 HOH HOH A . I 4 HOH 112 505 216 HOH HOH A . I 4 HOH 113 506 217 HOH HOH A . I 4 HOH 114 507 218 HOH HOH A . I 4 HOH 115 508 219 HOH HOH A . I 4 HOH 116 509 221 HOH HOH A . I 4 HOH 117 510 222 HOH HOH A . I 4 HOH 118 511 223 HOH HOH A . I 4 HOH 119 512 224 HOH HOH A . I 4 HOH 120 513 225 HOH HOH A . I 4 HOH 121 514 226 HOH HOH A . I 4 HOH 122 515 227 HOH HOH A . I 4 HOH 123 516 228 HOH HOH A . I 4 HOH 124 517 229 HOH HOH A . I 4 HOH 125 518 230 HOH HOH A . I 4 HOH 126 519 231 HOH HOH A . I 4 HOH 127 520 232 HOH HOH A . I 4 HOH 128 521 233 HOH HOH A . I 4 HOH 129 522 257 HOH HOH A . J 4 HOH 1 391 1 HOH HOH B . J 4 HOH 2 392 3 HOH HOH B . J 4 HOH 3 393 6 HOH HOH B . J 4 HOH 4 394 8 HOH HOH B . J 4 HOH 5 395 9 HOH HOH B . J 4 HOH 6 396 10 HOH HOH B . J 4 HOH 7 397 11 HOH HOH B . J 4 HOH 8 398 14 HOH HOH B . J 4 HOH 9 399 16 HOH HOH B . J 4 HOH 10 400 17 HOH HOH B . J 4 HOH 11 401 18 HOH HOH B . J 4 HOH 12 402 20 HOH HOH B . J 4 HOH 13 403 22 HOH HOH B . J 4 HOH 14 404 23 HOH HOH B . J 4 HOH 15 405 24 HOH HOH B . J 4 HOH 16 406 25 HOH HOH B . J 4 HOH 17 407 26 HOH HOH B . J 4 HOH 18 408 28 HOH HOH B . J 4 HOH 19 409 29 HOH HOH B . J 4 HOH 20 410 34 HOH HOH B . J 4 HOH 21 411 35 HOH HOH B . J 4 HOH 22 412 38 HOH HOH B . J 4 HOH 23 413 39 HOH HOH B . J 4 HOH 24 414 40 HOH HOH B . J 4 HOH 25 415 44 HOH HOH B . J 4 HOH 26 416 45 HOH HOH B . J 4 HOH 27 417 46 HOH HOH B . J 4 HOH 28 418 52 HOH HOH B . J 4 HOH 29 419 55 HOH HOH B . J 4 HOH 30 420 59 HOH HOH B . J 4 HOH 31 421 60 HOH HOH B . J 4 HOH 32 422 65 HOH HOH B . J 4 HOH 33 423 68 HOH HOH B . J 4 HOH 34 424 69 HOH HOH B . J 4 HOH 35 425 72 HOH HOH B . J 4 HOH 36 426 74 HOH HOH B . J 4 HOH 37 427 75 HOH HOH B . J 4 HOH 38 428 76 HOH HOH B . J 4 HOH 39 429 77 HOH HOH B . J 4 HOH 40 430 78 HOH HOH B . J 4 HOH 41 431 79 HOH HOH B . J 4 HOH 42 432 80 HOH HOH B . J 4 HOH 43 433 81 HOH HOH B . J 4 HOH 44 434 85 HOH HOH B . J 4 HOH 45 435 89 HOH HOH B . J 4 HOH 46 436 90 HOH HOH B . J 4 HOH 47 437 91 HOH HOH B . J 4 HOH 48 438 92 HOH HOH B . J 4 HOH 49 439 95 HOH HOH B . J 4 HOH 50 440 96 HOH HOH B . J 4 HOH 51 441 100 HOH HOH B . J 4 HOH 52 442 102 HOH HOH B . J 4 HOH 53 443 106 HOH HOH B . J 4 HOH 54 444 109 HOH HOH B . J 4 HOH 55 445 114 HOH HOH B . J 4 HOH 56 446 117 HOH HOH B . J 4 HOH 57 447 118 HOH HOH B . J 4 HOH 58 448 120 HOH HOH B . J 4 HOH 59 449 121 HOH HOH B . J 4 HOH 60 450 123 HOH HOH B . J 4 HOH 61 451 124 HOH HOH B . J 4 HOH 62 452 126 HOH HOH B . J 4 HOH 63 453 128 HOH HOH B . J 4 HOH 64 454 131 HOH HOH B . J 4 HOH 65 455 133 HOH HOH B . J 4 HOH 66 456 135 HOH HOH B . J 4 HOH 67 457 136 HOH HOH B . J 4 HOH 68 458 139 HOH HOH B . J 4 HOH 69 459 141 HOH HOH B . J 4 HOH 70 460 142 HOH HOH B . J 4 HOH 71 461 144 HOH HOH B . J 4 HOH 72 462 145 HOH HOH B . J 4 HOH 73 463 149 HOH HOH B . J 4 HOH 74 464 150 HOH HOH B . J 4 HOH 75 465 151 HOH HOH B . J 4 HOH 76 466 152 HOH HOH B . J 4 HOH 77 467 153 HOH HOH B . J 4 HOH 78 468 154 HOH HOH B . J 4 HOH 79 469 155 HOH HOH B . J 4 HOH 80 470 156 HOH HOH B . J 4 HOH 81 471 157 HOH HOH B . J 4 HOH 82 472 158 HOH HOH B . J 4 HOH 83 473 159 HOH HOH B . J 4 HOH 84 474 160 HOH HOH B . J 4 HOH 85 475 161 HOH HOH B . J 4 HOH 86 476 162 HOH HOH B . J 4 HOH 87 477 163 HOH HOH B . J 4 HOH 88 478 164 HOH HOH B . J 4 HOH 89 479 166 HOH HOH B . J 4 HOH 90 480 167 HOH HOH B . J 4 HOH 91 481 168 HOH HOH B . J 4 HOH 92 482 169 HOH HOH B . J 4 HOH 93 483 170 HOH HOH B . J 4 HOH 94 484 171 HOH HOH B . J 4 HOH 95 485 172 HOH HOH B . J 4 HOH 96 486 173 HOH HOH B . J 4 HOH 97 487 174 HOH HOH B . J 4 HOH 98 488 175 HOH HOH B . J 4 HOH 99 489 176 HOH HOH B . J 4 HOH 100 490 177 HOH HOH B . J 4 HOH 101 491 178 HOH HOH B . J 4 HOH 102 492 179 HOH HOH B . J 4 HOH 103 493 180 HOH HOH B . J 4 HOH 104 494 181 HOH HOH B . J 4 HOH 105 495 220 HOH HOH B . J 4 HOH 106 496 234 HOH HOH B . J 4 HOH 107 497 235 HOH HOH B . J 4 HOH 108 498 236 HOH HOH B . J 4 HOH 109 499 237 HOH HOH B . J 4 HOH 110 500 238 HOH HOH B . J 4 HOH 111 503 239 HOH HOH B . J 4 HOH 112 504 240 HOH HOH B . J 4 HOH 113 505 241 HOH HOH B . J 4 HOH 114 506 242 HOH HOH B . J 4 HOH 115 507 243 HOH HOH B . J 4 HOH 116 508 244 HOH HOH B . J 4 HOH 117 509 245 HOH HOH B . J 4 HOH 118 510 246 HOH HOH B . J 4 HOH 119 511 247 HOH HOH B . J 4 HOH 120 512 248 HOH HOH B . J 4 HOH 121 513 249 HOH HOH B . J 4 HOH 122 514 250 HOH HOH B . J 4 HOH 123 515 251 HOH HOH B . J 4 HOH 124 516 252 HOH HOH B . J 4 HOH 125 517 253 HOH HOH B . J 4 HOH 126 518 254 HOH HOH B . J 4 HOH 127 519 255 HOH HOH B . J 4 HOH 128 520 256 HOH HOH B . # loop_ _pdbx_struct_mod_residue.id _pdbx_struct_mod_residue.label_asym_id _pdbx_struct_mod_residue.label_comp_id _pdbx_struct_mod_residue.label_seq_id _pdbx_struct_mod_residue.auth_asym_id _pdbx_struct_mod_residue.auth_comp_id _pdbx_struct_mod_residue.auth_seq_id _pdbx_struct_mod_residue.PDB_ins_code _pdbx_struct_mod_residue.parent_comp_id _pdbx_struct_mod_residue.details 1 A KCX 162 A KCX 162 ? LYS 'LYSINE NZ-CARBOXYLIC ACID' 2 B KCX 162 B KCX 162 ? LYS 'LYSINE NZ-CARBOXYLIC ACID' # _pdbx_struct_assembly.id 1 _pdbx_struct_assembly.details author_and_software_defined_assembly _pdbx_struct_assembly.method_details PISA,PQS _pdbx_struct_assembly.oligomeric_details octameric _pdbx_struct_assembly.oligomeric_count 8 # _pdbx_struct_assembly_gen.assembly_id 1 _pdbx_struct_assembly_gen.oper_expression 1,2,3,4 _pdbx_struct_assembly_gen.asym_id_list A,B,C,D,E,F,G,H,I,J # loop_ _pdbx_struct_assembly_prop.biol_id _pdbx_struct_assembly_prop.type _pdbx_struct_assembly_prop.value _pdbx_struct_assembly_prop.details 1 'ABSA (A^2)' 29950 ? 1 MORE -152 ? 1 'SSA (A^2)' 95180 ? # loop_ _pdbx_struct_oper_list.id _pdbx_struct_oper_list.type _pdbx_struct_oper_list.name _pdbx_struct_oper_list.symmetry_operation _pdbx_struct_oper_list.matrix[1][1] _pdbx_struct_oper_list.matrix[1][2] _pdbx_struct_oper_list.matrix[1][3] _pdbx_struct_oper_list.vector[1] _pdbx_struct_oper_list.matrix[2][1] _pdbx_struct_oper_list.matrix[2][2] _pdbx_struct_oper_list.matrix[2][3] _pdbx_struct_oper_list.vector[2] _pdbx_struct_oper_list.matrix[3][1] _pdbx_struct_oper_list.matrix[3][2] _pdbx_struct_oper_list.matrix[3][3] _pdbx_struct_oper_list.vector[3] 1 'identity operation' 1_555 x,y,z 1.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 1.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 1.0000000000 0.0000000000 2 'crystal symmetry operation' 2_655 -x+1,-y,z -1.0000000000 0.0000000000 0.0000000000 119.1000000000 0.0000000000 -1.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 1.0000000000 0.0000000000 3 'crystal symmetry operation' 3_545 -y+1/2,x-1/2,z 0.0000000000 -1.0000000000 0.0000000000 59.5500000000 1.0000000000 0.0000000000 0.0000000000 -59.5500000000 0.0000000000 0.0000000000 1.0000000000 0.0000000000 4 'crystal symmetry operation' 4_555 y+1/2,-x+1/2,z 0.0000000000 1.0000000000 0.0000000000 59.5500000000 -1.0000000000 0.0000000000 0.0000000000 59.5500000000 0.0000000000 0.0000000000 1.0000000000 0.0000000000 # loop_ _pdbx_struct_conn_angle.id _pdbx_struct_conn_angle.ptnr1_label_atom_id _pdbx_struct_conn_angle.ptnr1_label_alt_id _pdbx_struct_conn_angle.ptnr1_label_asym_id _pdbx_struct_conn_angle.ptnr1_label_comp_id _pdbx_struct_conn_angle.ptnr1_label_seq_id _pdbx_struct_conn_angle.ptnr1_auth_atom_id _pdbx_struct_conn_angle.ptnr1_auth_asym_id _pdbx_struct_conn_angle.ptnr1_auth_comp_id _pdbx_struct_conn_angle.ptnr1_auth_seq_id _pdbx_struct_conn_angle.ptnr1_PDB_ins_code _pdbx_struct_conn_angle.ptnr1_symmetry _pdbx_struct_conn_angle.ptnr2_label_atom_id _pdbx_struct_conn_angle.ptnr2_label_alt_id _pdbx_struct_conn_angle.ptnr2_label_asym_id _pdbx_struct_conn_angle.ptnr2_label_comp_id _pdbx_struct_conn_angle.ptnr2_label_seq_id _pdbx_struct_conn_angle.ptnr2_auth_atom_id _pdbx_struct_conn_angle.ptnr2_auth_asym_id _pdbx_struct_conn_angle.ptnr2_auth_comp_id _pdbx_struct_conn_angle.ptnr2_auth_seq_id _pdbx_struct_conn_angle.ptnr2_PDB_ins_code _pdbx_struct_conn_angle.ptnr2_symmetry _pdbx_struct_conn_angle.ptnr3_label_atom_id _pdbx_struct_conn_angle.ptnr3_label_alt_id _pdbx_struct_conn_angle.ptnr3_label_asym_id _pdbx_struct_conn_angle.ptnr3_label_comp_id _pdbx_struct_conn_angle.ptnr3_label_seq_id _pdbx_struct_conn_angle.ptnr3_auth_atom_id _pdbx_struct_conn_angle.ptnr3_auth_asym_id _pdbx_struct_conn_angle.ptnr3_auth_comp_id _pdbx_struct_conn_angle.ptnr3_auth_seq_id _pdbx_struct_conn_angle.ptnr3_PDB_ins_code _pdbx_struct_conn_angle.ptnr3_symmetry _pdbx_struct_conn_angle.value _pdbx_struct_conn_angle.value_esd 1 NE2 ? A HIS 70 ? A HIS 70 ? 1_555 ZN ? C ZN . ? A ZN 401 ? 1_555 OQ1 ? A KCX 162 ? A KCX 162 ? 1_555 104.1 ? 2 NE2 ? A HIS 70 ? A HIS 70 ? 1_555 ZN ? C ZN . ? A ZN 401 ? 1_555 OD1 ? A ASP 285 ? A ASP 285 ? 1_555 79.2 ? 3 OQ1 ? A KCX 162 ? A KCX 162 ? 1_555 ZN ? C ZN . ? A ZN 401 ? 1_555 OD1 ? A ASP 285 ? A ASP 285 ? 1_555 171.6 ? 4 ND1 ? A HIS 201 ? A HIS 201 ? 1_555 ZN ? D ZN . ? A ZN 402 ? 1_555 NE2 ? A HIS 230 ? A HIS 230 ? 1_555 101.2 ? 5 ND1 ? A HIS 201 ? A HIS 201 ? 1_555 ZN ? D ZN . ? A ZN 402 ? 1_555 OD2 ? E ASP . ? A ASP 450 ? 1_555 116.1 ? 6 NE2 ? A HIS 230 ? A HIS 230 ? 1_555 ZN ? D ZN . ? A ZN 402 ? 1_555 OD2 ? E ASP . ? A ASP 450 ? 1_555 142.6 ? 7 NE2 ? B HIS 70 ? B HIS 70 ? 1_555 ZN ? F ZN . ? B ZN 501 ? 1_555 OQ1 ? B KCX 162 ? B KCX 162 ? 1_555 101.4 ? 8 NE2 ? B HIS 70 ? B HIS 70 ? 1_555 ZN ? F ZN . ? B ZN 501 ? 1_555 OD1 ? B ASP 285 ? B ASP 285 ? 1_555 81.8 ? 9 OQ1 ? B KCX 162 ? B KCX 162 ? 1_555 ZN ? F ZN . ? B ZN 501 ? 1_555 OD1 ? B ASP 285 ? B ASP 285 ? 1_555 176.2 ? 10 OQ2 ? B KCX 162 ? B KCX 162 ? 1_555 ZN ? G ZN . ? B ZN 502 ? 1_555 ND1 ? B HIS 201 ? B HIS 201 ? 1_555 107.7 ? 11 OQ2 ? B KCX 162 ? B KCX 162 ? 1_555 ZN ? G ZN . ? B ZN 502 ? 1_555 NE2 ? B HIS 230 ? B HIS 230 ? 1_555 104.0 ? 12 ND1 ? B HIS 201 ? B HIS 201 ? 1_555 ZN ? G ZN . ? B ZN 502 ? 1_555 NE2 ? B HIS 230 ? B HIS 230 ? 1_555 99.8 ? 13 OQ2 ? B KCX 162 ? B KCX 162 ? 1_555 ZN ? G ZN . ? B ZN 502 ? 1_555 OD1 ? H ASP . ? B ASP 550 ? 1_555 110.7 ? 14 ND1 ? B HIS 201 ? B HIS 201 ? 1_555 ZN ? G ZN . ? B ZN 502 ? 1_555 OD1 ? H ASP . ? B ASP 550 ? 1_555 100.2 ? 15 NE2 ? B HIS 230 ? B HIS 230 ? 1_555 ZN ? G ZN . ? B ZN 502 ? 1_555 OD1 ? H ASP . ? B ASP 550 ? 1_555 131.9 ? # loop_ _pdbx_audit_revision_history.ordinal _pdbx_audit_revision_history.data_content_type _pdbx_audit_revision_history.major_revision _pdbx_audit_revision_history.minor_revision _pdbx_audit_revision_history.revision_date 1 'Structure model' 1 0 2003-05-06 2 'Structure model' 1 1 2008-04-29 3 'Structure model' 1 2 2011-07-13 4 'Structure model' 1 3 2017-10-11 # _pdbx_audit_revision_details.ordinal 1 _pdbx_audit_revision_details.revision_ordinal 1 _pdbx_audit_revision_details.data_content_type 'Structure model' _pdbx_audit_revision_details.provider repository _pdbx_audit_revision_details.type 'Initial release' _pdbx_audit_revision_details.description ? # loop_ _pdbx_audit_revision_group.ordinal _pdbx_audit_revision_group.revision_ordinal _pdbx_audit_revision_group.data_content_type _pdbx_audit_revision_group.group 1 2 'Structure model' 'Version format compliance' 2 3 'Structure model' 'Derived calculations' 3 3 'Structure model' 'Version format compliance' 4 4 'Structure model' 'Refinement description' # _pdbx_audit_revision_category.ordinal 1 _pdbx_audit_revision_category.revision_ordinal 4 _pdbx_audit_revision_category.data_content_type 'Structure model' _pdbx_audit_revision_category.category software # loop_ _software.name _software.classification _software.version _software.citation_id _software.pdbx_ordinal FRAMBO 'data collection' . ? 1 XDS 'data reduction' . ? 2 AMoRE phasing . ? 3 TNT refinement 5E ? 4 XDS 'data scaling' . ? 5 # _pdbx_validate_symm_contact.id 1 _pdbx_validate_symm_contact.PDB_model_num 1 _pdbx_validate_symm_contact.auth_atom_id_1 O _pdbx_validate_symm_contact.auth_asym_id_1 B _pdbx_validate_symm_contact.auth_comp_id_1 HOH _pdbx_validate_symm_contact.auth_seq_id_1 493 _pdbx_validate_symm_contact.PDB_ins_code_1 ? _pdbx_validate_symm_contact.label_alt_id_1 ? _pdbx_validate_symm_contact.site_symmetry_1 1_555 _pdbx_validate_symm_contact.auth_atom_id_2 O _pdbx_validate_symm_contact.auth_asym_id_2 B _pdbx_validate_symm_contact.auth_comp_id_2 HOH _pdbx_validate_symm_contact.auth_seq_id_2 493 _pdbx_validate_symm_contact.PDB_ins_code_2 ? _pdbx_validate_symm_contact.label_alt_id_2 ? _pdbx_validate_symm_contact.site_symmetry_2 7_556 _pdbx_validate_symm_contact.dist 2.13 # loop_ _pdbx_validate_rmsd_bond.id _pdbx_validate_rmsd_bond.PDB_model_num _pdbx_validate_rmsd_bond.auth_atom_id_1 _pdbx_validate_rmsd_bond.auth_asym_id_1 _pdbx_validate_rmsd_bond.auth_comp_id_1 _pdbx_validate_rmsd_bond.auth_seq_id_1 _pdbx_validate_rmsd_bond.PDB_ins_code_1 _pdbx_validate_rmsd_bond.label_alt_id_1 _pdbx_validate_rmsd_bond.auth_atom_id_2 _pdbx_validate_rmsd_bond.auth_asym_id_2 _pdbx_validate_rmsd_bond.auth_comp_id_2 _pdbx_validate_rmsd_bond.auth_seq_id_2 _pdbx_validate_rmsd_bond.PDB_ins_code_2 _pdbx_validate_rmsd_bond.label_alt_id_2 _pdbx_validate_rmsd_bond.bond_value _pdbx_validate_rmsd_bond.bond_target_value _pdbx_validate_rmsd_bond.bond_deviation _pdbx_validate_rmsd_bond.bond_standard_deviation _pdbx_validate_rmsd_bond.linker_flag 1 1 CD A GLU 21 ? ? OE2 A GLU 21 ? ? 1.322 1.252 0.070 0.011 N 2 1 CD A GLU 94 ? ? OE2 A GLU 94 ? ? 1.323 1.252 0.071 0.011 N 3 1 CD A GLU 114 ? ? OE2 A GLU 114 ? ? 1.327 1.252 0.075 0.011 N 4 1 CD A GLU 217 ? ? OE2 A GLU 217 ? ? 1.321 1.252 0.069 0.011 N 5 1 CD A GLU 243 ? ? OE2 A GLU 243 ? ? 1.327 1.252 0.075 0.011 N 6 1 CD A GLU 296 ? ? OE2 A GLU 296 ? ? 1.330 1.252 0.078 0.011 N 7 1 CD A GLU 312 ? ? OE2 A GLU 312 ? ? 1.337 1.252 0.085 0.011 N 8 1 CD A GLU 362 ? ? OE2 A GLU 362 ? ? 1.343 1.252 0.091 0.011 N 9 1 CD B GLU 21 ? ? OE2 B GLU 21 ? ? 1.321 1.252 0.069 0.011 N 10 1 CD B GLU 86 ? ? OE2 B GLU 86 ? ? 1.320 1.252 0.068 0.011 N 11 1 CD B GLU 243 ? ? OE2 B GLU 243 ? ? 1.320 1.252 0.068 0.011 N 12 1 CD B GLU 259 ? ? OE2 B GLU 259 ? ? 1.335 1.252 0.083 0.011 N 13 1 CD B GLU 296 ? ? OE2 B GLU 296 ? ? 1.331 1.252 0.079 0.011 N 14 1 CD B GLU 312 ? ? OE2 B GLU 312 ? ? 1.324 1.252 0.072 0.011 N 15 1 CD B GLU 347 ? ? OE2 B GLU 347 ? ? 1.330 1.252 0.078 0.011 N 16 1 CD B GLU 362 ? ? OE2 B GLU 362 ? ? 1.328 1.252 0.076 0.011 N 17 1 CD B GLU 366 ? ? OE2 B GLU 366 ? ? 1.324 1.252 0.072 0.011 N 18 1 CD B GLU 388 ? ? OE2 B GLU 388 ? ? 1.320 1.252 0.068 0.011 N # loop_ _pdbx_validate_rmsd_angle.id _pdbx_validate_rmsd_angle.PDB_model_num _pdbx_validate_rmsd_angle.auth_atom_id_1 _pdbx_validate_rmsd_angle.auth_asym_id_1 _pdbx_validate_rmsd_angle.auth_comp_id_1 _pdbx_validate_rmsd_angle.auth_seq_id_1 _pdbx_validate_rmsd_angle.PDB_ins_code_1 _pdbx_validate_rmsd_angle.label_alt_id_1 _pdbx_validate_rmsd_angle.auth_atom_id_2 _pdbx_validate_rmsd_angle.auth_asym_id_2 _pdbx_validate_rmsd_angle.auth_comp_id_2 _pdbx_validate_rmsd_angle.auth_seq_id_2 _pdbx_validate_rmsd_angle.PDB_ins_code_2 _pdbx_validate_rmsd_angle.label_alt_id_2 _pdbx_validate_rmsd_angle.auth_atom_id_3 _pdbx_validate_rmsd_angle.auth_asym_id_3 _pdbx_validate_rmsd_angle.auth_comp_id_3 _pdbx_validate_rmsd_angle.auth_seq_id_3 _pdbx_validate_rmsd_angle.PDB_ins_code_3 _pdbx_validate_rmsd_angle.label_alt_id_3 _pdbx_validate_rmsd_angle.angle_value _pdbx_validate_rmsd_angle.angle_target_value _pdbx_validate_rmsd_angle.angle_deviation _pdbx_validate_rmsd_angle.angle_standard_deviation _pdbx_validate_rmsd_angle.linker_flag 1 1 CB A ASP 22 ? ? CG A ASP 22 ? ? OD1 A ASP 22 ? ? 124.80 118.30 6.50 0.90 N 2 1 CB A ASP 54 ? ? CG A ASP 54 ? ? OD2 A ASP 54 ? ? 112.02 118.30 -6.28 0.90 N 3 1 CB A ASP 66 ? ? CG A ASP 66 ? ? OD1 A ASP 66 ? ? 124.44 118.30 6.14 0.90 N 4 1 CB A ASP 66 ? ? CG A ASP 66 ? ? OD2 A ASP 66 ? ? 110.54 118.30 -7.76 0.90 N 5 1 NE A ARG 83 ? ? CZ A ARG 83 ? ? NH1 A ARG 83 ? ? 123.95 120.30 3.65 0.50 N 6 1 N A ALA 88 ? ? CA A ALA 88 ? ? CB A ALA 88 ? ? 119.21 110.10 9.11 1.40 N 7 1 CB A ASP 107 ? ? CG A ASP 107 ? ? OD1 A ASP 107 ? ? 125.66 118.30 7.36 0.90 N 8 1 CB A ASP 107 ? ? CG A ASP 107 ? ? OD2 A ASP 107 ? ? 111.20 118.30 -7.10 0.90 N 9 1 CB A ASP 151 ? ? CG A ASP 151 ? ? OD1 A ASP 151 ? ? 127.41 118.30 9.11 0.90 N 10 1 CB A ASP 151 ? ? CG A ASP 151 ? ? OD2 A ASP 151 ? ? 108.74 118.30 -9.56 0.90 N 11 1 CB A ASP 156 ? ? CG A ASP 156 ? ? OD2 A ASP 156 ? ? 110.69 118.30 -7.61 0.90 N 12 1 CB A ASP 167 ? ? CG A ASP 167 ? ? OD1 A ASP 167 ? ? 123.77 118.30 5.47 0.90 N 13 1 CB A ASP 167 ? ? CG A ASP 167 ? ? OD2 A ASP 167 ? ? 112.66 118.30 -5.64 0.90 N 14 1 CB A ASP 174 ? ? CG A ASP 174 ? ? OD2 A ASP 174 ? ? 111.96 118.30 -6.34 0.90 N 15 1 NE A ARG 233 ? ? CZ A ARG 233 ? ? NH1 A ARG 233 ? ? 124.83 120.30 4.53 0.50 N 16 1 NE A ARG 233 ? ? CZ A ARG 233 ? ? NH2 A ARG 233 ? ? 115.29 120.30 -5.01 0.50 N 17 1 CB A ASP 258 ? ? CG A ASP 258 ? ? OD2 A ASP 258 ? ? 111.35 118.30 -6.95 0.90 N 18 1 CB A ASP 294 ? ? CG A ASP 294 ? ? OD1 A ASP 294 ? ? 124.29 118.30 5.99 0.90 N 19 1 CB A ASP 294 ? ? CG A ASP 294 ? ? OD2 A ASP 294 ? ? 110.59 118.30 -7.71 0.90 N 20 1 N A HIS 301 ? ? CA A HIS 301 ? ? CB A HIS 301 ? ? 99.44 110.60 -11.16 1.80 N 21 1 CB A ASP 320 ? ? CG A ASP 320 ? ? OD2 A ASP 320 ? ? 112.55 118.30 -5.75 0.90 N 22 1 CB A ASP 327 ? ? CG A ASP 327 ? ? OD2 A ASP 327 ? ? 111.08 118.30 -7.22 0.90 N 23 1 CB A ASP 353 ? ? CG A ASP 353 ? ? OD1 A ASP 353 ? ? 126.07 118.30 7.77 0.90 N 24 1 CB A ASP 353 ? ? CG A ASP 353 ? ? OD2 A ASP 353 ? ? 109.80 118.30 -8.50 0.90 N 25 1 CB A ASP 378 ? ? CG A ASP 378 ? ? OD2 A ASP 378 ? ? 112.19 118.30 -6.11 0.90 N 26 1 CB B ASP 3 ? ? CG B ASP 3 ? ? OD2 B ASP 3 ? ? 112.16 118.30 -6.14 0.90 N 27 1 CB B ASP 22 ? ? CG B ASP 22 ? ? OD1 B ASP 22 ? ? 124.22 118.30 5.92 0.90 N 28 1 CB B ASP 27 ? ? CG B ASP 27 ? ? OD2 B ASP 27 ? ? 112.71 118.30 -5.59 0.90 N 29 1 CB B ASP 45 ? ? CG B ASP 45 ? ? OD1 B ASP 45 ? ? 123.76 118.30 5.46 0.90 N 30 1 CB B ASP 45 ? ? CG B ASP 45 ? ? OD2 B ASP 45 ? ? 112.30 118.30 -6.00 0.90 N 31 1 CB B ASP 66 ? ? CG B ASP 66 ? ? OD1 B ASP 66 ? ? 124.52 118.30 6.22 0.90 N 32 1 CB B ASP 66 ? ? CG B ASP 66 ? ? OD2 B ASP 66 ? ? 110.03 118.30 -8.27 0.90 N 33 1 NE B ARG 91 ? ? CZ B ARG 91 ? ? NH2 B ARG 91 ? ? 117.19 120.30 -3.11 0.50 N 34 1 CB B ASP 151 ? ? CG B ASP 151 ? ? OD2 B ASP 151 ? ? 110.02 118.30 -8.28 0.90 N 35 1 CB B ASP 156 ? ? CG B ASP 156 ? ? OD2 B ASP 156 ? ? 111.79 118.30 -6.51 0.90 N 36 1 CB B ASP 167 ? ? CG B ASP 167 ? ? OD2 B ASP 167 ? ? 112.20 118.30 -6.10 0.90 N 37 1 CB B ASP 174 ? ? CG B ASP 174 ? ? OD2 B ASP 174 ? ? 112.90 118.30 -5.40 0.90 N 38 1 CB B ASP 252 ? ? CG B ASP 252 ? ? OD1 B ASP 252 ? ? 124.15 118.30 5.85 0.90 N 39 1 CB B ASP 252 ? ? CG B ASP 252 ? ? OD2 B ASP 252 ? ? 112.26 118.30 -6.04 0.90 N 40 1 CB B ASP 258 ? ? CG B ASP 258 ? ? OD2 B ASP 258 ? ? 111.44 118.30 -6.86 0.90 N 41 1 CB B ASP 295 ? ? CG B ASP 295 ? ? OD1 B ASP 295 ? ? 123.73 118.30 5.43 0.90 N 42 1 CB B ASP 295 ? ? CG B ASP 295 ? ? OD2 B ASP 295 ? ? 111.17 118.30 -7.13 0.90 N 43 1 CB B ASP 320 ? ? CG B ASP 320 ? ? OD1 B ASP 320 ? ? 124.36 118.30 6.06 0.90 N 44 1 CB B ASP 320 ? ? CG B ASP 320 ? ? OD2 B ASP 320 ? ? 112.19 118.30 -6.11 0.90 N 45 1 CB B ASP 322 ? ? CG B ASP 322 ? ? OD1 B ASP 322 ? ? 124.66 118.30 6.36 0.90 N 46 1 CB B ASP 322 ? ? CG B ASP 322 ? ? OD2 B ASP 322 ? ? 112.03 118.30 -6.27 0.90 N 47 1 NE B ARG 330 ? ? CZ B ARG 330 ? ? NH2 B ARG 330 ? ? 117.18 120.30 -3.12 0.50 N 48 1 CB B ASP 353 ? ? CG B ASP 353 ? ? OD2 B ASP 353 ? ? 112.03 118.30 -6.27 0.90 N 49 1 CB B ASP 355 ? ? CG B ASP 355 ? ? OD2 B ASP 355 ? ? 111.73 118.30 -6.57 0.90 N 50 1 NE B ARG 364 ? ? CZ B ARG 364 ? ? NH1 B ARG 364 ? ? 125.70 120.30 5.40 0.50 N 51 1 NE B ARG 364 ? ? CZ B ARG 364 ? ? NH2 B ARG 364 ? ? 115.84 120.30 -4.46 0.50 N 52 1 CB B ASP 378 ? ? CG B ASP 378 ? ? OD2 B ASP 378 ? ? 112.16 118.30 -6.14 0.90 N # loop_ _pdbx_validate_torsion.id _pdbx_validate_torsion.PDB_model_num _pdbx_validate_torsion.auth_comp_id _pdbx_validate_torsion.auth_asym_id _pdbx_validate_torsion.auth_seq_id _pdbx_validate_torsion.PDB_ins_code _pdbx_validate_torsion.label_alt_id _pdbx_validate_torsion.phi _pdbx_validate_torsion.psi 1 1 GLU A 21 ? ? -39.54 132.16 2 1 ASN A 41 ? ? 52.98 80.54 3 1 ASN A 49 ? ? 35.27 42.53 4 1 HIS A 68 ? ? -154.13 73.43 5 1 ILE A 128 ? ? -109.62 -165.81 6 1 ALA A 136 ? ? -170.18 -164.06 7 1 ALA A 208 ? ? 41.48 -114.10 8 1 ALA A 273 ? ? -68.41 0.43 9 1 ASN A 287 ? ? 77.27 -3.38 10 1 GLN A 290 ? ? -114.46 78.96 11 1 ASP A 294 ? ? -67.60 -157.63 12 1 THR A 300 ? ? -126.20 -62.05 13 1 ASP A 322 ? ? 72.60 34.22 14 1 THR A 333 ? ? -134.38 -105.97 15 1 SER B 44 ? ? -49.13 -11.58 16 1 ILE B 128 ? ? -103.12 -169.23 17 1 ALA B 136 ? ? -173.73 -158.35 18 1 ALA B 208 ? ? 42.23 -118.34 19 1 ASP B 294 ? ? -87.52 -152.95 20 1 THR B 300 ? ? -131.07 -54.21 21 1 LYS B 319 ? ? -44.68 -70.04 22 1 THR B 333 ? ? -127.02 -96.09 23 1 THR B 386 ? ? -36.41 -36.19 # loop_ _pdbx_unobs_or_zero_occ_residues.id _pdbx_unobs_or_zero_occ_residues.PDB_model_num _pdbx_unobs_or_zero_occ_residues.polymer_flag _pdbx_unobs_or_zero_occ_residues.occupancy_flag _pdbx_unobs_or_zero_occ_residues.auth_asym_id _pdbx_unobs_or_zero_occ_residues.auth_comp_id _pdbx_unobs_or_zero_occ_residues.auth_seq_id _pdbx_unobs_or_zero_occ_residues.PDB_ins_code _pdbx_unobs_or_zero_occ_residues.label_asym_id _pdbx_unobs_or_zero_occ_residues.label_comp_id _pdbx_unobs_or_zero_occ_residues.label_seq_id 1 1 Y 1 A ALA 390 ? A ALA 390 2 1 Y 1 B ALA 390 ? B ALA 390 # loop_ _pdbx_entity_nonpoly.entity_id _pdbx_entity_nonpoly.name _pdbx_entity_nonpoly.comp_id 2 'ZINC ION' ZN 3 'ASPARTIC ACID' ASP 4 water HOH # ciftools-java-ciftools-java-7.0.1/src/test/resources/cif/1pga.cif000066400000000000000000001623571476632315300247030ustar00rootroot00000000000000data_1PGA # _model_server_result.job_id ZG1GdoyH7lIkXNlawnrhJw _model_server_result.datetime_utc '2022-06-14 23:44:02' _model_server_result.server_version 0.9.9 _model_server_result.query_name full _model_server_result.source_id pdb-bcif _model_server_result.entry_id 1pga # _entry.id 1PGA # _audit_conform.dict_location http://mmcif.pdb.org/dictionaries/ascii/mmcif_pdbx.dic _audit_conform.dict_name mmcif_pdbx.dic _audit_conform.dict_version 5.287 # loop_ _database_2.database_id _database_2.database_code pdb 1PGA wwpdb D_1000175653 # _pdbx_database_status.status_code REL _pdbx_database_status.status_code_sf ? _pdbx_database_status.status_code_mr ? _pdbx_database_status.entry_id 1PGA _pdbx_database_status.recvd_initial_deposition_date 1993-11-23 _pdbx_database_status.SG_entry . _pdbx_database_status.deposit_site ? _pdbx_database_status.process_site BNL _pdbx_database_status.status_code_cs ? _pdbx_database_status.methods_development_category ? _pdbx_database_status.pdb_format_compatible y # loop_ _audit_author.name _audit_author.pdbx_ordinal _audit_author.identifier_ORCID 'Gallagher, T.' 1 . 'Alexander, P.' 2 . 'Bryan, P.' 3 . 'Gilliland, G.L.' 4 . # loop_ _citation.book_publisher _citation.country _citation.id _citation.journal_abbrev _citation.journal_id_ASTM _citation.journal_id_CSD _citation.journal_id_ISSN _citation.journal_volume _citation.page_first _citation.page_last _citation.title _citation.year _citation.pdbx_database_id_DOI _citation.pdbx_database_id_PubMed ? US primary Biochemistry BICHAW 33 0006-2960 33 4721 4729 'Two crystal structures of the B1 immunoglobulin-binding domain of streptococcal protein G and comparison with NMR.' 1994 10.1021/bi00181a032 8161530 ? US 1 Biochemistry BICHAW 33 0006-2960 31 10449 ? '1.67 Angstroms X-Ray Structure of the B2 Immunoglobulin-Binding Domain of Streptoccocal Protein G and Comparison to the NMR Structure of the B1 Domain' 1992 ? ? ? US 2 Science SCIEAS 38 0036-8075 253 657 ? 'A Novel, Highly Stable Fold of the Immunoglobulin Binding Domain of Streptococcal Protein G' 1991 ? ? # loop_ _citation_author.citation_id _citation_author.name _citation_author.ordinal primary 'Gallagher, T.' 1 primary 'Alexander, P.' 2 primary 'Bryan, P.' 3 primary 'Gilliland, G.L.' 4 1 'Achari, A.' 5 1 'Hale, S.P.' 6 1 'Howard, A.J.' 7 1 'Clore, G.M.' 8 1 'Gronenborn, A.M.' 9 1 'Hardman, K.D.' 10 1 'Whitlow, M.' 11 2 'Gronenborn, A.M.' 12 2 'Filpula, D.R.' 13 2 'Essig, N.Z.' 14 2 'Achari, A.' 15 2 'Whitlow, M.' 16 2 'Wingfield, P.T.' 17 2 'Clore, G.M.' 18 # _cell.angle_alpha 90 _cell.angle_beta 90 _cell.angle_gamma 90 _cell.entry_id 1PGA _cell.length_a 37.039 _cell.length_b 25.084 _cell.length_c 51.277 _cell.Z_PDB 4 _cell.pdbx_unique_axis ? # _symmetry.entry_id 1PGA _symmetry.cell_setting ? _symmetry.Int_Tables_number 19 _symmetry.space_group_name_Hall . _symmetry.space_group_name_H-M 'P 21 21 21' # loop_ _entity.details _entity.formula_weight _entity.id _entity.src_method _entity.type _entity.pdbx_description _entity.pdbx_number_of_molecules _entity.pdbx_mutation _entity.pdbx_fragment _entity.pdbx_ec ? 6201.784 1 man polymer 'PROTEIN G' 1 ? ? ? ? 18.015 2 nat water water 20 ? ? ? # _entity_poly.entity_id 1 _entity_poly.nstd_linkage no _entity_poly.nstd_monomer no _entity_poly.type polypeptide(L) _entity_poly.pdbx_strand_id A _entity_poly.pdbx_seq_one_letter_code MTYKLILNGKTLKGETTTEAVDAATAEKVFKQYANDNGVDGEWTYDDATKTFTVTE _entity_poly.pdbx_seq_one_letter_code_can MTYKLILNGKTLKGETTTEAVDAATAEKVFKQYANDNGVDGEWTYDDATKTFTVTE _entity_poly.pdbx_target_identifier ? # loop_ _entity_poly_seq.entity_id _entity_poly_seq.hetero _entity_poly_seq.mon_id _entity_poly_seq.num 1 n MET 1 1 n THR 2 1 n TYR 3 1 n LYS 4 1 n LEU 5 1 n ILE 6 1 n LEU 7 1 n ASN 8 1 n GLY 9 1 n LYS 10 1 n THR 11 1 n LEU 12 1 n LYS 13 1 n GLY 14 1 n GLU 15 1 n THR 16 1 n THR 17 1 n THR 18 1 n GLU 19 1 n ALA 20 1 n VAL 21 1 n ASP 22 1 n ALA 23 1 n ALA 24 1 n THR 25 1 n ALA 26 1 n GLU 27 1 n LYS 28 1 n VAL 29 1 n PHE 30 1 n LYS 31 1 n GLN 32 1 n TYR 33 1 n ALA 34 1 n ASN 35 1 n ASP 36 1 n ASN 37 1 n GLY 38 1 n VAL 39 1 n ASP 40 1 n GLY 41 1 n GLU 42 1 n TRP 43 1 n THR 44 1 n TYR 45 1 n ASP 46 1 n ASP 47 1 n ALA 48 1 n THR 49 1 n LYS 50 1 n THR 51 1 n PHE 52 1 n THR 53 1 n VAL 54 1 n THR 55 1 n GLU 56 # _entity_src_gen.entity_id 1 _entity_src_gen.pdbx_gene_src_gene ? _entity_src_gen.pdbx_gene_src_scientific_name 'Streptococcus sp. GX7805' _entity_src_gen.plasmid_name ? _entity_src_gen.pdbx_src_id 1 _entity_src_gen.pdbx_beg_seq_num ? _entity_src_gen.pdbx_end_seq_num ? # _struct_ref.id 1 _struct_ref.db_name UNP _struct_ref.db_code SPG1_STRSG _struct_ref.entity_id 1 _struct_ref.pdbx_db_accession P06654 _struct_ref.pdbx_align_begin 1 _struct_ref.pdbx_seq_one_letter_code ;MEKEKKVKYFLRKSAFGLASVSAAFLVGSTVFAVDSPIEDTPIIRNGGELTNLLGNSETTLALRNEESATADLTAAAVAD TVAAAAAENAGAAAWEAAAAADALAKAKADALKEFNKYGVSDYYKNLINNAKTVEGIKDLQAQVVESAKKARISEATDGL SDFLKSQTPAEDTVKSIELAEAKVLANRELDKYGVSDYHKNLINNAKTVEGVKELIDEILAALPKTDTYKLILNGKTLKG ETTTEAVDAATAEKVFKQYANDNGVDGEWTYDDATKTFTVTEKPEVIDASELTPAVTTYKLVINGKTLKGETTTKAVDAE TAEKAFKQYANDNGVDGVWTYDDATKTFTVTEMVTEVPGDAPTEPEKPEASIPLVPLTPATPIAKDDAKKDDTKKEDAKK PEAKKDDAKKAETLPTTGEGSNPFFTAAALAVMAGAGALAVASKRKED ; _struct_ref.pdbx_db_isoform . # _struct_ref_seq.align_id 1 _struct_ref_seq.ref_id 1 _struct_ref_seq.pdbx_PDB_id_code 1PGA _struct_ref_seq.pdbx_strand_id A _struct_ref_seq.seq_align_beg 2 _struct_ref_seq.pdbx_seq_align_beg_ins_code . _struct_ref_seq.seq_align_end 56 _struct_ref_seq.pdbx_seq_align_end_ins_code . _struct_ref_seq.pdbx_db_accession P06654 _struct_ref_seq.db_align_beg 228 _struct_ref_seq.pdbx_db_align_beg_ins_code . _struct_ref_seq.db_align_end 282 _struct_ref_seq.pdbx_db_align_end_ins_code . _struct_ref_seq.pdbx_auth_seq_align_beg 2 _struct_ref_seq.pdbx_auth_seq_align_end 56 # loop_ _chem_comp.formula _chem_comp.formula_weight _chem_comp.id _chem_comp.mon_nstd_flag _chem_comp.name _chem_comp.type _chem_comp.pdbx_synonyms 'C3 H7 N O2' 89.093 ALA y ALANINE 'l-peptide linking' ? 'C4 H8 N2 O3' 132.118 ASN y ASPARAGINE 'l-peptide linking' ? 'C4 H7 N O4' 133.103 ASP y 'ASPARTIC ACID' 'l-peptide linking' ? 'C5 H10 N2 O3' 146.144 GLN y GLUTAMINE 'l-peptide linking' ? 'C5 H9 N O4' 147.129 GLU y 'GLUTAMIC ACID' 'l-peptide linking' ? 'C2 H5 N O2' 75.067 GLY y GLYCINE 'peptide linking' ? 'H2 O' 18.015 HOH . WATER non-polymer ? 'C6 H13 N O2' 131.173 ILE y ISOLEUCINE 'l-peptide linking' ? 'C6 H13 N O2' 131.173 LEU y LEUCINE 'l-peptide linking' ? 'C6 H15 N2 O2 1' 147.195 LYS y LYSINE 'l-peptide linking' ? 'C5 H11 N O2 S' 149.211 MET y METHIONINE 'l-peptide linking' ? 'C9 H11 N O2' 165.189 PHE y PHENYLALANINE 'l-peptide linking' ? 'C4 H9 N O3' 119.119 THR y THREONINE 'l-peptide linking' ? 'C11 H12 N2 O2' 204.225 TRP y TRYPTOPHAN 'l-peptide linking' ? 'C9 H11 N O3' 181.189 TYR y TYROSINE 'l-peptide linking' ? 'C5 H11 N O2' 117.146 VAL y VALINE 'l-peptide linking' ? # _exptl.entry_id 1PGA _exptl.method 'X-RAY DIFFRACTION' # _exptl_crystal.id 1 _exptl_crystal.density_meas . _exptl_crystal.density_Matthews 1.92 _exptl_crystal.density_percent_sol 35.95 _exptl_crystal.description . # _diffrn.id 1 _diffrn.ambient_temp . _diffrn.ambient_temp_details . _diffrn.crystal_id 1 # _diffrn_radiation.diffrn_id 1 _diffrn_radiation.wavelength_id 1 _diffrn_radiation.pdbx_monochromatic_or_laue_m_l . _diffrn_radiation.monochromator . _diffrn_radiation.pdbx_diffrn_protocol . _diffrn_radiation.pdbx_scattering_type x-ray # _diffrn_radiation_wavelength.id 1 _diffrn_radiation_wavelength.wavelength . _diffrn_radiation_wavelength.wt 1 # _refine.entry_id 1PGA _refine.ls_number_reflns_obs 2567 _refine.ls_number_reflns_all . _refine.pdbx_ls_sigma_I 1 _refine.pdbx_ls_sigma_F . _refine.pdbx_data_cutoff_high_absF . _refine.pdbx_data_cutoff_low_absF . _refine.pdbx_data_cutoff_high_rms_absF . _refine.ls_d_res_low 6 _refine.ls_d_res_high 2.07 _refine.ls_percent_reflns_obs . _refine.ls_R_factor_obs 0.17400000000000002 _refine.ls_R_factor_all . _refine.ls_R_factor_R_work . _refine.ls_R_factor_R_free . _refine.ls_R_factor_R_free_error . _refine.ls_R_factor_R_free_error_details . _refine.ls_percent_reflns_R_free . _refine.ls_number_reflns_R_free . _refine.ls_number_parameters . _refine.ls_number_restraints . _refine.occupancy_min . _refine.occupancy_max . _refine.B_iso_mean . _refine.aniso_B[1][1] . _refine.aniso_B[2][2] . _refine.aniso_B[3][3] . _refine.aniso_B[1][2] . _refine.aniso_B[1][3] . _refine.aniso_B[2][3] . _refine.solvent_model_details . _refine.solvent_model_param_ksol . _refine.solvent_model_param_bsol . _refine.pdbx_ls_cross_valid_method . _refine.details . _refine.pdbx_starting_model . _refine.pdbx_method_to_determine_struct . _refine.pdbx_isotropic_thermal_model . _refine.pdbx_stereochemistry_target_values . _refine.pdbx_stereochem_target_val_spec_case . _refine.pdbx_R_Free_selection_details . _refine.pdbx_overall_ESU_R . _refine.pdbx_overall_ESU_R_Free . _refine.overall_SU_ML . _refine.overall_SU_B . _refine.pdbx_refine_id 'X-RAY DIFFRACTION' _refine.pdbx_diffrn_id 1 _refine.pdbx_TLS_residual_ADP_flag . _refine.correlation_coeff_Fo_to_Fc . _refine.correlation_coeff_Fo_to_Fc_free . _refine.pdbx_solvent_vdw_probe_radii . _refine.pdbx_solvent_ion_probe_radii . _refine.pdbx_solvent_shrinkage_radii . _refine.pdbx_overall_phase_error . _refine.overall_SU_R_Cruickshank_DPI . _refine.pdbx_overall_SU_R_free_Cruickshank_DPI . _refine.pdbx_overall_SU_R_Blow_DPI . _refine.pdbx_overall_SU_R_free_Blow_DPI . # _refine_hist.pdbx_refine_id 'X-RAY DIFFRACTION' _refine_hist.cycle_id LAST _refine_hist.pdbx_number_atoms_protein 436 _refine_hist.pdbx_number_atoms_nucleic_acid 0 _refine_hist.pdbx_number_atoms_ligand 0 _refine_hist.number_atoms_solvent 20 _refine_hist.number_atoms_total 456 _refine_hist.d_res_high 2.07 _refine_hist.d_res_low 6 # loop_ _refine_ls_restr.type _refine_ls_restr.dev_ideal _refine_ls_restr.dev_ideal_target _refine_ls_restr.weight _refine_ls_restr.number _refine_ls_restr.pdbx_refine_id _refine_ls_restr.pdbx_restraint_function p_bond_d 0.02 . . . 'X-RAY DIFFRACTION' . p_angle_d 1.97 . . . 'X-RAY DIFFRACTION' . p_angle_deg . . . . 'X-RAY DIFFRACTION' . p_planar_d . . . . 'X-RAY DIFFRACTION' . p_hb_or_metal_coord . . . . 'X-RAY DIFFRACTION' . p_mcbond_it . . . . 'X-RAY DIFFRACTION' . p_mcangle_it . . . . 'X-RAY DIFFRACTION' . p_scbond_it . . . . 'X-RAY DIFFRACTION' . p_scangle_it . . . . 'X-RAY DIFFRACTION' . p_plane_restr . . . . 'X-RAY DIFFRACTION' . p_chiral_restr . . . . 'X-RAY DIFFRACTION' . p_singtor_nbd . . . . 'X-RAY DIFFRACTION' . p_multtor_nbd . . . . 'X-RAY DIFFRACTION' . p_xhyhbond_nbd . . . . 'X-RAY DIFFRACTION' . p_xyhbond_nbd . . . . 'X-RAY DIFFRACTION' . p_planar_tor . . . . 'X-RAY DIFFRACTION' . p_staggered_tor . . . . 'X-RAY DIFFRACTION' . p_orthonormal_tor . . . . 'X-RAY DIFFRACTION' . p_transverse_tor . . . . 'X-RAY DIFFRACTION' . p_special_tor . . . . 'X-RAY DIFFRACTION' . # _struct.entry_id 1PGA _struct.title 'TWO CRYSTAL STRUCTURES OF THE B1 IMMUNOGLOBULIN-BINDING DOMAIN OF STREPTOCOCCAL PROTEIN G AND COMPARISON WITH NMR' _struct.pdbx_descriptor 'PROTEIN G (B1 IGG-BINDING DOMAIN)' # _struct_keywords.entry_id 1PGA _struct_keywords.text 'IMMUNOGLOBULIN BINDING PROTEIN' _struct_keywords.pdbx_keywords 'IMMUNOGLOBULIN BINDING PROTEIN' # loop_ _struct_asym.details _struct_asym.entity_id _struct_asym.id _struct_asym.pdbx_modified _struct_asym.pdbx_blank_PDB_chainid_flag ? 1 A N N ? 2 B N N # _struct_biol.id 1 # _struct_conf.conf_type_id helx_p _struct_conf.id helx_p1 _struct_conf.beg_label_comp_id ALA _struct_conf.beg_label_seq_id 23 _struct_conf.pdbx_beg_PDB_ins_code . _struct_conf.beg_label_asym_id A _struct_conf.beg_label_entity_id 1 _struct_conf.beg_auth_comp_id ALA _struct_conf.beg_auth_seq_id 23 _struct_conf.beg_auth_asym_id A _struct_conf.end_label_comp_id ASP _struct_conf.end_label_seq_id 36 _struct_conf.pdbx_end_PDB_ins_code . _struct_conf.end_label_asym_id A _struct_conf.end_label_entity_id 1 _struct_conf.end_auth_comp_id ASP _struct_conf.end_auth_seq_id 36 _struct_conf.end_auth_asym_id A _struct_conf.pdbx_PDB_helix_class 1 _struct_conf.details ? _struct_conf.pdbx_PDB_helix_length 14 # _struct_conf_type.id HELX_P _struct_conf_type.criteria . _struct_conf_type.reference . # _struct_sheet.id S1 _struct_sheet.type . _struct_sheet.number_strands 4 _struct_sheet.details . # loop_ _struct_sheet_order.sheet_id _struct_sheet_order.range_id_1 _struct_sheet_order.range_id_2 _struct_sheet_order.offset _struct_sheet_order.sense S1 1 2 . anti-parallel S1 2 3 . parallel S1 3 4 . anti-parallel # loop_ _struct_sheet_range.sheet_id _struct_sheet_range.id _struct_sheet_range.beg_label_comp_id _struct_sheet_range.beg_label_seq_id _struct_sheet_range.pdbx_beg_PDB_ins_code _struct_sheet_range.beg_label_asym_id _struct_sheet_range.beg_label_entity_id _struct_sheet_range.beg_auth_comp_id _struct_sheet_range.beg_auth_seq_id _struct_sheet_range.beg_auth_asym_id _struct_sheet_range.end_label_comp_id _struct_sheet_range.end_label_seq_id _struct_sheet_range.pdbx_end_PDB_ins_code _struct_sheet_range.end_label_asym_id _struct_sheet_range.end_label_entity_id _struct_sheet_range.end_auth_comp_id _struct_sheet_range.end_auth_seq_id _struct_sheet_range.end_auth_asym_id _struct_sheet_range.symmetry S1 1 MET 1 . A 1 MET 1 A GLY 9 . A 1 GLY 9 A ? S1 2 LEU 12 . A 1 LEU 12 A ALA 20 . A 1 ALA 20 A ? S1 3 GLU 42 . A 1 GLU 42 A ASP 46 . A 1 ASP 46 A ? # _database_PDB_matrix.entry_id 1PGA _database_PDB_matrix.origx[1][1] 1 _database_PDB_matrix.origx[1][2] 0 _database_PDB_matrix.origx[1][3] 0 _database_PDB_matrix.origx[2][1] 0 _database_PDB_matrix.origx[2][2] 1 _database_PDB_matrix.origx[2][3] 0 _database_PDB_matrix.origx[3][1] 0 _database_PDB_matrix.origx[3][2] 0 _database_PDB_matrix.origx[3][3] 1 _database_PDB_matrix.origx_vector[1] 0 _database_PDB_matrix.origx_vector[2] 0 _database_PDB_matrix.origx_vector[3] 0 # _atom_sites.entry_id 1PGA _atom_sites.fract_transf_matrix[1][1] 0.026999 _atom_sites.fract_transf_matrix[1][2] 0 _atom_sites.fract_transf_matrix[1][3] 0 _atom_sites.fract_transf_matrix[2][1] 0 _atom_sites.fract_transf_matrix[2][2] 0.039866 _atom_sites.fract_transf_matrix[2][3] 0 _atom_sites.fract_transf_matrix[3][1] 0 _atom_sites.fract_transf_matrix[3][2] 0 _atom_sites.fract_transf_matrix[3][3] 0.019502 _atom_sites.fract_transf_vector[1] 0 _atom_sites.fract_transf_vector[2] 0 _atom_sites.fract_transf_vector[3] 0 # loop_ _atom_type.symbol C N O S # loop_ _atom_site.group_PDB _atom_site.id _atom_site.type_symbol _atom_site.label_atom_id _atom_site.label_comp_id _atom_site.label_seq_id _atom_site.label_alt_id _atom_site.pdbx_PDB_ins_code _atom_site.label_asym_id _atom_site.label_entity_id _atom_site.Cartn_x _atom_site.Cartn_y _atom_site.Cartn_z _atom_site.occupancy _atom_site.B_iso_or_equiv _atom_site.pdbx_formal_charge _atom_site.auth_atom_id _atom_site.auth_comp_id _atom_site.auth_seq_id _atom_site.auth_asym_id _atom_site.pdbx_PDB_model_num ATOM 1 N N MET 1 . . A 1 26.778 34.213 35.88 1 14.61 ? N MET 1 A 1 ATOM 2 C CA MET 1 . . A 1 26.659 32.769 36.242 1 16.66 ? CA MET 1 A 1 ATOM 3 C C MET 1 . . A 1 27.468 31.927 35.268 1 16.16 ? C MET 1 A 1 ATOM 4 O O MET 1 . . A 1 27.699 32.342 34.11 1 15.79 ? O MET 1 A 1 ATOM 5 C CB MET 1 . . A 1 25.202 32.296 36.219 1 15.87 ? CB MET 1 A 1 ATOM 6 C CG MET 1 . . A 1 24.345 32.901 37.319 1 18.67 ? CG MET 1 A 1 ATOM 7 S SD MET 1 . . A 1 22.647 32.419 37.205 1 18.22 ? SD MET 1 A 1 ATOM 8 C CE MET 1 . . A 1 22.101 32.51 39.04 1 18.66 ? CE MET 1 A 1 ATOM 9 N N THR 2 . . A 1 27.942 30.785 35.765 1 12.62 ? N THR 2 A 1 ATOM 10 C CA THR 2 . . A 1 28.716 29.848 34.951 1 13.11 ? CA THR 2 A 1 ATOM 11 C C THR 2 . . A 1 27.81 28.681 34.5 1 12.17 ? C THR 2 A 1 ATOM 12 O O THR 2 . . A 1 27.19 28.014 35.349 1 11.81 ? O THR 2 A 1 ATOM 13 C CB THR 2 . . A 1 29.874 29.309 35.74 1 11.99 ? CB THR 2 A 1 ATOM 14 O OG1 THR 2 . . A 1 30.69 30.402 36.16 1 14.02 ? OG1 THR 2 A 1 ATOM 15 C CG2 THR 2 . . A 1 30.703 28.38 34.901 1 12.76 ? CG2 THR 2 A 1 ATOM 16 N N TYR 3 . . A 1 27.727 28.474 33.178 1 10.5 ? N TYR 3 A 1 ATOM 17 C CA TYR 3 . . A 1 26.925 27.439 32.581 1 8.87 ? CA TYR 3 A 1 ATOM 18 C C TYR 3 . . A 1 27.786 26.384 31.926 1 10.84 ? C TYR 3 A 1 ATOM 19 O O TYR 3 . . A 1 28.925 26.623 31.562 1 9 ? O TYR 3 A 1 ATOM 20 C CB TYR 3 . . A 1 25.98 28.003 31.552 1 9.75 ? CB TYR 3 A 1 ATOM 21 C CG TYR 3 . . A 1 25.043 29.056 32.084 1 9.86 ? CG TYR 3 A 1 ATOM 22 C CD1 TYR 3 . . A 1 25.494 30.368 32.275 1 9.28 ? CD1 TYR 3 A 1 ATOM 23 C CD2 TYR 3 . . A 1 23.704 28.754 32.362 1 8.58 ? CD2 TYR 3 A 1 ATOM 24 C CE1 TYR 3 . . A 1 24.649 31.353 32.728 1 10.76 ? CE1 TYR 3 A 1 ATOM 25 C CE2 TYR 3 . . A 1 22.841 29.745 32.816 1 12.25 ? CE2 TYR 3 A 1 ATOM 26 C CZ TYR 3 . . A 1 23.334 31.057 32.992 1 9.45 ? CZ TYR 3 A 1 ATOM 27 O OH TYR 3 . . A 1 22.507 32.07 33.389 1 10.01 ? OH TYR 3 A 1 ATOM 28 N N LYS 4 . . A 1 27.209 25.188 31.822 1 9.35 ? N LYS 4 A 1 ATOM 29 C CA LYS 4 . . A 1 27.88 24.053 31.245 1 12.62 ? CA LYS 4 A 1 ATOM 30 C C LYS 4 . . A 1 27.146 23.549 30.005 1 10.41 ? C LYS 4 A 1 ATOM 31 O O LYS 4 . . A 1 25.927 23.642 29.883 1 8.07 ? O LYS 4 A 1 ATOM 32 C CB LYS 4 . . A 1 27.98 22.919 32.276 1 16.64 ? CB LYS 4 A 1 ATOM 33 C CG LYS 4 . . A 1 28.614 21.682 31.687 1 23.52 ? CG LYS 4 A 1 ATOM 34 C CD LYS 4 . . A 1 29.133 20.761 32.75 1 26.11 ? CD LYS 4 A 1 ATOM 35 C CE LYS 4 . . A 1 28.104 19.671 33.082 1 32.58 ? CE LYS 4 A 1 ATOM 36 N NZ LYS 4 . . A 1 28.622 18.689 34.151 1 33.4 ? NZ LYS 4 A 1 ATOM 37 N N LEU 5 . . A 1 27.906 23.017 29.076 1 8.27 ? N LEU 5 A 1 ATOM 38 C CA LEU 5 . . A 1 27.287 22.492 27.893 1 5.95 ? CA LEU 5 A 1 ATOM 39 C C LEU 5 . . A 1 27.787 21.089 27.755 1 6.29 ? C LEU 5 A 1 ATOM 40 O O LEU 5 . . A 1 28.98 20.881 27.827 1 5.25 ? O LEU 5 A 1 ATOM 41 C CB LEU 5 . . A 1 27.718 23.274 26.662 1 5.32 ? CB LEU 5 A 1 ATOM 42 C CG LEU 5 . . A 1 27.273 22.663 25.316 1 3.5 ? CG LEU 5 A 1 ATOM 43 C CD1 LEU 5 . . A 1 25.786 22.592 25.165 1 2.85 ? CD1 LEU 5 A 1 ATOM 44 C CD2 LEU 5 . . A 1 27.883 23.37 24.177 1 2.99 ? CD2 LEU 5 A 1 ATOM 45 N N ILE 6 . . A 1 26.872 20.127 27.677 1 4.84 ? N ILE 6 A 1 ATOM 46 C CA ILE 6 . . A 1 27.234 18.718 27.43 1 6.82 ? CA ILE 6 A 1 ATOM 47 C C ILE 6 . . A 1 26.857 18.445 25.938 1 6.98 ? C ILE 6 A 1 ATOM 48 O O ILE 6 . . A 1 25.684 18.61 25.488 1 5.7 ? O ILE 6 A 1 ATOM 49 C CB ILE 6 . . A 1 26.539 17.774 28.431 1 7.7 ? CB ILE 6 A 1 ATOM 50 C CG1 ILE 6 . . A 1 26.929 18.189 29.827 1 8.62 ? CG1 ILE 6 A 1 ATOM 51 C CG2 ILE 6 . . A 1 26.965 16.283 28.223 1 8.79 ? CG2 ILE 6 A 1 ATOM 52 C CD1 ILE 6 . . A 1 26.27 17.302 30.804 1 10.87 ? CD1 ILE 6 A 1 ATOM 53 N N LEU 7 . . A 1 27.883 18.141 25.16 1 6.28 ? N LEU 7 A 1 ATOM 54 C CA LEU 7 . . A 1 27.753 17.891 23.727 1 6.59 ? CA LEU 7 A 1 ATOM 55 C C LEU 7 . . A 1 27.76 16.412 23.441 1 6.58 ? C LEU 7 A 1 ATOM 56 O O LEU 7 . . A 1 28.779 15.768 23.693 1 6.52 ? O LEU 7 A 1 ATOM 57 C CB LEU 7 . . A 1 28.948 18.512 22.941 1 6.2 ? CB LEU 7 A 1 ATOM 58 C CG LEU 7 . . A 1 29.329 19.998 23.037 1 7.38 ? CG LEU 7 A 1 ATOM 59 C CD1 LEU 7 . . A 1 30.665 20.164 23.746 1 5.51 ? CD1 LEU 7 A 1 ATOM 60 C CD2 LEU 7 . . A 1 29.401 20.599 21.67 1 5.66 ? CD2 LEU 7 A 1 ATOM 61 N N ASN 8 . . A 1 26.656 15.886 22.895 1 7.07 ? N ASN 8 A 1 ATOM 62 C CA ASN 8 . . A 1 26.607 14.472 22.512 1 8.36 ? CA ASN 8 A 1 ATOM 63 C C ASN 8 . . A 1 26.394 14.448 21.001 1 6.87 ? C ASN 8 A 1 ATOM 64 O O ASN 8 . . A 1 25.32 14.17 20.496 1 4.58 ? O ASN 8 A 1 ATOM 65 C CB ASN 8 . . A 1 25.509 13.703 23.253 1 11.84 ? CB ASN 8 A 1 ATOM 66 C CG ASN 8 . . A 1 25.427 12.198 22.812 1 17.44 ? CG ASN 8 A 1 ATOM 67 O OD1 ASN 8 . . A 1 26.442 11.493 22.723 1 17.86 ? OD1 ASN 8 A 1 ATOM 68 N ND2 ASN 8 . . A 1 24.216 11.74 22.47 1 19.85 ? ND2 ASN 8 A 1 ATOM 69 N N GLY 9 . . A 1 27.39 14.85 20.248 1 6.96 ? N GLY 9 A 1 ATOM 70 C CA GLY 9 . . A 1 27.19 14.807 18.805 1 6.92 ? CA GLY 9 A 1 ATOM 71 C C GLY 9 . . A 1 27.687 13.461 18.292 1 8.02 ? C GLY 9 A 1 ATOM 72 O O GLY 9 . . A 1 28.202 12.631 19.096 1 7.55 ? O GLY 9 A 1 ATOM 73 N N LYS 10 . . A 1 27.644 13.275 16.967 1 7.38 ? N LYS 10 A 1 ATOM 74 C CA LYS 10 . . A 1 28.097 12.053 16.383 1 7.81 ? CA LYS 10 A 1 ATOM 75 C C LYS 10 . . A 1 29.608 12.016 16.332 1 8 ? C LYS 10 A 1 ATOM 76 O O LYS 10 . . A 1 30.227 10.985 16.633 1 5.03 ? O LYS 10 A 1 ATOM 77 C CB LYS 10 . . A 1 27.505 11.913 15.016 1 11.98 ? CB LYS 10 A 1 ATOM 78 C CG LYS 10 . . A 1 26.053 11.53 15.078 1 16.38 ? CG LYS 10 A 1 ATOM 79 C CD LYS 10 . . A 1 25.221 12.127 13.918 1 24.2 ? CD LYS 10 A 1 ATOM 80 C CE LYS 10 . . A 1 25.741 11.707 12.492 1 27.12 ? CE LYS 10 A 1 ATOM 81 N NZ LYS 10 . . A 1 24.966 12.355 11.327 1 27.49 ? NZ LYS 10 A 1 ATOM 82 N N THR 11 . . A 1 30.199 13.192 16.095 1 7.5 ? N THR 11 A 1 ATOM 83 C CA THR 11 . . A 1 31.651 13.369 15.973 1 8.2 ? CA THR 11 A 1 ATOM 84 C C THR 11 . . A 1 32.334 13.991 17.218 1 7.89 ? C THR 11 A 1 ATOM 85 O O THR 11 . . A 1 33.42 13.607 17.586 1 7.61 ? O THR 11 A 1 ATOM 86 C CB THR 11 . . A 1 31.956 14.339 14.801 1 9.35 ? CB THR 11 A 1 ATOM 87 O OG1 THR 11 . . A 1 31.318 13.897 13.603 1 10.85 ? OG1 THR 11 A 1 ATOM 88 C CG2 THR 11 . . A 1 33.421 14.517 14.602 1 12.32 ? CG2 THR 11 A 1 ATOM 89 N N LEU 12 . . A 1 31.689 14.98 17.82 1 8.58 ? N LEU 12 A 1 ATOM 90 C CA LEU 12 . . A 1 32.24 15.708 18.937 1 7.27 ? CA LEU 12 A 1 ATOM 91 C C LEU 12 . . A 1 31.473 15.439 20.241 1 7.67 ? C LEU 12 A 1 ATOM 92 O O LEU 12 . . A 1 30.249 15.645 20.358 1 7.27 ? O LEU 12 A 1 ATOM 93 C CB LEU 12 . . A 1 32.162 17.199 18.564 1 8.71 ? CB LEU 12 A 1 ATOM 94 C CG LEU 12 . . A 1 33.156 18.3 18.949 1 10.48 ? CG LEU 12 A 1 ATOM 95 C CD1 LEU 12 . . A 1 32.341 19.601 19.228 1 9.21 ? CD1 LEU 12 A 1 ATOM 96 C CD2 LEU 12 . . A 1 34.036 17.907 20.136 1 8.42 ? CD2 LEU 12 A 1 ATOM 97 N N LYS 13 . . A 1 32.202 15.087 21.265 1 5.43 ? N LYS 13 A 1 ATOM 98 C CA LYS 13 . . A 1 31.559 14.806 22.513 1 7.07 ? CA LYS 13 A 1 ATOM 99 C C LYS 13 . . A 1 32.382 15.429 23.592 1 7.64 ? C LYS 13 A 1 ATOM 100 O O LYS 13 . . A 1 33.586 15.394 23.538 1 6.64 ? O LYS 13 A 1 ATOM 101 C CB LYS 13 . . A 1 31.508 13.303 22.723 1 8.04 ? CB LYS 13 A 1 ATOM 102 C CG LYS 13 . . A 1 30.511 12.591 21.829 1 9.13 ? CG LYS 13 A 1 ATOM 103 C CD LYS 13 . . A 1 30.582 11.08 22.038 1 9.99 ? CD LYS 13 A 1 ATOM 104 C CE LYS 13 . . A 1 29.51 10.37 21.214 1 9.64 ? CE LYS 13 A 1 ATOM 105 N NZ LYS 13 . . A 1 29.903 10.422 19.84 1 9.79 ? NZ LYS 13 A 1 ATOM 106 N N GLY 14 . . A 1 31.742 16.049 24.564 1 8.08 ? N GLY 14 A 1 ATOM 107 C CA GLY 14 . . A 1 32.551 16.607 25.608 1 10.91 ? CA GLY 14 A 1 ATOM 108 C C GLY 14 . . A 1 31.784 17.507 26.519 1 13.82 ? C GLY 14 A 1 ATOM 109 O O GLY 14 . . A 1 30.54 17.459 26.526 1 12.43 ? O GLY 14 A 1 ATOM 110 N N GLU 15 . . A 1 32.511 18.353 27.246 1 12.18 ? N GLU 15 A 1 ATOM 111 C CA GLU 15 . . A 1 31.885 19.251 28.169 1 13.37 ? CA GLU 15 A 1 ATOM 112 C C GLU 15 . . A 1 32.675 20.541 28.212 1 13.44 ? C GLU 15 A 1 ATOM 113 O O GLU 15 . . A 1 33.918 20.512 28.139 1 11.68 ? O GLU 15 A 1 ATOM 114 C CB GLU 15 . . A 1 31.955 18.585 29.514 1 16.38 ? CB GLU 15 A 1 ATOM 115 C CG GLU 15 . . A 1 31.16 19.175 30.617 1 20.75 ? CG GLU 15 A 1 ATOM 116 C CD GLU 15 . . A 1 30.988 18.128 31.732 1 22.61 ? CD GLU 15 A 1 ATOM 117 O OE1 GLU 15 . . A 1 30.231 17.132 31.558 1 24.56 ? OE1 GLU 15 A 1 ATOM 118 O OE2 GLU 15 . . A 1 31.675 18.255 32.749 1 22.88 ? OE2 GLU 15 A 1 ATOM 119 N N THR 16 . . A 1 31.962 21.662 28.166 1 10.94 ? N THR 16 A 1 ATOM 120 C CA THR 16 . . A 1 32.59 22.952 28.314 1 12.35 ? CA THR 16 A 1 ATOM 121 C C THR 16 . . A 1 31.657 23.748 29.154 1 11.69 ? C THR 16 A 1 ATOM 122 O O THR 16 . . A 1 30.56 23.313 29.424 1 9.43 ? O THR 16 A 1 ATOM 123 C CB THR 16 . . A 1 32.843 23.745 27.02 1 13.36 ? CB THR 16 A 1 ATOM 124 O OG1 THR 16 . . A 1 31.691 23.719 26.139 1 16.26 ? OG1 THR 16 A 1 ATOM 125 C CG2 THR 16 . . A 1 34.01 23.231 26.342 1 20.68 ? CG2 THR 16 A 1 ATOM 126 N N THR 17 . . A 1 32.102 24.933 29.549 1 12.87 ? N THR 17 A 1 ATOM 127 C CA THR 17 . . A 1 31.337 25.872 30.369 1 13.13 ? CA THR 17 A 1 ATOM 128 C C THR 17 . . A 1 31.442 27.293 29.794 1 15.23 ? C THR 17 A 1 ATOM 129 O O THR 17 . . A 1 32.28 27.575 28.937 1 12.64 ? O THR 17 A 1 ATOM 130 C CB THR 17 . . A 1 31.906 25.957 31.777 1 13.66 ? CB THR 17 A 1 ATOM 131 O OG1 THR 17 . . A 1 33.175 26.606 31.73 1 12.04 ? OG1 THR 17 A 1 ATOM 132 C CG2 THR 17 . . A 1 32.089 24.59 32.337 1 12.62 ? CG2 THR 17 A 1 ATOM 133 N N THR 18 . . A 1 30.56 28.182 30.238 1 13.46 ? N THR 18 A 1 ATOM 134 C CA THR 18 . . A 1 30.648 29.569 29.782 1 16.1 ? CA THR 18 A 1 ATOM 135 C C THR 18 . . A 1 30.183 30.439 30.924 1 15.95 ? C THR 18 A 1 ATOM 136 O O THR 18 . . A 1 29.659 29.918 31.883 1 16 ? O THR 18 A 1 ATOM 137 C CB THR 18 . . A 1 29.809 29.875 28.486 1 15.44 ? CB THR 18 A 1 ATOM 138 O OG1 THR 18 . . A 1 30.308 31.072 27.882 1 14.31 ? OG1 THR 18 A 1 ATOM 139 C CG2 THR 18 . . A 1 28.342 30.07 28.789 1 15.16 ? CG2 THR 18 A 1 ATOM 140 N N GLU 19 . . A 1 30.512 31.719 30.863 1 14.78 ? N GLU 19 A 1 ATOM 141 C CA GLU 19 . . A 1 30.112 32.696 31.87 1 18.12 ? CA GLU 19 A 1 ATOM 142 C C GLU 19 . . A 1 29.09 33.566 31.129 1 14.65 ? C GLU 19 A 1 ATOM 143 O O GLU 19 . . A 1 29.308 33.925 29.998 1 16.84 ? O GLU 19 A 1 ATOM 144 C CB GLU 19 . . A 1 31.332 33.552 32.303 1 22.39 ? CB GLU 19 A 1 ATOM 145 C CG GLU 19 . . A 1 31.413 33.99 33.814 1 28.69 ? CG GLU 19 A 1 ATOM 146 C CD GLU 19 . . A 1 30.348 35.085 34.267 1 35.12 ? CD GLU 19 A 1 ATOM 147 O OE1 GLU 19 . . A 1 29.864 35.904 33.419 1 35.81 ? OE1 GLU 19 A 1 ATOM 148 O OE2 GLU 19 . . A 1 30.01 35.143 35.495 1 33.84 ? OE2 GLU 19 A 1 ATOM 149 N N ALA 20 . . A 1 27.93 33.807 31.698 1 11.79 ? N ALA 20 A 1 ATOM 150 C CA ALA 20 . . A 1 26.954 34.653 31.011 1 11.11 ? CA ALA 20 A 1 ATOM 151 C C ALA 20 . . A 1 25.998 35.271 32.023 1 11.25 ? C ALA 20 A 1 ATOM 152 O O ALA 20 . . A 1 25.861 34.745 33.095 1 10.25 ? O ALA 20 A 1 ATOM 153 C CB ALA 20 . . A 1 26.175 33.859 29.917 1 10.3 ? CB ALA 20 A 1 ATOM 154 N N VAL 21 . . A 1 25.406 36.414 31.687 1 11.64 ? N VAL 21 A 1 ATOM 155 C CA VAL 21 . . A 1 24.428 37.125 32.548 1 13.5 ? CA VAL 21 A 1 ATOM 156 C C VAL 21 . . A 1 23.176 36.342 32.872 1 13.35 ? C VAL 21 A 1 ATOM 157 O O VAL 21 . . A 1 22.648 36.441 33.968 1 13.8 ? O VAL 21 A 1 ATOM 158 C CB VAL 21 . . A 1 23.894 38.488 31.924 1 15 ? CB VAL 21 A 1 ATOM 159 C CG1 VAL 21 . . A 1 24.715 39.622 32.402 1 13.17 ? CG1 VAL 21 A 1 ATOM 160 C CG2 VAL 21 . . A 1 23.842 38.429 30.361 1 13.88 ? CG2 VAL 21 A 1 ATOM 161 N N ASP 22 . . A 1 22.687 35.605 31.888 1 12.32 ? N ASP 22 A 1 ATOM 162 C CA ASP 22 . . A 1 21.526 34.808 32.082 1 10.39 ? CA ASP 22 A 1 ATOM 163 C C ASP 22 . . A 1 21.599 33.656 31.128 1 10.5 ? C ASP 22 A 1 ATOM 164 O O ASP 22 . . A 1 22.473 33.619 30.238 1 9.88 ? O ASP 22 A 1 ATOM 165 C CB ASP 22 . . A 1 20.243 35.635 31.899 1 11.05 ? CB ASP 22 A 1 ATOM 166 C CG ASP 22 . . A 1 20.069 36.16 30.52 1 12.87 ? CG ASP 22 A 1 ATOM 167 O OD1 ASP 22 . . A 1 20.821 35.774 29.607 1 16.26 ? OD1 ASP 22 A 1 ATOM 168 O OD2 ASP 22 . . A 1 19.146 36.972 30.319 1 16.47 ? OD2 ASP 22 A 1 ATOM 169 N N ALA 23 . . A 1 20.639 32.74 31.269 1 8.81 ? N ALA 23 A 1 ATOM 170 C CA ALA 23 . . A 1 20.561 31.551 30.43 1 6.96 ? CA ALA 23 A 1 ATOM 171 C C ALA 23 . . A 1 20.321 31.844 28.931 1 5.92 ? C ALA 23 A 1 ATOM 172 O O ALA 23 . . A 1 20.824 31.129 28.069 1 8.19 ? O ALA 23 A 1 ATOM 173 C CB ALA 23 . . A 1 19.503 30.664 30.975 1 6.19 ? CB ALA 23 A 1 ATOM 174 N N ALA 24 . . A 1 19.543 32.88 28.616 1 4.63 ? N ALA 24 A 1 ATOM 175 C CA ALA 24 . . A 1 19.237 33.239 27.218 1 5.79 ? CA ALA 24 A 1 ATOM 176 C C ALA 24 . . A 1 20.49 33.638 26.483 1 6.14 ? C ALA 24 A 1 ATOM 177 O O ALA 24 . . A 1 20.643 33.37 25.31 1 8.27 ? O ALA 24 A 1 ATOM 178 C CB ALA 24 . . A 1 18.162 34.389 27.146 1 5.79 ? CB ALA 24 A 1 ATOM 179 N N THR 25 . . A 1 21.411 34.253 27.198 1 7.31 ? N THR 25 A 1 ATOM 180 C CA THR 25 . . A 1 22.642 34.663 26.595 1 7.61 ? CA THR 25 A 1 ATOM 181 C C THR 25 . . A 1 23.567 33.44 26.482 1 8.29 ? C THR 25 A 1 ATOM 182 O O THR 25 . . A 1 24.19 33.275 25.431 1 7.36 ? O THR 25 A 1 ATOM 183 C CB THR 25 . . A 1 23.295 35.861 27.358 1 9.87 ? CB THR 25 A 1 ATOM 184 O OG1 THR 25 . . A 1 22.376 36.945 27.421 1 15.99 ? OG1 THR 25 A 1 ATOM 185 C CG2 THR 25 . . A 1 24.436 36.418 26.612 1 7.83 ? CG2 THR 25 A 1 ATOM 186 N N ALA 26 . . A 1 23.632 32.57 27.51 1 6.72 ? N ALA 26 A 1 ATOM 187 C CA ALA 26 . . A 1 24.499 31.366 27.438 1 9.64 ? CA ALA 26 A 1 ATOM 188 C C ALA 26 . . A 1 24.004 30.444 26.304 1 10.01 ? C ALA 26 A 1 ATOM 189 O O ALA 26 . . A 1 24.795 29.892 25.55 1 10.49 ? O ALA 26 A 1 ATOM 190 C CB ALA 26 . . A 1 24.554 30.606 28.803 1 6.87 ? CB ALA 26 A 1 ATOM 191 N N GLU 27 . . A 1 22.691 30.378 26.13 1 11.53 ? N GLU 27 A 1 ATOM 192 C CA GLU 27 . . A 1 22.101 29.59 25.062 1 13.51 ? CA GLU 27 A 1 ATOM 193 C C GLU 27 . . A 1 22.566 30.053 23.656 1 13.78 ? C GLU 27 A 1 ATOM 194 O O GLU 27 . . A 1 22.766 29.254 22.743 1 12.47 ? O GLU 27 A 1 ATOM 195 C CB GLU 27 . . A 1 20.587 29.689 25.128 1 15.82 ? CB GLU 27 A 1 ATOM 196 C CG GLU 27 . . A 1 19.983 28.615 24.307 1 21.36 ? CG GLU 27 A 1 ATOM 197 C CD GLU 27 . . A 1 18.724 29.052 23.663 1 23.07 ? CD GLU 27 A 1 ATOM 198 O OE1 GLU 27 . . A 1 17.994 29.851 24.306 1 25.94 ? OE1 GLU 27 A 1 ATOM 199 O OE2 GLU 27 . . A 1 18.462 28.615 22.521 1 23.21 ? OE2 GLU 27 A 1 ATOM 200 N N LYS 28 . . A 1 22.706 31.36 23.469 1 15.31 ? N LYS 28 A 1 ATOM 201 C CA LYS 28 . . A 1 23.18 31.932 22.177 1 13.12 ? CA LYS 28 A 1 ATOM 202 C C LYS 28 . . A 1 24.673 31.606 21.915 1 9.68 ? C LYS 28 A 1 ATOM 203 O O LYS 28 . . A 1 25.086 31.328 20.783 1 8.78 ? O LYS 28 A 1 ATOM 204 C CB LYS 28 . . A 1 23.016 33.469 22.176 1 14.23 ? CB LYS 28 A 1 ATOM 205 C CG LYS 28 . . A 1 21.731 34.012 21.531 1 17.45 ? CG LYS 28 A 1 ATOM 206 C CD LYS 28 . . A 1 20.541 34.029 22.467 1 18.36 ? CD LYS 28 A 1 ATOM 207 C CE LYS 28 . . A 1 19.944 32.644 22.755 1 18.63 ? CE LYS 28 A 1 ATOM 208 N NZ LYS 28 . . A 1 18.765 32.791 23.728 1 17.32 ? NZ LYS 28 A 1 ATOM 209 N N VAL 29 . . A 1 25.471 31.76 22.968 1 8.13 ? N VAL 29 A 1 ATOM 210 C CA VAL 29 . . A 1 26.885 31.515 22.924 1 7.52 ? CA VAL 29 A 1 ATOM 211 C C VAL 29 . . A 1 27.147 30.039 22.603 1 6.4 ? C VAL 29 A 1 ATOM 212 O O VAL 29 . . A 1 27.99 29.702 21.779 1 6.66 ? O VAL 29 A 1 ATOM 213 C CB VAL 29 . . A 1 27.486 31.891 24.303 1 7.57 ? CB VAL 29 A 1 ATOM 214 C CG1 VAL 29 . . A 1 28.899 31.37 24.409 1 7.89 ? CG1 VAL 29 A 1 ATOM 215 C CG2 VAL 29 . . A 1 27.458 33.433 24.518 1 6.16 ? CG2 VAL 29 A 1 ATOM 216 N N PHE 30 . . A 1 26.469 29.154 23.332 1 7.49 ? N PHE 30 A 1 ATOM 217 C CA PHE 30 . . A 1 26.606 27.707 23.121 1 7.01 ? CA PHE 30 A 1 ATOM 218 C C PHE 30 . . A 1 26.136 27.212 21.756 1 7.21 ? C PHE 30 A 1 ATOM 219 O O PHE 30 . . A 1 26.792 26.404 21.128 1 6.86 ? O PHE 30 A 1 ATOM 220 C CB PHE 30 . . A 1 25.893 26.96 24.228 1 7 ? CB PHE 30 A 1 ATOM 221 C CG PHE 30 . . A 1 26.665 26.936 25.514 1 6.05 ? CG PHE 30 A 1 ATOM 222 C CD1 PHE 30 . . A 1 28.066 26.954 25.508 1 4.97 ? CD1 PHE 30 A 1 ATOM 223 C CD2 PHE 30 . . A 1 26.001 26.842 26.735 1 4.7 ? CD2 PHE 30 A 1 ATOM 224 C CE1 PHE 30 . . A 1 28.786 26.873 26.704 1 3.77 ? CE1 PHE 30 A 1 ATOM 225 C CE2 PHE 30 . . A 1 26.724 26.763 27.921 1 4.13 ? CE2 PHE 30 A 1 ATOM 226 C CZ PHE 30 . . A 1 28.118 26.78 27.893 1 2.96 ? CZ PHE 30 A 1 ATOM 227 N N LYS 31 . . A 1 25.007 27.737 21.289 1 9.22 ? N LYS 31 A 1 ATOM 228 C CA LYS 31 . . A 1 24.465 27.362 20.003 1 9.74 ? CA LYS 31 A 1 ATOM 229 C C LYS 31 . . A 1 25.468 27.769 18.973 1 10.79 ? C LYS 31 A 1 ATOM 230 O O LYS 31 . . A 1 25.726 27.029 18.067 1 11.32 ? O LYS 31 A 1 ATOM 231 C CB LYS 31 . . A 1 23.164 28.08 19.739 1 10.71 ? CB LYS 31 A 1 ATOM 232 C CG LYS 31 . . A 1 21.959 27.448 20.394 1 15 ? CG LYS 31 A 1 ATOM 233 C CD LYS 31 . . A 1 21.142 26.655 19.377 1 18.28 ? CD LYS 31 A 1 ATOM 234 C CE LYS 31 . . A 1 19.63 26.666 19.692 1 20.79 ? CE LYS 31 A 1 ATOM 235 N NZ LYS 31 . . A 1 19.282 26.112 21.023 1 19.71 ? NZ LYS 31 A 1 ATOM 236 N N GLN 32 . . A 1 26.018 28.963 19.088 1 9.07 ? N GLN 32 A 1 ATOM 237 C CA GLN 32 . . A 1 27.009 29.365 18.127 1 10.35 ? CA GLN 32 A 1 ATOM 238 C C GLN 32 . . A 1 28.242 28.433 18.223 1 9.02 ? C GLN 32 A 1 ATOM 239 O O GLN 32 . . A 1 28.852 28.088 17.218 1 8.6 ? O GLN 32 A 1 ATOM 240 C CB GLN 32 . . A 1 27.401 30.823 18.374 1 11.61 ? CB GLN 32 A 1 ATOM 241 C CG GLN 32 . . A 1 28.527 31.312 17.476 1 11.88 ? CG GLN 32 A 1 ATOM 242 C CD GLN 32 . . A 1 28.791 32.813 17.645 1 13.83 ? CD GLN 32 A 1 ATOM 243 O OE1 GLN 32 . . A 1 28.586 33.364 18.726 1 15.61 ? OE1 GLN 32 A 1 ATOM 244 N NE2 GLN 32 . . A 1 29.172 33.478 16.571 1 12.31 ? NE2 GLN 32 A 1 ATOM 245 N N TYR 33 . . A 1 28.656 28.118 19.451 1 8.39 ? N TYR 33 A 1 ATOM 246 C CA TYR 33 . . A 1 29.773 27.206 19.679 1 6.4 ? CA TYR 33 A 1 ATOM 247 C C TYR 33 . . A 1 29.509 25.862 18.941 1 5.87 ? C TYR 33 A 1 ATOM 248 O O TYR 33 . . A 1 30.32 25.372 18.149 1 4.8 ? O TYR 33 A 1 ATOM 249 C CB TYR 33 . . A 1 29.946 27 21.178 1 6.67 ? CB TYR 33 A 1 ATOM 250 C CG TYR 33 . . A 1 31.015 25.993 21.502 1 6.95 ? CG TYR 33 A 1 ATOM 251 C CD1 TYR 33 . . A 1 32.355 26.338 21.387 1 7.21 ? CD1 TYR 33 A 1 ATOM 252 C CD2 TYR 33 . . A 1 30.689 24.686 21.899 1 6.38 ? CD2 TYR 33 A 1 ATOM 253 C CE1 TYR 33 . . A 1 33.374 25.417 21.669 1 9.67 ? CE1 TYR 33 A 1 ATOM 254 C CE2 TYR 33 . . A 1 31.674 23.754 22.177 1 6.66 ? CE2 TYR 33 A 1 ATOM 255 C CZ TYR 33 . . A 1 33.027 24.125 22.072 1 8.46 ? CZ TYR 33 A 1 ATOM 256 O OH TYR 33 . . A 1 34.039 23.263 22.408 1 9.4 ? OH TYR 33 A 1 ATOM 257 N N ALA 34 . . A 1 28.338 25.291 19.178 1 7.5 ? N ALA 34 A 1 ATOM 258 C CA ALA 34 . . A 1 27.92 24.046 18.545 1 8.91 ? CA ALA 34 A 1 ATOM 259 C C ALA 34 . . A 1 27.949 24.186 17.057 1 10.19 ? C ALA 34 A 1 ATOM 260 O O ALA 34 . . A 1 28.45 23.338 16.372 1 9.37 ? O ALA 34 A 1 ATOM 261 C CB ALA 34 . . A 1 26.496 23.71 18.955 1 7.87 ? CB ALA 34 A 1 ATOM 262 N N ASN 35 . . A 1 27.384 25.279 16.574 1 11.9 ? N ASN 35 A 1 ATOM 263 C CA ASN 35 . . A 1 27.274 25.513 15.161 1 14.15 ? CA ASN 35 A 1 ATOM 264 C C ASN 35 . . A 1 28.633 25.557 14.477 1 13.33 ? C ASN 35 A 1 ATOM 265 O O ASN 35 . . A 1 28.846 24.927 13.425 1 10.58 ? O ASN 35 A 1 ATOM 266 C CB ASN 35 . . A 1 26.487 26.81 14.914 1 20.29 ? CB ASN 35 A 1 ATOM 267 C CG ASN 35 . . A 1 24.932 26.584 14.787 1 23.22 ? CG ASN 35 A 1 ATOM 268 O OD1 ASN 35 . . A 1 24.309 27.068 13.8 1 26.74 ? OD1 ASN 35 A 1 ATOM 269 N ND2 ASN 35 . . A 1 24.299 25.919 15.788 1 21.89 ? ND2 ASN 35 A 1 ATOM 270 N N ASP 36 . . A 1 29.55 26.286 15.097 1 10.96 ? N ASP 36 A 1 ATOM 271 C CA ASP 36 . . A 1 30.915 26.41 14.554 1 14.21 ? CA ASP 36 A 1 ATOM 272 C C ASP 36 . . A 1 31.675 25.089 14.557 1 9.94 ? C ASP 36 A 1 ATOM 273 O O ASP 36 . . A 1 32.637 24.933 13.842 1 11.88 ? O ASP 36 A 1 ATOM 274 C CB ASP 36 . . A 1 31.737 27.446 15.334 1 13.3 ? CB ASP 36 A 1 ATOM 275 C CG ASP 36 . . A 1 31.27 28.892 15.089 1 19.45 ? CG ASP 36 A 1 ATOM 276 O OD1 ASP 36 . . A 1 30.426 29.168 14.164 1 17.91 ? OD1 ASP 36 A 1 ATOM 277 O OD2 ASP 36 . . A 1 31.807 29.761 15.834 1 18.68 ? OD2 ASP 36 A 1 ATOM 278 N N ASN 37 . . A 1 31.237 24.154 15.379 1 10.35 ? N ASN 37 A 1 ATOM 279 C CA ASN 37 . . A 1 31.91 22.848 15.442 1 10.08 ? CA ASN 37 A 1 ATOM 280 C C ASN 37 . . A 1 31.204 21.703 14.705 1 8.66 ? C ASN 37 A 1 ATOM 281 O O ASN 37 . . A 1 31.499 20.533 14.96 1 10.48 ? O ASN 37 A 1 ATOM 282 C CB ASN 37 . . A 1 32.217 22.467 16.889 1 9.61 ? CB ASN 37 A 1 ATOM 283 C CG ASN 37 . . A 1 33.232 23.388 17.496 1 10.43 ? CG ASN 37 A 1 ATOM 284 O OD1 ASN 37 . . A 1 34.434 23.277 17.242 1 10.4 ? OD1 ASN 37 A 1 ATOM 285 N ND2 ASN 37 . . A 1 32.76 24.275 18.36 1 10.05 ? ND2 ASN 37 A 1 ATOM 286 N N GLY 38 . . A 1 30.255 22.076 13.847 1 7.27 ? N GLY 38 A 1 ATOM 287 C CA GLY 38 . . A 1 29.514 21.139 13.029 1 9.93 ? CA GLY 38 A 1 ATOM 288 C C GLY 38 . . A 1 28.423 20.349 13.682 1 9.26 ? C GLY 38 A 1 ATOM 289 O O GLY 38 . . A 1 27.981 19.401 13.076 1 10.47 ? O GLY 38 A 1 ATOM 290 N N VAL 39 . . A 1 28.018 20.735 14.895 1 9.93 ? N VAL 39 A 1 ATOM 291 C CA VAL 39 . . A 1 26.982 20.057 15.673 1 11.05 ? CA VAL 39 A 1 ATOM 292 C C VAL 39 . . A 1 25.623 20.694 15.351 1 13.05 ? C VAL 39 A 1 ATOM 293 O O VAL 39 . . A 1 25.519 21.922 15.147 1 13.46 ? O VAL 39 A 1 ATOM 294 C CB VAL 39 . . A 1 27.256 20.156 17.179 1 11.99 ? CB VAL 39 A 1 ATOM 295 C CG1 VAL 39 . . A 1 26.19 19.386 17.992 1 11.01 ? CG1 VAL 39 A 1 ATOM 296 C CG2 VAL 39 . . A 1 28.618 19.623 17.474 1 12.09 ? CG2 VAL 39 A 1 ATOM 297 N N ASP 40 . . A 1 24.627 19.823 15.237 1 12.8 ? N ASP 40 A 1 ATOM 298 C CA ASP 40 . . A 1 23.273 20.165 14.911 1 16.78 ? CA ASP 40 A 1 ATOM 299 C C ASP 40 . . A 1 22.364 19.106 15.56 1 16.32 ? C ASP 40 A 1 ATOM 300 O O ASP 40 . . A 1 22.057 18.08 14.952 1 17.59 ? O ASP 40 A 1 ATOM 301 C CB ASP 40 . . A 1 23.133 20.098 13.39 1 19.31 ? CB ASP 40 A 1 ATOM 302 C CG ASP 40 . . A 1 21.922 20.848 12.87 1 21.54 ? CG ASP 40 A 1 ATOM 303 O OD1 ASP 40 . . A 1 21.056 21.312 13.659 1 21.98 ? OD1 ASP 40 A 1 ATOM 304 O OD2 ASP 40 . . A 1 21.855 20.98 11.621 1 27 ? OD2 ASP 40 A 1 ATOM 305 N N GLY 41 . . A 1 21.933 19.353 16.786 1 15.38 ? N GLY 41 A 1 ATOM 306 C CA GLY 41 . . A 1 21.07 18.388 17.442 1 14.55 ? CA GLY 41 A 1 ATOM 307 C C GLY 41 . . A 1 19.901 18.972 18.209 1 13.77 ? C GLY 41 A 1 ATOM 308 O O GLY 41 . . A 1 19.433 20.086 17.91 1 14.74 ? O GLY 41 A 1 ATOM 309 N N GLU 42 . . A 1 19.37 18.175 19.131 1 14.03 ? N GLU 42 A 1 ATOM 310 C CA GLU 42 . . A 1 18.281 18.573 20.025 1 15.15 ? CA GLU 42 A 1 ATOM 311 C C GLU 42 . . A 1 18.921 19.078 21.289 1 13.42 ? C GLU 42 A 1 ATOM 312 O O GLU 42 . . A 1 19.965 18.538 21.727 1 9.64 ? O GLU 42 A 1 ATOM 313 C CB GLU 42 . . A 1 17.322 17.413 20.322 1 20.68 ? CB GLU 42 A 1 ATOM 314 C CG GLU 42 . . A 1 16.345 17.122 19.126 1 26.2 ? CG GLU 42 A 1 ATOM 315 C CD GLU 42 . . A 1 15.372 15.922 19.367 1 32.15 ? CD GLU 42 A 1 ATOM 316 O OE1 GLU 42 . . A 1 15.872 14.87 19.871 1 32.35 ? OE1 GLU 42 A 1 ATOM 317 O OE2 GLU 42 . . A 1 14.131 16.03 19.037 1 31.5 ? OE2 GLU 42 A 1 ATOM 318 N N TRP 43 . . A 1 18.309 20.141 21.827 1 10.4 ? N TRP 43 A 1 ATOM 319 C CA TRP 43 . . A 1 18.773 20.83 23.024 1 8.43 ? CA TRP 43 A 1 ATOM 320 C C TRP 43 . . A 1 17.801 20.725 24.189 1 9.38 ? C TRP 43 A 1 ATOM 321 O O TRP 43 . . A 1 16.599 20.589 24.004 1 10.29 ? O TRP 43 A 1 ATOM 322 C CB TRP 43 . . A 1 18.916 22.349 22.77 1 8.33 ? CB TRP 43 A 1 ATOM 323 C CG TRP 43 . . A 1 19.989 22.746 21.842 1 7.08 ? CG TRP 43 A 1 ATOM 324 C CD1 TRP 43 . . A 1 19.989 22.613 20.492 1 8.75 ? CD1 TRP 43 A 1 ATOM 325 C CD2 TRP 43 . . A 1 21.244 23.292 22.191 1 7.08 ? CD2 TRP 43 A 1 ATOM 326 N NE1 TRP 43 . . A 1 21.189 23.036 19.961 1 5.66 ? NE1 TRP 43 A 1 ATOM 327 C CE2 TRP 43 . . A 1 21.986 23.454 20.988 1 7.08 ? CE2 TRP 43 A 1 ATOM 328 C CE3 TRP 43 . . A 1 21.832 23.656 23.393 1 7.63 ? CE3 TRP 43 A 1 ATOM 329 C CZ2 TRP 43 . . A 1 23.285 23.97 20.963 1 7 ? CZ2 TRP 43 A 1 ATOM 330 C CZ3 TRP 43 . . A 1 23.098 24.165 23.376 1 7.78 ? CZ3 TRP 43 A 1 ATOM 331 C CH2 TRP 43 . . A 1 23.826 24.318 22.161 1 7.62 ? CH2 TRP 43 A 1 ATOM 332 N N THR 44 . . A 1 18.341 20.86 25.397 1 6.73 ? N THR 44 A 1 ATOM 333 C CA THR 44 . . A 1 17.568 20.872 26.6 1 7.41 ? CA THR 44 A 1 ATOM 334 C C THR 44 . . A 1 18.37 21.803 27.458 1 7.32 ? C THR 44 A 1 ATOM 335 O O THR 44 . . A 1 19.564 22.051 27.162 1 8.3 ? O THR 44 A 1 ATOM 336 C CB THR 44 . . A 1 17.477 19.475 27.325 1 6.34 ? CB THR 44 A 1 ATOM 337 O OG1 THR 44 . . A 1 18.768 19.116 27.844 1 8.74 ? OG1 THR 44 A 1 ATOM 338 C CG2 THR 44 . . A 1 16.965 18.331 26.382 1 4.42 ? CG2 THR 44 A 1 ATOM 339 N N TYR 45 . . A 1 17.707 22.422 28.434 1 6.33 ? N TYR 45 A 1 ATOM 340 C CA TYR 45 . . A 1 18.383 23.292 29.382 1 6.58 ? CA TYR 45 A 1 ATOM 341 C C TYR 45 . . A 1 17.795 22.951 30.738 1 6.24 ? C TYR 45 A 1 ATOM 342 O O TYR 45 . . A 1 16.594 22.894 30.859 1 8.16 ? O TYR 45 A 1 ATOM 343 C CB TYR 45 . . A 1 18.153 24.791 29.123 1 6.32 ? CB TYR 45 A 1 ATOM 344 C CG TYR 45 . . A 1 18.63 25.646 30.3 1 7.32 ? CG TYR 45 A 1 ATOM 345 C CD1 TYR 45 . . A 1 19.993 25.696 30.649 1 6 ? CD1 TYR 45 A 1 ATOM 346 C CD2 TYR 45 . . A 1 17.716 26.386 31.095 1 7.75 ? CD2 TYR 45 A 1 ATOM 347 C CE1 TYR 45 . . A 1 20.434 26.427 31.704 1 6.17 ? CE1 TYR 45 A 1 ATOM 348 C CE2 TYR 45 . . A 1 18.165 27.134 32.159 1 8.06 ? CE2 TYR 45 A 1 ATOM 349 C CZ TYR 45 . . A 1 19.531 27.144 32.461 1 6.37 ? CZ TYR 45 A 1 ATOM 350 O OH TYR 45 . . A 1 20.003 27.846 33.547 1 7.74 ? OH TYR 45 A 1 ATOM 351 N N ASP 46 . . A 1 18.637 22.717 31.736 1 6.35 ? N ASP 46 A 1 ATOM 352 C CA ASP 46 . . A 1 18.189 22.395 33.084 1 6.11 ? CA ASP 46 A 1 ATOM 353 C C ASP 46 . . A 1 18.762 23.422 34.046 1 7.28 ? C ASP 46 A 1 ATOM 354 O O ASP 46 . . A 1 19.956 23.402 34.423 1 4.29 ? O ASP 46 A 1 ATOM 355 C CB ASP 46 . . A 1 18.608 20.963 33.468 1 7.79 ? CB ASP 46 A 1 ATOM 356 C CG ASP 46 . . A 1 18.147 20.542 34.888 1 7.44 ? CG ASP 46 A 1 ATOM 357 O OD1 ASP 46 . . A 1 17.386 21.232 35.591 1 5 ? OD1 ASP 46 A 1 ATOM 358 O OD2 ASP 46 . . A 1 18.551 19.448 35.27 1 9.02 ? OD2 ASP 46 A 1 ATOM 359 N N ASP 47 . . A 1 17.863 24.323 34.417 1 6.68 ? N ASP 47 A 1 ATOM 360 C CA ASP 47 . . A 1 18.172 25.408 35.266 1 8.65 ? CA ASP 47 A 1 ATOM 361 C C ASP 47 . . A 1 18.635 24.975 36.607 1 10.53 ? C ASP 47 A 1 ATOM 362 O O ASP 47 . . A 1 19.331 25.709 37.256 1 10.1 ? O ASP 47 A 1 ATOM 363 C CB ASP 47 . . A 1 16.952 26.264 35.444 1 9.98 ? CB ASP 47 A 1 ATOM 364 C CG ASP 47 . . A 1 17.294 27.588 36.038 1 13.07 ? CG ASP 47 A 1 ATOM 365 O OD1 ASP 47 . . A 1 18.182 28.307 35.517 1 11.85 ? OD1 ASP 47 A 1 ATOM 366 O OD2 ASP 47 . . A 1 16.71 27.874 37.084 1 14.99 ? OD2 ASP 47 A 1 ATOM 367 N N ALA 48 . . A 1 18.101 23.853 37.083 1 10.72 ? N ALA 48 A 1 ATOM 368 C CA ALA 48 . . A 1 18.486 23.283 38.379 1 9.53 ? CA ALA 48 A 1 ATOM 369 C C ALA 48 . . A 1 19.959 22.961 38.447 1 8.82 ? C ALA 48 A 1 ATOM 370 O O ALA 48 . . A 1 20.523 22.904 39.507 1 10.62 ? O ALA 48 A 1 ATOM 371 C CB ALA 48 . . A 1 17.677 22.025 38.647 1 11.11 ? CB ALA 48 A 1 ATOM 372 N N THR 49 . . A 1 20.603 22.757 37.316 1 9.51 ? N THR 49 A 1 ATOM 373 C CA THR 49 . . A 1 22.029 22.47 37.333 1 8.4 ? CA THR 49 A 1 ATOM 374 C C THR 49 . . A 1 22.748 23.435 36.395 1 7.98 ? C THR 49 A 1 ATOM 375 O O THR 49 . . A 1 23.941 23.324 36.212 1 9.23 ? O THR 49 A 1 ATOM 376 C CB THR 49 . . A 1 22.345 20.975 36.913 1 8.34 ? CB THR 49 A 1 ATOM 377 O OG1 THR 49 . . A 1 22.05 20.81 35.525 1 6.78 ? OG1 THR 49 A 1 ATOM 378 C CG2 THR 49 . . A 1 21.457 19.962 37.702 1 6.32 ? CG2 THR 49 A 1 ATOM 379 N N LYS 50 . . A 1 22.009 24.371 35.8 1 7.05 ? N LYS 50 A 1 ATOM 380 C CA LYS 50 . . A 1 22.552 25.343 34.873 1 8.49 ? CA LYS 50 A 1 ATOM 381 C C LYS 50 . . A 1 23.219 24.646 33.689 1 8.72 ? C LYS 50 A 1 ATOM 382 O O LYS 50 . . A 1 24.189 25.166 33.141 1 8.51 ? O LYS 50 A 1 ATOM 383 C CB LYS 50 . . A 1 23.573 26.291 35.57 1 11.17 ? CB LYS 50 A 1 ATOM 384 C CG LYS 50 . . A 1 23.028 27.095 36.711 1 10.11 ? CG LYS 50 A 1 ATOM 385 C CD LYS 50 . . A 1 21.867 27.977 36.252 1 13.37 ? CD LYS 50 A 1 ATOM 386 C CE LYS 50 . . A 1 21.143 28.68 37.483 1 12.12 ? CE LYS 50 A 1 ATOM 387 N NZ LYS 50 . . A 1 20.184 29.77 37.143 1 15.16 ? NZ LYS 50 A 1 ATOM 388 N N THR 51 . . A 1 22.654 23.514 33.255 1 7.92 ? N THR 51 A 1 ATOM 389 C CA THR 51 . . A 1 23.221 22.742 32.156 1 7.95 ? CA THR 51 A 1 ATOM 390 C C THR 51 . . A 1 22.435 22.672 30.858 1 5.18 ? C THR 51 A 1 ATOM 391 O O THR 51 . . A 1 21.235 22.535 30.854 1 3.35 ? O THR 51 A 1 ATOM 392 C CB THR 51 . . A 1 23.549 21.266 32.6 1 8.94 ? CB THR 51 A 1 ATOM 393 O OG1 THR 51 . . A 1 24.412 21.311 33.73 1 10.06 ? OG1 THR 51 A 1 ATOM 394 C CG2 THR 51 . . A 1 24.324 20.498 31.477 1 11.18 ? CG2 THR 51 A 1 ATOM 395 N N PHE 52 . . A 1 23.152 22.808 29.756 1 3.88 ? N PHE 52 A 1 ATOM 396 C CA PHE 52 . . A 1 22.568 22.724 28.431 1 5.35 ? CA PHE 52 A 1 ATOM 397 C C PHE 52 . . A 1 23.139 21.448 27.853 1 5.94 ? C PHE 52 A 1 ATOM 398 O O PHE 52 . . A 1 24.298 21.11 28.112 1 7.6 ? O PHE 52 A 1 ATOM 399 C CB PHE 52 . . A 1 23.077 23.828 27.506 1 4.56 ? CB PHE 52 A 1 ATOM 400 C CG PHE 52 . . A 1 22.484 25.155 27.766 1 5.8 ? CG PHE 52 A 1 ATOM 401 C CD1 PHE 52 . . A 1 22.962 25.955 28.824 1 6.35 ? CD1 PHE 52 A 1 ATOM 402 C CD2 PHE 52 . . A 1 21.488 25.63 26.943 1 6.87 ? CD2 PHE 52 A 1 ATOM 403 C CE1 PHE 52 . . A 1 22.46 27.242 29.066 1 6.65 ? CE1 PHE 52 A 1 ATOM 404 C CE2 PHE 52 . . A 1 20.946 26.9 27.152 1 7.62 ? CE2 PHE 52 A 1 ATOM 405 C CZ PHE 52 . . A 1 21.438 27.729 28.226 1 7.28 ? CZ PHE 52 A 1 ATOM 406 N N THR 53 . . A 1 22.359 20.748 27.052 1 5.79 ? N THR 53 A 1 ATOM 407 C CA THR 53 . . A 1 22.885 19.561 26.411 1 5.92 ? CA THR 53 A 1 ATOM 408 C C THR 53 . . A 1 22.419 19.621 24.955 1 5.65 ? C THR 53 A 1 ATOM 409 O O THR 53 . . A 1 21.309 20.087 24.688 1 6.81 ? O THR 53 A 1 ATOM 410 C CB THR 53 . . A 1 22.4 18.226 27.067 1 5.16 ? CB THR 53 A 1 ATOM 411 O OG1 THR 53 . . A 1 21.054 17.997 26.672 1 9.4 ? OG1 THR 53 A 1 ATOM 412 C CG2 THR 53 . . A 1 22.407 18.291 28.569 1 5.06 ? CG2 THR 53 A 1 ATOM 413 N N VAL 54 . . A 1 23.285 19.248 24.008 1 5.98 ? N VAL 54 A 1 ATOM 414 C CA VAL 54 . . A 1 22.856 19.172 22.598 1 5.44 ? CA VAL 54 A 1 ATOM 415 C C VAL 54 . . A 1 23.112 17.708 22.184 1 4.77 ? C VAL 54 A 1 ATOM 416 O O VAL 54 . . A 1 24.161 17.151 22.491 1 3.99 ? O VAL 54 A 1 ATOM 417 C CB VAL 54 . . A 1 23.576 20.167 21.671 1 3.09 ? CB VAL 54 A 1 ATOM 418 C CG1 VAL 54 . . A 1 25.091 20.092 21.843 1 3.65 ? CG1 VAL 54 A 1 ATOM 419 C CG2 VAL 54 . . A 1 23.136 19.922 20.206 1 5.1 ? CG2 VAL 54 A 1 ATOM 420 N N THR 55 . . A 1 22.21 17.134 21.421 1 5.48 ? N THR 55 A 1 ATOM 421 C CA THR 55 . . A 1 22.364 15.731 21.085 1 6.69 ? CA THR 55 A 1 ATOM 422 C C THR 55 . . A 1 22.039 15.472 19.632 1 8.52 ? C THR 55 A 1 ATOM 423 O O THR 55 . . A 1 20.995 15.86 19.189 1 12.3 ? O THR 55 A 1 ATOM 424 C CB THR 55 . . A 1 21.406 14.955 21.979 1 5.3 ? CB THR 55 A 1 ATOM 425 O OG1 THR 55 . . A 1 21.786 15.194 23.326 1 4.67 ? OG1 THR 55 A 1 ATOM 426 C CG2 THR 55 . . A 1 21.441 13.47 21.755 1 6 ? CG2 THR 55 A 1 ATOM 427 N N GLU 56 . . A 1 22.905 14.843 18.864 1 8.91 ? N GLU 56 A 1 ATOM 428 C CA GLU 56 . . A 1 22.553 14.567 17.468 1 13.22 ? CA GLU 56 A 1 ATOM 429 C C GLU 56 . . A 1 22.022 13.143 17.33 1 13.01 ? C GLU 56 A 1 ATOM 430 O O GLU 56 . . A 1 22.353 12.301 18.19 1 14.55 ? O GLU 56 A 1 ATOM 431 C CB GLU 56 . . A 1 23.736 14.723 16.538 1 13.01 ? CB GLU 56 A 1 ATOM 432 C CG GLU 56 . . A 1 24.277 16.065 16.47 1 14.87 ? CG GLU 56 A 1 ATOM 433 C CD GLU 56 . . A 1 25.43 16.161 15.494 1 15.68 ? CD GLU 56 A 1 ATOM 434 O OE1 GLU 56 . . A 1 26.403 15.371 15.576 1 17.54 ? OE1 GLU 56 A 1 ATOM 435 O OE2 GLU 56 . . A 1 25.381 17.081 14.664 1 18.6 ? OE2 GLU 56 A 1 ATOM 436 O OXT GLU 56 . . A 1 21.296 12.892 16.369 1 15.04 ? OXT GLU 56 A 1 HETATM 437 O O HOH . . . B 2 20.045 17.338 24.112 1 3.04 ? O HOH 57 A 1 HETATM 438 O O HOH . . . B 2 29.284 15.933 16.005 1 3.9 ? O HOH 58 A 1 HETATM 439 O O HOH . . . B 2 30.968 17.869 15.018 0.94 11.86 ? O HOH 59 A 1 HETATM 440 O O HOH . . . B 2 36.384 21.652 27.812 0.96 15.46 ? O HOH 60 A 1 HETATM 441 O O HOH . . . B 2 17.058 34.117 30.636 0.91 16.69 ? O HOH 61 A 1 HETATM 442 O O HOH . . . B 2 27.844 16.414 13.404 1 23.36 ? O HOH 62 A 1 HETATM 443 O O HOH . . . B 2 18.404 38.643 27.967 1 23.63 ? O HOH 63 A 1 HETATM 444 O O HOH . . . B 2 19.968 31.46 34.797 1 23.75 ? O HOH 64 A 1 HETATM 445 O O HOH . . . B 2 18.201 18.566 37.695 0.95 22.19 ? O HOH 65 A 1 HETATM 446 O O HOH . . . B 2 28.632 36.88 26.524 1 24.51 ? O HOH 66 A 1 HETATM 447 O O HOH . . . B 2 24.32 18.322 34.892 0.95 23.33 ? O HOH 67 A 1 HETATM 448 O O HOH . . . B 2 34.515 20.297 15.278 0.95 24.44 ? O HOH 68 A 1 HETATM 449 O O HOH . . . B 2 25.264 17.638 11.962 1 26.96 ? O HOH 69 A 1 HETATM 450 O O HOH . . . B 2 27.03 30.62 14.393 1 30.28 ? O HOH 70 A 1 HETATM 451 O O HOH . . . B 2 34.649 12.834 25.632 0.98 31.24 ? O HOH 71 A 1 HETATM 452 O O HOH . . . B 2 18.195 33.437 33.74 0.88 30.66 ? O HOH 72 A 1 HETATM 453 O O HOH . . . B 2 15.996 28.545 27.866 1 38.23 ? O HOH 73 A 1 HETATM 454 O O HOH . . . B 2 22.964 13.047 25.143 0.94 34.64 ? O HOH 74 A 1 HETATM 455 O O HOH . . . B 2 36.309 21.652 20.246 1 43.01 ? O HOH 75 A 1 HETATM 456 O O HOH . . . B 2 15.334 21.462 20.777 0.91 37.63 ? O HOH 76 A 1 # loop_ _pdbx_poly_seq_scheme.asym_id _pdbx_poly_seq_scheme.entity_id _pdbx_poly_seq_scheme.seq_id _pdbx_poly_seq_scheme.mon_id _pdbx_poly_seq_scheme.ndb_seq_num _pdbx_poly_seq_scheme.pdb_seq_num _pdbx_poly_seq_scheme.auth_seq_num _pdbx_poly_seq_scheme.pdb_mon_id _pdbx_poly_seq_scheme.auth_mon_id _pdbx_poly_seq_scheme.pdb_strand_id _pdbx_poly_seq_scheme.pdb_ins_code _pdbx_poly_seq_scheme.hetero A 1 1 MET 1 1 1 MET MET A . n A 1 2 THR 2 2 2 THR THR A . n A 1 3 TYR 3 3 3 TYR TYR A . n A 1 4 LYS 4 4 4 LYS LYS A . n A 1 5 LEU 5 5 5 LEU LEU A . n A 1 6 ILE 6 6 6 ILE ILE A . n A 1 7 LEU 7 7 7 LEU LEU A . n A 1 8 ASN 8 8 8 ASN ASN A . n A 1 9 GLY 9 9 9 GLY GLY A . n A 1 10 LYS 10 10 10 LYS LYS A . n A 1 11 THR 11 11 11 THR THR A . n A 1 12 LEU 12 12 12 LEU LEU A . n A 1 13 LYS 13 13 13 LYS LYS A . n A 1 14 GLY 14 14 14 GLY GLY A . n A 1 15 GLU 15 15 15 GLU GLU A . n A 1 16 THR 16 16 16 THR THR A . n A 1 17 THR 17 17 17 THR THR A . n A 1 18 THR 18 18 18 THR THR A . n A 1 19 GLU 19 19 19 GLU GLU A . n A 1 20 ALA 20 20 20 ALA ALA A . n A 1 21 VAL 21 21 21 VAL VAL A . n A 1 22 ASP 22 22 22 ASP ASP A . n A 1 23 ALA 23 23 23 ALA ALA A . n A 1 24 ALA 24 24 24 ALA ALA A . n A 1 25 THR 25 25 25 THR THR A . n A 1 26 ALA 26 26 26 ALA ALA A . n A 1 27 GLU 27 27 27 GLU GLU A . n A 1 28 LYS 28 28 28 LYS LYS A . n A 1 29 VAL 29 29 29 VAL VAL A . n A 1 30 PHE 30 30 30 PHE PHE A . n A 1 31 LYS 31 31 31 LYS LYS A . n A 1 32 GLN 32 32 32 GLN GLN A . n A 1 33 TYR 33 33 33 TYR TYR A . n A 1 34 ALA 34 34 34 ALA ALA A . n A 1 35 ASN 35 35 35 ASN ASN A . n A 1 36 ASP 36 36 36 ASP ASP A . n A 1 37 ASN 37 37 37 ASN ASN A . n A 1 38 GLY 38 38 38 GLY GLY A . n A 1 39 VAL 39 39 39 VAL VAL A . n A 1 40 ASP 40 40 40 ASP ASP A . n A 1 41 GLY 41 41 41 GLY GLY A . n A 1 42 GLU 42 42 42 GLU GLU A . n A 1 43 TRP 43 43 43 TRP TRP A . n A 1 44 THR 44 44 44 THR THR A . n A 1 45 TYR 45 45 45 TYR TYR A . n A 1 46 ASP 46 46 46 ASP ASP A . n A 1 47 ASP 47 47 47 ASP ASP A . n A 1 48 ALA 48 48 48 ALA ALA A . n A 1 49 THR 49 49 49 THR THR A . n A 1 50 LYS 50 50 50 LYS LYS A . n A 1 51 THR 51 51 51 THR THR A . n A 1 52 PHE 52 52 52 PHE PHE A . n A 1 53 THR 53 53 53 THR THR A . n A 1 54 VAL 54 54 54 VAL VAL A . n A 1 55 THR 55 55 55 THR THR A . n A 1 56 GLU 56 56 56 GLU GLU A . n # loop_ _pdbx_nonpoly_scheme.asym_id _pdbx_nonpoly_scheme.entity_id _pdbx_nonpoly_scheme.mon_id _pdbx_nonpoly_scheme.pdb_strand_id _pdbx_nonpoly_scheme.ndb_seq_num _pdbx_nonpoly_scheme.pdb_seq_num _pdbx_nonpoly_scheme.auth_seq_num _pdbx_nonpoly_scheme.pdb_mon_id _pdbx_nonpoly_scheme.auth_mon_id _pdbx_nonpoly_scheme.pdb_ins_code B 2 HOH A 1 57 57 HOH HOH . B 2 HOH A 2 58 58 HOH HOH . B 2 HOH A 3 59 59 HOH HOH . B 2 HOH A 4 60 60 HOH HOH . B 2 HOH A 5 61 61 HOH HOH . B 2 HOH A 6 62 62 HOH HOH . B 2 HOH A 7 63 63 HOH HOH . B 2 HOH A 8 64 64 HOH HOH . B 2 HOH A 9 65 65 HOH HOH . B 2 HOH A 10 66 66 HOH HOH . B 2 HOH A 11 67 67 HOH HOH . B 2 HOH A 12 68 68 HOH HOH . B 2 HOH A 13 69 69 HOH HOH . B 2 HOH A 14 70 70 HOH HOH . B 2 HOH A 15 71 71 HOH HOH . B 2 HOH A 16 72 72 HOH HOH . B 2 HOH A 17 73 73 HOH HOH . B 2 HOH A 18 74 74 HOH HOH . B 2 HOH A 19 75 75 HOH HOH . B 2 HOH A 20 76 76 HOH HOH . # _pdbx_struct_assembly.method_details ? _pdbx_struct_assembly.oligomeric_details monomeric _pdbx_struct_assembly.oligomeric_count 1 _pdbx_struct_assembly.details author_defined_assembly _pdbx_struct_assembly.id 1 # _pdbx_struct_assembly_gen.asym_id_list A,B _pdbx_struct_assembly_gen.assembly_id 1 _pdbx_struct_assembly_gen.oper_expression 1 # _pdbx_struct_oper_list.id 1 _pdbx_struct_oper_list.type 'identity operation' _pdbx_struct_oper_list.name 1_555 _pdbx_struct_oper_list.symmetry_operation x,y,z _pdbx_struct_oper_list.matrix[1][1] 1 _pdbx_struct_oper_list.matrix[1][2] 0 _pdbx_struct_oper_list.matrix[1][3] 0 _pdbx_struct_oper_list.matrix[2][1] 0 _pdbx_struct_oper_list.matrix[2][2] 1 _pdbx_struct_oper_list.matrix[2][3] 0 _pdbx_struct_oper_list.matrix[3][1] 0 _pdbx_struct_oper_list.matrix[3][2] 0 _pdbx_struct_oper_list.matrix[3][3] 1 _pdbx_struct_oper_list.vector[1] 0 _pdbx_struct_oper_list.vector[2] 0 _pdbx_struct_oper_list.vector[3] 0 # loop_ _pdbx_audit_revision_history.ordinal _pdbx_audit_revision_history.data_content_type _pdbx_audit_revision_history.major_revision _pdbx_audit_revision_history.minor_revision _pdbx_audit_revision_history.revision_date 1 'Structure model' 1 0 1994-04-30 2 'Structure model' 1 1 2008-03-24 3 'Structure model' 1 2 2011-07-13 4 'Structure model' 1 3 2017-11-29 # _pdbx_audit_revision_details.ordinal 1 _pdbx_audit_revision_details.revision_ordinal 1 _pdbx_audit_revision_details.data_content_type 'Structure model' _pdbx_audit_revision_details.provider repository _pdbx_audit_revision_details.type 'Initial release' _pdbx_audit_revision_details.description . # loop_ _pdbx_audit_revision_group.ordinal _pdbx_audit_revision_group.revision_ordinal _pdbx_audit_revision_group.data_content_type _pdbx_audit_revision_group.group 1 2 'Structure model' 'Version format compliance' 2 3 'Structure model' 'Version format compliance' 3 4 'Structure model' 'Derived calculations' 4 4 'Structure model' Other # loop_ _pdbx_audit_revision_category.ordinal _pdbx_audit_revision_category.revision_ordinal _pdbx_audit_revision_category.data_content_type _pdbx_audit_revision_category.category 1 4 'Structure model' pdbx_database_status 2 4 'Structure model' struct_conf 3 4 'Structure model' struct_conf_type # _pdbx_audit_revision_item.ordinal 1 _pdbx_audit_revision_item.revision_ordinal 4 _pdbx_audit_revision_item.data_content_type 'Structure model' _pdbx_audit_revision_item.item '_pdbx_database_status.process_site' # loop_ _software.classification _software.date _software.description _software.name _software.type _software.version _software.pdbx_ordinal 'model building' . . X-PLOR . . 1 refinement . . PROLSQ . . 2 refinement . . X-PLOR . . 3 phasing . . X-PLOR . . 4 # _pdbx_validate_torsion.id 1 _pdbx_validate_torsion.PDB_model_num 1 _pdbx_validate_torsion.auth_comp_id ASN _pdbx_validate_torsion.auth_asym_id A _pdbx_validate_torsion.auth_seq_id 8 _pdbx_validate_torsion.PDB_ins_code . _pdbx_validate_torsion.label_alt_id . _pdbx_validate_torsion.phi -117.60000000000001 _pdbx_validate_torsion.psi 69.54 # _pdbx_entity_nonpoly.entity_id 2 _pdbx_entity_nonpoly.comp_id HOH _pdbx_entity_nonpoly.name water # _model_server_stats.io_time_ms 5 _model_server_stats.parse_time_ms 20 _model_server_stats.create_model_time_ms 12 _model_server_stats.query_time_ms 246 _model_server_stats.encode_time_ms 9 _model_server_stats.element_count 456 # ciftools-java-ciftools-java-7.0.1/src/test/resources/cif/1pga.cif.gz000066400000000000000000000402101476632315300253010ustar00rootroot00000000000000Bb1pga.cif}[s:{~3U;jCJcvԔJ[Ӳ$_$HHvv$ NӉ<7mlf=Y7v߫6?rq򏿟/?NvL3~s[e3mn%GQOy>4mS=-WOY#x{f6B x7p҈/X|;V|,Vw~}8[V뻿`)>]ϛ_|&P'bdI\ה㙹JlbzL7D pA}̗|636oz.co7Pz5k65ߟ6rׇf{0}oMsۛ "js'zwZΗE46pᛃb1oֿeףL8/-N_?O|Љb1_@߲xkl%1Y1y|Y7pqazBgpv_ta2Y7淓W 'WW+W'|74:os384d˧wWz0y?_ˌɀ[ou]ŖZ:;fg EUf'X շl{dU6xxZ|fjnWAqf3mqO;# ]7̷/H9um3T_nG+5͍*U(g{^80]Ԩ( 6~>gWm${ߣîGWG%eԣG!BQz}|tv57Y]}89_em.Ӱ0߲Ove3jq%I'lP7j0 [}3-%-'iiq2¥"!L=<߲1qtt]3-O8WҹպApSղYެK,k}&9=Տ2,o:4]8_<>-e#m6߲џx9T|Ł-|-Up2ktyh&[+j艼zlջCnJl]_4˻d*rWFnWWb&K85eٖsryvՉu>- =O?l`1vD@[kվ+u+5dpte$ z.3`tKttQn"hl8z6a٤;}~l/5z3?nhfO3%l3Y\J Wʃ/G'ʈ{U()tqj-/M&5w0v/W I 8;C?X:gzo4pLi,s\k'^]__ӯO߮8<_^z}ۀȻ}t}l'A|goP=lY ڻkc<Xkx p/dz?x GNΎx%_".1F|BEE*~֗n!>s%82 JGZ1c"2YWQfPƨyfFиNSe#kP桌UͶ(cB ⾶N[:| 8oBgB;]!2f"C >4>zR 8=gY@ȪOl8ʎ^V;HZ4 eWWwu#ibi umBEA/wZ.q\g9¢d:CIki˼(始t| zDz?>~=ٗӫ׫a鸺<9:<9r~||tv}~vv|~ ,-g1῿ѷC?=x~׫?8=?;9?^=:>9=<_dzӫ^__ONGӯg/Ggzztvrxtr6]^F+/G_OWkz"SD9z0c 5 _/ǗG::՞[% ոpr@5βwa&jGh"ڭy o%Nu]B|[Lo龳3AȪz׆Ęg{~r~,zE%C \>S !D(=L42>~6be3R!Q MJXC6prxe@hn`Y Egǟjm9R x*u+(/J)|['}*O@~_}rU eHT{sVgOH}ƿ/+/x # QzƿN.SUG&9qDjʚdg{Ο@᢮jdGtT ?./.?_xy8<ߋ64 T |;1#:/?Ó?\8B%˪_ JT:F; ~n͏zgf=CfE4F@+[^ͱ?uɶyxᤊLMW7j 1(њzz;gO?83c=jPMwjv^=d,Oa+DUƋ.EohV̦,OvoxNyjԿ:'۷=5fP_GwZ?l5Gb aOHT;쭤GyZ3[em:$'GavRȾ{X˕V&z6$YsR!jh$ٱdDrg;ߎ;9_n_r|.k+G+MXQǯVǯV2y~'J |Gj(iJ7/UjWzL{;fҾ^Wkr#_Y3ٮp5Lk{*ڮW #~.qaub]Z' Sy(?<6liҕL>"ۀH2Ę+7k'_^;Q%Jmy(l߳Qy+ĒËx6ϮOo/z,XR>,?WЀ~%𛆤l+~~>Tj= 2~.19 flčHm_cMb8tƷ_M_#*+[e@ޏu,G"Oc^_H5_%ZKq<|Lm;{siIK̛jy;U#aK ݢ|eSq1]NA Z7`퇑VWTyQF_šh9\xv?PZ޼fԞWy|OҿRؓ^vzwb늯 A.W$ 7Ҽ= _PSȗa1k:EWrt]|̮?aϿ_]ÓA>F/с~qUDQڇ_ǽ;ہtyS9{qrgpڻv$0atcM7!Sktb(\EtrkϽ[ȬGa$ % p~ҼPjiОcЀ)P^״ @0scyc#Y2nC1mu H_mx_>ԡ˛'0ݮ?©ҫgP/ ElE+۪_׏@{}w{QۢEM[w7خ(1xO4ismUUB_.k^[וmM]ū)b~a8:zfڑS{W^(ue(RIZ=oV77b]B'ʓȏ7R<8Wq 0@Zl{Ct *GX¥v99<<Ϳ3v{׽ kp31j8ŴLݮbTUfH+mUgxޭ8 Cg!HQYHê (p|1G)G`^ME(P 6mn)1pؐ}7kuAQ5TAߕ0a,4!L+LL6 SBSfWaF ["s0 a6CGm=D-`(FaGe5Z\xQ9KLu=,^)|ZBy`7E!4TcKOH!𻮴1L/=Hi?4,QeC{z808E#Xq` oxhJz]yTӦR18%D! /iB0;F)`>;݆&5K!LzЖ@0SY wRq[1i(@FŬsc7+!JuE1k A)舟7:apt8]yD|@Ht'LOD02Z'&DMlirE+ID91D4#> YsS"|TfUsr0M*Ih#ŮÓK 'jX玨P[ɇb%b`L?wr^Y(T=G 66 / N^ҼhW༂j&‹'j[)X4LlHiY>N=RpdK&+`BaQְ+$§M\q?B:&VL is|hA(NBqr8| t &gRy }=*c:hdUV+MTϏfD@Uԗ2fuP4b$4 df 0‹B[tIwBcS5/m!LuBY-MJXSMAp]t0ƱPh2ij440qP׈B+ IZ{aRaܩ< oP)L1H 3^hsjcUlYui^ 5VIJGB΃(Q40urj/21d1yHZ)X^g3|FwbМ `+fF, @6Ȃf84:ۣc'EҚS&n!⠄ \ a UD7k%3&=aXȤBfwO1V e(/감E1ǂ$bO aTȇF<Ñ8^%Yܱ&Ʌ4Vc(/X͌$lh;T$YWFf1YT#osHY [kвg:c}qb1pj0)|'*R" vU'l*Aܔ@0Ȏ8?KG$ۨ qN5 {SUm]4ު;SC# q7[ 1nrD>ehG@$*/T;H1 JzP 5S4~m*JbβͺO AX4C TߡI{ ʏvF WCDŽn>~J0Q+r:N!1 lMk(ILGcw'H"9R ,mHRF32#51Ԑ`d;҉.DʑUXPCߵ*um?»k$RiRZ%rJ82)"BH1PpcKmV3S8#q*kAtae-w1R0C[Y İLҋJ 1V=uCCXllKRPA);h p s)^7)*Ad5 @94 b:A9MuLѤ`D8&t%aHajy^H;IHۿ_@IrʆX<%#Y*DyE/&@rRi4XN4Q7˺L[KxkuPׂᛡc$Dp*͐$IVRKo89#0ԩ-ͼ+/lvZ[Ѥ%TtL)x oT,%f3@G8FZVp8Ln񶭈B1UHnXpH%`U-8xdHRiUq { F:cNt xjCi*9D*P[9D-L4WȔ #Ôa#Ҽeupw;$P*1΢[!S>棔#$'Uxk6!Fu 2LpY,Q(dc{CX4I$ Y&(= `,Ҝa9>ͩ##P0mR af 9H)Y$A}SS=, ێȔ:̴SbQjy?N!UaE@yN26t-Wa@ukPYTqk#Wp\̶9jZ=4FR̶Iu:.IRSVlG֙NEՑAEЗ ? /q0@2rSfʪQ{@Qc< (4īl U"B!,"9 y**0( |pK#6TT UA0l JjJm&)n:jdV(=Z(q,< RBKtw~Z]Eϐz жGG2#VՆTkqT";Oˊ\y91E:Si>:OmOm342<85إMp\pJ(zs82-Q T|}bU&+T !=Cp>CDPABUa+*)Di >_gKvߟUފ]i*q rFsU'SH*hq!qR;u"ؠ0:Lv(b3j{1Bp,7X[oC߁Pc$+(t8X [BBy Պ(V92[Zt`$Gt(Y6ȣrX0BIIuȦ4_7H, bO ?:cfaeSp)Չ‡&pT>C?SS62bv)6Zd,)[dqwjm4JjSɧUIUt ̉jOZڮ"p+ SAކzV1b.˘/>7%­FOR޽}BW1%yA*H6޵+";NR3>'8]U pk=U|PmUTex.F\q*>&Ӈy{7n6ޛSPzP(Q6%pl0e:gЬDgSp>"`d$&@)rdZ/@!Y{]%Ԑ`.m$PE:6.|q#@01JyyqsFqWh`N6H"8 =L9ՉUϐ6rZNxۈ‡[O Acr> 8dчt 2U)dPAbi/Y Ǩ "m_ -X&-.x4^{VH`Y/Z (9)B%X6+ל6IKZ/[$ i@.(Lj)TvGeӓs#]dL&7Uh}(+:9U]m,=F)p9[Vv[$8Cˮah GSP!plKR1M7[@#+B.f %i} ͤ8JW7/h(&Jǔ/No2&{K ee@%Ut+yWdf#®+R͑,w9O!4Fl¤dˡG~ [ 1@O9ATEy U J״Cq읬!ʼa Gz5'>Pb!K .uE-Ǟ8Zz&>N!ΣnTv䜥Dt pLQ7Ql& &U .E|R!z 7mB=d%{Hpm5QKV z. dB`˼iw KVEj0SBKZ8UNCG6 2SMbc &k,y]7CkJRspjnq`Pq(*;.1``PQ.Bb6b(+BV(RqId'ߪ\&BrSQ")Y, G$(bCnlŴ)(j}63Yd](.qBjMxLxΘn" o/dE~߳Qn"kz]mY#WtgN7}1*jf&yΠae4qLetaIdIDk1ёLJnr¦> gFV!+XM#'1 [m^T#戭n-ͱ.) 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BKWo' ߊXO+.}W֫hսD3Ao#u#jke~_Yh_tGe>REv|>REvr>mMyom> ".κH.~EnGFݽTnGӸ#G lw#5.UG bmocGb\@_WQf*һ鶴,b|>6{ĸ`0󑘬 |$4fq)MZ#1Lݦ3]N$>mѰݗލl+Gl~_YĶ|$GKmm"UoGI]|$CGjQG|$fk޺G Ŷ7>\k#R-'KDՒ@Իؗz#9w-%F eƾ (Cy(Љ:(I^X^5*p$/TH^xÑP#y@ݸ%p$/V‘XJ G"-lPs,v* ; P (mar8XzUc@"]1R S*C@)w X'9'Od47C_Nntd]j1[=4LV擯6[=-|x5j 6_6]] ,vY,jo|#ow_vʯn6jn6ŎfX`~5Ò-`'rP+®:0l@IIu~0ݮ?/8^ӵP^+ʛ_)_l_gw7j5f//|;Y78&Pu/n)pfӞ~| hOFeW4OXm8mn߂F'ˠWos47&YXJ˷н2z *XNjzLwWN/U<-4l~;puuYP;NN:ntӼԄf3[[?nzzO\?ʾ0}4͚o5lzx\̧(ؿZTTC7l=-h] J_l1LEWucvoTCT1oȀ_NOTYMv(³iLo_T#9Op~NR#`B&>\G'շ ͿgDhi5gq&;8Cmlꀺ<p\{yv>I}3_.ήJࢨ L~t1NN%b3bgE/O/J0VXF^Ä[[mmc|xG:5]l[EpZZ\Mr [F J҅ .?Q?4kZ=|5CO+C Qq7tٺ!+|j@H"]Y֨w_d*F"ciftools-java-ciftools-java-7.0.1/src/test/resources/cif/4cxl.cif000066400000000000000000002140111476632315300247060ustar00rootroot00000000000000data_4CXL # _model_server_result.job_id qjfD-6pph72Xn9hhVaZYmQ _model_server_result.datetime_utc '2022-06-14 23:44:19' _model_server_result.server_version 0.9.9 _model_server_result.query_name full _model_server_result.source_id pdb-bcif _model_server_result.entry_id 4cxl # _entry.id 4CXL # _audit_conform.dict_location http://mmcif.pdb.org/dictionaries/ascii/mmcif_pdbx.dic _audit_conform.dict_name mmcif_pdbx.dic _audit_conform.dict_version 5.279 # loop_ _database_2.database_id _database_2.database_code pdb 4CXL pdbe EBI-60260 wwpdb D_1290060260 # _pdbx_database_related.db_name PDB _pdbx_database_related.details 'CRYSTAL STRUCTURE OF HUMAN INSULIN ANALOGUE (NME-ALAB8) -INSULIN CRYSTAL FORM I' _pdbx_database_related.db_id 4CXN _pdbx_database_related.content_type unspecified # _pdbx_database_status.status_code REL _pdbx_database_status.status_code_sf ? _pdbx_database_status.status_code_mr ? _pdbx_database_status.entry_id 4CXL _pdbx_database_status.recvd_initial_deposition_date 2014-04-07 _pdbx_database_status.SG_entry . _pdbx_database_status.deposit_site PDBE _pdbx_database_status.process_site PDBE _pdbx_database_status.status_code_cs ? _pdbx_database_status.methods_development_category ? _pdbx_database_status.pdb_format_compatible y # loop_ _audit_author.name _audit_author.pdbx_ordinal _audit_author.identifier_ORCID 'Kosinova, L.' 1 . 'Veverka, V.' 2 . 'Novotna, P.' 3 . 'Collinsova, M.' 4 . 'Urbanova, M.' 5 . 'Jiracek, J.' 6 . 'Moody, N.R.' 7 . 'Turkenburg, J.P.' 8 . 'Brzozowski, A.M.' 9 . 'Zakova, L.' 10 . # _citation.book_publisher ? _citation.country US _citation.id primary _citation.journal_abbrev Biochemistry _citation.journal_id_ASTM BICHAW _citation.journal_id_CSD 33 _citation.journal_id_ISSN 0006-2960 _citation.journal_volume 53 _citation.page_first 3392 _citation.page_last ? _citation.title 'An Insight Into Structural and Biological Relevance of the T/R Transition of the B-Chain N-Terminus in Human Insulin.' _citation.year 2014 _citation.pdbx_database_id_DOI 10.1021/BI500073Z _citation.pdbx_database_id_PubMed 24819248 # loop_ _citation_author.citation_id _citation_author.name _citation_author.ordinal primary 'Kosinova, L.' 1 primary 'Veverka, V.' 2 primary 'Novotna, P.' 3 primary 'Collinsova, M.' 4 primary 'Urbanova, M.' 5 primary 'Moody, N.R.' 6 primary 'Turkenburg, J.P.' 7 primary 'Jiracek, J.' 8 primary 'Brzozowski, A.M.' 9 primary 'Zakova, L.' 10 # _cell.angle_alpha 90 _cell.angle_beta 90 _cell.angle_gamma 90 _cell.entry_id 4CXL _cell.length_a 78.66 _cell.length_b 78.66 _cell.length_c 78.66 _cell.Z_PDB 24 _cell.pdbx_unique_axis ? # _symmetry.entry_id 4CXL _symmetry.cell_setting ? _symmetry.Int_Tables_number 199 _symmetry.space_group_name_Hall . _symmetry.space_group_name_H-M 'I 21 3' # loop_ _entity.details _entity.formula_weight _entity.id _entity.src_method _entity.type _entity.pdbx_description _entity.pdbx_number_of_molecules _entity.pdbx_mutation _entity.pdbx_fragment _entity.pdbx_ec ? 2383.698 1 syn polymer 'INSULIN A CHAIN' 1 ? ? ? 'GLY OF B8 SITE IS REPLACED BY D-AMINO ACID D-PROLINE' 3474.016 2 syn polymer 'INSULIN B CHAIN' 1 YES ? ? ? 35.453 3 syn non-polymer 'CHLORIDE ION' 1 ? ? ? ? 18.015 4 nat water water 57 ? ? ? # loop_ _entity_poly.entity_id _entity_poly.nstd_linkage _entity_poly.nstd_monomer _entity_poly.type _entity_poly.pdbx_strand_id _entity_poly.pdbx_seq_one_letter_code _entity_poly.pdbx_seq_one_letter_code_can _entity_poly.pdbx_target_identifier 1 no no polypeptide(L) A GIVEQCCTSICSLYQLENYCN GIVEQCCTSICSLYQLENYCN ? 2 no yes polypeptide(L) B FVNQHLC(DPR)SHLVEALYLVCGERGFFYTPKT FVNQHLCPSHLVEALYLVCGERGFFYTPKT ? # loop_ _entity_poly_seq.entity_id _entity_poly_seq.hetero _entity_poly_seq.mon_id _entity_poly_seq.num 1 n GLY 1 1 n ILE 2 1 n VAL 3 1 n GLU 4 1 n GLN 5 1 n CYS 6 1 n CYS 7 1 n THR 8 1 n SER 9 1 n ILE 10 1 n CYS 11 1 n SER 12 1 n LEU 13 1 n TYR 14 1 n GLN 15 1 n LEU 16 1 n GLU 17 1 n ASN 18 1 n TYR 19 1 n CYS 20 1 n ASN 21 2 n PHE 1 2 n VAL 2 2 n ASN 3 2 n GLN 4 2 n HIS 5 2 n LEU 6 2 n CYS 7 2 n DPR 8 2 n SER 9 2 n HIS 10 2 n LEU 11 2 n VAL 12 2 n GLU 13 2 n ALA 14 2 n LEU 15 2 n TYR 16 2 n LEU 17 2 n VAL 18 2 n CYS 19 2 n GLY 20 2 n GLU 21 2 n ARG 22 2 n GLY 23 2 n PHE 24 2 n PHE 25 2 n TYR 26 2 n THR 27 2 n PRO 28 2 n LYS 29 2 n THR 30 # loop_ _pdbx_entity_src_syn.organism_scientific _pdbx_entity_src_syn.entity_id _pdbx_entity_src_syn.pdbx_src_id _pdbx_entity_src_syn.pdbx_beg_seq_num _pdbx_entity_src_syn.pdbx_end_seq_num 'HOMO SAPIENS' 1 1 ? ? 'HOMO SAPIENS' 2 1 ? ? # loop_ _struct_ref.id _struct_ref.db_name _struct_ref.db_code _struct_ref.entity_id _struct_ref.pdbx_seq_one_letter_code _struct_ref.pdbx_align_begin _struct_ref.pdbx_db_accession _struct_ref.pdbx_db_isoform 1 UNP INS_HUMAN 1 . . P01308 . 2 UNP INS_HUMAN 2 . . P01308 . # loop_ _struct_ref_seq.align_id _struct_ref_seq.ref_id _struct_ref_seq.pdbx_PDB_id_code _struct_ref_seq.pdbx_strand_id _struct_ref_seq.seq_align_beg _struct_ref_seq.pdbx_seq_align_beg_ins_code _struct_ref_seq.seq_align_end _struct_ref_seq.pdbx_seq_align_end_ins_code _struct_ref_seq.pdbx_db_accession _struct_ref_seq.db_align_beg _struct_ref_seq.pdbx_db_align_beg_ins_code _struct_ref_seq.db_align_end _struct_ref_seq.pdbx_db_align_end_ins_code _struct_ref_seq.pdbx_auth_seq_align_beg _struct_ref_seq.pdbx_auth_seq_align_end 1 1 4CXL A 1 . 21 . P01308 90 . 110 . 1 21 2 2 4CXL B 1 . 30 . P01308 25 . 54 . 1 30 # _struct_ref_seq_dif.align_id 2 _struct_ref_seq_dif.pdbx_pdb_id_code 4CXL _struct_ref_seq_dif.mon_id DPR _struct_ref_seq_dif.pdbx_pdb_strand_id B _struct_ref_seq_dif.seq_num 8 _struct_ref_seq_dif.pdbx_pdb_ins_code . _struct_ref_seq_dif.pdbx_seq_db_name UNP _struct_ref_seq_dif.pdbx_seq_db_accession_code P01308 _struct_ref_seq_dif.db_mon_id GLY _struct_ref_seq_dif.pdbx_seq_db_seq_num 32 _struct_ref_seq_dif.details 'engineered mutation' _struct_ref_seq_dif.pdbx_auth_seq_num 8 _struct_ref_seq_dif.pdbx_ordinal 1 # loop_ _chem_comp.formula _chem_comp.formula_weight _chem_comp.id _chem_comp.mon_nstd_flag _chem_comp.name _chem_comp.type _chem_comp.pdbx_synonyms 'C3 H7 N O2' 89.093 ALA y ALANINE 'l-peptide linking' ? 'C6 H15 N4 O2 1' 175.209 ARG y ARGININE 'l-peptide linking' ? 'C4 H8 N2 O3' 132.118 ASN y ASPARAGINE 'l-peptide linking' ? 'Cl -1' 35.453 CL . 'CHLORIDE ION' non-polymer ? 'C3 H7 N O2 S' 121.158 CYS y CYSTEINE 'l-peptide linking' ? 'C5 H9 N O2' 115.13 DPR . D-PROLINE 'd-peptide linking' ? 'C5 H10 N2 O3' 146.144 GLN y GLUTAMINE 'l-peptide linking' ? 'C5 H9 N O4' 147.129 GLU y 'GLUTAMIC ACID' 'l-peptide linking' ? 'C2 H5 N O2' 75.067 GLY y GLYCINE 'peptide linking' ? 'C6 H10 N3 O2 1' 156.162 HIS y HISTIDINE 'l-peptide linking' ? 'H2 O' 18.015 HOH . WATER non-polymer ? 'C6 H13 N O2' 131.173 ILE y ISOLEUCINE 'l-peptide linking' ? 'C6 H13 N O2' 131.173 LEU y LEUCINE 'l-peptide linking' ? 'C6 H15 N2 O2 1' 147.195 LYS y LYSINE 'l-peptide linking' ? 'C9 H11 N O2' 165.189 PHE y PHENYLALANINE 'l-peptide linking' ? 'C5 H9 N O2' 115.13 PRO y PROLINE 'l-peptide linking' ? 'C3 H7 N O3' 105.093 SER y SERINE 'l-peptide linking' ? 'C4 H9 N O3' 119.119 THR y THREONINE 'l-peptide linking' ? 'C9 H11 N O3' 181.189 TYR y TYROSINE 'l-peptide linking' ? 'C5 H11 N O2' 117.146 VAL y VALINE 'l-peptide linking' ? # _exptl.entry_id 4CXL _exptl.method 'X-RAY DIFFRACTION' # _exptl_crystal.id 1 _exptl_crystal.density_meas . _exptl_crystal.density_Matthews 3.7 _exptl_crystal.density_percent_sol 67 _exptl_crystal.description NONE # _exptl_crystal_grow.crystal_id 1 _exptl_crystal_grow.method . _exptl_crystal_grow.temp . _exptl_crystal_grow.temp_details . _exptl_crystal_grow.pH 8 _exptl_crystal_grow.pdbx_pH_range . _exptl_crystal_grow.pdbx_details '0.1 M TRIS/HCL PH 8.0, 0.2 SODIUM CITRATE, 40% V/V MPD, PROTEIN CONCENTRATION 5MG/ML IN 20 MM HCL' # _diffrn.id 1 _diffrn.ambient_temp 100 _diffrn.ambient_temp_details . _diffrn.crystal_id 1 # _diffrn_detector.diffrn_id 1 _diffrn_detector.detector PIXEL _diffrn_detector.type 'DECTRIS PILATUS 2M' _diffrn_detector.pdbx_collection_date 2012-12-16 _diffrn_detector.details . # _diffrn_radiation.diffrn_id 1 _diffrn_radiation.wavelength_id 1 _diffrn_radiation.pdbx_monochromatic_or_laue_m_l M _diffrn_radiation.monochromator . _diffrn_radiation.pdbx_diffrn_protocol 'SINGLE WAVELENGTH' _diffrn_radiation.pdbx_scattering_type x-ray # _diffrn_radiation_wavelength.id 1 _diffrn_radiation_wavelength.wavelength 0.92 _diffrn_radiation_wavelength.wt 1 # _diffrn_source.diffrn_id 1 _diffrn_source.source SYNCHROTRON _diffrn_source.type 'DIAMOND BEAMLINE I04' _diffrn_source.pdbx_synchrotron_site Diamond _diffrn_source.pdbx_synchrotron_beamline I04 _diffrn_source.pdbx_wavelength 0.92 _diffrn_source.pdbx_wavelength_list . # _reflns.pdbx_diffrn_id 1 _reflns.pdbx_ordinal 1 _reflns.entry_id 4CXL _reflns.observed_criterion_sigma_I 2 _reflns.observed_criterion_sigma_F . _reflns.d_resolution_low 39.33 _reflns.d_resolution_high 1.5 _reflns.number_obs 13097 _reflns.number_all . _reflns.percent_possible_obs 100 _reflns.pdbx_Rmerge_I_obs 0.05 _reflns.pdbx_Rsym_value . _reflns.pdbx_netI_over_sigmaI 31.8 _reflns.B_iso_Wilson_estimate 29.700000000000003 _reflns.pdbx_redundancy 20 # _reflns_shell.pdbx_diffrn_id 1 _reflns_shell.pdbx_ordinal 1 _reflns_shell.d_res_high 1.5 _reflns_shell.d_res_low 1.54 _reflns_shell.percent_possible_all 100 _reflns_shell.Rmerge_I_obs 0.66 _reflns_shell.pdbx_Rsym_value . _reflns_shell.meanI_over_sigI_obs 5 _reflns_shell.pdbx_redundancy 20 # _refine.pdbx_refine_id 'X-RAY DIFFRACTION' _refine.entry_id 4CXL _refine.pdbx_diffrn_id 1 _refine.pdbx_TLS_residual_ADP_flag . _refine.ls_number_reflns_obs 12441 _refine.ls_number_reflns_all . _refine.pdbx_ls_sigma_I . _refine.pdbx_ls_sigma_F . _refine.pdbx_data_cutoff_high_absF . _refine.pdbx_data_cutoff_low_absF . _refine.pdbx_data_cutoff_high_rms_absF . _refine.ls_d_res_low 39.33 _refine.ls_d_res_high 1.5 _refine.ls_percent_reflns_obs 99.98 _refine.ls_R_factor_obs 0.1683 _refine.ls_R_factor_all . _refine.ls_R_factor_R_work 0.16694 _refine.ls_R_factor_R_free 0.19713 _refine.ls_R_factor_R_free_error . _refine.ls_R_factor_R_free_error_details . _refine.ls_percent_reflns_R_free 4.9 _refine.ls_number_reflns_R_free 640 _refine.ls_number_parameters . _refine.ls_number_restraints . _refine.occupancy_min . _refine.occupancy_max . _refine.correlation_coeff_Fo_to_Fc 0.975 _refine.correlation_coeff_Fo_to_Fc_free 0.966 _refine.B_iso_mean 26.337 _refine.aniso_B[1][1] 0 _refine.aniso_B[2][2] 0 _refine.aniso_B[3][3] 0 _refine.aniso_B[1][2] 0 _refine.aniso_B[1][3] 0 _refine.aniso_B[2][3] 0 _refine.solvent_model_details MASK _refine.solvent_model_param_ksol . _refine.solvent_model_param_bsol . _refine.pdbx_solvent_vdw_probe_radii 1.2000000000000002 _refine.pdbx_solvent_ion_probe_radii 0.8 _refine.pdbx_solvent_shrinkage_radii 0.8 _refine.pdbx_ls_cross_valid_method THROUGHOUT _refine.details 'HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. U VALUES REFINED INDIVIDUALLY. B30 THR IS NOT VISIBLE AND NOT MODELLED' _refine.pdbx_starting_model 'PDB ENTRY 1MSO' _refine.pdbx_method_to_determine_struct 'MOLECULAR REPLACEMENT' _refine.pdbx_isotropic_thermal_model . _refine.pdbx_stereochemistry_target_values 'MAXIMUM LIKELIHOOD' _refine.pdbx_stereochem_target_val_spec_case . _refine.pdbx_R_Free_selection_details RANDOM _refine.pdbx_overall_ESU_R 0.054 _refine.pdbx_overall_ESU_R_Free 0.059000000000000004 _refine.overall_SU_ML 0.042 _refine.pdbx_overall_phase_error . _refine.overall_SU_B 1.1320000000000001 _refine.overall_SU_R_Cruickshank_DPI . _refine.pdbx_overall_SU_R_free_Cruickshank_DPI . _refine.pdbx_overall_SU_R_Blow_DPI . _refine.pdbx_overall_SU_R_free_Blow_DPI . # _refine_hist.pdbx_refine_id 'X-RAY DIFFRACTION' _refine_hist.cycle_id LAST _refine_hist.pdbx_number_atoms_protein 397 _refine_hist.pdbx_number_atoms_nucleic_acid 0 _refine_hist.pdbx_number_atoms_ligand 1 _refine_hist.number_atoms_solvent 57 _refine_hist.number_atoms_total 455 _refine_hist.d_res_high 1.5 _refine_hist.d_res_low 39.33 # loop_ _refine_ls_restr.type _refine_ls_restr.dev_ideal _refine_ls_restr.dev_ideal_target _refine_ls_restr.weight _refine_ls_restr.number _refine_ls_restr.pdbx_refine_id _refine_ls_restr.pdbx_restraint_function r_bond_refined_d 0.033 0.019 . 439 'X-RAY DIFFRACTION' . r_bond_other_d 0.002 0.02 . 403 'X-RAY DIFFRACTION' . r_angle_refined_deg 2.7840000000000003 1.954 . 603 'X-RAY DIFFRACTION' . r_angle_other_deg 1.191 3 . 933 'X-RAY DIFFRACTION' . r_dihedral_angle_1_deg 6.593 5 . 57 'X-RAY DIFFRACTION' . r_dihedral_angle_2_deg 42.958 24.5 . 20 'X-RAY DIFFRACTION' . r_dihedral_angle_3_deg 14.203000000000001 15 . 72 'X-RAY DIFFRACTION' . r_dihedral_angle_4_deg 37.422000000000004 15 . 1 'X-RAY DIFFRACTION' . r_chiral_restr 0.188 0.2 . 67 'X-RAY DIFFRACTION' . r_gen_planes_refined 0.013000000000000001 0.02 . 504 'X-RAY DIFFRACTION' . r_gen_planes_other 0.002 0.02 . 109 'X-RAY DIFFRACTION' . r_nbd_refined . . . . 'X-RAY DIFFRACTION' . r_nbd_other . . . . 'X-RAY DIFFRACTION' . r_nbtor_refined . . . . 'X-RAY DIFFRACTION' . r_nbtor_other . . . . 'X-RAY DIFFRACTION' . r_xyhbond_nbd_refined . . . . 'X-RAY DIFFRACTION' . r_xyhbond_nbd_other . . . . 'X-RAY DIFFRACTION' . r_metal_ion_refined . . . . 'X-RAY DIFFRACTION' . r_metal_ion_other . . . . 'X-RAY DIFFRACTION' . r_symmetry_vdw_refined . . . . 'X-RAY DIFFRACTION' . r_symmetry_vdw_other . . . . 'X-RAY DIFFRACTION' . r_symmetry_hbond_refined . . . . 'X-RAY DIFFRACTION' . r_symmetry_hbond_other . . . . 'X-RAY DIFFRACTION' . r_symmetry_metal_ion_refined . . . . 'X-RAY DIFFRACTION' . r_symmetry_metal_ion_other . . . . 'X-RAY DIFFRACTION' . r_mcbond_it 3.0660000000000003 2.275 . 211 'X-RAY DIFFRACTION' . r_mcbond_other 2.96 2.254 . 210 'X-RAY DIFFRACTION' . r_mcangle_it 4.444 3.372 . 263 'X-RAY DIFFRACTION' . r_mcangle_other . . . . 'X-RAY DIFFRACTION' . r_scbond_it 3.939 2.693 . 228 'X-RAY DIFFRACTION' . r_scbond_other . . . . 'X-RAY DIFFRACTION' . r_scangle_it . . . . 'X-RAY DIFFRACTION' . r_scangle_other . . . . 'X-RAY DIFFRACTION' . r_long_range_B_refined . . . . 'X-RAY DIFFRACTION' . r_long_range_B_other . . . . 'X-RAY DIFFRACTION' . r_rigid_bond_restr . . . . 'X-RAY DIFFRACTION' . r_sphericity_free . . . . 'X-RAY DIFFRACTION' . r_sphericity_bonded . . . . 'X-RAY DIFFRACTION' . # _refine_ls_shell.pdbx_refine_id 'X-RAY DIFFRACTION' _refine_ls_shell.pdbx_total_number_of_bins_used 20 _refine_ls_shell.d_res_high 1.502 _refine_ls_shell.d_res_low 1.541 _refine_ls_shell.number_reflns_R_work 893 _refine_ls_shell.R_factor_R_work 0.245 _refine_ls_shell.percent_reflns_obs 100 _refine_ls_shell.R_factor_R_free 0.23700000000000002 _refine_ls_shell.R_factor_R_free_error . _refine_ls_shell.percent_reflns_R_free . _refine_ls_shell.number_reflns_R_free 44 _refine_ls_shell.number_reflns_all . _refine_ls_shell.R_factor_all . # _struct.entry_id 4CXL _struct.title 'Human insulin analogue (D-ProB8)-insulin' _struct.pdbx_descriptor 'INSULIN A CHAIN, INSULIN B CHAIN' # _struct_keywords.entry_id 4CXL _struct_keywords.text HORMONE,DIABETES _struct_keywords.pdbx_keywords HORMONE # loop_ _struct_asym.details _struct_asym.entity_id _struct_asym.id _struct_asym.pdbx_modified _struct_asym.pdbx_blank_PDB_chainid_flag ? 1 A N N ? 2 B N N ? 3 C N N ? 4 D N N ? 4 E N N # _struct_biol.id 1 # loop_ _struct_conf.conf_type_id _struct_conf.id _struct_conf.beg_label_comp_id _struct_conf.beg_label_seq_id _struct_conf.pdbx_beg_PDB_ins_code _struct_conf.beg_label_asym_id _struct_conf.beg_label_entity_id _struct_conf.beg_auth_comp_id _struct_conf.beg_auth_seq_id _struct_conf.beg_auth_asym_id _struct_conf.end_label_comp_id _struct_conf.end_label_seq_id _struct_conf.pdbx_end_PDB_ins_code _struct_conf.end_label_asym_id _struct_conf.end_label_entity_id _struct_conf.end_auth_comp_id _struct_conf.end_auth_seq_id _struct_conf.end_auth_asym_id _struct_conf.pdbx_PDB_helix_class _struct_conf.details _struct_conf.pdbx_PDB_helix_length helx_p helx_p1 GLY 1 . A 1 GLY 1 A CYS 7 . A 1 CYS 7 A 1 ? 7 helx_p helx_p2 SER 12 . A 1 SER 12 A ASN 18 . A 1 ASN 18 A 1 ? 7 helx_p helx_p3 DPR 8 . B 2 DPR 8 B GLY 20 . B 2 GLY 20 B 1 ? 13 helx_p helx_p4 GLU 21 . B 2 GLU 21 B GLY 23 . B 2 GLY 23 B 5 ? 3 # _struct_conf_type.id HELX_P _struct_conf_type.criteria . _struct_conf_type.reference . # loop_ _struct_conn.conn_type_id _struct_conn.details _struct_conn.id _struct_conn.ptnr1_label_asym_id _struct_conn.ptnr1_label_atom_id _struct_conn.ptnr1_label_comp_id _struct_conn.ptnr1_label_seq_id _struct_conn.ptnr1_auth_asym_id _struct_conn.ptnr1_auth_comp_id _struct_conn.ptnr1_auth_seq_id _struct_conn.ptnr1_symmetry _struct_conn.ptnr2_label_asym_id _struct_conn.ptnr2_label_atom_id _struct_conn.ptnr2_label_comp_id _struct_conn.ptnr2_label_seq_id _struct_conn.ptnr2_auth_asym_id _struct_conn.ptnr2_auth_comp_id _struct_conn.ptnr2_auth_seq_id _struct_conn.ptnr2_symmetry _struct_conn.pdbx_ptnr1_PDB_ins_code _struct_conn.pdbx_ptnr1_label_alt_id _struct_conn.pdbx_ptnr1_standard_comp_id _struct_conn.pdbx_ptnr2_PDB_ins_code _struct_conn.pdbx_ptnr2_label_alt_id _struct_conn.pdbx_ptnr3_PDB_ins_code _struct_conn.pdbx_ptnr3_label_alt_id _struct_conn.pdbx_ptnr3_label_asym_id _struct_conn.pdbx_ptnr3_label_atom_id _struct_conn.pdbx_ptnr3_label_comp_id _struct_conn.pdbx_ptnr3_label_seq_id _struct_conn.pdbx_PDB_id _struct_conn.pdbx_dist_value _struct_conn.pdbx_value_order disulf ? disulf1 A SG CYS 6 A CYS 6 1_555 A SG CYS 11 A CYS 11 1_555 ? ? ? ? ? ? ? ? ? ? ? ? 2.124 ? disulf ? disulf2 A SG CYS 7 A CYS 7 1_555 B SG CYS 7 B CYS 7 1_555 ? ? ? ? ? ? ? ? ? ? ? ? 1.956 ? disulf ? disulf3 A SG CYS 20 A CYS 20 1_555 B SG CYS 19 B CYS 19 1_555 ? ? ? ? ? ? ? ? ? ? ? ? 2.057 ? covale ? covale1 B C CYS 7 B CYS 7 1_555 B N DPR 8 B DPR 8 1_555 ? ? ? ? ? ? ? ? ? ? ? ? 1.271 ? covale ? covale2 B C DPR 8 B DPR 8 1_555 B N SER 9 B SER 9 1_555 ? ? ? ? ? ? ? ? ? ? ? ? 1.349 ? # loop_ _struct_conn_type.criteria _struct_conn_type.id _struct_conn_type.reference ? disulf ? ? covale ? # _database_PDB_matrix.entry_id 4CXL _database_PDB_matrix.origx[1][1] 1 _database_PDB_matrix.origx[1][2] 0 _database_PDB_matrix.origx[1][3] 0 _database_PDB_matrix.origx[2][1] 0 _database_PDB_matrix.origx[2][2] 1 _database_PDB_matrix.origx[2][3] 0 _database_PDB_matrix.origx[3][1] 0 _database_PDB_matrix.origx[3][2] 0 _database_PDB_matrix.origx[3][3] 1 _database_PDB_matrix.origx_vector[1] 0 _database_PDB_matrix.origx_vector[2] 0 _database_PDB_matrix.origx_vector[3] 0 # _atom_sites.entry_id 4CXL _atom_sites.fract_transf_matrix[1][1] 0.012713 _atom_sites.fract_transf_matrix[1][2] 0 _atom_sites.fract_transf_matrix[1][3] 0 _atom_sites.fract_transf_matrix[2][1] 0 _atom_sites.fract_transf_matrix[2][2] 0.012713 _atom_sites.fract_transf_matrix[2][3] 0 _atom_sites.fract_transf_matrix[3][1] 0 _atom_sites.fract_transf_matrix[3][2] 0 _atom_sites.fract_transf_matrix[3][3] 0.012713 _atom_sites.fract_transf_vector[1] 0 _atom_sites.fract_transf_vector[2] 0 _atom_sites.fract_transf_vector[3] 0 # loop_ _atom_type.symbol C CL N O S # loop_ _atom_site.group_PDB _atom_site.id _atom_site.type_symbol _atom_site.label_atom_id _atom_site.label_comp_id _atom_site.label_seq_id _atom_site.label_alt_id _atom_site.pdbx_PDB_ins_code _atom_site.label_asym_id _atom_site.label_entity_id _atom_site.Cartn_x _atom_site.Cartn_y _atom_site.Cartn_z _atom_site.occupancy _atom_site.B_iso_or_equiv _atom_site.pdbx_formal_charge _atom_site.auth_atom_id _atom_site.auth_comp_id _atom_site.auth_seq_id _atom_site.auth_asym_id _atom_site.pdbx_PDB_model_num ATOM 1 N N GLY 1 . . A 1 -13.933 8.292 7.362 1 40.66 ? N GLY 1 A 1 ATOM 2 C CA GLY 1 . . A 1 -13.909 6.998 8.119 1 36.77 ? CA GLY 1 A 1 ATOM 3 C C GLY 1 . . A 1 -15.338 6.439 8.015 1 33.64 ? C GLY 1 A 1 ATOM 4 O O GLY 1 . . A 1 -16.062 6.662 7.02 1 28.92 ? O GLY 1 A 1 ATOM 5 N N ILE 2 . . A 1 -15.76 5.766 9.067 1 27.55 ? N ILE 2 A 1 ATOM 6 C CA ILE 2 . . A 1 -16.959 4.952 8.96 1 25.01 ? CA ILE 2 A 1 ATOM 7 C C ILE 2 . . A 1 -18.162 5.736 8.609 1 22.85 ? C ILE 2 A 1 ATOM 8 O O ILE 2 . . A 1 -19.125 5.291 7.998 1 20.97 ? O ILE 2 A 1 ATOM 9 C CB ILE 2 . . A 1 -17.15 4.06 10.176 1 25.01 ? CB ILE 2 A 1 ATOM 10 C CG1 ILE 2 . . A 1 -18.149 2.962 9.904 1 22.85 ? CG1 ILE 2 A 1 ATOM 11 C CG2 ILE 2 . . A 1 -17.536 4.888 11.466 1 26.22 ? CG2 ILE 2 A 1 ATOM 12 C CD1 ILE 2 . . A 1 -18.352 2.025 11.05 1 24.5 ? CD1 ILE 2 A 1 ATOM 13 N N VAL 3 . . A 1 -18.286 6.951 9.146 1 26.89 ? N VAL 3 A 1 ATOM 14 C CA VAL 3 . . A 1 -19.458 7.708 8.897 1 24.16 ? CA VAL 3 A 1 ATOM 15 C C VAL 3 . . A 1 -19.611 8.122 7.383 1 23.79 ? C VAL 3 A 1 ATOM 16 O O VAL 3 . . A 1 -20.755 8.061 6.82 1 24.32 ? O VAL 3 A 1 ATOM 17 C CB VAL 3 . . A 1 -19.478 8.958 9.856 1 29.35 ? CB VAL 3 A 1 ATOM 18 C CG1 VAL 3 . . A 1 -20.577 9.875 9.409 1 31.54 ? CG1 VAL 3 A 1 ATOM 19 C CG2 VAL 3 . . A 1 -19.76 8.524 11.289 1 29.06 ? CG2 VAL 3 A 1 ATOM 20 N N GLU 4 . . A 1 -18.465 8.534 6.868 1 30.65 ? N GLU 4 A 1 ATOM 21 C CA GLU 4 . . A 1 -18.405 8.853 5.381 1 33.57 ? CA GLU 4 A 1 ATOM 22 C C GLU 4 . . A 1 -18.766 7.664 4.552 1 29.07 ? C GLU 4 A 1 ATOM 23 O O GLU 4 . . A 1 -19.569 7.794 3.578 1 31.58 ? O GLU 4 A 1 ATOM 24 C CB GLU 4 . . A 1 -17.059 9.45 4.998 1 36.82 ? CB GLU 4 A 1 ATOM 25 C CG GLU 4 . . A 1 -16.89 10.791 5.758 1 44.99 ? CG GLU 4 A 1 ATOM 26 C CD GLU 4 . . A 1 -16.675 10.684 7.316 1 41.81 ? CD GLU 4 A 1 ATOM 27 O OE1 GLU 4 . . A 1 -15.919 9.761 7.859 1 39.47 ? OE1 GLU 4 A 1 ATOM 28 O OE2 GLU 4 . . A 1 -17.21 11.637 7.934 1 56.85 ? OE2 GLU 4 A 1 ATOM 29 N N GLN 5 . . A 1 -18.257 6.503 4.935 1 24.65 ? N GLN 5 A 1 ATOM 30 C CA GLN 5 . . A 1 -18.494 5.271 4.175 1 22.55 ? CA GLN 5 A 1 ATOM 31 C C GLN 5 . . A 1 -19.832 4.621 4.279 1 27.93 ? C GLN 5 A 1 ATOM 32 O O GLN 5 . . A 1 -20.335 3.962 3.398 1 25.49 ? O GLN 5 A 1 ATOM 33 C CB GLN 5 . . A 1 -17.432 4.275 4.468 1 23.08 ? CB GLN 5 A 1 ATOM 34 C CG GLN 5 . . A 1 -15.976 4.791 4.244 1 28.37 ? CG GLN 5 A 1 ATOM 35 C CD GLN 5 . . A 1 -15.697 5.473 2.847 1 32.3 ? CD GLN 5 A 1 ATOM 36 O OE1 GLN 5 . . A 1 -14.987 6.513 2.76 1 37.81 ? OE1 GLN 5 A 1 ATOM 37 N NE2 GLN 5 . . A 1 -16.403 5.019 1.822 1 24.96 ? NE2 GLN 5 A 1 ATOM 38 N N CYS 6 . . A 1 -20.463 4.713 5.501 1 20.69 ? N CYS 6 A 1 ATOM 39 C CA CYS 6 . . A 1 -21.625 3.952 5.766 1 19.96 ? CA CYS 6 A 1 ATOM 40 C C CYS 6 . . A 1 -22.916 4.731 6.058 1 17.67 ? C CYS 6 A 1 ATOM 41 O O CYS 6 . . A 1 -23.99 4.21 5.979 1 19.23 ? O CYS 6 A 1 ATOM 42 C CB CYS 6 . . A 1 -21.379 3.031 7.018 1 19.84 ? CB CYS 6 A 1 ATOM 43 S SG CYS 6 . . A 1 -20.414 1.598 6.484 1 22.62 ? SG CYS 6 A 1 ATOM 44 N N CYS 7 . . A 1 -22.79 6.061 6.392 1 21.67 ? N CYS 7 A 1 ATOM 45 C CA CYS 7 . . A 1 -23.92 6.95 6.648 1 21.46 ? CA CYS 7 A 1 ATOM 46 C C CYS 7 . . A 1 -24.186 7.961 5.476 1 21.17 ? C CYS 7 A 1 ATOM 47 O O CYS 7 . . A 1 -25.29 7.998 5.024 1 24.03 ? O CYS 7 A 1 ATOM 48 C CB CYS 7 . . A 1 -23.633 7.652 7.976 1 24.29 ? CB CYS 7 A 1 ATOM 49 S SG CYS 7 . . A 1 -24.757 9.06 8.383 1 27.67 ? SG CYS 7 A 1 ATOM 50 N N THR 8 . . A 1 -23.103 8.71 5.146 1 24.18 ? N THR 8 A 1 ATOM 51 C CA THR 8 . . A 1 -23.163 9.7 4.037 1 28.03 ? CA THR 8 A 1 ATOM 52 C C THR 8 . . A 1 -23.197 8.929 2.682 1 28.99 ? C THR 8 A 1 ATOM 53 O O THR 8 . . A 1 -23.749 9.436 1.727 1 34.94 ? O THR 8 A 1 ATOM 54 C CB THR 8 . . A 1 -22.136 10.822 4.205 1 26.47 ? CB THR 8 A 1 ATOM 55 O OG1 THR 8 . . A 1 -20.864 10.392 4.104 1 36.66 ? OG1 THR 8 A 1 ATOM 56 C CG2 THR 8 . . A 1 -22.201 11.395 5.549 1 35.02 ? CG2 THR 8 A 1 ATOM 57 N N SER 9 . . A 1 -22.619 7.731 2.622 1 26.84 ? N SER 9 A 1 ATOM 58 C CA SER 9 A . A 1 -22.719 6.822 1.461 0.5 24.85 ? CA SER 9 A 1 ATOM 59 C CA SER 9 B . A 1 -22.818 6.836 1.463 0.5 22.96 ? CA SER 9 A 1 ATOM 60 C C SER 9 . . A 1 -23.25 5.455 1.902 1 23.35 ? C SER 9 A 1 ATOM 61 O O SER 9 . . A 1 -23.388 5.214 3.128 1 22.04 ? O SER 9 A 1 ATOM 62 C CB SER 9 A . A 1 -21.322 6.591 0.867 0.5 25.76 ? CB SER 9 A 1 ATOM 63 C CB SER 9 B . A 1 -21.513 6.741 0.678 0.5 23.33 ? CB SER 9 A 1 ATOM 64 O OG SER 9 A . A 1 -20.515 7.76 0.828 0.5 28.02 ? OG SER 9 A 1 ATOM 65 O OG SER 9 B . A 1 -20.442 6.129 1.407 0.5 20.01 ? OG SER 9 A 1 ATOM 66 N N ILE 10 . . A 1 -23.486 4.529 0.997 1 21.68 ? N ILE 10 A 1 ATOM 67 C CA ILE 10 . . A 1 -24.095 3.252 1.302 1 21.58 ? CA ILE 10 A 1 ATOM 68 C C ILE 10 . . A 1 -23.033 2.273 1.877 1 21.01 ? C ILE 10 A 1 ATOM 69 O O ILE 10 . . A 1 -21.954 2.118 1.364 1 20.75 ? O ILE 10 A 1 ATOM 70 C CB ILE 10 . . A 1 -24.779 2.622 0.049 1 22.25 ? CB ILE 10 A 1 ATOM 71 C CG1 ILE 10 . . A 1 -25.949 3.521 -0.379 1 22.6 ? CG1 ILE 10 A 1 ATOM 72 C CG2 ILE 10 . . A 1 -25.343 1.278 0.304 1 25.14 ? CG2 ILE 10 A 1 ATOM 73 C CD1 ILE 10 . . A 1 -26.447 3.251 -1.765 1 31.71 ? CD1 ILE 10 A 1 ATOM 74 N N CYS 11 . . A 1 -23.358 1.703 3.048 1 20.09 ? N CYS 11 A 1 ATOM 75 C CA CYS 11 . . A 1 -22.538 0.741 3.658 1 19.51 ? CA CYS 11 A 1 ATOM 76 C C CYS 11 . . A 1 -22.376 -0.584 2.952 1 21.87 ? C CYS 11 A 1 ATOM 77 O O CYS 11 . . A 1 -23.061 -0.802 1.98 1 24.02 ? O CYS 11 A 1 ATOM 78 C CB CYS 11 . . A 1 -23.093 0.596 5.088 1 19.48 ? CB CYS 11 A 1 ATOM 79 S SG CYS 11 . . A 1 -21.876 0.059 6.406 1 22.91 ? SG CYS 11 A 1 ATOM 80 N N SER 12 . . A 1 -21.426 -1.398 3.42 1 22.17 ? N SER 12 A 1 ATOM 81 C CA SER 12 . . A 1 -21.18 -2.771 2.902 1 22.74 ? CA SER 12 A 1 ATOM 82 C C SER 12 . . A 1 -20.757 -3.626 4.082 1 19.5 ? C SER 12 A 1 ATOM 83 O O SER 12 . . A 1 -20.097 -3.159 5.051 1 19.44 ? O SER 12 A 1 ATOM 84 C CB SER 12 . . A 1 -20.094 -2.784 1.859 1 21.82 ? CB SER 12 A 1 ATOM 85 O OG SER 12 . . A 1 -18.754 -2.567 2.267 1 22.5 ? OG SER 12 A 1 ATOM 86 N N LEU 13 . . A 1 -20.963 -4.928 3.919 1 19.45 ? N LEU 13 A 1 ATOM 87 C CA LEU 13 . . A 1 -20.472 -5.93 4.905 1 18.36 ? CA LEU 13 A 1 ATOM 88 C C LEU 13 . . A 1 -19.008 -5.923 5.002 1 19.42 ? C LEU 13 A 1 ATOM 89 O O LEU 13 . . A 1 -18.357 -5.99 6.057 1 18.22 ? O LEU 13 A 1 ATOM 90 C CB LEU 13 . . A 1 -21.012 -7.29 4.619 1 18.09 ? CB LEU 13 A 1 ATOM 91 C CG LEU 13 . . A 1 -20.602 -8.393 5.569 1 17.53 ? CG LEU 13 A 1 ATOM 92 C CD1 LEU 13 . . A 1 -21.077 -8.162 7.011 1 17.51 ? CD1 LEU 13 A 1 ATOM 93 C CD2 LEU 13 . . A 1 -21.124 -9.705 5.011 1 16.76 ? CD2 LEU 13 A 1 ATOM 94 N N TYR 14 . . A 1 -18.325 -5.8 3.832 1 19.49 ? N TYR 14 A 1 ATOM 95 C CA TYR 14 . . A 1 -16.953 -5.742 3.741 1 20.91 ? CA TYR 14 A 1 ATOM 96 C C TYR 14 . . A 1 -16.328 -4.676 4.657 1 20.35 ? C TYR 14 A 1 ATOM 97 O O TYR 14 . . A 1 -15.366 -4.875 5.364 1 22.94 ? O TYR 14 A 1 ATOM 98 C CB TYR 14 . . A 1 -16.639 -5.456 2.197 1 26.2 ? CB TYR 14 A 1 ATOM 99 C CG TYR 14 . . A 1 -15.208 -5.456 1.977 1 25.47 ? CG TYR 14 A 1 ATOM 100 C CD1 TYR 14 . . A 1 -14.364 -4.368 2.361 1 27.67 ? CD1 TYR 14 A 1 ATOM 101 C CD2 TYR 14 . . A 1 -14.623 -6.596 1.509 1 28.26 ? CD2 TYR 14 A 1 ATOM 102 C CE1 TYR 14 . . A 1 -13.004 -4.386 2.218 1 32.31 ? CE1 TYR 14 A 1 ATOM 103 C CE2 TYR 14 . . A 1 -13.227 -6.638 1.337 1 29.33 ? CE2 TYR 14 A 1 ATOM 104 C CZ TYR 14 . . A 1 -12.432 -5.558 1.75 1 29.08 ? CZ TYR 14 A 1 ATOM 105 O OH TYR 14 . . A 1 -11.062 -5.599 1.565 1 38.4 ? OH TYR 14 A 1 ATOM 106 N N GLN 15 A . A 1 -16.892 -3.469 4.544 0.5 20.48 ? N GLN 15 A 1 ATOM 107 N N GLN 15 B . A 1 -16.975 -3.49 4.55 0.5 21.8 ? N GLN 15 A 1 ATOM 108 C CA GLN 15 A . A 1 -16.359 -2.409 5.348 0.5 18.8 ? CA GLN 15 A 1 ATOM 109 C CA GLN 15 B . A 1 -16.642 -2.266 5.296 0.5 22.18 ? CA GLN 15 A 1 ATOM 110 C C GLN 15 A . A 1 -16.743 -2.585 6.822 0.5 15.73 ? C GLN 15 A 1 ATOM 111 C C GLN 15 B . A 1 -16.912 -2.317 6.825 0.5 19.08 ? C GLN 15 A 1 ATOM 112 O O GLN 15 A . A 1 -15.835 -2.404 7.614 0.5 17.63 ? O GLN 15 A 1 ATOM 113 O O GLN 15 B . A 1 -16.263 -1.681 7.659 0.5 18.99 ? O GLN 15 A 1 ATOM 114 C CB GLN 15 A . A 1 -16.787 -1.001 4.855 0.5 18.91 ? CB GLN 15 A 1 ATOM 115 C CB GLN 15 B . A 1 -17.457 -1.089 4.706 0.5 23.62 ? CB GLN 15 A 1 ATOM 116 C CG GLN 15 A . A 1 -16.278 -0.713 3.434 0.5 20.06 ? CG GLN 15 A 1 ATOM 117 C CG GLN 15 B . A 1 -16.888 -0.606 3.342 0.5 28.03 ? CG GLN 15 A 1 ATOM 118 C CD GLN 15 A . A 1 -16.613 0.692 2.972 0.5 19.71 ? CD GLN 15 A 1 ATOM 119 C CD GLN 15 B . A 1 -15.463 -0.159 3.496 0.5 29.77 ? CD GLN 15 A 1 ATOM 120 O OE1 GLN 15 A . A 1 -15.933 1.697 3.388 0.5 21.62 ? OE1 GLN 15 A 1 ATOM 121 O OE1 GLN 15 B . A 1 -15.188 0.558 4.473 0.5 36.52 ? OE1 GLN 15 A 1 ATOM 122 N NE2 GLN 15 A . A 1 -17.628 0.829 2.161 0.5 18.57 ? NE2 GLN 15 A 1 ATOM 123 N NE2 GLN 15 B . A 1 -14.515 -0.628 2.613 0.5 33.05 ? NE2 GLN 15 A 1 ATOM 124 N N LEU 16 . . A 1 -18.035 -2.917 7.115 1 18.3 ? N LEU 16 A 1 ATOM 125 C CA LEU 16 . . A 1 -18.328 -3.119 8.565 1 17.28 ? CA LEU 16 A 1 ATOM 126 C C LEU 16 . . A 1 -17.361 -4.053 9.219 1 18.25 ? C LEU 16 A 1 ATOM 127 O O LEU 16 . . A 1 -16.94 -3.833 10.38 1 17.78 ? O LEU 16 A 1 ATOM 128 C CB LEU 16 . . A 1 -19.749 -3.496 8.765 1 17.28 ? CB LEU 16 A 1 ATOM 129 C CG LEU 16 . . A 1 -20.808 -2.513 8.473 1 18.7 ? CG LEU 16 A 1 ATOM 130 C CD1 LEU 16 . . A 1 -22.148 -3.16 8.462 1 21.26 ? CD1 LEU 16 A 1 ATOM 131 C CD2 LEU 16 . . A 1 -20.804 -1.397 9.537 1 21.79 ? CD2 LEU 16 A 1 ATOM 132 N N GLU 17 . . A 1 -17.001 -5.199 8.579 1 16.2 ? N GLU 17 A 1 ATOM 133 C CA GLU 17 . . A 1 -16.153 -6.129 9.169 1 16.34 ? CA GLU 17 A 1 ATOM 134 C C GLU 17 . . A 1 -14.712 -5.637 9.485 1 16.77 ? C GLU 17 A 1 ATOM 135 O O GLU 17 . . A 1 -14.071 -6.2 10.401 1 20.87 ? O GLU 17 A 1 ATOM 136 C CB GLU 17 . . A 1 -16.102 -7.515 8.412 1 18.18 ? CB GLU 17 A 1 ATOM 137 C CG GLU 17 . . A 1 -17.343 -8.285 8.549 1 17.72 ? CG GLU 17 A 1 ATOM 138 C CD GLU 17 . . A 1 -17.246 -9.735 8.216 1 19.29 ? CD GLU 17 A 1 ATOM 139 O OE1 GLU 17 . . A 1 -16.265 -10.191 7.587 1 19.71 ? OE1 GLU 17 A 1 ATOM 140 O OE2 GLU 17 . . A 1 -18.138 -10.536 8.558 1 18.44 ? OE2 GLU 17 A 1 ATOM 141 N N ASN 18 . . A 1 -14.358 -4.613 8.768 1 18.59 ? N ASN 18 A 1 ATOM 142 C CA ASN 18 . . A 1 -13.064 -3.995 9.045 1 20.01 ? CA ASN 18 A 1 ATOM 143 C C ASN 18 . . A 1 -13.014 -3.396 10.447 1 21.85 ? C ASN 18 A 1 ATOM 144 O O ASN 18 . . A 1 -11.922 -3.175 10.966 1 25.24 ? O ASN 18 A 1 ATOM 145 C CB ASN 18 . . A 1 -12.729 -2.931 8.076 1 24.35 ? CB ASN 18 A 1 ATOM 146 C CG ASN 18 . . A 1 -12.174 -3.488 6.75 1 29.37 ? CG ASN 18 A 1 ATOM 147 O OD1 ASN 18 . . A 1 -11.645 -4.602 6.709 1 29.64 ? OD1 ASN 18 A 1 ATOM 148 N ND2 ASN 18 . . A 1 -12.39 -2.766 5.77 1 30.51 ? ND2 ASN 18 A 1 ATOM 149 N N TYR 19 . . A 1 -14.176 -3.086 11.027 1 19.17 ? N TYR 19 A 1 ATOM 150 C CA TYR 19 . . A 1 -14.242 -2.513 12.399 1 22.03 ? CA TYR 19 A 1 ATOM 151 C C TYR 19 . . A 1 -14.505 -3.541 13.452 1 18.85 ? C TYR 19 A 1 ATOM 152 O O TYR 19 . . A 1 -14.563 -3.17 14.677 1 22.53 ? O TYR 19 A 1 ATOM 153 C CB TYR 19 . . A 1 -15.224 -1.355 12.414 1 16.02 ? CB TYR 19 A 1 ATOM 154 C CG TYR 19 . . A 1 -14.925 -0.24 11.534 1 21.6 ? CG TYR 19 A 1 ATOM 155 C CD1 TYR 19 . . A 1 -13.945 0.695 11.905 1 24.79 ? CD1 TYR 19 A 1 ATOM 156 C CD2 TYR 19 . . A 1 -15.409 -0.23 10.24 1 24.2 ? CD2 TYR 19 A 1 ATOM 157 C CE1 TYR 19 . . A 1 -13.613 1.666 11.022 1 28.99 ? CE1 TYR 19 A 1 ATOM 158 C CE2 TYR 19 . . A 1 -15.011 0.756 9.339 1 25.55 ? CE2 TYR 19 A 1 ATOM 159 C CZ TYR 19 . . A 1 -14.113 1.686 9.801 1 26.71 ? CZ TYR 19 A 1 ATOM 160 O OH TYR 19 . . A 1 -13.679 2.736 8.993 1 37.55 ? OH TYR 19 A 1 ATOM 161 N N CYS 20 . . A 1 -14.644 -4.866 13.218 1 18.92 ? N CYS 20 A 1 ATOM 162 C CA CYS 20 . . A 1 -14.758 -5.871 14.196 1 19.59 ? CA CYS 20 A 1 ATOM 163 C C CYS 20 . . A 1 -13.373 -6.11 14.819 1 24.37 ? C CYS 20 A 1 ATOM 164 O O CYS 20 . . A 1 -12.31 -5.913 14.152 1 25.1 ? O CYS 20 A 1 ATOM 165 C CB CYS 20 . . A 1 -15.251 -7.134 13.572 1 21.77 ? CB CYS 20 A 1 ATOM 166 S SG CYS 20 . . A 1 -16.78 -7.148 12.791 1 19.5 ? SG CYS 20 A 1 ATOM 167 N N ASN 21 . . A 1 -13.35 -6.435 16.109 1 25.53 ? N ASN 21 A 1 ATOM 168 C CA ASN 21 . . A 1 -12.078 -6.782 16.762 1 29.23 ? CA ASN 21 A 1 ATOM 169 C C ASN 21 . . A 1 -11.669 -8.192 16.221 1 33.18 ? C ASN 21 A 1 ATOM 170 O O ASN 21 . . A 1 -12.49 -9.019 15.696 1 31.89 ? O ASN 21 A 1 ATOM 171 C CB ASN 21 . . A 1 -12.241 -6.781 18.324 1 28.3 ? CB ASN 21 A 1 ATOM 172 C CG ASN 21 . . A 1 -12.539 -5.443 18.881 1 25.98 ? CG ASN 21 A 1 ATOM 173 O OD1 ASN 21 . . A 1 -12.008 -4.443 18.514 1 30.1 ? OD1 ASN 21 A 1 ATOM 174 N ND2 ASN 21 . . A 1 -13.524 -5.434 19.797 1 26.16 ? ND2 ASN 21 A 1 ATOM 175 O OXT ASN 21 . . A 1 -10.505 -8.485 16.513 1 41.51 ? OXT ASN 21 A 1 ATOM 176 N N PHE 1 . . B 2 -29.772 -5.78 5.834 1 38.71 ? N PHE 1 B 1 ATOM 177 C CA PHE 1 . . B 2 -29.805 -4.649 6.773 1 39.79 ? CA PHE 1 B 1 ATOM 178 C C PHE 1 . . B 2 -28.498 -3.904 6.503 1 26.85 ? C PHE 1 B 1 ATOM 179 O O PHE 1 . . B 2 -28.444 -2.691 6.896 1 37.19 ? O PHE 1 B 1 ATOM 180 C CB PHE 1 . . B 2 -29.994 -5.044 8.323 1 43.34 ? CB PHE 1 B 1 ATOM 181 C CG PHE 1 . . B 2 -28.966 -6.025 8.871 1 38.87 ? CG PHE 1 B 1 ATOM 182 C CD1 PHE 1 . . B 2 -28.952 -7.354 8.504 1 46.54 ? CD1 PHE 1 B 1 ATOM 183 C CD2 PHE 1 . . B 2 -28.008 -5.601 9.707 1 41.03 ? CD2 PHE 1 B 1 ATOM 184 C CE1 PHE 1 . . B 2 -28 -8.247 8.968 1 42.83 ? CE1 PHE 1 B 1 ATOM 185 C CE2 PHE 1 . . B 2 -27.058 -6.494 10.176 1 35.35 ? CE2 PHE 1 B 1 ATOM 186 C CZ PHE 1 . . B 2 -27.051 -7.786 9.826 1 37.65 ? CZ PHE 1 B 1 ATOM 187 N N VAL 2 . . B 2 -27.443 -4.52 5.88 1 26.07 ? N VAL 2 B 1 ATOM 188 C CA VAL 2 . . B 2 -26.184 -3.749 5.86 1 24.37 ? CA VAL 2 B 1 ATOM 189 C C VAL 2 . . B 2 -25.927 -2.842 4.641 1 26.34 ? C VAL 2 B 1 ATOM 190 O O VAL 2 . . B 2 -25.167 -1.898 4.716 1 23.8 ? O VAL 2 B 1 ATOM 191 C CB VAL 2 . . B 2 -24.92 -4.525 6.12 1 25.6 ? CB VAL 2 B 1 ATOM 192 C CG1 VAL 2 . . B 2 -25.055 -5.372 7.435 1 25.82 ? CG1 VAL 2 B 1 ATOM 193 C CG2 VAL 2 . . B 2 -24.596 -5.467 5.001 1 33.14 ? CG2 VAL 2 B 1 ATOM 194 N N ASN 3 . . B 2 -26.684 -3.084 3.558 1 25.81 ? N ASN 3 B 1 ATOM 195 C CA ASN 3 . . B 2 -26.338 -2.44 2.294 1 28.23 ? CA ASN 3 B 1 ATOM 196 C C ASN 3 . . B 2 -27.246 -1.237 2.066 1 30.5 ? C ASN 3 B 1 ATOM 197 O O ASN 3 . . B 2 -28.067 -1.155 1.198 1 33.05 ? O ASN 3 B 1 ATOM 198 C CB ASN 3 . . B 2 -26.316 -3.44 1.09 1 26.28 ? CB ASN 3 B 1 ATOM 199 C CG ASN 3 . . B 2 -25.259 -4.488 1.232 1 20.47 ? CG ASN 3 B 1 ATOM 200 O OD1 ASN 3 . . B 2 -25.712 -5.7 1.58 1 33.2 ? OD1 ASN 3 B 1 ATOM 201 N ND2 ASN 3 . . B 2 -24.095 -4.281 1.024 1 22.48 ? ND2 ASN 3 B 1 ATOM 202 N N GLN 4 . . B 2 -27.135 -0.271 2.982 1 23.92 ? N GLN 4 B 1 ATOM 203 C CA GLN 4 . . B 2 -27.941 0.932 2.997 1 23.43 ? CA GLN 4 B 1 ATOM 204 C C GLN 4 . . B 2 -27.19 1.998 3.803 1 21.48 ? C GLN 4 B 1 ATOM 205 O O GLN 4 . . B 2 -26.077 1.786 4.307 1 21.53 ? O GLN 4 B 1 ATOM 206 C CB GLN 4 . . B 2 -29.307 0.683 3.574 1 30.39 ? CB GLN 4 B 1 ATOM 207 C CG GLN 4 . . B 2 -29.202 0.204 5.027 1 32.69 ? CG GLN 4 B 1 ATOM 208 C CD GLN 4 . . B 2 -30.545 -0.13 5.737 1 48.57 ? CD GLN 4 B 1 ATOM 209 O OE1 GLN 4 . . B 2 -30.746 -1.235 6.299 1 49.07 ? OE1 GLN 4 B 1 ATOM 210 N NE2 GLN 4 . . B 2 -31.422 0.842 5.796 1 45.24 ? NE2 GLN 4 B 1 ATOM 211 N N HIS 5 . . B 2 -27.759 3.195 3.809 1 23.52 ? N HIS 5 B 1 ATOM 212 C CA HIS 5 . . B 2 -27.222 4.304 4.663 1 21.49 ? CA HIS 5 B 1 ATOM 213 C C HIS 5 . . B 2 -27.611 4.064 6.16 1 22.96 ? C HIS 5 B 1 ATOM 214 O O HIS 5 . . B 2 -28.768 3.78 6.435 1 25.35 ? O HIS 5 B 1 ATOM 215 C CB HIS 5 . . B 2 -27.91 5.614 4.298 1 24.06 ? CB HIS 5 B 1 ATOM 216 C CG HIS 5 . . B 2 -27.66 6.097 2.874 1 25.52 ? CG HIS 5 B 1 ATOM 217 N ND1 HIS 5 . . B 2 -26.571 6.838 2.541 1 29.29 ? ND1 HIS 5 B 1 ATOM 218 C CD2 HIS 5 . . B 2 -28.345 5.886 1.738 1 29.95 ? CD2 HIS 5 B 1 ATOM 219 C CE1 HIS 5 . . B 2 -26.589 7.085 1.225 1 29.36 ? CE1 HIS 5 B 1 ATOM 220 N NE2 HIS 5 . . B 2 -27.644 6.508 0.743 1 29.26 ? NE2 HIS 5 B 1 ATOM 221 N N LEU 6 . . B 2 -26.598 3.917 6.938 1 20.77 ? N LEU 6 B 1 ATOM 222 C CA LEU 6 . . B 2 -26.687 3.585 8.415 1 19.53 ? CA LEU 6 B 1 ATOM 223 C C LEU 6 . . B 2 -25.975 4.704 9.17 1 18.59 ? C LEU 6 B 1 ATOM 224 O O LEU 6 . . B 2 -24.801 4.936 9.112 1 19.62 ? O LEU 6 B 1 ATOM 225 C CB LEU 6 . . B 2 -26.022 2.239 8.643 1 20.76 ? CB LEU 6 B 1 ATOM 226 C CG LEU 6 . . B 2 -26.576 1.028 7.938 1 20.81 ? CG LEU 6 B 1 ATOM 227 C CD1 LEU 6 . . B 2 -25.623 -0.09 8.033 1 23.72 ? CD1 LEU 6 B 1 ATOM 228 C CD2 LEU 6 . . B 2 -27.925 0.835 8.466 1 26.47 ? CD2 LEU 6 B 1 ATOM 229 N N CYS 7 . . B 2 -26.784 5.491 9.984 1 19.64 ? N CYS 7 B 1 ATOM 230 C CA CYS 7 . . B 2 -26.28 6.612 10.662 1 21.46 ? CA CYS 7 B 1 ATOM 231 C C CYS 7 . . B 2 -26.494 6.556 12.219 1 16.78 ? C CYS 7 B 1 ATOM 232 O O CYS 7 . . B 2 -27.487 5.953 12.588 1 19.55 ? O CYS 7 B 1 ATOM 233 C CB CYS 7 . . B 2 -26.878 7.936 10.187 1 21.05 ? CB CYS 7 B 1 ATOM 234 S SG CYS 7 . . B 2 -26.544 8.265 8.367 1 27.52 ? SG CYS 7 B 1 HETATM 235 N N DPR 8 . . B 2 -25.569 7.08 12.916 1 15.79 ? N DPR 8 B 1 HETATM 236 C CA DPR 8 . . B 2 -25.725 7.157 14.406 1 18.6 ? CA DPR 8 B 1 HETATM 237 C CB DPR 8 . . B 2 -24.466 7.728 14.888 1 19.4 ? CB DPR 8 B 1 HETATM 238 C CG DPR 8 . . B 2 -23.957 8.582 13.715 1 23.64 ? CG DPR 8 B 1 HETATM 239 C CD DPR 8 . . B 2 -24.334 7.741 12.534 1 20.47 ? CD DPR 8 B 1 HETATM 240 C C DPR 8 . . B 2 -26.017 5.82 15.001 1 16.31 ? C DPR 8 B 1 HETATM 241 O O DPR 8 . . B 2 -25.287 4.825 14.786 1 16.93 ? O DPR 8 B 1 ATOM 242 N N SER 9 . . B 2 -27.062 5.681 15.842 1 15.98 ? N SER 9 B 1 ATOM 243 C CA SER 9 . . B 2 -27.368 4.435 16.512 1 15.26 ? CA SER 9 B 1 ATOM 244 C C SER 9 . . B 2 -27.618 3.281 15.539 1 16.67 ? C SER 9 B 1 ATOM 245 O O SER 9 . . B 2 -27.413 2.145 15.949 1 16.35 ? O SER 9 B 1 ATOM 246 C CB SER 9 . . B 2 -28.499 4.623 17.505 1 16.99 ? CB SER 9 B 1 ATOM 247 O OG SER 9 . . B 2 -29.735 4.799 16.897 1 19.66 ? OG SER 9 B 1 ATOM 248 N N HIS 10 . . B 2 -28.103 3.621 14.353 1 17.85 ? N HIS 10 B 1 ATOM 249 C CA HIS 10 . . B 2 -28.387 2.613 13.318 1 17.96 ? CA HIS 10 B 1 ATOM 250 C C HIS 10 . . B 2 -27.061 1.97 12.857 1 16.48 ? C HIS 10 B 1 ATOM 251 O O HIS 10 . . B 2 -27.069 0.735 12.58 1 18.62 ? O HIS 10 B 1 ATOM 252 C CB HIS 10 . . B 2 -29.143 3.219 12.165 1 18.93 ? CB HIS 10 B 1 ATOM 253 C CG HIS 10 . . B 2 -30.444 3.86 12.518 1 21.53 ? CG HIS 10 B 1 ATOM 254 N ND1 HIS 10 . . B 2 -31.324 4.323 11.557 1 29.73 ? ND1 HIS 10 B 1 ATOM 255 C CD2 HIS 10 . . B 2 -30.978 4.19 13.704 1 20.45 ? CD2 HIS 10 B 1 ATOM 256 C CE1 HIS 10 . . B 2 -32.417 4.772 12.163 1 23.84 ? CE1 HIS 10 B 1 ATOM 257 N NE2 HIS 10 . . B 2 -32.224 4.762 13.477 1 22.96 ? NE2 HIS 10 B 1 ATOM 258 N N LEU 11 . . B 2 -26.055 2.746 12.698 1 17.14 ? N LEU 11 B 1 ATOM 259 C CA LEU 11 . . B 2 -24.741 2.261 12.344 1 17.34 ? CA LEU 11 B 1 ATOM 260 C C LEU 11 . . B 2 -24.157 1.427 13.465 1 16.88 ? C LEU 11 B 1 ATOM 261 O O LEU 11 . . B 2 -23.569 0.292 13.219 1 15.79 ? O LEU 11 B 1 ATOM 262 C CB LEU 11 . . B 2 -23.821 3.392 12.012 1 17.83 ? CB LEU 11 B 1 ATOM 263 C CG LEU 11 . . B 2 -22.357 3.125 11.63 1 18.19 ? CG LEU 11 B 1 ATOM 264 C CD1 LEU 11 . . B 2 -22.274 2.116 10.47 1 18.98 ? CD1 LEU 11 B 1 ATOM 265 C CD2 LEU 11 . . B 2 -21.769 4.468 11.291 1 21.63 ? CD2 LEU 11 B 1 ATOM 266 N N VAL 12 . . B 2 -24.244 1.89 14.747 1 15.38 ? N VAL 12 B 1 ATOM 267 C CA VAL 12 . . B 2 -23.763 1.104 15.815 1 15.96 ? CA VAL 12 B 1 ATOM 268 C C VAL 12 . . B 2 -24.481 -0.226 15.975 1 14.16 ? C VAL 12 B 1 ATOM 269 O O VAL 12 . . B 2 -23.878 -1.247 16.226 1 15.53 ? O VAL 12 B 1 ATOM 270 C CB VAL 12 . . B 2 -23.881 1.983 17.136 1 16.16 ? CB VAL 12 B 1 ATOM 271 C CG1 VAL 12 . . B 2 -23.558 1.132 18.358 1 17.94 ? CG1 VAL 12 B 1 ATOM 272 C CG2 VAL 12 . . B 2 -22.928 3.186 17.055 1 18.39 ? CG2 VAL 12 B 1 ATOM 273 N N GLU 13 . . B 2 -25.798 -0.227 15.763 1 15.12 ? N GLU 13 B 1 ATOM 274 C CA GLU 13 . . B 2 -26.566 -1.502 15.711 1 17.18 ? CA GLU 13 B 1 ATOM 275 C C GLU 13 . . B 2 -26.022 -2.525 14.666 1 14.55 ? C GLU 13 B 1 ATOM 276 O O GLU 13 . . B 2 -25.917 -3.716 14.973 1 16.13 ? O GLU 13 B 1 ATOM 277 C CB GLU 13 . . B 2 -28.015 -1.161 15.493 1 18.73 ? CB GLU 13 B 1 ATOM 278 C CG GLU 13 . . B 2 -28.883 -2.383 15.429 1 23.7 ? CG GLU 13 B 1 ATOM 279 C CD GLU 13 . . B 2 -30.411 -2.058 15.646 1 26.63 ? CD GLU 13 B 1 ATOM 280 O OE1 GLU 13 . . B 2 -30.807 -1.583 16.77 1 29.68 ? OE1 GLU 13 B 1 ATOM 281 O OE2 GLU 13 . . B 2 -31.03 -2.28 14.627 1 34.61 ? OE2 GLU 13 B 1 ATOM 282 N N ALA 14 . . B 2 -25.766 -1.986 13.477 1 16.18 ? N ALA 14 B 1 ATOM 283 C CA ALA 14 . . B 2 -25.205 -2.91 12.459 1 15.69 ? CA ALA 14 B 1 ATOM 284 C C ALA 14 . . B 2 -23.892 -3.417 12.762 1 16.37 ? C ALA 14 B 1 ATOM 285 O O ALA 14 . . B 2 -23.623 -4.636 12.595 1 16.78 ? O ALA 14 B 1 ATOM 286 C CB ALA 14 . . B 2 -25.155 -2.144 11.149 1 18.49 ? CB ALA 14 B 1 ATOM 287 N N LEU 15 . . B 2 -22.988 -2.654 13.315 1 15.65 ? N LEU 15 B 1 ATOM 288 C CA LEU 15 . . B 2 -21.665 -3.154 13.801 1 15.59 ? CA LEU 15 B 1 ATOM 289 C C LEU 15 . . B 2 -21.829 -4.222 14.832 1 15.45 ? C LEU 15 B 1 ATOM 290 O O LEU 15 . . B 2 -21.183 -5.251 14.863 1 17.37 ? O LEU 15 B 1 ATOM 291 C CB LEU 15 . . B 2 -20.805 -2.011 14.388 1 16.66 ? CB LEU 15 B 1 ATOM 292 C CG LEU 15 . . B 2 -20.132 -1.025 13.436 1 19.63 ? CG LEU 15 B 1 ATOM 293 C CD1 LEU 15 . . B 2 -19.663 0.251 14.174 1 19.57 ? CD1 LEU 15 B 1 ATOM 294 C CD2 LEU 15 . . B 2 -18.938 -1.745 12.73 1 21.2 ? CD2 LEU 15 B 1 ATOM 295 N N TYR 16 . . B 2 -22.748 -3.972 15.83 1 16.03 ? N TYR 16 B 1 ATOM 296 C CA TYR 16 . . B 2 -22.998 -4.944 16.851 1 16.5 ? CA TYR 16 B 1 ATOM 297 C C TYR 16 . . B 2 -23.469 -6.291 16.29 1 15.38 ? C TYR 16 B 1 ATOM 298 O O TYR 16 . . B 2 -22.928 -7.34 16.686 1 17.36 ? O TYR 16 B 1 ATOM 299 C CB TYR 16 . . B 2 -24.107 -4.339 17.773 1 16.05 ? CB TYR 16 B 1 ATOM 300 C CG TYR 16 . . B 2 -24.616 -5.373 18.823 1 16.28 ? CG TYR 16 B 1 ATOM 301 C CD1 TYR 16 . . B 2 -23.838 -5.858 19.879 1 16.95 ? CD1 TYR 16 B 1 ATOM 302 C CD2 TYR 16 . . B 2 -25.888 -5.816 18.753 1 15.68 ? CD2 TYR 16 B 1 ATOM 303 C CE1 TYR 16 . . B 2 -24.32 -6.853 20.725 1 18.12 ? CE1 TYR 16 B 1 ATOM 304 C CE2 TYR 16 . . B 2 -26.434 -6.789 19.559 1 16.51 ? CE2 TYR 16 B 1 ATOM 305 C CZ TYR 16 . . B 2 -25.632 -7.272 20.61 1 17.28 ? CZ TYR 16 B 1 ATOM 306 O OH TYR 16 . . B 2 -26.154 -8.206 21.475 1 17.96 ? OH TYR 16 B 1 ATOM 307 N N LEU 17 . . B 2 -24.442 -6.196 15.352 1 14.83 ? N LEU 17 B 1 ATOM 308 C CA LEU 17 . . B 2 -25.036 -7.445 14.763 1 16.39 ? CA LEU 17 B 1 ATOM 309 C C LEU 17 . . B 2 -23.944 -8.197 13.877 1 18.29 ? C LEU 17 B 1 ATOM 310 O O LEU 17 . . B 2 -23.814 -9.426 13.978 1 20.18 ? O LEU 17 B 1 ATOM 311 C CB LEU 17 . . B 2 -26.3 -7.07 13.905 1 18.1 ? CB LEU 17 B 1 ATOM 312 C CG LEU 17 . . B 2 -27.421 -6.682 14.811 1 19.5 ? CG LEU 17 B 1 ATOM 313 C CD1 LEU 17 . . B 2 -28.569 -6.231 13.957 1 22.23 ? CD1 LEU 17 B 1 ATOM 314 C CD2 LEU 17 . . B 2 -27.842 -7.847 15.695 1 22.56 ? CD2 LEU 17 B 1 ATOM 315 N N VAL 18 . . B 2 -23.223 -7.485 13.115 1 17.09 ? N VAL 18 B 1 ATOM 316 C CA VAL 18 . . B 2 -22.186 -8.103 12.18 1 17.7 ? CA VAL 18 B 1 ATOM 317 C C VAL 18 . . B 2 -21.047 -8.71 12.954 1 18.58 ? C VAL 18 B 1 ATOM 318 O O VAL 18 . . B 2 -20.543 -9.82 12.675 1 19.9 ? O VAL 18 B 1 ATOM 319 C CB VAL 18 . . B 2 -21.67 -7.004 11.186 1 19.15 ? CB VAL 18 B 1 ATOM 320 C CG1 VAL 18 . . B 2 -20.311 -7.41 10.531 1 19.59 ? CG1 VAL 18 B 1 ATOM 321 C CG2 VAL 18 . . B 2 -22.741 -6.716 10.168 1 21.81 ? CG2 VAL 18 B 1 ATOM 322 N N CYS 19 . . B 2 -20.578 -8.019 14.003 1 15.8 ? N CYS 19 B 1 ATOM 323 C CA CYS 19 . . B 2 -19.372 -8.364 14.749 1 16.37 ? CA CYS 19 B 1 ATOM 324 C C CYS 19 . . B 2 -19.575 -9.451 15.789 1 20.55 ? C CYS 19 B 1 ATOM 325 O O CYS 19 . . B 2 -18.565 -10.052 16.181 1 22.95 ? O CYS 19 B 1 ATOM 326 C CB CYS 19 . . B 2 -18.642 -7.119 15.223 1 18.72 ? CB CYS 19 B 1 ATOM 327 S SG CYS 19 . . B 2 -18.073 -6.029 13.935 1 17.5 ? SG CYS 19 B 1 ATOM 328 N N GLY 20 . . B 2 -20.753 -9.561 16.291 1 21.89 ? N GLY 20 B 1 ATOM 329 C CA GLY 20 . . B 2 -21.088 -10.605 17.297 1 26.99 ? CA GLY 20 B 1 ATOM 330 C C GLY 20 . . B 2 -20.173 -10.624 18.502 1 29.1 ? C GLY 20 B 1 ATOM 331 O O GLY 20 . . B 2 -19.873 -9.559 19.064 1 26.63 ? O GLY 20 B 1 ATOM 332 N N GLU 21 . . B 2 -19.595 -11.79 18.836 1 28.28 ? N GLU 21 B 1 ATOM 333 C CA GLU 21 . . B 2 -18.902 -11.996 20.087 1 31.32 ? CA GLU 21 B 1 ATOM 334 C C GLU 21 . . B 2 -17.536 -11.36 20.086 1 28.7 ? C GLU 21 B 1 ATOM 335 O O GLU 21 . . B 2 -16.929 -11.218 21.123 1 35.56 ? O GLU 21 B 1 ATOM 336 C CB GLU 21 . . B 2 -18.841 -13.52 20.387 1 34.83 ? CB GLU 21 B 1 ATOM 337 C CG GLU 21 . . B 2 -17.607 -14.263 19.872 1 45.1 ? CG GLU 21 B 1 ATOM 338 N N ARG 22 . . B 2 -17.042 -10.926 18.897 1 28.89 ? N ARG 22 B 1 ATOM 339 C CA ARG 22 A . B 2 -15.753 -10.243 18.775 0.5 29.14 ? CA ARG 22 B 1 ATOM 340 C CA ARG 22 B . B 2 -15.743 -10.225 18.736 0.5 30.45 ? CA ARG 22 B 1 ATOM 341 C C ARG 22 . . B 2 -15.839 -8.774 19.275 1 26.52 ? C ARG 22 B 1 ATOM 342 O O ARG 22 . . B 2 -14.845 -8.158 19.732 1 27.46 ? O ARG 22 B 1 ATOM 343 C CB ARG 22 A . B 2 -15.316 -10.266 17.313 0.5 33.06 ? CB ARG 22 B 1 ATOM 344 C CB ARG 22 B . B 2 -15.311 -10.1 17.25 0.5 36.51 ? CB ARG 22 B 1 ATOM 345 C CG ARG 22 A . B 2 -15.397 -11.658 16.684 0.5 36.04 ? CG ARG 22 B 1 ATOM 346 C CG ARG 22 B . B 2 -15.324 -11.34 16.354 0.5 42.26 ? CG ARG 22 B 1 ATOM 347 C CD ARG 22 B . B 2 -14.171 -12.302 16.618 0.5 44.13 ? CD ARG 22 B 1 ATOM 348 N NE ARG 22 B . B 2 -12.84 -11.76 16.384 0.5 44.7 ? NE ARG 22 B 1 ATOM 349 C CZ ARG 22 B . B 2 -11.87 -11.807 17.283 0.5 47.19 ? CZ ARG 22 B 1 ATOM 350 N NH1 ARG 22 B . B 2 -12.096 -12.345 18.462 0.5 52.15 ? NH1 ARG 22 B 1 ATOM 351 N NH2 ARG 22 B . B 2 -10.676 -11.324 17.009 0.5 46.44 ? NH2 ARG 22 B 1 ATOM 352 N N GLY 23 . . B 2 -17.021 -8.185 19.18 1 23.5 ? N GLY 23 B 1 ATOM 353 C CA GLY 23 . . B 2 -17.144 -6.769 19.345 1 22.26 ? CA GLY 23 B 1 ATOM 354 C C GLY 23 . . B 2 -16.486 -5.957 18.283 1 19.64 ? C GLY 23 B 1 ATOM 355 O O GLY 23 . . B 2 -16.062 -6.507 17.2 1 19.65 ? O GLY 23 B 1 ATOM 356 N N PHE 24 . . B 2 -16.378 -4.648 18.468 1 18.16 ? N PHE 24 B 1 ATOM 357 C CA PHE 24 . . B 2 -15.972 -3.758 17.498 1 17.39 ? CA PHE 24 B 1 ATOM 358 C C PHE 24 . . B 2 -15.424 -2.453 17.966 1 19.07 ? C PHE 24 B 1 ATOM 359 O O PHE 24 . . B 2 -15.564 -2.201 19.21 1 20.41 ? O PHE 24 B 1 ATOM 360 C CB PHE 24 . . B 2 -17.165 -3.428 16.509 1 17.43 ? CB PHE 24 B 1 ATOM 361 C CG PHE 24 . . B 2 -18.385 -2.869 17.258 1 16.53 ? CG PHE 24 B 1 ATOM 362 C CD1 PHE 24 . . B 2 -19.335 -3.638 17.829 1 18.44 ? CD1 PHE 24 B 1 ATOM 363 C CD2 PHE 24 . . B 2 -18.435 -1.499 17.396 1 18.33 ? CD2 PHE 24 B 1 ATOM 364 C CE1 PHE 24 . . B 2 -20.388 -3.065 18.536 1 18.24 ? CE1 PHE 24 B 1 ATOM 365 C CE2 PHE 24 . . B 2 -19.511 -0.874 18.1 1 20.98 ? CE2 PHE 24 B 1 ATOM 366 C CZ PHE 24 . . B 2 -20.462 -1.708 18.616 1 17.79 ? CZ PHE 24 B 1 ATOM 367 N N PHE 25 . . B 2 -14.837 -1.634 17.181 1 20.52 ? N PHE 25 B 1 ATOM 368 C CA PHE 25 . . B 2 -14.532 -0.244 17.515 1 20.41 ? CA PHE 25 B 1 ATOM 369 C C PHE 25 . . B 2 -15.312 0.709 16.721 1 20.55 ? C PHE 25 B 1 ATOM 370 O O PHE 25 . . B 2 -15.429 0.518 15.45 1 22.1 ? O PHE 25 B 1 ATOM 371 C CB PHE 25 . . B 2 -13.044 0.039 17.441 1 26.15 ? CB PHE 25 B 1 ATOM 372 C CG PHE 25 . . B 2 -12.406 -0.37 16.274 1 30.96 ? CG PHE 25 B 1 ATOM 373 C CD1 PHE 25 . . B 2 -12.01 -1.743 16.119 1 36.66 ? CD1 PHE 25 B 1 ATOM 374 C CD2 PHE 25 . . B 2 -12.071 0.576 15.294 1 41.71 ? CD2 PHE 25 B 1 ATOM 375 C CE1 PHE 25 . . B 2 -11.319 -2.162 14.963 1 40.11 ? CE1 PHE 25 B 1 ATOM 376 C CE2 PHE 25 . . B 2 -11.364 0.141 14.127 1 42.79 ? CE2 PHE 25 B 1 ATOM 377 C CZ PHE 25 . . B 2 -11.017 -1.199 13.959 1 39.28 ? CZ PHE 25 B 1 ATOM 378 N N TYR 26 . . B 2 -15.921 1.767 17.239 1 18.35 ? N TYR 26 B 1 ATOM 379 C CA TYR 26 . . B 2 -16.729 2.747 16.649 1 18.44 ? CA TYR 26 B 1 ATOM 380 C C TYR 26 . . B 2 -16.055 4.053 16.802 1 20.84 ? C TYR 26 B 1 ATOM 381 O O TYR 26 . . B 2 -15.939 4.598 17.933 1 21.24 ? O TYR 26 B 1 ATOM 382 C CB TYR 26 . . B 2 -18.136 2.747 17.217 1 20.09 ? CB TYR 26 B 1 ATOM 383 C CG TYR 26 . . B 2 -18.993 3.881 16.773 1 20.24 ? CG TYR 26 B 1 ATOM 384 C CD1 TYR 26 . . B 2 -19.281 4.09 15.415 1 20.25 ? CD1 TYR 26 B 1 ATOM 385 C CD2 TYR 26 . . B 2 -19.485 4.855 17.645 1 21.56 ? CD2 TYR 26 B 1 ATOM 386 C CE1 TYR 26 . . B 2 -20.003 5.154 14.988 1 22.43 ? CE1 TYR 26 B 1 ATOM 387 C CE2 TYR 26 . . B 2 -20.242 5.882 17.209 1 20.54 ? CE2 TYR 26 B 1 ATOM 388 C CZ TYR 26 . . B 2 -20.493 6.09 15.9 1 21.55 ? CZ TYR 26 B 1 ATOM 389 O OH TYR 26 . . B 2 -21.251 7.177 15.485 1 27.84 ? OH TYR 26 B 1 ATOM 390 N N THR 27 . . B 2 -15.481 4.585 15.725 1 24.69 ? N THR 27 B 1 ATOM 391 C CA THR 27 A . B 2 -14.576 5.689 15.698 0.5 24.41 ? CA THR 27 B 1 ATOM 392 C CA THR 27 B . B 2 -14.662 5.752 15.798 0.5 29.51 ? CA THR 27 B 1 ATOM 393 C C THR 27 . . B 2 -15.095 6.699 14.695 1 30.08 ? C THR 27 B 1 ATOM 394 O O THR 27 . . B 2 -14.426 6.857 13.633 1 31.93 ? O THR 27 B 1 ATOM 395 C CB THR 27 A . B 2 -13.177 5.206 15.216 0.5 22.73 ? CB THR 27 B 1 ATOM 396 C CB THR 27 B . B 2 -13.167 5.448 15.814 0.5 35 ? CB THR 27 B 1 ATOM 397 O OG1 THR 27 A . B 2 -13.277 4.491 13.941 0.5 27 ? OG1 THR 27 B 1 ATOM 398 O OG1 THR 27 B . B 2 -12.481 6.674 15.62 0.5 37.72 ? OG1 THR 27 B 1 ATOM 399 C CG2 THR 27 A . B 2 -12.567 4.265 16.307 0.5 20.48 ? CG2 THR 27 B 1 ATOM 400 C CG2 THR 27 B . B 2 -12.757 4.415 14.731 0.5 37.85 ? CG2 THR 27 B 1 ATOM 401 N N PRO 28 . . B 2 -16.186 7.391 14.964 1 25.18 ? N PRO 28 B 1 ATOM 402 C CA PRO 28 . . B 2 -16.831 8.402 14.095 1 30.57 ? CA PRO 28 B 1 ATOM 403 C C PRO 28 . . B 2 -15.963 9.648 13.73 1 33.05 ? C PRO 28 B 1 ATOM 404 O O PRO 28 . . B 2 -16.275 10.288 12.719 1 33.74 ? O PRO 28 B 1 ATOM 405 C CB PRO 28 . . B 2 -18.113 8.779 14.816 1 27.96 ? CB PRO 28 B 1 ATOM 406 C CG PRO 28 . . B 2 -17.748 8.569 16.274 1 25.66 ? CG PRO 28 B 1 ATOM 407 C CD PRO 28 . . B 2 -16.894 7.339 16.28 1 25.27 ? CD PRO 28 B 1 ATOM 408 N N LYS 29 . . B 2 -15.004 9.888 14.626 1 39.68 ? N LYS 29 B 1 ATOM 409 C CA LYS 29 A . B 2 -14.003 10.988 14.584 0.5 49.52 ? CA LYS 29 B 1 ATOM 410 C CA LYS 29 B . B 2 -13.991 10.966 14.581 0.5 50.92 ? CA LYS 29 B 1 ATOM 411 C C LYS 29 . . B 2 -14.544 12.29 15.132 1 59.57 ? C LYS 29 B 1 ATOM 412 O O LYS 29 . . B 2 -14.488 12.544 16.363 1 67.86 ? O LYS 29 B 1 ATOM 413 C CB LYS 29 A . B 2 -13.402 11.215 13.202 0.5 53.37 ? CB LYS 29 B 1 ATOM 414 C CB LYS 29 B . B 2 -13.38 11.126 13.186 0.5 55.97 ? CB LYS 29 B 1 ATOM 415 C CG LYS 29 A . B 2 -11.963 10.761 13.105 0.5 53.19 ? CG LYS 29 B 1 ATOM 416 C CG LYS 29 B . B 2 -12.919 9.82 12.528 0.5 58.5 ? CG LYS 29 B 1 ATOM 417 C CD LYS 29 A . B 2 -11.856 9.242 13.261 0.5 53.74 ? CD LYS 29 B 1 ATOM 418 C CD LYS 29 B . B 2 -11.684 9.207 13.195 0.5 61.04 ? CD LYS 29 B 1 ATOM 419 C CE LYS 29 A . B 2 -11.17 8.554 12.07 0.5 49.65 ? CE LYS 29 B 1 ATOM 420 C CE LYS 29 B . B 2 -11.131 8.03 12.388 0.5 57.56 ? CE LYS 29 B 1 ATOM 421 N NZ LYS 29 A . B 2 -12.141 8.218 10.995 0.5 41.24 ? NZ LYS 29 B 1 ATOM 422 N NZ LYS 29 B . B 2 -10.378 7.095 13.262 0.5 52.57 ? NZ LYS 29 B 1 HETATM 423 CL CL CL . . . C 3 -27.188 -12.142 12.142 0.33 78.62 ? CL CL 1001 B 1 HETATM 424 O O HOH . . . D 4 -13.085 6.952 4.844 1 48.73 ? O HOH 2001 A 1 HETATM 425 O O HOH . . . D 4 -10.765 8.176 7.675 1 52.71 ? O HOH 2002 A 1 HETATM 426 O O HOH . . . D 4 -14.679 3.681 6.976 1 50.03 ? O HOH 2003 A 1 HETATM 427 O O HOH . . . D 4 -13.701 5.263 11.317 1 35.09 ? O HOH 2004 A 1 HETATM 428 O O HOH . . . D 4 -15.893 8.497 10.5 1 37.68 ? O HOH 2005 A 1 HETATM 429 O O HOH . . . D 4 -13.429 11.674 10.013 1 68.12 ? O HOH 2006 A 1 HETATM 430 O O HOH . . . D 4 -19.389 12.492 5.403 1 62.34 ? O HOH 2007 A 1 HETATM 431 O O HOH . . . D 4 -16.005 12.322 10.646 1 65.9 ? O HOH 2008 A 1 HETATM 432 O O HOH . . . D 4 -18.342 3.399 1.226 1 27.23 ? O HOH 2009 A 1 HETATM 433 O O HOH . . . D 4 -20.196 3.582 1.064 1 26.27 ? O HOH 2010 A 1 HETATM 434 O O HOH . . . D 4 -11.01 0.184 7.936 1 50.09 ? O HOH 2011 A 1 HETATM 435 O O HOH . . . D 4 -27.618 9.52 4.99 1 38.65 ? O HOH 2012 A 1 HETATM 436 O O HOH . . . D 4 -25.236 8.312 -0.929 1 38.45 ? O HOH 2013 A 1 HETATM 437 O O HOH . . . D 4 -25.937 11.234 1.83 1 54.33 ? O HOH 2014 A 1 HETATM 438 O O HOH . . . D 4 -22.687 9.418 -1.506 1 60.8 ? O HOH 2015 A 1 HETATM 439 O O HOH . . . D 4 -10.363 0 19.665 0.5 54.03 ? O HOH 2016 A 1 HETATM 440 O O HOH . . . D 4 -19.913 9.868 -1.836 1 45.91 ? O HOH 2017 A 1 HETATM 441 O O HOH . . . D 4 -19.665 0.346 0 0.5 27.18 ? O HOH 2018 A 1 HETATM 442 O O HOH . . . D 4 -22.889 -2.269 -0.341 1 25.92 ? O HOH 2019 A 1 HETATM 443 O O HOH . . . D 4 -22.211 -6.069 1.521 1 24.96 ? O HOH 2020 A 1 HETATM 444 O O HOH . . . D 4 -19.942 -6.33 1.189 1 31.27 ? O HOH 2021 A 1 HETATM 445 O O HOH . . . D 4 -17.771 -8.644 2.078 1 45.55 ? O HOH 2022 A 1 HETATM 446 O O HOH . . . D 4 -10.225 -8.043 0.551 1 40.95 ? O HOH 2023 A 1 HETATM 447 O O HOH . . . D 4 -9.846 -4.145 3.762 1 63.04 ? O HOH 2024 A 1 HETATM 448 O O HOH . . . D 4 -13.626 -0.375 6.728 1 35.88 ? O HOH 2025 A 1 HETATM 449 O O HOH . . . D 4 -14.026 1.842 5.259 1 39.27 ? O HOH 2026 A 1 HETATM 450 O O HOH . . . D 4 -11.54 -0.387 2.575 1 55.64 ? O HOH 2027 A 1 HETATM 451 O O HOH . . . D 4 -11.605 -7.06 11.41 1 41.68 ? O HOH 2028 A 1 HETATM 452 O O HOH . . . D 4 -20.488 -10.948 10.076 1 25.82 ? O HOH 2029 A 1 HETATM 453 O O HOH . . . D 4 -11.763 -7.761 8.137 1 43.83 ? O HOH 2030 A 1 HETATM 454 O O HOH . . . D 4 -11.7 5.068 10.612 1 47.1 ? O HOH 2031 A 1 HETATM 455 O O HOH . . . D 4 -12.169 -9.413 13.145 1 45.28 ? O HOH 2032 A 1 HETATM 456 O O HOH . . . D 4 -11.247 -2.337 20.016 1 56.96 ? O HOH 2033 A 1 HETATM 457 O O HOH . . . E 4 -27.718 -7.645 5.644 1 39.31 ? O HOH 2001 B 1 HETATM 458 O O HOH . . . E 4 -29.297 -4.654 3.101 1 44.97 ? O HOH 2002 B 1 HETATM 459 O O HOH . . . E 4 -32.862 -6.468 6.468 0.33 41.57 ? O HOH 2003 B 1 HETATM 460 O O HOH . . . E 4 -33.458 5.519 7.994 1 68.94 ? O HOH 2004 B 1 HETATM 461 O O HOH . . . E 4 -30.048 2.102 -0.453 1 66.85 ? O HOH 2005 B 1 HETATM 462 O O HOH . . . E 4 -31.146 3.602 6.064 1 54.09 ? O HOH 2006 B 1 HETATM 463 O O HOH . . . E 4 -30.495 3.769 2.498 1 46.13 ? O HOH 2007 B 1 HETATM 464 O O HOH . . . E 4 -29.699 5.335 9.367 1 30.23 ? O HOH 2008 B 1 HETATM 465 O O HOH . . . E 4 -29.636 7.545 13.43 1 31.53 ? O HOH 2009 B 1 HETATM 466 O O HOH . . . E 4 -20.941 -11.383 23.701 1 52.83 ? O HOH 2010 B 1 HETATM 467 O O HOH . . . E 4 -27.121 1.395 19.417 1 41.69 ? O HOH 2011 B 1 HETATM 468 O O HOH . . . E 4 -29.55 -0.461 11.778 1 36.49 ? O HOH 2012 B 1 HETATM 469 O O HOH . . . E 4 -31.398 2.874 8.986 1 47.66 ? O HOH 2013 B 1 HETATM 470 O O HOH . . . E 4 -29.658 -1.2 19.37 1 37.73 ? O HOH 2014 B 1 HETATM 471 O O HOH . . . E 4 -20.587 -6.975 18.432 1 23.88 ? O HOH 2015 B 1 HETATM 472 O O HOH . . . E 4 -24.269 -9.54 18.186 1 37.69 ? O HOH 2016 B 1 HETATM 473 O O HOH . . . E 4 -24.659 -11.29 15.73 1 44.96 ? O HOH 2017 B 1 HETATM 474 O O HOH . . . E 4 -21.673 -12.258 13.846 1 52.39 ? O HOH 2018 B 1 HETATM 475 O O HOH . . . E 4 -21.474 -9.052 21.819 1 30.55 ? O HOH 2019 B 1 HETATM 476 O O HOH . . . E 4 -20.219 -14.037 17.117 1 40.35 ? O HOH 2020 B 1 HETATM 477 O O HOH . . . E 4 -18.22 -12.224 23.643 1 51.78 ? O HOH 2021 B 1 HETATM 478 O O HOH . . . E 4 -13.325 -10.902 10.049 1 63.85 ? O HOH 2022 B 1 HETATM 479 O O HOH . . . E 4 -15.715 2.688 13.478 1 28.09 ? O HOH 2023 B 1 HETATM 480 O O HOH . . . E 4 -13.978 8.617 16.941 1 35.3 ? O HOH 2024 B 1 # loop_ _pdbx_poly_seq_scheme.asym_id _pdbx_poly_seq_scheme.entity_id _pdbx_poly_seq_scheme.seq_id _pdbx_poly_seq_scheme.mon_id _pdbx_poly_seq_scheme.ndb_seq_num _pdbx_poly_seq_scheme.pdb_seq_num _pdbx_poly_seq_scheme.auth_seq_num _pdbx_poly_seq_scheme.pdb_mon_id _pdbx_poly_seq_scheme.auth_mon_id _pdbx_poly_seq_scheme.pdb_strand_id _pdbx_poly_seq_scheme.pdb_ins_code _pdbx_poly_seq_scheme.hetero A 1 1 GLY 1 1 1 GLY GLY A . n A 1 2 ILE 2 2 2 ILE ILE A . n A 1 3 VAL 3 3 3 VAL VAL A . n A 1 4 GLU 4 4 4 GLU GLU A . n A 1 5 GLN 5 5 5 GLN GLN A . n A 1 6 CYS 6 6 6 CYS CYS A . n A 1 7 CYS 7 7 7 CYS CYS A . n A 1 8 THR 8 8 8 THR THR A . n A 1 9 SER 9 9 9 SER SER A . n A 1 10 ILE 10 10 10 ILE ILE A . n A 1 11 CYS 11 11 11 CYS CYS A . n A 1 12 SER 12 12 12 SER SER A . n A 1 13 LEU 13 13 13 LEU LEU A . n A 1 14 TYR 14 14 14 TYR TYR A . n A 1 15 GLN 15 15 15 GLN GLN A . n A 1 16 LEU 16 16 16 LEU LEU A . n A 1 17 GLU 17 17 17 GLU GLU A . n A 1 18 ASN 18 18 18 ASN ASN A . n A 1 19 TYR 19 19 19 TYR TYR A . n A 1 20 CYS 20 20 20 CYS CYS A . n A 1 21 ASN 21 21 21 ASN ASN A . n B 2 1 PHE 1 1 1 PHE PHE B . n B 2 2 VAL 2 2 2 VAL VAL B . n B 2 3 ASN 3 3 3 ASN ASN B . n B 2 4 GLN 4 4 4 GLN GLN B . n B 2 5 HIS 5 5 5 HIS HIS B . n B 2 6 LEU 6 6 6 LEU LEU B . n B 2 7 CYS 7 7 7 CYS CYS B . n B 2 8 DPR 8 8 8 DPR DPR B . n B 2 9 SER 9 9 9 SER SER B . n B 2 10 HIS 10 10 10 HIS HIS B . n B 2 11 LEU 11 11 11 LEU LEU B . n B 2 12 VAL 12 12 12 VAL VAL B . n B 2 13 GLU 13 13 13 GLU GLU B . n B 2 14 ALA 14 14 14 ALA ALA B . n B 2 15 LEU 15 15 15 LEU LEU B . n B 2 16 TYR 16 16 16 TYR TYR B . n B 2 17 LEU 17 17 17 LEU LEU B . n B 2 18 VAL 18 18 18 VAL VAL B . n B 2 19 CYS 19 19 19 CYS CYS B . n B 2 20 GLY 20 20 20 GLY GLY B . n B 2 21 GLU 21 21 21 GLU GLU B . n B 2 22 ARG 22 22 22 ARG ARG B . n B 2 23 GLY 23 23 23 GLY GLY B . n B 2 24 PHE 24 24 24 PHE PHE B . n B 2 25 PHE 25 25 25 PHE PHE B . n B 2 26 TYR 26 26 26 TYR TYR B . n B 2 27 THR 27 27 27 THR THR B . n B 2 28 PRO 28 28 28 PRO PRO B . n B 2 29 LYS 29 29 29 LYS LYS B . n B 2 30 THR 30 30 . . . B . n # loop_ _pdbx_nonpoly_scheme.asym_id _pdbx_nonpoly_scheme.entity_id _pdbx_nonpoly_scheme.mon_id _pdbx_nonpoly_scheme.pdb_strand_id _pdbx_nonpoly_scheme.ndb_seq_num _pdbx_nonpoly_scheme.pdb_seq_num _pdbx_nonpoly_scheme.auth_seq_num _pdbx_nonpoly_scheme.pdb_mon_id _pdbx_nonpoly_scheme.auth_mon_id _pdbx_nonpoly_scheme.pdb_ins_code C 3 CL B 1 1001 1001 CL CL . D 4 HOH A 1 2001 2001 HOH HOH . D 4 HOH A 2 2002 2002 HOH HOH . D 4 HOH A 3 2003 2003 HOH HOH . D 4 HOH A 4 2004 2004 HOH HOH . D 4 HOH A 5 2005 2005 HOH HOH . D 4 HOH A 6 2006 2006 HOH HOH . D 4 HOH A 7 2007 2007 HOH HOH . D 4 HOH A 8 2008 2008 HOH HOH . D 4 HOH A 9 2009 2009 HOH HOH . D 4 HOH A 10 2010 2010 HOH HOH . D 4 HOH A 11 2011 2011 HOH HOH . D 4 HOH A 12 2012 2012 HOH HOH . D 4 HOH A 13 2013 2013 HOH HOH . D 4 HOH A 14 2014 2014 HOH HOH . D 4 HOH A 15 2015 2015 HOH HOH . D 4 HOH A 16 2016 2016 HOH HOH . D 4 HOH A 17 2017 2017 HOH HOH . D 4 HOH A 18 2018 2018 HOH HOH . D 4 HOH A 19 2019 2019 HOH HOH . D 4 HOH A 20 2020 2020 HOH HOH . D 4 HOH A 21 2021 2021 HOH HOH . D 4 HOH A 22 2022 2022 HOH HOH . D 4 HOH A 23 2023 2023 HOH HOH . D 4 HOH A 24 2024 2024 HOH HOH . D 4 HOH A 25 2025 2025 HOH HOH . D 4 HOH A 26 2026 2026 HOH HOH . D 4 HOH A 27 2027 2027 HOH HOH . D 4 HOH A 28 2028 2028 HOH HOH . D 4 HOH A 29 2029 2029 HOH HOH . D 4 HOH A 30 2030 2030 HOH HOH . D 4 HOH A 31 2031 2031 HOH HOH . D 4 HOH A 32 2032 2032 HOH HOH . D 4 HOH A 33 2033 2033 HOH HOH . E 4 HOH B 1 2001 2001 HOH HOH . E 4 HOH B 2 2002 2002 HOH HOH . E 4 HOH B 3 2003 2003 HOH HOH . E 4 HOH B 4 2004 2004 HOH HOH . E 4 HOH B 5 2005 2005 HOH HOH . E 4 HOH B 6 2006 2006 HOH HOH . E 4 HOH B 7 2007 2007 HOH HOH . E 4 HOH B 8 2008 2008 HOH HOH . E 4 HOH B 9 2009 2009 HOH HOH . E 4 HOH B 10 2010 2010 HOH HOH . E 4 HOH B 11 2011 2011 HOH HOH . E 4 HOH B 12 2012 2012 HOH HOH . E 4 HOH B 13 2013 2013 HOH HOH . E 4 HOH B 14 2014 2014 HOH HOH . E 4 HOH B 15 2015 2015 HOH HOH . E 4 HOH B 16 2016 2016 HOH HOH . E 4 HOH B 17 2017 2017 HOH HOH . E 4 HOH B 18 2018 2018 HOH HOH . E 4 HOH B 19 2019 2019 HOH HOH . E 4 HOH B 20 2020 2020 HOH HOH . E 4 HOH B 21 2021 2021 HOH HOH . E 4 HOH B 22 2022 2022 HOH HOH . E 4 HOH B 23 2023 2023 HOH HOH . E 4 HOH B 24 2024 2024 HOH HOH . # loop_ _pdbx_struct_assembly.method_details _pdbx_struct_assembly.oligomeric_details _pdbx_struct_assembly.oligomeric_count _pdbx_struct_assembly.details _pdbx_struct_assembly.id PQS tetrameric 4 author_and_software_defined_assembly 1 PISA hexameric 6 software_defined_assembly 2 # loop_ _pdbx_struct_assembly_gen.asym_id_list _pdbx_struct_assembly_gen.assembly_id _pdbx_struct_assembly_gen.oper_expression A,B,C,D,E 1 1,2 A,B,C,D,E 2 1,3,4 # loop_ _pdbx_struct_assembly_prop.biol_id _pdbx_struct_assembly_prop.type _pdbx_struct_assembly_prop.value _pdbx_struct_assembly_prop.details 1 'ABSA (A^2)' 4920 . 1 MORE -43.400000000000006 . 1 'SSA (A^2)' 6960 . 2 'ABSA (A^2)' 6170 . 2 MORE -61.6 . 2 'SSA (A^2)' 8610 . # loop_ _pdbx_struct_oper_list.id _pdbx_struct_oper_list.type _pdbx_struct_oper_list.name _pdbx_struct_oper_list.symmetry_operation _pdbx_struct_oper_list.matrix[1][1] _pdbx_struct_oper_list.matrix[1][2] _pdbx_struct_oper_list.matrix[1][3] _pdbx_struct_oper_list.matrix[2][1] _pdbx_struct_oper_list.matrix[2][2] _pdbx_struct_oper_list.matrix[2][3] _pdbx_struct_oper_list.matrix[3][1] _pdbx_struct_oper_list.matrix[3][2] _pdbx_struct_oper_list.matrix[3][3] _pdbx_struct_oper_list.vector[1] _pdbx_struct_oper_list.vector[2] _pdbx_struct_oper_list.vector[3] 1 'identity operation' 1_555 x,y,z 1 0 0 0 1 0 0 0 1 0 0 0 2 'crystal symmetry operation' 16_555 x,-y,-z+1/2 1 0 0 0 -1 0 0 0 -1 0 0 39.33 3 'crystal symmetry operation' 12_455 -y-1/2,-z,x+1/2 0 -1 0 0 0 -1 1 0 0 -39.33 0 39.33 4 'crystal symmetry operation' 6_445 z-1/2,-x-1/2,-y 0 0 1 -1 0 0 0 -1 0 -39.33 -39.33 0 # loop_ _pdbx_struct_special_symmetry.id _pdbx_struct_special_symmetry.PDB_model_num _pdbx_struct_special_symmetry.auth_asym_id _pdbx_struct_special_symmetry.auth_comp_id _pdbx_struct_special_symmetry.auth_seq_id _pdbx_struct_special_symmetry.PDB_ins_code _pdbx_struct_special_symmetry.label_asym_id _pdbx_struct_special_symmetry.label_comp_id _pdbx_struct_special_symmetry.label_seq_id 1 1 B CL 1001 . C CL . 2 1 A HOH 2016 . D HOH . 3 1 A HOH 2018 . D HOH . 4 1 B HOH 2003 . E HOH . # loop_ _pdbx_audit_revision_history.ordinal _pdbx_audit_revision_history.data_content_type _pdbx_audit_revision_history.major_revision _pdbx_audit_revision_history.minor_revision _pdbx_audit_revision_history.revision_date 1 'Structure model' 1 0 2014-05-28 2 'Structure model' 1 1 2014-06-18 # _pdbx_audit_revision_details.ordinal 1 _pdbx_audit_revision_details.revision_ordinal 1 _pdbx_audit_revision_details.data_content_type 'Structure model' _pdbx_audit_revision_details.provider repository _pdbx_audit_revision_details.type 'Initial release' _pdbx_audit_revision_details.description . # _pdbx_audit_revision_group.ordinal 1 _pdbx_audit_revision_group.revision_ordinal 2 _pdbx_audit_revision_group.data_content_type 'Structure model' _pdbx_audit_revision_group.group 'Database references' # loop_ _software.classification _software.date _software.description _software.name _software.type _software.version _software.pdbx_ordinal refinement . . REFMAC . 5.8.0049 1 'data reduction' . . XDS . . 2 'data scaling' . . SCALA . . 3 phasing . . MOLREP . . 4 # loop_ _pdbx_validate_close_contact.id _pdbx_validate_close_contact.PDB_model_num _pdbx_validate_close_contact.auth_atom_id_1 _pdbx_validate_close_contact.auth_asym_id_1 _pdbx_validate_close_contact.auth_comp_id_1 _pdbx_validate_close_contact.auth_seq_id_1 _pdbx_validate_close_contact.PDB_ins_code_1 _pdbx_validate_close_contact.label_alt_id_1 _pdbx_validate_close_contact.auth_atom_id_2 _pdbx_validate_close_contact.auth_asym_id_2 _pdbx_validate_close_contact.auth_comp_id_2 _pdbx_validate_close_contact.auth_seq_id_2 _pdbx_validate_close_contact.PDB_ins_code_2 _pdbx_validate_close_contact.label_alt_id_2 _pdbx_validate_close_contact.dist 1 1 O A HOH 2009 . . O A HOH 2010 . . 1.87 2 1 OE1 A GLN 15 . B O A HOH 2026 . . 1.9000000000000001 3 1 O A HOH 2004 . . O A HOH 2031 . . 2.13 # _pdbx_validate_rmsd_bond.id 1 _pdbx_validate_rmsd_bond.PDB_model_num 1 _pdbx_validate_rmsd_bond.auth_atom_id_1 CB _pdbx_validate_rmsd_bond.auth_asym_id_1 B _pdbx_validate_rmsd_bond.auth_comp_id_1 PHE _pdbx_validate_rmsd_bond.auth_seq_id_1 25 _pdbx_validate_rmsd_bond.PDB_ins_code_1 . _pdbx_validate_rmsd_bond.label_alt_id_1 . _pdbx_validate_rmsd_bond.auth_atom_id_2 CG _pdbx_validate_rmsd_bond.auth_asym_id_2 B _pdbx_validate_rmsd_bond.auth_comp_id_2 PHE _pdbx_validate_rmsd_bond.auth_seq_id_2 25 _pdbx_validate_rmsd_bond.PDB_ins_code_2 . _pdbx_validate_rmsd_bond.label_alt_id_2 . _pdbx_validate_rmsd_bond.bond_value 1.391 _pdbx_validate_rmsd_bond.bond_target_value 1.5090000000000001 _pdbx_validate_rmsd_bond.bond_deviation -0.11800000000000001 _pdbx_validate_rmsd_bond.bond_standard_deviation 0.017 _pdbx_validate_rmsd_bond.linker_flag N # _pdbx_validate_rmsd_angle.id 1 _pdbx_validate_rmsd_angle.PDB_model_num 1 _pdbx_validate_rmsd_angle.auth_atom_id_1 CB _pdbx_validate_rmsd_angle.auth_asym_id_1 B _pdbx_validate_rmsd_angle.auth_comp_id_1 PHE _pdbx_validate_rmsd_angle.auth_seq_id_1 24 _pdbx_validate_rmsd_angle.PDB_ins_code_1 . _pdbx_validate_rmsd_angle.label_alt_id_1 . _pdbx_validate_rmsd_angle.auth_atom_id_2 CG _pdbx_validate_rmsd_angle.auth_asym_id_2 B _pdbx_validate_rmsd_angle.auth_comp_id_2 PHE _pdbx_validate_rmsd_angle.auth_seq_id_2 24 _pdbx_validate_rmsd_angle.PDB_ins_code_2 . _pdbx_validate_rmsd_angle.label_alt_id_2 . _pdbx_validate_rmsd_angle.auth_atom_id_3 CD2 _pdbx_validate_rmsd_angle.auth_asym_id_3 B _pdbx_validate_rmsd_angle.auth_comp_id_3 PHE _pdbx_validate_rmsd_angle.auth_seq_id_3 24 _pdbx_validate_rmsd_angle.PDB_ins_code_3 . _pdbx_validate_rmsd_angle.label_alt_id_3 . _pdbx_validate_rmsd_angle.angle_value 116.06 _pdbx_validate_rmsd_angle.angle_target_value 120.80000000000001 _pdbx_validate_rmsd_angle.angle_deviation -4.74 _pdbx_validate_rmsd_angle.angle_standard_deviation 0.7000000000000001 _pdbx_validate_rmsd_angle.linker_flag N # _pdbx_validate_torsion.id 1 _pdbx_validate_torsion.PDB_model_num 1 _pdbx_validate_torsion.auth_comp_id ASN _pdbx_validate_torsion.auth_asym_id B _pdbx_validate_torsion.auth_seq_id 3 _pdbx_validate_torsion.PDB_ins_code . _pdbx_validate_torsion.label_alt_id . _pdbx_validate_torsion.phi -100.56 _pdbx_validate_torsion.psi 62.43 # loop_ _pdbx_unobs_or_zero_occ_atoms.id _pdbx_unobs_or_zero_occ_atoms.PDB_model_num _pdbx_unobs_or_zero_occ_atoms.polymer_flag _pdbx_unobs_or_zero_occ_atoms.occupancy_flag _pdbx_unobs_or_zero_occ_atoms.auth_asym_id _pdbx_unobs_or_zero_occ_atoms.auth_comp_id _pdbx_unobs_or_zero_occ_atoms.auth_seq_id _pdbx_unobs_or_zero_occ_atoms.PDB_ins_code _pdbx_unobs_or_zero_occ_atoms.auth_atom_id _pdbx_unobs_or_zero_occ_atoms.label_alt_id _pdbx_unobs_or_zero_occ_atoms.label_asym_id _pdbx_unobs_or_zero_occ_atoms.label_comp_id _pdbx_unobs_or_zero_occ_atoms.label_seq_id _pdbx_unobs_or_zero_occ_atoms.label_atom_id 1 1 Y 1 B GLU 21 . CD . B GLU 21 CD 2 1 Y 1 B GLU 21 . OE1 . B GLU 21 OE1 3 1 Y 1 B GLU 21 . OE2 . B GLU 21 OE2 # _pdbx_unobs_or_zero_occ_residues.id 1 _pdbx_unobs_or_zero_occ_residues.polymer_flag y _pdbx_unobs_or_zero_occ_residues.occupancy_flag 1 _pdbx_unobs_or_zero_occ_residues.PDB_model_num 1 _pdbx_unobs_or_zero_occ_residues.auth_asym_id B _pdbx_unobs_or_zero_occ_residues.auth_comp_id THR _pdbx_unobs_or_zero_occ_residues.auth_seq_id 30 _pdbx_unobs_or_zero_occ_residues.PDB_ins_code ? _pdbx_unobs_or_zero_occ_residues.label_asym_id B _pdbx_unobs_or_zero_occ_residues.label_comp_id THR _pdbx_unobs_or_zero_occ_residues.label_seq_id 30 # loop_ _pdbx_entity_nonpoly.entity_id _pdbx_entity_nonpoly.comp_id _pdbx_entity_nonpoly.name 3 CL 'CHLORIDE ION' 4 HOH water # _model_server_stats.io_time_ms 6 _model_server_stats.parse_time_ms 59 _model_server_stats.create_model_time_ms 3 _model_server_stats.query_time_ms 221 _model_server_stats.encode_time_ms 36 _model_server_stats.element_count 480 # ciftools-java-ciftools-java-7.0.1/src/test/resources/cif/4cxl.cif.gz000066400000000000000000000453701476632315300253370ustar00rootroot00000000000000Sb4cxl.cif}s:z5XX/)o7{^ҶsS=*Yfb+KnI΍BPRzlYȃ,d3듿]wc;v5^f?ˇ1~?_O˗Jm<=6d⏓M=͔\ü<:?O 6o=[.t>jF?_x1ynmUCմp0}(.6wt7:5Sؗtp8یy8nt1 yl^_#h Rj֮bdI\{#Y5Xr2~76y۱ugSwp)hfge.<{xt,dt 9!hF8m7|~?o?=n~?_]gw//˛ϲ?]_]Y Uvq0|h0@ï7 u~iDG7zkeD|^L~7҅Wxmf}Yg8/ssxUCwy ^4T\n <*ZN+t(A=OãǓU=>-OlI="'G >;  sAߧ>_&jR' ^lf\=8Zdof:ݼ&lxN/ͦ'i-f66_M,Ól]޷u ]x{td/ qӛ C*ȥ߷pI]<9`}G >r">j8pg"ND w.L JD_>T@މpg#!B"Gŷy;_&]nhdgMSeSS]|<'eD`:H1o k{u1}<1[a =~{)A4#D@7[@=/^Mӭ_/'XBu""SpfU;NůNwǕ^MXo ~(qyXB}3#0qÔӻk9^.`;Lk@Q\$(7շv3vz;/yi?]nNjrrrwqrw/g_NBIyk1qo9q'_p+x~~;`p$\s&qhJW+az 0s٧|vJ?E5<]G|M#hltMŰɶ' 7.~yDM59wpjWX/do|t1ңQ+>{וxS.L^b6FteCy @l<^Og<$iBSY 7T-#Kup~su}8Cy*K{kJӜ~c,ڼc^R1&g٢.8⚞&z6 ןЮ4f hG٧\2:/!Yõ G'0 ,:o*Ncu=2P'#Fم4N^ibJ`}5Ƶx8~H="FJ&AaddcUh)4*0~}XU% Q_0KZ}_2_\qNתw5l0/~p,1wwQs%ijulY`7[}`;voͶb  0>.;Cfv+_o c辳s߾*yDeUvȃnFyHSykXdCf>͘'ev:̵*F2oHyuv^g2Pr$@A }:=<;ku%0|TWQTkg#QԤXyc:Ib:[eEA چr$& շ{\Fqaem >%0 SuCyYѰË9K]w7|8Vsh]ߜC_} )۷ nKh9KPOv2a\ln!voS[ 7PXuC_9z[PAMyAW%ok5h`5ӿvµ owUwN%-n}KIMxل&A3c 0ۣ/ůܓ z3y)D>h?B ^M6KF KkLQv17[F-ҵ&,$۴/Am3y5cP؂{Dv^r3§ ,Ŀ9|\߂ze[v=85Rd_.a% `waÌ\QW"u>"/U#m> ݗs7׽Cϝ~zqtus}]ьvUoVR?t6x]衝<,I2aO%Qb_˱}mk!K=Lv@1m_͐o=O;{jZd 14OR#8)fG4 ގNP[f %JYtAHKWvr˕*u*5P@U]R`U]qOmCUM?4X㾄v&‚<#K+kkɼ_H^?[H^?[H;WΕ;:rjF =* Sp}hi7 \ wziM1>]Zqܳ=,?<|JowC?_Noo>]e`uvtzzvvO7w6ݍh5|hR)O/~8|tyew}YvS~uszvyyvzf DCŰH}M=m73?qusyvֆ]b #/xH%c2hbml)kw]\}./&ǃcx:YߎmvmJ>svSpɦlaX@ƩhK>)= J2(1*sDɑUucEm%ӷ|z>K\"6KѼzjjepi)_>Yb> G%b#q"oEٽZ ~mK*4+4||ᬘ4xȥ> s 7xި㯯 nVѐ?Q<@[]`VMSM%u.?KZo^~B&Cp' yJԓ)&LPxktQ)Qe'N3a,TJ6~#L?擇vN1=rw]nĹv~w ?X.|~dʘ`Ñd` ΦjםL^Ka31'uHT1y_~_2'L舲tocު,,-m'/G6#/ie(G0|lrLhh˱r |,2F]v~vLФ z07v1ю[,ѾH(&z,VbW#r;A]C>C<߂?0 i韓Z/w^jzrGˡS4uϐ( L778fxjk >\R탤C =$;T{Amc 88[S$v__AZwM/EQJn> ʑ(HVuCkL\CkP?\>jKNZ.Zp8I7;]-H\ARHx uTFy7KtNTh$v< ҵ¥nIȯϓjc$E\;3.R*"U{J;IuW@_([:N[Q-ܟTYR'6L]y2s/9lwWݴj_ڎ?YmUQ?Qj|Q*mΈeH|T;ޝR&{wS"HtH6HOt*@|=$NԜ^!'%;u2YmCoCuA[?_g{=5hY} jZoBm7:PyN,G7W ]P_eH62FY4E訑1$G)Qɯ"SBŢ#w(h9#jA76i0tv1F9ʡ%T[ccdy9:bQPM~52÷2k( iA1D`m!)M4#;bR¡"2>rT1FMc4s#;ڢMbX*G`={ B#1=#Gjn &ct O]Gu #]Rʑ$Hĵ*)AC'RG!KdB@0S71Lhf领T8⺈ySQJ7jIVFUCL)k"` `)Y(D=&ў [a e:٦SW1UWT P^`Q3..s sʚH+0{(9ԅjf#ČQPJU 4I2"3iFE 5g.tpmdfv(B BQF|p q 2+|hģ{ԇ!{)[5̧Ũ&uǩgD5[U(?나9H D'ەBAP% ?G5)5"v2c>2_^, S,i=a/D! 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'Zheng, J.' 2 ? # _citation.book_publisher ? _citation.country ? _citation.id primary _citation.journal_abbrev 'To Be Published' _citation.journal_id_ASTM ? _citation.journal_id_CSD 353 _citation.journal_id_ISSN ? _citation.journal_volume ? _citation.page_first ? _citation.page_last ? _citation.title 'Amyloid core of RIP1' _citation.year ? _citation.pdbx_database_id_DOI ? _citation.pdbx_database_id_PubMed ? # loop_ _citation_author.citation_id _citation_author.name _citation_author.ordinal primary 'Li, J.X.' 1 primary 'Zheng, J.' 2 # _cell.angle_alpha 90 _cell.angle_beta 107.97 _cell.angle_gamma 90 _cell.entry_id 5ZMZ _cell.length_a 29.44 _cell.length_b 4.8 _cell.length_c 18.94 _cell.Z_PDB 4 _cell.pdbx_unique_axis ? # _symmetry.entry_id 5ZMZ _symmetry.cell_setting ? _symmetry.Int_Tables_number 5 _symmetry.space_group_name_Hall ? _symmetry.space_group_name_H-M 'C 1 2 1' # loop_ _entity.details _entity.formula_weight _entity.id _entity.src_method _entity.type _entity.pdbx_description _entity.pdbx_number_of_molecules _entity.pdbx_mutation _entity.pdbx_fragment _entity.pdbx_ec ? 429.511 1 man polymer 'Amyloid core of RIP1' 1 ? ? ? ? 18.015 2 nat water water 1 ? ? ? # _entity_poly.entity_id 1 _entity_poly.nstd_linkage no _entity_poly.nstd_monomer no _entity_poly.type polypeptide(L) _entity_poly.pdbx_strand_id A _entity_poly.pdbx_seq_one_letter_code IQIG _entity_poly.pdbx_seq_one_letter_code_can IQIG _entity_poly.pdbx_target_identifier ? # loop_ _entity_poly_seq.entity_id _entity_poly_seq.hetero _entity_poly_seq.mon_id _entity_poly_seq.num 1 n ILE 1 1 n GLN 2 1 n ILE 3 1 n GLY 4 # _entity_src_gen.entity_id 1 _entity_src_gen.pdbx_gene_src_gene ? _entity_src_gen.pdbx_gene_src_scientific_name 'Homo sapiens' _entity_src_gen.plasmid_name ? _entity_src_gen.pdbx_src_id 1 _entity_src_gen.pdbx_beg_seq_num 1 _entity_src_gen.pdbx_end_seq_num 4 # _struct_ref.id 1 _struct_ref.db_name UNP _struct_ref.db_code RIPK1_HUMAN _struct_ref.pdbx_db_accession Q13546 _struct_ref.pdbx_db_isoform . _struct_ref.entity_id 1 _struct_ref.pdbx_seq_one_letter_code IQIG _struct_ref.pdbx_align_begin 539 # _struct_ref_seq.align_id 1 _struct_ref_seq.ref_id 1 _struct_ref_seq.pdbx_PDB_id_code 5ZMZ _struct_ref_seq.pdbx_strand_id A _struct_ref_seq.seq_align_beg 1 _struct_ref_seq.pdbx_seq_align_beg_ins_code . _struct_ref_seq.seq_align_end 4 _struct_ref_seq.pdbx_seq_align_end_ins_code . _struct_ref_seq.pdbx_db_accession Q13546 _struct_ref_seq.db_align_beg 539 _struct_ref_seq.pdbx_db_align_beg_ins_code . _struct_ref_seq.db_align_end 542 _struct_ref_seq.pdbx_db_align_end_ins_code . _struct_ref_seq.pdbx_auth_seq_align_beg 1 _struct_ref_seq.pdbx_auth_seq_align_end 4 # loop_ _chem_comp.formula _chem_comp.formula_weight _chem_comp.id _chem_comp.mon_nstd_flag _chem_comp.name _chem_comp.type _chem_comp.pdbx_synonyms 'C5 H10 N2 O3' 146.144 GLN y GLUTAMINE 'l-peptide linking' ? 'C2 H5 N O2' 75.067 GLY y GLYCINE 'peptide linking' ? 'H2 O' 18.015 HOH . WATER non-polymer ? 'C6 H13 N O2' 131.173 ILE y ISOLEUCINE 'l-peptide linking' ? # _exptl.entry_id 5ZMZ _exptl.method 'X-RAY DIFFRACTION' # _exptl_crystal.colour . _exptl_crystal.density_diffrn . _exptl_crystal.density_Matthews 1.48 _exptl_crystal.density_method . _exptl_crystal.density_percent_sol 17 _exptl_crystal.description . _exptl_crystal.F_000 . _exptl_crystal.id 1 _exptl_crystal.preparation . _exptl_crystal.size_max . _exptl_crystal.size_mid . _exptl_crystal.size_min . _exptl_crystal.size_rad . _exptl_crystal.colour_lustre . _exptl_crystal.colour_modifier . _exptl_crystal.colour_primary . _exptl_crystal.density_meas . _exptl_crystal.density_meas_esd . _exptl_crystal.density_meas_gt . _exptl_crystal.density_meas_lt . _exptl_crystal.density_meas_temp . _exptl_crystal.density_meas_temp_esd . _exptl_crystal.density_meas_temp_gt . _exptl_crystal.density_meas_temp_lt . _exptl_crystal.pdbx_crystal_image_url . _exptl_crystal.pdbx_crystal_image_format . _exptl_crystal.pdbx_mosaicity . _exptl_crystal.pdbx_mosaicity_esd . # _exptl_crystal_grow.apparatus . _exptl_crystal_grow.atmosphere . _exptl_crystal_grow.crystal_id 1 _exptl_crystal_grow.details . _exptl_crystal_grow.method 'VAPOR DIFFUSION, HANGING DROP' _exptl_crystal_grow.method_ref . _exptl_crystal_grow.pH 7 _exptl_crystal_grow.pressure . _exptl_crystal_grow.pressure_esd . _exptl_crystal_grow.seeding . _exptl_crystal_grow.seeding_ref . _exptl_crystal_grow.temp 293 _exptl_crystal_grow.temp_details . _exptl_crystal_grow.temp_esd . _exptl_crystal_grow.time . _exptl_crystal_grow.pdbx_details '0.2M magnesium chloride, 0.1M Sodium HEPES, pH 7.0, 25% (v/v) PEG 200' _exptl_crystal_grow.pdbx_pH_range . # _diffrn.ambient_environment . _diffrn.ambient_temp 100 _diffrn.ambient_temp_details . _diffrn.ambient_temp_esd . _diffrn.crystal_id 1 _diffrn.crystal_support . _diffrn.crystal_treatment . _diffrn.details . _diffrn.id 1 _diffrn.ambient_pressure . _diffrn.ambient_pressure_esd . _diffrn.ambient_pressure_gt . _diffrn.ambient_pressure_lt . _diffrn.ambient_temp_gt . _diffrn.ambient_temp_lt . # _diffrn_detector.details . _diffrn_detector.detector PIXEL _diffrn_detector.diffrn_id 1 _diffrn_detector.type 'DECTRIS PILATUS3 S 6M' _diffrn_detector.area_resol_mean . _diffrn_detector.dtime . _diffrn_detector.pdbx_frames_total . _diffrn_detector.pdbx_collection_time_total . _diffrn_detector.pdbx_collection_date 2013-12-27 # _diffrn_radiation.collimation . _diffrn_radiation.diffrn_id 1 _diffrn_radiation.filter_edge . _diffrn_radiation.inhomogeneity . _diffrn_radiation.monochromator . _diffrn_radiation.polarisn_norm . _diffrn_radiation.polarisn_ratio . _diffrn_radiation.probe . _diffrn_radiation.type . _diffrn_radiation.xray_symbol . _diffrn_radiation.wavelength_id 1 _diffrn_radiation.pdbx_monochromatic_or_laue_m_l M _diffrn_radiation.pdbx_wavelength_list . _diffrn_radiation.pdbx_wavelength . _diffrn_radiation.pdbx_diffrn_protocol 'SINGLE WAVELENGTH' _diffrn_radiation.pdbx_analyzer . _diffrn_radiation.pdbx_scattering_type x-ray # _diffrn_radiation_wavelength.id 1 _diffrn_radiation_wavelength.wavelength 0.97853 _diffrn_radiation_wavelength.wt 1 # _diffrn_source.current . _diffrn_source.details . _diffrn_source.diffrn_id 1 _diffrn_source.power . _diffrn_source.size . _diffrn_source.source SYNCHROTRON _diffrn_source.target . _diffrn_source.type 'SSRF BEAMLINE BL19U1' _diffrn_source.voltage . _diffrn_source.take-off_angle . _diffrn_source.pdbx_wavelength_list 0.97853 _diffrn_source.pdbx_wavelength . _diffrn_source.pdbx_synchrotron_beamline BL19U1 _diffrn_source.pdbx_synchrotron_site SSRF # _reflns.B_iso_Wilson_estimate . _reflns.entry_id 5ZMZ _reflns.data_reduction_details . _reflns.data_reduction_method . _reflns.d_resolution_high 1.4000000000000001 _reflns.d_resolution_low 18.016000000000002 _reflns.details . _reflns.limit_h_max . _reflns.limit_h_min . _reflns.limit_k_max . _reflns.limit_k_min . _reflns.limit_l_max . _reflns.limit_l_min . _reflns.number_all . _reflns.number_obs 564 _reflns.observed_criterion . _reflns.observed_criterion_F_max . _reflns.observed_criterion_F_min . _reflns.observed_criterion_I_max . _reflns.observed_criterion_I_min . _reflns.observed_criterion_sigma_F . _reflns.observed_criterion_sigma_I . _reflns.percent_possible_obs 94.31 _reflns.R_free_details . _reflns.Rmerge_F_all . _reflns.Rmerge_F_obs . _reflns.Friedel_coverage . _reflns.number_gt . _reflns.threshold_expression . _reflns.pdbx_redundancy 12.600000000000001 _reflns.pdbx_Rmerge_I_obs . _reflns.pdbx_Rmerge_I_all . _reflns.pdbx_Rsym_value . _reflns.pdbx_netI_over_av_sigmaI . _reflns.pdbx_netI_over_sigmaI 22.5 _reflns.pdbx_res_netI_over_av_sigmaI_2 . _reflns.pdbx_res_netI_over_sigmaI_2 . _reflns.pdbx_chi_squared . _reflns.pdbx_scaling_rejects . _reflns.pdbx_d_res_high_opt . _reflns.pdbx_d_res_low_opt . _reflns.pdbx_d_res_opt_method . _reflns.phase_calculation_details . _reflns.pdbx_Rrim_I_all . _reflns.pdbx_Rpim_I_all . _reflns.pdbx_d_opt . _reflns.pdbx_number_measured_all . _reflns.pdbx_diffrn_id 1 _reflns.pdbx_ordinal 1 _reflns.pdbx_CC_half 0.976 _reflns.pdbx_R_split . # _reflns_shell.d_res_high 1.4000000000000001 _reflns_shell.d_res_low 1.52 _reflns_shell.meanI_over_sigI_all . _reflns_shell.meanI_over_sigI_obs . _reflns_shell.number_measured_all . _reflns_shell.number_measured_obs . _reflns_shell.number_possible . _reflns_shell.number_unique_all . _reflns_shell.number_unique_obs 136 _reflns_shell.percent_possible_all . _reflns_shell.percent_possible_obs . _reflns_shell.Rmerge_F_all . _reflns_shell.Rmerge_F_obs . _reflns_shell.Rmerge_I_all . _reflns_shell.Rmerge_I_obs . _reflns_shell.meanI_over_sigI_gt . _reflns_shell.meanI_over_uI_all . _reflns_shell.meanI_over_uI_gt . _reflns_shell.number_measured_gt . _reflns_shell.number_unique_gt . _reflns_shell.percent_possible_gt . _reflns_shell.Rmerge_F_gt . _reflns_shell.Rmerge_I_gt . _reflns_shell.pdbx_redundancy . _reflns_shell.pdbx_Rsym_value . _reflns_shell.pdbx_chi_squared . _reflns_shell.pdbx_netI_over_sigmaI_all . _reflns_shell.pdbx_netI_over_sigmaI_obs . _reflns_shell.pdbx_Rrim_I_all . _reflns_shell.pdbx_Rpim_I_all . _reflns_shell.pdbx_rejects . _reflns_shell.pdbx_ordinal 1 _reflns_shell.pdbx_diffrn_id 1 _reflns_shell.pdbx_CC_half 0.909 _reflns_shell.pdbx_R_split . # _refine.aniso_B[1][1] . _refine.aniso_B[1][2] . _refine.aniso_B[1][3] . _refine.aniso_B[2][2] . _refine.aniso_B[2][3] . _refine.aniso_B[3][3] . _refine.B_iso_max . _refine.B_iso_mean . _refine.B_iso_min . _refine.correlation_coeff_Fo_to_Fc . _refine.correlation_coeff_Fo_to_Fc_free . _refine.details . _refine.diff_density_max . _refine.diff_density_max_esd . _refine.diff_density_min . _refine.diff_density_min_esd . _refine.diff_density_rms . _refine.diff_density_rms_esd . _refine.entry_id 5ZMZ _refine.pdbx_refine_id 'X-RAY DIFFRACTION' _refine.ls_abs_structure_details . _refine.ls_abs_structure_Flack . _refine.ls_abs_structure_Flack_esd . _refine.ls_abs_structure_Rogers . _refine.ls_abs_structure_Rogers_esd . _refine.ls_d_res_high 1.4000000000000001 _refine.ls_d_res_low 18.016000000000002 _refine.ls_extinction_coef . _refine.ls_extinction_coef_esd . _refine.ls_extinction_expression . _refine.ls_extinction_method . _refine.ls_goodness_of_fit_all . _refine.ls_goodness_of_fit_all_esd . _refine.ls_goodness_of_fit_obs . _refine.ls_goodness_of_fit_obs_esd . _refine.ls_hydrogen_treatment . _refine.ls_matrix_type . _refine.ls_number_constraints . _refine.ls_number_parameters . _refine.ls_number_reflns_all . _refine.ls_number_reflns_obs 564 _refine.ls_number_reflns_R_free 57 _refine.ls_number_reflns_R_work . _refine.ls_number_restraints . _refine.ls_percent_reflns_obs 94.31 _refine.ls_percent_reflns_R_free 10.11 _refine.ls_R_factor_all . _refine.ls_R_factor_obs 0.24 _refine.ls_R_factor_R_free 0.2754 _refine.ls_R_factor_R_free_error . _refine.ls_R_factor_R_free_error_details . _refine.ls_R_factor_R_work 0.2349 _refine.ls_R_Fsqd_factor_obs . _refine.ls_R_I_factor_obs . _refine.ls_redundancy_reflns_all . _refine.ls_redundancy_reflns_obs . _refine.ls_restrained_S_all . _refine.ls_restrained_S_obs . _refine.ls_shift_over_esd_max . _refine.ls_shift_over_esd_mean . _refine.ls_structure_factor_coef . _refine.ls_weighting_details . _refine.ls_weighting_scheme . _refine.ls_wR_factor_all . _refine.ls_wR_factor_obs . _refine.ls_wR_factor_R_free . _refine.ls_wR_factor_R_work . _refine.occupancy_max . _refine.occupancy_min . _refine.solvent_model_details . _refine.solvent_model_param_bsol . _refine.solvent_model_param_ksol . _refine.ls_R_factor_gt . _refine.ls_goodness_of_fit_gt . _refine.ls_goodness_of_fit_ref . _refine.ls_shift_over_su_max . _refine.ls_shift_over_su_max_lt . _refine.ls_shift_over_su_mean . _refine.ls_shift_over_su_mean_lt . _refine.pdbx_ls_sigma_I . _refine.pdbx_ls_sigma_F 1.37 _refine.pdbx_ls_sigma_Fsqd . _refine.pdbx_data_cutoff_high_absF . _refine.pdbx_data_cutoff_high_rms_absF . _refine.pdbx_data_cutoff_low_absF . _refine.pdbx_isotropic_thermal_model . _refine.pdbx_ls_cross_valid_method 'FREE R-VALUE' _refine.pdbx_method_to_determine_struct 'MOLECULAR REPLACEMENT' _refine.pdbx_starting_model 5ZCK _refine.pdbx_stereochemistry_target_values . _refine.pdbx_R_Free_selection_details . _refine.pdbx_stereochem_target_val_spec_case . _refine.pdbx_overall_ESU_R . _refine.pdbx_overall_ESU_R_Free . _refine.pdbx_solvent_vdw_probe_radii 1.11 _refine.pdbx_solvent_ion_probe_radii . _refine.pdbx_solvent_shrinkage_radii 0.9 _refine.pdbx_real_space_R . _refine.pdbx_density_correlation . _refine.pdbx_pd_number_of_powder_patterns . _refine.pdbx_pd_number_of_points . _refine.pdbx_pd_meas_number_of_points . _refine.pdbx_pd_proc_ls_prof_R_factor . _refine.pdbx_pd_proc_ls_prof_wR_factor . _refine.pdbx_pd_Marquardt_correlation_coeff . _refine.pdbx_pd_Fsqrd_R_factor . _refine.pdbx_pd_ls_matrix_band_width . _refine.pdbx_overall_phase_error 34.4 _refine.pdbx_overall_SU_R_free_Cruickshank_DPI . _refine.pdbx_overall_SU_R_free_Blow_DPI . _refine.pdbx_overall_SU_R_Blow_DPI . _refine.pdbx_TLS_residual_ADP_flag . _refine.pdbx_diffrn_id 1 _refine.overall_SU_B . _refine.overall_SU_ML 0.21 _refine.overall_SU_R_Cruickshank_DPI . _refine.overall_SU_R_free . _refine.overall_FOM_free_R_set . _refine.overall_FOM_work_R_set . _refine.pdbx_average_fsc_overall . _refine.pdbx_average_fsc_work . _refine.pdbx_average_fsc_free . # _refine_hist.pdbx_refine_id 'X-RAY DIFFRACTION' _refine_hist.cycle_id LAST _refine_hist.pdbx_number_atoms_protein 30 _refine_hist.pdbx_number_atoms_nucleic_acid 0 _refine_hist.pdbx_number_atoms_ligand 0 _refine_hist.number_atoms_solvent 1 _refine_hist.number_atoms_total 31 _refine_hist.d_res_high 1.4000000000000001 _refine_hist.d_res_low 18.016000000000002 # loop_ _refine_ls_restr.pdbx_refine_id _refine_ls_restr.criterion _refine_ls_restr.dev_ideal _refine_ls_restr.dev_ideal_target _refine_ls_restr.number _refine_ls_restr.rejects _refine_ls_restr.type _refine_ls_restr.weight _refine_ls_restr.pdbx_restraint_function 'X-RAY DIFFRACTION' . 0.008 . 29 . f_bond_d . . 'X-RAY DIFFRACTION' . 1.184 . 38 . f_angle_d . . 'X-RAY DIFFRACTION' . 13.801 . 11 . f_dihedral_angle_d . . 'X-RAY DIFFRACTION' . 0.046 . 5 . f_chiral_restr . . 'X-RAY DIFFRACTION' . 0.003 . 5 . f_plane_restr . . # _struct.entry_id 5ZMZ _struct.title 'Amyloid core of RIP1' _struct.pdbx_descriptor 'Amyloid core of RIP1' # _struct_keywords.entry_id 5ZMZ _struct_keywords.text 'amyloid core,RIP1,PROTEIN BINDING' _struct_keywords.pdbx_keywords 'PROTEIN BINDING' # loop_ _struct_asym.details _struct_asym.entity_id _struct_asym.id _struct_asym.pdbx_modified _struct_asym.pdbx_blank_PDB_chainid_flag ? 1 A N N ? 2 B N N # _atom_sites.entry_id 5ZMZ _atom_sites.fract_transf_matrix[1][1] 0.033967 _atom_sites.fract_transf_matrix[1][2] 0 _atom_sites.fract_transf_matrix[1][3] 0.011016 _atom_sites.fract_transf_matrix[2][1] 0 _atom_sites.fract_transf_matrix[2][2] 0.208333 _atom_sites.fract_transf_matrix[2][3] 0 _atom_sites.fract_transf_matrix[3][1] 0 _atom_sites.fract_transf_matrix[3][2] 0 _atom_sites.fract_transf_matrix[3][3] 0.055506 _atom_sites.fract_transf_vector[1] 0 _atom_sites.fract_transf_vector[2] 0 _atom_sites.fract_transf_vector[3] 0 # loop_ _atom_type.symbol C N O # loop_ _atom_site.group_PDB _atom_site.id _atom_site.type_symbol _atom_site.label_atom_id _atom_site.label_comp_id _atom_site.label_seq_id _atom_site.label_alt_id _atom_site.pdbx_PDB_ins_code _atom_site.label_asym_id _atom_site.label_entity_id _atom_site.Cartn_x _atom_site.Cartn_y _atom_site.Cartn_z _atom_site.occupancy _atom_site.B_iso_or_equiv _atom_site.pdbx_formal_charge _atom_site.auth_atom_id _atom_site.auth_comp_id _atom_site.auth_seq_id _atom_site.auth_asym_id _atom_site.pdbx_PDB_model_num ATOM 1 N N ILE 1 . . A 1 10.752 0.036 5.972 1 9.66 ? N ILE 1 A 1 ATOM 2 C CA ILE 1 . . A 1 9.668 0.212 5.018 1 6.08 ? CA ILE 1 A 1 ATOM 3 C C ILE 1 . . A 1 8.392 -0.442 5.537 1 5.76 ? C ILE 1 A 1 ATOM 4 O O ILE 1 . . A 1 8.347 -1.652 5.718 1 6.17 ? O ILE 1 A 1 ATOM 5 C CB ILE 1 . . A 1 10.03 -0.385 3.661 1 6.46 ? CB ILE 1 A 1 ATOM 6 C CG1 ILE 1 . . A 1 11.347 0.208 3.171 1 6.78 ? CG1 ILE 1 A 1 ATOM 7 C CG2 ILE 1 . . A 1 8.941 -0.12 2.654 1 5.89 ? CG2 ILE 1 A 1 ATOM 8 C CD1 ILE 1 . . A 1 11.88 -0.479 1.946 1 7.84 ? CD1 ILE 1 A 1 ATOM 9 N N GLN 2 . . A 1 7.375 0.381 5.789 1 4.41 ? N GLN 2 A 1 ATOM 10 C CA GLN 2 . . A 1 6.058 -0.066 6.22 1 5.68 ? CA GLN 2 A 1 ATOM 11 C C GLN 2 . . A 1 5.037 0.503 5.249 1 4.66 ? C GLN 2 A 1 ATOM 12 O O GLN 2 . . A 1 4.997 1.712 5.036 1 4.88 ? O GLN 2 A 1 ATOM 13 C CB GLN 2 . . A 1 5.765 0.395 7.656 1 5.23 ? CB GLN 2 A 1 ATOM 14 C CG GLN 2 . . A 1 6.582 -0.35 8.684 1 5.69 ? CG GLN 2 A 1 ATOM 15 C CD GLN 2 . . A 1 6.574 0.288 10.055 1 6.28 ? CD GLN 2 A 1 ATOM 16 O OE1 GLN 2 . . A 1 6.565 1.507 10.189 1 8.77 ? OE1 GLN 2 A 1 ATOM 17 N NE2 GLN 2 . . A 1 6.59 -0.542 11.083 1 7.11 ? NE2 GLN 2 A 1 ATOM 18 N N ILE 3 . . A 1 4.233 -0.374 4.655 1 4.19 ? N ILE 3 A 1 ATOM 19 C CA ILE 3 . . A 1 3.232 0.025 3.675 1 4.67 ? CA ILE 3 A 1 ATOM 20 C C ILE 3 . . A 1 1.914 -0.634 4.035 1 4.64 ? C ILE 3 A 1 ATOM 21 O O ILE 3 . . A 1 1.869 -1.847 4.188 1 5.74 ? O ILE 3 A 1 ATOM 22 C CB ILE 3 . . A 1 3.622 -0.389 2.234 1 4.72 ? CB ILE 3 A 1 ATOM 23 C CG1 ILE 3 . . A 1 4.984 0.195 1.851 1 5.93 ? CG1 ILE 3 A 1 ATOM 24 C CG2 ILE 3 . . A 1 2.547 0.047 1.265 1 6.45 ? CG2 ILE 3 A 1 ATOM 25 C CD1 ILE 3 . . A 1 5.566 -0.372 0.555 1 7.25 ? CD1 ILE 3 A 1 ATOM 26 N N GLY 4 . . A 1 0.853 0.149 4.188 1 5.86 ? N GLY 4 A 1 ATOM 27 C CA GLY 4 . . A 1 -0.445 -0.445 4.467 1 9 ? CA GLY 4 A 1 ATOM 28 C C GLY 4 . . A 1 -1.372 0.421 5.287 1 12.11 ? C GLY 4 A 1 ATOM 29 O O GLY 4 . . A 1 -2.54 0.069 5.528 1 11.37 ? O GLY 4 A 1 ATOM 30 O OXT GLY 4 . . A 1 -0.96 1.489 5.732 1 14.07 ? OXT GLY 4 A 1 HETATM 31 O O HOH . . . B 2 9.657 2.092 9.206 1 20.41 ? O HOH 101 A 1 # loop_ _pdbx_poly_seq_scheme.asym_id _pdbx_poly_seq_scheme.entity_id _pdbx_poly_seq_scheme.seq_id _pdbx_poly_seq_scheme.mon_id _pdbx_poly_seq_scheme.ndb_seq_num _pdbx_poly_seq_scheme.pdb_seq_num _pdbx_poly_seq_scheme.auth_seq_num _pdbx_poly_seq_scheme.pdb_mon_id _pdbx_poly_seq_scheme.auth_mon_id _pdbx_poly_seq_scheme.pdb_strand_id _pdbx_poly_seq_scheme.pdb_ins_code _pdbx_poly_seq_scheme.hetero A 1 1 ILE 1 1 1 ILE ILE A . n A 1 2 GLN 2 2 2 GLN GLN A . n A 1 3 ILE 3 3 3 ILE ILE A . n A 1 4 GLY 4 4 4 GLY GLY A . n # _pdbx_nonpoly_scheme.asym_id B _pdbx_nonpoly_scheme.entity_id 2 _pdbx_nonpoly_scheme.mon_id HOH _pdbx_nonpoly_scheme.pdb_strand_id A _pdbx_nonpoly_scheme.ndb_seq_num 1 _pdbx_nonpoly_scheme.pdb_seq_num 101 _pdbx_nonpoly_scheme.auth_seq_num 2 _pdbx_nonpoly_scheme.pdb_mon_id HOH _pdbx_nonpoly_scheme.auth_mon_id HOH _pdbx_nonpoly_scheme.pdb_ins_code . # _pdbx_struct_assembly.method_details ? _pdbx_struct_assembly.oligomeric_details monomeric _pdbx_struct_assembly.oligomeric_count 1 _pdbx_struct_assembly.details author_defined_assembly _pdbx_struct_assembly.id 1 # _pdbx_struct_assembly_gen.asym_id_list A,B _pdbx_struct_assembly_gen.assembly_id 1 _pdbx_struct_assembly_gen.oper_expression 1 # loop_ _pdbx_struct_assembly_prop.biol_id _pdbx_struct_assembly_prop.type _pdbx_struct_assembly_prop.value _pdbx_struct_assembly_prop.details 1 'ABSA (A^2)' 0 . 1 MORE 0 . 1 'SSA (A^2)' 690 . # _pdbx_struct_oper_list.id 1 _pdbx_struct_oper_list.type 'identity operation' _pdbx_struct_oper_list.name 1_555 _pdbx_struct_oper_list.symmetry_operation x,y,z _pdbx_struct_oper_list.matrix[1][1] 1 _pdbx_struct_oper_list.matrix[1][2] 0 _pdbx_struct_oper_list.matrix[1][3] 0 _pdbx_struct_oper_list.matrix[2][1] 0 _pdbx_struct_oper_list.matrix[2][2] 1 _pdbx_struct_oper_list.matrix[2][3] 0 _pdbx_struct_oper_list.matrix[3][1] 0 _pdbx_struct_oper_list.matrix[3][2] 0 _pdbx_struct_oper_list.matrix[3][3] 1 _pdbx_struct_oper_list.vector[1] 0 _pdbx_struct_oper_list.vector[2] 0 _pdbx_struct_oper_list.vector[3] 0 # _pdbx_audit_revision_history.ordinal 1 _pdbx_audit_revision_history.data_content_type 'Structure model' _pdbx_audit_revision_history.major_revision 1 _pdbx_audit_revision_history.minor_revision 0 _pdbx_audit_revision_history.revision_date 2019-04-10 # _pdbx_audit_revision_details.ordinal 1 _pdbx_audit_revision_details.revision_ordinal 1 _pdbx_audit_revision_details.data_content_type 'Structure model' _pdbx_audit_revision_details.provider repository _pdbx_audit_revision_details.type 'Initial release' _pdbx_audit_revision_details.description . # loop_ _software.classification _software.date _software.description _software.name _software.type _software.version _software.pdbx_ordinal refinement ? ? PHENIX ? dev_1555 1 'data reduction' ? ? HKL-3000 ? . 2 'data scaling' ? ? HKL-3000 ? . 3 phasing ? ? MLPHARE ? . 4 # _pdbx_audit_support.funding_organization . _pdbx_audit_support.country China _pdbx_audit_support.grant_number . _pdbx_audit_support.ordinal 1 # _pdbx_entity_nonpoly.entity_id 2 _pdbx_entity_nonpoly.comp_id HOH _pdbx_entity_nonpoly.name water # _pdbx_struct_assembly_auth_evidence.id 1 _pdbx_struct_assembly_auth_evidence.assembly_id 1 _pdbx_struct_assembly_auth_evidence.experimental_support none _pdbx_struct_assembly_auth_evidence.details . # _model_server_stats.io_time_ms 2 _model_server_stats.parse_time_ms 50 _model_server_stats.create_model_time_ms 3 _model_server_stats.query_time_ms 232 _model_server_stats.encode_time_ms 28 _model_server_stats.element_count 31 # ciftools-java-ciftools-java-7.0.1/src/test/resources/cif/5zmz.cif.gz000066400000000000000000000145561476632315300253740ustar00rootroot00000000000000db5zmz.cif]ks㶒_[[J z˔lc%~E䵵ˢ(Hb"GPU\K9 h4@\ ~?.YHFR/%! }yn~_zD^ 9}$w;q.7~gwS_/ ٖ91' ߑCD'4 |2 sΫbm@K&a^$ݙ0Ƚ( 6?n94$O~!x2 \ʧ9}ӵ\,p${ƒ~F<Ǭ+yzjJv-ј*RӳP \/[?wJUv 99% 0[} p,{|i_D|bv?V1<'W/*>MeGdh{Gm@Uo$J;lBJ&$zh>nn5J~䬝u&v#!搤0#R2억3lCIÞ ޝ(dw hޕˏ0~eoIU2^5K*)?I9ɂ4ܣQ6/Jzx;0[nSH3>;?6It܁];< Zb?7apJ0)sPY|WjZ |+/ /d8vIwEaA{"?(<㕴NS)%1^khF>6t"bXGtCrG0a\j_;i *^gخ#2-SBQ v ;7C+_H".L:΂jZѻKv{$`hOCNܒlA~O0PùBX9}~>6I.=? o;0K721Py[@G& "w"vE5-%abȍq!WBRij*z4(ScSXv;~g!:Y!5>JCYI/+\\D (U'mTUS }>Hߒ$+4~Cuo ET_fU1N.];2Ʌ?4mq:~>gF/,bJ{t{wxrzh`ZԐ5%Jiw[ ėeFtnڦ=rz4/Oךu7 EggX(Zbq3]L_OZ,#G0^iHM8!U^?Ϸ佹lb $ p]%K"._Tֳ,K \7޲ߧdo_O, +KJҙyL+nPwJxr.mo/V7Yң9τ8UxSO]6;9p(Sg6BmOK 樂=)D﷤2v^{K0\2õfӂ_` `M??7N w[wWP2BV$='#Ùj7FbæTPs4֑|{<)b0 QBLx widZ g_o?h<>e)ڟ涿oʠMy5DoaĸU]-K릐#zA\G aOҦ 0:A-kԀ`[j$v IޠlMPA"m+^i: H'RE~3۟-P-a{72~~qcГ>.z' [emu.Fƻ#0&`1 ] Fy}v/m ^Xɋ"偫Xʚo6j:p+Ǫx\ l.94)RJIaŵhtp:-Mn9k\AGLsh)@uTn,0Z! f'-e Q&,#OQ7`b]O)ȏM~C~Ne^BI/W]aĒn2'1Buؾ%38i=k_s:v O `ZO:9mGシ,ngגDf4K Lkkk˲䤓Ȏ1:"UoI]I~U0L(83X#I p禫r):#tM%XzƃYsmi{=[`G{ttȱ BV%+ְ$/HrifR_;DW0 qHiv6 ϑIh)R>ӁNҗ][mԭ#> hX.GFE95mz"01E#T Jjhe$GFde`o1Я_ *@rMr''{rr! LVGj9KIA낄mw|NU  :Wm)QCjm8&锨!ShDC:)S/!k- W2_fŦH}4SCKGE$tE!9I$m^TzC"V( )kA{URLIeJjCK`6IdLRO'fDbԝJkkG4*#!lĸ=%ጒv4~I*B9)I0WJi qlh#-=IeGQBR9)'jf[$ǽ V1+f!(yJ͗@H(ɓCh粌n"0oW&iMIHb ShHZ5I6\lnP#[MR ˇ&=hwe mHuII%U$mT4#%ApSI%zAv:$:vyL){=I \=)uAjm&]$iV[ټѨϩIՐl)y0hrAo' '"QGBZ0]0-Iw~SAQRlf,. ņ<;,N>%<<Ϯ?Ob|?=_EQYK ^}_⑔$ gctO@ÍT@%H$9qxٞ^gDN7a2{-ғhQO m}t_Z$ٍC5(y̲m6,s"`N*hwb[&W)}Eg=m0n݆Qs >eJHx*vAFH2৸ʽ"1]˥&s%>nddX+& n+xйuz/֏x7s]f5 =l(!%IR ?yOvm%Qđ$@3[tݕ~B)#>=FZ :g0=6!m@: ʶ>u$284d +]~]~jH2.wɎpѾkuR qܻQ3DF\ Dͺ:FH^,"t 5tBT9[̠}ڳ׾"oxT4mS^;ھ*Ss*-#_ldYcL2Qf_ S;Lp1%|)en*œP(3؆ȣ`YnG>#Ug 5<u<⮠4NbR$gT|mў3xzSO"EŴIU*~v'QQ|x0>/pci-pXxc\x,!co|JN!(l]Z~"ם G'Q]w$[mV*Iآ(c]=*=(Zq9 K7a C':g`][&{|ڸ{!(dg _(xO%&]cjdYBz}SqЏdҸ]_gCږ98{ 9981CcET1.8 ǐ64aXck.$Mw;ā9B\$'%?2.ms8@ $<$ WmM0 pÅ:TD%c2>٢3bUFUIƢFRc8Y&P_ 9uj2}r3b4H9]N@`58RAyV6 quJsP6+2[F3vg"D"RNN_ME/4-@k 5ݧTUBO*TA.l?aJE(~Ew>5Ѷۧ\IT{ )-{:@*faΏ=B Ŭ{/'hEQP^{h ޲)Eȏ= 5T ^%9_??|Sr5 ncw;w)sfy3㞩auŵ.ۉx/;{PJŒ:hJ( AIӃN{)Jt!dU9¸M:HUƚc|GQQIxvR87pY ){mW;R؛*g#w?%f@/(޲R]opRO6 U?7q)C}0߯|7{ _Fͦ=l:֧Gw_[ૉ3H qJTp|7 /E+N4ׇ?UiH7{]orb\xˏ&ͣe p u b"KV{q X v8 AOKsoA6<EN9T|&.3Ä>)>- 4#|W8+hWX{_ӏK atciftools-java-ciftools-java-7.0.1/src/test/resources/cif/AF-O49373-F1-model_v4.cif000066400000000000000000016326551476632315300271260ustar00rootroot00000000000000data_AF-O49373-F1 # _entry.id AF-O49373-F1 # loop_ _atom_type.symbol C N O S # loop_ _audit_author.name _audit_author.pdbx_ordinal "Jumper, John" 1 "Evans, Richard" 2 "Pritzel, Alexander" 3 "Green, Tim" 4 "Figurnov, Michael" 5 "Ronneberger, Olaf" 6 "Tunyasuvunakool, Kathryn" 7 "Bates, Russ" 8 "Zidek, Augustin" 9 "Potapenko, Anna" 10 "Bridgland, Alex" 11 "Meyer, Clemens" 12 "Kohl, Simon A. A." 13 "Ballard, Andrew J." 14 "Cowie, Andrew" 15 "Romera-Paredes, Bernardino" 16 "Nikolov, Stanislav" 17 "Jain, Rishub" 18 "Adler, Jonas" 19 "Back, Trevor" 20 "Petersen, Stig" 21 "Reiman, David" 22 "Clancy, Ellen" 23 "Zielinski, Michal" 24 "Steinegger, Martin" 25 "Pacholska, Michalina" 26 "Berghammer, Tamas" 27 "Silver, David" 28 "Vinyals, Oriol" 29 "Senior, Andrew W." 30 "Kavukcuoglu, Koray" 31 "Kohli, Pushmeet" 32 "Hassabis, Demis" 33 # _audit_conform.dict_location https://raw.githubusercontent.com/ihmwg/ModelCIF/master/dist/mmcif_ma.dic _audit_conform.dict_name mmcif_ma.dic _audit_conform.dict_version 1.3.9 # loop_ _chem_comp.formula _chem_comp.formula_weight _chem_comp.id _chem_comp.mon_nstd_flag _chem_comp.name _chem_comp.pdbx_synonyms _chem_comp.type "C3 H7 N O2" 89.093 ALA y ALANINE ? "L-PEPTIDE LINKING" "C6 H15 N4 O2" 175.209 ARG y ARGININE ? "L-PEPTIDE LINKING" "C4 H8 N2 O3" 132.118 ASN y ASPARAGINE ? "L-PEPTIDE LINKING" "C4 H7 N O4" 133.103 ASP y "ASPARTIC ACID" ? "L-PEPTIDE LINKING" "C3 H7 N O2 S" 121.158 CYS y CYSTEINE ? "L-PEPTIDE LINKING" "C5 H10 N2 O3" 146.144 GLN y GLUTAMINE ? "L-PEPTIDE LINKING" "C5 H9 N O4" 147.129 GLU y "GLUTAMIC ACID" ? "L-PEPTIDE LINKING" "C2 H5 N O2" 75.067 GLY y GLYCINE ? "PEPTIDE LINKING" "C6 H10 N3 O2" 156.162 HIS y HISTIDINE ? "L-PEPTIDE LINKING" "C6 H13 N O2" 131.173 ILE y ISOLEUCINE ? "L-PEPTIDE LINKING" "C6 H13 N O2" 131.173 LEU y LEUCINE ? "L-PEPTIDE LINKING" "C6 H15 N2 O2" 147.195 LYS y LYSINE ? "L-PEPTIDE LINKING" "C5 H11 N O2 S" 149.211 MET y METHIONINE ? "L-PEPTIDE LINKING" "C9 H11 N O2" 165.189 PHE y PHENYLALANINE ? "L-PEPTIDE LINKING" "C5 H9 N O2" 115.130 PRO y PROLINE ? "L-PEPTIDE LINKING" "C3 H7 N O3" 105.093 SER y SERINE ? "L-PEPTIDE LINKING" "C4 H9 N O3" 119.119 THR y THREONINE ? "L-PEPTIDE LINKING" "C11 H12 N2 O2" 204.225 TRP y TRYPTOPHAN ? "L-PEPTIDE LINKING" "C9 H11 N O3" 181.189 TYR y TYROSINE ? "L-PEPTIDE LINKING" "C5 H11 N O2" 117.146 VAL y VALINE ? "L-PEPTIDE LINKING" # _citation.book_publisher ? _citation.country UK _citation.id primary _citation.journal_full Nature _citation.journal_id_ASTM NATUAS _citation.journal_id_CSD 0006 _citation.journal_id_ISSN 0028-0836 _citation.journal_volume 596 _citation.page_first 583 _citation.page_last 589 _citation.pdbx_database_id_DOI 10.1038/s41586-021-03819-2 _citation.pdbx_database_id_PubMed 34265844 _citation.title "Highly accurate protein structure prediction with AlphaFold" _citation.year 2021 # loop_ _citation_author.citation_id _citation_author.name _citation_author.ordinal 1 "Jumper, John" 1 1 "Evans, Richard" 2 1 "Pritzel, Alexander" 3 1 "Green, Tim" 4 1 "Figurnov, Michael" 5 1 "Ronneberger, Olaf" 6 1 "Tunyasuvunakool, Kathryn" 7 1 "Bates, Russ" 8 1 "Zidek, Augustin" 9 1 "Potapenko, Anna" 10 1 "Bridgland, Alex" 11 1 "Meyer, Clemens" 12 1 "Kohl, Simon A. A." 13 1 "Ballard, Andrew J." 14 1 "Cowie, Andrew" 15 1 "Romera-Paredes, Bernardino" 16 1 "Nikolov, Stanislav" 17 1 "Jain, Rishub" 18 1 "Adler, Jonas" 19 1 "Back, Trevor" 20 1 "Petersen, Stig" 21 1 "Reiman, David" 22 1 "Clancy, Ellen" 23 1 "Zielinski, Michal" 24 1 "Steinegger, Martin" 25 1 "Pacholska, Michalina" 26 1 "Berghammer, Tamas" 27 1 "Silver, David" 28 1 "Vinyals, Oriol" 29 1 "Senior, Andrew W." 30 1 "Kavukcuoglu, Koray" 31 1 "Kohli, Pushmeet" 32 1 "Hassabis, Demis" 33 # _database_2.database_code AF-O49373-F1 _database_2.database_id AlphaFoldDB # _entity.details ? _entity.formula_weight ? _entity.id 1 _entity.pdbx_description "Cytochrome P450, family 96, subfamily A, polypeptide 2" _entity.pdbx_ec ? _entity.pdbx_fragment ? _entity.pdbx_mutation ? _entity.pdbx_number_of_molecules 1 _entity.src_method man _entity.type polymer # _entity_poly.entity_id 1 _entity_poly.nstd_linkage no _entity_poly.nstd_monomer no _entity_poly.pdbx_seq_one_letter_code ;MASISLLQVSVAILCFLILHYFLFKKPHGRYPRNWPVLRMLPAMLKALHRIYDYSVKILETSDLTFPFKGPRFTGMDMLL TVDPANIHHIMSSNFSNYIKGPEFQDVFDVLGDSFITTDSELWKNMRKSYQAMLHSQEFQRFSMSTMTSKLKYGLVPLLN HFAEEGTTLDLQSVFGRFTFDTIFILVTGSDPRSLSIEMPEDEFAKALDDVGEGILYRHFKPRFLWKLQNWIGFGQEKKL TEANATFDRVCAKYISAKREEIKRSQGTSNGGSQDLLTSFIKLDTTKYKLLNPSDDKFLRDNILAFILAGRDTTATALSW FFWLLSENPHVVAKIHQEININTDLSRTGNSQENVDKLVYLHGALCEAMRLYPPVSFGRKSPIKSDVLPSGHKVDANSKI IICLYALGRMRAVWGEDASQFKPERWISENGGIKHEPSFKFLSFNAGPRTCLGKHLAMTQMKIVAVEILRNYDIKVLQGQ KIVPALGFILSMKHGLQITVTKRCSA ; _entity_poly.pdbx_seq_one_letter_code_can ;MASISLLQVSVAILCFLILHYFLFKKPHGRYPRNWPVLRMLPAMLKALHRIYDYSVKILETSDLTFPFKGPRFTGMDMLL TVDPANIHHIMSSNFSNYIKGPEFQDVFDVLGDSFITTDSELWKNMRKSYQAMLHSQEFQRFSMSTMTSKLKYGLVPLLN HFAEEGTTLDLQSVFGRFTFDTIFILVTGSDPRSLSIEMPEDEFAKALDDVGEGILYRHFKPRFLWKLQNWIGFGQEKKL TEANATFDRVCAKYISAKREEIKRSQGTSNGGSQDLLTSFIKLDTTKYKLLNPSDDKFLRDNILAFILAGRDTTATALSW FFWLLSENPHVVAKIHQEININTDLSRTGNSQENVDKLVYLHGALCEAMRLYPPVSFGRKSPIKSDVLPSGHKVDANSKI IICLYALGRMRAVWGEDASQFKPERWISENGGIKHEPSFKFLSFNAGPRTCLGKHLAMTQMKIVAVEILRNYDIKVLQGQ KIVPALGFILSMKHGLQITVTKRCSA ; _entity_poly.pdbx_strand_id A _entity_poly.type polypeptide(L) # loop_ _entity_poly_seq.entity_id _entity_poly_seq.hetero _entity_poly_seq.mon_id _entity_poly_seq.num 1 n MET 1 1 n ALA 2 1 n SER 3 1 n ILE 4 1 n SER 5 1 n LEU 6 1 n LEU 7 1 n GLN 8 1 n VAL 9 1 n SER 10 1 n VAL 11 1 n ALA 12 1 n ILE 13 1 n LEU 14 1 n CYS 15 1 n PHE 16 1 n LEU 17 1 n ILE 18 1 n LEU 19 1 n HIS 20 1 n TYR 21 1 n PHE 22 1 n LEU 23 1 n PHE 24 1 n LYS 25 1 n LYS 26 1 n PRO 27 1 n HIS 28 1 n GLY 29 1 n ARG 30 1 n TYR 31 1 n PRO 32 1 n ARG 33 1 n ASN 34 1 n TRP 35 1 n PRO 36 1 n VAL 37 1 n LEU 38 1 n ARG 39 1 n MET 40 1 n LEU 41 1 n PRO 42 1 n ALA 43 1 n MET 44 1 n LEU 45 1 n LYS 46 1 n ALA 47 1 n LEU 48 1 n HIS 49 1 n ARG 50 1 n ILE 51 1 n TYR 52 1 n ASP 53 1 n TYR 54 1 n SER 55 1 n VAL 56 1 n LYS 57 1 n ILE 58 1 n LEU 59 1 n GLU 60 1 n THR 61 1 n SER 62 1 n ASP 63 1 n LEU 64 1 n THR 65 1 n PHE 66 1 n PRO 67 1 n PHE 68 1 n LYS 69 1 n GLY 70 1 n PRO 71 1 n ARG 72 1 n PHE 73 1 n THR 74 1 n GLY 75 1 n MET 76 1 n ASP 77 1 n MET 78 1 n LEU 79 1 n LEU 80 1 n THR 81 1 n VAL 82 1 n ASP 83 1 n PRO 84 1 n ALA 85 1 n ASN 86 1 n ILE 87 1 n HIS 88 1 n HIS 89 1 n ILE 90 1 n MET 91 1 n SER 92 1 n SER 93 1 n ASN 94 1 n PHE 95 1 n SER 96 1 n ASN 97 1 n TYR 98 1 n ILE 99 1 n LYS 100 1 n GLY 101 1 n PRO 102 1 n GLU 103 1 n PHE 104 1 n GLN 105 1 n ASP 106 1 n VAL 107 1 n PHE 108 1 n ASP 109 1 n VAL 110 1 n LEU 111 1 n GLY 112 1 n ASP 113 1 n SER 114 1 n PHE 115 1 n ILE 116 1 n THR 117 1 n THR 118 1 n ASP 119 1 n SER 120 1 n GLU 121 1 n LEU 122 1 n TRP 123 1 n LYS 124 1 n ASN 125 1 n MET 126 1 n ARG 127 1 n LYS 128 1 n SER 129 1 n TYR 130 1 n GLN 131 1 n ALA 132 1 n MET 133 1 n LEU 134 1 n HIS 135 1 n SER 136 1 n GLN 137 1 n GLU 138 1 n PHE 139 1 n GLN 140 1 n ARG 141 1 n PHE 142 1 n SER 143 1 n MET 144 1 n SER 145 1 n THR 146 1 n MET 147 1 n THR 148 1 n SER 149 1 n LYS 150 1 n LEU 151 1 n LYS 152 1 n TYR 153 1 n GLY 154 1 n LEU 155 1 n VAL 156 1 n PRO 157 1 n LEU 158 1 n LEU 159 1 n ASN 160 1 n HIS 161 1 n PHE 162 1 n ALA 163 1 n GLU 164 1 n GLU 165 1 n GLY 166 1 n THR 167 1 n THR 168 1 n LEU 169 1 n ASP 170 1 n LEU 171 1 n GLN 172 1 n SER 173 1 n VAL 174 1 n PHE 175 1 n GLY 176 1 n ARG 177 1 n PHE 178 1 n THR 179 1 n PHE 180 1 n ASP 181 1 n THR 182 1 n ILE 183 1 n PHE 184 1 n ILE 185 1 n LEU 186 1 n VAL 187 1 n THR 188 1 n GLY 189 1 n SER 190 1 n ASP 191 1 n PRO 192 1 n ARG 193 1 n SER 194 1 n LEU 195 1 n SER 196 1 n ILE 197 1 n GLU 198 1 n MET 199 1 n PRO 200 1 n GLU 201 1 n ASP 202 1 n GLU 203 1 n PHE 204 1 n ALA 205 1 n LYS 206 1 n ALA 207 1 n LEU 208 1 n ASP 209 1 n ASP 210 1 n VAL 211 1 n GLY 212 1 n GLU 213 1 n GLY 214 1 n ILE 215 1 n LEU 216 1 n TYR 217 1 n ARG 218 1 n HIS 219 1 n PHE 220 1 n LYS 221 1 n PRO 222 1 n ARG 223 1 n PHE 224 1 n LEU 225 1 n TRP 226 1 n LYS 227 1 n LEU 228 1 n GLN 229 1 n ASN 230 1 n TRP 231 1 n ILE 232 1 n GLY 233 1 n PHE 234 1 n GLY 235 1 n GLN 236 1 n GLU 237 1 n LYS 238 1 n LYS 239 1 n LEU 240 1 n THR 241 1 n GLU 242 1 n ALA 243 1 n ASN 244 1 n ALA 245 1 n THR 246 1 n PHE 247 1 n ASP 248 1 n ARG 249 1 n VAL 250 1 n CYS 251 1 n ALA 252 1 n LYS 253 1 n TYR 254 1 n ILE 255 1 n SER 256 1 n ALA 257 1 n LYS 258 1 n ARG 259 1 n GLU 260 1 n GLU 261 1 n ILE 262 1 n LYS 263 1 n ARG 264 1 n SER 265 1 n GLN 266 1 n GLY 267 1 n THR 268 1 n SER 269 1 n ASN 270 1 n GLY 271 1 n GLY 272 1 n SER 273 1 n GLN 274 1 n ASP 275 1 n LEU 276 1 n LEU 277 1 n THR 278 1 n SER 279 1 n PHE 280 1 n ILE 281 1 n LYS 282 1 n LEU 283 1 n ASP 284 1 n THR 285 1 n THR 286 1 n LYS 287 1 n TYR 288 1 n LYS 289 1 n LEU 290 1 n LEU 291 1 n ASN 292 1 n PRO 293 1 n SER 294 1 n ASP 295 1 n ASP 296 1 n LYS 297 1 n PHE 298 1 n LEU 299 1 n ARG 300 1 n ASP 301 1 n ASN 302 1 n ILE 303 1 n LEU 304 1 n ALA 305 1 n PHE 306 1 n ILE 307 1 n LEU 308 1 n ALA 309 1 n GLY 310 1 n ARG 311 1 n ASP 312 1 n THR 313 1 n THR 314 1 n ALA 315 1 n THR 316 1 n ALA 317 1 n LEU 318 1 n SER 319 1 n TRP 320 1 n PHE 321 1 n PHE 322 1 n TRP 323 1 n LEU 324 1 n LEU 325 1 n SER 326 1 n GLU 327 1 n ASN 328 1 n PRO 329 1 n HIS 330 1 n VAL 331 1 n VAL 332 1 n ALA 333 1 n LYS 334 1 n ILE 335 1 n HIS 336 1 n GLN 337 1 n GLU 338 1 n ILE 339 1 n ASN 340 1 n ILE 341 1 n ASN 342 1 n THR 343 1 n ASP 344 1 n LEU 345 1 n SER 346 1 n ARG 347 1 n THR 348 1 n GLY 349 1 n ASN 350 1 n SER 351 1 n GLN 352 1 n GLU 353 1 n ASN 354 1 n VAL 355 1 n ASP 356 1 n LYS 357 1 n LEU 358 1 n VAL 359 1 n TYR 360 1 n LEU 361 1 n HIS 362 1 n GLY 363 1 n ALA 364 1 n LEU 365 1 n CYS 366 1 n GLU 367 1 n ALA 368 1 n MET 369 1 n ARG 370 1 n LEU 371 1 n TYR 372 1 n PRO 373 1 n PRO 374 1 n VAL 375 1 n SER 376 1 n PHE 377 1 n GLY 378 1 n ARG 379 1 n LYS 380 1 n SER 381 1 n PRO 382 1 n ILE 383 1 n LYS 384 1 n SER 385 1 n ASP 386 1 n VAL 387 1 n LEU 388 1 n PRO 389 1 n SER 390 1 n GLY 391 1 n HIS 392 1 n LYS 393 1 n VAL 394 1 n ASP 395 1 n ALA 396 1 n ASN 397 1 n SER 398 1 n LYS 399 1 n ILE 400 1 n ILE 401 1 n ILE 402 1 n CYS 403 1 n LEU 404 1 n TYR 405 1 n ALA 406 1 n LEU 407 1 n GLY 408 1 n ARG 409 1 n MET 410 1 n ARG 411 1 n ALA 412 1 n VAL 413 1 n TRP 414 1 n GLY 415 1 n GLU 416 1 n ASP 417 1 n ALA 418 1 n SER 419 1 n GLN 420 1 n PHE 421 1 n LYS 422 1 n PRO 423 1 n GLU 424 1 n ARG 425 1 n TRP 426 1 n ILE 427 1 n SER 428 1 n GLU 429 1 n ASN 430 1 n GLY 431 1 n GLY 432 1 n ILE 433 1 n LYS 434 1 n HIS 435 1 n GLU 436 1 n PRO 437 1 n SER 438 1 n PHE 439 1 n LYS 440 1 n PHE 441 1 n LEU 442 1 n SER 443 1 n PHE 444 1 n ASN 445 1 n ALA 446 1 n GLY 447 1 n PRO 448 1 n ARG 449 1 n THR 450 1 n CYS 451 1 n LEU 452 1 n GLY 453 1 n LYS 454 1 n HIS 455 1 n LEU 456 1 n ALA 457 1 n MET 458 1 n THR 459 1 n GLN 460 1 n MET 461 1 n LYS 462 1 n ILE 463 1 n VAL 464 1 n ALA 465 1 n VAL 466 1 n GLU 467 1 n ILE 468 1 n LEU 469 1 n ARG 470 1 n ASN 471 1 n TYR 472 1 n ASP 473 1 n ILE 474 1 n LYS 475 1 n VAL 476 1 n LEU 477 1 n GLN 478 1 n GLY 479 1 n GLN 480 1 n LYS 481 1 n ILE 482 1 n VAL 483 1 n PRO 484 1 n ALA 485 1 n LEU 486 1 n GLY 487 1 n PHE 488 1 n ILE 489 1 n LEU 490 1 n SER 491 1 n MET 492 1 n LYS 493 1 n HIS 494 1 n GLY 495 1 n LEU 496 1 n GLN 497 1 n ILE 498 1 n THR 499 1 n VAL 500 1 n THR 501 1 n LYS 502 1 n ARG 503 1 n CYS 504 1 n SER 505 1 n ALA 506 # loop_ _ma_data.content_type _ma_data.id _ma_data.name "model coordinates" 1 Model "input structure" 2 "Input structure" # _ma_model_list.data_id 1 _ma_model_list.model_group_id 1 _ma_model_list.model_group_name "AlphaFold Monomer v2.0 model" _ma_model_list.model_id 1 _ma_model_list.model_name "Top ranked model" _ma_model_list.model_type "Ab initio model" _ma_model_list.ordinal_id 1 # loop_ _ma_protocol_step.method_type _ma_protocol_step.ordinal_id _ma_protocol_step.protocol_id _ma_protocol_step.step_id "coevolution MSA" 1 1 1 "template search" 2 1 2 modeling 3 1 3 # loop_ _ma_qa_metric.id _ma_qa_metric.mode _ma_qa_metric.name _ma_qa_metric.software_group_id _ma_qa_metric.type 1 global pLDDT 1 pLDDT 2 local pLDDT 1 pLDDT # _ma_qa_metric_global.metric_id 1 _ma_qa_metric_global.metric_value 91.40 _ma_qa_metric_global.model_id 1 _ma_qa_metric_global.ordinal_id 1 # loop_ _ma_qa_metric_local.label_asym_id _ma_qa_metric_local.label_comp_id _ma_qa_metric_local.label_seq_id _ma_qa_metric_local.metric_id _ma_qa_metric_local.metric_value _ma_qa_metric_local.model_id _ma_qa_metric_local.ordinal_id A MET 1 2 42.67 1 1 A ALA 2 2 58.55 1 2 A SER 3 2 64.28 1 3 A ILE 4 2 68.22 1 4 A SER 5 2 80.60 1 5 A LEU 6 2 82.98 1 6 A LEU 7 2 83.36 1 7 A GLN 8 2 85.35 1 8 A VAL 9 2 86.99 1 9 A SER 10 2 83.77 1 10 A VAL 11 2 85.62 1 11 A ALA 12 2 85.21 1 12 A ILE 13 2 86.13 1 13 A LEU 14 2 83.66 1 14 A CYS 15 2 81.64 1 15 A PHE 16 2 82.18 1 16 A LEU 17 2 79.94 1 17 A ILE 18 2 75.60 1 18 A LEU 19 2 72.79 1 19 A HIS 20 2 72.74 1 20 A TYR 21 2 68.64 1 21 A PHE 22 2 62.15 1 22 A LEU 23 2 62.19 1 23 A PHE 24 2 61.34 1 24 A LYS 25 2 56.19 1 25 A LYS 26 2 55.06 1 26 A PRO 27 2 54.86 1 27 A HIS 28 2 47.21 1 28 A GLY 29 2 56.92 1 29 A ARG 30 2 67.31 1 30 A TYR 31 2 75.08 1 31 A PRO 32 2 79.46 1 32 A ARG 33 2 79.48 1 33 A ASN 34 2 83.59 1 34 A TRP 35 2 81.25 1 35 A PRO 36 2 79.74 1 36 A VAL 37 2 83.00 1 37 A LEU 38 2 83.90 1 38 A ARG 39 2 90.06 1 39 A MET 40 2 92.50 1 40 A LEU 41 2 88.32 1 41 A PRO 42 2 87.80 1 42 A ALA 43 2 87.03 1 43 A MET 44 2 88.09 1 44 A LEU 45 2 88.77 1 45 A LYS 46 2 88.31 1 46 A ALA 47 2 90.44 1 47 A LEU 48 2 89.83 1 48 A HIS 49 2 89.65 1 49 A ARG 50 2 91.78 1 50 A ILE 51 2 93.29 1 51 A TYR 52 2 95.32 1 52 A ASP 53 2 94.79 1 53 A TYR 54 2 94.46 1 54 A SER 55 2 95.41 1 55 A VAL 56 2 96.73 1 56 A LYS 57 2 95.25 1 57 A ILE 58 2 95.15 1 58 A LEU 59 2 97.04 1 59 A GLU 60 2 94.95 1 60 A THR 61 2 94.00 1 61 A SER 62 2 93.95 1 62 A ASP 63 2 93.95 1 63 A LEU 64 2 97.83 1 64 A THR 65 2 97.97 1 65 A PHE 66 2 96.68 1 66 A PRO 67 2 95.24 1 67 A PHE 68 2 94.65 1 68 A LYS 69 2 92.45 1 69 A GLY 70 2 90.46 1 70 A PRO 71 2 89.19 1 71 A ARG 72 2 82.76 1 72 A PHE 73 2 80.92 1 73 A THR 74 2 86.13 1 74 A GLY 75 2 86.17 1 75 A MET 76 2 90.98 1 76 A ASP 77 2 93.12 1 77 A MET 78 2 95.40 1 78 A LEU 79 2 97.51 1 79 A LEU 80 2 98.02 1 80 A THR 81 2 98.48 1 81 A VAL 82 2 98.44 1 82 A ASP 83 2 98.31 1 83 A PRO 84 2 98.23 1 84 A ALA 85 2 98.23 1 85 A ASN 86 2 98.53 1 86 A ILE 87 2 98.49 1 87 A HIS 88 2 98.35 1 88 A HIS 89 2 98.40 1 89 A ILE 90 2 98.35 1 90 A MET 91 2 97.56 1 91 A SER 92 2 96.54 1 92 A SER 93 2 97.17 1 93 A ASN 94 2 97.33 1 94 A PHE 95 2 96.30 1 95 A SER 96 2 96.08 1 96 A ASN 97 2 97.93 1 97 A TYR 98 2 97.94 1 98 A ILE 99 2 96.92 1 99 A LYS 100 2 95.86 1 100 A GLY 101 2 93.54 1 101 A PRO 102 2 92.64 1 102 A GLU 103 2 92.34 1 103 A PHE 104 2 94.85 1 104 A GLN 105 2 94.68 1 105 A ASP 106 2 94.46 1 106 A VAL 107 2 94.86 1 107 A PHE 108 2 95.11 1 108 A ASP 109 2 94.92 1 109 A VAL 110 2 95.26 1 110 A LEU 111 2 95.23 1 111 A GLY 112 2 94.86 1 112 A ASP 113 2 94.75 1 113 A SER 114 2 95.39 1 114 A PHE 115 2 92.67 1 115 A ILE 116 2 93.63 1 116 A THR 117 2 96.06 1 117 A THR 118 2 95.84 1 118 A ASP 119 2 95.49 1 119 A SER 120 2 93.22 1 120 A GLU 121 2 94.37 1 121 A LEU 122 2 94.25 1 122 A TRP 123 2 95.54 1 123 A LYS 124 2 95.02 1 124 A ASN 125 2 94.82 1 125 A MET 126 2 95.16 1 126 A ARG 127 2 95.33 1 127 A LYS 128 2 95.09 1 128 A SER 129 2 94.80 1 129 A TYR 130 2 94.92 1 130 A GLN 131 2 94.78 1 131 A ALA 132 2 93.17 1 132 A MET 133 2 92.76 1 133 A LEU 134 2 93.01 1 134 A HIS 135 2 91.12 1 135 A SER 136 2 91.95 1 136 A GLN 137 2 90.61 1 137 A GLU 138 2 91.14 1 138 A PHE 139 2 92.91 1 139 A GLN 140 2 91.51 1 140 A ARG 141 2 91.51 1 141 A PHE 142 2 93.80 1 142 A SER 143 2 93.46 1 143 A MET 144 2 91.50 1 144 A SER 145 2 92.36 1 145 A THR 146 2 94.45 1 146 A MET 147 2 93.01 1 147 A THR 148 2 92.30 1 148 A SER 149 2 94.49 1 149 A LYS 150 2 95.48 1 150 A LEU 151 2 94.93 1 151 A LYS 152 2 94.19 1 152 A TYR 153 2 95.09 1 153 A GLY 154 2 95.57 1 154 A LEU 155 2 96.42 1 155 A VAL 156 2 95.91 1 156 A PRO 157 2 96.41 1 157 A LEU 158 2 96.64 1 158 A LEU 159 2 97.03 1 159 A ASN 160 2 96.42 1 160 A HIS 161 2 96.33 1 161 A PHE 162 2 95.78 1 162 A ALA 163 2 95.54 1 163 A GLU 164 2 95.53 1 164 A GLU 165 2 94.22 1 165 A GLY 166 2 91.54 1 166 A THR 167 2 93.44 1 167 A THR 168 2 94.36 1 168 A LEU 169 2 95.04 1 169 A ASP 170 2 95.76 1 170 A LEU 171 2 97.09 1 171 A GLN 172 2 96.57 1 172 A SER 173 2 95.20 1 173 A VAL 174 2 96.81 1 174 A PHE 175 2 97.52 1 175 A GLY 176 2 95.47 1 176 A ARG 177 2 95.45 1 177 A PHE 178 2 96.92 1 178 A THR 179 2 96.65 1 179 A PHE 180 2 95.59 1 180 A ASP 181 2 95.34 1 181 A THR 182 2 96.65 1 182 A ILE 183 2 96.38 1 183 A PHE 184 2 95.44 1 184 A ILE 185 2 96.28 1 185 A LEU 186 2 96.77 1 186 A VAL 187 2 96.37 1 187 A THR 188 2 95.10 1 188 A GLY 189 2 94.05 1 189 A SER 190 2 93.18 1 190 A ASP 191 2 93.16 1 191 A PRO 192 2 91.16 1 192 A ARG 193 2 91.25 1 193 A SER 194 2 92.21 1 194 A LEU 195 2 93.66 1 195 A SER 196 2 92.58 1 196 A ILE 197 2 90.01 1 197 A GLU 198 2 87.89 1 198 A MET 199 2 86.62 1 199 A PRO 200 2 86.35 1 200 A GLU 201 2 83.13 1 201 A ASP 202 2 82.80 1 202 A GLU 203 2 91.35 1 203 A PHE 204 2 89.12 1 204 A ALA 205 2 84.85 1 205 A LYS 206 2 91.51 1 206 A ALA 207 2 94.88 1 207 A LEU 208 2 90.25 1 208 A ASP 209 2 90.48 1 209 A ASP 210 2 93.42 1 210 A VAL 211 2 93.83 1 211 A GLY 212 2 90.56 1 212 A GLU 213 2 91.31 1 213 A GLY 214 2 93.90 1 214 A ILE 215 2 94.46 1 215 A LEU 216 2 93.05 1 216 A TYR 217 2 92.43 1 217 A ARG 218 2 94.28 1 218 A HIS 219 2 92.30 1 219 A PHE 220 2 90.23 1 220 A LYS 221 2 90.29 1 221 A PRO 222 2 91.50 1 222 A ARG 223 2 91.84 1 223 A PHE 224 2 91.89 1 224 A LEU 225 2 92.38 1 225 A TRP 226 2 93.62 1 226 A LYS 227 2 94.27 1 227 A LEU 228 2 94.02 1 228 A GLN 229 2 94.43 1 229 A ASN 230 2 92.92 1 230 A TRP 231 2 93.17 1 231 A ILE 232 2 94.35 1 232 A GLY 233 2 92.60 1 233 A PHE 234 2 91.33 1 234 A GLY 235 2 90.45 1 235 A GLN 236 2 91.11 1 236 A GLU 237 2 94.54 1 237 A LYS 238 2 95.49 1 238 A LYS 239 2 95.45 1 239 A LEU 240 2 95.44 1 240 A THR 241 2 95.93 1 241 A GLU 242 2 96.46 1 242 A ALA 243 2 96.70 1 243 A ASN 244 2 96.45 1 244 A ALA 245 2 96.97 1 245 A THR 246 2 97.21 1 246 A PHE 247 2 96.48 1 247 A ASP 248 2 97.23 1 248 A ARG 249 2 97.07 1 249 A VAL 250 2 95.00 1 250 A CYS 251 2 96.20 1 251 A ALA 252 2 97.21 1 252 A LYS 253 2 96.28 1 253 A TYR 254 2 95.20 1 254 A ILE 255 2 96.77 1 255 A SER 256 2 96.68 1 256 A ALA 257 2 94.95 1 257 A LYS 258 2 94.51 1 258 A ARG 259 2 93.65 1 259 A GLU 260 2 93.44 1 260 A GLU 261 2 91.64 1 261 A ILE 262 2 89.73 1 262 A LYS 263 2 89.38 1 263 A ARG 264 2 87.91 1 264 A SER 265 2 81.68 1 265 A GLN 266 2 68.62 1 266 A GLY 267 2 55.23 1 267 A THR 268 2 53.57 1 268 A SER 269 2 46.53 1 269 A ASN 270 2 42.57 1 270 A GLY 271 2 49.18 1 271 A GLY 272 2 55.37 1 272 A SER 273 2 67.70 1 273 A GLN 274 2 84.36 1 274 A ASP 275 2 94.40 1 275 A LEU 276 2 94.64 1 276 A LEU 277 2 95.21 1 277 A THR 278 2 94.10 1 278 A SER 279 2 92.53 1 279 A PHE 280 2 92.69 1 280 A ILE 281 2 93.64 1 281 A LYS 282 2 91.23 1 282 A LEU 283 2 89.59 1 283 A ASP 284 2 86.84 1 284 A THR 285 2 88.70 1 285 A THR 286 2 88.63 1 286 A LYS 287 2 88.94 1 287 A TYR 288 2 90.54 1 288 A LYS 289 2 87.72 1 289 A LEU 290 2 90.82 1 290 A LEU 291 2 93.76 1 291 A ASN 292 2 92.50 1 292 A PRO 293 2 91.71 1 293 A SER 294 2 92.77 1 294 A ASP 295 2 95.21 1 295 A ASP 296 2 95.71 1 296 A LYS 297 2 96.01 1 297 A PHE 298 2 95.73 1 298 A LEU 299 2 96.82 1 299 A ARG 300 2 97.00 1 300 A ASP 301 2 97.12 1 301 A ASN 302 2 95.82 1 302 A ILE 303 2 95.96 1 303 A LEU 304 2 96.76 1 304 A ALA 305 2 96.34 1 305 A PHE 306 2 96.42 1 306 A ILE 307 2 95.64 1 307 A LEU 308 2 94.71 1 308 A ALA 309 2 95.77 1 309 A GLY 310 2 95.30 1 310 A ARG 311 2 95.15 1 311 A ASP 312 2 94.86 1 312 A THR 313 2 97.55 1 313 A THR 314 2 98.14 1 314 A ALA 315 2 97.84 1 315 A THR 316 2 98.18 1 316 A ALA 317 2 98.80 1 317 A LEU 318 2 98.75 1 318 A SER 319 2 98.54 1 319 A TRP 320 2 98.72 1 320 A PHE 321 2 98.78 1 321 A PHE 322 2 98.47 1 322 A TRP 323 2 98.23 1 323 A LEU 324 2 98.25 1 324 A LEU 325 2 98.26 1 325 A SER 326 2 96.36 1 326 A GLU 327 2 96.05 1 327 A ASN 328 2 97.85 1 328 A PRO 329 2 96.62 1 329 A HIS 330 2 97.62 1 330 A VAL 331 2 98.27 1 331 A VAL 332 2 97.12 1 332 A ALA 333 2 96.58 1 333 A LYS 334 2 97.30 1 334 A ILE 335 2 96.40 1 335 A HIS 336 2 92.71 1 336 A GLN 337 2 93.53 1 337 A GLU 338 2 93.75 1 338 A ILE 339 2 90.39 1 339 A ASN 340 2 86.43 1 340 A ILE 341 2 85.21 1 341 A ASN 342 2 78.39 1 342 A THR 343 2 66.52 1 343 A ASP 344 2 53.01 1 344 A LEU 345 2 44.15 1 345 A SER 346 2 44.21 1 346 A ARG 347 2 45.86 1 347 A THR 348 2 45.04 1 348 A GLY 349 2 48.49 1 349 A ASN 350 2 58.48 1 350 A SER 351 2 64.68 1 351 A GLN 352 2 62.83 1 352 A GLU 353 2 65.27 1 353 A ASN 354 2 73.31 1 354 A VAL 355 2 80.89 1 355 A ASP 356 2 82.94 1 356 A LYS 357 2 87.21 1 357 A LEU 358 2 94.17 1 358 A VAL 359 2 95.51 1 359 A TYR 360 2 97.74 1 360 A LEU 361 2 97.95 1 361 A HIS 362 2 97.78 1 362 A GLY 363 2 98.18 1 363 A ALA 364 2 98.71 1 364 A LEU 365 2 98.68 1 365 A CYS 366 2 98.55 1 366 A GLU 367 2 98.70 1 367 A ALA 368 2 98.79 1 368 A MET 369 2 98.62 1 369 A ARG 370 2 98.37 1 370 A LEU 371 2 98.30 1 371 A TYR 372 2 98.29 1 372 A PRO 373 2 98.26 1 373 A PRO 374 2 98.24 1 374 A VAL 375 2 97.10 1 375 A SER 376 2 95.22 1 376 A PHE 377 2 96.05 1 377 A GLY 378 2 96.01 1 378 A ARG 379 2 96.10 1 379 A LYS 380 2 97.42 1 380 A SER 381 2 97.38 1 381 A PRO 382 2 97.79 1 382 A ILE 383 2 97.70 1 383 A LYS 384 2 97.75 1 384 A SER 385 2 98.12 1 385 A ASP 386 2 98.21 1 386 A VAL 387 2 98.25 1 387 A LEU 388 2 98.32 1 388 A PRO 389 2 98.17 1 389 A SER 390 2 96.68 1 390 A GLY 391 2 97.30 1 391 A HIS 392 2 97.79 1 392 A LYS 393 2 97.14 1 393 A VAL 394 2 97.06 1 394 A ASP 395 2 96.00 1 395 A ALA 396 2 96.02 1 396 A ASN 397 2 93.37 1 397 A SER 398 2 94.61 1 398 A LYS 399 2 95.94 1 399 A ILE 400 2 97.91 1 400 A ILE 401 2 97.66 1 401 A ILE 402 2 98.27 1 402 A CYS 403 2 97.98 1 403 A LEU 404 2 98.28 1 404 A TYR 405 2 97.88 1 405 A ALA 406 2 98.16 1 406 A LEU 407 2 98.39 1 407 A GLY 408 2 97.72 1 408 A ARG 409 2 97.68 1 409 A MET 410 2 97.95 1 410 A ARG 411 2 97.71 1 411 A ALA 412 2 96.95 1 412 A VAL 413 2 97.55 1 413 A TRP 414 2 97.57 1 414 A GLY 415 2 97.04 1 415 A GLU 416 2 97.42 1 416 A ASP 417 2 97.54 1 417 A ALA 418 2 97.51 1 418 A SER 419 2 96.07 1 419 A GLN 420 2 97.83 1 420 A PHE 421 2 98.50 1 421 A LYS 422 2 98.05 1 422 A PRO 423 2 98.32 1 423 A GLU 424 2 97.67 1 424 A ARG 425 2 97.17 1 425 A TRP 426 2 97.85 1 426 A ILE 427 2 97.53 1 427 A SER 428 2 96.01 1 428 A GLU 429 2 93.65 1 429 A ASN 430 2 93.89 1 430 A GLY 431 2 91.20 1 431 A GLY 432 2 94.11 1 432 A ILE 433 2 94.70 1 433 A LYS 434 2 95.62 1 434 A HIS 435 2 92.84 1 435 A GLU 436 2 94.25 1 436 A PRO 437 2 95.37 1 437 A SER 438 2 93.91 1 438 A PHE 439 2 95.47 1 439 A LYS 440 2 96.45 1 440 A PHE 441 2 97.31 1 441 A LEU 442 2 96.94 1 442 A SER 443 2 97.60 1 443 A PHE 444 2 97.63 1 444 A ASN 445 2 96.49 1 445 A ALA 446 2 96.33 1 446 A GLY 447 2 95.62 1 447 A PRO 448 2 95.88 1 448 A ARG 449 2 95.67 1 449 A THR 450 2 96.74 1 450 A CYS 451 2 97.59 1 451 A LEU 452 2 95.82 1 452 A GLY 453 2 95.34 1 453 A LYS 454 2 95.90 1 454 A HIS 455 2 93.13 1 455 A LEU 456 2 93.39 1 456 A ALA 457 2 96.36 1 457 A MET 458 2 95.92 1 458 A THR 459 2 93.52 1 459 A GLN 460 2 93.57 1 460 A MET 461 2 97.60 1 461 A LYS 462 2 95.86 1 462 A ILE 463 2 93.88 1 463 A VAL 464 2 95.75 1 464 A ALA 465 2 96.49 1 465 A VAL 466 2 93.98 1 466 A GLU 467 2 93.10 1 467 A ILE 468 2 95.54 1 468 A LEU 469 2 94.73 1 469 A ARG 470 2 91.45 1 470 A ASN 471 2 93.22 1 471 A TYR 472 2 95.53 1 472 A ASP 473 2 94.66 1 473 A ILE 474 2 94.72 1 474 A LYS 475 2 95.38 1 475 A VAL 476 2 95.99 1 476 A LEU 477 2 94.19 1 477 A GLN 478 2 90.73 1 478 A GLY 479 2 90.60 1 479 A GLN 480 2 92.18 1 480 A LYS 481 2 93.92 1 481 A ILE 482 2 95.98 1 482 A VAL 483 2 95.49 1 483 A PRO 484 2 95.46 1 484 A ALA 485 2 93.81 1 485 A LEU 486 2 92.00 1 486 A GLY 487 2 93.00 1 487 A PHE 488 2 93.66 1 488 A ILE 489 2 95.55 1 489 A LEU 490 2 95.90 1 490 A SER 491 2 95.63 1 491 A MET 492 2 96.06 1 492 A LYS 493 2 94.38 1 493 A HIS 494 2 95.10 1 494 A GLY 495 2 95.30 1 495 A LEU 496 2 97.49 1 496 A GLN 497 2 97.61 1 497 A ILE 498 2 97.30 1 498 A THR 499 2 97.04 1 499 A VAL 500 2 96.15 1 500 A THR 501 2 96.07 1 501 A LYS 502 2 94.09 1 502 A ARG 503 2 88.20 1 503 A CYS 504 2 73.10 1 504 A SER 505 2 58.06 1 505 A ALA 506 2 42.49 1 506 # _ma_software_group.group_id 1 _ma_software_group.ordinal_id 1 _ma_software_group.software_id 1 # _ma_target_entity.data_id 1 _ma_target_entity.entity_id 1 _ma_target_entity.origin "reference database" # _ma_target_entity_instance.asym_id A _ma_target_entity_instance.details . _ma_target_entity_instance.entity_id 1 # _ma_target_ref_db_details.db_accession O49373 _ma_target_ref_db_details.db_code O49373_ARATH _ma_target_ref_db_details.db_name UNP _ma_target_ref_db_details.gene_name "''cytochrome P450" _ma_target_ref_db_details.ncbi_taxonomy_id 3702 _ma_target_ref_db_details.organism_scientific "Arabidopsis thaliana" _ma_target_ref_db_details.seq_db_align_begin 1 _ma_target_ref_db_details.seq_db_align_end 506 _ma_target_ref_db_details.seq_db_isoform ? _ma_target_ref_db_details.seq_db_sequence_checksum 730E120A45C88888 _ma_target_ref_db_details.seq_db_sequence_version_date 1998-06-01 _ma_target_ref_db_details.target_entity_id 1 # loop_ _ma_template_details.ordinal_id _ma_template_details.target_asym_id _ma_template_details.template_auth_asym_id _ma_template_details.template_data_id _ma_template_details.template_entity_type _ma_template_details.template_id _ma_template_details.template_model_num _ma_template_details.template_origin _ma_template_details.template_trans_matrix_id 1 A A 2 polymer 1 1 "reference database" 1 2 A A 2 polymer 2 1 "reference database" 1 3 A A 2 polymer 3 1 "reference database" 1 4 A B 2 polymer 4 1 "reference database" 1 # loop_ _ma_template_ref_db_details.db_accession_code _ma_template_ref_db_details.db_name _ma_template_ref_db_details.template_id 4LXJ PDB 1 5ESH PDB 2 5UL0 PDB 3 6CR2 PDB 4 # _ma_template_trans_matrix.id 1 _ma_template_trans_matrix.rot_matrix[1][1] 1.0 _ma_template_trans_matrix.rot_matrix[1][2] 0.0 _ma_template_trans_matrix.rot_matrix[1][3] 0.0 _ma_template_trans_matrix.rot_matrix[2][1] 0.0 _ma_template_trans_matrix.rot_matrix[2][2] 1.0 _ma_template_trans_matrix.rot_matrix[2][3] 0.0 _ma_template_trans_matrix.rot_matrix[3][1] 0.0 _ma_template_trans_matrix.rot_matrix[3][2] 0.0 _ma_template_trans_matrix.rot_matrix[3][3] 1.0 _ma_template_trans_matrix.tr_vector[1] 0.0 _ma_template_trans_matrix.tr_vector[2] 0.0 _ma_template_trans_matrix.tr_vector[3] 0.0 # loop_ _pdbx_audit_revision_details.data_content_type _pdbx_audit_revision_details.description _pdbx_audit_revision_details.ordinal _pdbx_audit_revision_details.provider _pdbx_audit_revision_details.revision_ordinal _pdbx_audit_revision_details.type "Structure model" ? 1 repository 1 "Initial release" "Structure model" "Format fixes, new metadata, initial SwissProt release" 2 repository 2 Remediation "Structure model" "Format fixes, new metadata, initial UniProt release" 3 repository 3 Remediation "Structure model" "Improved prediction accuracy, small format fixes" 4 repository 4 Remediation # loop_ _pdbx_audit_revision_history.data_content_type _pdbx_audit_revision_history.major_revision _pdbx_audit_revision_history.minor_revision _pdbx_audit_revision_history.ordinal _pdbx_audit_revision_history.revision_date "Structure model" 1 0 1 2021-07-01 "Structure model" 2 0 2 2021-12-09 "Structure model" 3 0 3 2022-06-01 "Structure model" 4 0 4 2022-09-30 # loop_ _pdbx_data_usage.details _pdbx_data_usage.id _pdbx_data_usage.name _pdbx_data_usage.type _pdbx_data_usage.url "Data in this file is available under a CC-BY-4.0 license." 1 CC-BY-4.0 license https://creativecommons.org/licenses/by/4.0/ ;ALPHAFOLD DATA, COPYRIGHT (2021) DEEPMIND TECHNOLOGIES LIMITED. THE INFORMATION PROVIDED IS THEORETICAL MODELLING ONLY AND CAUTION SHOULD BE EXERCISED IN ITS USE. IT IS PROVIDED "AS-IS" WITHOUT ANY WARRANTY OF ANY KIND, WHETHER EXPRESSED OR IMPLIED. NO WARRANTY IS GIVEN THAT USE OF THE INFORMATION SHALL NOT INFRINGE THE RIGHTS OF ANY THIRD PARTY. DISCLAIMER: THE INFORMATION IS NOT INTENDED TO BE A SUBSTITUTE FOR PROFESSIONAL MEDICAL ADVICE, DIAGNOSIS, OR TREATMENT, AND DOES NOT CONSTITUTE MEDICAL OR OTHER PROFESSIONAL ADVICE. IT IS AVAILABLE FOR ACADEMIC AND COMMERCIAL PURPOSES, UNDER CC-BY 4.0 LICENCE. ; 2 ? disclaimer ? # _pdbx_database_status.entry_id AF-O49373-F1 _pdbx_database_status.recvd_initial_deposition_date 2022-06-01 _pdbx_database_status.status_code REL # loop_ _pdbx_poly_seq_scheme.asym_id _pdbx_poly_seq_scheme.auth_seq_num _pdbx_poly_seq_scheme.entity_id _pdbx_poly_seq_scheme.hetero _pdbx_poly_seq_scheme.mon_id _pdbx_poly_seq_scheme.pdb_ins_code _pdbx_poly_seq_scheme.pdb_mon_id _pdbx_poly_seq_scheme.pdb_seq_num _pdbx_poly_seq_scheme.pdb_strand_id _pdbx_poly_seq_scheme.seq_id A 1 1 n MET . MET 1 A 1 A 2 1 n ALA . ALA 2 A 2 A 3 1 n SER . SER 3 A 3 A 4 1 n ILE . ILE 4 A 4 A 5 1 n SER . SER 5 A 5 A 6 1 n LEU . LEU 6 A 6 A 7 1 n LEU . LEU 7 A 7 A 8 1 n GLN . GLN 8 A 8 A 9 1 n VAL . VAL 9 A 9 A 10 1 n SER . SER 10 A 10 A 11 1 n VAL . VAL 11 A 11 A 12 1 n ALA . ALA 12 A 12 A 13 1 n ILE . ILE 13 A 13 A 14 1 n LEU . LEU 14 A 14 A 15 1 n CYS . CYS 15 A 15 A 16 1 n PHE . PHE 16 A 16 A 17 1 n LEU . LEU 17 A 17 A 18 1 n ILE . ILE 18 A 18 A 19 1 n LEU . LEU 19 A 19 A 20 1 n HIS . HIS 20 A 20 A 21 1 n TYR . TYR 21 A 21 A 22 1 n PHE . PHE 22 A 22 A 23 1 n LEU . LEU 23 A 23 A 24 1 n PHE . PHE 24 A 24 A 25 1 n LYS . LYS 25 A 25 A 26 1 n LYS . LYS 26 A 26 A 27 1 n PRO . PRO 27 A 27 A 28 1 n HIS . HIS 28 A 28 A 29 1 n GLY . GLY 29 A 29 A 30 1 n ARG . ARG 30 A 30 A 31 1 n TYR . TYR 31 A 31 A 32 1 n PRO . PRO 32 A 32 A 33 1 n ARG . ARG 33 A 33 A 34 1 n ASN . ASN 34 A 34 A 35 1 n TRP . TRP 35 A 35 A 36 1 n PRO . PRO 36 A 36 A 37 1 n VAL . VAL 37 A 37 A 38 1 n LEU . LEU 38 A 38 A 39 1 n ARG . ARG 39 A 39 A 40 1 n MET . MET 40 A 40 A 41 1 n LEU . LEU 41 A 41 A 42 1 n PRO . PRO 42 A 42 A 43 1 n ALA . ALA 43 A 43 A 44 1 n MET . MET 44 A 44 A 45 1 n LEU . LEU 45 A 45 A 46 1 n LYS . LYS 46 A 46 A 47 1 n ALA . ALA 47 A 47 A 48 1 n LEU . LEU 48 A 48 A 49 1 n HIS . HIS 49 A 49 A 50 1 n ARG . ARG 50 A 50 A 51 1 n ILE . ILE 51 A 51 A 52 1 n TYR . TYR 52 A 52 A 53 1 n ASP . ASP 53 A 53 A 54 1 n TYR . TYR 54 A 54 A 55 1 n SER . SER 55 A 55 A 56 1 n VAL . VAL 56 A 56 A 57 1 n LYS . LYS 57 A 57 A 58 1 n ILE . ILE 58 A 58 A 59 1 n LEU . LEU 59 A 59 A 60 1 n GLU . GLU 60 A 60 A 61 1 n THR . THR 61 A 61 A 62 1 n SER . SER 62 A 62 A 63 1 n ASP . ASP 63 A 63 A 64 1 n LEU . LEU 64 A 64 A 65 1 n THR . THR 65 A 65 A 66 1 n PHE . PHE 66 A 66 A 67 1 n PRO . PRO 67 A 67 A 68 1 n PHE . PHE 68 A 68 A 69 1 n LYS . LYS 69 A 69 A 70 1 n GLY . GLY 70 A 70 A 71 1 n PRO . PRO 71 A 71 A 72 1 n ARG . ARG 72 A 72 A 73 1 n PHE . PHE 73 A 73 A 74 1 n THR . THR 74 A 74 A 75 1 n GLY . GLY 75 A 75 A 76 1 n MET . MET 76 A 76 A 77 1 n ASP . ASP 77 A 77 A 78 1 n MET . MET 78 A 78 A 79 1 n LEU . LEU 79 A 79 A 80 1 n LEU . LEU 80 A 80 A 81 1 n THR . THR 81 A 81 A 82 1 n VAL . VAL 82 A 82 A 83 1 n ASP . ASP 83 A 83 A 84 1 n PRO . PRO 84 A 84 A 85 1 n ALA . ALA 85 A 85 A 86 1 n ASN . ASN 86 A 86 A 87 1 n ILE . ILE 87 A 87 A 88 1 n HIS . HIS 88 A 88 A 89 1 n HIS . HIS 89 A 89 A 90 1 n ILE . ILE 90 A 90 A 91 1 n MET . MET 91 A 91 A 92 1 n SER . SER 92 A 92 A 93 1 n SER . SER 93 A 93 A 94 1 n ASN . ASN 94 A 94 A 95 1 n PHE . PHE 95 A 95 A 96 1 n SER . SER 96 A 96 A 97 1 n ASN . ASN 97 A 97 A 98 1 n TYR . TYR 98 A 98 A 99 1 n ILE . ILE 99 A 99 A 100 1 n LYS . LYS 100 A 100 A 101 1 n GLY . GLY 101 A 101 A 102 1 n PRO . PRO 102 A 102 A 103 1 n GLU . GLU 103 A 103 A 104 1 n PHE . PHE 104 A 104 A 105 1 n GLN . GLN 105 A 105 A 106 1 n ASP . ASP 106 A 106 A 107 1 n VAL . VAL 107 A 107 A 108 1 n PHE . PHE 108 A 108 A 109 1 n ASP . ASP 109 A 109 A 110 1 n VAL . VAL 110 A 110 A 111 1 n LEU . LEU 111 A 111 A 112 1 n GLY . GLY 112 A 112 A 113 1 n ASP . ASP 113 A 113 A 114 1 n SER . SER 114 A 114 A 115 1 n PHE . PHE 115 A 115 A 116 1 n ILE . ILE 116 A 116 A 117 1 n THR . THR 117 A 117 A 118 1 n THR . THR 118 A 118 A 119 1 n ASP . ASP 119 A 119 A 120 1 n SER . SER 120 A 120 A 121 1 n GLU . GLU 121 A 121 A 122 1 n LEU . LEU 122 A 122 A 123 1 n TRP . TRP 123 A 123 A 124 1 n LYS . LYS 124 A 124 A 125 1 n ASN . ASN 125 A 125 A 126 1 n MET . MET 126 A 126 A 127 1 n ARG . ARG 127 A 127 A 128 1 n LYS . LYS 128 A 128 A 129 1 n SER . SER 129 A 129 A 130 1 n TYR . TYR 130 A 130 A 131 1 n GLN . GLN 131 A 131 A 132 1 n ALA . ALA 132 A 132 A 133 1 n MET . MET 133 A 133 A 134 1 n LEU . LEU 134 A 134 A 135 1 n HIS . HIS 135 A 135 A 136 1 n SER . SER 136 A 136 A 137 1 n GLN . GLN 137 A 137 A 138 1 n GLU . GLU 138 A 138 A 139 1 n PHE . PHE 139 A 139 A 140 1 n GLN . GLN 140 A 140 A 141 1 n ARG . ARG 141 A 141 A 142 1 n PHE . PHE 142 A 142 A 143 1 n SER . SER 143 A 143 A 144 1 n MET . MET 144 A 144 A 145 1 n SER . SER 145 A 145 A 146 1 n THR . THR 146 A 146 A 147 1 n MET . MET 147 A 147 A 148 1 n THR . THR 148 A 148 A 149 1 n SER . SER 149 A 149 A 150 1 n LYS . LYS 150 A 150 A 151 1 n LEU . LEU 151 A 151 A 152 1 n LYS . LYS 152 A 152 A 153 1 n TYR . TYR 153 A 153 A 154 1 n GLY . GLY 154 A 154 A 155 1 n LEU . LEU 155 A 155 A 156 1 n VAL . VAL 156 A 156 A 157 1 n PRO . PRO 157 A 157 A 158 1 n LEU . LEU 158 A 158 A 159 1 n LEU . LEU 159 A 159 A 160 1 n ASN . ASN 160 A 160 A 161 1 n HIS . HIS 161 A 161 A 162 1 n PHE . PHE 162 A 162 A 163 1 n ALA . ALA 163 A 163 A 164 1 n GLU . GLU 164 A 164 A 165 1 n GLU . GLU 165 A 165 A 166 1 n GLY . GLY 166 A 166 A 167 1 n THR . THR 167 A 167 A 168 1 n THR . THR 168 A 168 A 169 1 n LEU . LEU 169 A 169 A 170 1 n ASP . ASP 170 A 170 A 171 1 n LEU . LEU 171 A 171 A 172 1 n GLN . GLN 172 A 172 A 173 1 n SER . SER 173 A 173 A 174 1 n VAL . VAL 174 A 174 A 175 1 n PHE . PHE 175 A 175 A 176 1 n GLY . GLY 176 A 176 A 177 1 n ARG . ARG 177 A 177 A 178 1 n PHE . PHE 178 A 178 A 179 1 n THR . THR 179 A 179 A 180 1 n PHE . PHE 180 A 180 A 181 1 n ASP . ASP 181 A 181 A 182 1 n THR . THR 182 A 182 A 183 1 n ILE . ILE 183 A 183 A 184 1 n PHE . PHE 184 A 184 A 185 1 n ILE . ILE 185 A 185 A 186 1 n LEU . LEU 186 A 186 A 187 1 n VAL . VAL 187 A 187 A 188 1 n THR . THR 188 A 188 A 189 1 n GLY . GLY 189 A 189 A 190 1 n SER . SER 190 A 190 A 191 1 n ASP . ASP 191 A 191 A 192 1 n PRO . PRO 192 A 192 A 193 1 n ARG . ARG 193 A 193 A 194 1 n SER . SER 194 A 194 A 195 1 n LEU . LEU 195 A 195 A 196 1 n SER . SER 196 A 196 A 197 1 n ILE . ILE 197 A 197 A 198 1 n GLU . GLU 198 A 198 A 199 1 n MET . MET 199 A 199 A 200 1 n PRO . PRO 200 A 200 A 201 1 n GLU . GLU 201 A 201 A 202 1 n ASP . ASP 202 A 202 A 203 1 n GLU . GLU 203 A 203 A 204 1 n PHE . PHE 204 A 204 A 205 1 n ALA . ALA 205 A 205 A 206 1 n LYS . LYS 206 A 206 A 207 1 n ALA . ALA 207 A 207 A 208 1 n LEU . LEU 208 A 208 A 209 1 n ASP . ASP 209 A 209 A 210 1 n ASP . ASP 210 A 210 A 211 1 n VAL . VAL 211 A 211 A 212 1 n GLY . GLY 212 A 212 A 213 1 n GLU . GLU 213 A 213 A 214 1 n GLY . GLY 214 A 214 A 215 1 n ILE . ILE 215 A 215 A 216 1 n LEU . LEU 216 A 216 A 217 1 n TYR . TYR 217 A 217 A 218 1 n ARG . ARG 218 A 218 A 219 1 n HIS . HIS 219 A 219 A 220 1 n PHE . PHE 220 A 220 A 221 1 n LYS . LYS 221 A 221 A 222 1 n PRO . PRO 222 A 222 A 223 1 n ARG . ARG 223 A 223 A 224 1 n PHE . PHE 224 A 224 A 225 1 n LEU . LEU 225 A 225 A 226 1 n TRP . TRP 226 A 226 A 227 1 n LYS . LYS 227 A 227 A 228 1 n LEU . LEU 228 A 228 A 229 1 n GLN . GLN 229 A 229 A 230 1 n ASN . ASN 230 A 230 A 231 1 n TRP . TRP 231 A 231 A 232 1 n ILE . ILE 232 A 232 A 233 1 n GLY . GLY 233 A 233 A 234 1 n PHE . PHE 234 A 234 A 235 1 n GLY . GLY 235 A 235 A 236 1 n GLN . GLN 236 A 236 A 237 1 n GLU . GLU 237 A 237 A 238 1 n LYS . LYS 238 A 238 A 239 1 n LYS . LYS 239 A 239 A 240 1 n LEU . LEU 240 A 240 A 241 1 n THR . THR 241 A 241 A 242 1 n GLU . GLU 242 A 242 A 243 1 n ALA . ALA 243 A 243 A 244 1 n ASN . ASN 244 A 244 A 245 1 n ALA . ALA 245 A 245 A 246 1 n THR . THR 246 A 246 A 247 1 n PHE . PHE 247 A 247 A 248 1 n ASP . ASP 248 A 248 A 249 1 n ARG . ARG 249 A 249 A 250 1 n VAL . VAL 250 A 250 A 251 1 n CYS . CYS 251 A 251 A 252 1 n ALA . ALA 252 A 252 A 253 1 n LYS . LYS 253 A 253 A 254 1 n TYR . TYR 254 A 254 A 255 1 n ILE . ILE 255 A 255 A 256 1 n SER . SER 256 A 256 A 257 1 n ALA . ALA 257 A 257 A 258 1 n LYS . LYS 258 A 258 A 259 1 n ARG . ARG 259 A 259 A 260 1 n GLU . GLU 260 A 260 A 261 1 n GLU . GLU 261 A 261 A 262 1 n ILE . ILE 262 A 262 A 263 1 n LYS . LYS 263 A 263 A 264 1 n ARG . ARG 264 A 264 A 265 1 n SER . SER 265 A 265 A 266 1 n GLN . GLN 266 A 266 A 267 1 n GLY . GLY 267 A 267 A 268 1 n THR . THR 268 A 268 A 269 1 n SER . SER 269 A 269 A 270 1 n ASN . ASN 270 A 270 A 271 1 n GLY . GLY 271 A 271 A 272 1 n GLY . GLY 272 A 272 A 273 1 n SER . SER 273 A 273 A 274 1 n GLN . GLN 274 A 274 A 275 1 n ASP . ASP 275 A 275 A 276 1 n LEU . LEU 276 A 276 A 277 1 n LEU . LEU 277 A 277 A 278 1 n THR . THR 278 A 278 A 279 1 n SER . SER 279 A 279 A 280 1 n PHE . PHE 280 A 280 A 281 1 n ILE . ILE 281 A 281 A 282 1 n LYS . LYS 282 A 282 A 283 1 n LEU . LEU 283 A 283 A 284 1 n ASP . ASP 284 A 284 A 285 1 n THR . THR 285 A 285 A 286 1 n THR . THR 286 A 286 A 287 1 n LYS . LYS 287 A 287 A 288 1 n TYR . TYR 288 A 288 A 289 1 n LYS . LYS 289 A 289 A 290 1 n LEU . LEU 290 A 290 A 291 1 n LEU . LEU 291 A 291 A 292 1 n ASN . ASN 292 A 292 A 293 1 n PRO . PRO 293 A 293 A 294 1 n SER . SER 294 A 294 A 295 1 n ASP . ASP 295 A 295 A 296 1 n ASP . ASP 296 A 296 A 297 1 n LYS . LYS 297 A 297 A 298 1 n PHE . PHE 298 A 298 A 299 1 n LEU . LEU 299 A 299 A 300 1 n ARG . ARG 300 A 300 A 301 1 n ASP . ASP 301 A 301 A 302 1 n ASN . ASN 302 A 302 A 303 1 n ILE . ILE 303 A 303 A 304 1 n LEU . LEU 304 A 304 A 305 1 n ALA . ALA 305 A 305 A 306 1 n PHE . PHE 306 A 306 A 307 1 n ILE . ILE 307 A 307 A 308 1 n LEU . LEU 308 A 308 A 309 1 n ALA . ALA 309 A 309 A 310 1 n GLY . GLY 310 A 310 A 311 1 n ARG . ARG 311 A 311 A 312 1 n ASP . ASP 312 A 312 A 313 1 n THR . THR 313 A 313 A 314 1 n THR . THR 314 A 314 A 315 1 n ALA . ALA 315 A 315 A 316 1 n THR . THR 316 A 316 A 317 1 n ALA . ALA 317 A 317 A 318 1 n LEU . LEU 318 A 318 A 319 1 n SER . SER 319 A 319 A 320 1 n TRP . TRP 320 A 320 A 321 1 n PHE . PHE 321 A 321 A 322 1 n PHE . PHE 322 A 322 A 323 1 n TRP . TRP 323 A 323 A 324 1 n LEU . LEU 324 A 324 A 325 1 n LEU . LEU 325 A 325 A 326 1 n SER . SER 326 A 326 A 327 1 n GLU . GLU 327 A 327 A 328 1 n ASN . ASN 328 A 328 A 329 1 n PRO . PRO 329 A 329 A 330 1 n HIS . HIS 330 A 330 A 331 1 n VAL . VAL 331 A 331 A 332 1 n VAL . VAL 332 A 332 A 333 1 n ALA . ALA 333 A 333 A 334 1 n LYS . LYS 334 A 334 A 335 1 n ILE . ILE 335 A 335 A 336 1 n HIS . HIS 336 A 336 A 337 1 n GLN . GLN 337 A 337 A 338 1 n GLU . GLU 338 A 338 A 339 1 n ILE . ILE 339 A 339 A 340 1 n ASN . ASN 340 A 340 A 341 1 n ILE . ILE 341 A 341 A 342 1 n ASN . ASN 342 A 342 A 343 1 n THR . THR 343 A 343 A 344 1 n ASP . ASP 344 A 344 A 345 1 n LEU . LEU 345 A 345 A 346 1 n SER . SER 346 A 346 A 347 1 n ARG . ARG 347 A 347 A 348 1 n THR . THR 348 A 348 A 349 1 n GLY . GLY 349 A 349 A 350 1 n ASN . ASN 350 A 350 A 351 1 n SER . SER 351 A 351 A 352 1 n GLN . GLN 352 A 352 A 353 1 n GLU . GLU 353 A 353 A 354 1 n ASN . ASN 354 A 354 A 355 1 n VAL . VAL 355 A 355 A 356 1 n ASP . ASP 356 A 356 A 357 1 n LYS . LYS 357 A 357 A 358 1 n LEU . LEU 358 A 358 A 359 1 n VAL . VAL 359 A 359 A 360 1 n TYR . TYR 360 A 360 A 361 1 n LEU . LEU 361 A 361 A 362 1 n HIS . HIS 362 A 362 A 363 1 n GLY . GLY 363 A 363 A 364 1 n ALA . ALA 364 A 364 A 365 1 n LEU . LEU 365 A 365 A 366 1 n CYS . CYS 366 A 366 A 367 1 n GLU . GLU 367 A 367 A 368 1 n ALA . ALA 368 A 368 A 369 1 n MET . MET 369 A 369 A 370 1 n ARG . ARG 370 A 370 A 371 1 n LEU . LEU 371 A 371 A 372 1 n TYR . TYR 372 A 372 A 373 1 n PRO . PRO 373 A 373 A 374 1 n PRO . PRO 374 A 374 A 375 1 n VAL . VAL 375 A 375 A 376 1 n SER . SER 376 A 376 A 377 1 n PHE . PHE 377 A 377 A 378 1 n GLY . GLY 378 A 378 A 379 1 n ARG . ARG 379 A 379 A 380 1 n LYS . LYS 380 A 380 A 381 1 n SER . SER 381 A 381 A 382 1 n PRO . PRO 382 A 382 A 383 1 n ILE . ILE 383 A 383 A 384 1 n LYS . LYS 384 A 384 A 385 1 n SER . SER 385 A 385 A 386 1 n ASP . ASP 386 A 386 A 387 1 n VAL . VAL 387 A 387 A 388 1 n LEU . LEU 388 A 388 A 389 1 n PRO . PRO 389 A 389 A 390 1 n SER . SER 390 A 390 A 391 1 n GLY . GLY 391 A 391 A 392 1 n HIS . HIS 392 A 392 A 393 1 n LYS . LYS 393 A 393 A 394 1 n VAL . VAL 394 A 394 A 395 1 n ASP . ASP 395 A 395 A 396 1 n ALA . ALA 396 A 396 A 397 1 n ASN . ASN 397 A 397 A 398 1 n SER . SER 398 A 398 A 399 1 n LYS . LYS 399 A 399 A 400 1 n ILE . ILE 400 A 400 A 401 1 n ILE . ILE 401 A 401 A 402 1 n ILE . ILE 402 A 402 A 403 1 n CYS . CYS 403 A 403 A 404 1 n LEU . LEU 404 A 404 A 405 1 n TYR . TYR 405 A 405 A 406 1 n ALA . ALA 406 A 406 A 407 1 n LEU . LEU 407 A 407 A 408 1 n GLY . GLY 408 A 408 A 409 1 n ARG . ARG 409 A 409 A 410 1 n MET . MET 410 A 410 A 411 1 n ARG . ARG 411 A 411 A 412 1 n ALA . ALA 412 A 412 A 413 1 n VAL . VAL 413 A 413 A 414 1 n TRP . TRP 414 A 414 A 415 1 n GLY . GLY 415 A 415 A 416 1 n GLU . GLU 416 A 416 A 417 1 n ASP . ASP 417 A 417 A 418 1 n ALA . ALA 418 A 418 A 419 1 n SER . SER 419 A 419 A 420 1 n GLN . GLN 420 A 420 A 421 1 n PHE . PHE 421 A 421 A 422 1 n LYS . LYS 422 A 422 A 423 1 n PRO . PRO 423 A 423 A 424 1 n GLU . GLU 424 A 424 A 425 1 n ARG . ARG 425 A 425 A 426 1 n TRP . TRP 426 A 426 A 427 1 n ILE . ILE 427 A 427 A 428 1 n SER . SER 428 A 428 A 429 1 n GLU . GLU 429 A 429 A 430 1 n ASN . ASN 430 A 430 A 431 1 n GLY . GLY 431 A 431 A 432 1 n GLY . GLY 432 A 432 A 433 1 n ILE . ILE 433 A 433 A 434 1 n LYS . LYS 434 A 434 A 435 1 n HIS . HIS 435 A 435 A 436 1 n GLU . GLU 436 A 436 A 437 1 n PRO . PRO 437 A 437 A 438 1 n SER . SER 438 A 438 A 439 1 n PHE . PHE 439 A 439 A 440 1 n LYS . LYS 440 A 440 A 441 1 n PHE . PHE 441 A 441 A 442 1 n LEU . LEU 442 A 442 A 443 1 n SER . SER 443 A 443 A 444 1 n PHE . PHE 444 A 444 A 445 1 n ASN . ASN 445 A 445 A 446 1 n ALA . ALA 446 A 446 A 447 1 n GLY . GLY 447 A 447 A 448 1 n PRO . PRO 448 A 448 A 449 1 n ARG . ARG 449 A 449 A 450 1 n THR . THR 450 A 450 A 451 1 n CYS . CYS 451 A 451 A 452 1 n LEU . LEU 452 A 452 A 453 1 n GLY . GLY 453 A 453 A 454 1 n LYS . LYS 454 A 454 A 455 1 n HIS . HIS 455 A 455 A 456 1 n LEU . LEU 456 A 456 A 457 1 n ALA . ALA 457 A 457 A 458 1 n MET . MET 458 A 458 A 459 1 n THR . THR 459 A 459 A 460 1 n GLN . GLN 460 A 460 A 461 1 n MET . MET 461 A 461 A 462 1 n LYS . LYS 462 A 462 A 463 1 n ILE . ILE 463 A 463 A 464 1 n VAL . VAL 464 A 464 A 465 1 n ALA . ALA 465 A 465 A 466 1 n VAL . VAL 466 A 466 A 467 1 n GLU . GLU 467 A 467 A 468 1 n ILE . ILE 468 A 468 A 469 1 n LEU . LEU 469 A 469 A 470 1 n ARG . ARG 470 A 470 A 471 1 n ASN . ASN 471 A 471 A 472 1 n TYR . TYR 472 A 472 A 473 1 n ASP . ASP 473 A 473 A 474 1 n ILE . ILE 474 A 474 A 475 1 n LYS . LYS 475 A 475 A 476 1 n VAL . VAL 476 A 476 A 477 1 n LEU . LEU 477 A 477 A 478 1 n GLN . GLN 478 A 478 A 479 1 n GLY . GLY 479 A 479 A 480 1 n GLN . GLN 480 A 480 A 481 1 n LYS . LYS 481 A 481 A 482 1 n ILE . ILE 482 A 482 A 483 1 n VAL . VAL 483 A 483 A 484 1 n PRO . PRO 484 A 484 A 485 1 n ALA . ALA 485 A 485 A 486 1 n LEU . LEU 486 A 486 A 487 1 n GLY . GLY 487 A 487 A 488 1 n PHE . PHE 488 A 488 A 489 1 n ILE . ILE 489 A 489 A 490 1 n LEU . LEU 490 A 490 A 491 1 n SER . SER 491 A 491 A 492 1 n MET . MET 492 A 492 A 493 1 n LYS . LYS 493 A 493 A 494 1 n HIS . HIS 494 A 494 A 495 1 n GLY . GLY 495 A 495 A 496 1 n LEU . LEU 496 A 496 A 497 1 n GLN . GLN 497 A 497 A 498 1 n ILE . ILE 498 A 498 A 499 1 n THR . THR 499 A 499 A 500 1 n VAL . VAL 500 A 500 A 501 1 n THR . THR 501 A 501 A 502 1 n LYS . LYS 502 A 502 A 503 1 n ARG . ARG 503 A 503 A 504 1 n CYS . CYS 504 A 504 A 505 1 n SER . SER 505 A 505 A 506 1 n ALA . ALA 506 A 506 # loop_ _software.classification _software.date _software.description _software.name _software.pdbx_ordinal _software.type _software.version other ? "Structure prediction" AlphaFold 1 package v2.0 other ? "Secondary structure" dssp 2 library 4 # _struct_asym.entity_id 1 _struct_asym.id A # loop_ _struct_conf.beg_auth_asym_id _struct_conf.beg_auth_comp_id _struct_conf.beg_auth_seq_id _struct_conf.beg_label_asym_id _struct_conf.beg_label_comp_id _struct_conf.beg_label_seq_id _struct_conf.conf_type_id _struct_conf.end_auth_asym_id _struct_conf.end_auth_comp_id _struct_conf.end_auth_seq_id _struct_conf.end_label_asym_id _struct_conf.end_label_comp_id _struct_conf.end_label_seq_id _struct_conf.id _struct_conf.pdbx_beg_PDB_ins_code _struct_conf.pdbx_end_PDB_ins_code A LEU 6 A LEU 6 HELX_RH_AL_P A PHE 24 A PHE 24 HELX_RH_AL_P1 ? ? A LYS 25 A LYS 25 BEND A LYS 25 A LYS 25 BEND1 ? ? A LYS 26 A LYS 26 HELX_LH_PP_P A PRO 27 A PRO 27 HELX_LH_PP_P1 ? ? A HIS 28 A HIS 28 BEND A TYR 31 A TYR 31 BEND2 ? ? A PRO 32 A PRO 32 HELX_LH_PP_P A ARG 33 A ARG 33 HELX_LH_PP_P2 ? ? A TRP 35 A TRP 35 STRN A TRP 35 A TRP 35 STRN1 ? ? A PRO 36 A PRO 36 TURN_TY1_P A LEU 38 A LEU 38 TURN_TY1_P1 ? ? A ARG 39 A ARG 39 STRN A ARG 39 A ARG 39 STRN2 ? ? A MET 40 A MET 40 TURN_TY1_P A MET 40 A MET 40 TURN_TY1_P2 ? ? A LEU 41 A LEU 41 HELX_RH_AL_P A ALA 47 A ALA 47 HELX_RH_AL_P2 ? ? A LEU 48 A LEU 48 HELX_RH_3T_P A ARG 50 A ARG 50 HELX_RH_3T_P1 ? ? A ILE 51 A ILE 51 HELX_RH_AL_P A THR 61 A THR 61 HELX_RH_AL_P3 ? ? A SER 62 A SER 62 TURN_TY1_P A LEU 64 A LEU 64 TURN_TY1_P3 ? ? A THR 65 A THR 65 STRN A PHE 68 A PHE 68 STRN3 ? ? A GLY 70 A GLY 70 HELX_LH_PP_P A GLY 70 A GLY 70 HELX_LH_PP_P3 ? ? A PRO 71 A PRO 71 BEND A PRO 71 A PRO 71 BEND3 ? ? A ARG 72 A ARG 72 TURN_TY1_P A GLY 75 A GLY 75 TURN_TY1_P4 ? ? A MET 78 A MET 78 STRN A THR 81 A THR 81 STRN4 ? ? A PRO 84 A PRO 84 HELX_RH_AL_P A HIS 88 A HIS 88 HELX_RH_AL_P4 ? ? A HIS 89 A HIS 89 HELX_RH_PI_P A SER 93 A SER 93 HELX_RH_PI_P1 ? ? A ASN 94 A ASN 94 TURN_TY1_P A ASN 94 A ASN 94 TURN_TY1_P5 ? ? A PHE 95 A PHE 95 HELX_RH_3T_P A ASN 97 A ASN 97 HELX_RH_3T_P2 ? ? A TYR 98 A TYR 98 STRN A ILE 99 A ILE 99 STRN5 ? ? A PRO 102 A PRO 102 HELX_RH_AL_P A VAL 107 A VAL 107 HELX_RH_AL_P5 ? ? A PHE 108 A PHE 108 BEND A PHE 108 A PHE 108 BEND4 ? ? A ASP 109 A ASP 109 HELX_RH_3T_P A LEU 111 A LEU 111 HELX_RH_3T_P3 ? ? A GLY 112 A GLY 112 TURN_TY1_P A ASP 113 A ASP 113 TURN_TY1_P6 ? ? A PHE 115 A PHE 115 TURN_TY1_P A THR 117 A THR 117 TURN_TY1_P7 ? ? A SER 120 A SER 120 HELX_RH_AL_P A LEU 134 A LEU 134 HELX_RH_AL_P6 ? ? A HIS 135 A HIS 135 TURN_TY1_P A HIS 135 A HIS 135 TURN_TY1_P8 ? ? A SER 136 A SER 136 BEND A SER 136 A SER 136 BEND5 ? ? A GLN 137 A GLN 137 HELX_RH_AL_P A LYS 150 A LYS 150 HELX_RH_AL_P7 ? ? A LEU 151 A LEU 151 HELX_RH_PI_P A LEU 155 A LEU 155 HELX_RH_PI_P2 ? ? A VAL 156 A VAL 156 HELX_RH_AL_P A GLU 165 A GLU 165 HELX_RH_AL_P8 ? ? A GLY 166 A GLY 166 TURN_TY1_P A GLY 166 A GLY 166 TURN_TY1_P9 ? ? A THR 168 A THR 168 STRN A ASP 170 A ASP 170 STRN6 ? ? A LEU 171 A LEU 171 HELX_RH_AL_P A THR 188 A THR 188 HELX_RH_AL_P9 ? ? A GLY 189 A GLY 189 BEND A GLY 189 A GLY 189 BEND6 ? ? A SER 196 A SER 196 BEND A SER 196 A SER 196 BEND7 ? ? A ILE 197 A ILE 197 TURN_TY1_P A GLU 198 A GLU 198 TURN_TY1_P10 ? ? A GLU 203 A GLU 203 HELX_RH_AL_P A HIS 219 A HIS 219 HELX_RH_AL_P10 ? ? A PHE 220 A PHE 220 TURN_TY1_P A PHE 220 A PHE 220 TURN_TY1_P11 ? ? A LYS 221 A LYS 221 BEND A LYS 221 A LYS 221 BEND8 ? ? A ARG 223 A ARG 223 HELX_RH_AL_P A ILE 232 A ILE 232 HELX_RH_AL_P11 ? ? A GLY 233 A GLY 233 TURN_TY1_P A GLY 233 A GLY 233 TURN_TY1_P12 ? ? A GLY 235 A GLY 235 TURN_TY1_P A GLY 235 A GLY 235 TURN_TY1_P13 ? ? A GLN 236 A GLN 236 HELX_RH_AL_P A SER 265 A SER 265 HELX_RH_AL_P12 ? ? A GLN 266 A GLN 266 TURN_TY1_P A GLY 267 A GLY 267 TURN_TY1_P14 ? ? A ASN 270 A ASN 270 BEND A ASN 270 A ASN 270 BEND9 ? ? A ASP 275 A ASP 275 BEND A ASP 275 A ASP 275 BEND10 ? ? A LEU 276 A LEU 276 HELX_RH_AL_P A ILE 281 A ILE 281 HELX_RH_AL_P13 ? ? A LYS 282 A LYS 282 TURN_TY1_P A LYS 282 A LYS 282 TURN_TY1_P15 ? ? A THR 285 A THR 285 TURN_TY1_P A LYS 287 A LYS 287 TURN_TY1_P16 ? ? A TYR 288 A TYR 288 BEND A TYR 288 A TYR 288 BEND11 ? ? A LYS 289 A LYS 289 TURN_TY1_P A LEU 290 A LEU 290 TURN_TY1_P17 ? ? A PRO 293 A PRO 293 TURN_TY1_P A SER 294 A SER 294 TURN_TY1_P18 ? ? A ASP 296 A ASP 296 HELX_RH_AL_P A SER 326 A SER 326 HELX_RH_AL_P14 ? ? A GLU 327 A GLU 327 TURN_TY1_P A GLU 327 A GLU 327 TURN_TY1_P19 ? ? A PRO 329 A PRO 329 HELX_RH_AL_P A THR 343 A THR 343 HELX_RH_AL_P15 ? ? A ASP 344 A ASP 344 TURN_TY1_P A LEU 345 A LEU 345 TURN_TY1_P20 ? ? A ARG 347 A ARG 347 BEND A GLY 349 A GLY 349 BEND12 ? ? A SER 351 A SER 351 HELX_RH_AL_P A ASP 356 A ASP 356 HELX_RH_AL_P16 ? ? A LYS 357 A LYS 357 TURN_TY1_P A LYS 357 A LYS 357 TURN_TY1_P21 ? ? A VAL 359 A VAL 359 HELX_RH_AL_P A LEU 371 A LEU 371 HELX_RH_AL_P17 ? ? A TYR 372 A TYR 372 BEND A TYR 372 A TYR 372 BEND13 ? ? A PRO 374 A PRO 374 BEND A PRO 374 A PRO 374 BEND14 ? ? A VAL 375 A VAL 375 STRN A VAL 375 A VAL 375 STRN7 ? ? A GLY 378 A GLY 378 STRN A PRO 382 A PRO 382 STRN8 ? ? A ILE 383 A ILE 383 BEND A LYS 384 A LYS 384 BEND15 ? ? A ASP 386 A ASP 386 STRN A VAL 387 A VAL 387 STRN9 ? ? A PRO 389 A PRO 389 TURN_TY1_P A SER 390 A SER 390 TURN_TY1_P22 ? ? A GLY 391 A GLY 391 BEND A GLY 391 A GLY 391 BEND16 ? ? A LYS 393 A LYS 393 STRN A VAL 394 A VAL 394 STRN10 ? ? A ALA 396 A ALA 396 TURN_TY1_P A ASN 397 A ASN 397 TURN_TY1_P23 ? ? A LYS 399 A LYS 399 STRN A ILE 402 A ILE 402 STRN11 ? ? A LEU 404 A LEU 404 HELX_RH_AL_P A LEU 407 A LEU 407 HELX_RH_AL_P18 ? ? A GLY 408 A GLY 408 TURN_TY1_P A ARG 409 A ARG 409 TURN_TY1_P24 ? ? A ARG 411 A ARG 411 HELX_RH_AL_P A TRP 414 A TRP 414 HELX_RH_AL_P19 ? ? A GLU 416 A GLU 416 TURN_TY1_P A SER 419 A SER 419 TURN_TY1_P25 ? ? A GLN 420 A GLN 420 BEND A GLN 420 A GLN 420 BEND17 ? ? A PRO 423 A PRO 423 HELX_RH_3T_P A TRP 426 A TRP 426 HELX_RH_3T_P4 ? ? A ILE 427 A ILE 427 STRN A ILE 427 A ILE 427 STRN12 ? ? A GLU 429 A GLU 429 TURN_TY1_P A ASN 430 A ASN 430 TURN_TY1_P26 ? ? A GLY 431 A GLY 431 BEND A GLY 432 A GLY 432 BEND18 ? ? A ILE 433 A ILE 433 STRN A ILE 433 A ILE 433 STRN13 ? ? A LYS 434 A LYS 434 HELX_LH_PP_P A PRO 437 A PRO 437 HELX_LH_PP_P4 ? ? A SER 438 A SER 438 TURN_TY1_P A LYS 440 A LYS 440 TURN_TY1_P27 ? ? A LEU 442 A LEU 442 HELX_RH_3T_P A PHE 444 A PHE 444 HELX_RH_3T_P5 ? ? A GLY 447 A GLY 447 HELX_RH_3T_P A ARG 449 A ARG 449 HELX_RH_3T_P6 ? ? A LEU 452 A LEU 452 TURN_TY1_P A GLY 453 A GLY 453 TURN_TY1_P28 ? ? A LYS 454 A LYS 454 HELX_RH_AL_P A ASN 471 A ASN 471 HELX_RH_AL_P20 ? ? A TYR 472 A TYR 472 STRN A VAL 476 A VAL 476 STRN14 ? ? A LEU 477 A LEU 477 HELX_LH_PP_P A LEU 477 A LEU 477 HELX_LH_PP_P5 ? ? A GLN 478 A GLN 478 TURN_TY1_P A GLY 479 A GLY 479 TURN_TY1_P29 ? ? A PRO 484 A PRO 484 STRN A PRO 484 A PRO 484 STRN15 ? ? A LEU 486 A LEU 486 BEND A PHE 488 A PHE 488 BEND19 ? ? A ILE 489 A ILE 489 STRN A ILE 489 A ILE 489 STRN16 ? ? A MET 492 A MET 492 STRN A MET 492 A MET 492 STRN17 ? ? A LYS 493 A LYS 493 TURN_TY1_P A HIS 494 A HIS 494 TURN_TY1_P30 ? ? A GLN 497 A GLN 497 STRN A LYS 502 A LYS 502 STRN18 ? ? A ARG 503 A ARG 503 HELX_LH_PP_P A CYS 504 A CYS 504 HELX_LH_PP_P6 ? ? # loop_ _struct_conf_type.criteria _struct_conf_type.id DSSP HELX_RH_AL_P DSSP BEND DSSP HELX_LH_PP_P DSSP STRN DSSP TURN_TY1_P DSSP HELX_RH_3T_P DSSP HELX_RH_PI_P # _struct_ref.db_code O49373_ARATH _struct_ref.db_name UNP _struct_ref.entity_id 1 _struct_ref.id 1 _struct_ref.pdbx_align_begin 1 _struct_ref.pdbx_align_end 506 _struct_ref.pdbx_db_accession O49373 _struct_ref.pdbx_db_isoform ? _struct_ref.pdbx_seq_one_letter_code ;MASISLLQVSVAILCFLILHYFLFKKPHGRYPRNWPVLRMLPAMLKALHRIYDYSVKILETSDLTFPFKGPRFTGMDMLL TVDPANIHHIMSSNFSNYIKGPEFQDVFDVLGDSFITTDSELWKNMRKSYQAMLHSQEFQRFSMSTMTSKLKYGLVPLLN HFAEEGTTLDLQSVFGRFTFDTIFILVTGSDPRSLSIEMPEDEFAKALDDVGEGILYRHFKPRFLWKLQNWIGFGQEKKL TEANATFDRVCAKYISAKREEIKRSQGTSNGGSQDLLTSFIKLDTTKYKLLNPSDDKFLRDNILAFILAGRDTTATALSW FFWLLSENPHVVAKIHQEININTDLSRTGNSQENVDKLVYLHGALCEAMRLYPPVSFGRKSPIKSDVLPSGHKVDANSKI IICLYALGRMRAVWGEDASQFKPERWISENGGIKHEPSFKFLSFNAGPRTCLGKHLAMTQMKIVAVEILRNYDIKVLQGQ KIVPALGFILSMKHGLQITVTKRCSA ; # _struct_ref_seq.align_id 1 _struct_ref_seq.db_align_beg 1 _struct_ref_seq.db_align_end 506 _struct_ref_seq.pdbx_PDB_id_code AF-O49373-F1 _struct_ref_seq.pdbx_auth_seq_align_beg 1 _struct_ref_seq.pdbx_auth_seq_align_end 506 _struct_ref_seq.pdbx_db_accession O49373 _struct_ref_seq.pdbx_db_align_beg_ins_code ? _struct_ref_seq.pdbx_db_align_end_ins_code ? _struct_ref_seq.pdbx_seq_align_beg_ins_code ? _struct_ref_seq.pdbx_seq_align_end_ins_code ? _struct_ref_seq.pdbx_strand_id A _struct_ref_seq.ref_id 1 _struct_ref_seq.seq_align_beg 1 _struct_ref_seq.seq_align_end 506 # loop_ _atom_site.group_PDB _atom_site.id _atom_site.type_symbol _atom_site.label_atom_id _atom_site.label_alt_id _atom_site.label_comp_id _atom_site.label_asym_id _atom_site.label_entity_id _atom_site.label_seq_id _atom_site.pdbx_PDB_ins_code _atom_site.Cartn_x _atom_site.Cartn_y _atom_site.Cartn_z _atom_site.occupancy _atom_site.B_iso_or_equiv _atom_site.pdbx_formal_charge _atom_site.auth_seq_id _atom_site.auth_comp_id _atom_site.auth_asym_id _atom_site.auth_atom_id _atom_site.pdbx_PDB_model_num _atom_site.pdbx_sifts_xref_db_acc _atom_site.pdbx_sifts_xref_db_name _atom_site.pdbx_sifts_xref_db_num _atom_site.pdbx_sifts_xref_db_res ATOM 1 N N . MET A 1 1 ? 29.594 51.428 -3.029 1.0 42.67 ? 1 MET A N 1 O49373 UNP 1 M ATOM 2 C CA . MET A 1 1 ? 28.496 50.666 -3.662 1.0 42.67 ? 1 MET A CA 1 O49373 UNP 1 M ATOM 3 C C . MET A 1 1 ? 28.958 50.270 -5.054 1.0 42.67 ? 1 MET A C 1 O49373 UNP 1 M ATOM 4 C CB . MET A 1 1 ? 27.210 51.511 -3.738 1.0 42.67 ? 1 MET A CB 1 O49373 UNP 1 M ATOM 5 O O . MET A 1 1 ? 29.161 51.160 -5.866 1.0 42.67 ? 1 MET A O 1 O49373 UNP 1 M ATOM 6 C CG . MET A 1 1 ? 26.513 51.622 -2.377 1.0 42.67 ? 1 MET A CG 1 O49373 UNP 1 M ATOM 7 S SD . MET A 1 1 ? 24.956 52.545 -2.425 1.0 42.67 ? 1 MET A SD 1 O49373 UNP 1 M ATOM 8 C CE . MET A 1 1 ? 25.522 54.230 -2.056 1.0 42.67 ? 1 MET A CE 1 O49373 UNP 1 M ATOM 9 N N . ALA A 1 2 ? 29.236 48.988 -5.307 1.0 58.55 ? 2 ALA A N 1 O49373 UNP 2 A ATOM 10 C CA . ALA A 1 2 ? 29.590 48.535 -6.652 1.0 58.55 ? 2 ALA A CA 1 O49373 UNP 2 A ATOM 11 C C . ALA A 1 2 ? 28.360 48.709 -7.554 1.0 58.55 ? 2 ALA A C 1 O49373 UNP 2 A ATOM 12 C CB . ALA A 1 2 ? 30.077 47.081 -6.582 1.0 58.55 ? 2 ALA A CB 1 O49373 UNP 2 A ATOM 13 O O . ALA A 1 2 ? 27.311 48.123 -7.283 1.0 58.55 ? 2 ALA A O 1 O49373 UNP 2 A ATOM 14 N N . SER A 1 3 ? 28.457 49.574 -8.562 1.0 64.28 ? 3 SER A N 1 O49373 UNP 3 S ATOM 15 C CA . SER A 1 3 ? 27.384 49.796 -9.524 1.0 64.28 ? 3 SER A CA 1 O49373 UNP 3 S ATOM 16 C C . SER A 1 3 ? 27.192 48.517 -10.335 1.0 64.28 ? 3 SER A C 1 O49373 UNP 3 S ATOM 17 C CB . SER A 1 3 ? 27.694 51.004 -10.420 1.0 64.28 ? 3 SER A CB 1 O49373 UNP 3 S ATOM 18 O O . SER A 1 3 ? 28.056 48.113 -11.112 1.0 64.28 ? 3 SER A O 1 O49373 UNP 3 S ATOM 19 O OG . SER A 1 3 ? 29.020 50.961 -10.913 1.0 64.28 ? 3 SER A OG 1 O49373 UNP 3 S ATOM 20 N N . ILE A 1 4 ? 26.064 47.840 -10.127 1.0 68.22 ? 4 ILE A N 1 O49373 UNP 4 I ATOM 21 C CA . ILE A 1 4 ? 25.645 46.737 -10.993 1.0 68.22 ? 4 ILE A CA 1 O49373 UNP 4 I ATOM 22 C C . ILE A 1 4 ? 25.551 47.320 -12.405 1.0 68.22 ? 4 ILE A C 1 O49373 UNP 4 I ATOM 23 C CB . ILE A 1 4 ? 24.305 46.138 -10.513 1.0 68.22 ? 4 ILE A CB 1 O49373 UNP 4 I ATOM 24 O O . ILE A 1 4 ? 24.814 48.282 -12.632 1.0 68.22 ? 4 ILE A O 1 O49373 UNP 4 I ATOM 25 C CG1 . ILE A 1 4 ? 24.431 45.615 -9.062 1.0 68.22 ? 4 ILE A CG1 1 O49373 UNP 4 I ATOM 26 C CG2 . ILE A 1 4 ? 23.860 45.002 -11.453 1.0 68.22 ? 4 ILE A CG2 1 O49373 UNP 4 I ATOM 27 C CD1 . ILE A 1 4 ? 23.102 45.156 -8.452 1.0 68.22 ? 4 ILE A CD1 1 O49373 UNP 4 I ATOM 28 N N . SER A 1 5 ? 26.342 46.798 -13.342 1.0 80.60 ? 5 SER A N 1 O49373 UNP 5 S ATOM 29 C CA . SER A 1 5 ? 26.377 47.359 -14.690 1.0 80.60 ? 5 SER A CA 1 O49373 UNP 5 S ATOM 30 C C . SER A 1 5 ? 25.041 47.112 -15.394 1.0 80.60 ? 5 SER A C 1 O49373 UNP 5 S ATOM 31 C CB . SER A 1 5 ? 27.581 46.846 -15.489 1.0 80.60 ? 5 SER A CB 1 O49373 UNP 5 S ATOM 32 O O . SER A 1 5 ? 24.412 46.064 -15.220 1.0 80.60 ? 5 SER A O 1 O49373 UNP 5 S ATOM 33 O OG . SER A 1 5 ? 27.429 45.496 -15.883 1.0 80.60 ? 5 SER A OG 1 O49373 UNP 5 S ATOM 34 N N . LEU A 1 6 ? 24.606 48.061 -16.228 1.0 82.98 ? 6 LEU A N 1 O49373 UNP 6 L ATOM 35 C CA . LEU A 1 6 ? 23.365 47.951 -17.008 1.0 82.98 ? 6 LEU A CA 1 O49373 UNP 6 L ATOM 36 C C . LEU A 1 6 ? 23.308 46.636 -17.815 1.0 82.98 ? 6 LEU A C 1 O49373 UNP 6 L ATOM 37 C CB . LEU A 1 6 ? 23.285 49.167 -17.952 1.0 82.98 ? 6 LEU A CB 1 O49373 UNP 6 L ATOM 38 O O . LEU A 1 6 ? 22.240 46.055 -18.005 1.0 82.98 ? 6 LEU A O 1 O49373 UNP 6 L ATOM 39 C CG . LEU A 1 6 ? 21.836 49.543 -18.324 1.0 82.98 ? 6 LEU A CG 1 O49373 UNP 6 L ATOM 40 C CD1 . LEU A 1 6 ? 21.333 50.670 -17.420 1.0 82.98 ? 6 LEU A CD1 1 O49373 UNP 6 L ATOM 41 C CD2 . LEU A 1 6 ? 21.751 50.010 -19.775 1.0 82.98 ? 6 LEU A CD2 1 O49373 UNP 6 L ATOM 42 N N . LEU A 1 7 ? 24.475 46.132 -18.235 1.0 83.36 ? 7 LEU A N 1 O49373 UNP 7 L ATOM 43 C CA . LEU A 1 7 ? 24.641 44.857 -18.927 1.0 83.36 ? 7 LEU A CA 1 O49373 UNP 7 L ATOM 44 C C . LEU A 1 7 ? 24.245 43.660 -18.046 1.0 83.36 ? 7 LEU A C 1 O49373 UNP 7 L ATOM 45 C CB . LEU A 1 7 ? 26.110 44.744 -19.378 1.0 83.36 ? 7 LEU A CB 1 O49373 UNP 7 L ATOM 46 O O . LEU A 1 7 ? 23.513 42.788 -18.505 1.0 83.36 ? 7 LEU A O 1 O49373 UNP 7 L ATOM 47 C CG . LEU A 1 7 ? 26.343 43.597 -20.381 1.0 83.36 ? 7 LEU A CG 1 O49373 UNP 7 L ATOM 48 C CD1 . LEU A 1 7 ? 25.999 44.041 -21.804 1.0 83.36 ? 7 LEU A CD1 1 O49373 UNP 7 L ATOM 49 C CD2 . LEU A 1 7 ? 27.800 43.143 -20.353 1.0 83.36 ? 7 LEU A CD2 1 O49373 UNP 7 L ATOM 50 N N . GLN A 1 8 ? 24.678 43.621 -16.781 1.0 85.35 ? 8 GLN A N 1 O49373 UNP 8 Q ATOM 51 C CA . GLN A 1 8 ? 24.323 42.543 -15.847 1.0 85.35 ? 8 GLN A CA 1 O49373 UNP 8 Q ATOM 52 C C . GLN A 1 8 ? 22.816 42.513 -15.580 1.0 85.35 ? 8 GLN A C 1 O49373 UNP 8 Q ATOM 53 C CB . GLN A 1 8 ? 25.077 42.720 -14.523 1.0 85.35 ? 8 GLN A CB 1 O49373 UNP 8 Q ATOM 54 O O . GLN A 1 8 ? 22.213 41.441 -15.597 1.0 85.35 ? 8 GLN A O 1 O49373 UNP 8 Q ATOM 55 C CG . GLN A 1 8 ? 26.568 42.377 -14.638 1.0 85.35 ? 8 GLN A CG 1 O49373 UNP 8 Q ATOM 56 C CD . GLN A 1 8 ? 27.346 42.711 -13.367 1.0 85.35 ? 8 GLN A CD 1 O49373 UNP 8 Q ATOM 57 N NE2 . GLN A 1 8 ? 28.599 42.323 -13.279 1.0 85.35 ? 8 GLN A NE2 1 O49373 UNP 8 Q ATOM 58 O OE1 . GLN A 1 8 ? 26.864 43.334 -12.436 1.0 85.35 ? 8 GLN A OE1 1 O49373 UNP 8 Q ATOM 59 N N . VAL A 1 9 ? 22.198 43.687 -15.407 1.0 86.99 ? 9 VAL A N 1 O49373 UNP 9 V ATOM 60 C CA . VAL A 1 9 ? 20.740 43.805 -15.247 1.0 86.99 ? 9 VAL A CA 1 O49373 UNP 9 V ATOM 61 C C . VAL A 1 9 ? 20.020 43.337 -16.512 1.0 86.99 ? 9 VAL A C 1 O49373 UNP 9 V ATOM 62 C CB . VAL A 1 9 ? 20.327 45.246 -14.885 1.0 86.99 ? 9 VAL A CB 1 O49373 UNP 9 V ATOM 63 O O . VAL A 1 9 ? 19.074 42.561 -16.424 1.0 86.99 ? 9 VAL A O 1 O49373 UNP 9 V ATOM 64 C CG1 . VAL A 1 9 ? 18.814 45.361 -14.677 1.0 86.99 ? 9 VAL A CG1 1 O49373 UNP 9 V ATOM 65 C CG2 . VAL A 1 9 ? 21.011 45.712 -13.596 1.0 86.99 ? 9 VAL A CG2 1 O49373 UNP 9 V ATOM 66 N N . SER A 1 10 ? 20.498 43.733 -17.693 1.0 83.77 ? 10 SER A N 1 O49373 UNP 10 S ATOM 67 C CA . SER A 1 10 ? 19.900 43.343 -18.978 1.0 83.77 ? 10 SER A CA 1 O49373 UNP 10 S ATOM 68 C C . SER A 1 10 ? 19.988 41.837 -19.226 1.0 83.77 ? 10 SER A C 1 O49373 UNP 10 S ATOM 69 C CB . SER A 1 10 ? 20.579 44.082 -20.134 1.0 83.77 ? 10 SER A CB 1 O49373 UNP 10 S ATOM 70 O O . SER A 1 10 ? 19.008 41.227 -19.645 1.0 83.77 ? 10 SER A O 1 O49373 UNP 10 S ATOM 71 O OG . SER A 1 10 ? 20.482 45.479 -19.955 1.0 83.77 ? 10 SER A OG 1 O49373 UNP 10 S ATOM 72 N N . VAL A 1 11 ? 21.128 41.210 -18.913 1.0 85.62 ? 11 VAL A N 1 O49373 UNP 11 V ATOM 73 C CA . VAL A 1 11 ? 21.296 39.751 -18.996 1.0 85.62 ? 11 VAL A CA 1 O49373 UNP 11 V ATOM 74 C C . VAL A 1 11 ? 20.403 39.047 -17.976 1.0 85.62 ? 11 VAL A C 1 O49373 UNP 11 V ATOM 75 C CB . VAL A 1 11 ? 22.773 39.347 -18.819 1.0 85.62 ? 11 VAL A CB 1 O49373 UNP 11 V ATOM 76 O O . VAL A 1 11 ? 19.759 38.062 -18.324 1.0 85.62 ? 11 VAL A O 1 O49373 UNP 11 V ATOM 77 C CG1 . VAL A 1 11 ? 22.960 37.825 -18.725 1.0 85.62 ? 11 VAL A CG1 1 O49373 UNP 11 V ATOM 78 C CG2 . VAL A 1 11 ? 23.612 39.826 -20.012 1.0 85.62 ? 11 VAL A CG2 1 O49373 UNP 11 V ATOM 79 N N . ALA A 1 12 ? 20.301 39.551 -16.743 1.0 85.21 ? 12 ALA A N 1 O49373 UNP 12 A ATOM 80 C CA . ALA A 1 12 ? 19.412 38.984 -15.730 1.0 85.21 ? 12 ALA A CA 1 O49373 UNP 12 A ATOM 81 C C . ALA A 1 12 ? 17.932 39.091 -16.134 1.0 85.21 ? 12 ALA A C 1 O49373 UNP 12 A ATOM 82 C CB . ALA A 1 12 ? 19.685 39.667 -14.387 1.0 85.21 ? 12 ALA A CB 1 O49373 UNP 12 A ATOM 83 O O . ALA A 1 12 ? 17.203 38.110 -16.003 1.0 85.21 ? 12 ALA A O 1 O49373 UNP 12 A ATOM 84 N N . ILE A 1 13 ? 17.501 40.231 -16.687 1.0 86.13 ? 13 ILE A N 1 O49373 UNP 13 I ATOM 85 C CA . ILE A 1 13 ? 16.146 40.429 -17.220 1.0 86.13 ? 13 ILE A CA 1 O49373 UNP 13 I ATOM 86 C C . ILE A 1 13 ? 15.913 39.524 -18.425 1.0 86.13 ? 13 ILE A C 1 O49373 UNP 13 I ATOM 87 C CB . ILE A 1 13 ? 15.880 41.911 -17.573 1.0 86.13 ? 13 ILE A CB 1 O49373 UNP 13 I ATOM 88 O O . ILE A 1 13 ? 14.876 38.879 -18.484 1.0 86.13 ? 13 ILE A O 1 O49373 UNP 13 I ATOM 89 C CG1 . ILE A 1 13 ? 15.809 42.760 -16.285 1.0 86.13 ? 13 ILE A CG1 1 O49373 UNP 13 I ATOM 90 C CG2 . ILE A 1 13 ? 14.564 42.070 -18.366 1.0 86.13 ? 13 ILE A CG2 1 O49373 UNP 13 I ATOM 91 C CD1 . ILE A 1 13 ? 15.790 44.271 -16.548 1.0 86.13 ? 13 ILE A CD1 1 O49373 UNP 13 I ATOM 92 N N . LEU A 1 14 ? 16.856 39.414 -19.364 1.0 83.66 ? 14 LEU A N 1 O49373 UNP 14 L ATOM 93 C CA . LEU A 1 14 ? 16.719 38.522 -20.514 1.0 83.66 ? 14 LEU A CA 1 O49373 UNP 14 L ATOM 94 C C . LEU A 1 14 ? 16.625 37.063 -20.059 1.0 83.66 ? 14 LEU A C 1 O49373 UNP 14 L ATOM 95 C CB . LEU A 1 14 ? 17.890 38.741 -21.487 1.0 83.66 ? 14 LEU A CB 1 O49373 UNP 14 L ATOM 96 O O . LEU A 1 14 ? 15.727 36.356 -20.498 1.0 83.66 ? 14 LEU A O 1 O49373 UNP 14 L ATOM 97 C CG . LEU A 1 14 ? 17.761 37.925 -22.787 1.0 83.66 ? 14 LEU A CG 1 O49373 UNP 14 L ATOM 98 C CD1 . LEU A 1 14 ? 16.667 38.471 -23.707 1.0 83.66 ? 14 LEU A CD1 1 O49373 UNP 14 L ATOM 99 C CD2 . LEU A 1 14 ? 19.085 37.932 -23.547 1.0 83.66 ? 14 LEU A CD2 1 O49373 UNP 14 L ATOM 100 N N . CYS A 1 15 ? 17.483 36.623 -19.137 1.0 81.64 ? 15 CYS A N 1 O49373 UNP 15 C ATOM 101 C CA . CYS A 1 15 ? 17.406 35.301 -18.518 1.0 81.64 ? 15 CYS A CA 1 O49373 UNP 15 C ATOM 102 C C . CYS A 1 15 ? 16.072 35.096 -17.795 1.0 81.64 ? 15 CYS A C 1 O49373 UNP 15 C ATOM 103 C CB . CYS A 1 15 ? 18.581 35.125 -17.548 1.0 81.64 ? 15 CYS A CB 1 O49373 UNP 15 C ATOM 104 O O . CYS A 1 15 ? 15.473 34.036 -17.943 1.0 81.64 ? 15 CYS A O 1 O49373 UNP 15 C ATOM 105 S SG . CYS A 1 15 ? 20.103 34.812 -18.485 1.0 81.64 ? 15 CYS A SG 1 O49373 UNP 15 C ATOM 106 N N . PHE A 1 16 ? 15.573 36.099 -17.066 1.0 82.18 ? 16 PHE A N 1 O49373 UNP 16 F ATOM 107 C CA . PHE A 1 16 ? 14.274 36.057 -16.400 1.0 82.18 ? 16 PHE A CA 1 O49373 UNP 16 F ATOM 108 C C . PHE A 1 16 ? 13.119 35.997 -17.400 1.0 82.18 ? 16 PHE A C 1 O49373 UNP 16 F ATOM 109 C CB . PHE A 1 16 ? 14.117 37.261 -15.461 1.0 82.18 ? 16 PHE A CB 1 O49373 UNP 16 F ATOM 110 O O . PHE A 1 16 ? 12.237 35.174 -17.222 1.0 82.18 ? 16 PHE A O 1 O49373 UNP 16 F ATOM 111 C CG . PHE A 1 16 ? 12.763 37.317 -14.777 1.0 82.18 ? 16 PHE A CG 1 O49373 UNP 16 F ATOM 112 C CD1 . PHE A 1 16 ? 11.723 38.092 -15.325 1.0 82.18 ? 16 PHE A CD1 1 O49373 UNP 16 F ATOM 113 C CD2 . PHE A 1 16 ? 12.536 36.573 -13.605 1.0 82.18 ? 16 PHE A CD2 1 O49373 UNP 16 F ATOM 114 C CE1 . PHE A 1 16 ? 10.463 38.124 -14.702 1.0 82.18 ? 16 PHE A CE1 1 O49373 UNP 16 F ATOM 115 C CE2 . PHE A 1 16 ? 11.277 36.609 -12.978 1.0 82.18 ? 16 PHE A CE2 1 O49373 UNP 16 F ATOM 116 C CZ . PHE A 1 16 ? 10.240 37.385 -13.527 1.0 82.18 ? 16 PHE A CZ 1 O49373 UNP 16 F ATOM 117 N N . LEU A 1 17 ? 13.126 36.795 -18.470 1.0 79.94 ? 17 LEU A N 1 O49373 UNP 17 L ATOM 118 C CA . LEU A 1 17 ? 12.110 36.802 -19.524 1.0 79.94 ? 17 LEU A CA 1 O49373 UNP 17 L ATOM 119 C C . LEU A 1 17 ? 12.136 35.507 -20.326 1.0 79.94 ? 17 LEU A C 1 O49373 UNP 17 L ATOM 120 C CB . LEU A 1 17 ? 12.336 37.988 -20.478 1.0 79.94 ? 17 LEU A CB 1 O49373 UNP 17 L ATOM 121 O O . LEU A 1 17 ? 11.081 34.960 -20.616 1.0 79.94 ? 17 LEU A O 1 O49373 UNP 17 L ATOM 122 C CG . LEU A 1 17 ? 11.978 39.371 -19.909 1.0 79.94 ? 17 LEU A CG 1 O49373 UNP 17 L ATOM 123 C CD1 . LEU A 1 17 ? 12.365 40.434 -20.936 1.0 79.94 ? 17 LEU A CD1 1 O49373 UNP 17 L ATOM 124 C CD2 . LEU A 1 17 ? 10.485 39.506 -19.607 1.0 79.94 ? 17 LEU A CD2 1 O49373 UNP 17 L ATOM 125 N N . ILE A 1 18 ? 13.322 34.984 -20.633 1.0 75.60 ? 18 ILE A N 1 O49373 UNP 18 I ATOM 126 C CA . ILE A 1 18 ? 13.527 33.666 -21.228 1.0 75.60 ? 18 ILE A CA 1 O49373 UNP 18 I ATOM 127 C C . ILE A 1 18 ? 12.922 32.616 -20.304 1.0 75.60 ? 18 ILE A C 1 O49373 UNP 18 I ATOM 128 C CB . ILE A 1 18 ? 15.034 33.457 -21.515 1.0 75.60 ? 18 ILE A CB 1 O49373 UNP 18 I ATOM 129 O O . ILE A 1 18 ? 12.036 31.893 -20.741 1.0 75.60 ? 18 ILE A O 1 O49373 UNP 18 I ATOM 130 C CG1 . ILE A 1 18 ? 15.409 34.222 -22.806 1.0 75.60 ? 18 ILE A CG1 1 O49373 UNP 18 I ATOM 131 C CG2 . ILE A 1 18 ? 15.446 31.989 -21.660 1.0 75.60 ? 18 ILE A CG2 1 O49373 UNP 18 I ATOM 132 C CD1 . ILE A 1 18 ? 16.908 34.205 -23.129 1.0 75.60 ? 18 ILE A CD1 1 O49373 UNP 18 I ATOM 133 N N . LEU A 1 19 ? 13.322 32.571 -19.028 1.0 72.79 ? 19 LEU A N 1 O49373 UNP 19 L ATOM 134 C CA . LEU A 1 19 ? 12.820 31.620 -18.034 1.0 72.79 ? 19 LEU A CA 1 O49373 UNP 19 L ATOM 135 C C . LEU A 1 19 ? 11.305 31.763 -17.831 1.0 72.79 ? 19 LEU A C 1 O49373 UNP 19 L ATOM 136 C CB . LEU A 1 19 ? 13.580 31.832 -16.709 1.0 72.79 ? 19 LEU A CB 1 O49373 UNP 19 L ATOM 137 O O . LEU A 1 19 ? 10.608 30.760 -17.771 1.0 72.79 ? 19 LEU A O 1 O49373 UNP 19 L ATOM 138 C CG . LEU A 1 19 ? 13.516 30.626 -15.754 1.0 72.79 ? 19 LEU A CG 1 O49373 UNP 19 L ATOM 139 C CD1 . LEU A 1 19 ? 14.819 29.822 -15.820 1.0 72.79 ? 19 LEU A CD1 1 O49373 UNP 19 L ATOM 140 C CD2 . LEU A 1 19 ? 13.314 31.074 -14.308 1.0 72.79 ? 19 LEU A CD2 1 O49373 UNP 19 L ATOM 141 N N . HIS A 1 20 ? 10.779 32.985 -17.786 1.0 72.74 ? 20 HIS A N 1 O49373 UNP 20 H ATOM 142 C CA . HIS A 1 20 ? 9.367 33.305 -17.606 1.0 72.74 ? 20 HIS A CA 1 O49373 UNP 20 H ATOM 143 C C . HIS A 1 20 ? 8.551 32.905 -18.838 1.0 72.74 ? 20 HIS A C 1 O49373 UNP 20 H ATOM 144 C CB . HIS A 1 20 ? 9.217 34.801 -17.277 1.0 72.74 ? 20 HIS A CB 1 O49373 UNP 20 H ATOM 145 O O . HIS A 1 20 ? 7.636 32.093 -18.735 1.0 72.74 ? 20 HIS A O 1 O49373 UNP 20 H ATOM 146 C CG . HIS A 1 20 ? 7.807 35.194 -16.941 1.0 72.74 ? 20 HIS A CG 1 O49373 UNP 20 H ATOM 147 C CD2 . HIS A 1 20 ? 6.989 36.044 -17.634 1.0 72.74 ? 20 HIS A CD2 1 O49373 UNP 20 H ATOM 148 N ND1 . HIS A 1 20 ? 7.095 34.751 -15.856 1.0 72.74 ? 20 HIS A ND1 1 O49373 UNP 20 H ATOM 149 C CE1 . HIS A 1 20 ? 5.863 35.279 -15.913 1.0 72.74 ? 20 HIS A CE1 1 O49373 UNP 20 H ATOM 150 N NE2 . HIS A 1 20 ? 5.751 36.071 -16.985 1.0 72.74 ? 20 HIS A NE2 1 O49373 UNP 20 H ATOM 151 N N . TYR A 1 21 ? 8.936 33.356 -20.032 1.0 68.64 ? 21 TYR A N 1 O49373 UNP 21 Y ATOM 152 C CA . TYR A 1 21 ? 8.348 32.917 -21.298 1.0 68.64 ? 21 TYR A CA 1 O49373 UNP 21 Y ATOM 153 C C . TYR A 1 21 ? 8.329 31.390 -21.389 1.0 68.64 ? 21 TYR A C 1 O49373 UNP 21 Y ATOM 154 C CB . TYR A 1 21 ? 9.165 33.497 -22.460 1.0 68.64 ? 21 TYR A CB 1 O49373 UNP 21 Y ATOM 155 O O . TYR A 1 21 ? 7.346 30.776 -21.801 1.0 68.64 ? 21 TYR A O 1 O49373 UNP 21 Y ATOM 156 C CG . TYR A 1 21 ? 8.649 33.090 -23.823 1.0 68.64 ? 21 TYR A CG 1 O49373 UNP 21 Y ATOM 157 C CD1 . TYR A 1 21 ? 9.277 32.059 -24.550 1.0 68.64 ? 21 TYR A CD1 1 O49373 UNP 21 Y ATOM 158 C CD2 . TYR A 1 21 ? 7.533 33.756 -24.358 1.0 68.64 ? 21 TYR A CD2 1 O49373 UNP 21 Y ATOM 159 C CE1 . TYR A 1 21 ? 8.784 31.697 -25.820 1.0 68.64 ? 21 TYR A CE1 1 O49373 UNP 21 Y ATOM 160 C CE2 . TYR A 1 21 ? 7.047 33.410 -25.630 1.0 68.64 ? 21 TYR A CE2 1 O49373 UNP 21 Y ATOM 161 O OH . TYR A 1 21 ? 7.199 32.059 -27.596 1.0 68.64 ? 21 TYR A OH 1 O49373 UNP 21 Y ATOM 162 C CZ . TYR A 1 21 ? 7.675 32.384 -26.363 1.0 68.64 ? 21 TYR A CZ 1 O49373 UNP 21 Y ATOM 163 N N . PHE A 1 22 ? 9.399 30.752 -20.932 1.0 62.15 ? 22 PHE A N 1 O49373 UNP 22 F ATOM 164 C CA . PHE A 1 22 ? 9.543 29.314 -20.954 1.0 62.15 ? 22 PHE A CA 1 O49373 UNP 22 F ATOM 165 C C . PHE A 1 22 ? 8.718 28.569 -19.890 1.0 62.15 ? 22 PHE A C 1 O49373 UNP 22 F ATOM 166 C CB . PHE A 1 22 ? 11.052 29.043 -20.940 1.0 62.15 ? 22 PHE A CB 1 O49373 UNP 22 F ATOM 167 O O . PHE A 1 22 ? 8.101 27.556 -20.225 1.0 62.15 ? 22 PHE A O 1 O49373 UNP 22 F ATOM 168 C CG . PHE A 1 22 ? 11.745 29.129 -22.313 1.0 62.15 ? 22 PHE A CG 1 O49373 UNP 22 F ATOM 169 C CD1 . PHE A 1 22 ? 11.120 28.715 -23.515 1.0 62.15 ? 22 PHE A CD1 1 O49373 UNP 22 F ATOM 170 C CD2 . PHE A 1 22 ? 13.073 29.579 -22.391 1.0 62.15 ? 22 PHE A CD2 1 O49373 UNP 22 F ATOM 171 C CE1 . PHE A 1 22 ? 11.788 28.789 -24.752 1.0 62.15 ? 22 PHE A CE1 1 O49373 UNP 22 F ATOM 172 C CE2 . PHE A 1 22 ? 13.747 29.627 -23.627 1.0 62.15 ? 22 PHE A CE2 1 O49373 UNP 22 F ATOM 173 C CZ . PHE A 1 22 ? 13.104 29.254 -24.809 1.0 62.15 ? 22 PHE A CZ 1 O49373 UNP 22 F ATOM 174 N N . LEU A 1 23 ? 8.616 29.083 -18.663 1.0 62.19 ? 23 LEU A N 1 O49373 UNP 23 L ATOM 175 C CA . LEU A 1 23 ? 7.786 28.538 -17.580 1.0 62.19 ? 23 LEU A CA 1 O49373 UNP 23 L ATOM 176 C C . LEU A 1 23 ? 6.277 28.730 -17.832 1.0 62.19 ? 23 LEU A C 1 O49373 UNP 23 L ATOM 177 C CB . LEU A 1 23 ? 8.196 29.217 -16.255 1.0 62.19 ? 23 LEU A CB 1 O49373 UNP 23 L ATOM 178 O O . LEU A 1 23 ? 5.468 27.894 -17.409 1.0 62.19 ? 23 LEU A O 1 O49373 UNP 23 L ATOM 179 C CG . LEU A 1 23 ? 9.537 28.744 -15.658 1.0 62.19 ? 23 LEU A CG 1 O49373 UNP 23 L ATOM 180 C CD1 . LEU A 1 23 ? 9.973 29.708 -14.553 1.0 62.19 ? 23 LEU A CD1 1 O49373 UNP 23 L ATOM 181 C CD2 . LEU A 1 23 ? 9.429 27.343 -15.052 1.0 62.19 ? 23 LEU A CD2 1 O49373 UNP 23 L ATOM 182 N N . PHE A 1 24 ? 5.893 29.811 -18.523 1.0 61.34 ? 24 PHE A N 1 O49373 UNP 24 F ATOM 183 C CA . PHE A 1 24 ? 4.494 30.215 -18.702 1.0 61.34 ? 24 PHE A CA 1 O49373 UNP 24 F ATOM 184 C C . PHE A 1 24 ? 3.903 29.883 -20.082 1.0 61.34 ? 24 PHE A C 1 O49373 UNP 24 F ATOM 185 C CB . PHE A 1 24 ? 4.330 31.693 -18.320 1.0 61.34 ? 24 PHE A CB 1 O49373 UNP 24 F ATOM 186 O O . PHE A 1 24 ? 2.678 29.787 -20.197 1.0 61.34 ? 24 PHE A O 1 O49373 UNP 24 F ATOM 187 C CG . PHE A 1 24 ? 4.410 31.937 -16.820 1.0 61.34 ? 24 PHE A CG 1 O49373 UNP 24 F ATOM 188 C CD1 . PHE A 1 24 ? 3.233 32.006 -16.054 1.0 61.34 ? 24 PHE A CD1 1 O49373 UNP 24 F ATOM 189 C CD2 . PHE A 1 24 ? 5.650 32.062 -16.166 1.0 61.34 ? 24 PHE A CD2 1 O49373 UNP 24 F ATOM 190 C CE1 . PHE A 1 24 ? 3.299 32.231 -14.667 1.0 61.34 ? 24 PHE A CE1 1 O49373 UNP 24 F ATOM 191 C CE2 . PHE A 1 24 ? 5.720 32.276 -14.780 1.0 61.34 ? 24 PHE A CE2 1 O49373 UNP 24 F ATOM 192 C CZ . PHE A 1 24 ? 4.541 32.381 -14.030 1.0 61.34 ? 24 PHE A CZ 1 O49373 UNP 24 F ATOM 193 N N . LYS A 1 25 ? 4.709 29.612 -21.121 1.0 56.19 ? 25 LYS A N 1 O49373 UNP 25 K ATOM 194 C CA . LYS A 1 25 ? 4.176 29.152 -22.417 1.0 56.19 ? 25 LYS A CA 1 O49373 UNP 25 K ATOM 195 C C . LYS A 1 25 ? 3.510 27.778 -22.268 1.0 56.19 ? 25 LYS A C 1 O49373 UNP 25 K ATOM 196 C CB . LYS A 1 25 ? 5.275 29.181 -23.496 1.0 56.19 ? 25 LYS A CB 1 O49373 UNP 25 K ATOM 197 O O . LYS A 1 25 ? 4.148 26.808 -21.851 1.0 56.19 ? 25 LYS A O 1 O49373 UNP 25 K ATOM 198 C CG . LYS A 1 25 ? 4.741 28.954 -24.920 1.0 56.19 ? 25 LYS A CG 1 O49373 UNP 25 K ATOM 199 C CD . LYS A 1 25 ? 5.849 29.135 -25.972 1.0 56.19 ? 25 LYS A CD 1 O49373 UNP 25 K ATOM 200 C CE . LYS A 1 25 ? 5.256 29.144 -27.391 1.0 56.19 ? 25 LYS A CE 1 O49373 UNP 25 K ATOM 201 N NZ . LYS A 1 25 ? 6.268 29.455 -28.436 1.0 56.19 ? 25 LYS A NZ 1 O49373 UNP 25 K ATOM 202 N N . LYS A 1 26 ? 2.228 27.675 -22.650 1.0 55.06 ? 26 LYS A N 1 O49373 UNP 26 K ATOM 203 C CA . LYS A 1 26 ? 1.496 26.396 -22.706 1.0 55.06 ? 26 LYS A CA 1 O49373 UNP 26 K ATOM 204 C C . LYS A 1 26 ? 2.266 25.405 -23.600 1.0 55.06 ? 26 LYS A C 1 O49373 UNP 26 K ATOM 205 C CB . LYS A 1 26 ? 0.057 26.580 -23.234 1.0 55.06 ? 26 LYS A CB 1 O49373 UNP 26 K ATOM 206 O O . LYS A 1 26 ? 2.615 25.776 -24.728 1.0 55.06 ? 26 LYS A O 1 O49373 UNP 26 K ATOM 207 C CG . LYS A 1 26 ? -0.909 27.211 -22.214 1.0 55.06 ? 26 LYS A CG 1 O49373 UNP 26 K ATOM 208 C CD . LYS A 1 26 ? -2.338 27.300 -22.785 1.0 55.06 ? 26 LYS A CD 1 O49373 UNP 26 K ATOM 209 C CE . LYS A 1 26 ? -3.323 27.909 -21.771 1.0 55.06 ? 26 LYS A CE 1 O49373 UNP 26 K ATOM 210 N NZ . LYS A 1 26 ? -4.690 28.075 -22.340 1.0 55.06 ? 26 LYS A NZ 1 O49373 UNP 26 K ATOM 211 N N . PRO A 1 27 ? 2.545 24.170 -23.141 1.0 54.86 ? 27 PRO A N 1 O49373 UNP 27 P ATOM 212 C CA . PRO A 1 27 ? 3.186 23.168 -23.983 1.0 54.86 ? 27 PRO A CA 1 O49373 UNP 27 P ATOM 213 C C . PRO A 1 27 ? 2.321 22.933 -25.227 1.0 54.86 ? 27 PRO A C 1 O49373 UNP 27 P ATOM 214 C CB . PRO A 1 27 ? 3.343 21.916 -23.108 1.0 54.86 ? 27 PRO A CB 1 O49373 UNP 27 P ATOM 215 O O . PRO A 1 27 ? 1.135 22.646 -25.112 1.0 54.86 ? 27 PRO A O 1 O49373 UNP 27 P ATOM 216 C CG . PRO A 1 27 ? 2.282 22.086 -22.021 1.0 54.86 ? 27 PRO A CG 1 O49373 UNP 27 P ATOM 217 C CD . PRO A 1 27 ? 2.165 23.600 -21.857 1.0 54.86 ? 27 PRO A CD 1 O49373 UNP 27 P ATOM 218 N N . HIS A 1 28 ? 2.909 23.083 -26.414 1.0 47.21 ? 28 HIS A N 1 O49373 UNP 28 H ATOM 219 C CA . HIS A 1 28 ? 2.246 22.841 -27.704 1.0 47.21 ? 28 HIS A CA 1 O49373 UNP 28 H ATOM 220 C C . HIS A 1 28 ? 2.195 21.342 -28.065 1.0 47.21 ? 28 HIS A C 1 O49373 UNP 28 H ATOM 221 C CB . HIS A 1 28 ? 2.897 23.724 -28.789 1.0 47.21 ? 28 HIS A CB 1 O49373 UNP 28 H ATOM 222 O O . HIS A 1 28 ? 2.196 20.975 -29.232 1.0 47.21 ? 28 HIS A O 1 O49373 UNP 28 H ATOM 223 C CG . HIS A 1 28 ? 2.218 25.058 -28.956 1.0 47.21 ? 28 HIS A CG 1 O49373 UNP 28 H ATOM 224 C CD2 . HIS A 1 28 ? 1.772 25.586 -30.139 1.0 47.21 ? 28 HIS A CD2 1 O49373 UNP 28 H ATOM 225 N ND1 . HIS A 1 28 ? 1.864 25.936 -27.953 1.0 47.21 ? 28 HIS A ND1 1 O49373 UNP 28 H ATOM 226 C CE1 . HIS A 1 28 ? 1.212 26.964 -28.524 1.0 47.21 ? 28 HIS A CE1 1 O49373 UNP 28 H ATOM 227 N NE2 . HIS A 1 28 ? 1.156 26.805 -29.851 1.0 47.21 ? 28 HIS A NE2 1 O49373 UNP 28 H ATOM 228 N N . GLY A 1 29 ? 2.175 20.444 -27.078 1.0 56.92 ? 29 GLY A N 1 O49373 UNP 29 G ATOM 229 C CA . GLY A 1 29 ? 2.244 19.008 -27.327 1.0 56.92 ? 29 GLY A CA 1 O49373 UNP 29 G ATOM 230 C C . GLY A 1 29 ? 1.657 18.171 -26.200 1.0 56.92 ? 29 GLY A C 1 O49373 UNP 29 G ATOM 231 O O . GLY A 1 29 ? 1.526 18.625 -25.064 1.0 56.92 ? 29 GLY A O 1 O49373 UNP 29 G ATOM 232 N N . ARG A 1 30 ? 1.321 16.925 -26.549 1.0 67.31 ? 30 ARG A N 1 O49373 UNP 30 R ATOM 233 C CA . ARG A 1 30 ? 0.804 15.884 -25.645 1.0 67.31 ? 30 ARG A CA 1 O49373 UNP 30 R ATOM 234 C C . ARG A 1 30 ? 1.780 15.519 -24.515 1.0 67.31 ? 30 ARG A C 1 O49373 UNP 30 R ATOM 235 C CB . ARG A 1 30 ? 0.466 14.646 -26.499 1.0 67.31 ? 30 ARG A CB 1 O49373 UNP 30 R ATOM 236 O O . ARG A 1 30 ? 1.346 15.115 -23.442 1.0 67.31 ? 30 ARG A O 1 O49373 UNP 30 R ATOM 237 C CG . ARG A 1 30 ? -0.934 14.726 -27.139 1.0 67.31 ? 30 ARG A CG 1 O49373 UNP 30 R ATOM 238 C CD . ARG A 1 30 ? -1.241 13.476 -27.980 1.0 67.31 ? 30 ARG A CD 1 O49373 UNP 30 R ATOM 239 N NE . ARG A 1 30 ? -2.542 13.565 -28.677 1.0 67.31 ? 30 ARG A NE 1 O49373 UNP 30 R ATOM 240 N NH1 . ARG A 1 30 ? -2.638 11.380 -29.408 1.0 67.31 ? 30 ARG A NH1 1 O49373 UNP 30 R ATOM 241 N NH2 . ARG A 1 30 ? -4.249 12.802 -29.989 1.0 67.31 ? 30 ARG A NH2 1 O49373 UNP 30 R ATOM 242 C CZ . ARG A 1 30 ? -3.133 12.586 -29.349 1.0 67.31 ? 30 ARG A CZ 1 O49373 UNP 30 R ATOM 243 N N . TYR A 1 31 ? 3.077 15.707 -24.743 1.0 75.08 ? 31 TYR A N 1 O49373 UNP 31 Y ATOM 244 C CA . TYR A 1 31 ? 4.153 15.322 -23.831 1.0 75.08 ? 31 TYR A CA 1 O49373 UNP 31 Y ATOM 245 C C . TYR A 1 31 ? 4.694 16.505 -23.013 1.0 75.08 ? 31 TYR A C 1 O49373 UNP 31 Y ATOM 246 C CB . TYR A 1 31 ? 5.258 14.648 -24.650 1.0 75.08 ? 31 TYR A CB 1 O49373 UNP 31 Y ATOM 247 O O . TYR A 1 31 ? 4.684 17.645 -23.492 1.0 75.08 ? 31 TYR A O 1 O49373 UNP 31 Y ATOM 248 C CG . TYR A 1 31 ? 4.801 13.343 -25.267 1.0 75.08 ? 31 TYR A CG 1 O49373 UNP 31 Y ATOM 249 C CD1 . TYR A 1 31 ? 4.710 12.199 -24.454 1.0 75.08 ? 31 TYR A CD1 1 O49373 UNP 31 Y ATOM 250 C CD2 . TYR A 1 31 ? 4.438 13.270 -26.628 1.0 75.08 ? 31 TYR A CD2 1 O49373 UNP 31 Y ATOM 251 C CE1 . TYR A 1 31 ? 4.296 10.979 -25.009 1.0 75.08 ? 31 TYR A CE1 1 O49373 UNP 31 Y ATOM 252 C CE2 . TYR A 1 31 ? 3.996 12.048 -27.178 1.0 75.08 ? 31 TYR A CE2 1 O49373 UNP 31 Y ATOM 253 O OH . TYR A 1 31 ? 3.541 9.694 -26.856 1.0 75.08 ? 31 TYR A OH 1 O49373 UNP 31 Y ATOM 254 C CZ . TYR A 1 31 ? 3.933 10.895 -26.364 1.0 75.08 ? 31 TYR A CZ 1 O49373 UNP 31 Y ATOM 255 N N . PRO A 1 32 ? 5.209 16.265 -21.788 1.0 79.46 ? 32 PRO A N 1 O49373 UNP 32 P ATOM 256 C CA . PRO A 1 32 ? 5.905 17.296 -21.028 1.0 79.46 ? 32 PRO A CA 1 O49373 UNP 32 P ATOM 257 C C . PRO A 1 32 ? 7.107 17.821 -21.814 1.0 79.46 ? 32 PRO A C 1 O49373 UNP 32 P ATOM 258 C CB . PRO A 1 32 ? 6.332 16.648 -19.710 1.0 79.46 ? 32 PRO A CB 1 O49373 UNP 32 P ATOM 259 O O . PRO A 1 32 ? 7.868 17.069 -22.424 1.0 79.46 ? 32 PRO A O 1 O49373 UNP 32 P ATOM 260 C CG . PRO A 1 32 ? 6.420 15.168 -20.063 1.0 79.46 ? 32 PRO A CG 1 O49373 UNP 32 P ATOM 261 C CD . PRO A 1 32 ? 5.320 14.981 -21.105 1.0 79.46 ? 32 PRO A CD 1 O49373 UNP 32 P ATOM 262 N N . ARG A 1 33 ? 7.294 19.142 -21.783 1.0 79.48 ? 33 ARG A N 1 O49373 UNP 33 R ATOM 263 C CA . ARG A 1 33 ? 8.394 19.796 -22.490 1.0 79.48 ? 33 ARG A CA 1 O49373 UNP 33 R ATOM 264 C C . ARG A 1 33 ? 9.739 19.348 -21.912 1.0 79.48 ? 33 ARG A C 1 O49373 UNP 33 R ATOM 265 C CB . ARG A 1 33 ? 8.196 21.314 -22.428 1.0 79.48 ? 33 ARG A CB 1 O49373 UNP 33 R ATOM 266 O O . ARG A 1 33 ? 9.968 19.484 -20.712 1.0 79.48 ? 33 ARG A O 1 O49373 UNP 33 R ATOM 267 C CG . ARG A 1 33 ? 9.179 22.052 -23.341 1.0 79.48 ? 33 ARG A CG 1 O49373 UNP 33 R ATOM 268 C CD . ARG A 1 33 ? 8.771 23.522 -23.424 1.0 79.48 ? 33 ARG A CD 1 O49373 UNP 33 R ATOM 269 N NE . ARG A 1 33 ? 9.629 24.264 -24.357 1.0 79.48 ? 33 ARG A NE 1 O49373 UNP 33 R ATOM 270 N NH1 . ARG A 1 33 ? 8.565 26.291 -24.165 1.0 79.48 ? 33 ARG A NH1 1 O49373 UNP 33 R ATOM 271 N NH2 . ARG A 1 33 ? 10.249 26.037 -25.620 1.0 79.48 ? 33 ARG A NH2 1 O49373 UNP 33 R ATOM 272 C CZ . ARG A 1 33 ? 9.479 25.526 -24.704 1.0 79.48 ? 33 ARG A CZ 1 O49373 UNP 33 R ATOM 273 N N . ASN A 1 34 ? 10.623 18.858 -22.776 1.0 83.59 ? 34 ASN A N 1 O49373 UNP 34 N ATOM 274 C CA . ASN A 1 34 ? 11.973 18.441 -22.411 1.0 83.59 ? 34 ASN A CA 1 O49373 UNP 34 N ATOM 275 C C . ASN A 1 34 ? 12.956 19.617 -22.560 1.0 83.59 ? 34 ASN A C 1 O49373 UNP 34 N ATOM 276 C CB . ASN A 1 34 ? 12.343 17.219 -23.270 1.0 83.59 ? 34 ASN A CB 1 O49373 UNP 34 N ATOM 277 O O . ASN A 1 34 ? 13.343 19.978 -23.670 1.0 83.59 ? 34 ASN A O 1 O49373 UNP 34 N ATOM 278 C CG . ASN A 1 34 ? 13.619 16.543 -22.807 1.0 83.59 ? 34 ASN A CG 1 O49373 UNP 34 N ATOM 279 N ND2 . ASN A 1 34 ? 14.111 15.588 -23.560 1.0 83.59 ? 34 ASN A ND2 1 O49373 UNP 34 N ATOM 280 O OD1 . ASN A 1 34 ? 14.166 16.830 -21.756 1.0 83.59 ? 34 ASN A OD1 1 O49373 UNP 34 N ATOM 281 N N . TRP A 1 35 ? 13.314 20.256 -21.446 1.0 81.25 ? 35 TRP A N 1 O49373 UNP 35 W ATOM 282 C CA . TRP A 1 35 ? 14.231 21.398 -21.397 1.0 81.25 ? 35 TRP A CA 1 O49373 UNP 35 W ATOM 283 C C . TRP A 1 35 ? 15.707 20.981 -21.589 1.0 81.25 ? 35 TRP A C 1 O49373 UNP 35 W ATOM 284 C CB . TRP A 1 35 ? 14.024 22.126 -20.059 1.0 81.25 ? 35 TRP A CB 1 O49373 UNP 35 W ATOM 285 O O . TRP A 1 35 ? 16.091 19.901 -21.148 1.0 81.25 ? 35 TRP A O 1 O49373 UNP 35 W ATOM 286 C CG . TRP A 1 35 ? 12.663 22.724 -19.878 1.0 81.25 ? 35 TRP A CG 1 O49373 UNP 35 W ATOM 287 C CD1 . TRP A 1 35 ? 11.573 22.174 -19.288 1.0 81.25 ? 35 TRP A CD1 1 O49373 UNP 35 W ATOM 288 C CD2 . TRP A 1 35 ? 12.206 23.998 -20.384 1.0 81.25 ? 35 TRP A CD2 1 O49373 UNP 35 W ATOM 289 C CE2 . TRP A 1 35 ? 10.816 24.127 -20.098 1.0 81.25 ? 35 TRP A CE2 1 O49373 UNP 35 W ATOM 290 C CE3 . TRP A 1 35 ? 12.827 25.013 -21.125 1.0 81.25 ? 35 TRP A CE3 1 O49373 UNP 35 W ATOM 291 N NE1 . TRP A 1 35 ? 10.492 23.011 -19.385 1.0 81.25 ? 35 TRP A NE1 1 O49373 UNP 35 W ATOM 292 C CH2 . TRP A 1 35 ? 10.659 26.074 -21.446 1.0 81.25 ? 35 TRP A CH2 1 O49373 UNP 35 W ATOM 293 C CZ2 . TRP A 1 35 ? 10.047 25.176 -20.575 1.0 81.25 ? 35 TRP A CZ2 1 O49373 UNP 35 W ATOM 294 C CZ3 . TRP A 1 35 ? 12.048 26.028 -21.683 1.0 81.25 ? 35 TRP A CZ3 1 O49373 UNP 35 W ATOM 295 N N . PRO A 1 36 ? 16.594 21.829 -22.149 1.0 79.74 ? 36 PRO A N 1 O49373 UNP 36 P ATOM 296 C CA . PRO A 1 36 ? 17.997 21.451 -22.376 1.0 79.74 ? 36 PRO A CA 1 O49373 UNP 36 P ATOM 297 C C . PRO A 1 36 ? 18.771 21.036 -21.109 1.0 79.74 ? 36 PRO A C 1 O49373 UNP 36 P ATOM 298 C CB . PRO A 1 36 ? 18.640 22.673 -23.043 1.0 79.74 ? 36 PRO A CB 1 O49373 UNP 36 P ATOM 299 O O . PRO A 1 36 ? 19.531 20.067 -21.138 1.0 79.74 ? 36 PRO A O 1 O49373 UNP 36 P ATOM 300 C CG . PRO A 1 36 ? 17.468 23.351 -23.749 1.0 79.74 ? 36 PRO A CG 1 O49373 UNP 36 P ATOM 301 C CD . PRO A 1 36 ? 16.297 23.097 -22.802 1.0 79.74 ? 36 PRO A CD 1 O49373 UNP 36 P ATOM 302 N N . VAL A 1 37 ? 18.565 21.756 -19.997 1.0 83.00 ? 37 VAL A N 1 O49373 UNP 37 V ATOM 303 C CA . VAL A 1 37 ? 19.261 21.523 -18.713 1.0 83.00 ? 37 VAL A CA 1 O49373 UNP 37 V ATOM 304 C C . VAL A 1 37 ? 18.342 20.826 -17.710 1.0 83.00 ? 37 VAL A C 1 O49373 UNP 37 V ATOM 305 C CB . VAL A 1 37 ? 19.824 22.840 -18.135 1.0 83.00 ? 37 VAL A CB 1 O49373 UNP 37 V ATOM 306 O O . VAL A 1 37 ? 18.651 19.735 -17.233 1.0 83.00 ? 37 VAL A O 1 O49373 UNP 37 V ATOM 307 C CG1 . VAL A 1 37 ? 20.560 22.611 -16.809 1.0 83.00 ? 37 VAL A CG1 1 O49373 UNP 37 V ATOM 308 C CG2 . VAL A 1 37 ? 20.803 23.506 -19.110 1.0 83.00 ? 37 VAL A CG2 1 O49373 UNP 37 V ATOM 309 N N . LEU A 1 38 ? 17.182 21.430 -17.434 1.0 83.90 ? 38 LEU A N 1 O49373 UNP 38 L ATOM 310 C CA . LEU A 1 38 ? 16.216 20.931 -16.449 1.0 83.90 ? 38 LEU A CA 1 O49373 UNP 38 L ATOM 311 C C . LEU A 1 38 ? 15.379 19.738 -16.951 1.0 83.90 ? 38 LEU A C 1 O49373 UNP 38 L ATOM 312 C CB . LEU A 1 38 ? 15.321 22.095 -15.975 1.0 83.90 ? 38 LEU A CB 1 O49373 UNP 38 L ATOM 313 O O . LEU A 1 38 ? 14.627 19.155 -16.171 1.0 83.90 ? 38 LEU A O 1 O49373 UNP 38 L ATOM 314 C CG . LEU A 1 38 ? 16.057 23.254 -15.274 1.0 83.90 ? 38 LEU A CG 1 O49373 UNP 38 L ATOM 315 C CD1 . LEU A 1 38 ? 15.057 24.352 -14.910 1.0 83.90 ? 38 LEU A CD1 1 O49373 UNP 38 L ATOM 316 C CD2 . LEU A 1 38 ? 16.757 22.797 -13.992 1.0 83.90 ? 38 LEU A CD2 1 O49373 UNP 38 L ATOM 317 N N . ARG A 1 39 ? 15.503 19.369 -18.235 1.0 90.06 ? 39 ARG A N 1 O49373 UNP 39 R ATOM 318 C CA . ARG A 1 39 ? 14.750 18.287 -18.892 1.0 90.06 ? 39 ARG A CA 1 O49373 UNP 39 R ATOM 319 C C . ARG A 1 39 ? 13.264 18.338 -18.556 1.0 90.06 ? 39 ARG A C 1 O49373 UNP 39 R ATOM 320 C CB . ARG A 1 39 ? 15.465 16.955 -18.686 1.0 90.06 ? 39 ARG A CB 1 O49373 UNP 39 R ATOM 321 O O . ARG A 1 39 ? 12.680 19.386 -18.760 1.0 90.06 ? 39 ARG A O 1 O49373 UNP 39 R ATOM 322 C CG . ARG A 1 39 ? 16.776 16.885 -19.492 1.0 90.06 ? 39 ARG A CG 1 O49373 UNP 39 R ATOM 323 C CD . ARG A 1 39 ? 17.530 15.642 -19.034 1.0 90.06 ? 39 ARG A CD 1 O49373 UNP 39 R ATOM 324 N NE . ARG A 1 39 ? 18.453 15.045 -20.005 1.0 90.06 ? 39 ARG A NE 1 O49373 UNP 39 R ATOM 325 N NH1 . ARG A 1 39 ? 18.481 12.961 -18.996 1.0 90.06 ? 39 ARG A NH1 1 O49373 UNP 39 R ATOM 326 N NH2 . ARG A 1 39 ? 19.813 13.365 -20.731 1.0 90.06 ? 39 ARG A NH2 1 O49373 UNP 39 R ATOM 327 C CZ . ARG A 1 39 ? 18.906 13.801 -19.905 1.0 90.06 ? 39 ARG A CZ 1 O49373 UNP 39 R ATOM 328 N N . MET A 1 40 ? 12.611 17.283 -18.087 1.0 92.50 ? 40 MET A N 1 O49373 UNP 40 M ATOM 329 C CA . MET A 1 40 ? 11.161 17.287 -17.832 1.0 92.50 ? 40 MET A CA 1 O49373 UNP 40 M ATOM 330 C C . MET A 1 40 ? 10.787 17.718 -16.401 1.0 92.50 ? 40 MET A C 1 O49373 UNP 40 M ATOM 331 C CB . MET A 1 40 ? 10.585 15.912 -18.187 1.0 92.50 ? 40 MET A CB 1 O49373 UNP 40 M ATOM 332 O O . MET A 1 40 ? 9.600 17.806 -16.077 1.0 92.50 ? 40 MET A O 1 O49373 UNP 40 M ATOM 333 C CG . MET A 1 40 ? 10.737 15.577 -19.674 1.0 92.50 ? 40 MET A CG 1 O49373 UNP 40 M ATOM 334 S SD . MET A 1 40 ? 10.255 13.872 -20.025 1.0 92.50 ? 40 MET A SD 1 O49373 UNP 40 M ATOM 335 C CE . MET A 1 40 ? 10.365 13.862 -21.832 1.0 92.50 ? 40 MET A CE 1 O49373 UNP 40 M ATOM 336 N N . LEU A 1 41 ? 11.767 18.031 -15.542 1.0 88.32 ? 41 LEU A N 1 O49373 UNP 41 L ATOM 337 C CA . LEU A 1 41 ? 11.537 18.355 -14.128 1.0 88.32 ? 41 LEU A CA 1 O49373 UNP 41 L ATOM 338 C C . LEU A 1 41 ? 10.568 19.532 -13.902 1.0 88.32 ? 41 LEU A C 1 O49373 UNP 41 L ATOM 339 C CB . LEU A 1 41 ? 12.890 18.561 -13.418 1.0 88.32 ? 41 LEU A CB 1 O49373 UNP 41 L ATOM 340 O O . LEU A 1 41 ? 9.680 19.382 -13.065 1.0 88.32 ? 41 LEU A O 1 O49373 UNP 41 L ATOM 341 C CG . LEU A 1 41 ? 12.802 18.886 -11.914 1.0 88.32 ? 41 LEU A CG 1 O49373 UNP 41 L ATOM 342 C CD1 . LEU A 1 41 ? 12.169 17.748 -11.121 1.0 88.32 ? 41 LEU A CD1 1 O49373 UNP 41 L ATOM 343 C CD2 . LEU A 1 41 ? 14.188 19.138 -11.329 1.0 88.32 ? 41 LEU A CD2 1 O49373 UNP 41 L ATOM 344 N N . PRO A 1 42 ? 10.635 20.665 -14.633 1.0 87.80 ? 42 PRO A N 1 O49373 UNP 42 P ATOM 345 C CA . PRO A 1 42 ? 9.719 21.784 -14.395 1.0 87.80 ? 42 PRO A CA 1 O49373 UNP 42 P ATOM 346 C C . PRO A 1 42 ? 8.247 21.422 -14.631 1.0 87.80 ? 42 PRO A C 1 O49373 UNP 42 P ATOM 347 C CB . PRO A 1 42 ? 10.175 22.899 -15.344 1.0 87.80 ? 42 PRO A CB 1 O49373 UNP 42 P ATOM 348 O O . PRO A 1 42 ? 7.372 21.860 -13.886 1.0 87.80 ? 42 PRO A O 1 O49373 UNP 42 P ATOM 349 C CG . PRO A 1 42 ? 11.649 22.583 -15.578 1.0 87.80 ? 42 PRO A CG 1 O49373 UNP 42 P ATOM 350 C CD . PRO A 1 42 ? 11.655 21.058 -15.595 1.0 87.80 ? 42 PRO A CD 1 O49373 UNP 42 P ATOM 351 N N . ALA A 1 43 ? 7.969 20.596 -15.647 1.0 87.03 ? 43 ALA A N 1 O49373 UNP 43 A ATOM 352 C CA . ALA A 1 43 ? 6.614 20.128 -15.932 1.0 87.03 ? 43 ALA A CA 1 O49373 UNP 43 A ATOM 353 C C . ALA A 1 43 ? 6.091 19.232 -14.799 1.0 87.03 ? 43 ALA A C 1 O49373 UNP 43 A ATOM 354 C CB . ALA A 1 43 ? 6.614 19.402 -17.283 1.0 87.03 ? 43 ALA A CB 1 O49373 UNP 43 A ATOM 355 O O . ALA A 1 43 ? 4.956 19.401 -14.357 1.0 87.03 ? 43 ALA A O 1 O49373 UNP 43 A ATOM 356 N N . MET A 1 44 ? 6.946 18.347 -14.284 1.0 88.09 ? 44 MET A N 1 O49373 UNP 44 M ATOM 357 C CA . MET A 1 44 ? 6.628 17.484 -13.150 1.0 88.09 ? 44 MET A CA 1 O49373 UNP 44 M ATOM 358 C C . MET A 1 44 ? 6.400 18.282 -11.858 1.0 88.09 ? 44 MET A C 1 O49373 UNP 44 M ATOM 359 C CB . MET A 1 44 ? 7.753 16.458 -13.000 1.0 88.09 ? 44 MET A CB 1 O49373 UNP 44 M ATOM 360 O O . MET A 1 44 ? 5.403 18.053 -11.185 1.0 88.09 ? 44 MET A O 1 O49373 UNP 44 M ATOM 361 C CG . MET A 1 44 ? 7.461 15.416 -11.920 1.0 88.09 ? 44 MET A CG 1 O49373 UNP 44 M ATOM 362 S SD . MET A 1 44 ? 8.731 14.133 -11.813 1.0 88.09 ? 44 MET A SD 1 O49373 UNP 44 M ATOM 363 C CE . MET A 1 44 ? 10.149 15.118 -11.271 1.0 88.09 ? 44 MET A CE 1 O49373 UNP 44 M ATOM 364 N N . LEU A 1 45 ? 7.252 19.265 -11.538 1.0 88.77 ? 45 LEU A N 1 O49373 UNP 45 L ATOM 365 C CA . LEU A 1 45 ? 7.085 20.118 -10.351 1.0 88.77 ? 45 LEU A CA 1 O49373 UNP 45 L ATOM 366 C C . LEU A 1 45 ? 5.788 20.937 -10.409 1.0 88.77 ? 45 LEU A C 1 O49373 UNP 45 L ATOM 367 C CB . LEU A 1 45 ? 8.299 21.050 -10.189 1.0 88.77 ? 45 LEU A CB 1 O49373 UNP 45 L ATOM 368 O O . LEU A 1 45 ? 5.070 21.027 -9.417 1.0 88.77 ? 45 LEU A O 1 O49373 UNP 45 L ATOM 369 C CG . LEU A 1 45 ? 9.610 20.353 -9.782 1.0 88.77 ? 45 LEU A CG 1 O49373 UNP 45 L ATOM 370 C CD1 . LEU A 1 45 ? 10.738 21.385 -9.755 1.0 88.77 ? 45 LEU A CD1 1 O49373 UNP 45 L ATOM 371 C CD2 . LEU A 1 45 ? 9.529 19.688 -8.407 1.0 88.77 ? 45 LEU A CD2 1 O49373 UNP 45 L ATOM 372 N N . LYS A 1 46 ? 5.432 21.473 -11.584 1.0 88.31 ? 46 LYS A N 1 O49373 UNP 46 K ATOM 373 C CA . LYS A 1 46 ? 4.153 22.174 -11.790 1.0 88.31 ? 46 LYS A CA 1 O49373 UNP 46 K ATOM 374 C C . LYS A 1 46 ? 2.949 21.249 -11.572 1.0 88.31 ? 46 LYS A C 1 O49373 UNP 46 K ATOM 375 C CB . LYS A 1 46 ? 4.158 22.790 -13.196 1.0 88.31 ? 46 LYS A CB 1 O49373 UNP 46 K ATOM 376 O O . LYS A 1 46 ? 1.922 21.681 -11.049 1.0 88.31 ? 46 LYS A O 1 O49373 UNP 46 K ATOM 377 C CG . LYS A 1 46 ? 2.946 23.698 -13.451 1.0 88.31 ? 46 LYS A CG 1 O49373 UNP 46 K ATOM 378 C CD . LYS A 1 46 ? 3.083 24.393 -14.812 1.0 88.31 ? 46 LYS A CD 1 O49373 UNP 46 K ATOM 379 C CE . LYS A 1 46 ? 1.939 25.388 -15.034 1.0 88.31 ? 46 LYS A CE 1 O49373 UNP 46 K ATOM 380 N NZ . LYS A 1 46 ? 2.184 26.230 -16.234 1.0 88.31 ? 46 LYS A NZ 1 O49373 UNP 46 K ATOM 381 N N . ALA A 1 47 ? 3.081 19.982 -11.958 1.0 90.44 ? 47 ALA A N 1 O49373 UNP 47 A ATOM 382 C CA . ALA A 1 47 ? 2.050 18.964 -11.804 1.0 90.44 ? 47 ALA A CA 1 O49373 UNP 47 A ATOM 383 C C . ALA A 1 47 ? 2.083 18.235 -10.449 1.0 90.44 ? 47 ALA A C 1 O49373 UNP 47 A ATOM 384 C CB . ALA A 1 47 ? 2.166 17.992 -12.978 1.0 90.44 ? 47 ALA A CB 1 O49373 UNP 47 A ATOM 385 O O . ALA A 1 47 ? 1.199 17.422 -10.199 1.0 90.44 ? 47 ALA A O 1 O49373 UNP 47 A ATOM 386 N N . LEU A 1 48 ? 3.044 18.530 -9.562 1.0 89.83 ? 48 LEU A N 1 O49373 UNP 48 L ATOM 387 C CA . LEU A 1 48 ? 3.284 17.764 -8.333 1.0 89.83 ? 48 LEU A CA 1 O49373 UNP 48 L ATOM 388 C C . LEU A 1 48 ? 2.036 17.663 -7.444 1.0 89.83 ? 48 LEU A C 1 O49373 UNP 48 L ATOM 389 C CB . LEU A 1 48 ? 4.470 18.400 -7.585 1.0 89.83 ? 48 LEU A CB 1 O49373 UNP 48 L ATOM 390 O O . LEU A 1 48 ? 1.701 16.588 -6.967 1.0 89.83 ? 48 LEU A O 1 O49373 UNP 48 L ATOM 391 C CG . LEU A 1 48 ? 4.879 17.670 -6.292 1.0 89.83 ? 48 LEU A CG 1 O49373 UNP 48 L ATOM 392 C CD1 . LEU A 1 48 ? 5.315 16.231 -6.558 1.0 89.83 ? 48 LEU A CD1 1 O49373 UNP 48 L ATOM 393 C CD2 . LEU A 1 48 ? 6.043 18.408 -5.630 1.0 89.83 ? 48 LEU A CD2 1 O49373 UNP 48 L ATOM 394 N N . HIS A 1 49 ? 1.287 18.757 -7.302 1.0 89.65 ? 49 HIS A N 1 O49373 UNP 49 H ATOM 395 C CA . HIS A 1 49 ? 0.045 18.803 -6.520 1.0 89.65 ? 49 HIS A CA 1 O49373 UNP 49 H ATOM 396 C C . HIS A 1 49 ? -1.120 17.967 -7.099 1.0 89.65 ? 49 HIS A C 1 O49373 UNP 49 H ATOM 397 C CB . HIS A 1 49 ? -0.358 20.273 -6.332 1.0 89.65 ? 49 HIS A CB 1 O49373 UNP 49 H ATOM 398 O O . HIS A 1 49 ? -2.148 17.830 -6.443 1.0 89.65 ? 49 HIS A O 1 O49373 UNP 49 H ATOM 399 C CG . HIS A 1 49 ? -0.909 20.914 -7.584 1.0 89.65 ? 49 HIS A CG 1 O49373 UNP 49 H ATOM 400 C CD2 . HIS A 1 49 ? -2.234 21.119 -7.857 1.0 89.65 ? 49 HIS A CD2 1 O49373 UNP 49 H ATOM 401 N ND1 . HIS A 1 49 ? -0.201 21.356 -8.681 1.0 89.65 ? 49 HIS A ND1 1 O49373 UNP 49 H ATOM 402 C CE1 . HIS A 1 49 ? -1.082 21.794 -9.593 1.0 89.65 ? 49 HIS A CE1 1 O49373 UNP 49 H ATOM 403 N NE2 . HIS A 1 49 ? -2.343 21.660 -9.145 1.0 89.65 ? 49 HIS A NE2 1 O49373 UNP 49 H ATOM 404 N N . ARG A 1 50 ? -0.981 17.438 -8.323 1.0 91.78 ? 50 ARG A N 1 O49373 UNP 50 R ATOM 405 C CA . ARG A 1 50 ? -1.913 16.514 -9.000 1.0 91.78 ? 50 ARG A CA 1 O49373 UNP 50 R ATOM 406 C C . ARG A 1 50 ? -1.151 15.336 -9.617 1.0 91.78 ? 50 ARG A C 1 O49373 UNP 50 R ATOM 407 C CB . ARG A 1 50 ? -2.742 17.242 -10.076 1.0 91.78 ? 50 ARG A CB 1 O49373 UNP 50 R ATOM 408 O O . ARG A 1 50 ? -1.530 14.847 -10.678 1.0 91.78 ? 50 ARG A O 1 O49373 UNP 50 R ATOM 409 C CG . ARG A 1 50 ? -3.679 18.310 -9.514 1.0 91.78 ? 50 ARG A CG 1 O49373 UNP 50 R ATOM 410 C CD . ARG A 1 50 ? -4.416 19.006 -10.661 1.0 91.78 ? 50 ARG A CD 1 O49373 UNP 50 R ATOM 411 N NE . ARG A 1 50 ? -5.051 20.259 -10.217 1.0 91.78 ? 50 ARG A NE 1 O49373 UNP 50 R ATOM 412 N NH1 . ARG A 1 50 ? -6.670 20.374 -11.840 1.0 91.78 ? 50 ARG A NH1 1 O49373 UNP 50 R ATOM 413 N NH2 . ARG A 1 50 ? -6.584 21.947 -10.265 1.0 91.78 ? 50 ARG A NH2 1 O49373 UNP 50 R ATOM 414 C CZ . ARG A 1 50 ? -6.094 20.850 -10.771 1.0 91.78 ? 50 ARG A CZ 1 O49373 UNP 50 R ATOM 415 N N . ILE A 1 51 ? -0.043 14.914 -9.001 1.0 93.29 ? 51 ILE A N 1 O49373 UNP 51 I ATOM 416 C CA . ILE A 1 51 ? 0.894 13.966 -9.619 1.0 93.29 ? 51 ILE A CA 1 O49373 UNP 51 I ATOM 417 C C . ILE A 1 51 ? 0.228 12.641 -10.009 1.0 93.29 ? 51 ILE A C 1 O49373 UNP 51 I ATOM 418 C CB . ILE A 1 51 ? 2.119 13.750 -8.707 1.0 93.29 ? 51 ILE A CB 1 O49373 UNP 51 I ATOM 419 O O . ILE A 1 51 ? 0.546 12.085 -11.058 1.0 93.29 ? 51 ILE A O 1 O49373 UNP 51 I ATOM 420 C CG1 . ILE A 1 51 ? 3.253 12.965 -9.394 1.0 93.29 ? 51 ILE A CG1 1 O49373 UNP 51 I ATOM 421 C CG2 . ILE A 1 51 ? 1.759 13.065 -7.375 1.0 93.29 ? 51 ILE A CG2 1 O49373 UNP 51 I ATOM 422 C CD1 . ILE A 1 51 ? 3.817 13.649 -10.647 1.0 93.29 ? 51 ILE A CD1 1 O49373 UNP 51 I ATOM 423 N N . TYR A 1 52 ? -0.742 12.176 -9.220 1.0 95.32 ? 52 TYR A N 1 O49373 UNP 52 Y ATOM 424 C CA . TYR A 1 52 ? -1.474 10.940 -9.479 1.0 95.32 ? 52 TYR A CA 1 O49373 UNP 52 Y ATOM 425 C C . TYR A 1 52 ? -2.329 11.036 -10.751 1.0 95.32 ? 52 TYR A C 1 O49373 UNP 52 Y ATOM 426 C CB . TYR A 1 52 ? -2.299 10.583 -8.237 1.0 95.32 ? 52 TYR A CB 1 O49373 UNP 52 Y ATOM 427 O O . TYR A 1 52 ? -2.123 10.258 -11.681 1.0 95.32 ? 52 TYR A O 1 O49373 UNP 52 Y ATOM 428 C CG . TYR A 1 52 ? -1.498 10.498 -6.954 1.0 95.32 ? 52 TYR A CG 1 O49373 UNP 52 Y ATOM 429 C CD1 . TYR A 1 52 ? -0.429 9.584 -6.838 1.0 95.32 ? 52 TYR A CD1 1 O49373 UNP 52 Y ATOM 430 C CD2 . TYR A 1 52 ? -1.826 11.339 -5.876 1.0 95.32 ? 52 TYR A CD2 1 O49373 UNP 52 Y ATOM 431 C CE1 . TYR A 1 52 ? 0.320 9.521 -5.645 1.0 95.32 ? 52 TYR A CE1 1 O49373 UNP 52 Y ATOM 432 C CE2 . TYR A 1 52 ? -1.082 11.270 -4.687 1.0 95.32 ? 52 TYR A CE2 1 O49373 UNP 52 Y ATOM 433 O OH . TYR A 1 52 ? 0.685 10.322 -3.398 1.0 95.32 ? 52 TYR A OH 1 O49373 UNP 52 Y ATOM 434 C CZ . TYR A 1 52 ? -0.015 10.359 -4.561 1.0 95.32 ? 52 TYR A CZ 1 O49373 UNP 52 Y ATOM 435 N N . ASP A 1 53 ? -3.198 12.042 -10.870 1.0 94.79 ? 53 ASP A N 1 O49373 UNP 53 D ATOM 436 C CA . ASP A 1 53 ? -4.012 12.247 -12.080 1.0 94.79 ? 53 ASP A CA 1 O49373 UNP 53 D ATOM 437 C C . ASP A 1 53 ? -3.152 12.632 -13.294 1.0 94.79 ? 53 ASP A C 1 O49373 UNP 53 D ATOM 438 C CB . ASP A 1 53 ? -5.056 13.342 -11.832 1.0 94.79 ? 53 ASP A CB 1 O49373 UNP 53 D ATOM 439 O O . ASP A 1 53 ? -3.430 12.247 -14.431 1.0 94.79 ? 53 ASP A O 1 O49373 UNP 53 D ATOM 440 C CG . ASP A 1 53 ? -5.986 13.042 -10.655 1.0 94.79 ? 53 ASP A CG 1 O49373 UNP 53 D ATOM 441 O OD1 . ASP A 1 53 ? -6.286 11.846 -10.418 1.0 94.79 ? 53 ASP A OD1 1 O49373 UNP 53 D ATOM 442 O OD2 . ASP A 1 53 ? -6.334 14.036 -9.982 1.0 94.79 ? 53 ASP A OD2 1 O49373 UNP 53 D ATOM 443 N N . TYR A 1 54 ? -2.057 13.362 -13.064 1.0 94.46 ? 54 TYR A N 1 O49373 UNP 54 Y ATOM 444 C CA . TYR A 1 54 ? -1.088 13.676 -14.109 1.0 94.46 ? 54 TYR A CA 1 O49373 UNP 54 Y ATOM 445 C C . TYR A 1 54 ? -0.406 12.416 -14.651 1.0 94.46 ? 54 TYR A C 1 O49373 UNP 54 Y ATOM 446 C CB . TYR A 1 54 ? -0.060 14.671 -13.566 1.0 94.46 ? 54 TYR A CB 1 O49373 UNP 54 Y ATOM 447 O O . TYR A 1 54 ? -0.219 12.302 -15.863 1.0 94.46 ? 54 TYR A O 1 O49373 UNP 54 Y ATOM 448 C CG . TYR A 1 54 ? 0.893 15.196 -14.618 1.0 94.46 ? 54 TYR A CG 1 O49373 UNP 54 Y ATOM 449 C CD1 . TYR A 1 54 ? 2.276 14.954 -14.514 1.0 94.46 ? 54 TYR A CD1 1 O49373 UNP 54 Y ATOM 450 C CD2 . TYR A 1 54 ? 0.389 15.967 -15.682 1.0 94.46 ? 54 TYR A CD2 1 O49373 UNP 54 Y ATOM 451 C CE1 . TYR A 1 54 ? 3.160 15.530 -15.446 1.0 94.46 ? 54 TYR A CE1 1 O49373 UNP 54 Y ATOM 452 C CE2 . TYR A 1 54 ? 1.263 16.509 -16.640 1.0 94.46 ? 54 TYR A CE2 1 O49373 UNP 54 Y ATOM 453 O OH . TYR A 1 54 ? 3.492 16.836 -17.437 1.0 94.46 ? 54 TYR A OH 1 O49373 UNP 54 Y ATOM 454 C CZ . TYR A 1 54 ? 2.653 16.307 -16.508 1.0 94.46 ? 54 TYR A CZ 1 O49373 UNP 54 Y ATOM 455 N N . SER A 1 55 ? -0.085 11.455 -13.776 1.0 95.41 ? 55 SER A N 1 O49373 UNP 55 S ATOM 456 C CA . SER A 1 55 ? 0.486 10.168 -14.178 1.0 95.41 ? 55 SER A CA 1 O49373 UNP 55 S ATOM 457 C C . SER A 1 55 ? -0.489 9.351 -15.027 1.0 95.41 ? 55 SER A C 1 O49373 UNP 55 S ATOM 458 C CB . SER A 1 55 ? 1.008 9.377 -12.971 1.0 95.41 ? 55 SER A CB 1 O49373 UNP 55 S ATOM 459 O O . SER A 1 55 ? -0.071 8.846 -16.064 1.0 95.41 ? 55 SER A O 1 O49373 UNP 55 S ATOM 460 O OG . SER A 1 55 ? -0.009 8.787 -12.187 1.0 95.41 ? 55 SER A OG 1 O49373 UNP 55 S ATOM 461 N N . VAL A 1 56 ? -1.784 9.315 -14.672 1.0 96.73 ? 56 VAL A N 1 O49373 UNP 56 V ATOM 462 C CA . VAL A 1 56 ? -2.844 8.683 -15.485 1.0 96.73 ? 56 VAL A CA 1 O49373 UNP 56 V ATOM 463 C C . VAL A 1 56 ? -2.821 9.258 -16.900 1.0 96.73 ? 56 VAL A C 1 O49373 UNP 56 V ATOM 464 C CB . VAL A 1 56 ? -4.242 8.901 -14.860 1.0 96.73 ? 56 VAL A CB 1 O49373 UNP 56 V ATOM 465 O O . VAL A 1 56 ? -2.647 8.522 -17.867 1.0 96.73 ? 56 VAL A O 1 O49373 UNP 56 V ATOM 466 C CG1 . VAL A 1 56 ? -5.389 8.346 -15.716 1.0 96.73 ? 56 VAL A CG1 1 O49373 UNP 56 V ATOM 467 C CG2 . VAL A 1 56 ? -4.384 8.266 -13.474 1.0 96.73 ? 56 VAL A CG2 1 O49373 UNP 56 V ATOM 468 N N . LYS A 1 57 ? -2.907 10.589 -17.017 1.0 95.25 ? 57 LYS A N 1 O49373 UNP 57 K ATOM 469 C CA . LYS A 1 57 ? -2.952 11.279 -18.310 1.0 95.25 ? 57 LYS A CA 1 O49373 UNP 57 K ATOM 470 C C . LYS A 1 57 ? -1.711 11.017 -19.166 1.0 95.25 ? 57 LYS A C 1 O49373 UNP 57 K ATOM 471 C CB . LYS A 1 57 ? -3.152 12.778 -18.054 1.0 95.25 ? 57 LYS A CB 1 O49373 UNP 57 K ATOM 472 O O . LYS A 1 57 ? -1.832 10.776 -20.366 1.0 95.25 ? 57 LYS A O 1 O49373 UNP 57 K ATOM 473 C CG . LYS A 1 57 ? -3.239 13.556 -19.372 1.0 95.25 ? 57 LYS A CG 1 O49373 UNP 57 K ATOM 474 C CD . LYS A 1 57 ? -3.514 15.037 -19.120 1.0 95.25 ? 57 LYS A CD 1 O49373 UNP 57 K ATOM 475 C CE . LYS A 1 57 ? -3.594 15.730 -20.482 1.0 95.25 ? 57 LYS A CE 1 O49373 UNP 57 K ATOM 476 N NZ . LYS A 1 57 ? -4.016 17.142 -20.346 1.0 95.25 ? 57 LYS A NZ 1 O49373 UNP 57 K ATOM 477 N N . ILE A 1 58 ? -0.518 11.117 -18.576 1.0 95.15 ? 58 ILE A N 1 O49373 UNP 58 I ATOM 478 C CA . ILE A 1 58 ? 0.736 10.891 -19.307 1.0 95.15 ? 58 ILE A CA 1 O49373 UNP 58 I ATOM 479 C C . ILE A 1 58 ? 0.820 9.451 -19.796 1.0 95.15 ? 58 ILE A C 1 O49373 UNP 58 I ATOM 480 C CB . ILE A 1 58 ? 1.963 11.264 -18.446 1.0 95.15 ? 58 ILE A CB 1 O49373 UNP 58 I ATOM 481 O O . ILE A 1 58 ? 1.151 9.236 -20.959 1.0 95.15 ? 58 ILE A O 1 O49373 UNP 58 I ATOM 482 C CG1 . ILE A 1 58 ? 2.113 12.797 -18.482 1.0 95.15 ? 58 ILE A CG1 1 O49373 UNP 58 I ATOM 483 C CG2 . ILE A 1 58 ? 3.261 10.589 -18.945 1.0 95.15 ? 58 ILE A CG2 1 O49373 UNP 58 I ATOM 484 C CD1 . ILE A 1 58 ? 3.335 13.307 -17.718 1.0 95.15 ? 58 ILE A CD1 1 O49373 UNP 58 I ATOM 485 N N . LEU A 1 59 ? 0.543 8.483 -18.926 1.0 97.04 ? 59 LEU A N 1 O49373 UNP 59 L ATOM 486 C CA . LEU A 1 59 ? 0.698 7.067 -19.244 1.0 97.04 ? 59 LEU A CA 1 O49373 UNP 59 L ATOM 487 C C . LEU A 1 59 ? -0.320 6.605 -20.283 1.0 97.04 ? 59 LEU A C 1 O49373 UNP 59 L ATOM 488 C CB . LEU A 1 59 ? 0.630 6.253 -17.951 1.0 97.04 ? 59 LEU A CB 1 O49373 UNP 59 L ATOM 489 O O . LEU A 1 59 ? 0.042 5.887 -21.204 1.0 97.04 ? 59 LEU A O 1 O49373 UNP 59 L ATOM 490 C CG . LEU A 1 59 ? 1.925 6.391 -17.128 1.0 97.04 ? 59 LEU A CG 1 O49373 UNP 59 L ATOM 491 C CD1 . LEU A 1 59 ? 1.662 5.983 -15.683 1.0 97.04 ? 59 LEU A CD1 1 O49373 UNP 59 L ATOM 492 C CD2 . LEU A 1 59 ? 3.047 5.510 -17.688 1.0 97.04 ? 59 LEU A CD2 1 O49373 UNP 59 L ATOM 493 N N . GLU A 1 60 ? -1.551 7.106 -20.222 1.0 94.95 ? 60 GLU A N 1 O49373 UNP 60 E ATOM 494 C CA . GLU A 1 60 ? -2.547 6.856 -21.264 1.0 94.95 ? 60 GLU A CA 1 O49373 UNP 60 E ATOM 495 C C . GLU A 1 60 ? -2.126 7.452 -22.617 1.0 94.95 ? 60 GLU A C 1 O49373 UNP 60 E ATOM 496 C CB . GLU A 1 60 ? -3.876 7.436 -20.775 1.0 94.95 ? 60 GLU A CB 1 O49373 UNP 60 E ATOM 497 O O . GLU A 1 60 ? -2.302 6.838 -23.663 1.0 94.95 ? 60 GLU A O 1 O49373 UNP 60 E ATOM 498 C CG . GLU A 1 60 ? -5.042 7.068 -21.693 1.0 94.95 ? 60 GLU A CG 1 O49373 UNP 60 E ATOM 499 C CD . GLU A 1 60 ? -6.387 7.486 -21.093 1.0 94.95 ? 60 GLU A CD 1 O49373 UNP 60 E ATOM 500 O OE1 . GLU A 1 60 ? -7.394 6.806 -21.393 1.0 94.95 ? 60 GLU A OE1 1 O49373 UNP 60 E ATOM 501 O OE2 . GLU A 1 60 ? -6.446 8.521 -20.394 1.0 94.95 ? 60 GLU A OE2 1 O49373 UNP 60 E ATOM 502 N N . THR A 1 61 ? -1.501 8.632 -22.612 1.0 94.00 ? 61 THR A N 1 O49373 UNP 61 T ATOM 503 C CA . THR A 1 61 ? -1.057 9.297 -23.848 1.0 94.00 ? 61 THR A CA 1 O49373 UNP 61 T ATOM 504 C C . THR A 1 61 ? 0.229 8.699 -24.437 1.0 94.00 ? 61 THR A C 1 O49373 UNP 61 T ATOM 505 C CB . THR A 1 61 ? -0.871 10.800 -23.598 1.0 94.00 ? 61 THR A CB 1 O49373 UNP 61 T ATOM 506 O O . THR A 1 61 ? 0.529 8.936 -25.606 1.0 94.00 ? 61 THR A O 1 O49373 UNP 61 T ATOM 507 C CG2 . THR A 1 61 ? -0.646 11.588 -24.879 1.0 94.00 ? 61 THR A CG2 1 O49373 UNP 61 T ATOM 508 O OG1 . THR A 1 61 ? -2.021 11.384 -23.024 1.0 94.00 ? 61 THR A OG1 1 O49373 UNP 61 T ATOM 509 N N . SER A 1 62 ? 1.000 7.963 -23.633 1.0 93.95 ? 62 SER A N 1 O49373 UNP 62 S ATOM 510 C CA . SER A 1 62 ? 2.301 7.375 -23.991 1.0 93.95 ? 62 SER A CA 1 O49373 UNP 62 S ATOM 511 C C . SER A 1 62 ? 2.244 5.861 -24.188 1.0 93.95 ? 62 SER A C 1 O49373 UNP 62 S ATOM 512 C CB . SER A 1 62 ? 3.371 7.750 -22.961 1.0 93.95 ? 62 SER A CB 1 O49373 UNP 62 S ATOM 513 O O . SER A 1 62 ? 3.277 5.203 -24.156 1.0 93.95 ? 62 SER A O 1 O49373 UNP 62 S ATOM 514 O OG . SER A 1 62 ? 2.983 7.399 -21.655 1.0 93.95 ? 62 SER A OG 1 O49373 UNP 62 S ATOM 515 N N . ASP A 1 63 ? 1.046 5.312 -24.390 1.0 93.95 ? 63 ASP A N 1 O49373 UNP 63 D ATOM 516 C CA . ASP A 1 63 ? 0.845 3.880 -24.617 1.0 93.95 ? 63 ASP A CA 1 O49373 UNP 63 D ATOM 517 C C . ASP A 1 63 ? 1.382 3.024 -23.450 1.0 93.95 ? 63 ASP A C 1 O49373 UNP 63 D ATOM 518 C CB . ASP A 1 63 ? 1.350 3.504 -26.029 1.0 93.95 ? 63 ASP A CB 1 O49373 UNP 63 D ATOM 519 O O . ASP A 1 63 ? 2.175 2.095 -23.592 1.0 93.95 ? 63 ASP A O 1 O49373 UNP 63 D ATOM 520 C CG . ASP A 1 63 ? 0.386 2.631 -26.837 1.0 93.95 ? 63 ASP A CG 1 O49373 UNP 63 D ATOM 521 O OD1 . ASP A 1 63 ? -0.718 2.323 -26.331 1.0 93.95 ? 63 ASP A OD1 1 O49373 UNP 63 D ATOM 522 O OD2 . ASP A 1 63 ? 0.738 2.356 -28.005 1.0 93.95 ? 63 ASP A OD2 1 O49373 UNP 63 D ATOM 523 N N . LEU A 1 64 ? 0.953 3.392 -22.235 1.0 97.83 ? 64 LEU A N 1 O49373 UNP 64 L ATOM 524 C CA . LEU A 1 64 ? 1.186 2.702 -20.960 1.0 97.83 ? 64 LEU A CA 1 O49373 UNP 64 L ATOM 525 C C . LEU A 1 64 ? 2.623 2.744 -20.414 1.0 97.83 ? 64 LEU A C 1 O49373 UNP 64 L ATOM 526 C CB . LEU A 1 64 ? 0.646 1.255 -21.031 1.0 97.83 ? 64 LEU A CB 1 O49373 UNP 64 L ATOM 527 O O . LEU A 1 64 ? 2.836 2.324 -19.272 1.0 97.83 ? 64 LEU A O 1 O49373 UNP 64 L ATOM 528 C CG . LEU A 1 64 ? -0.764 1.082 -21.624 1.0 97.83 ? 64 LEU A CG 1 O49373 UNP 64 L ATOM 529 C CD1 . LEU A 1 64 ? -1.133 -0.402 -21.615 1.0 97.83 ? 64 LEU A CD1 1 O49373 UNP 64 L ATOM 530 C CD2 . LEU A 1 64 ? -1.821 1.850 -20.825 1.0 97.83 ? 64 LEU A CD2 1 O49373 UNP 64 L ATOM 531 N N . THR A 1 65 ? 3.601 3.270 -21.158 1.0 97.97 ? 65 THR A N 1 O49373 UNP 65 T ATOM 532 C CA . THR A 1 65 ? 5.002 3.372 -20.714 1.0 97.97 ? 65 THR A CA 1 O49373 UNP 65 T ATOM 533 C C . THR A 1 65 ? 5.613 4.726 -21.071 1.0 97.97 ? 65 THR A C 1 O49373 UNP 65 T ATOM 534 C CB . THR A 1 65 ? 5.850 2.232 -21.297 1.0 97.97 ? 65 THR A CB 1 O49373 UNP 65 T ATOM 535 O O . THR A 1 65 ? 5.645 5.129 -22.226 1.0 97.97 ? 65 THR A O 1 O49373 UNP 65 T ATOM 536 C CG2 . THR A 1 65 ? 7.270 2.226 -20.733 1.0 97.97 ? 65 THR A CG2 1 O49373 UNP 65 T ATOM 537 O OG1 . THR A 1 65 ? 5.289 0.985 -20.958 1.0 97.97 ? 65 THR A OG1 1 O49373 UNP 65 T ATOM 538 N N . PHE A 1 66 ? 6.164 5.431 -20.078 1.0 96.68 ? 66 PHE A N 1 O49373 UNP 66 F ATOM 539 C CA . PHE A 1 66 ? 6.691 6.783 -20.244 1.0 96.68 ? 66 PHE A CA 1 O49373 UNP 66 F ATOM 540 C C . PHE A 1 66 ? 8.132 6.943 -19.722 1.0 96.68 ? 66 PHE A C 1 O49373 UNP 66 F ATOM 541 C CB . PHE A 1 66 ? 5.757 7.783 -19.557 1.0 96.68 ? 66 PHE A CB 1 O49373 UNP 66 F ATOM 542 O O . PHE A 1 66 ? 8.366 6.842 -18.513 1.0 96.68 ? 66 PHE A O 1 O49373 UNP 66 F ATOM 543 C CG . PHE A 1 66 ? 6.205 9.212 -19.770 1.0 96.68 ? 66 PHE A CG 1 O49373 UNP 66 F ATOM 544 C CD1 . PHE A 1 66 ? 6.742 9.950 -18.700 1.0 96.68 ? 66 PHE A CD1 1 O49373 UNP 66 F ATOM 545 C CD2 . PHE A 1 66 ? 6.161 9.772 -21.060 1.0 96.68 ? 66 PHE A CD2 1 O49373 UNP 66 F ATOM 546 C CE1 . PHE A 1 66 ? 7.234 11.247 -18.920 1.0 96.68 ? 66 PHE A CE1 1 O49373 UNP 66 F ATOM 547 C CE2 . PHE A 1 66 ? 6.680 11.057 -21.285 1.0 96.68 ? 66 PHE A CE2 1 O49373 UNP 66 F ATOM 548 C CZ . PHE A 1 66 ? 7.217 11.790 -20.215 1.0 96.68 ? 66 PHE A CZ 1 O49373 UNP 66 F ATOM 549 N N . PRO A 1 67 ? 9.114 7.270 -20.585 1.0 95.24 ? 67 PRO A N 1 O49373 UNP 67 P ATOM 550 C CA . PRO A 1 67 ? 10.472 7.589 -20.156 1.0 95.24 ? 67 PRO A CA 1 O49373 UNP 67 P ATOM 551 C C . PRO A 1 67 ? 10.574 9.041 -19.657 1.0 95.24 ? 67 PRO A C 1 O49373 UNP 67 P ATOM 552 C CB . PRO A 1 67 ? 11.343 7.304 -21.382 1.0 95.24 ? 67 PRO A CB 1 O49373 UNP 67 P ATOM 553 O O . PRO A 1 67 ? 10.711 9.986 -20.437 1.0 95.24 ? 67 PRO A O 1 O49373 UNP 67 P ATOM 554 C CG . PRO A 1 67 ? 10.416 7.607 -22.561 1.0 95.24 ? 67 PRO A CG 1 O49373 UNP 67 P ATOM 555 C CD . PRO A 1 67 ? 9.034 7.217 -22.041 1.0 95.24 ? 67 PRO A CD 1 O49373 UNP 67 P ATOM 556 N N . PHE A 1 68 ? 10.574 9.226 -18.338 1.0 94.65 ? 68 PHE A N 1 O49373 UNP 68 F ATOM 557 C CA . PHE A 1 68 ? 10.833 10.516 -17.708 1.0 94.65 ? 68 PHE A CA 1 O49373 UNP 68 F ATOM 558 C C . PHE A 1 68 ? 12.334 10.840 -17.695 1.0 94.65 ? 68 PHE A C 1 O49373 UNP 68 F ATOM 559 C CB . PHE A 1 68 ? 10.242 10.551 -16.294 1.0 94.65 ? 68 PHE A CB 1 O49373 UNP 68 F ATOM 560 O O . PHE A 1 68 ? 13.171 10.035 -17.276 1.0 94.65 ? 68 PHE A O 1 O49373 UNP 68 F ATOM 561 C CG . PHE A 1 68 ? 10.555 11.842 -15.562 1.0 94.65 ? 68 PHE A CG 1 O49373 UNP 68 F ATOM 562 C CD1 . PHE A 1 68 ? 11.647 11.902 -14.675 1.0 94.65 ? 68 PHE A CD1 1 O49373 UNP 68 F ATOM 563 C CD2 . PHE A 1 68 ? 9.800 13.001 -15.818 1.0 94.65 ? 68 PHE A CD2 1 O49373 UNP 68 F ATOM 564 C CE1 . PHE A 1 68 ? 11.998 13.119 -14.069 1.0 94.65 ? 68 PHE A CE1 1 O49373 UNP 68 F ATOM 565 C CE2 . PHE A 1 68 ? 10.147 14.218 -15.206 1.0 94.65 ? 68 PHE A CE2 1 O49373 UNP 68 F ATOM 566 C CZ . PHE A 1 68 ? 11.260 14.281 -14.351 1.0 94.65 ? 68 PHE A CZ 1 O49373 UNP 68 F ATOM 567 N N . LYS A 1 69 ? 12.680 12.060 -18.117 1.0 92.45 ? 69 LYS A N 1 O49373 UNP 69 K ATOM 568 C CA . LYS A 1 69 ? 14.057 12.570 -18.113 1.0 92.45 ? 69 LYS A CA 1 O49373 UNP 69 K ATOM 569 C C . LYS A 1 69 ? 14.201 13.703 -17.099 1.0 92.45 ? 69 LYS A C 1 O49373 UNP 69 K ATOM 570 C CB . LYS A 1 69 ? 14.470 12.949 -19.550 1.0 92.45 ? 69 LYS A CB 1 O49373 UNP 69 K ATOM 571 O O . LYS A 1 69 ? 13.664 14.790 -17.307 1.0 92.45 ? 69 LYS A O 1 O49373 UNP 69 K ATOM 572 C CG . LYS A 1 69 ? 14.453 11.768 -20.546 1.0 92.45 ? 69 LYS A CG 1 O49373 UNP 69 K ATOM 573 C CD . LYS A 1 69 ? 15.415 10.646 -20.126 1.0 92.45 ? 69 LYS A CD 1 O49373 UNP 69 K ATOM 574 C CE . LYS A 1 69 ? 15.494 9.488 -21.124 1.0 92.45 ? 69 LYS A CE 1 O49373 UNP 69 K ATOM 575 N NZ . LYS A 1 69 ? 16.354 8.406 -20.572 1.0 92.45 ? 69 LYS A NZ 1 O49373 UNP 69 K ATOM 576 N N . GLY A 1 70 ? 14.930 13.458 -16.014 1.0 90.46 ? 70 GLY A N 1 O49373 UNP 70 G ATOM 577 C CA . GLY A 1 70 ? 15.264 14.470 -15.005 1.0 90.46 ? 70 GLY A CA 1 O49373 UNP 70 G ATOM 578 C C . GLY A 1 70 ? 16.520 15.256 -15.390 1.0 90.46 ? 70 GLY A C 1 O49373 UNP 70 G ATOM 579 O O . GLY A 1 70 ? 17.146 14.910 -16.388 1.0 90.46 ? 70 GLY A O 1 O49373 UNP 70 G ATOM 580 N N . PRO A 1 71 ? 16.916 16.314 -14.660 1.0 89.19 ? 71 PRO A N 1 O49373 UNP 71 P ATOM 581 C CA . PRO A 1 71 ? 18.027 17.178 -15.061 1.0 89.19 ? 71 PRO A CA 1 O49373 UNP 71 P ATOM 582 C C . PRO A 1 71 ? 19.328 16.393 -15.266 1.0 89.19 ? 71 PRO A C 1 O49373 UNP 71 P ATOM 583 C CB . PRO A 1 71 ? 18.170 18.236 -13.964 1.0 89.19 ? 71 PRO A CB 1 O49373 UNP 71 P ATOM 584 O O . PRO A 1 71 ? 19.571 15.384 -14.597 1.0 89.19 ? 71 PRO A O 1 O49373 UNP 71 P ATOM 585 C CG . PRO A 1 71 ? 16.817 18.215 -13.260 1.0 89.19 ? 71 PRO A CG 1 O49373 UNP 71 P ATOM 586 C CD . PRO A 1 71 ? 16.367 16.761 -13.395 1.0 89.19 ? 71 PRO A CD 1 O49373 UNP 71 P ATOM 587 N N . ARG A 1 72 ? 20.179 16.849 -16.192 1.0 82.76 ? 72 ARG A N 1 O49373 UNP 72 R ATOM 588 C CA . ARG A 1 72 ? 21.437 16.149 -16.508 1.0 82.76 ? 72 ARG A CA 1 O49373 UNP 72 R ATOM 589 C C . ARG A 1 72 ? 22.284 15.934 -15.245 1.0 82.76 ? 72 ARG A C 1 O49373 UNP 72 R ATOM 590 C CB . ARG A 1 72 ? 22.244 16.907 -17.572 1.0 82.76 ? 72 ARG A CB 1 O49373 UNP 72 R ATOM 591 O O . ARG A 1 72 ? 22.339 16.804 -14.384 1.0 82.76 ? 72 ARG A O 1 O49373 UNP 72 R ATOM 592 C CG . ARG A 1 72 ? 21.617 16.820 -18.970 1.0 82.76 ? 72 ARG A CG 1 O49373 UNP 72 R ATOM 593 C CD . ARG A 1 72 ? 22.536 17.512 -19.985 1.0 82.76 ? 72 ARG A CD 1 O49373 UNP 72 R ATOM 594 N NE . ARG A 1 72 ? 22.050 17.364 -21.372 1.0 82.76 ? 72 ARG A NE 1 O49373 UNP 72 R ATOM 595 N NH1 . ARG A 1 72 ? 22.979 19.288 -22.230 1.0 82.76 ? 72 ARG A NH1 1 O49373 UNP 72 R ATOM 596 N NH2 . ARG A 1 72 ? 21.833 17.935 -23.573 1.0 82.76 ? 72 ARG A NH2 1 O49373 UNP 72 R ATOM 597 C CZ . ARG A 1 72 ? 22.281 18.197 -22.376 1.0 82.76 ? 72 ARG A CZ 1 O49373 UNP 72 R ATOM 598 N N . PHE A 1 73 ? 22.924 14.768 -15.158 1.0 80.92 ? 73 PHE A N 1 O49373 UNP 73 F ATOM 599 C CA . PHE A 1 73 ? 23.830 14.370 -14.066 1.0 80.92 ? 73 PHE A CA 1 O49373 UNP 73 F ATOM 600 C C . PHE A 1 73 ? 23.207 14.285 -12.659 1.0 80.92 ? 73 PHE A C 1 O49373 UNP 73 F ATOM 601 C CB . PHE A 1 73 ? 25.105 15.227 -14.101 1.0 80.92 ? 73 PHE A CB 1 O49373 UNP 73 F ATOM 602 O O . PHE A 1 73 ? 23.927 14.167 -11.677 1.0 80.92 ? 73 PHE A O 1 O49373 UNP 73 F ATOM 603 C CG . PHE A 1 73 ? 25.716 15.364 -15.482 1.0 80.92 ? 73 PHE A CG 1 O49373 UNP 73 F ATOM 604 C CD1 . PHE A 1 73 ? 26.302 14.244 -16.101 1.0 80.92 ? 73 PHE A CD1 1 O49373 UNP 73 F ATOM 605 C CD2 . PHE A 1 73 ? 25.695 16.603 -16.148 1.0 80.92 ? 73 PHE A CD2 1 O49373 UNP 73 F ATOM 606 C CE1 . PHE A 1 73 ? 26.870 14.365 -17.381 1.0 80.92 ? 73 PHE A CE1 1 O49373 UNP 73 F ATOM 607 C CE2 . PHE A 1 73 ? 26.267 16.725 -17.427 1.0 80.92 ? 73 PHE A CE2 1 O49373 UNP 73 F ATOM 608 C CZ . PHE A 1 73 ? 26.856 15.606 -18.042 1.0 80.92 ? 73 PHE A CZ 1 O49373 UNP 73 F ATOM 609 N N . THR A 1 74 ? 21.874 14.291 -12.537 1.0 86.13 ? 74 THR A N 1 O49373 UNP 74 T ATOM 610 C CA . THR A 1 74 ? 21.193 14.156 -11.230 1.0 86.13 ? 74 THR A CA 1 O49373 UNP 74 T ATOM 611 C C . THR A 1 74 ? 20.742 12.732 -10.897 1.0 86.13 ? 74 THR A C 1 O49373 UNP 74 T ATOM 612 C CB . THR A 1 74 ? 19.984 15.090 -11.127 1.0 86.13 ? 74 THR A CB 1 O49373 UNP 74 T ATOM 613 O O . THR A 1 74 ? 20.253 12.493 -9.793 1.0 86.13 ? 74 THR A O 1 O49373 UNP 74 T ATOM 614 C CG2 . THR A 1 74 ? 20.359 16.560 -11.294 1.0 86.13 ? 74 THR A CG2 1 O49373 UNP 74 T ATOM 615 O OG1 . THR A 1 74 ? 19.019 14.742 -12.095 1.0 86.13 ? 74 THR A OG1 1 O49373 UNP 74 T ATOM 616 N N . GLY A 1 75 ? 20.845 11.794 -11.848 1.0 86.17 ? 75 GLY A N 1 O49373 UNP 75 G ATOM 617 C CA . GLY A 1 75 ? 20.328 10.426 -11.694 1.0 86.17 ? 75 GLY A CA 1 O49373 UNP 75 G ATOM 618 C C . GLY A 1 75 ? 18.799 10.352 -11.566 1.0 86.17 ? 75 GLY A C 1 O49373 UNP 75 G ATOM 619 O O . GLY A 1 75 ? 18.265 9.384 -11.033 1.0 86.17 ? 75 GLY A O 1 O49373 UNP 75 G ATOM 620 N N . MET A 1 76 ? 18.072 11.387 -11.997 1.0 90.98 ? 76 MET A N 1 O49373 UNP 76 M ATOM 621 C CA . MET A 1 76 ? 16.608 11.475 -11.887 1.0 90.98 ? 76 MET A CA 1 O49373 UNP 76 M ATOM 622 C C . MET A 1 76 ? 15.857 10.936 -13.115 1.0 90.98 ? 76 MET A C 1 O49373 UNP 76 M ATOM 623 C CB . MET A 1 76 ? 16.203 12.924 -11.597 1.0 90.98 ? 76 MET A CB 1 O49373 UNP 76 M ATOM 624 O O . MET A 1 76 ? 14.651 11.140 -13.225 1.0 90.98 ? 76 MET A O 1 O49373 UNP 76 M ATOM 625 C CG . MET A 1 76 ? 16.640 13.425 -10.221 1.0 90.98 ? 76 MET A CG 1 O49373 UNP 76 M ATOM 626 S SD . MET A 1 76 ? 16.086 15.121 -9.899 1.0 90.98 ? 76 MET A SD 1 O49373 UNP 76 M ATOM 627 C CE . MET A 1 76 ? 14.323 14.830 -9.583 1.0 90.98 ? 76 MET A CE 1 O49373 UNP 76 M ATOM 628 N N . ASP A 1 77 ? 16.544 10.282 -14.052 1.0 93.12 ? 77 ASP A N 1 O49373 UNP 77 D ATOM 629 C CA . ASP A 1 77 ? 15.879 9.590 -15.158 1.0 93.12 ? 77 ASP A CA 1 O49373 UNP 77 D ATOM 630 C C . ASP A 1 77 ? 15.116 8.372 -14.607 1.0 93.12 ? 77 ASP A C 1 O49373 UNP 77 D ATOM 631 C CB . ASP A 1 77 ? 16.890 9.211 -16.260 1.0 93.12 ? 77 ASP A CB 1 O49373 UNP 77 D ATOM 632 O O . ASP A 1 77 ? 15.631 7.630 -13.767 1.0 93.12 ? 77 ASP A O 1 O49373 UNP 77 D ATOM 633 C CG . ASP A 1 77 ? 17.346 10.390 -17.143 1.0 93.12 ? 77 ASP A CG 1 O49373 UNP 77 D ATOM 634 O OD1 . ASP A 1 77 ? 16.996 11.560 -16.861 1.0 93.12 ? 77 ASP A OD1 1 O49373 UNP 77 D ATOM 635 O OD2 . ASP A 1 77 ? 17.990 10.150 -18.196 1.0 93.12 ? 77 ASP A OD2 1 O49373 UNP 77 D ATOM 636 N N . MET A 1 78 ? 13.873 8.189 -15.054 1.0 95.40 ? 78 MET A N 1 O49373 UNP 78 M ATOM 637 C CA . MET A 1 78 ? 12.988 7.113 -14.602 1.0 95.40 ? 78 MET A CA 1 O49373 UNP 78 M ATOM 638 C C . MET A 1 78 ? 12.156 6.593 -15.773 1.0 95.40 ? 78 MET A C 1 O49373 UNP 78 M ATOM 639 C CB . MET A 1 78 ? 12.043 7.591 -13.482 1.0 95.40 ? 78 MET A CB 1 O49373 UNP 78 M ATOM 640 O O . MET A 1 78 ? 11.757 7.364 -16.642 1.0 95.40 ? 78 MET A O 1 O49373 UNP 78 M ATOM 641 C CG . MET A 1 78 ? 12.752 8.238 -12.288 1.0 95.40 ? 78 MET A CG 1 O49373 UNP 78 M ATOM 642 S SD . MET A 1 78 ? 11.630 8.804 -10.984 1.0 95.40 ? 78 MET A SD 1 O49373 UNP 78 M ATOM 643 C CE . MET A 1 78 ? 12.339 10.442 -10.662 1.0 95.40 ? 78 MET A CE 1 O49373 UNP 78 M ATOM 644 N N . LEU A 1 79 ? 11.841 5.303 -15.779 1.0 97.51 ? 79 LEU A N 1 O49373 UNP 79 L ATOM 645 C CA . LEU A 1 79 ? 10.835 4.724 -16.663 1.0 97.51 ? 79 LEU A CA 1 O49373 UNP 79 L ATOM 646 C C . LEU A 1 79 ? 9.558 4.478 -15.861 1.0 97.51 ? 79 LEU A C 1 O49373 UNP 79 L ATOM 647 C CB . LEU A 1 79 ? 11.391 3.435 -17.286 1.0 97.51 ? 79 LEU A CB 1 O49373 UNP 79 L ATOM 648 O O . LEU A 1 79 ? 9.571 3.705 -14.907 1.0 97.51 ? 79 LEU A O 1 O49373 UNP 79 L ATOM 649 C CG . LEU A 1 79 ? 10.473 2.871 -18.383 1.0 97.51 ? 79 LEU A CG 1 O49373 UNP 79 L ATOM 650 C CD1 . LEU A 1 79 ? 10.512 3.734 -19.646 1.0 97.51 ? 79 LEU A CD1 1 O49373 UNP 79 L ATOM 651 C CD2 . LEU A 1 79 ? 10.926 1.472 -18.765 1.0 97.51 ? 79 LEU A CD2 1 O49373 UNP 79 L ATOM 652 N N . LEU A 1 80 ? 8.467 5.141 -16.225 1.0 98.02 ? 80 LEU A N 1 O49373 UNP 80 L ATOM 653 C CA . LEU A 1 80 ? 7.156 4.926 -15.620 1.0 98.02 ? 80 LEU A CA 1 O49373 UNP 80 L ATOM 654 C C . LEU A 1 80 ? 6.396 3.903 -16.466 1.0 98.02 ? 80 LEU A C 1 O49373 UNP 80 L ATOM 655 C CB . LEU A 1 80 ? 6.387 6.252 -15.499 1.0 98.02 ? 80 LEU A CB 1 O49373 UNP 80 L ATOM 656 O O . LEU A 1 80 ? 6.397 4.017 -17.687 1.0 98.02 ? 80 LEU A O 1 O49373 UNP 80 L ATOM 657 C CG . LEU A 1 80 ? 6.845 7.185 -14.364 1.0 98.02 ? 80 LEU A CG 1 O49373 UNP 80 L ATOM 658 C CD1 . LEU A 1 80 ? 8.276 7.710 -14.524 1.0 98.02 ? 80 LEU A CD1 1 O49373 UNP 80 L ATOM 659 C CD2 . LEU A 1 80 ? 5.909 8.393 -14.298 1.0 98.02 ? 80 LEU A CD2 1 O49373 UNP 80 L ATOM 660 N N . THR A 1 81 ? 5.743 2.920 -15.849 1.0 98.48 ? 81 THR A N 1 O49373 UNP 81 T ATOM 661 C CA . THR A 1 81 ? 4.966 1.907 -16.580 1.0 98.48 ? 81 THR A CA 1 O49373 UNP 81 T ATOM 662 C C . THR A 1 81 ? 3.687 1.522 -15.848 1.0 98.48 ? 81 THR A C 1 O49373 UNP 81 T ATOM 663 C CB . THR A 1 81 ? 5.820 0.670 -16.921 1.0 98.48 ? 81 THR A CB 1 O49373 UNP 81 T ATOM 664 O O . THR A 1 81 ? 3.649 1.422 -14.619 1.0 98.48 ? 81 THR A O 1 O49373 UNP 81 T ATOM 665 C CG2 . THR A 1 81 ? 6.294 -0.125 -15.703 1.0 98.48 ? 81 THR A CG2 1 O49373 UNP 81 T ATOM 666 O OG1 . THR A 1 81 ? 5.118 -0.238 -17.741 1.0 98.48 ? 81 THR A OG1 1 O49373 UNP 81 T ATOM 667 N N . VAL A 1 82 ? 2.647 1.271 -16.637 1.0 98.44 ? 82 VAL A N 1 O49373 UNP 82 V ATOM 668 C CA . VAL A 1 82 ? 1.376 0.640 -16.251 1.0 98.44 ? 82 VAL A CA 1 O49373 UNP 82 V ATOM 669 C C . VAL A 1 82 ? 0.984 -0.475 -17.222 1.0 98.44 ? 82 VAL A C 1 O49373 UNP 82 V ATOM 670 C CB . VAL A 1 82 ? 0.245 1.669 -16.100 1.0 98.44 ? 82 VAL A CB 1 O49373 UNP 82 V ATOM 671 O O . VAL A 1 82 ? -0.119 -1.000 -17.139 1.0 98.44 ? 82 VAL A O 1 O49373 UNP 82 V ATOM 672 C CG1 . VAL A 1 82 ? 0.530 2.571 -14.901 1.0 98.44 ? 82 VAL A CG1 1 O49373 UNP 82 V ATOM 673 C CG2 . VAL A 1 82 ? 0.056 2.528 -17.349 1.0 98.44 ? 82 VAL A CG2 1 O49373 UNP 82 V ATOM 674 N N . ASP A 1 83 ? 1.887 -0.852 -18.130 1.0 98.31 ? 83 ASP A N 1 O49373 UNP 83 D ATOM 675 C CA . ASP A 1 83 ? 1.712 -1.982 -19.039 1.0 98.31 ? 83 ASP A CA 1 O49373 UNP 83 D ATOM 676 C C . ASP A 1 83 ? 1.754 -3.320 -18.261 1.0 98.31 ? 83 ASP A C 1 O49373 UNP 83 D ATOM 677 C CB . ASP A 1 83 ? 2.799 -1.901 -20.117 1.0 98.31 ? 83 ASP A CB 1 O49373 UNP 83 D ATOM 678 O O . ASP A 1 83 ? 2.795 -3.652 -17.674 1.0 98.31 ? 83 ASP A O 1 O49373 UNP 83 D ATOM 679 C CG . ASP A 1 83 ? 2.737 -3.017 -21.164 1.0 98.31 ? 83 ASP A CG 1 O49373 UNP 83 D ATOM 680 O OD1 . ASP A 1 83 ? 2.066 -4.044 -20.910 1.0 98.31 ? 83 ASP A OD1 1 O49373 UNP 83 D ATOM 681 O OD2 . ASP A 1 83 ? 3.461 -2.874 -22.165 1.0 98.31 ? 83 ASP A OD2 1 O49373 UNP 83 D ATOM 682 N N . PRO A 1 84 ? 0.657 -4.108 -18.261 1.0 98.23 ? 84 PRO A N 1 O49373 UNP 84 P ATOM 683 C CA . PRO A 1 84 ? 0.593 -5.431 -17.641 1.0 98.23 ? 84 PRO A CA 1 O49373 UNP 84 P ATOM 684 C C . PRO A 1 84 ? 1.723 -6.385 -18.058 1.0 98.23 ? 84 PRO A C 1 O49373 UNP 84 P ATOM 685 C CB . PRO A 1 84 ? -0.771 -5.984 -18.077 1.0 98.23 ? 84 PRO A CB 1 O49373 UNP 84 P ATOM 686 O O . PRO A 1 84 ? 2.216 -7.135 -17.215 1.0 98.23 ? 84 PRO A O 1 O49373 UNP 84 P ATOM 687 C CG . PRO A 1 84 ? -1.632 -4.739 -18.212 1.0 98.23 ? 84 PRO A CG 1 O49373 UNP 84 P ATOM 688 C CD . PRO A 1 84 ? -0.641 -3.770 -18.837 1.0 98.23 ? 84 PRO A CD 1 O49373 UNP 84 P ATOM 689 N N . ALA A 1 85 ? 2.164 -6.351 -19.321 1.0 98.23 ? 85 ALA A N 1 O49373 UNP 85 A ATOM 690 C CA . ALA A 1 85 ? 3.224 -7.219 -19.830 1.0 98.23 ? 85 ALA A CA 1 O49373 UNP 85 A ATOM 691 C C . ALA A 1 85 ? 4.588 -6.829 -19.246 1.0 98.23 ? 85 ALA A C 1 O49373 UNP 85 A ATOM 692 C CB . ALA A 1 85 ? 3.223 -7.163 -21.363 1.0 98.23 ? 85 ALA A CB 1 O49373 UNP 85 A ATOM 693 O O . ALA A 1 85 ? 5.305 -7.684 -18.720 1.0 98.23 ? 85 ALA A O 1 O49373 UNP 85 A ATOM 694 N N . ASN A 1 86 ? 4.914 -5.531 -19.243 1.0 98.53 ? 86 ASN A N 1 O49373 UNP 86 N ATOM 695 C CA . ASN A 1 86 ? 6.117 -5.023 -18.578 1.0 98.53 ? 86 ASN A CA 1 O49373 UNP 86 N ATOM 696 C C . ASN A 1 86 ? 6.105 -5.356 -17.080 1.0 98.53 ? 86 ASN A C 1 O49373 UNP 86 N ATOM 697 C CB . ASN A 1 86 ? 6.223 -3.499 -18.748 1.0 98.53 ? 86 ASN A CB 1 O49373 UNP 86 N ATOM 698 O O . ASN A 1 86 ? 7.113 -5.800 -16.532 1.0 98.53 ? 86 ASN A O 1 O49373 UNP 86 N ATOM 699 C CG . ASN A 1 86 ? 6.503 -3.003 -20.154 1.0 98.53 ? 86 ASN A CG 1 O49373 UNP 86 N ATOM 700 N ND2 . ASN A 1 86 ? 6.352 -1.716 -20.343 1.0 98.53 ? 86 ASN A ND2 1 O49373 UNP 86 N ATOM 701 O OD1 . ASN A 1 86 ? 6.938 -3.711 -21.050 1.0 98.53 ? 86 ASN A OD1 1 O49373 UNP 86 N ATOM 702 N N . ILE A 1 87 ? 4.966 -5.159 -16.409 1.0 98.49 ? 87 ILE A N 1 O49373 UNP 87 I ATOM 703 C CA . ILE A 1 87 ? 4.817 -5.448 -14.979 1.0 98.49 ? 87 ILE A CA 1 O49373 UNP 87 I ATOM 704 C C . ILE A 1 87 ? 5.021 -6.938 -14.710 1.0 98.49 ? 87 ILE A C 1 O49373 UNP 87 I ATOM 705 C CB . ILE A 1 87 ? 3.443 -4.967 -14.472 1.0 98.49 ? 87 ILE A CB 1 O49373 UNP 87 I ATOM 706 O O . ILE A 1 87 ? 5.769 -7.287 -13.797 1.0 98.49 ? 87 ILE A O 1 O49373 UNP 87 I ATOM 707 C CG1 . ILE A 1 87 ? 3.389 -3.423 -14.481 1.0 98.49 ? 87 ILE A CG1 1 O49373 UNP 87 I ATOM 708 C CG2 . ILE A 1 87 ? 3.157 -5.488 -13.050 1.0 98.49 ? 87 ILE A CG2 1 O49373 UNP 87 I ATOM 709 C CD1 . ILE A 1 87 ? 1.973 -2.867 -14.301 1.0 98.49 ? 87 ILE A CD1 1 O49373 UNP 87 I ATOM 710 N N . HIS A 1 88 ? 4.387 -7.820 -15.486 1.0 98.35 ? 88 HIS A N 1 O49373 UNP 88 H ATOM 711 C CA . HIS A 1 88 ? 4.568 -9.263 -15.356 1.0 98.35 ? 88 HIS A CA 1 O49373 UNP 88 H ATOM 712 C C . HIS A 1 88 ? 6.041 -9.658 -15.531 1.0 98.35 ? 88 HIS A C 1 O49373 UNP 88 H ATOM 713 C CB . HIS A 1 88 ? 3.674 -9.983 -16.370 1.0 98.35 ? 88 HIS A CB 1 O49373 UNP 88 H ATOM 714 O O . HIS A 1 88 ? 6.565 -10.425 -14.718 1.0 98.35 ? 88 HIS A O 1 O49373 UNP 88 H ATOM 715 C CG . HIS A 1 88 ? 3.834 -11.479 -16.313 1.0 98.35 ? 88 HIS A CG 1 O49373 UNP 88 H ATOM 716 C CD2 . HIS A 1 88 ? 3.505 -12.300 -15.269 1.0 98.35 ? 88 HIS A CD2 1 O49373 UNP 88 H ATOM 717 N ND1 . HIS A 1 88 ? 4.415 -12.269 -17.278 1.0 98.35 ? 88 HIS A ND1 1 O49373 UNP 88 H ATOM 718 C CE1 . HIS A 1 88 ? 4.421 -13.535 -16.831 1.0 98.35 ? 88 HIS A CE1 1 O49373 UNP 88 H ATOM 719 N NE2 . HIS A 1 88 ? 3.888 -13.601 -15.600 1.0 98.35 ? 88 HIS A NE2 1 O49373 UNP 88 H ATOM 720 N N . HIS A 1 89 ? 6.727 -9.061 -16.512 1.0 98.40 ? 89 HIS A N 1 O49373 UNP 89 H ATOM 721 C CA . HIS A 1 89 ? 8.156 -9.271 -16.744 1.0 98.40 ? 89 HIS A CA 1 O49373 UNP 89 H ATOM 722 C C . HIS A 1 89 ? 9.018 -8.875 -15.547 1.0 98.40 ? 89 HIS A C 1 O49373 UNP 89 H ATOM 723 C CB . HIS A 1 89 ? 8.592 -8.569 -18.032 1.0 98.40 ? 89 HIS A CB 1 O49373 UNP 89 H ATOM 724 O O . HIS A 1 89 ? 9.777 -9.686 -15.016 1.0 98.40 ? 89 HIS A O 1 O49373 UNP 89 H ATOM 725 C CG . HIS A 1 89 ? 10.026 -8.855 -18.392 1.0 98.40 ? 89 HIS A CG 1 O49373 UNP 89 H ATOM 726 C CD2 . HIS A 1 89 ? 11.066 -7.977 -18.300 1.0 98.40 ? 89 HIS A CD2 1 O49373 UNP 89 H ATOM 727 N ND1 . HIS A 1 89 ? 10.493 -10.062 -18.912 1.0 98.40 ? 89 HIS A ND1 1 O49373 UNP 89 H ATOM 728 C CE1 . HIS A 1 89 ? 11.796 -9.863 -19.172 1.0 98.40 ? 89 HIS A CE1 1 O49373 UNP 89 H ATOM 729 N NE2 . HIS A 1 89 ? 12.170 -8.628 -18.798 1.0 98.40 ? 89 HIS A NE2 1 O49373 UNP 89 H ATOM 730 N N . ILE A 1 90 ? 8.836 -7.647 -15.065 1.0 98.35 ? 90 ILE A N 1 O49373 UNP 90 I ATOM 731 C CA . ILE A 1 90 ? 9.615 -7.069 -13.965 1.0 98.35 ? 90 ILE A CA 1 O49373 UNP 90 I ATOM 732 C C . ILE A 1 90 ? 9.352 -7.794 -12.639 1.0 98.35 ? 90 ILE A C 1 O49373 UNP 90 I ATOM 733 C CB . ILE A 1 90 ? 9.282 -5.562 -13.867 1.0 98.35 ? 90 ILE A CB 1 O49373 UNP 90 I ATOM 734 O O . ILE A 1 90 ? 10.258 -8.007 -11.833 1.0 98.35 ? 90 ILE A O 1 O49373 UNP 90 I ATOM 735 C CG1 . ILE A 1 90 ? 9.827 -4.803 -15.100 1.0 98.35 ? 90 ILE A CG1 1 O49373 UNP 90 I ATOM 736 C CG2 . ILE A 1 90 ? 9.843 -4.927 -12.579 1.0 98.35 ? 90 ILE A CG2 1 O49373 UNP 90 I ATOM 737 C CD1 . ILE A 1 90 ? 9.152 -3.442 -15.307 1.0 98.35 ? 90 ILE A CD1 1 O49373 UNP 90 I ATOM 738 N N . MET A 1 91 ? 8.093 -8.132 -12.373 1.0 97.56 ? 91 MET A N 1 O49373 UNP 91 M ATOM 739 C CA . MET A 1 91 ? 7.657 -8.605 -11.060 1.0 97.56 ? 91 MET A CA 1 O49373 UNP 91 M ATOM 740 C C . MET A 1 91 ? 7.659 -10.125 -10.930 1.0 97.56 ? 91 MET A C 1 O49373 UNP 91 M ATOM 741 C CB . MET A 1 91 ? 6.267 -8.036 -10.751 1.0 97.56 ? 91 MET A CB 1 O49373 UNP 91 M ATOM 742 O O . MET A 1 91 ? 7.682 -10.620 -9.802 1.0 97.56 ? 91 MET A O 1 O49373 UNP 91 M ATOM 743 C CG . MET A 1 91 ? 6.277 -6.502 -10.636 1.0 97.56 ? 91 MET A CG 1 O49373 UNP 91 M ATOM 744 S SD . MET A 1 91 ? 7.323 -5.811 -9.316 1.0 97.56 ? 91 MET A SD 1 O49373 UNP 91 M ATOM 745 C CE . MET A 1 91 ? 6.662 -6.760 -7.929 1.0 97.56 ? 91 MET A CE 1 O49373 UNP 91 M ATOM 746 N N . SER A 1 92 ? 7.620 -10.853 -12.049 1.0 96.54 ? 92 SER A N 1 O49373 UNP 92 S ATOM 747 C CA . SER A 1 92 ? 7.466 -12.310 -12.061 1.0 96.54 ? 92 SER A CA 1 O49373 UNP 92 S ATOM 748 C C . SER A 1 92 ? 8.493 -12.992 -12.965 1.0 96.54 ? 92 SER A C 1 O49373 UNP 92 S ATOM 749 C CB . SER A 1 92 ? 6.026 -12.723 -12.402 1.0 96.54 ? 92 SER A CB 1 O49373 UNP 92 S ATOM 750 O O . SER A 1 92 ? 9.418 -13.605 -12.434 1.0 96.54 ? 92 SER A O 1 O49373 UNP 92 S ATOM 751 O OG . SER A 1 92 ? 5.106 -12.012 -11.589 1.0 96.54 ? 92 SER A OG 1 O49373 UNP 92 S ATOM 752 N N . SER A 1 93 ? 8.381 -12.893 -14.296 1.0 97.17 ? 93 SER A N 1 O49373 UNP 93 S ATOM 753 C CA . SER A 1 93 ? 9.149 -13.776 -15.194 1.0 97.17 ? 93 SER A CA 1 O49373 UNP 93 S ATOM 754 C C . SER A 1 93 ? 10.654 -13.502 -15.215 1.0 97.17 ? 93 SER A C 1 O49373 UNP 93 S ATOM 755 C CB . SER A 1 93 ? 8.579 -13.786 -16.615 1.0 97.17 ? 93 SER A CB 1 O49373 UNP 93 S ATOM 756 O O . SER A 1 93 ? 11.423 -14.451 -15.322 1.0 97.17 ? 93 SER A O 1 O49373 UNP 93 S ATOM 757 O OG . SER A 1 93 ? 8.627 -12.509 -17.198 1.0 97.17 ? 93 SER A OG 1 O49373 UNP 93 S ATOM 758 N N . ASN A 1 94 ? 11.093 -12.251 -15.042 1.0 97.33 ? 94 ASN A N 1 O49373 UNP 94 N ATOM 759 C CA . ASN A 1 94 ? 12.508 -11.890 -14.893 1.0 97.33 ? 94 ASN A CA 1 O49373 UNP 94 N ATOM 760 C C . ASN A 1 94 ? 12.813 -11.280 -13.510 1.0 97.33 ? 94 ASN A C 1 O49373 UNP 94 N ATOM 761 C CB . ASN A 1 94 ? 12.960 -11.024 -16.085 1.0 97.33 ? 94 ASN A CB 1 O49373 UNP 94 N ATOM 762 O O . ASN A 1 94 ? 13.698 -10.438 -13.357 1.0 97.33 ? 94 ASN A O 1 O49373 UNP 94 N ATOM 763 C CG . ASN A 1 94 ? 14.477 -10.977 -16.225 1.0 97.33 ? 94 ASN A CG 1 O49373 UNP 94 N ATOM 764 N ND2 . ASN A 1 94 ? 15.036 -10.057 -16.976 1.0 97.33 ? 94 ASN A ND2 1 O49373 UNP 94 N ATOM 765 O OD1 . ASN A 1 94 ? 15.204 -11.789 -15.673 1.0 97.33 ? 94 ASN A OD1 1 O49373 UNP 94 N ATOM 766 N N . PHE A 1 95 ? 12.075 -11.696 -12.474 1.0 96.30 ? 95 PHE A N 1 O49373 UNP 95 F ATOM 767 C CA . PHE A 1 95 ? 12.159 -11.133 -11.119 1.0 96.30 ? 95 PHE A CA 1 O49373 UNP 95 F ATOM 768 C C . PHE A 1 95 ? 13.590 -11.044 -10.557 1.0 96.30 ? 95 PHE A C 1 O49373 UNP 95 F ATOM 769 C CB . PHE A 1 95 ? 11.295 -11.994 -10.184 1.0 96.30 ? 95 PHE A CB 1 O49373 UNP 95 F ATOM 770 O O . PHE A 1 95 ? 13.916 -10.083 -9.863 1.0 96.30 ? 95 PHE A O 1 O49373 UNP 95 F ATOM 771 C CG . PHE A 1 95 ? 11.483 -11.680 -8.711 1.0 96.30 ? 95 PHE A CG 1 O49373 UNP 95 F ATOM 772 C CD1 . PHE A 1 95 ? 12.360 -12.453 -7.924 1.0 96.30 ? 95 PHE A CD1 1 O49373 UNP 95 F ATOM 773 C CD2 . PHE A 1 95 ? 10.818 -10.584 -8.140 1.0 96.30 ? 95 PHE A CD2 1 O49373 UNP 95 F ATOM 774 C CE1 . PHE A 1 95 ? 12.564 -12.134 -6.570 1.0 96.30 ? 95 PHE A CE1 1 O49373 UNP 95 F ATOM 775 C CE2 . PHE A 1 95 ? 11.019 -10.267 -6.786 1.0 96.30 ? 95 PHE A CE2 1 O49373 UNP 95 F ATOM 776 C CZ . PHE A 1 95 ? 11.893 -11.039 -5.999 1.0 96.30 ? 95 PHE A CZ 1 O49373 UNP 95 F ATOM 777 N N . SER A 1 96 ? 14.449 -12.029 -10.843 1.0 96.08 ? 96 SER A N 1 O49373 UNP 96 S ATOM 778 C CA . SER A 1 96 ? 15.832 -12.072 -10.348 1.0 96.08 ? 96 SER A CA 1 O49373 UNP 96 S ATOM 779 C C . SER A 1 96 ? 16.698 -10.926 -10.871 1.0 96.08 ? 96 SER A C 1 O49373 UNP 96 S ATOM 780 C CB . SER A 1 96 ? 16.485 -13.406 -10.724 1.0 96.08 ? 96 SER A CB 1 O49373 UNP 96 S ATOM 781 O O . SER A 1 96 ? 17.630 -10.523 -10.178 1.0 96.08 ? 96 SER A O 1 O49373 UNP 96 S ATOM 782 O OG . SER A 1 96 ? 16.366 -13.611 -12.117 1.0 96.08 ? 96 SER A OG 1 O49373 UNP 96 S ATOM 783 N N . ASN A 1 97 ? 16.384 -10.375 -12.048 1.0 97.93 ? 97 ASN A N 1 O49373 UNP 97 N ATOM 784 C CA . ASN A 1 97 ? 17.062 -9.198 -12.576 1.0 97.93 ? 97 ASN A CA 1 O49373 UNP 97 N ATOM 785 C C . ASN A 1 97 ? 16.547 -7.899 -11.937 1.0 97.93 ? 97 ASN A C 1 O49373 UNP 97 N ATOM 786 C CB . ASN A 1 97 ? 16.924 -9.173 -14.111 1.0 97.93 ? 97 ASN A CB 1 O49373 UNP 97 N ATOM 787 O O . ASN A 1 97 ? 17.273 -6.916 -11.939 1.0 97.93 ? 97 ASN A O 1 O49373 UNP 97 N ATOM 788 C CG . ASN A 1 97 ? 17.860 -8.161 -14.757 1.0 97.93 ? 97 ASN A CG 1 O49373 UNP 97 N ATOM 789 N ND2 . ASN A 1 97 ? 17.424 -7.454 -15.774 1.0 97.93 ? 97 ASN A ND2 1 O49373 UNP 97 N ATOM 790 O OD1 . ASN A 1 97 ? 19.004 -8.000 -14.355 1.0 97.93 ? 97 ASN A OD1 1 O49373 UNP 97 N ATOM 791 N N . TYR A 1 98 ? 15.333 -7.865 -11.372 1.0 97.94 ? 98 TYR A N 1 O49373 UNP 98 Y ATOM 792 C CA . TYR A 1 98 ? 14.691 -6.638 -10.882 1.0 97.94 ? 98 TYR A CA 1 O49373 UNP 98 Y ATOM 793 C C . TYR A 1 98 ? 14.576 -6.583 -9.355 1.0 97.94 ? 98 TYR A C 1 O49373 UNP 98 Y ATOM 794 C CB . TYR A 1 98 ? 13.331 -6.452 -11.550 1.0 97.94 ? 98 TYR A CB 1 O49373 UNP 98 Y ATOM 795 O O . TYR A 1 98 ? 13.611 -7.051 -8.731 1.0 97.94 ? 98 TYR A O 1 O49373 UNP 98 Y ATOM 796 C CG . TYR A 1 98 ? 13.417 -6.196 -13.038 1.0 97.94 ? 98 TYR A CG 1 O49373 UNP 98 Y ATOM 797 C CD1 . TYR A 1 98 ? 13.710 -4.907 -13.525 1.0 97.94 ? 98 TYR A CD1 1 O49373 UNP 98 Y ATOM 798 C CD2 . TYR A 1 98 ? 13.189 -7.250 -13.938 1.0 97.94 ? 98 TYR A CD2 1 O49373 UNP 98 Y ATOM 799 C CE1 . TYR A 1 98 ? 13.761 -4.680 -14.914 1.0 97.94 ? 98 TYR A CE1 1 O49373 UNP 98 Y ATOM 800 C CE2 . TYR A 1 98 ? 13.243 -7.026 -15.323 1.0 97.94 ? 98 TYR A CE2 1 O49373 UNP 98 Y ATOM 801 O OH . TYR A 1 98 ? 13.549 -5.526 -17.146 1.0 97.94 ? 98 TYR A OH 1 O49373 UNP 98 Y ATOM 802 C CZ . TYR A 1 98 ? 13.525 -5.739 -15.812 1.0 97.94 ? 98 TYR A CZ 1 O49373 UNP 98 Y ATOM 803 N N . ILE A 1 99 ? 15.528 -5.889 -8.746 1.0 96.92 ? 99 ILE A N 1 O49373 UNP 99 I ATOM 804 C CA . ILE A 1 99 ? 15.657 -5.731 -7.295 1.0 96.92 ? 99 ILE A CA 1 O49373 UNP 99 I ATOM 805 C C . ILE A 1 99 ? 15.111 -4.381 -6.812 1.0 96.92 ? 99 ILE A C 1 O49373 UNP 99 I ATOM 806 C CB . ILE A 1 99 ? 17.120 -5.987 -6.887 1.0 96.92 ? 99 ILE A CB 1 O49373 UNP 99 I ATOM 807 O O . ILE A 1 99 ? 14.605 -3.579 -7.603 1.0 96.92 ? 99 ILE A O 1 O49373 UNP 99 I ATOM 808 C CG1 . ILE A 1 99 ? 18.106 -4.977 -7.511 1.0 96.92 ? 99 ILE A CG1 1 O49373 UNP 99 I ATOM 809 C CG2 . ILE A 1 99 ? 17.483 -7.450 -7.197 1.0 96.92 ? 99 ILE A CG2 1 O49373 UNP 99 I ATOM 810 C CD1 . ILE A 1 99 ? 19.501 -5.055 -6.881 1.0 96.92 ? 99 ILE A CD1 1 O49373 UNP 99 I ATOM 811 N N . LYS A 1 100 ? 15.152 -4.133 -5.499 1.0 95.86 ? 100 LYS A N 1 O49373 UNP 100 K ATOM 812 C CA . LYS A 1 100 ? 14.977 -2.782 -4.951 1.0 95.86 ? 100 LYS A CA 1 O49373 UNP 100 K ATOM 813 C C . LYS A 1 100 ? 16.241 -1.958 -5.184 1.0 95.86 ? 100 LYS A C 1 O49373 UNP 100 K ATOM 814 C CB . LYS A 1 100 ? 14.631 -2.867 -3.453 1.0 95.86 ? 100 LYS A CB 1 O49373 UNP 100 K ATOM 815 O O . LYS A 1 100 ? 16.155 -0.877 -5.765 1.0 95.86 ? 100 LYS A O 1 O49373 UNP 100 K ATOM 816 C CG . LYS A 1 100 ? 13.285 -3.542 -3.157 1.0 95.86 ? 100 LYS A CG 1 O49373 UNP 100 K ATOM 817 C CD . LYS A 1 100 ? 12.144 -2.739 -3.783 1.0 95.86 ? 100 LYS A CD 1 O49373 UNP 100 K ATOM 818 C CE . LYS A 1 100 ? 10.787 -3.206 -3.273 1.0 95.86 ? 100 LYS A CE 1 O49373 UNP 100 K ATOM 819 N NZ . LYS A 1 100 ? 9.755 -2.252 -3.737 1.0 95.86 ? 100 LYS A NZ 1 O49373 UNP 100 K ATOM 820 N N . GLY A 1 101 ? 17.395 -2.515 -4.821 1.0 93.54 ? 101 GLY A N 1 O49373 UNP 101 G ATOM 821 C CA . GLY A 1 101 ? 18.712 -1.939 -5.074 1.0 93.54 ? 101 GLY A CA 1 O49373 UNP 101 G ATOM 822 C C . GLY A 1 101 ? 19.133 -0.839 -4.086 1.0 93.54 ? 101 GLY A C 1 O49373 UNP 101 G ATOM 823 O O . GLY A 1 101 ? 18.311 -0.313 -3.330 1.0 93.54 ? 101 GLY A O 1 O49373 UNP 101 G ATOM 824 N N . PRO A 1 102 ? 20.420 -0.451 -4.106 1.0 92.64 ? 102 PRO A N 1 O49373 UNP 102 P ATOM 825 C CA . PRO A 1 102 ? 21.018 0.434 -3.101 1.0 92.64 ? 102 PRO A CA 1 O49373 UNP 102 P ATOM 826 C C . PRO A 1 102 ? 20.402 1.834 -3.093 1.0 92.64 ? 102 PRO A C 1 O49373 UNP 102 P ATOM 827 C CB . PRO A 1 102 ? 22.510 0.481 -3.451 1.0 92.64 ? 102 PRO A CB 1 O49373 UNP 102 P ATOM 828 O O . PRO A 1 102 ? 20.205 2.436 -2.044 1.0 92.64 ? 102 PRO A O 1 O49373 UNP 102 P ATOM 829 C CG . PRO A 1 102 ? 22.558 0.129 -4.939 1.0 92.64 ? 102 PRO A CG 1 O49373 UNP 102 P ATOM 830 C CD . PRO A 1 102 ? 21.417 -0.872 -5.079 1.0 92.64 ? 102 PRO A CD 1 O49373 UNP 102 P ATOM 831 N N . GLU A 1 103 ? 20.020 2.361 -4.255 1.0 92.34 ? 103 GLU A N 1 O49373 UNP 103 E ATOM 832 C CA . GLU A 1 103 ? 19.357 3.662 -4.303 1.0 92.34 ? 103 GLU A CA 1 O49373 UNP 103 E ATOM 833 C C . GLU A 1 103 ? 17.913 3.634 -3.774 1.0 92.34 ? 103 GLU A C 1 O49373 UNP 103 E ATOM 834 C CB . GLU A 1 103 ? 19.283 4.156 -5.735 1.0 92.34 ? 103 GLU A CB 1 O49373 UNP 103 E ATOM 835 O O . GLU A 1 103 ? 17.359 4.687 -3.455 1.0 92.34 ? 103 GLU A O 1 O49373 UNP 103 E ATOM 836 C CG . GLU A 1 103 ? 20.570 4.506 -6.479 1.0 92.34 ? 103 GLU A CG 1 O49373 UNP 103 E ATOM 837 C CD . GLU A 1 103 ? 20.220 5.265 -7.774 1.0 92.34 ? 103 GLU A CD 1 O49373 UNP 103 E ATOM 838 O OE1 . GLU A 1 103 ? 21.145 5.658 -8.507 1.0 92.34 ? 103 GLU A OE1 1 O49373 UNP 103 E ATOM 839 O OE2 . GLU A 1 103 ? 19.010 5.542 -7.984 1.0 92.34 ? 103 GLU A OE2 1 O49373 UNP 103 E ATOM 840 N N . PHE A 1 104 ? 17.247 2.473 -3.752 1.0 94.85 ? 104 PHE A N 1 O49373 UNP 104 F ATOM 841 C CA . PHE A 1 104 ? 15.971 2.336 -3.047 1.0 94.85 ? 104 PHE A CA 1 O49373 UNP 104 F ATOM 842 C C . PHE A 1 104 ? 16.223 2.367 -1.544 1.0 94.85 ? 104 PHE A C 1 O49373 UNP 104 F ATOM 843 C CB . PHE A 1 104 ? 15.243 1.058 -3.482 1.0 94.85 ? 104 PHE A CB 1 O49373 UNP 104 F ATOM 844 O O . PHE A 1 104 ? 15.562 3.126 -0.846 1.0 94.85 ? 104 PHE A O 1 O49373 UNP 104 F ATOM 845 C CG . PHE A 1 104 ? 13.902 0.831 -2.808 1.0 94.85 ? 104 PHE A CG 1 O49373 UNP 104 F ATOM 846 C CD1 . PHE A 1 104 ? 13.830 0.231 -1.536 1.0 94.85 ? 104 PHE A CD1 1 O49373 UNP 104 F ATOM 847 C CD2 . PHE A 1 104 ? 12.717 1.223 -3.455 1.0 94.85 ? 104 PHE A CD2 1 O49373 UNP 104 F ATOM 848 C CE1 . PHE A 1 104 ? 12.583 0.053 -0.912 1.0 94.85 ? 104 PHE A CE1 1 O49373 UNP 104 F ATOM 849 C CE2 . PHE A 1 104 ? 11.470 1.062 -2.824 1.0 94.85 ? 104 PHE A CE2 1 O49373 UNP 104 F ATOM 850 C CZ . PHE A 1 104 ? 11.406 0.484 -1.545 1.0 94.85 ? 104 PHE A CZ 1 O49373 UNP 104 F ATOM 851 N N . GLN A 1 105 ? 17.222 1.623 -1.068 1.0 94.68 ? 105 GLN A N 1 O49373 UNP 105 Q ATOM 852 C CA . GLN A 1 105 ? 17.617 1.621 0.342 1.0 94.68 ? 105 GLN A CA 1 O49373 UNP 105 Q ATOM 853 C C . GLN A 1 105 ? 18.008 3.020 0.835 1.0 94.68 ? 105 GLN A C 1 O49373 UNP 105 Q ATOM 854 C CB . GLN A 1 105 ? 18.770 0.633 0.550 1.0 94.68 ? 105 GLN A CB 1 O49373 UNP 105 Q ATOM 855 O O . GLN A 1 105 ? 17.562 3.424 1.895 1.0 94.68 ? 105 GLN A O 1 O49373 UNP 105 Q ATOM 856 C CG . GLN A 1 105 ? 18.357 -0.817 0.259 1.0 94.68 ? 105 GLN A CG 1 O49373 UNP 105 Q ATOM 857 C CD . GLN A 1 105 ? 19.509 -1.791 0.460 1.0 94.68 ? 105 GLN A CD 1 O49373 UNP 105 Q ATOM 858 N NE2 . GLN A 1 105 ? 19.234 -2.992 0.910 1.0 94.68 ? 105 GLN A NE2 1 O49373 UNP 105 Q ATOM 859 O OE1 . GLN A 1 105 ? 20.663 -1.499 0.196 1.0 94.68 ? 105 GLN A OE1 1 O49373 UNP 105 Q ATOM 860 N N . ASP A 1 106 ? 18.739 3.805 0.036 1.0 94.46 ? 106 ASP A N 1 O49373 UNP 106 D ATOM 861 C CA . ASP A 1 106 ? 19.130 5.178 0.396 1.0 94.46 ? 106 ASP A CA 1 O49373 UNP 106 D ATOM 862 C C . ASP A 1 106 ? 17.934 6.145 0.492 1.0 94.46 ? 106 ASP A C 1 O49373 UNP 106 D ATOM 863 C CB . ASP A 1 106 ? 20.146 5.673 -0.647 1.0 94.46 ? 106 ASP A CB 1 O49373 UNP 106 D ATOM 864 O O . ASP A 1 106 ? 17.974 7.119 1.236 1.0 94.46 ? 106 ASP A O 1 O49373 UNP 106 D ATOM 865 C CG . ASP A 1 106 ? 20.883 6.963 -0.262 1.0 94.46 ? 106 ASP A CG 1 O49373 UNP 106 D ATOM 866 O OD1 . ASP A 1 106 ? 21.228 7.185 0.916 1.0 94.46 ? 106 ASP A OD1 1 O49373 UNP 106 D ATOM 867 O OD2 . ASP A 1 106 ? 21.246 7.742 -1.174 1.0 94.46 ? 106 ASP A OD2 1 O49373 UNP 106 D ATOM 868 N N . VAL A 1 107 ? 16.857 5.895 -0.261 1.0 94.86 ? 107 VAL A N 1 O49373 UNP 107 V ATOM 869 C CA . VAL A 1 107 ? 15.626 6.702 -0.190 1.0 94.86 ? 107 VAL A CA 1 O49373 UNP 107 V ATOM 870 C C . VAL A 1 107 ? 14.731 6.269 0.973 1.0 94.86 ? 107 VAL A C 1 O49373 UNP 107 V ATOM 871 C CB . VAL A 1 107 ? 14.872 6.664 -1.533 1.0 94.86 ? 107 VAL A CB 1 O49373 UNP 107 V ATOM 872 O O . VAL A 1 107 ? 14.054 7.116 1.554 1.0 94.86 ? 107 VAL A O 1 O49373 UNP 107 V ATOM 873 C CG1 . VAL A 1 107 ? 13.478 7.300 -1.460 1.0 94.86 ? 107 VAL A CG1 1 O49373 UNP 107 V ATOM 874 C CG2 . VAL A 1 107 ? 15.653 7.439 -2.604 1.0 94.86 ? 107 VAL A CG2 1 O49373 UNP 107 V ATOM 875 N N . PHE A 1 108 ? 14.737 4.979 1.306 1.0 95.11 ? 108 PHE A N 1 O49373 UNP 108 F ATOM 876 C CA . PHE A 1 108 ? 13.941 4.352 2.366 1.0 95.11 ? 108 PHE A CA 1 O49373 UNP 108 F ATOM 877 C C . PHE A 1 108 ? 14.803 4.014 3.599 1.0 95.11 ? 108 PHE A C 1 O49373 UNP 108 F ATOM 878 C CB . PHE A 1 108 ? 13.211 3.119 1.794 1.0 95.11 ? 108 PHE A CB 1 O49373 UNP 108 F ATOM 879 O O . PHE A 1 108 ? 14.522 3.045 4.300 1.0 95.11 ? 108 PHE A O 1 O49373 UNP 108 F ATOM 880 C CG . PHE A 1 108 ? 12.068 3.412 0.836 1.0 95.11 ? 108 PHE A CG 1 O49373 UNP 108 F ATOM 881 C CD1 . PHE A 1 108 ? 10.737 3.259 1.267 1.0 95.11 ? 108 PHE A CD1 1 O49373 UNP 108 F ATOM 882 C CD2 . PHE A 1 108 ? 12.316 3.802 -0.493 1.0 95.11 ? 108 PHE A CD2 1 O49373 UNP 108 F ATOM 883 C CE1 . PHE A 1 108 ? 9.671 3.488 0.380 1.0 95.11 ? 108 PHE A CE1 1 O49373 UNP 108 F ATOM 884 C CE2 . PHE A 1 108 ? 11.253 4.047 -1.379 1.0 95.11 ? 108 PHE A CE2 1 O49373 UNP 108 F ATOM 885 C CZ . PHE A 1 108 ? 9.927 3.884 -0.943 1.0 95.11 ? 108 PHE A CZ 1 O49373 UNP 108 F ATOM 886 N N . ASP A 1 109 ? 15.848 4.802 3.858 1.0 94.92 ? 109 ASP A N 1 O49373 UNP 109 D ATOM 887 C CA . ASP A 1 109 ? 16.849 4.569 4.911 1.0 94.92 ? 109 ASP A CA 1 O49373 UNP 109 D ATOM 888 C C . ASP A 1 109 ? 16.241 4.431 6.315 1.0 94.92 ? 109 ASP A C 1 O49373 UNP 109 D ATOM 889 C CB . ASP A 1 109 ? 17.927 5.675 4.863 1.0 94.92 ? 109 ASP A CB 1 O49373 UNP 109 D ATOM 890 O O . ASP A 1 109 ? 16.704 3.610 7.103 1.0 94.92 ? 109 ASP A O 1 O49373 UNP 109 D ATOM 891 C CG . ASP A 1 109 ? 17.422 7.121 5.027 1.0 94.92 ? 109 ASP A CG 1 O49373 UNP 109 D ATOM 892 O OD1 . ASP A 1 109 ? 16.189 7.346 5.072 1.0 94.92 ? 109 ASP A OD1 1 O49373 UNP 109 D ATOM 893 O OD2 . ASP A 1 109 ? 18.259 8.051 4.996 1.0 94.92 ? 109 ASP A OD2 1 O49373 UNP 109 D ATOM 894 N N . VAL A 1 110 ? 15.142 5.139 6.593 1.0 95.26 ? 110 VAL A N 1 O49373 UNP 110 V ATOM 895 C CA . VAL A 1 110 ? 14.363 5.025 7.839 1.0 95.26 ? 110 VAL A CA 1 O49373 UNP 110 V ATOM 896 C C . VAL A 1 110 ? 13.873 3.594 8.110 1.0 95.26 ? 110 VAL A C 1 O49373 UNP 110 V ATOM 897 C CB . VAL A 1 110 ? 13.163 5.997 7.814 1.0 95.26 ? 110 VAL A CB 1 O49373 UNP 110 V ATOM 898 O O . VAL A 1 110 ? 13.691 3.216 9.265 1.0 95.26 ? 110 VAL A O 1 O49373 UNP 110 V ATOM 899 C CG1 . VAL A 1 110 ? 12.353 5.926 9.113 1.0 95.26 ? 110 VAL A CG1 1 O49373 UNP 110 V ATOM 900 C CG2 . VAL A 1 110 ? 13.615 7.453 7.627 1.0 95.26 ? 110 VAL A CG2 1 O49373 UNP 110 V ATOM 901 N N . LEU A 1 111 ? 13.679 2.768 7.076 1.0 95.23 ? 111 LEU A N 1 O49373 UNP 111 L ATOM 902 C CA . LEU A 1 111 ? 13.274 1.360 7.206 1.0 95.23 ? 111 LEU A CA 1 O49373 UNP 111 L ATOM 903 C C . LEU A 1 111 ? 14.456 0.386 7.319 1.0 95.23 ? 111 LEU A C 1 O49373 UNP 111 L ATOM 904 C CB . LEU A 1 111 ? 12.355 0.969 6.035 1.0 95.23 ? 111 LEU A CB 1 O49373 UNP 111 L ATOM 905 O O . LEU A 1 111 ? 14.227 -0.827 7.325 1.0 95.23 ? 111 LEU A O 1 O49373 UNP 111 L ATOM 906 C CG . LEU A 1 111 ? 11.070 1.795 5.897 1.0 95.23 ? 111 LEU A CG 1 O49373 UNP 111 L ATOM 907 C CD1 . LEU A 1 111 ? 10.255 1.240 4.725 1.0 95.23 ? 111 LEU A CD1 1 O49373 UNP 111 L ATOM 908 C CD2 . LEU A 1 111 ? 10.210 1.737 7.160 1.0 95.23 ? 111 LEU A CD2 1 O49373 UNP 111 L ATOM 909 N N . GLY A 1 112 ? 15.689 0.900 7.356 1.0 94.86 ? 112 GLY A N 1 O49373 UNP 112 G ATOM 910 C CA . GLY A 1 112 ? 16.922 0.137 7.530 1.0 94.86 ? 112 GLY A CA 1 O49373 UNP 112 G ATOM 911 C C . GLY A 1 112 ? 17.005 -1.113 6.655 1.0 94.86 ? 112 GLY A C 1 O49373 UNP 112 G ATOM 912 O O . GLY A 1 112 ? 16.622 -1.095 5.481 1.0 94.86 ? 112 GLY A O 1 O49373 UNP 112 G ATOM 913 N N . ASP A 1 113 ? 17.466 -2.217 7.239 1.0 94.75 ? 113 ASP A N 1 O49373 UNP 113 D ATOM 914 C CA . ASP A 1 113 ? 17.616 -3.519 6.581 1.0 94.75 ? 113 ASP A CA 1 O49373 UNP 113 D ATOM 915 C C . ASP A 1 113 ? 16.376 -4.409 6.800 1.0 94.75 ? 113 ASP A C 1 O49373 UNP 113 D ATOM 916 C CB . ASP A 1 113 ? 18.946 -4.171 6.994 1.0 94.75 ? 113 ASP A CB 1 O49373 UNP 113 D ATOM 917 O O . ASP A 1 113 ? 16.464 -5.596 7.119 1.0 94.75 ? 113 ASP A O 1 O49373 UNP 113 D ATOM 918 C CG . ASP A 1 113 ? 20.151 -3.346 6.524 1.0 94.75 ? 113 ASP A CG 1 O49373 UNP 113 D ATOM 919 O OD1 . ASP A 1 113 ? 20.234 -3.119 5.294 1.0 94.75 ? 113 ASP A OD1 1 O49373 UNP 113 D ATOM 920 O OD2 . ASP A 1 113 ? 20.975 -2.947 7.387 1.0 94.75 ? 113 ASP A OD2 1 O49373 UNP 113 D ATOM 921 N N . SER A 1 114 ? 15.183 -3.834 6.631 1.0 95.39 ? 114 SER A N 1 O49373 UNP 114 S ATOM 922 C CA . SER A 1 114 ? 13.914 -4.558 6.745 1.0 95.39 ? 114 SER A CA 1 O49373 UNP 114 S ATOM 923 C C . SER A 1 114 ? 13.595 -5.431 5.525 1.0 95.39 ? 114 SER A C 1 O49373 UNP 114 S ATOM 924 C CB . SER A 1 114 ? 12.762 -3.585 6.999 1.0 95.39 ? 114 SER A CB 1 O49373 UNP 114 S ATOM 925 O O . SER A 1 114 ? 14.166 -5.307 4.436 1.0 95.39 ? 114 SER A O 1 O49373 UNP 114 S ATOM 926 O OG . SER A 1 114 ? 12.540 -2.760 5.871 1.0 95.39 ? 114 SER A OG 1 O49373 UNP 114 S ATOM 927 N N . PHE A 1 115 ? 12.581 -6.290 5.651 1.0 92.67 ? 115 PHE A N 1 O49373 UNP 115 F ATOM 928 C CA . PHE A 1 115 ? 12.090 -7.111 4.534 1.0 92.67 ? 115 PHE A CA 1 O49373 UNP 115 F ATOM 929 C C . PHE A 1 115 ? 11.557 -6.312 3.326 1.0 92.67 ? 115 PHE A C 1 O49373 UNP 115 F ATOM 930 C CB . PHE A 1 115 ? 11.004 -8.058 5.049 1.0 92.67 ? 115 PHE A CB 1 O49373 UNP 115 F ATOM 931 O O . PHE A 1 115 ? 11.358 -6.886 2.246 1.0 92.67 ? 115 PHE A O 1 O49373 UNP 115 F ATOM 932 C CG . PHE A 1 115 ? 9.638 -7.413 5.255 1.0 92.67 ? 115 PHE A CG 1 O49373 UNP 115 F ATOM 933 C CD1 . PHE A 1 115 ? 9.305 -6.778 6.468 1.0 92.67 ? 115 PHE A CD1 1 O49373 UNP 115 F ATOM 934 C CD2 . PHE A 1 115 ? 8.700 -7.429 4.203 1.0 92.67 ? 115 PHE A CD2 1 O49373 UNP 115 F ATOM 935 C CE1 . PHE A 1 115 ? 8.043 -6.176 6.623 1.0 92.67 ? 115 PHE A CE1 1 O49373 UNP 115 F ATOM 936 C CE2 . PHE A 1 115 ? 7.446 -6.808 4.353 1.0 92.67 ? 115 PHE A CE2 1 O49373 UNP 115 F ATOM 937 C CZ . PHE A 1 115 ? 7.118 -6.179 5.565 1.0 92.67 ? 115 PHE A CZ 1 O49373 UNP 115 F ATOM 938 N N . ILE A 1 116 ? 11.286 -5.012 3.498 1.0 93.63 ? 116 ILE A N 1 O49373 UNP 116 I ATOM 939 C CA . ILE A 1 116 ? 10.799 -4.111 2.444 1.0 93.63 ? 116 ILE A CA 1 O49373 UNP 116 I ATOM 940 C C . ILE A 1 116 ? 11.958 -3.636 1.557 1.0 93.63 ? 116 ILE A C 1 O49373 UNP 116 I ATOM 941 C CB . ILE A 1 116 ? 10.031 -2.917 3.072 1.0 93.63 ? 116 ILE A CB 1 O49373 UNP 116 I ATOM 942 O O . ILE A 1 116 ? 11.798 -3.558 0.333 1.0 93.63 ? 116 ILE A O 1 O49373 UNP 116 I ATOM 943 C CG1 . ILE A 1 116 ? 8.778 -3.427 3.825 1.0 93.63 ? 116 ILE A CG1 1 O49373 UNP 116 I ATOM 944 C CG2 . ILE A 1 116 ? 9.632 -1.884 1.997 1.0 93.63 ? 116 ILE A CG2 1 O49373 UNP 116 I ATOM 945 C CD1 . ILE A 1 116 ? 7.974 -2.342 4.556 1.0 93.63 ? 116 ILE A CD1 1 O49373 UNP 116 I ATOM 946 N N . THR A 1 117 ? 13.104 -3.324 2.167 1.0 96.06 ? 117 THR A N 1 O49373 UNP 117 T ATOM 947 C CA . THR A 1 117 ? 14.263 -2.664 1.543 1.0 96.06 ? 117 THR A CA 1 O49373 UNP 117 T ATOM 948 C C . THR A 1 117 ? 15.352 -3.642 1.109 1.0 96.06 ? 117 THR A C 1 O49373 UNP 117 T ATOM 949 C CB . THR A 1 117 ? 14.885 -1.668 2.536 1.0 96.06 ? 117 THR A CB 1 O49373 UNP 117 T ATOM 950 O O . THR A 1 117 ? 16.086 -3.355 0.166 1.0 96.06 ? 117 THR A O 1 O49373 UNP 117 T ATOM 951 C CG2 . THR A 1 117 ? 13.950 -0.517 2.895 1.0 96.06 ? 117 THR A CG2 1 O49373 UNP 117 T ATOM 952 O OG1 . THR A 1 117 ? 15.179 -2.370 3.713 1.0 96.06 ? 117 THR A OG1 1 O49373 UNP 117 T ATOM 953 N N . THR A 1 118 ? 15.462 -4.795 1.769 1.0 95.84 ? 118 THR A N 1 O49373 UNP 118 T ATOM 954 C CA . THR A 1 118 ? 16.473 -5.821 1.474 1.0 95.84 ? 118 THR A CA 1 O49373 UNP 118 T ATOM 955 C C . THR A 1 118 ? 16.132 -6.634 0.229 1.0 95.84 ? 118 THR A C 1 O49373 UNP 118 T ATOM 956 C CB . THR A 1 118 ? 16.686 -6.762 2.668 1.0 95.84 ? 118 THR A CB 1 O49373 UNP 118 T ATOM 957 O O . THR A 1 118 ? 14.967 -6.751 -0.160 1.0 95.84 ? 118 THR A O 1 O49373 UNP 118 T ATOM 958 C CG2 . THR A 1 118 ? 17.306 -6.023 3.849 1.0 95.84 ? 118 THR A CG2 1 O49373 UNP 118 T ATOM 959 O OG1 . THR A 1 118 ? 15.462 -7.322 3.082 1.0 95.84 ? 118 THR A OG1 1 O49373 UNP 118 T ATOM 960 N N . ASP A 1 119 ? 17.154 -7.232 -0.387 1.0 95.49 ? 119 ASP A N 1 O49373 UNP 119 D ATOM 961 C CA . ASP A 1 119 ? 17.082 -8.084 -1.578 1.0 95.49 ? 119 ASP A CA 1 O49373 UNP 119 D ATOM 962 C C . ASP A 1 119 ? 17.823 -9.421 -1.364 1.0 95.49 ? 119 ASP A C 1 O49373 UNP 119 D ATOM 963 C CB . ASP A 1 119 ? 17.622 -7.304 -2.795 1.0 95.49 ? 119 ASP A CB 1 O49373 UNP 119 D ATOM 964 O O . ASP A 1 119 ? 18.352 -9.701 -0.285 1.0 95.49 ? 119 ASP A O 1 O49373 UNP 119 D ATOM 965 C CG . ASP A 1 119 ? 16.662 -6.223 -3.302 1.0 95.49 ? 119 ASP A CG 1 O49373 UNP 119 D ATOM 966 O OD1 . ASP A 1 119 ? 15.502 -6.567 -3.652 1.0 95.49 ? 119 ASP A OD1 1 O49373 UNP 119 D ATOM 967 O OD2 . ASP A 1 119 ? 17.104 -5.071 -3.494 1.0 95.49 ? 119 ASP A OD2 1 O49373 UNP 119 D ATOM 968 N N . SER A 1 120 ? 17.850 -10.261 -2.404 1.0 93.22 ? 120 SER A N 1 O49373 UNP 120 S ATOM 969 C CA . SER A 1 120 ? 18.675 -11.477 -2.469 1.0 93.22 ? 120 SER A CA 1 O49373 UNP 120 S ATOM 970 C C . SER A 1 120 ? 18.420 -12.463 -1.314 1.0 93.22 ? 120 SER A C 1 O49373 UNP 120 S ATOM 971 C CB . SER A 1 120 ? 20.149 -11.064 -2.627 1.0 93.22 ? 120 SER A CB 1 O49373 UNP 120 S ATOM 972 O O . SER A 1 120 ? 17.274 -12.663 -0.902 1.0 93.22 ? 120 SER A O 1 O49373 UNP 120 S ATOM 973 O OG . SER A 1 120 ? 20.283 -10.233 -3.762 1.0 93.22 ? 120 SER A OG 1 O49373 UNP 120 S ATOM 974 N N . GLU A 1 121 ? 19.460 -13.150 -0.833 1.0 94.37 ? 121 GLU A N 1 O49373 UNP 121 E ATOM 975 C CA . GLU A 1 121 ? 19.333 -14.226 0.155 1.0 94.37 ? 121 GLU A CA 1 O49373 UNP 121 E ATOM 976 C C . GLU A 1 121 ? 18.835 -13.748 1.523 1.0 94.37 ? 121 GLU A C 1 O49373 UNP 121 E ATOM 977 C CB . GLU A 1 121 ? 20.672 -14.972 0.295 1.0 94.37 ? 121 GLU A CB 1 O49373 UNP 121 E ATOM 978 O O . GLU A 1 121 ? 18.064 -14.469 2.162 1.0 94.37 ? 121 GLU A O 1 O49373 UNP 121 E ATOM 979 C CG . GLU A 1 121 ? 21.090 -15.721 -0.982 1.0 94.37 ? 121 GLU A CG 1 O49373 UNP 121 E ATOM 980 C CD . GLU A 1 121 ? 19.966 -16.627 -1.510 1.0 94.37 ? 121 GLU A CD 1 O49373 UNP 121 E ATOM 981 O OE1 . GLU A 1 121 ? 19.604 -16.496 -2.706 1.0 94.37 ? 121 GLU A OE1 1 O49373 UNP 121 E ATOM 982 O OE2 . GLU A 1 121 ? 19.336 -17.348 -0.705 1.0 94.37 ? 121 GLU A OE2 1 O49373 UNP 121 E ATOM 983 N N . LEU A 1 122 ? 19.196 -12.529 1.947 1.0 94.25 ? 122 LEU A N 1 O49373 UNP 122 L ATOM 984 C CA . LEU A 1 122 ? 18.700 -11.944 3.197 1.0 94.25 ? 122 LEU A CA 1 O49373 UNP 122 L ATOM 985 C C . LEU A 1 122 ? 17.175 -11.801 3.153 1.0 94.25 ? 122 LEU A C 1 O49373 UNP 122 L ATOM 986 C CB . LEU A 1 122 ? 19.397 -10.594 3.447 1.0 94.25 ? 122 LEU A CB 1 O49373 UNP 122 L ATOM 987 O O . LEU A 1 122 ? 16.474 -12.322 4.024 1.0 94.25 ? 122 LEU A O 1 O49373 UNP 122 L ATOM 988 C CG . LEU A 1 122 ? 18.931 -9.874 4.729 1.0 94.25 ? 122 LEU A CG 1 O49373 UNP 122 L ATOM 989 C CD1 . LEU A 1 122 ? 19.162 -10.727 5.976 1.0 94.25 ? 122 LEU A CD1 1 O49373 UNP 122 L ATOM 990 C CD2 . LEU A 1 122 ? 19.701 -8.566 4.890 1.0 94.25 ? 122 LEU A CD2 1 O49373 UNP 122 L ATOM 991 N N . TRP A 1 123 ? 16.652 -11.205 2.077 1.0 95.54 ? 123 TRP A N 1 O49373 UNP 123 W ATOM 992 C CA . TRP A 1 123 ? 15.210 -11.104 1.879 1.0 95.54 ? 123 TRP A CA 1 O49373 UNP 123 W ATOM 993 C C . TRP A 1 123 ? 14.540 -12.480 1.799 1.0 95.54 ? 123 TRP A C 1 O49373 UNP 123 W ATOM 994 C CB . TRP A 1 123 ? 14.897 -10.294 0.621 1.0 95.54 ? 123 TRP A CB 1 O49373 UNP 123 W ATOM 995 O O . TRP A 1 123 ? 13.487 -12.678 2.400 1.0 95.54 ? 123 TRP A O 1 O49373 UNP 123 W ATOM 996 C CG . TRP A 1 123 ? 13.457 -10.401 0.234 1.0 95.54 ? 123 TRP A CG 1 O49373 UNP 123 W ATOM 997 C CD1 . TRP A 1 123 ? 12.431 -9.857 0.922 1.0 95.54 ? 123 TRP A CD1 1 O49373 UNP 123 W ATOM 998 C CD2 . TRP A 1 123 ? 12.857 -11.235 -0.799 1.0 95.54 ? 123 TRP A CD2 1 O49373 UNP 123 W ATOM 999 C CE2 . TRP A 1 123 ? 11.438 -11.148 -0.674 1.0 95.54 ? 123 TRP A CE2 1 O49373 UNP 123 W ATOM 1000 C CE3 . TRP A 1 123 ? 13.369 -12.083 -1.804 1.0 95.54 ? 123 TRP A CE3 1 O49373 UNP 123 W ATOM 1001 N NE1 . TRP A 1 123 ? 11.235 -10.279 0.380 1.0 95.54 ? 123 TRP A NE1 1 O49373 UNP 123 W ATOM 1002 C CH2 . TRP A 1 123 ? 11.114 -12.689 -2.510 1.0 95.54 ? 123 TRP A CH2 1 O49373 UNP 123 W ATOM 1003 C CZ2 . TRP A 1 123 ? 10.572 -11.857 -1.517 1.0 95.54 ? 123 TRP A CZ2 1 O49373 UNP 123 W ATOM 1004 C CZ3 . TRP A 1 123 ? 12.507 -12.803 -2.653 1.0 95.54 ? 123 TRP A CZ3 1 O49373 UNP 123 W ATOM 1005 N N . LYS A 1 124 ? 15.128 -13.456 1.092 1.0 95.02 ? 124 LYS A N 1 O49373 UNP 124 K ATOM 1006 C CA . LYS A 1 124 ? 14.564 -14.817 1.013 1.0 95.02 ? 124 LYS A CA 1 O49373 UNP 124 K ATOM 1007 C C . LYS A 1 124 ? 14.486 -15.487 2.390 1.0 95.02 ? 124 LYS A C 1 O49373 UNP 124 K ATOM 1008 C CB . LYS A 1 124 ? 15.387 -15.696 0.064 1.0 95.02 ? 124 LYS A CB 1 O49373 UNP 124 K ATOM 1009 O O . LYS A 1 124 ? 13.500 -16.171 2.663 1.0 95.02 ? 124 LYS A O 1 O49373 UNP 124 K ATOM 1010 C CG . LYS A 1 124 ? 15.237 -15.338 -1.423 1.0 95.02 ? 124 LYS A CG 1 O49373 UNP 124 K ATOM 1011 C CD . LYS A 1 124 ? 16.194 -16.226 -2.226 1.0 95.02 ? 124 LYS A CD 1 O49373 UNP 124 K ATOM 1012 C CE . LYS A 1 124 ? 16.323 -15.821 -3.696 1.0 95.02 ? 124 LYS A CE 1 O49373 UNP 124 K ATOM 1013 N NZ . LYS A 1 124 ? 17.437 -16.577 -4.322 1.0 95.02 ? 124 LYS A NZ 1 O49373 UNP 124 K ATOM 1014 N N . ASN A 1 125 ? 15.490 -15.294 3.249 1.0 94.82 ? 125 ASN A N 1 O49373 UNP 125 N ATOM 1015 C CA . ASN A 1 125 ? 15.506 -15.826 4.616 1.0 94.82 ? 125 ASN A CA 1 O49373 UNP 125 N ATOM 1016 C C . ASN A 1 125 ? 14.397 -15.183 5.463 1.0 94.82 ? 125 ASN A C 1 O49373 UNP 125 N ATOM 1017 C CB . ASN A 1 125 ? 16.902 -15.640 5.245 1.0 94.82 ? 125 ASN A CB 1 O49373 UNP 125 N ATOM 1018 O O . ASN A 1 125 ? 13.596 -15.914 6.045 1.0 94.82 ? 125 ASN A O 1 O49373 UNP 125 N ATOM 1019 C CG . ASN A 1 125 ? 17.872 -16.753 4.888 1.0 94.82 ? 125 ASN A CG 1 O49373 UNP 125 N ATOM 1020 N ND2 . ASN A 1 125 ? 18.205 -16.918 3.631 1.0 94.82 ? 125 ASN A ND2 1 O49373 UNP 125 N ATOM 1021 O OD1 . ASN A 1 125 ? 18.338 -17.494 5.735 1.0 94.82 ? 125 ASN A OD1 1 O49373 UNP 125 N ATOM 1022 N N . MET A 1 126 ? 14.284 -13.846 5.445 1.0 95.16 ? 126 MET A N 1 O49373 UNP 126 M ATOM 1023 C CA . MET A 1 126 ? 13.190 -13.115 6.108 1.0 95.16 ? 126 MET A CA 1 O49373 UNP 126 M ATOM 1024 C C . MET A 1 126 ? 11.823 -13.561 5.586 1.0 95.16 ? 126 MET A C 1 O49373 UNP 126 M ATOM 1025 C CB . MET A 1 126 ? 13.320 -11.606 5.855 1.0 95.16 ? 126 MET A CB 1 O49373 UNP 126 M ATOM 1026 O O . MET A 1 126 ? 10.904 -13.838 6.344 1.0 95.16 ? 126 MET A O 1 O49373 UNP 126 M ATOM 1027 C CG . MET A 1 126 ? 14.508 -10.957 6.556 1.0 95.16 ? 126 MET A CG 1 O49373 UNP 126 M ATOM 1028 S SD . MET A 1 126 ? 14.697 -9.223 6.089 1.0 95.16 ? 126 MET A SD 1 O49373 UNP 126 M ATOM 1029 C CE . MET A 1 126 ? 16.112 -8.795 7.130 1.0 95.16 ? 126 MET A CE 1 O49373 UNP 126 M ATOM 1030 N N . ARG A 1 127 ? 11.679 -13.681 4.264 1.0 95.33 ? 127 ARG A N 1 O49373 UNP 127 R ATOM 1031 C CA . ARG A 1 127 ? 10.423 -14.073 3.625 1.0 95.33 ? 127 ARG A CA 1 O49373 UNP 127 R ATOM 1032 C C . ARG A 1 127 ? 9.967 -15.450 4.098 1.0 95.33 ? 127 ARG A C 1 O49373 UNP 127 R ATOM 1033 C CB . ARG A 1 127 ? 10.603 -14.017 2.100 1.0 95.33 ? 127 ARG A CB 1 O49373 UNP 127 R ATOM 1034 O O . ARG A 1 127 ? 8.811 -15.588 4.484 1.0 95.33 ? 127 ARG A O 1 O49373 UNP 127 R ATOM 1035 C CG . ARG A 1 127 ? 9.327 -14.341 1.321 1.0 95.33 ? 127 ARG A CG 1 O49373 UNP 127 R ATOM 1036 C CD . ARG A 1 127 ? 8.293 -13.234 1.496 1.0 95.33 ? 127 ARG A CD 1 O49373 UNP 127 R ATOM 1037 N NE . ARG A 1 127 ? 7.052 -13.605 0.811 1.0 95.33 ? 127 ARG A NE 1 O49373 UNP 127 R ATOM 1038 N NH1 . ARG A 1 127 ? 6.277 -11.487 0.387 1.0 95.33 ? 127 ARG A NH1 1 O49373 UNP 127 R ATOM 1039 N NH2 . ARG A 1 127 ? 5.068 -13.272 -0.190 1.0 95.33 ? 127 ARG A NH2 1 O49373 UNP 127 R ATOM 1040 C CZ . ARG A 1 127 ? 6.148 -12.783 0.334 1.0 95.33 ? 127 ARG A CZ 1 O49373 UNP 127 R ATOM 1041 N N . LYS A 1 128 ? 10.858 -16.445 4.079 1.0 95.09 ? 128 LYS A N 1 O49373 UNP 128 K ATOM 1042 C CA . LYS A 1 128 ? 10.548 -17.813 4.517 1.0 95.09 ? 128 LYS A CA 1 O49373 UNP 128 K ATOM 1043 C C . LYS A 1 128 ? 10.179 -17.862 5.998 1.0 95.09 ? 128 LYS A C 1 O49373 UNP 128 K ATOM 1044 C CB . LYS A 1 128 ? 11.739 -18.742 4.248 1.0 95.09 ? 128 LYS A CB 1 O49373 UNP 128 K ATOM 1045 O O . LYS A 1 128 ? 9.189 -18.505 6.344 1.0 95.09 ? 128 LYS A O 1 O49373 UNP 128 K ATOM 1046 C CG . LYS A 1 128 ? 11.903 -19.099 2.764 1.0 95.09 ? 128 LYS A CG 1 O49373 UNP 128 K ATOM 1047 C CD . LYS A 1 128 ? 13.152 -19.972 2.585 1.0 95.09 ? 128 LYS A CD 1 O49373 UNP 128 K ATOM 1048 C CE . LYS A 1 128 ? 13.357 -20.350 1.115 1.0 95.09 ? 128 LYS A CE 1 O49373 UNP 128 K ATOM 1049 N NZ . LYS A 1 128 ? 14.558 -21.209 0.941 1.0 95.09 ? 128 LYS A NZ 1 O49373 UNP 128 K ATOM 1050 N N . SER A 1 129 ? 10.935 -17.175 6.858 1.0 94.80 ? 129 SER A N 1 O49373 UNP 129 S ATOM 1051 C CA . SER A 1 129 ? 10.638 -17.153 8.291 1.0 94.80 ? 129 SER A CA 1 O49373 UNP 129 S ATOM 1052 C C . SER A 1 129 ? 9.293 -16.475 8.564 1.0 94.80 ? 129 SER A C 1 O49373 UNP 129 S ATOM 1053 C CB . SER A 1 129 ? 11.789 -16.520 9.082 1.0 94.80 ? 129 SER A CB 1 O49373 UNP 129 S ATOM 1054 O O . SER A 1 129 ? 8.462 -17.035 9.276 1.0 94.80 ? 129 SER A O 1 O49373 UNP 129 S ATOM 1055 O OG . SER A 1 129 ? 11.900 -15.139 8.821 1.0 94.80 ? 129 SER A OG 1 O49373 UNP 129 S ATOM 1056 N N . TYR A 1 130 ? 9.021 -15.327 7.938 1.0 94.92 ? 130 TYR A N 1 O49373 UNP 130 Y ATOM 1057 C CA . TYR A 1 130 ? 7.787 -14.562 8.150 1.0 94.92 ? 130 TYR A CA 1 O49373 UNP 130 Y ATOM 1058 C C . TYR A 1 130 ? 6.566 -15.283 7.592 1.0 94.92 ? 130 TYR A C 1 O49373 UNP 130 Y ATOM 1059 C CB . TYR A 1 130 ? 7.920 -13.154 7.546 1.0 94.92 ? 130 TYR A CB 1 O49373 UNP 130 Y ATOM 1060 O O . TYR A 1 130 ? 5.507 -15.255 8.211 1.0 94.92 ? 130 TYR A O 1 O49373 UNP 130 Y ATOM 1061 C CG . TYR A 1 130 ? 9.017 -12.264 8.117 1.0 94.92 ? 130 TYR A CG 1 O49373 UNP 130 Y ATOM 1062 C CD1 . TYR A 1 130 ? 9.789 -12.674 9.220 1.0 94.92 ? 130 TYR A CD1 1 O49373 UNP 130 Y ATOM 1063 C CD2 . TYR A 1 130 ? 9.285 -11.009 7.536 1.0 94.92 ? 130 TYR A CD2 1 O49373 UNP 130 Y ATOM 1064 C CE1 . TYR A 1 130 ? 10.845 -11.903 9.709 1.0 94.92 ? 130 TYR A CE1 1 O49373 UNP 130 Y ATOM 1065 C CE2 . TYR A 1 130 ? 10.326 -10.208 8.051 1.0 94.92 ? 130 TYR A CE2 1 O49373 UNP 130 Y ATOM 1066 O OH . TYR A 1 130 ? 12.195 -9.980 9.557 1.0 94.92 ? 130 TYR A OH 1 O49373 UNP 130 Y ATOM 1067 C CZ . TYR A 1 130 ? 11.128 -10.674 9.110 1.0 94.92 ? 130 TYR A CZ 1 O49373 UNP 130 Y ATOM 1068 N N . GLN A 1 131 ? 6.705 -15.984 6.463 1.0 94.78 ? 131 GLN A N 1 O49373 UNP 131 Q ATOM 1069 C CA . GLN A 1 131 ? 5.653 -16.873 5.971 1.0 94.78 ? 131 GLN A CA 1 O49373 UNP 131 Q ATOM 1070 C C . GLN A 1 131 ? 5.321 -17.950 7.000 1.0 94.78 ? 131 GLN A C 1 O49373 UNP 131 Q ATOM 1071 C CB . GLN A 1 131 ? 6.051 -17.517 4.634 1.0 94.78 ? 131 GLN A CB 1 O49373 UNP 131 Q ATOM 1072 O O . GLN A 1 131 ? 4.147 -18.118 7.312 1.0 94.78 ? 131 GLN A O 1 O49373 UNP 131 Q ATOM 1073 C CG . GLN A 1 131 ? 5.886 -16.507 3.501 1.0 94.78 ? 131 GLN A CG 1 O49373 UNP 131 Q ATOM 1074 C CD . GLN A 1 131 ? 6.352 -17.002 2.141 1.0 94.78 ? 131 GLN A CD 1 O49373 UNP 131 Q ATOM 1075 N NE2 . GLN A 1 131 ? 5.610 -16.725 1.088 1.0 94.78 ? 131 GLN A NE2 1 O49373 UNP 131 Q ATOM 1076 O OE1 . GLN A 1 131 ? 7.403 -17.588 1.967 1.0 94.78 ? 131 GLN A OE1 1 O49373 UNP 131 Q ATOM 1077 N N . ALA A 1 132 ? 6.322 -18.631 7.560 1.0 93.17 ? 132 ALA A N 1 O49373 UNP 132 A ATOM 1078 C CA . ALA A 1 132 ? 6.084 -19.662 8.566 1.0 93.17 ? 132 ALA A CA 1 O49373 UNP 132 A ATOM 1079 C C . ALA A 1 132 ? 5.386 -19.104 9.820 1.0 93.17 ? 132 ALA A C 1 O49373 UNP 132 A ATOM 1080 C CB . ALA A 1 132 ? 7.419 -20.336 8.899 1.0 93.17 ? 132 ALA A CB 1 O49373 UNP 132 A ATOM 1081 O O . ALA A 1 132 ? 4.439 -19.714 10.306 1.0 93.17 ? 132 ALA A O 1 O49373 UNP 132 A ATOM 1082 N N . MET A 1 133 ? 5.800 -17.927 10.302 1.0 92.76 ? 133 MET A N 1 O49373 UNP 133 M ATOM 1083 C CA . MET A 1 133 ? 5.180 -17.279 11.465 1.0 92.76 ? 133 MET A CA 1 O49373 UNP 133 M ATOM 1084 C C . MET A 1 133 ? 3.726 -16.879 11.200 1.0 92.76 ? 133 MET A C 1 O49373 UNP 133 M ATOM 1085 C CB . MET A 1 133 ? 6.002 -16.055 11.884 1.0 92.76 ? 133 MET A CB 1 O49373 UNP 133 M ATOM 1086 O O . MET A 1 133 ? 2.835 -17.267 11.951 1.0 92.76 ? 133 MET A O 1 O49373 UNP 133 M ATOM 1087 C CG . MET A 1 133 ? 7.281 -16.480 12.603 1.0 92.76 ? 133 MET A CG 1 O49373 UNP 133 M ATOM 1088 S SD . MET A 1 133 ? 8.351 -15.094 13.048 1.0 92.76 ? 133 MET A SD 1 O49373 UNP 133 M ATOM 1089 C CE . MET A 1 133 ? 9.495 -15.191 11.674 1.0 92.76 ? 133 MET A CE 1 O49373 UNP 133 M ATOM 1090 N N . LEU A 1 134 ? 3.469 -16.160 10.104 1.0 93.01 ? 134 LEU A N 1 O49373 UNP 134 L ATOM 1091 C CA . LEU A 1 134 ? 2.138 -15.637 9.789 1.0 93.01 ? 134 LEU A CA 1 O49373 UNP 134 L ATOM 1092 C C . LEU A 1 134 ? 1.125 -16.735 9.440 1.0 93.01 ? 134 LEU A C 1 O49373 UNP 134 L ATOM 1093 C CB . LEU A 1 134 ? 2.243 -14.636 8.628 1.0 93.01 ? 134 LEU A CB 1 O49373 UNP 134 L ATOM 1094 O O . LEU A 1 134 ? -0.062 -16.539 9.666 1.0 93.01 ? 134 LEU A O 1 O49373 UNP 134 L ATOM 1095 C CG . LEU A 1 134 ? 2.997 -13.336 8.960 1.0 93.01 ? 134 LEU A CG 1 O49373 UNP 134 L ATOM 1096 C CD1 . LEU A 1 134 ? 3.218 -12.563 7.663 1.0 93.01 ? 134 LEU A CD1 1 O49373 UNP 134 L ATOM 1097 C CD2 . LEU A 1 134 ? 2.233 -12.438 9.926 1.0 93.01 ? 134 LEU A CD2 1 O49373 UNP 134 L ATOM 1098 N N . HIS A 1 135 ? 1.557 -17.872 8.886 1.0 91.12 ? 135 HIS A N 1 O49373 UNP 135 H ATOM 1099 C CA . HIS A 1 135 ? 0.661 -18.989 8.549 1.0 91.12 ? 135 HIS A CA 1 O49373 UNP 135 H ATOM 1100 C C . HIS A 1 135 ? 0.493 -19.999 9.694 1.0 91.12 ? 135 HIS A C 1 O49373 UNP 135 H ATOM 1101 C CB . HIS A 1 135 ? 1.118 -19.682 7.255 1.0 91.12 ? 135 HIS A CB 1 O49373 UNP 135 H ATOM 1102 O O . HIS A 1 135 ? -0.261 -20.959 9.539 1.0 91.12 ? 135 HIS A O 1 O49373 UNP 135 H ATOM 1103 C CG . HIS A 1 135 ? 1.036 -18.805 6.031 1.0 91.12 ? 135 HIS A CG 1 O49373 UNP 135 H ATOM 1104 C CD2 . HIS A 1 135 ? 0.049 -18.775 5.084 1.0 91.12 ? 135 HIS A CD2 1 O49373 UNP 135 H ATOM 1105 N ND1 . HIS A 1 135 ? 1.966 -17.868 5.668 1.0 91.12 ? 135 HIS A ND1 1 O49373 UNP 135 H ATOM 1106 C CE1 . HIS A 1 135 ? 1.558 -17.277 4.538 1.0 91.12 ? 135 HIS A CE1 1 O49373 UNP 135 H ATOM 1107 N NE2 . HIS A 1 135 ? 0.397 -17.804 4.131 1.0 91.12 ? 135 HIS A NE2 1 O49373 UNP 135 H ATOM 1108 N N . SER A 1 136 ? 1.171 -19.808 10.832 1.0 91.95 ? 136 SER A N 1 O49373 UNP 136 S ATOM 1109 C CA . SER A 1 136 ? 0.956 -20.653 12.011 1.0 91.95 ? 136 SER A CA 1 O49373 UNP 136 S ATOM 1110 C C . SER A 1 136 ? -0.480 -20.505 12.525 1.0 91.95 ? 136 SER A C 1 O49373 UNP 136 S ATOM 1111 C CB . SER A 1 136 ? 1.984 -20.368 13.111 1.0 91.95 ? 136 SER A CB 1 O49373 UNP 136 S ATOM 1112 O O . SER A 1 136 ? -1.054 -19.411 12.510 1.0 91.95 ? 136 SER A O 1 O49373 UNP 136 S ATOM 1113 O OG . SER A 1 136 ? 1.788 -19.097 13.695 1.0 91.95 ? 136 SER A OG 1 O49373 UNP 136 S ATOM 1114 N N . GLN A 1 137 ? -1.085 -21.609 12.974 1.0 90.61 ? 137 GLN A N 1 O49373 UNP 137 Q ATOM 1115 C CA . GLN A 1 137 ? -2.463 -21.585 13.477 1.0 90.61 ? 137 GLN A CA 1 O49373 UNP 137 Q ATOM 1116 C C . GLN A 1 137 ? -2.570 -20.728 14.740 1.0 90.61 ? 137 GLN A C 1 O49373 UNP 137 Q ATOM 1117 C CB . GLN A 1 137 ? -2.939 -23.004 13.805 1.0 90.61 ? 137 GLN A CB 1 O49373 UNP 137 Q ATOM 1118 O O . GLN A 1 137 ? -3.567 -20.044 14.954 1.0 90.61 ? 137 GLN A O 1 O49373 UNP 137 Q ATOM 1119 C CG . GLN A 1 137 ? -3.083 -23.906 12.572 1.0 90.61 ? 137 GLN A CG 1 O49373 UNP 137 Q ATOM 1120 C CD . GLN A 1 137 ? -3.651 -25.278 12.928 1.0 90.61 ? 137 GLN A CD 1 O49373 UNP 137 Q ATOM 1121 N NE2 . GLN A 1 137 ? -3.645 -26.213 12.004 1.0 90.61 ? 137 GLN A NE2 1 O49373 UNP 137 Q ATOM 1122 O OE1 . GLN A 1 137 ? -4.137 -25.528 14.024 1.0 90.61 ? 137 GLN A OE1 1 O49373 UNP 137 Q ATOM 1123 N N . GLU A 1 138 ? -1.523 -20.749 15.557 1.0 91.14 ? 138 GLU A N 1 O49373 UNP 138 E ATOM 1124 C CA . GLU A 1 138 ? -1.362 -19.961 16.769 1.0 91.14 ? 138 GLU A CA 1 O49373 UNP 138 E ATOM 1125 C C . GLU A 1 138 ? -1.449 -18.468 16.451 1.0 91.14 ? 138 GLU A C 1 O49373 UNP 138 E ATOM 1126 C CB . GLU A 1 138 ? -0.003 -20.293 17.414 1.0 91.14 ? 138 GLU A CB 1 O49373 UNP 138 E ATOM 1127 O O . GLU A 1 138 ? -2.277 -17.770 17.033 1.0 91.14 ? 138 GLU A O 1 O49373 UNP 138 E ATOM 1128 C CG . GLU A 1 138 ? 0.137 -21.741 17.918 1.0 91.14 ? 138 GLU A CG 1 O49373 UNP 138 E ATOM 1129 C CD . GLU A 1 138 ? 0.205 -22.802 16.803 1.0 91.14 ? 138 GLU A CD 1 O49373 UNP 138 E ATOM 1130 O OE1 . GLU A 1 138 ? -0.274 -23.925 17.062 1.0 91.14 ? 138 GLU A OE1 1 O49373 UNP 138 E ATOM 1131 O OE2 . GLU A 1 138 ? 0.628 -22.471 15.667 1.0 91.14 ? 138 GLU A OE2 1 O49373 UNP 138 E ATOM 1132 N N . PHE A 1 139 ? -0.672 -17.993 15.471 1.0 92.91 ? 139 PHE A N 1 O49373 UNP 139 F ATOM 1133 C CA . PHE A 1 139 ? -0.704 -16.592 15.059 1.0 92.91 ? 139 PHE A CA 1 O49373 UNP 139 F ATOM 1134 C C . PHE A 1 139 ? -2.049 -16.199 14.438 1.0 92.91 ? 139 PHE A C 1 O49373 UNP 139 F ATOM 1135 C CB . PHE A 1 139 ? 0.439 -16.310 14.081 1.0 92.91 ? 139 PHE A CB 1 O49373 UNP 139 F ATOM 1136 O O . PHE A 1 139 ? -2.555 -15.115 14.708 1.0 92.91 ? 139 PHE A O 1 O49373 UNP 139 F ATOM 1137 C CG . PHE A 1 139 ? 0.513 -14.853 13.684 1.0 92.91 ? 139 PHE A CG 1 O49373 UNP 139 F ATOM 1138 C CD1 . PHE A 1 139 ? -0.130 -14.401 12.516 1.0 92.91 ? 139 PHE A CD1 1 O49373 UNP 139 F ATOM 1139 C CD2 . PHE A 1 139 ? 1.144 -13.932 14.536 1.0 92.91 ? 139 PHE A CD2 1 O49373 UNP 139 F ATOM 1140 C CE1 . PHE A 1 139 ? -0.142 -13.031 12.207 1.0 92.91 ? 139 PHE A CE1 1 O49373 UNP 139 F ATOM 1141 C CE2 . PHE A 1 139 ? 1.129 -12.562 14.230 1.0 92.91 ? 139 PHE A CE2 1 O49373 UNP 139 F ATOM 1142 C CZ . PHE A 1 139 ? 0.495 -12.111 13.060 1.0 92.91 ? 139 PHE A CZ 1 O49373 UNP 139 F ATOM 1143 N N . GLN A 1 140 ? -2.668 -17.068 13.634 1.0 91.51 ? 140 GLN A N 1 O49373 UNP 140 Q ATOM 1144 C CA . GLN A 1 140 ? -3.984 -16.785 13.045 1.0 91.51 ? 140 GLN A CA 1 O49373 UNP 140 Q ATOM 1145 C C . GLN A 1 140 ? -5.076 -16.652 14.118 1.0 91.51 ? 140 GLN A C 1 O49373 UNP 140 Q ATOM 1146 C CB . GLN A 1 140 ? -4.338 -17.876 12.022 1.0 91.51 ? 140 GLN A CB 1 O49373 UNP 140 Q ATOM 1147 O O . GLN A 1 140 ? -5.873 -15.712 14.075 1.0 91.51 ? 140 GLN A O 1 O49373 UNP 140 Q ATOM 1148 C CG . GLN A 1 140 ? -3.465 -17.800 10.758 1.0 91.51 ? 140 GLN A CG 1 O49373 UNP 140 Q ATOM 1149 C CD . GLN A 1 140 ? -3.711 -16.544 9.926 1.0 91.51 ? 140 GLN A CD 1 O49373 UNP 140 Q ATOM 1150 N NE2 . GLN A 1 140 ? -2.728 -16.044 9.220 1.0 91.51 ? 140 GLN A NE2 1 O49373 UNP 140 Q ATOM 1151 O OE1 . GLN A 1 140 ? -4.783 -15.970 9.882 1.0 91.51 ? 140 GLN A OE1 1 O49373 UNP 140 Q ATOM 1152 N N . ARG A 1 141 ? -5.079 -17.536 15.129 1.0 91.51 ? 141 ARG A N 1 O49373 UNP 141 R ATOM 1153 C CA . ARG A 1 141 ? -5.988 -17.435 16.285 1.0 91.51 ? 141 ARG A CA 1 O49373 UNP 141 R ATOM 1154 C C . ARG A 1 141 ? -5.722 -16.168 17.097 1.0 91.51 ? 141 ARG A C 1 O49373 UNP 141 R ATOM 1155 C CB . ARG A 1 141 ? -5.866 -18.666 17.197 1.0 91.51 ? 141 ARG A CB 1 O49373 UNP 141 R ATOM 1156 O O . ARG A 1 141 ? -6.678 -15.474 17.438 1.0 91.51 ? 141 ARG A O 1 O49373 UNP 141 R ATOM 1157 C CG . ARG A 1 141 ? -6.457 -19.955 16.606 1.0 91.51 ? 141 ARG A CG 1 O49373 UNP 141 R ATOM 1158 C CD . ARG A 1 141 ? -6.302 -21.100 17.618 1.0 91.51 ? 141 ARG A CD 1 O49373 UNP 141 R ATOM 1159 N NE . ARG A 1 141 ? -6.467 -22.420 16.977 1.0 91.51 ? 141 ARG A NE 1 O49373 UNP 141 R ATOM 1160 N NH1 . ARG A 1 141 ? -4.473 -23.377 17.628 1.0 91.51 ? 141 ARG A NH1 1 O49373 UNP 141 R ATOM 1161 N NH2 . ARG A 1 141 ? -5.724 -24.351 16.054 1.0 91.51 ? 141 ARG A NH2 1 O49373 UNP 141 R ATOM 1162 C CZ . ARG A 1 141 ? -5.557 -23.379 16.903 1.0 91.51 ? 141 ARG A CZ 1 O49373 UNP 141 R ATOM 1163 N N . PHE A 1 142 ? -4.453 -15.853 17.365 1.0 93.80 ? 142 PHE A N 1 O49373 UNP 142 F ATOM 1164 C CA . PHE A 1 142 ? -4.058 -14.612 18.037 1.0 93.80 ? 142 PHE A CA 1 O49373 UNP 142 F ATOM 1165 C C . PHE A 1 142 ? -4.551 -13.386 17.271 1.0 93.80 ? 142 PHE A C 1 O49373 UNP 142 F ATOM 1166 C CB . PHE A 1 142 ? -2.529 -14.553 18.159 1.0 93.80 ? 142 PHE A CB 1 O49373 UNP 142 F ATOM 1167 O O . PHE A 1 142 ? -5.151 -12.481 17.837 1.0 93.80 ? 142 PHE A O 1 O49373 UNP 142 F ATOM 1168 C CG . PHE A 1 142 ? -1.993 -13.361 18.930 1.0 93.80 ? 142 PHE A CG 1 O49373 UNP 142 F ATOM 1169 C CD1 . PHE A 1 142 ? -0.895 -12.640 18.423 1.0 93.80 ? 142 PHE A CD1 1 O49373 UNP 142 F ATOM 1170 C CD2 . PHE A 1 142 ? -2.566 -12.977 20.160 1.0 93.80 ? 142 PHE A CD2 1 O49373 UNP 142 F ATOM 1171 C CE1 . PHE A 1 142 ? -0.387 -11.538 19.133 1.0 93.80 ? 142 PHE A CE1 1 O49373 UNP 142 F ATOM 1172 C CE2 . PHE A 1 142 ? -2.071 -11.861 20.855 1.0 93.80 ? 142 PHE A CE2 1 O49373 UNP 142 F ATOM 1173 C CZ . PHE A 1 142 ? -0.984 -11.138 20.339 1.0 93.80 ? 142 PHE A CZ 1 O49373 UNP 142 F ATOM 1174 N N . SER A 1 143 ? -4.379 -13.393 15.952 1.0 93.46 ? 143 SER A N 1 O49373 UNP 143 S ATOM 1175 C CA . SER A 1 143 ? -4.786 -12.290 15.099 1.0 93.46 ? 143 SER A CA 1 O49373 UNP 143 S ATOM 1176 C C . SER A 1 143 ? -6.290 -12.051 15.106 1.0 93.46 ? 143 SER A C 1 O49373 UNP 143 S ATOM 1177 C CB . SER A 1 143 ? -4.247 -12.501 13.692 1.0 93.46 ? 143 SER A CB 1 O49373 UNP 143 S ATOM 1178 O O . SER A 1 143 ? -6.742 -10.913 15.266 1.0 93.46 ? 143 SER A O 1 O49373 UNP 143 S ATOM 1179 O OG . SER A 1 143 ? -4.292 -11.259 13.041 1.0 93.46 ? 143 SER A OG 1 O49373 UNP 143 S ATOM 1180 N N . MET A 1 144 ? -7.068 -13.128 15.011 1.0 91.50 ? 144 MET A N 1 O49373 UNP 144 M ATOM 1181 C CA . MET A 1 144 ? -8.523 -13.057 15.085 1.0 91.50 ? 144 MET A CA 1 O49373 UNP 144 M ATOM 1182 C C . MET A 1 144 ? -9.009 -12.581 16.462 1.0 91.50 ? 144 MET A C 1 O49373 UNP 144 M ATOM 1183 C CB . MET A 1 144 ? -9.097 -14.435 14.729 1.0 91.50 ? 144 MET A CB 1 O49373 UNP 144 M ATOM 1184 O O . MET A 1 144 ? -9.922 -11.753 16.541 1.0 91.50 ? 144 MET A O 1 O49373 UNP 144 M ATOM 1185 C CG . MET A 1 144 ? -10.627 -14.411 14.632 1.0 91.50 ? 144 MET A CG 1 O49373 UNP 144 M ATOM 1186 S SD . MET A 1 144 ? -11.311 -13.240 13.425 1.0 91.50 ? 144 MET A SD 1 O49373 UNP 144 M ATOM 1187 C CE . MET A 1 144 ? -10.782 -14.031 11.883 1.0 91.50 ? 144 MET A CE 1 O49373 UNP 144 M ATOM 1188 N N . SER A 1 145 ? -8.399 -13.062 17.551 1.0 92.36 ? 145 SER A N 1 O49373 UNP 145 S ATOM 1189 C CA . SER A 1 145 ? -8.792 -12.675 18.910 1.0 92.36 ? 145 SER A CA 1 O49373 UNP 145 S ATOM 1190 C C . SER A 1 145 ? -8.447 -11.215 19.214 1.0 92.36 ? 145 SER A C 1 O49373 UNP 145 S ATOM 1191 C CB . SER A 1 145 ? -8.189 -13.626 19.949 1.0 92.36 ? 145 SER A CB 1 O49373 UNP 145 S ATOM 1192 O O . SER A 1 145 ? -9.302 -10.489 19.726 1.0 92.36 ? 145 SER A O 1 O49373 UNP 145 S ATOM 1193 O OG . SER A 1 145 ? -6.797 -13.448 20.077 1.0 92.36 ? 145 SER A OG 1 O49373 UNP 145 S ATOM 1194 N N . THR A 1 146 ? -7.256 -10.747 18.823 1.0 94.45 ? 146 THR A N 1 O49373 UNP 146 T ATOM 1195 C CA . THR A 1 146 ? -6.857 -9.337 18.924 1.0 94.45 ? 146 THR A CA 1 O49373 UNP 146 T ATOM 1196 C C . THR A 1 146 ? -7.832 -8.442 18.173 1.0 94.45 ? 146 THR A C 1 O49373 UNP 146 T ATOM 1197 C CB . THR A 1 146 ? -5.445 -9.120 18.360 1.0 94.45 ? 146 THR A CB 1 O49373 UNP 146 T ATOM 1198 O O . THR A 1 146 ? -8.320 -7.465 18.739 1.0 94.45 ? 146 THR A O 1 O49373 UNP 146 T ATOM 1199 C CG2 . THR A 1 146 ? -5.002 -7.657 18.376 1.0 94.45 ? 146 THR A CG2 1 O49373 UNP 146 T ATOM 1200 O OG1 . THR A 1 146 ? -4.499 -9.824 19.121 1.0 94.45 ? 146 THR A OG1 1 O49373 UNP 146 T ATOM 1201 N N . MET A 1 147 ? -8.162 -8.788 16.927 1.0 93.01 ? 147 MET A N 1 O49373 UNP 147 M ATOM 1202 C CA . MET A 1 147 ? -9.077 -7.992 16.115 1.0 93.01 ? 147 MET A CA 1 O49373 UNP 147 M ATOM 1203 C C . MET A 1 147 ? -10.478 -7.931 16.725 1.0 93.01 ? 147 MET A C 1 O49373 UNP 147 M ATOM 1204 C CB . MET A 1 147 ? -9.139 -8.588 14.715 1.0 93.01 ? 147 MET A CB 1 O49373 UNP 147 M ATOM 1205 O O . MET A 1 147 ? -11.031 -6.846 16.876 1.0 93.01 ? 147 MET A O 1 O49373 UNP 147 M ATOM 1206 C CG . MET A 1 147 ? -9.942 -7.689 13.774 1.0 93.01 ? 147 MET A CG 1 O49373 UNP 147 M ATOM 1207 S SD . MET A 1 147 ? -10.429 -8.514 12.256 1.0 93.01 ? 147 MET A SD 1 O49373 UNP 147 M ATOM 1208 C CE . MET A 1 147 ? -8.858 -9.241 11.760 1.0 93.01 ? 147 MET A CE 1 O49373 UNP 147 M ATOM 1209 N N . THR A 1 148 ? -11.035 -9.079 17.117 1.0 92.30 ? 148 THR A N 1 O49373 UNP 148 T ATOM 1210 C CA . THR A 1 148 ? -12.372 -9.154 17.725 1.0 92.30 ? 148 THR A CA 1 O49373 UNP 148 T ATOM 1211 C C . THR A 1 148 ? -12.428 -8.356 19.028 1.0 92.30 ? 148 THR A C 1 O49373 UNP 148 T ATOM 1212 C CB . THR A 1 148 ? -12.759 -10.616 17.997 1.0 92.30 ? 148 THR A CB 1 O49373 UNP 148 T ATOM 1213 O O . THR A 1 148 ? -13.383 -7.619 19.271 1.0 92.30 ? 148 THR A O 1 O49373 UNP 148 T ATOM 1214 C CG2 . THR A 1 148 ? -14.184 -10.751 18.532 1.0 92.30 ? 148 THR A CG2 1 O49373 UNP 148 T ATOM 1215 O OG1 . THR A 1 148 ? -12.693 -11.370 16.808 1.0 92.30 ? 148 THR A OG1 1 O49373 UNP 148 T ATOM 1216 N N . SER A 1 149 ? -11.380 -8.453 19.851 1.0 94.49 ? 149 SER A N 1 O49373 UNP 149 S ATOM 1217 C CA . SER A 1 149 ? -11.254 -7.685 21.091 1.0 94.49 ? 149 SER A CA 1 O49373 UNP 149 S ATOM 1218 C C . SER A 1 149 ? -11.201 -6.180 20.818 1.0 94.49 ? 149 SER A C 1 O49373 UNP 149 S ATOM 1219 C CB . SER A 1 149 ? -10.006 -8.145 21.848 1.0 94.49 ? 149 SER A CB 1 O49373 UNP 149 S ATOM 1220 O O . SER A 1 149 ? -11.986 -5.420 21.383 1.0 94.49 ? 149 SER A O 1 O49373 UNP 149 S ATOM 1221 O OG . SER A 1 149 ? -9.927 -7.474 23.086 1.0 94.49 ? 149 SER A OG 1 O49373 UNP 149 S ATOM 1222 N N . LYS A 1 150 ? -10.341 -5.736 19.892 1.0 95.48 ? 150 LYS A N 1 O49373 UNP 150 K ATOM 1223 C CA . LYS A 1 150 ? -10.205 -4.315 19.540 1.0 95.48 ? 150 LYS A CA 1 O49373 UNP 150 K ATOM 1224 C C . LYS A 1 150 ? -11.449 -3.732 18.889 1.0 95.48 ? 150 LYS A C 1 O49373 UNP 150 K ATOM 1225 C CB . LYS A 1 150 ? -8.973 -4.122 18.636 1.0 95.48 ? 150 LYS A CB 1 O49373 UNP 150 K ATOM 1226 O O . LYS A 1 150 ? -11.763 -2.563 19.104 1.0 95.48 ? 150 LYS A O 1 O49373 UNP 150 K ATOM 1227 C CG . LYS A 1 150 ? -7.675 -4.073 19.452 1.0 95.48 ? 150 LYS A CG 1 O49373 UNP 150 K ATOM 1228 C CD . LYS A 1 150 ? -7.598 -2.740 20.208 1.0 95.48 ? 150 LYS A CD 1 O49373 UNP 150 K ATOM 1229 C CE . LYS A 1 150 ? -6.417 -2.677 21.159 1.0 95.48 ? 150 LYS A CE 1 O49373 UNP 150 K ATOM 1230 N NZ . LYS A 1 150 ? -6.374 -1.352 21.812 1.0 95.48 ? 150 LYS A NZ 1 O49373 UNP 150 K ATOM 1231 N N . LEU A 1 151 ? -12.175 -4.544 18.131 1.0 94.93 ? 151 LEU A N 1 O49373 UNP 151 L ATOM 1232 C CA . LEU A 1 151 ? -13.459 -4.164 17.565 1.0 94.93 ? 151 LEU A CA 1 O49373 UNP 151 L ATOM 1233 C C . LEU A 1 151 ? -14.472 -3.907 18.689 1.0 94.93 ? 151 LEU A C 1 O49373 UNP 151 L ATOM 1234 C CB . LEU A 1 151 ? -13.907 -5.286 16.615 1.0 94.93 ? 151 LEU A CB 1 O49373 UNP 151 L ATOM 1235 O O . LEU A 1 151 ? -15.019 -2.812 18.789 1.0 94.93 ? 151 LEU A O 1 O49373 UNP 151 L ATOM 1236 C CG . LEU A 1 151 ? -15.123 -4.911 15.759 1.0 94.93 ? 151 LEU A CG 1 O49373 UNP 151 L ATOM 1237 C CD1 . LEU A 1 151 ? -14.677 -4.028 14.593 1.0 94.93 ? 151 LEU A CD1 1 O49373 UNP 151 L ATOM 1238 C CD2 . LEU A 1 151 ? -15.750 -6.191 15.214 1.0 94.93 ? 151 LEU A CD2 1 O49373 UNP 151 L ATOM 1239 N N . LYS A 1 152 ? -14.649 -4.890 19.579 1.0 94.19 ? 152 LYS A N 1 O49373 UNP 152 K ATOM 1240 C CA . LYS A 1 152 ? -15.649 -4.872 20.654 1.0 94.19 ? 152 LYS A CA 1 O49373 UNP 152 K ATOM 1241 C C . LYS A 1 152 ? -15.372 -3.833 21.742 1.0 94.19 ? 152 LYS A C 1 O49373 UNP 152 K ATOM 1242 C CB . LYS A 1 152 ? -15.722 -6.285 21.250 1.0 94.19 ? 152 LYS A CB 1 O49373 UNP 152 K ATOM 1243 O O . LYS A 1 152 ? -16.311 -3.225 22.242 1.0 94.19 ? 152 LYS A O 1 O49373 UNP 152 K ATOM 1244 C CG . LYS A 1 152 ? -16.794 -6.404 22.340 1.0 94.19 ? 152 LYS A CG 1 O49373 UNP 152 K ATOM 1245 C CD . LYS A 1 152 ? -16.844 -7.830 22.889 1.0 94.19 ? 152 LYS A CD 1 O49373 UNP 152 K ATOM 1246 C CE . LYS A 1 152 ? -17.879 -7.900 24.013 1.0 94.19 ? 152 LYS A CE 1 O49373 UNP 152 K ATOM 1247 N NZ . LYS A 1 152 ? -17.794 -9.194 24.730 1.0 94.19 ? 152 LYS A NZ 1 O49373 UNP 152 K ATOM 1248 N N . TYR A 1 153 ? -14.113 -3.664 22.141 1.0 95.09 ? 153 TYR A N 1 O49373 UNP 153 Y ATOM 1249 C CA . TYR A 1 153 ? -13.726 -2.830 23.287 1.0 95.09 ? 153 TYR A CA 1 O49373 UNP 153 Y ATOM 1250 C C . TYR A 1 153 ? -13.057 -1.506 22.895 1.0 95.09 ? 153 TYR A C 1 O49373 UNP 153 Y ATOM 1251 C CB . TYR A 1 153 ? -12.840 -3.648 24.239 1.0 95.09 ? 153 TYR A CB 1 O49373 UNP 153 Y ATOM 1252 O O . TYR A 1 153 ? -12.769 -0.701 23.774 1.0 95.09 ? 153 TYR A O 1 O49373 UNP 153 Y ATOM 1253 C CG . TYR A 1 153 ? -13.500 -4.900 24.791 1.0 95.09 ? 153 TYR A CG 1 O49373 UNP 153 Y ATOM 1254 C CD1 . TYR A 1 153 ? -14.574 -4.785 25.693 1.0 95.09 ? 153 TYR A CD1 1 O49373 UNP 153 Y ATOM 1255 C CD2 . TYR A 1 153 ? -13.034 -6.175 24.418 1.0 95.09 ? 153 TYR A CD2 1 O49373 UNP 153 Y ATOM 1256 C CE1 . TYR A 1 153 ? -15.177 -5.939 26.228 1.0 95.09 ? 153 TYR A CE1 1 O49373 UNP 153 Y ATOM 1257 C CE2 . TYR A 1 153 ? -13.649 -7.335 24.929 1.0 95.09 ? 153 TYR A CE2 1 O49373 UNP 153 Y ATOM 1258 O OH . TYR A 1 153 ? -15.321 -8.326 26.350 1.0 95.09 ? 153 TYR A OH 1 O49373 UNP 153 Y ATOM 1259 C CZ . TYR A 1 153 ? -14.718 -7.216 25.841 1.0 95.09 ? 153 TYR A CZ 1 O49373 UNP 153 Y ATOM 1260 N N . GLY A 1 154 ? -12.808 -1.273 21.604 1.0 95.57 ? 154 GLY A N 1 O49373 UNP 154 G ATOM 1261 C CA . GLY A 1 154 ? -12.219 -0.033 21.093 1.0 95.57 ? 154 GLY A CA 1 O49373 UNP 154 G ATOM 1262 C C . GLY A 1 154 ? -13.124 0.657 20.077 1.0 95.57 ? 154 GLY A C 1 O49373 UNP 154 G ATOM 1263 O O . GLY A 1 154 ? -13.695 1.705 20.366 1.0 95.57 ? 154 GLY A O 1 O49373 UNP 154 G ATOM 1264 N N . LEU A 1 155 ? -13.284 0.054 18.893 1.0 96.42 ? 155 LEU A N 1 O49373 UNP 155 L ATOM 1265 C CA . LEU A 1 155 ? -13.996 0.692 17.779 1.0 96.42 ? 155 LEU A CA 1 O49373 UNP 155 L ATOM 1266 C C . LEU A 1 155 ? -15.488 0.906 18.068 1.0 96.42 ? 155 LEU A C 1 O49373 UNP 155 L ATOM 1267 C CB . LEU A 1 155 ? -13.777 -0.120 16.487 1.0 96.42 ? 155 LEU A CB 1 O49373 UNP 155 L ATOM 1268 O O . LEU A 1 155 ? -15.986 2.012 17.887 1.0 96.42 ? 155 LEU A O 1 O49373 UNP 155 L ATOM 1269 C CG . LEU A 1 155 ? -14.382 0.536 15.228 1.0 96.42 ? 155 LEU A CG 1 O49373 UNP 155 L ATOM 1270 C CD1 . LEU A 1 155 ? -13.761 1.901 14.933 1.0 96.42 ? 155 LEU A CD1 1 O49373 UNP 155 L ATOM 1271 C CD2 . LEU A 1 155 ? -14.155 -0.352 14.005 1.0 96.42 ? 155 LEU A CD2 1 O49373 UNP 155 L ATOM 1272 N N . VAL A 1 156 ? -16.192 -0.127 18.536 1.0 95.91 ? 156 VAL A N 1 O49373 UNP 156 V ATOM 1273 C CA . VAL A 1 156 ? -17.641 -0.063 18.796 1.0 95.91 ? 156 VAL A CA 1 O49373 UNP 156 V ATOM 1274 C C . VAL A 1 156 ? -17.996 0.966 19.883 1.0 95.91 ? 156 VAL A C 1 O49373 UNP 156 V ATOM 1275 C CB . VAL A 1 156 ? -18.208 -1.471 19.079 1.0 95.91 ? 156 VAL A CB 1 O49373 UNP 156 V ATOM 1276 O O . VAL A 1 156 ? -18.863 1.802 19.628 1.0 95.91 ? 156 VAL A O 1 O49373 UNP 156 V ATOM 1277 C CG1 . VAL A 1 156 ? -19.621 -1.447 19.673 1.0 95.91 ? 156 VAL A CG1 1 O49373 UNP 156 V ATOM 1278 C CG2 . VAL A 1 156 ? -18.233 -2.295 17.789 1.0 95.91 ? 156 VAL A CG2 1 O49373 UNP 156 V ATOM 1279 N N . PRO A 1 157 ? -17.342 0.992 21.067 1.0 96.41 ? 157 PRO A N 1 O49373 UNP 157 P ATOM 1280 C CA . PRO A 1 157 ? -17.596 2.026 22.071 1.0 96.41 ? 157 PRO A CA 1 O49373 UNP 157 P ATOM 1281 C C . PRO A 1 157 ? -17.352 3.444 21.552 1.0 96.41 ? 157 PRO A C 1 O49373 UNP 157 P ATOM 1282 C CB . PRO A 1 157 ? -16.671 1.703 23.248 1.0 96.41 ? 157 PRO A CB 1 O49373 UNP 157 P ATOM 1283 O O . PRO A 1 157 ? -18.150 4.335 21.831 1.0 96.41 ? 157 PRO A O 1 O49373 UNP 157 P ATOM 1284 C CG . PRO A 1 157 ? -16.482 0.195 23.135 1.0 96.41 ? 157 PRO A CG 1 O49373 UNP 157 P ATOM 1285 C CD . PRO A 1 157 ? -16.460 -0.022 21.626 1.0 96.41 ? 157 PRO A CD 1 O49373 UNP 157 P ATOM 1286 N N . LEU A 1 158 ? -16.297 3.644 20.754 1.0 96.64 ? 158 LEU A N 1 O49373 UNP 158 L ATOM 1287 C CA . LEU A 1 158 ? -16.006 4.941 20.151 1.0 96.64 ? 158 LEU A CA 1 O49373 UNP 158 L ATOM 1288 C C . LEU A 1 158 ? -17.111 5.366 19.177 1.0 96.64 ? 158 LEU A C 1 O49373 UNP 158 L ATOM 1289 C CB . LEU A 1 158 ? -14.612 4.878 19.507 1.0 96.64 ? 158 LEU A CB 1 O49373 UNP 158 L ATOM 1290 O O . LEU A 1 158 ? -17.643 6.464 19.300 1.0 96.64 ? 158 LEU A O 1 O49373 UNP 158 L ATOM 1291 C CG . LEU A 1 158 ? -14.175 6.225 18.902 1.0 96.64 ? 158 LEU A CG 1 O49373 UNP 158 L ATOM 1292 C CD1 . LEU A 1 158 ? -12.688 6.445 19.145 1.0 96.64 ? 158 LEU A CD1 1 O49373 UNP 158 L ATOM 1293 C CD2 . LEU A 1 158 ? -14.418 6.283 17.391 1.0 96.64 ? 158 LEU A CD2 1 O49373 UNP 158 L ATOM 1294 N N . LEU A 1 159 ? -17.511 4.494 18.248 1.0 97.03 ? 159 LEU A N 1 O49373 UNP 159 L ATOM 1295 C CA . LEU A 1 159 ? -18.589 4.806 17.305 1.0 97.03 ? 159 LEU A CA 1 O49373 UNP 159 L ATOM 1296 C C . LEU A 1 159 ? -19.925 5.054 18.017 1.0 97.03 ? 159 LEU A C 1 O49373 UNP 159 L ATOM 1297 C CB . LEU A 1 159 ? -18.734 3.672 16.277 1.0 97.03 ? 159 LEU A CB 1 O49373 UNP 159 L ATOM 1298 O O . LEU A 1 159 ? -20.671 5.938 17.608 1.0 97.03 ? 159 LEU A O 1 O49373 UNP 159 L ATOM 1299 C CG . LEU A 1 159 ? -17.552 3.513 15.305 1.0 97.03 ? 159 LEU A CG 1 O49373 UNP 159 L ATOM 1300 C CD1 . LEU A 1 159 ? -17.810 2.305 14.405 1.0 97.03 ? 159 LEU A CD1 1 O49373 UNP 159 L ATOM 1301 C CD2 . LEU A 1 159 ? -17.342 4.739 14.415 1.0 97.03 ? 159 LEU A CD2 1 O49373 UNP 159 L ATOM 1302 N N . ASN A 1 160 ? -20.216 4.320 19.095 1.0 96.42 ? 160 ASN A N 1 O49373 UNP 160 N ATOM 1303 C CA . ASN A 1 160 ? -21.408 4.544 19.914 1.0 96.42 ? 160 ASN A CA 1 O49373 UNP 160 N ATOM 1304 C C . ASN A 1 160 ? -21.412 5.929 20.558 1.0 96.42 ? 160 ASN A C 1 O49373 UNP 160 N ATOM 1305 C CB . ASN A 1 160 ? -21.509 3.456 20.994 1.0 96.42 ? 160 ASN A CB 1 O49373 UNP 160 N ATOM 1306 O O . ASN A 1 160 ? -22.427 6.612 20.484 1.0 96.42 ? 160 ASN A O 1 O49373 UNP 160 N ATOM 1307 C CG . ASN A 1 160 ? -21.889 2.103 20.439 1.0 96.42 ? 160 ASN A CG 1 O49373 UNP 160 N ATOM 1308 N ND2 . ASN A 1 160 ? -21.772 1.062 21.226 1.0 96.42 ? 160 ASN A ND2 1 O49373 UNP 160 N ATOM 1309 O OD1 . ASN A 1 160 ? -22.362 1.956 19.325 1.0 96.42 ? 160 ASN A OD1 1 O49373 UNP 160 N ATOM 1310 N N . HIS A 1 161 ? -20.283 6.346 21.133 1.0 96.33 ? 161 HIS A N 1 O49373 UNP 161 H ATOM 1311 C CA . HIS A 1 161 ? -20.147 7.662 21.746 1.0 96.33 ? 161 HIS A CA 1 O49373 UNP 161 H ATOM 1312 C C . HIS A 1 161 ? -20.406 8.789 20.733 1.0 96.33 ? 161 HIS A C 1 O49373 UNP 161 H ATOM 1313 C CB . HIS A 1 161 ? -18.750 7.759 22.371 1.0 96.33 ? 161 HIS A CB 1 O49373 UNP 161 H ATOM 1314 O O . HIS A 1 161 ? -21.269 9.634 20.955 1.0 96.33 ? 161 HIS A O 1 O49373 UNP 161 H ATOM 1315 C CG . HIS A 1 161 ? -18.463 9.124 22.928 1.0 96.33 ? 161 HIS A CG 1 O49373 UNP 161 H ATOM 1316 C CD2 . HIS A 1 161 ? -17.658 10.077 22.365 1.0 96.33 ? 161 HIS A CD2 1 O49373 UNP 161 H ATOM 1317 N ND1 . HIS A 1 161 ? -19.045 9.687 24.040 1.0 96.33 ? 161 HIS A ND1 1 O49373 UNP 161 H ATOM 1318 C CE1 . HIS A 1 161 ? -18.592 10.946 24.149 1.0 96.33 ? 161 HIS A CE1 1 O49373 UNP 161 H ATOM 1319 N NE2 . HIS A 1 161 ? -17.724 11.219 23.164 1.0 96.33 ? 161 HIS A NE2 1 O49373 UNP 161 H ATOM 1320 N N . PHE A 1 162 ? -19.742 8.761 19.572 1.0 95.78 ? 162 PHE A N 1 O49373 UNP 162 F ATOM 1321 C CA . PHE A 1 162 ? -19.949 9.780 18.533 1.0 95.78 ? 162 PHE A CA 1 O49373 UNP 162 F ATOM 1322 C C . PHE A 1 162 ? -21.356 9.728 17.911 1.0 95.78 ? 162 PHE A C 1 O49373 UNP 162 F ATOM 1323 C CB . PHE A 1 162 ? -18.854 9.659 17.464 1.0 95.78 ? 162 PHE A CB 1 O49373 UNP 162 F ATOM 1324 O O . PHE A 1 162 ? -21.874 10.759 17.485 1.0 95.78 ? 162 PHE A O 1 O49373 UNP 162 F ATOM 1325 C CG . PHE A 1 162 ? -17.541 10.302 17.875 1.0 95.78 ? 162 PHE A CG 1 O49373 UNP 162 F ATOM 1326 C CD1 . PHE A 1 162 ? -17.307 11.657 17.583 1.0 95.78 ? 162 PHE A CD1 1 O49373 UNP 162 F ATOM 1327 C CD2 . PHE A 1 162 ? -16.562 9.571 18.574 1.0 95.78 ? 162 PHE A CD2 1 O49373 UNP 162 F ATOM 1328 C CE1 . PHE A 1 162 ? -16.119 12.279 18.004 1.0 95.78 ? 162 PHE A CE1 1 O49373 UNP 162 F ATOM 1329 C CE2 . PHE A 1 162 ? -15.374 10.190 19.002 1.0 95.78 ? 162 PHE A CE2 1 O49373 UNP 162 F ATOM 1330 C CZ . PHE A 1 162 ? -15.156 11.549 18.723 1.0 95.78 ? 162 PHE A CZ 1 O49373 UNP 162 F ATOM 1331 N N . ALA A 1 163 ? -21.995 8.553 17.886 1.0 95.54 ? 163 ALA A N 1 O49373 UNP 163 A ATOM 1332 C CA . ALA A 1 163 ? -23.377 8.414 17.430 1.0 95.54 ? 163 ALA A CA 1 O49373 UNP 163 A ATOM 1333 C C . ALA A 1 163 ? -24.400 9.006 18.408 1.0 95.54 ? 163 ALA A C 1 O49373 UNP 163 A ATOM 1334 C CB . ALA A 1 163 ? -23.674 6.934 17.150 1.0 95.54 ? 163 ALA A CB 1 O49373 UNP 163 A ATOM 1335 O O . ALA A 1 163 ? -25.445 9.480 17.971 1.0 95.54 ? 163 ALA A O 1 O49373 UNP 163 A ATOM 1336 N N . GLU A 1 164 ? -24.114 8.965 19.709 1.0 95.53 ? 164 GLU A N 1 O49373 UNP 164 E ATOM 1337 C CA . GLU A 1 164 ? -24.966 9.526 20.764 1.0 95.53 ? 164 GLU A CA 1 O49373 UNP 164 E ATOM 1338 C C . GLU A 1 164 ? -24.817 11.050 20.857 1.0 95.53 ? 164 GLU A C 1 O49373 UNP 164 E ATOM 1339 C CB . GLU A 1 164 ? -24.642 8.818 22.095 1.0 95.53 ? 164 GLU A CB 1 O49373 UNP 164 E ATOM 1340 O O . GLU A 1 164 ? -25.818 11.755 20.953 1.0 95.53 ? 164 GLU A O 1 O49373 UNP 164 E ATOM 1341 C CG . GLU A 1 164 ? -25.253 7.403 22.107 1.0 95.53 ? 164 GLU A CG 1 O49373 UNP 164 E ATOM 1342 C CD . GLU A 1 164 ? -24.671 6.433 23.149 1.0 95.53 ? 164 GLU A CD 1 O49373 UNP 164 E ATOM 1343 O OE1 . GLU A 1 164 ? -24.873 5.202 22.927 1.0 95.53 ? 164 GLU A OE1 1 O49373 UNP 164 E ATOM 1344 O OE2 . GLU A 1 164 ? -24.048 6.873 24.138 1.0 95.53 ? 164 GLU A OE2 1 O49373 UNP 164 E ATOM 1345 N N . GLU A 1 165 ? -23.592 11.564 20.732 1.0 94.22 ? 165 GLU A N 1 O49373 UNP 165 E ATOM 1346 C CA . GLU A 1 165 ? -23.314 13.008 20.726 1.0 94.22 ? 165 GLU A CA 1 O49373 UNP 165 E ATOM 1347 C C . GLU A 1 165 ? -23.737 13.699 19.416 1.0 94.22 ? 165 GLU A C 1 O49373 UNP 165 E ATOM 1348 C CB . GLU A 1 165 ? -21.809 13.217 20.964 1.0 94.22 ? 165 GLU A CB 1 O49373 UNP 165 E ATOM 1349 O O . GLU A 1 165 ? -23.905 14.918 19.370 1.0 94.22 ? 165 GLU A O 1 O49373 UNP 165 E ATOM 1350 C CG . GLU A 1 165 ? -21.337 12.816 22.371 1.0 94.22 ? 165 GLU A CG 1 O49373 UNP 165 E ATOM 1351 C CD . GLU A 1 165 ? -21.954 13.673 23.488 1.0 94.22 ? 165 GLU A CD 1 O49373 UNP 165 E ATOM 1352 O OE1 . GLU A 1 165 ? -22.241 13.102 24.565 1.0 94.22 ? 165 GLU A OE1 1 O49373 UNP 165 E ATOM 1353 O OE2 . GLU A 1 165 ? -22.098 14.899 23.274 1.0 94.22 ? 165 GLU A OE2 1 O49373 UNP 165 E ATOM 1354 N N . GLY A 1 166 ? -23.880 12.946 18.318 1.0 91.54 ? 166 GLY A N 1 O49373 UNP 166 G ATOM 1355 C CA . GLY A 1 166 ? -24.196 13.500 16.997 1.0 91.54 ? 166 GLY A CA 1 O49373 UNP 166 G ATOM 1356 C C . GLY A 1 166 ? -23.088 14.398 16.428 1.0 91.54 ? 166 GLY A C 1 O49373 UNP 166 G ATOM 1357 O O . GLY A 1 166 ? -23.357 15.266 15.593 1.0 91.54 ? 166 GLY A O 1 O49373 UNP 166 G ATOM 1358 N N . THR A 1 167 ? -21.846 14.213 16.882 1.0 93.44 ? 167 THR A N 1 O49373 UNP 167 T ATOM 1359 C CA . THR A 1 167 ? -20.683 15.020 16.493 1.0 93.44 ? 167 THR A CA 1 O49373 UNP 167 T ATOM 1360 C C . THR A 1 167 ? -19.945 14.430 15.289 1.0 93.44 ? 167 THR A C 1 O49373 UNP 167 T ATOM 1361 C CB . THR A 1 167 ? -19.730 15.243 17.679 1.0 93.44 ? 167 THR A CB 1 O49373 UNP 167 T ATOM 1362 O O . THR A 1 167 ? -20.143 13.281 14.888 1.0 93.44 ? 167 THR A O 1 O49373 UNP 167 T ATOM 1363 C CG2 . THR A 1 167 ? -20.344 16.143 18.748 1.0 93.44 ? 167 THR A CG2 1 O49373 UNP 167 T ATOM 1364 O OG1 . THR A 1 167 ? -19.390 14.026 18.287 1.0 93.44 ? 167 THR A OG1 1 O49373 UNP 167 T ATOM 1365 N N . THR A 1 168 ? -19.098 15.247 14.658 1.0 94.36 ? 168 THR A N 1 O49373 UNP 168 T ATOM 1366 C CA . THR A 1 168 ? -18.289 14.818 13.512 1.0 94.36 ? 168 THR A CA 1 O49373 UNP 168 T ATOM 1367 C C . THR A 1 168 ? -17.069 14.014 13.950 1.0 94.36 ? 168 THR A C 1 O49373 UNP 168 T ATOM 1368 C CB . THR A 1 168 ? -17.820 16.001 12.661 1.0 94.36 ? 168 THR A CB 1 O49373 UNP 168 T ATOM 1369 O O . THR A 1 168 ? -16.397 14.385 14.911 1.0 94.36 ? 168 THR A O 1 O49373 UNP 168 T ATOM 1370 C CG2 . THR A 1 168 ? -18.987 16.723 11.987 1.0 94.36 ? 168 THR A CG2 1 O49373 UNP 168 T ATOM 1371 O OG1 . THR A 1 168 ? -17.140 16.935 13.469 1.0 94.36 ? 168 THR A OG1 1 O49373 UNP 168 T ATOM 1372 N N . LEU A 1 169 ? -16.734 12.977 13.186 1.0 95.04 ? 169 LEU A N 1 O49373 UNP 169 L ATOM 1373 C CA . LEU A 1 169 ? -15.612 12.074 13.433 1.0 95.04 ? 169 LEU A CA 1 O49373 UNP 169 L ATOM 1374 C C . LEU A 1 169 ? -14.750 11.933 12.171 1.0 95.04 ? 169 LEU A C 1 O49373 UNP 169 L ATOM 1375 C CB . LEU A 1 169 ? -16.215 10.730 13.874 1.0 95.04 ? 169 LEU A CB 1 O49373 UNP 169 L ATOM 1376 O O . LEU A 1 169 ? -15.283 11.710 11.085 1.0 95.04 ? 169 LEU A O 1 O49373 UNP 169 L ATOM 1377 C CG . LEU A 1 169 ? -15.212 9.613 14.205 1.0 95.04 ? 169 LEU A CG 1 O49373 UNP 169 L ATOM 1378 C CD1 . LEU A 1 169 ? -14.340 9.978 15.406 1.0 95.04 ? 169 LEU A CD1 1 O49373 UNP 169 L ATOM 1379 C CD2 . LEU A 1 169 ? -16.014 8.347 14.518 1.0 95.04 ? 169 LEU A CD2 1 O49373 UNP 169 L ATOM 1380 N N . ASP A 1 170 ? -13.422 11.998 12.306 1.0 95.76 ? 170 ASP A N 1 O49373 UNP 170 D ATOM 1381 C CA . ASP A 1 170 ? -12.510 11.648 11.209 1.0 95.76 ? 170 ASP A CA 1 O49373 UNP 170 D ATOM 1382 C C . ASP A 1 170 ? -12.320 10.129 11.137 1.0 95.76 ? 170 ASP A C 1 O49373 UNP 170 D ATOM 1383 C CB . ASP A 1 170 ? -11.158 12.363 11.331 1.0 95.76 ? 170 ASP A CB 1 O49373 UNP 170 D ATOM 1384 O O . ASP A 1 170 ? -11.516 9.542 11.870 1.0 95.76 ? 170 ASP A O 1 O49373 UNP 170 D ATOM 1385 C CG . ASP A 1 170 ? -10.229 12.062 10.140 1.0 95.76 ? 170 ASP A CG 1 O49373 UNP 170 D ATOM 1386 O OD1 . ASP A 1 170 ? -10.642 11.374 9.174 1.0 95.76 ? 170 ASP A OD1 1 O49373 UNP 170 D ATOM 1387 O OD2 . ASP A 1 170 ? -9.064 12.505 10.189 1.0 95.76 ? 170 ASP A OD2 1 O49373 UNP 170 D ATOM 1388 N N . LEU A 1 171 ? -13.037 9.488 10.217 1.0 97.09 ? 171 LEU A N 1 O49373 UNP 171 L ATOM 1389 C CA . LEU A 1 171 ? -13.012 8.040 10.056 1.0 97.09 ? 171 LEU A CA 1 O49373 UNP 171 L ATOM 1390 C C . LEU A 1 171 ? -11.630 7.521 9.614 1.0 97.09 ? 171 LEU A C 1 O49373 UNP 171 L ATOM 1391 C CB . LEU A 1 171 ? -14.141 7.648 9.087 1.0 97.09 ? 171 LEU A CB 1 O49373 UNP 171 L ATOM 1392 O O . LEU A 1 171 ? -11.247 6.411 9.986 1.0 97.09 ? 171 LEU A O 1 O49373 UNP 171 L ATOM 1393 C CG . LEU A 1 171 ? -14.436 6.141 9.069 1.0 97.09 ? 171 LEU A CG 1 O49373 UNP 171 L ATOM 1394 C CD1 . LEU A 1 171 ? -14.974 5.618 10.403 1.0 97.09 ? 171 LEU A CD1 1 O49373 UNP 171 L ATOM 1395 C CD2 . LEU A 1 171 ? -15.445 5.810 7.967 1.0 97.09 ? 171 LEU A CD2 1 O49373 UNP 171 L ATOM 1396 N N . GLN A 1 172 ? -10.837 8.327 8.895 1.0 96.57 ? 172 GLN A N 1 O49373 UNP 172 Q ATOM 1397 C CA . GLN A 1 172 ? -9.464 7.948 8.546 1.0 96.57 ? 172 GLN A CA 1 O49373 UNP 172 Q ATOM 1398 C C . GLN A 1 172 ? -8.581 7.856 9.794 1.0 96.57 ? 172 GLN A C 1 O49373 UNP 172 Q ATOM 1399 C CB . GLN A 1 172 ? -8.879 8.932 7.519 1.0 96.57 ? 172 GLN A CB 1 O49373 UNP 172 Q ATOM 1400 O O . GLN A 1 172 ? -7.820 6.897 9.941 1.0 96.57 ? 172 GLN A O 1 O49373 UNP 172 Q ATOM 1401 C CG . GLN A 1 172 ? -7.425 8.579 7.163 1.0 96.57 ? 172 GLN A CG 1 O49373 UNP 172 Q ATOM 1402 C CD . GLN A 1 172 ? -6.881 9.452 6.046 1.0 96.57 ? 172 GLN A CD 1 O49373 UNP 172 Q ATOM 1403 N NE2 . GLN A 1 172 ? -6.173 10.522 6.341 1.0 96.57 ? 172 GLN A NE2 1 O49373 UNP 172 Q ATOM 1404 O OE1 . GLN A 1 172 ? -7.078 9.177 4.876 1.0 96.57 ? 172 GLN A OE1 1 O49373 UNP 172 Q ATOM 1405 N N . SER A 1 173 ? -8.697 8.823 10.709 1.0 95.20 ? 173 SER A N 1 O49373 UNP 173 S ATOM 1406 C CA . SER A 1 173 ? -7.968 8.817 11.984 1.0 95.20 ? 173 SER A CA 1 O49373 UNP 173 S ATOM 1407 C C . SER A 1 173 ? -8.359 7.612 12.844 1.0 95.20 ? 173 SER A C 1 O49373 UNP 173 S ATOM 1408 C CB . SER A 1 173 ? -8.234 10.126 12.732 1.0 95.20 ? 173 SER A CB 1 O49373 UNP 173 S ATOM 1409 O O . SER A 1 173 ? -7.494 6.921 13.386 1.0 95.20 ? 173 SER A O 1 O49373 UNP 173 S ATOM 1410 O OG . SER A 1 173 ? -7.406 10.243 13.876 1.0 95.20 ? 173 SER A OG 1 O49373 UNP 173 S ATOM 1411 N N . VAL A 1 174 ? -9.656 7.292 12.895 1.0 96.81 ? 174 VAL A N 1 O49373 UNP 174 V ATOM 1412 C CA . VAL A 1 174 ? -10.184 6.115 13.603 1.0 96.81 ? 174 VAL A CA 1 O49373 UNP 174 V ATOM 1413 C C . VAL A 1 174 ? -9.597 4.822 13.049 1.0 96.81 ? 174 VAL A C 1 O49373 UNP 174 V ATOM 1414 C CB . VAL A 1 174 ? -11.717 6.088 13.516 1.0 96.81 ? 174 VAL A CB 1 O49373 UNP 174 V ATOM 1415 O O . VAL A 1 174 ? -9.064 4.016 13.814 1.0 96.81 ? 174 VAL A O 1 O49373 UNP 174 V ATOM 1416 C CG1 . VAL A 1 174 ? -12.333 4.797 14.066 1.0 96.81 ? 174 VAL A CG1 1 O49373 UNP 174 V ATOM 1417 C CG2 . VAL A 1 174 ? -12.297 7.253 14.310 1.0 96.81 ? 174 VAL A CG2 1 O49373 UNP 174 V ATOM 1418 N N . PHE A 1 175 ? -9.625 4.624 11.727 1.0 97.52 ? 175 PHE A N 1 O49373 UNP 175 F ATOM 1419 C CA . PHE A 1 175 ? -9.019 3.439 11.120 1.0 97.52 ? 175 PHE A CA 1 O49373 UNP 175 F ATOM 1420 C C . PHE A 1 175 ? -7.505 3.398 11.318 1.0 97.52 ? 175 PHE A C 1 O49373 UNP 175 F ATOM 1421 C CB . PHE A 1 175 ? -9.367 3.354 9.631 1.0 97.52 ? 175 PHE A CB 1 O49373 UNP 175 F ATOM 1422 O O . PHE A 1 175 ? -6.960 2.325 11.577 1.0 97.52 ? 175 PHE A O 1 O49373 UNP 175 F ATOM 1423 C CG . PHE A 1 175 ? -10.829 3.137 9.302 1.0 97.52 ? 175 PHE A CG 1 O49373 UNP 175 F ATOM 1424 C CD1 . PHE A 1 175 ? -11.632 2.296 10.098 1.0 97.52 ? 175 PHE A CD1 1 O49373 UNP 175 F ATOM 1425 C CD2 . PHE A 1 175 ? -11.379 3.741 8.157 1.0 97.52 ? 175 PHE A CD2 1 O49373 UNP 175 F ATOM 1426 C CE1 . PHE A 1 175 ? -12.979 2.093 9.771 1.0 97.52 ? 175 PHE A CE1 1 O49373 UNP 175 F ATOM 1427 C CE2 . PHE A 1 175 ? -12.720 3.508 7.811 1.0 97.52 ? 175 PHE A CE2 1 O49373 UNP 175 F ATOM 1428 C CZ . PHE A 1 175 ? -13.527 2.704 8.634 1.0 97.52 ? 175 PHE A CZ 1 O49373 UNP 175 F ATOM 1429 N N . GLY A 1 176 ? -6.828 4.546 11.257 1.0 95.47 ? 176 GLY A N 1 O49373 UNP 176 G ATOM 1430 C CA . GLY A 1 176 ? -5.400 4.661 11.543 1.0 95.47 ? 176 GLY A CA 1 O49373 UNP 176 G ATOM 1431 C C . GLY A 1 176 ? -5.046 4.163 12.944 1.0 95.47 ? 176 GLY A C 1 O49373 UNP 176 G ATOM 1432 O O . GLY A 1 176 ? -4.108 3.388 13.092 1.0 95.47 ? 176 GLY A O 1 O49373 UNP 176 G ATOM 1433 N N . ARG A 1 177 ? -5.825 4.540 13.960 1.0 95.45 ? 177 ARG A N 1 O49373 UNP 177 R ATOM 1434 C CA . ARG A 1 177 ? -5.628 4.111 15.357 1.0 95.45 ? 177 ARG A CA 1 O49373 UNP 177 R ATOM 1435 C C . ARG A 1 177 ? -6.017 2.658 15.585 1.0 95.45 ? 177 ARG A C 1 O49373 UNP 177 R ATOM 1436 C CB . ARG A 1 177 ? -6.452 5.016 16.270 1.0 95.45 ? 177 ARG A CB 1 O49373 UNP 177 R ATOM 1437 O O . ARG A 1 177 ? -5.264 1.898 16.182 1.0 95.45 ? 177 ARG A O 1 O49373 UNP 177 R ATOM 1438 C CG . ARG A 1 177 ? -5.894 6.436 16.305 1.0 95.45 ? 177 ARG A CG 1 O49373 UNP 177 R ATOM 1439 C CD . ARG A 1 177 ? -6.948 7.360 16.910 1.0 95.45 ? 177 ARG A CD 1 O49373 UNP 177 R ATOM 1440 N NE . ARG A 1 177 ? -6.508 8.755 16.844 1.0 95.45 ? 177 ARG A NE 1 O49373 UNP 177 R ATOM 1441 N NH1 . ARG A 1 177 ? -5.043 8.667 18.613 1.0 95.45 ? 177 ARG A NH1 1 O49373 UNP 177 R ATOM 1442 N NH2 . ARG A 1 177 ? -5.308 10.557 17.476 1.0 95.45 ? 177 ARG A NH2 1 O49373 UNP 177 R ATOM 1443 C CZ . ARG A 1 177 ? -5.622 9.310 17.640 1.0 95.45 ? 177 ARG A CZ 1 O49373 UNP 177 R ATOM 1444 N N . PHE A 1 178 ? -7.163 2.237 15.053 1.0 96.92 ? 178 PHE A N 1 O49373 UNP 178 F ATOM 1445 C CA . PHE A 1 178 ? -7.629 0.855 15.160 1.0 96.92 ? 178 PHE A CA 1 O49373 UNP 178 F ATOM 1446 C C . PHE A 1 178 ? -6.625 -0.142 14.562 1.0 96.92 ? 178 PHE A C 1 O49373 UNP 178 F ATOM 1447 C CB . PHE A 1 178 ? -8.983 0.737 14.449 1.0 96.92 ? 178 PHE A CB 1 O49373 UNP 178 F ATOM 1448 O O . PHE A 1 178 ? -6.287 -1.160 15.175 1.0 96.92 ? 178 PHE A O 1 O49373 UNP 178 F ATOM 1449 C CG . PHE A 1 178 ? -9.489 -0.688 14.396 1.0 96.92 ? 178 PHE A CG 1 O49373 UNP 178 F ATOM 1450 C CD1 . PHE A 1 178 ? -9.296 -1.469 13.240 1.0 96.92 ? 178 PHE A CD1 1 O49373 UNP 178 F ATOM 1451 C CD2 . PHE A 1 178 ? -10.091 -1.258 15.531 1.0 96.92 ? 178 PHE A CD2 1 O49373 UNP 178 F ATOM 1452 C CE1 . PHE A 1 178 ? -9.697 -2.815 13.222 1.0 96.92 ? 178 PHE A CE1 1 O49373 UNP 178 F ATOM 1453 C CE2 . PHE A 1 178 ? -10.513 -2.596 15.499 1.0 96.92 ? 178 PHE A CE2 1 O49373 UNP 178 F ATOM 1454 C CZ . PHE A 1 178 ? -10.315 -3.379 14.350 1.0 96.92 ? 178 PHE A CZ 1 O49373 UNP 178 F ATOM 1455 N N . THR A 1 179 ? -6.137 0.154 13.356 1.0 96.65 ? 179 THR A N 1 O49373 UNP 179 T ATOM 1456 C CA . THR A 1 179 ? -5.164 -0.700 12.664 1.0 96.65 ? 179 THR A CA 1 O49373 UNP 179 T ATOM 1457 C C . THR A 1 179 ? -3.788 -0.622 13.312 1.0 96.65 ? 179 THR A C 1 O49373 UNP 179 T ATOM 1458 C CB . THR A 1 179 ? -5.057 -0.370 11.173 1.0 96.65 ? 179 THR A CB 1 O49373 UNP 179 T ATOM 1459 O O . THR A 1 179 ? -3.132 -1.659 13.396 1.0 96.65 ? 179 THR A O 1 O49373 UNP 179 T ATOM 1460 C CG2 . THR A 1 179 ? -6.359 -0.643 10.421 1.0 96.65 ? 179 THR A CG2 1 O49373 UNP 179 T ATOM 1461 O OG1 . THR A 1 179 ? -4.712 0.979 11.001 1.0 96.65 ? 179 THR A OG1 1 O49373 UNP 179 T ATOM 1462 N N . PHE A 1 180 ? -3.385 0.546 13.833 1.0 95.59 ? 180 PHE A N 1 O49373 UNP 180 F ATOM 1463 C CA . PHE A 1 180 ? -2.165 0.698 14.625 1.0 95.59 ? 180 PHE A CA 1 O49373 UNP 180 F ATOM 1464 C C . PHE A 1 180 ? -2.201 -0.173 15.878 1.0 95.59 ? 180 PHE A C 1 O49373 UNP 180 F ATOM 1465 C CB . PHE A 1 180 ? -1.930 2.163 15.004 1.0 95.59 ? 180 PHE A CB 1 O49373 UNP 180 F ATOM 1466 O O . PHE A 1 180 ? -1.351 -1.043 16.015 1.0 95.59 ? 180 PHE A O 1 O49373 UNP 180 F ATOM 1467 C CG . PHE A 1 180 ? -0.643 2.392 15.770 1.0 95.59 ? 180 PHE A CG 1 O49373 UNP 180 F ATOM 1468 C CD1 . PHE A 1 180 ? -0.681 2.984 17.043 1.0 95.59 ? 180 PHE A CD1 1 O49373 UNP 180 F ATOM 1469 C CD2 . PHE A 1 180 ? 0.598 2.035 15.209 1.0 95.59 ? 180 PHE A CD2 1 O49373 UNP 180 F ATOM 1470 C CE1 . PHE A 1 180 ? 0.508 3.233 17.746 1.0 95.59 ? 180 PHE A CE1 1 O49373 UNP 180 F ATOM 1471 C CE2 . PHE A 1 180 ? 1.787 2.306 15.905 1.0 95.59 ? 180 PHE A CE2 1 O49373 UNP 180 F ATOM 1472 C CZ . PHE A 1 180 ? 1.744 2.903 17.175 1.0 95.59 ? 180 PHE A CZ 1 O49373 UNP 180 F ATOM 1473 N N . ASP A 1 181 ? -3.213 -0.025 16.734 1.0 95.34 ? 181 ASP A N 1 O49373 UNP 181 D ATOM 1474 C CA . ASP A 1 181 ? -3.374 -0.838 17.942 1.0 95.34 ? 181 ASP A CA 1 O49373 UNP 181 D ATOM 1475 C C . ASP A 1 181 ? -3.341 -2.337 17.620 1.0 95.34 ? 181 ASP A C 1 O49373 UNP 181 D ATOM 1476 C CB . ASP A 1 181 ? -4.721 -0.516 18.607 1.0 95.34 ? 181 ASP A CB 1 O49373 UNP 181 D ATOM 1477 O O . ASP A 1 181 ? -2.634 -3.108 18.269 1.0 95.34 ? 181 ASP A O 1 O49373 UNP 181 D ATOM 1478 C CG . ASP A 1 181 ? -4.748 0.754 19.455 1.0 95.34 ? 181 ASP A CG 1 O49373 UNP 181 D ATOM 1479 O OD1 . ASP A 1 181 ? -3.822 1.583 19.369 1.0 95.34 ? 181 ASP A OD1 1 O49373 UNP 181 D ATOM 1480 O OD2 . ASP A 1 181 ? -5.705 0.873 20.254 1.0 95.34 ? 181 ASP A OD2 1 O49373 UNP 181 D ATOM 1481 N N . THR A 1 182 ? -4.077 -2.748 16.583 1.0 96.65 ? 182 THR A N 1 O49373 UNP 182 T ATOM 1482 C CA . THR A 1 182 ? -4.145 -4.152 16.166 1.0 96.65 ? 182 THR A CA 1 O49373 UNP 182 T ATOM 1483 C C . THR A 1 182 ? -2.772 -4.662 15.740 1.0 96.65 ? 182 THR A C 1 O49373 UNP 182 T ATOM 1484 C CB . THR A 1 182 ? -5.173 -4.358 15.045 1.0 96.65 ? 182 THR A CB 1 O49373 UNP 182 T ATOM 1485 O O . THR A 1 182 ? -2.303 -5.654 16.293 1.0 96.65 ? 182 THR A O 1 O49373 UNP 182 T ATOM 1486 C CG2 . THR A 1 182 ? -5.297 -5.823 14.617 1.0 96.65 ? 182 THR A CG2 1 O49373 UNP 182 T ATOM 1487 O OG1 . THR A 1 182 ? -6.451 -3.963 15.486 1.0 96.65 ? 182 THR A OG1 1 O49373 UNP 182 T ATOM 1488 N N . ILE A 1 183 ? -2.092 -4.005 14.792 1.0 96.38 ? 183 ILE A N 1 O49373 UNP 183 I ATOM 1489 C CA . ILE A 1 183 ? -0.784 -4.488 14.326 1.0 96.38 ? 183 ILE A CA 1 O49373 UNP 183 I ATOM 1490 C C . ILE A 1 183 ? 0.274 -4.406 15.425 1.0 96.38 ? 183 ILE A C 1 O49373 UNP 183 I ATOM 1491 C CB . ILE A 1 183 ? -0.327 -3.778 13.031 1.0 96.38 ? 183 ILE A CB 1 O49373 UNP 183 I ATOM 1492 O O . ILE A 1 183 ? 1.120 -5.291 15.520 1.0 96.38 ? 183 ILE A O 1 O49373 UNP 183 I ATOM 1493 C CG1 . ILE A 1 183 ? 0.873 -4.486 12.367 1.0 96.38 ? 183 ILE A CG1 1 O49373 UNP 183 I ATOM 1494 C CG2 . ILE A 1 183 ? 0.085 -2.314 13.249 1.0 96.38 ? 183 ILE A CG2 1 O49373 UNP 183 I ATOM 1495 C CD1 . ILE A 1 183 ? 0.591 -5.921 11.907 1.0 96.38 ? 183 ILE A CD1 1 O49373 UNP 183 I ATOM 1496 N N . PHE A 1 184 ? 0.212 -3.392 16.288 1.0 95.44 ? 184 PHE A N 1 O49373 UNP 184 F ATOM 1497 C CA . PHE A 1 184 ? 1.162 -3.221 17.378 1.0 95.44 ? 184 PHE A CA 1 O49373 UNP 184 F ATOM 1498 C C . PHE A 1 184 ? 1.068 -4.372 18.383 1.0 95.44 ? 184 PHE A C 1 O49373 UNP 184 F ATOM 1499 C CB . PHE A 1 184 ? 0.933 -1.862 18.043 1.0 95.44 ? 184 PHE A CB 1 O49373 UNP 184 F ATOM 1500 O O . PHE A 1 184 ? 2.103 -4.913 18.778 1.0 95.44 ? 184 PHE A O 1 O49373 UNP 184 F ATOM 1501 C CG . PHE A 1 184 ? 2.182 -1.297 18.666 1.0 95.44 ? 184 PHE A CG 1 O49373 UNP 184 F ATOM 1502 C CD1 . PHE A 1 184 ? 2.639 -1.764 19.907 1.0 95.44 ? 184 PHE A CD1 1 O49373 UNP 184 F ATOM 1503 C CD2 . PHE A 1 184 ? 2.915 -0.325 17.966 1.0 95.44 ? 184 PHE A CD2 1 O49373 UNP 184 F ATOM 1504 C CE1 . PHE A 1 184 ? 3.842 -1.274 20.434 1.0 95.44 ? 184 PHE A CE1 1 O49373 UNP 184 F ATOM 1505 C CE2 . PHE A 1 184 ? 4.103 0.189 18.504 1.0 95.44 ? 184 PHE A CE2 1 O49373 UNP 184 F ATOM 1506 C CZ . PHE A 1 184 ? 4.572 -0.297 19.733 1.0 95.44 ? 184 PHE A CZ 1 O49373 UNP 184 F ATOM 1507 N N . ILE A 1 185 ? -0.147 -4.825 18.715 1.0 96.28 ? 185 ILE A N 1 O49373 UNP 185 I ATOM 1508 C CA . ILE A 1 185 ? -0.366 -6.028 19.532 1.0 96.28 ? 185 ILE A CA 1 O49373 UNP 185 I ATOM 1509 C C . ILE A 1 185 ? 0.170 -7.273 18.821 1.0 96.28 ? 185 ILE A C 1 O49373 UNP 185 I ATOM 1510 C CB . ILE A 1 185 ? -1.861 -6.188 19.887 1.0 96.28 ? 185 ILE A CB 1 O49373 UNP 185 I ATOM 1511 O O . ILE A 1 185 ? 0.886 -8.060 19.434 1.0 96.28 ? 185 ILE A O 1 O49373 UNP 185 I ATOM 1512 C CG1 . ILE A 1 185 ? -2.314 -5.069 20.845 1.0 96.28 ? 185 ILE A CG1 1 O49373 UNP 185 I ATOM 1513 C CG2 . ILE A 1 185 ? -2.130 -7.562 20.538 1.0 96.28 ? 185 ILE A CG2 1 O49373 UNP 185 I ATOM 1514 C CD1 . ILE A 1 185 ? -3.837 -4.925 20.934 1.0 96.28 ? 185 ILE A CD1 1 O49373 UNP 185 I ATOM 1515 N N . LEU A 1 186 ? -0.111 -7.452 17.526 1.0 96.77 ? 186 LEU A N 1 O49373 UNP 186 L ATOM 1516 C CA . LEU A 1 186 ? 0.378 -8.623 16.781 1.0 96.77 ? 186 LEU A CA 1 O49373 UNP 186 L ATOM 1517 C C . LEU A 1 186 ? 1.901 -8.676 16.685 1.0 96.77 ? 186 LEU A C 1 O49373 UNP 186 L ATOM 1518 C CB . LEU A 1 186 ? -0.227 -8.661 15.370 1.0 96.77 ? 186 LEU A CB 1 O49373 UNP 186 L ATOM 1519 O O . LEU A 1 186 ? 2.486 -9.758 16.633 1.0 96.77 ? 186 LEU A O 1 O49373 UNP 186 L ATOM 1520 C CG . LEU A 1 186 ? -1.754 -8.785 15.344 1.0 96.77 ? 186 LEU A CG 1 O49373 UNP 186 L ATOM 1521 C CD1 . LEU A 1 186 ? -2.255 -8.802 13.899 1.0 96.77 ? 186 LEU A CD1 1 O49373 UNP 186 L ATOM 1522 C CD2 . LEU A 1 186 ? -2.284 -10.004 16.081 1.0 96.77 ? 186 LEU A CD2 1 O49373 UNP 186 L ATOM 1523 N N . VAL A 1 187 ? 2.545 -7.512 16.650 1.0 96.37 ? 187 VAL A N 1 O49373 UNP 187 V ATOM 1524 C CA . VAL A 1 187 ? 3.994 -7.403 16.528 1.0 96.37 ? 187 VAL A CA 1 O49373 UNP 187 V ATOM 1525 C C . VAL A 1 187 ? 4.683 -7.493 17.882 1.0 96.37 ? 187 VAL A C 1 O49373 UNP 187 V ATOM 1526 C CB . VAL A 1 187 ? 4.376 -6.127 15.760 1.0 96.37 ? 187 VAL A CB 1 O49373 UNP 187 V ATOM 1527 O O . VAL A 1 187 ? 5.692 -8.174 17.971 1.0 96.37 ? 187 VAL A O 1 O49373 UNP 187 V ATOM 1528 C CG1 . VAL A 1 187 ? 5.887 -5.896 15.731 1.0 96.37 ? 187 VAL A CG1 1 O49373 UNP 187 V ATOM 1529 C CG2 . VAL A 1 187 ? 3.939 -6.220 14.291 1.0 96.37 ? 187 VAL A CG2 1 O49373 UNP 187 V ATOM 1530 N N . THR A 1 188 ? 4.172 -6.834 18.923 1.0 95.10 ? 188 THR A N 1 O49373 UNP 188 T ATOM 1531 C CA . THR A 1 188 ? 4.884 -6.655 20.207 1.0 95.10 ? 188 THR A CA 1 O49373 UNP 188 T ATOM 1532 C C . THR A 1 188 ? 4.230 -7.363 21.396 1.0 95.10 ? 188 THR A C 1 O49373 UNP 188 T ATOM 1533 C CB . THR A 1 188 ? 5.032 -5.163 20.551 1.0 95.10 ? 188 THR A CB 1 O49373 UNP 188 T ATOM 1534 O O . THR A 1 188 ? 4.807 -7.418 22.483 1.0 95.10 ? 188 THR A O 1 O49373 UNP 188 T ATOM 1535 C CG2 . THR A 1 188 ? 5.630 -4.322 19.421 1.0 95.10 ? 188 THR A CG2 1 O49373 UNP 188 T ATOM 1536 O OG1 . THR A 1 188 ? 3.778 -4.618 20.892 1.0 95.10 ? 188 THR A OG1 1 O49373 UNP 188 T ATOM 1537 N N . GLY A 1 189 ? 3.001 -7.854 21.235 1.0 94.05 ? 189 GLY A N 1 O49373 UNP 189 G ATOM 1538 C CA . GLY A 1 189 ? 2.161 -8.364 22.322 1.0 94.05 ? 189 GLY A CA 1 O49373 UNP 189 G ATOM 1539 C C . GLY A 1 189 ? 1.624 -7.276 23.260 1.0 94.05 ? 189 GLY A C 1 O49373 UNP 189 G ATOM 1540 O O . GLY A 1 189 ? 0.969 -7.600 24.244 1.0 94.05 ? 189 GLY A O 1 O49373 UNP 189 G ATOM 1541 N N . SER A 1 190 ? 1.902 -5.998 22.985 1.0 93.18 ? 190 SER A N 1 O49373 UNP 190 S ATOM 1542 C CA . SER A 1 190 ? 1.504 -4.869 23.828 1.0 93.18 ? 190 SER A CA 1 O49373 UNP 190 S ATOM 1543 C C . SER A 1 190 ? 0.485 -3.981 23.130 1.0 93.18 ? 190 SER A C 1 O49373 UNP 190 S ATOM 1544 C CB . SER A 1 190 ? 2.718 -4.025 24.199 1.0 93.18 ? 190 SER A CB 1 O49373 UNP 190 S ATOM 1545 O O . SER A 1 190 ? 0.568 -3.751 21.927 1.0 93.18 ? 190 SER A O 1 O49373 UNP 190 S ATOM 1546 O OG . SER A 1 190 ? 3.669 -4.788 24.912 1.0 93.18 ? 190 SER A OG 1 O49373 UNP 190 S ATOM 1547 N N . ASP A 1 191 ? -0.449 -3.440 23.904 1.0 93.16 ? 191 ASP A N 1 O49373 UNP 191 D ATOM 1548 C CA . ASP A 1 191 ? -1.483 -2.538 23.411 1.0 93.16 ? 191 ASP A CA 1 O49373 UNP 191 D ATOM 1549 C C . ASP A 1 191 ? -1.093 -1.067 23.654 1.0 93.16 ? 191 ASP A C 1 O49373 UNP 191 D ATOM 1550 C CB . ASP A 1 191 ? -2.800 -2.909 24.099 1.0 93.16 ? 191 ASP A CB 1 O49373 UNP 191 D ATOM 1551 O O . ASP A 1 191 ? -1.008 -0.657 24.819 1.0 93.16 ? 191 ASP A O 1 O49373 UNP 191 D ATOM 1552 C CG . ASP A 1 191 ? -3.982 -2.134 23.537 1.0 93.16 ? 191 ASP A CG 1 O49373 UNP 191 D ATOM 1553 O OD1 . ASP A 1 191 ? -3.803 -1.272 22.650 1.0 93.16 ? 191 ASP A OD1 1 O49373 UNP 191 D ATOM 1554 O OD2 . ASP A 1 191 ? -5.127 -2.413 23.947 1.0 93.16 ? 191 ASP A OD2 1 O49373 UNP 191 D ATOM 1555 N N . PRO A 1 192 ? -0.850 -0.257 22.603 1.0 91.16 ? 192 PRO A N 1 O49373 UNP 192 P ATOM 1556 C CA . PRO A 1 192 ? -0.553 1.162 22.771 1.0 91.16 ? 192 PRO A CA 1 O49373 UNP 192 P ATOM 1557 C C . PRO A 1 192 ? -1.788 1.977 23.184 1.0 91.16 ? 192 PRO A C 1 O49373 UNP 192 P ATOM 1558 C CB . PRO A 1 192 ? 0.031 1.616 21.429 1.0 91.16 ? 192 PRO A CB 1 O49373 UNP 192 P ATOM 1559 O O . PRO A 1 192 ? -1.620 3.078 23.703 1.0 91.16 ? 192 PRO A O 1 O49373 UNP 192 P ATOM 1560 C CG . PRO A 1 192 ? -0.649 0.697 20.421 1.0 91.16 ? 192 PRO A CG 1 O49373 UNP 192 P ATOM 1561 C CD . PRO A 1 192 ? -0.843 -0.612 21.187 1.0 91.16 ? 192 PRO A CD 1 O49373 UNP 192 P ATOM 1562 N N . ARG A 1 193 ? -3.006 1.432 23.021 1.0 91.25 ? 193 ARG A N 1 O49373 UNP 193 R ATOM 1563 C CA . ARG A 1 193 ? -4.287 2.080 23.346 1.0 91.25 ? 193 ARG A CA 1 O49373 UNP 193 R ATOM 1564 C C . ARG A 1 193 ? -4.442 3.455 22.682 1.0 91.25 ? 193 ARG A C 1 O49373 UNP 193 R ATOM 1565 C CB . ARG A 1 193 ? -4.515 2.104 24.873 1.0 91.25 ? 193 ARG A CB 1 O49373 UNP 193 R ATOM 1566 O O . ARG A 1 193 ? -4.930 4.391 23.308 1.0 91.25 ? 193 ARG A O 1 O49373 UNP 193 R ATOM 1567 C CG . ARG A 1 193 ? -4.566 0.700 25.492 1.0 91.25 ? 193 ARG A CG 1 O49373 UNP 193 R ATOM 1568 C CD . ARG A 1 193 ? -4.831 0.747 27.001 1.0 91.25 ? 193 ARG A CD 1 O49373 UNP 193 R ATOM 1569 N NE . ARG A 1 193 ? -3.641 1.188 27.755 1.0 91.25 ? 193 ARG A NE 1 O49373 UNP 193 R ATOM 1570 N NH1 . ARG A 1 193 ? -4.617 1.265 29.831 1.0 91.25 ? 193 ARG A NH1 1 O49373 UNP 193 R ATOM 1571 N NH2 . ARG A 1 193 ? -2.452 1.756 29.612 1.0 91.25 ? 193 ARG A NH2 1 O49373 UNP 193 R ATOM 1572 C CZ . ARG A 1 193 ? -3.576 1.399 29.057 1.0 91.25 ? 193 ARG A CZ 1 O49373 UNP 193 R ATOM 1573 N N . SER A 1 194 ? -4.023 3.576 21.418 1.0 92.21 ? 194 SER A N 1 O49373 UNP 194 S ATOM 1574 C CA . SER A 1 194 ? -4.130 4.826 20.650 1.0 92.21 ? 194 SER A CA 1 O49373 UNP 194 S ATOM 1575 C C . SER A 1 194 ? -5.572 5.142 20.239 1.0 92.21 ? 194 SER A C 1 O49373 UNP 194 S ATOM 1576 C CB . SER A 1 194 ? -3.249 4.775 19.395 1.0 92.21 ? 194 SER A CB 1 O49373 UNP 194 S ATOM 1577 O O . SER A 1 194 ? -5.895 6.300 19.962 1.0 92.21 ? 194 SER A O 1 O49373 UNP 194 S ATOM 1578 O OG . SER A 1 194 ? -3.839 3.951 18.404 1.0 92.21 ? 194 SER A OG 1 O49373 UNP 194 S ATOM 1579 N N . LEU A 1 195 ? -6.438 4.122 20.173 1.0 93.66 ? 195 LEU A N 1 O49373 UNP 195 L ATOM 1580 C CA . LEU A 1 195 ? -7.866 4.273 19.914 1.0 93.66 ? 195 LEU A CA 1 O49373 UNP 195 L ATOM 1581 C C . LEU A 1 195 ? -8.617 4.480 21.236 1.0 93.66 ? 195 LEU A C 1 O49373 UNP 195 L ATOM 1582 C CB . LEU A 1 195 ? -8.365 3.046 19.130 1.0 93.66 ? 195 LEU A CB 1 O49373 UNP 195 L ATOM 1583 O O . LEU A 1 195 ? -8.916 3.521 21.949 1.0 93.66 ? 195 LEU A O 1 O49373 UNP 195 L ATOM 1584 C CG . LEU A 1 195 ? -9.824 3.175 18.654 1.0 93.66 ? 195 LEU A CG 1 O49373 UNP 195 L ATOM 1585 C CD1 . LEU A 1 195 ? -9.980 4.207 17.534 1.0 93.66 ? 195 LEU A CD1 1 O49373 UNP 195 L ATOM 1586 C CD2 . LEU A 1 195 ? -10.288 1.829 18.101 1.0 93.66 ? 195 LEU A CD2 1 O49373 UNP 195 L ATOM 1587 N N . SER A 1 196 ? -8.940 5.735 21.538 1.0 92.58 ? 196 SER A N 1 O49373 UNP 196 S ATOM 1588 C CA . SER A 1 196 ? -9.757 6.140 22.684 1.0 92.58 ? 196 SER A CA 1 O49373 UNP 196 S ATOM 1589 C C . SER A 1 196 ? -10.690 7.289 22.297 1.0 92.58 ? 196 SER A C 1 O49373 UNP 196 S ATOM 1590 C CB . SER A 1 196 ? -8.864 6.513 23.875 1.0 92.58 ? 196 SER A CB 1 O49373 UNP 196 S ATOM 1591 O O . SER A 1 196 ? -10.510 7.903 21.244 1.0 92.58 ? 196 SER A O 1 O49373 UNP 196 S ATOM 1592 O OG . SER A 1 196 ? -8.339 7.818 23.760 1.0 92.58 ? 196 SER A OG 1 O49373 UNP 196 S ATOM 1593 N N . ILE A 1 197 ? -11.691 7.578 23.135 1.0 90.01 ? 197 ILE A N 1 O49373 UNP 197 I ATOM 1594 C CA . ILE A 1 197 ? -12.684 8.638 22.884 1.0 90.01 ? 197 ILE A CA 1 O49373 UNP 197 I ATOM 1595 C C . ILE A 1 197 ? -12.006 10.007 22.743 1.0 90.01 ? 197 ILE A C 1 O49373 UNP 197 I ATOM 1596 C CB . ILE A 1 197 ? -13.746 8.635 24.011 1.0 90.01 ? 197 ILE A CB 1 O49373 UNP 197 I ATOM 1597 O O . ILE A 1 197 ? -12.382 10.799 21.884 1.0 90.01 ? 197 ILE A O 1 O49373 UNP 197 I ATOM 1598 C CG1 . ILE A 1 197 ? -14.616 7.359 23.898 1.0 90.01 ? 197 ILE A CG1 1 O49373 UNP 197 I ATOM 1599 C CG2 . ILE A 1 197 ? -14.619 9.900 23.953 1.0 90.01 ? 197 ILE A CG2 1 O49373 UNP 197 I ATOM 1600 C CD1 . ILE A 1 197 ? -15.562 7.134 25.086 1.0 90.01 ? 197 ILE A CD1 1 O49373 UNP 197 I ATOM 1601 N N . GLU A 1 198 ? -10.960 10.259 23.531 1.0 87.89 ? 198 GLU A N 1 O49373 UNP 198 E ATOM 1602 C CA . GLU A 1 198 ? -10.206 11.515 23.524 1.0 87.89 ? 198 GLU A CA 1 O49373 UNP 198 E ATOM 1603 C C . GLU A 1 198 ? -9.396 11.719 22.236 1.0 87.89 ? 198 GLU A C 1 O49373 UNP 198 E ATOM 1604 C CB . GLU A 1 198 ? -9.254 11.582 24.735 1.0 87.89 ? 198 GLU A CB 1 O49373 UNP 198 E ATOM 1605 O O . GLU A 1 198 ? -8.953 12.833 21.967 1.0 87.89 ? 198 GLU A O 1 O49373 UNP 198 E ATOM 1606 C CG . GLU A 1 198 ? -9.907 11.348 26.110 1.0 87.89 ? 198 GLU A CG 1 O49373 UNP 198 E ATOM 1607 C CD . GLU A 1 198 ? -10.188 9.870 26.445 1.0 87.89 ? 198 GLU A CD 1 O49373 UNP 198 E ATOM 1608 O OE1 . GLU A 1 198 ? -10.862 9.626 27.465 1.0 87.89 ? 198 GLU A OE1 1 O49373 UNP 198 E ATOM 1609 O OE2 . GLU A 1 198 ? -9.743 8.975 25.678 1.0 87.89 ? 198 GLU A OE2 1 O49373 UNP 198 E ATOM 1610 N N . MET A 1 199 ? -9.183 10.656 21.446 1.0 86.62 ? 199 MET A N 1 O49373 UNP 199 M ATOM 1611 C CA . MET A 1 199 ? -8.422 10.673 20.192 1.0 86.62 ? 199 MET A CA 1 O49373 UNP 199 M ATOM 1612 C C . MET A 1 199 ? -7.075 11.434 20.303 1.0 86.62 ? 199 MET A C 1 O49373 UNP 199 M ATOM 1613 C CB . MET A 1 199 ? -9.333 11.191 19.060 1.0 86.62 ? 199 MET A CB 1 O49373 UNP 199 M ATOM 1614 O O . MET A 1 199 ? -6.786 12.290 19.460 1.0 86.62 ? 199 MET A O 1 O49373 UNP 199 M ATOM 1615 C CG . MET A 1 199 ? -10.490 10.232 18.748 1.0 86.62 ? 199 MET A CG 1 O49373 UNP 199 M ATOM 1616 S SD . MET A 1 199 ? -9.993 8.710 17.884 1.0 86.62 ? 199 MET A SD 1 O49373 UNP 199 M ATOM 1617 C CE . MET A 1 199 ? -9.874 9.342 16.192 1.0 86.62 ? 199 MET A CE 1 O49373 UNP 199 M ATOM 1618 N N . PRO A 1 200 ? -6.218 11.133 21.306 1.0 86.35 ? 200 PRO A N 1 O49373 UNP 200 P ATOM 1619 C CA . PRO A 1 200 ? -5.007 11.910 21.592 1.0 86.35 ? 200 PRO A CA 1 O49373 UNP 200 P ATOM 1620 C C . PRO A 1 200 ? -3.996 11.839 20.447 1.0 86.35 ? 200 PRO A C 1 O49373 UNP 200 P ATOM 1621 C CB . PRO A 1 200 ? -4.425 11.294 22.869 1.0 86.35 ? 200 PRO A CB 1 O49373 UNP 200 P ATOM 1622 O O . PRO A 1 200 ? -3.901 10.813 19.777 1.0 86.35 ? 200 PRO A O 1 O49373 UNP 200 P ATOM 1623 C CG . PRO A 1 200 ? -4.889 9.838 22.799 1.0 86.35 ? 200 PRO A CG 1 O49373 UNP 200 P ATOM 1624 C CD . PRO A 1 200 ? -6.279 9.965 22.181 1.0 86.35 ? 200 PRO A CD 1 O49373 UNP 200 P ATOM 1625 N N . GLU A 1 201 ? -3.206 12.885 20.201 1.0 83.13 ? 201 GLU A N 1 O49373 UNP 201 E ATOM 1626 C CA . GLU A 1 201 ? -2.142 12.812 19.189 1.0 83.13 ? 201 GLU A CA 1 O49373 UNP 201 E ATOM 1627 C C . GLU A 1 201 ? -1.174 11.652 19.474 1.0 83.13 ? 201 GLU A C 1 O49373 UNP 201 E ATOM 1628 C CB . GLU A 1 201 ? -1.354 14.123 19.075 1.0 83.13 ? 201 GLU A CB 1 O49373 UNP 201 E ATOM 1629 O O . GLU A 1 201 ? -0.712 11.466 20.599 1.0 83.13 ? 201 GLU A O 1 O49373 UNP 201 E ATOM 1630 C CG . GLU A 1 201 ? -2.167 15.251 18.421 1.0 83.13 ? 201 GLU A CG 1 O49373 UNP 201 E ATOM 1631 C CD . GLU A 1 201 ? -1.317 16.489 18.070 1.0 83.13 ? 201 GLU A CD 1 O49373 UNP 201 E ATOM 1632 O OE1 . GLU A 1 201 ? -1.904 17.447 17.520 1.0 83.13 ? 201 GLU A OE1 1 O49373 UNP 201 E ATOM 1633 O OE2 . GLU A 1 201 ? -0.081 16.473 18.288 1.0 83.13 ? 201 GLU A OE2 1 O49373 UNP 201 E ATOM 1634 N N . ASP A 1 202 ? -0.868 10.872 18.438 1.0 82.80 ? 202 ASP A N 1 O49373 UNP 202 D ATOM 1635 C CA . ASP A 1 202 ? 0.048 9.738 18.518 1.0 82.80 ? 202 ASP A CA 1 O49373 UNP 202 D ATOM 1636 C C . ASP A 1 202 ? 1.362 10.103 17.808 1.0 82.80 ? 202 ASP A C 1 O49373 UNP 202 D ATOM 1637 C CB . ASP A 1 202 ? -0.667 8.481 17.998 1.0 82.80 ? 202 ASP A CB 1 O49373 UNP 202 D ATOM 1638 O O . ASP A 1 202 ? 1.403 10.394 16.608 1.0 82.80 ? 202 ASP A O 1 O49373 UNP 202 D ATOM 1639 C CG . ASP A 1 202 ? 0.194 7.213 18.026 1.0 82.80 ? 202 ASP A CG 1 O49373 UNP 202 D ATOM 1640 O OD1 . ASP A 1 202 ? 1.415 7.302 17.763 1.0 82.80 ? 202 ASP A OD1 1 O49373 UNP 202 D ATOM 1641 O OD2 . ASP A 1 202 ? -0.388 6.142 18.284 1.0 82.80 ? 202 ASP A OD2 1 O49373 UNP 202 D ATOM 1642 N N . GLU A 1 203 ? 2.454 10.120 18.573 1.0 91.35 ? 203 GLU A N 1 O49373 UNP 203 E ATOM 1643 C CA . GLU A 1 203 ? 3.784 10.476 18.076 1.0 91.35 ? 203 GLU A CA 1 O49373 UNP 203 E ATOM 1644 C C . GLU A 1 203 ? 4.307 9.509 17.005 1.0 91.35 ? 203 GLU A C 1 O49373 UNP 203 E ATOM 1645 C CB . GLU A 1 203 ? 4.772 10.575 19.252 1.0 91.35 ? 203 GLU A CB 1 O49373 UNP 203 E ATOM 1646 O O . GLU A 1 203 ? 4.992 9.928 16.071 1.0 91.35 ? 203 GLU A O 1 O49373 UNP 203 E ATOM 1647 C CG . GLU A 1 203 ? 4.967 9.272 20.064 1.0 91.35 ? 203 GLU A CG 1 O49373 UNP 203 E ATOM 1648 C CD . GLU A 1 203 ? 6.015 9.415 21.179 1.0 91.35 ? 203 GLU A CD 1 O49373 UNP 203 E ATOM 1649 O OE1 . GLU A 1 203 ? 6.428 8.407 21.807 1.0 91.35 ? 203 GLU A OE1 1 O49373 UNP 203 E ATOM 1650 O OE2 . GLU A 1 203 ? 6.555 10.522 21.382 1.0 91.35 ? 203 GLU A OE2 1 O49373 UNP 203 E ATOM 1651 N N . PHE A 1 204 ? 3.965 8.223 17.111 1.0 89.12 ? 204 PHE A N 1 O49373 UNP 204 F ATOM 1652 C CA . PHE A 1 204 ? 4.375 7.191 16.167 1.0 89.12 ? 204 PHE A CA 1 O49373 UNP 204 F ATOM 1653 C C . PHE A 1 204 ? 3.578 7.313 14.869 1.0 89.12 ? 204 PHE A C 1 O49373 UNP 204 F ATOM 1654 C CB . PHE A 1 204 ? 4.178 5.816 16.818 1.0 89.12 ? 204 PHE A CB 1 O49373 UNP 204 F ATOM 1655 O O . PHE A 1 204 ? 4.142 7.226 13.779 1.0 89.12 ? 204 PHE A O 1 O49373 UNP 204 F ATOM 1656 C CG . PHE A 1 204 ? 4.944 4.705 16.133 1.0 89.12 ? 204 PHE A CG 1 O49373 UNP 204 F ATOM 1657 C CD1 . PHE A 1 204 ? 4.465 4.127 14.944 1.0 89.12 ? 204 PHE A CD1 1 O49373 UNP 204 F ATOM 1658 C CD2 . PHE A 1 204 ? 6.157 4.258 16.684 1.0 89.12 ? 204 PHE A CD2 1 O49373 UNP 204 F ATOM 1659 C CE1 . PHE A 1 204 ? 5.197 3.101 14.321 1.0 89.12 ? 204 PHE A CE1 1 O49373 UNP 204 F ATOM 1660 C CE2 . PHE A 1 204 ? 6.870 3.209 16.080 1.0 89.12 ? 204 PHE A CE2 1 O49373 UNP 204 F ATOM 1661 C CZ . PHE A 1 204 ? 6.388 2.629 14.896 1.0 89.12 ? 204 PHE A CZ 1 O49373 UNP 204 F ATOM 1662 N N . ALA A 1 205 ? 2.277 7.584 14.984 1.0 84.85 ? 205 ALA A N 1 O49373 UNP 205 A ATOM 1663 C CA . ALA A 1 205 ? 1.405 7.890 13.858 1.0 84.85 ? 205 ALA A CA 1 O49373 UNP 205 A ATOM 1664 C C . ALA A 1 205 ? 1.913 9.088 13.045 1.0 84.85 ? 205 ALA A C 1 O49373 UNP 205 A ATOM 1665 C CB . ALA A 1 205 ? 0.008 8.171 14.416 1.0 84.85 ? 205 ALA A CB 1 O49373 UNP 205 A ATOM 1666 O O . ALA A 1 205 ? 2.050 8.991 11.826 1.0 84.85 ? 205 ALA A O 1 O49373 UNP 205 A ATOM 1667 N N . LYS A 1 206 ? 2.251 10.189 13.726 1.0 91.51 ? 206 LYS A N 1 O49373 UNP 206 K ATOM 1668 C CA . LYS A 1 206 ? 2.816 11.388 13.097 1.0 91.51 ? 206 LYS A CA 1 O49373 UNP 206 K ATOM 1669 C C . LYS A 1 206 ? 4.153 11.100 12.410 1.0 91.51 ? 206 LYS A C 1 O49373 UNP 206 K ATOM 1670 C CB . LYS A 1 206 ? 2.953 12.465 14.177 1.0 91.51 ? 206 LYS A CB 1 O49373 UNP 206 K ATOM 1671 O O . LYS A 1 206 ? 4.370 11.536 11.282 1.0 91.51 ? 206 LYS A O 1 O49373 UNP 206 K ATOM 1672 C CG . LYS A 1 206 ? 3.500 13.783 13.617 1.0 91.51 ? 206 LYS A CG 1 O49373 UNP 206 K ATOM 1673 C CD . LYS A 1 206 ? 3.576 14.804 14.751 1.0 91.51 ? 206 LYS A CD 1 O49373 UNP 206 K ATOM 1674 C CE . LYS A 1 206 ? 4.141 16.125 14.237 1.0 91.51 ? 206 LYS A CE 1 O49373 UNP 206 K ATOM 1675 N NZ . LYS A 1 206 ? 4.167 17.115 15.339 1.0 91.51 ? 206 LYS A NZ 1 O49373 UNP 206 K ATOM 1676 N N . ALA A 1 207 ? 5.029 10.333 13.063 1.0 94.88 ? 207 ALA A N 1 O49373 UNP 207 A ATOM 1677 C CA . ALA A 1 207 ? 6.309 9.929 12.488 1.0 94.88 ? 207 ALA A CA 1 O49373 UNP 207 A ATOM 1678 C C . ALA A 1 207 ? 6.135 9.107 11.195 1.0 94.88 ? 207 ALA A C 1 O49373 UNP 207 A ATOM 1679 C CB . ALA A 1 207 ? 7.093 9.165 13.563 1.0 94.88 ? 207 ALA A CB 1 O49373 UNP 207 A ATOM 1680 O O . ALA A 1 207 ? 6.885 9.303 10.239 1.0 94.88 ? 207 ALA A O 1 O49373 UNP 207 A ATOM 1681 N N . LEU A 1 208 ? 5.136 8.220 11.129 1.0 90.25 ? 208 LEU A N 1 O49373 UNP 208 L ATOM 1682 C CA . LEU A 1 208 ? 4.813 7.466 9.910 1.0 90.25 ? 208 LEU A CA 1 O49373 UNP 208 L ATOM 1683 C C . LEU A 1 208 ? 4.327 8.377 8.773 1.0 90.25 ? 208 LEU A C 1 O49373 UNP 208 L ATOM 1684 C CB . LEU A 1 208 ? 3.763 6.391 10.233 1.0 90.25 ? 208 LEU A CB 1 O49373 UNP 208 L ATOM 1685 O O . LEU A 1 208 ? 4.786 8.227 7.636 1.0 90.25 ? 208 LEU A O 1 O49373 UNP 208 L ATOM 1686 C CG . LEU A 1 208 ? 4.279 5.185 11.036 1.0 90.25 ? 208 LEU A CG 1 O49373 UNP 208 L ATOM 1687 C CD1 . LEU A 1 208 ? 3.093 4.308 11.432 1.0 90.25 ? 208 LEU A CD1 1 O49373 UNP 208 L ATOM 1688 C CD2 . LEU A 1 208 ? 5.228 4.306 10.220 1.0 90.25 ? 208 LEU A CD2 1 O49373 UNP 208 L ATOM 1689 N N . ASP A 1 209 ? 3.468 9.351 9.076 1.0 90.48 ? 209 ASP A N 1 O49373 UNP 209 D ATOM 1690 C CA . ASP A 1 209 ? 2.954 10.301 8.083 1.0 90.48 ? 209 ASP A CA 1 O49373 UNP 209 D ATOM 1691 C C . ASP A 1 209 ? 4.087 11.161 7.487 1.0 90.48 ? 209 ASP A C 1 O49373 UNP 209 D ATOM 1692 C CB . ASP A 1 209 ? 1.861 11.186 8.712 1.0 90.48 ? 209 ASP A CB 1 O49373 UNP 209 D ATOM 1693 O O . ASP A 1 209 ? 4.201 11.290 6.262 1.0 90.48 ? 209 ASP A O 1 O49373 UNP 209 D ATOM 1694 C CG . ASP A 1 209 ? 0.583 10.440 9.132 1.0 90.48 ? 209 ASP A CG 1 O49373 UNP 209 D ATOM 1695 O OD1 . ASP A 1 209 ? 0.371 9.279 8.706 1.0 90.48 ? 209 ASP A OD1 1 O49373 UNP 209 D ATOM 1696 O OD2 . ASP A 1 209 ? -0.221 11.054 9.867 1.0 90.48 ? 209 ASP A OD2 1 O49373 UNP 209 D ATOM 1697 N N . ASP A 1 210 ? 4.984 11.675 8.338 1.0 93.42 ? 210 ASP A N 1 O49373 UNP 210 D ATOM 1698 C CA . ASP A 1 210 ? 6.158 12.448 7.912 1.0 93.42 ? 210 ASP A CA 1 O49373 UNP 210 D ATOM 1699 C C . ASP A 1 210 ? 7.118 11.604 7.048 1.0 93.42 ? 210 ASP A C 1 O49373 UNP 210 D ATOM 1700 C CB . ASP A 1 210 ? 6.882 13.023 9.146 1.0 93.42 ? 210 ASP A CB 1 O49373 UNP 210 D ATOM 1701 O O . ASP A 1 210 ? 7.691 12.103 6.071 1.0 93.42 ? 210 ASP A O 1 O49373 UNP 210 D ATOM 1702 C CG . ASP A 1 210 ? 6.214 14.266 9.767 1.0 93.42 ? 210 ASP A CG 1 O49373 UNP 210 D ATOM 1703 O OD1 . ASP A 1 210 ? 5.591 15.079 9.031 1.0 93.42 ? 210 ASP A OD1 1 O49373 UNP 210 D ATOM 1704 O OD2 . ASP A 1 210 ? 6.468 14.523 10.965 1.0 93.42 ? 210 ASP A OD2 1 O49373 UNP 210 D ATOM 1705 N N . VAL A 1 211 ? 7.253 10.303 7.336 1.0 93.83 ? 211 VAL A N 1 O49373 UNP 211 V ATOM 1706 C CA . VAL A 1 211 ? 8.016 9.366 6.496 1.0 93.83 ? 211 VAL A CA 1 O49373 UNP 211 V ATOM 1707 C C . VAL A 1 211 ? 7.378 9.152 5.132 1.0 93.83 ? 211 VAL A C 1 O49373 UNP 211 V ATOM 1708 C CB . VAL A 1 211 ? 8.283 8.045 7.233 1.0 93.83 ? 211 VAL A CB 1 O49373 UNP 211 V ATOM 1709 O O . VAL A 1 211 ? 8.075 9.212 4.113 1.0 93.83 ? 211 VAL A O 1 O49373 UNP 211 V ATOM 1710 C CG1 . VAL A 1 211 ? 8.776 6.913 6.321 1.0 93.83 ? 211 VAL A CG1 1 O49373 UNP 211 V ATOM 1711 C CG2 . VAL A 1 211 ? 9.393 8.300 8.248 1.0 93.83 ? 211 VAL A CG2 1 O49373 UNP 211 V ATOM 1712 N N . GLY A 1 212 ? 6.063 8.937 5.087 1.0 90.56 ? 212 GLY A N 1 O49373 UNP 212 G ATOM 1713 C CA . GLY A 1 212 ? 5.325 8.767 3.838 1.0 90.56 ? 212 GLY A CA 1 O49373 UNP 212 G ATOM 1714 C C . GLY A 1 212 ? 5.458 9.978 2.911 1.0 90.56 ? 212 GLY A C 1 O49373 UNP 212 G ATOM 1715 O O . GLY A 1 212 ? 5.688 9.808 1.706 1.0 90.56 ? 212 GLY A O 1 O49373 UNP 212 G ATOM 1716 N N . GLU A 1 213 ? 5.358 11.188 3.470 1.0 91.31 ? 213 GLU A N 1 O49373 UNP 213 E ATOM 1717 C CA . GLU A 1 213 ? 5.561 12.449 2.752 1.0 91.31 ? 213 GLU A CA 1 O49373 UNP 213 E ATOM 1718 C C . GLU A 1 213 ? 7.025 12.584 2.286 1.0 91.31 ? 213 GLU A C 1 O49373 UNP 213 E ATOM 1719 C CB . GLU A 1 213 ? 5.098 13.638 3.637 1.0 91.31 ? 213 GLU A CB 1 O49373 UNP 213 E ATOM 1720 O O . GLU A 1 213 ? 7.298 12.759 1.091 1.0 91.31 ? 213 GLU A O 1 O49373 UNP 213 E ATOM 1721 C CG . GLU A 1 213 ? 5.165 14.949 2.841 1.0 91.31 ? 213 GLU A CG 1 O49373 UNP 213 E ATOM 1722 C CD . GLU A 1 213 ? 4.719 16.262 3.526 1.0 91.31 ? 213 GLU A CD 1 O49373 UNP 213 E ATOM 1723 O OE1 . GLU A 1 213 ? 4.414 17.215 2.763 1.0 91.31 ? 213 GLU A OE1 1 O49373 UNP 213 E ATOM 1724 O OE2 . GLU A 1 213 ? 4.880 16.453 4.751 1.0 91.31 ? 213 GLU A OE2 1 O49373 UNP 213 E ATOM 1725 N N . GLY A 1 214 ? 7.989 12.452 3.202 1.0 93.90 ? 214 GLY A N 1 O49373 UNP 214 G ATOM 1726 C CA . GLY A 1 214 ? 9.410 12.658 2.920 1.0 93.90 ? 214 GLY A CA 1 O49373 UNP 214 G ATOM 1727 C C . GLY A 1 214 ? 9.977 11.706 1.860 1.0 93.90 ? 214 GLY A C 1 O49373 UNP 214 G ATOM 1728 O O . GLY A 1 214 ? 10.675 12.149 0.940 1.0 93.90 ? 214 GLY A O 1 O49373 UNP 214 G ATOM 1729 N N . ILE A 1 215 ? 9.605 10.420 1.905 1.0 94.46 ? 215 ILE A N 1 O49373 UNP 215 I ATOM 1730 C CA . ILE A 1 215 ? 9.994 9.421 0.895 1.0 94.46 ? 215 ILE A CA 1 O49373 UNP 215 I ATOM 1731 C C . ILE A 1 215 ? 9.530 9.842 -0.501 1.0 94.46 ? 215 ILE A C 1 O49373 UNP 215 I ATOM 1732 C CB . ILE A 1 215 ? 9.430 8.032 1.274 1.0 94.46 ? 215 ILE A CB 1 O49373 UNP 215 I ATOM 1733 O O . ILE A 1 215 ? 10.297 9.740 -1.465 1.0 94.46 ? 215 ILE A O 1 O49373 UNP 215 I ATOM 1734 C CG1 . ILE A 1 215 ? 10.254 7.447 2.444 1.0 94.46 ? 215 ILE A CG1 1 O49373 UNP 215 I ATOM 1735 C CG2 . ILE A 1 215 ? 9.438 7.047 0.085 1.0 94.46 ? 215 ILE A CG2 1 O49373 UNP 215 I ATOM 1736 C CD1 . ILE A 1 215 ? 9.627 6.196 3.068 1.0 94.46 ? 215 ILE A CD1 1 O49373 UNP 215 I ATOM 1737 N N . LEU A 1 216 ? 8.294 10.332 -0.642 1.0 93.05 ? 216 LEU A N 1 O49373 UNP 216 L ATOM 1738 C CA . LEU A 1 216 ? 7.796 10.799 -1.934 1.0 93.05 ? 216 LEU A CA 1 O49373 UNP 216 L ATOM 1739 C C . LEU A 1 216 ? 8.628 11.991 -2.434 1.0 93.05 ? 216 LEU A C 1 O49373 UNP 216 L ATOM 1740 C CB . LEU A 1 216 ? 6.298 11.136 -1.822 1.0 93.05 ? 216 LEU A CB 1 O49373 UNP 216 L ATOM 1741 O O . LEU A 1 216 ? 9.091 11.979 -3.576 1.0 93.05 ? 216 LEU A O 1 O49373 UNP 216 L ATOM 1742 C CG . LEU A 1 216 ? 5.710 11.669 -3.141 1.0 93.05 ? 216 LEU A CG 1 O49373 UNP 216 L ATOM 1743 C CD1 . LEU A 1 216 ? 5.598 10.580 -4.209 1.0 93.05 ? 216 LEU A CD1 1 O49373 UNP 216 L ATOM 1744 C CD2 . LEU A 1 216 ? 4.316 12.243 -2.946 1.0 93.05 ? 216 LEU A CD2 1 O49373 UNP 216 L ATOM 1745 N N . TYR A 1 217 ? 8.883 12.993 -1.587 1.0 92.43 ? 217 TYR A N 1 O49373 UNP 217 Y ATOM 1746 C CA . TYR A 1 217 ? 9.657 14.177 -1.983 1.0 92.43 ? 217 TYR A CA 1 O49373 UNP 217 Y ATOM 1747 C C . TYR A 1 217 ? 11.088 13.859 -2.420 1.0 92.43 ? 217 TYR A C 1 O49373 UNP 217 Y ATOM 1748 C CB . TYR A 1 217 ? 9.689 15.213 -0.857 1.0 92.43 ? 217 TYR A CB 1 O49373 UNP 217 Y ATOM 1749 O O . TYR A 1 217 ? 11.592 14.511 -3.341 1.0 92.43 ? 217 TYR A O 1 O49373 UNP 217 Y ATOM 1750 C CG . TYR A 1 217 ? 8.466 16.097 -0.836 1.0 92.43 ? 217 TYR A CG 1 O49373 UNP 217 Y ATOM 1751 C CD1 . TYR A 1 217 ? 8.311 17.134 -1.779 1.0 92.43 ? 217 TYR A CD1 1 O49373 UNP 217 Y ATOM 1752 C CD2 . TYR A 1 217 ? 7.472 15.875 0.124 1.0 92.43 ? 217 TYR A CD2 1 O49373 UNP 217 Y ATOM 1753 C CE1 . TYR A 1 217 ? 7.165 17.958 -1.742 1.0 92.43 ? 217 TYR A CE1 1 O49373 UNP 217 Y ATOM 1754 C CE2 . TYR A 1 217 ? 6.319 16.671 0.135 1.0 92.43 ? 217 TYR A CE2 1 O49373 UNP 217 Y ATOM 1755 O OH . TYR A 1 217 ? 5.060 18.506 -0.689 1.0 92.43 ? 217 TYR A OH 1 O49373 UNP 217 Y ATOM 1756 C CZ . TYR A 1 217 ? 6.165 17.724 -0.775 1.0 92.43 ? 217 TYR A CZ 1 O49373 UNP 217 Y ATOM 1757 N N . ARG A 1 218 ? 11.736 12.850 -1.826 1.0 94.28 ? 218 ARG A N 1 O49373 UNP 218 R ATOM 1758 C CA . ARG A 1 218 ? 13.071 12.394 -2.248 1.0 94.28 ? 218 ARG A CA 1 O49373 UNP 218 R ATOM 1759 C C . ARG A 1 218 ? 13.107 11.910 -3.705 1.0 94.28 ? 218 ARG A C 1 O49373 UNP 218 R ATOM 1760 C CB . ARG A 1 218 ? 13.573 11.305 -1.285 1.0 94.28 ? 218 ARG A CB 1 O49373 UNP 218 R ATOM 1761 O O . ARG A 1 218 ? 14.151 12.019 -4.343 1.0 94.28 ? 218 ARG A O 1 O49373 UNP 218 R ATOM 1762 C CG . ARG A 1 218 ? 14.023 11.862 0.078 1.0 94.28 ? 218 ARG A CG 1 O49373 UNP 218 R ATOM 1763 C CD . ARG A 1 218 ? 14.414 10.706 1.004 1.0 94.28 ? 218 ARG A CD 1 O49373 UNP 218 R ATOM 1764 N NE . ARG A 1 218 ? 14.971 11.168 2.286 1.0 94.28 ? 218 ARG A NE 1 O49373 UNP 218 R ATOM 1765 N NH1 . ARG A 1 218 ? 15.368 9.077 3.158 1.0 94.28 ? 218 ARG A NH1 1 O49373 UNP 218 R ATOM 1766 N NH2 . ARG A 1 218 ? 16.022 10.852 4.285 1.0 94.28 ? 218 ARG A NH2 1 O49373 UNP 218 R ATOM 1767 C CZ . ARG A 1 218 ? 15.447 10.371 3.229 1.0 94.28 ? 218 ARG A CZ 1 O49373 UNP 218 R ATOM 1768 N N . HIS A 1 219 ? 11.985 11.461 -4.281 1.0 92.30 ? 219 HIS A N 1 O49373 UNP 219 H ATOM 1769 C CA . HIS A 1 219 ? 11.906 11.087 -5.704 1.0 92.30 ? 219 HIS A CA 1 O49373 UNP 219 H ATOM 1770 C C . HIS A 1 219 ? 11.867 12.301 -6.649 1.0 92.30 ? 219 HIS A C 1 O49373 UNP 219 H ATOM 1771 C CB . HIS A 1 219 ? 10.698 10.171 -5.951 1.0 92.30 ? 219 HIS A CB 1 O49373 UNP 219 H ATOM 1772 O O . HIS A 1 219 ? 12.221 12.186 -7.822 1.0 92.30 ? 219 HIS A O 1 O49373 UNP 219 H ATOM 1773 C CG . HIS A 1 219 ? 10.818 8.823 -5.285 1.0 92.30 ? 219 HIS A CG 1 O49373 UNP 219 H ATOM 1774 C CD2 . HIS A 1 219 ? 11.194 7.651 -5.886 1.0 92.30 ? 219 HIS A CD2 1 O49373 UNP 219 H ATOM 1775 N ND1 . HIS A 1 219 ? 10.582 8.532 -3.962 1.0 92.30 ? 219 HIS A ND1 1 O49373 UNP 219 H ATOM 1776 C CE1 . HIS A 1 219 ? 10.804 7.223 -3.773 1.0 92.30 ? 219 HIS A CE1 1 O49373 UNP 219 H ATOM 1777 N NE2 . HIS A 1 219 ? 11.205 6.638 -4.918 1.0 92.30 ? 219 HIS A NE2 1 O49373 UNP 219 H ATOM 1778 N N . PHE A 1 220 ? 11.489 13.478 -6.144 1.0 90.23 ? 220 PHE A N 1 O49373 UNP 220 F ATOM 1779 C CA . PHE A 1 220 ? 11.387 14.718 -6.921 1.0 90.23 ? 220 PHE A CA 1 O49373 UNP 220 F ATOM 1780 C C . PHE A 1 220 ? 12.542 15.693 -6.676 1.0 90.23 ? 220 PHE A C 1 O49373 UNP 220 F ATOM 1781 C CB . PHE A 1 220 ? 10.023 15.361 -6.658 1.0 90.23 ? 220 PHE A CB 1 O49373 UNP 220 F ATOM 1782 O O . PHE A 1 220 ? 12.560 16.784 -7.249 1.0 90.23 ? 220 PHE A O 1 O49373 UNP 220 F ATOM 1783 C CG . PHE A 1 220 ? 8.858 14.453 -6.996 1.0 90.23 ? 220 PHE A CG 1 O49373 UNP 220 F ATOM 1784 C CD1 . PHE A 1 220 ? 8.716 13.948 -8.299 1.0 90.23 ? 220 PHE A CD1 1 O49373 UNP 220 F ATOM 1785 C CD2 . PHE A 1 220 ? 7.933 14.078 -6.009 1.0 90.23 ? 220 PHE A CD2 1 O49373 UNP 220 F ATOM 1786 C CE1 . PHE A 1 220 ? 7.651 13.097 -8.633 1.0 90.23 ? 220 PHE A CE1 1 O49373 UNP 220 F ATOM 1787 C CE2 . PHE A 1 220 ? 6.863 13.232 -6.344 1.0 90.23 ? 220 PHE A CE2 1 O49373 UNP 220 F ATOM 1788 C CZ . PHE A 1 220 ? 6.726 12.731 -7.647 1.0 90.23 ? 220 PHE A CZ 1 O49373 UNP 220 F ATOM 1789 N N . LYS A 1 221 ? 13.524 15.299 -5.860 1.0 90.29 ? 221 LYS A N 1 O49373 UNP 221 K ATOM 1790 C CA . LYS A 1 221 ? 14.714 16.091 -5.554 1.0 90.29 ? 221 LYS A CA 1 O49373 UNP 221 K ATOM 1791 C C . LYS A 1 221 ? 15.988 15.351 -5.977 1.0 90.29 ? 221 LYS A C 1 O49373 UNP 221 K ATOM 1792 C CB . LYS A 1 221 ? 14.753 16.419 -4.057 1.0 90.29 ? 221 LYS A CB 1 O49373 UNP 221 K ATOM 1793 O O . LYS A 1 221 ? 16.121 14.160 -5.703 1.0 90.29 ? 221 LYS A O 1 O49373 UNP 221 K ATOM 1794 C CG . LYS A 1 221 ? 13.681 17.441 -3.648 1.0 90.29 ? 221 LYS A CG 1 O49373 UNP 221 K ATOM 1795 C CD . LYS A 1 221 ? 13.781 17.676 -2.138 1.0 90.29 ? 221 LYS A CD 1 O49373 UNP 221 K ATOM 1796 C CE . LYS A 1 221 ? 12.760 18.697 -1.633 1.0 90.29 ? 221 LYS A CE 1 O49373 UNP 221 K ATOM 1797 N NZ . LYS A 1 221 ? 12.837 18.781 -0.154 1.0 90.29 ? 221 LYS A NZ 1 O49373 UNP 221 K ATOM 1798 N N . PRO A 1 222 ? 16.962 16.048 -6.584 1.0 91.50 ? 222 PRO A N 1 O49373 UNP 222 P ATOM 1799 C CA . PRO A 1 222 ? 18.311 15.526 -6.756 1.0 91.50 ? 222 PRO A CA 1 O49373 UNP 222 P ATOM 1800 C C . PRO A 1 222 ? 18.906 15.022 -5.439 1.0 91.50 ? 222 PRO A C 1 O49373 UNP 222 P ATOM 1801 C CB . PRO A 1 222 ? 19.136 16.690 -7.301 1.0 91.50 ? 222 PRO A CB 1 O49373 UNP 222 P ATOM 1802 O O . PRO A 1 222 ? 18.747 15.661 -4.396 1.0 91.50 ? 222 PRO A O 1 O49373 UNP 222 P ATOM 1803 C CG . PRO A 1 222 ? 18.112 17.581 -7.998 1.0 91.50 ? 222 PRO A CG 1 O49373 UNP 222 P ATOM 1804 C CD . PRO A 1 222 ? 16.829 17.356 -7.200 1.0 91.50 ? 222 PRO A CD 1 O49373 UNP 222 P ATOM 1805 N N . ARG A 1 223 ? 19.659 13.919 -5.511 1.0 91.84 ? 223 ARG A N 1 O49373 UNP 223 R ATOM 1806 C CA . ARG A 1 223 ? 20.248 13.253 -4.341 1.0 91.84 ? 223 ARG A CA 1 O49373 UNP 223 R ATOM 1807 C C . ARG A 1 223 ? 21.054 14.179 -3.438 1.0 91.84 ? 223 ARG A C 1 O49373 UNP 223 R ATOM 1808 C CB . ARG A 1 223 ? 21.044 12.022 -4.787 1.0 91.84 ? 223 ARG A CB 1 O49373 UNP 223 R ATOM 1809 O O . ARG A 1 223 ? 20.865 14.197 -2.226 1.0 91.84 ? 223 ARG A O 1 O49373 UNP 223 R ATOM 1810 C CG . ARG A 1 223 ? 21.544 11.225 -3.578 1.0 91.84 ? 223 ARG A CG 1 O49373 UNP 223 R ATOM 1811 C CD . ARG A 1 223 ? 22.284 9.969 -4.030 1.0 91.84 ? 223 ARG A CD 1 O49373 UNP 223 R ATOM 1812 N NE . ARG A 1 223 ? 22.744 9.224 -2.859 1.0 91.84 ? 223 ARG A NE 1 O49373 UNP 223 R ATOM 1813 N NH1 . ARG A 1 223 ? 24.907 9.987 -2.662 1.0 91.84 ? 223 ARG A NH1 1 O49373 UNP 223 R ATOM 1814 N NH2 . ARG A 1 223 ? 24.028 8.571 -1.150 1.0 91.84 ? 223 ARG A NH2 1 O49373 UNP 223 R ATOM 1815 C CZ . ARG A 1 223 ? 23.901 9.270 -2.237 1.0 91.84 ? 223 ARG A CZ 1 O49373 UNP 223 R ATOM 1816 N N . PHE A 1 224 ? 21.930 14.974 -4.042 1.0 91.89 ? 224 PHE A N 1 O49373 UNP 224 F ATOM 1817 C CA . PHE A 1 224 ? 22.788 15.894 -3.304 1.0 91.89 ? 224 PHE A CA 1 O49373 UNP 224 F ATOM 1818 C C . PHE A 1 224 ? 21.989 16.968 -2.549 1.0 91.89 ? 224 PHE A C 1 O49373 UNP 224 F ATOM 1819 C CB . PHE A 1 224 ? 23.799 16.519 -4.274 1.0 91.89 ? 224 PHE A CB 1 O49373 UNP 224 F ATOM 1820 O O . PHE A 1 224 ? 22.406 17.370 -1.469 1.0 91.89 ? 224 PHE A O 1 O49373 UNP 224 F ATOM 1821 C CG . PHE A 1 224 ? 23.214 17.563 -5.208 1.0 91.89 ? 224 PHE A CG 1 O49373 UNP 224 F ATOM 1822 C CD1 . PHE A 1 224 ? 22.659 17.194 -6.449 1.0 91.89 ? 224 PHE A CD1 1 O49373 UNP 224 F ATOM 1823 C CD2 . PHE A 1 224 ? 23.244 18.919 -4.833 1.0 91.89 ? 224 PHE A CD2 1 O49373 UNP 224 F ATOM 1824 C CE1 . PHE A 1 224 ? 22.136 18.180 -7.307 1.0 91.89 ? 224 PHE A CE1 1 O49373 UNP 224 F ATOM 1825 C CE2 . PHE A 1 224 ? 22.735 19.902 -5.697 1.0 91.89 ? 224 PHE A CE2 1 O49373 UNP 224 F ATOM 1826 C CZ . PHE A 1 224 ? 22.171 19.533 -6.930 1.0 91.89 ? 224 PHE A CZ 1 O49373 UNP 224 F ATOM 1827 N N . LEU A 1 225 ? 20.831 17.403 -3.070 1.0 92.38 ? 225 LEU A N 1 O49373 UNP 225 L ATOM 1828 C CA . LEU A 1 225 ? 20.024 18.445 -2.431 1.0 92.38 ? 225 LEU A CA 1 O49373 UNP 225 L ATOM 1829 C C . LEU A 1 225 ? 19.343 17.944 -1.164 1.0 92.38 ? 225 LEU A C 1 O49373 UNP 225 L ATOM 1830 C CB . LEU A 1 225 ? 18.963 19.014 -3.393 1.0 92.38 ? 225 LEU A CB 1 O49373 UNP 225 L ATOM 1831 O O . LEU A 1 225 ? 19.379 18.636 -0.153 1.0 92.38 ? 225 LEU A O 1 O49373 UNP 225 L ATOM 1832 C CG . LEU A 1 225 ? 19.515 19.922 -4.500 1.0 92.38 ? 225 LEU A CG 1 O49373 UNP 225 L ATOM 1833 C CD1 . LEU A 1 225 ? 18.372 20.471 -5.351 1.0 92.38 ? 225 LEU A CD1 1 O49373 UNP 225 L ATOM 1834 C CD2 . LEU A 1 225 ? 20.260 21.139 -3.947 1.0 92.38 ? 225 LEU A CD2 1 O49373 UNP 225 L ATOM 1835 N N . TRP A 1 226 ? 18.727 16.762 -1.194 1.0 93.62 ? 226 TRP A N 1 O49373 UNP 226 W ATOM 1836 C CA . TRP A 1 226 ? 18.081 16.247 0.012 1.0 93.62 ? 226 TRP A CA 1 O49373 UNP 226 W ATOM 1837 C C . TRP A 1 226 ? 19.107 15.738 1.034 1.0 93.62 ? 226 TRP A C 1 O49373 UNP 226 W ATOM 1838 C CB . TRP A 1 226 ? 16.991 15.245 -0.349 1.0 93.62 ? 226 TRP A CB 1 O49373 UNP 226 W ATOM 1839 O O . TRP A 1 226 ? 18.923 15.959 2.224 1.0 93.62 ? 226 TRP A O 1 O49373 UNP 226 W ATOM 1840 C CG . TRP A 1 226 ? 17.437 13.982 -1.001 1.0 93.62 ? 226 TRP A CG 1 O49373 UNP 226 W ATOM 1841 C CD1 . TRP A 1 226 ? 17.232 13.645 -2.292 1.0 93.62 ? 226 TRP A CD1 1 O49373 UNP 226 W ATOM 1842 C CD2 . TRP A 1 226 ? 18.041 12.817 -0.367 1.0 93.62 ? 226 TRP A CD2 1 O49373 UNP 226 W ATOM 1843 C CE2 . TRP A 1 226 ? 18.226 11.815 -1.363 1.0 93.62 ? 226 TRP A CE2 1 O49373 UNP 226 W ATOM 1844 C CE3 . TRP A 1 226 ? 18.364 12.475 0.962 1.0 93.62 ? 226 TRP A CE3 1 O49373 UNP 226 W ATOM 1845 N NE1 . TRP A 1 226 ? 17.621 12.337 -2.483 1.0 93.62 ? 226 TRP A NE1 1 O49373 UNP 226 W ATOM 1846 C CH2 . TRP A 1 226 ? 19.062 10.242 0.257 1.0 93.62 ? 226 TRP A CH2 1 O49373 UNP 226 W ATOM 1847 C CZ2 . TRP A 1 226 ? 18.777 10.560 -1.078 1.0 93.62 ? 226 TRP A CZ2 1 O49373 UNP 226 W ATOM 1848 C CZ3 . TRP A 1 226 ? 18.840 11.190 1.273 1.0 93.62 ? 226 TRP A CZ3 1 O49373 UNP 226 W ATOM 1849 N N . LYS A 1 227 ? 20.260 15.198 0.608 1.0 94.27 ? 227 LYS A N 1 O49373 UNP 227 K ATOM 1850 C CA . LYS A 1 227 ? 21.374 14.912 1.535 1.0 94.27 ? 227 LYS A CA 1 O49373 UNP 227 K ATOM 1851 C C . LYS A 1 227 ? 21.917 16.184 2.199 1.0 94.27 ? 227 LYS A C 1 O49373 UNP 227 K ATOM 1852 C CB . LYS A 1 227 ? 22.500 14.148 0.818 1.0 94.27 ? 227 LYS A CB 1 O49373 UNP 227 K ATOM 1853 O O . LYS A 1 227 ? 22.196 16.165 3.393 1.0 94.27 ? 227 LYS A O 1 O49373 UNP 227 K ATOM 1854 C CG . LYS A 1 227 ? 22.182 12.673 0.505 1.0 94.27 ? 227 LYS A CG 1 O49373 UNP 227 K ATOM 1855 C CD . LYS A 1 227 ? 22.054 11.784 1.759 1.0 94.27 ? 227 LYS A CD 1 O49373 UNP 227 K ATOM 1856 C CE . LYS A 1 227 ? 21.990 10.296 1.364 1.0 94.27 ? 227 LYS A CE 1 O49373 UNP 227 K ATOM 1857 N NZ . LYS A 1 227 ? 21.427 9.407 2.422 1.0 94.27 ? 227 LYS A NZ 1 O49373 UNP 227 K ATOM 1858 N N . LEU A 1 228 ? 22.011 17.292 1.459 1.0 94.02 ? 228 LEU A N 1 O49373 UNP 228 L ATOM 1859 C CA . LEU A 1 228 ? 22.386 18.595 2.016 1.0 94.02 ? 228 LEU A CA 1 O49373 UNP 228 L ATOM 1860 C C . LEU A 1 228 ? 21.335 19.110 3.013 1.0 94.02 ? 228 LEU A C 1 O49373 UNP 228 L ATOM 1861 C CB . LEU A 1 228 ? 22.612 19.582 0.854 1.0 94.02 ? 228 LEU A CB 1 O49373 UNP 228 L ATOM 1862 O O . LEU A 1 228 ? 21.694 19.578 4.087 1.0 94.02 ? 228 LEU A O 1 O49373 UNP 228 L ATOM 1863 C CG . LEU A 1 228 ? 23.048 20.992 1.288 1.0 94.02 ? 228 LEU A CG 1 O49373 UNP 228 L ATOM 1864 C CD1 . LEU A 1 228 ? 24.444 20.977 1.907 1.0 94.02 ? 228 LEU A CD1 1 O49373 UNP 228 L ATOM 1865 C CD2 . LEU A 1 228 ? 23.071 21.921 0.075 1.0 94.02 ? 228 LEU A CD2 1 O49373 UNP 228 L ATOM 1866 N N . GLN A 1 229 ? 20.043 18.988 2.690 1.0 94.43 ? 229 GLN A N 1 O49373 UNP 229 Q ATOM 1867 C CA . GLN A 1 229 ? 18.949 19.353 3.602 1.0 94.43 ? 229 GLN A CA 1 O49373 UNP 229 Q ATOM 1868 C C . GLN A 1 229 ? 18.969 18.528 4.890 1.0 94.43 ? 229 GLN A C 1 O49373 UNP 229 Q ATOM 1869 C CB . GLN A 1 229 ? 17.591 19.190 2.900 1.0 94.43 ? 229 GLN A CB 1 O49373 UNP 229 Q ATOM 1870 O O . GLN A 1 229 ? 18.747 19.086 5.961 1.0 94.43 ? 229 GLN A O 1 O49373 UNP 229 Q ATOM 1871 C CG . GLN A 1 229 ? 17.345 20.333 1.915 1.0 94.43 ? 229 GLN A CG 1 O49373 UNP 229 Q ATOM 1872 C CD . GLN A 1 229 ? 16.002 20.275 1.191 1.0 94.43 ? 229 GLN A CD 1 O49373 UNP 229 Q ATOM 1873 N NE2 . GLN A 1 229 ? 15.487 21.429 0.821 1.0 94.43 ? 229 GLN A NE2 1 O49373 UNP 229 Q ATOM 1874 O OE1 . GLN A 1 229 ? 15.388 19.253 0.900 1.0 94.43 ? 229 GLN A OE1 1 O49373 UNP 229 Q ATOM 1875 N N . ASN A 1 230 ? 19.279 17.235 4.789 1.0 92.92 ? 230 ASN A N 1 O49373 UNP 230 N ATOM 1876 C CA . ASN A 1 230 ? 19.449 16.365 5.944 1.0 92.92 ? 230 ASN A CA 1 O49373 UNP 230 N ATOM 1877 C C . ASN A 1 230 ? 20.635 16.801 6.812 1.0 92.92 ? 230 ASN A C 1 O49373 UNP 230 N ATOM 1878 C CB . ASN A 1 230 ? 19.605 14.920 5.447 1.0 92.92 ? 230 ASN A CB 1 O49373 UNP 230 N ATOM 1879 O O . ASN A 1 230 ? 20.494 16.938 8.019 1.0 92.92 ? 230 ASN A O 1 O49373 UNP 230 N ATOM 1880 C CG . ASN A 1 230 ? 19.508 13.954 6.608 1.0 92.92 ? 230 ASN A CG 1 O49373 UNP 230 N ATOM 1881 N ND2 . ASN A 1 230 ? 20.473 13.088 6.806 1.0 92.92 ? 230 ASN A ND2 1 O49373 UNP 230 N ATOM 1882 O OD1 . ASN A 1 230 ? 18.557 13.974 7.356 1.0 92.92 ? 230 ASN A OD1 1 O49373 UNP 230 N ATOM 1883 N N . TRP A 1 231 ? 21.785 17.095 6.196 1.0 93.17 ? 231 TRP A N 1 O49373 UNP 231 W ATOM 1884 C CA . TRP A 1 231 ? 22.981 17.544 6.915 1.0 93.17 ? 231 TRP A CA 1 O49373 UNP 231 W ATOM 1885 C C . TRP A 1 231 ? 22.783 18.882 7.643 1.0 93.17 ? 231 TRP A C 1 O49373 UNP 231 W ATOM 1886 C CB . TRP A 1 231 ? 24.149 17.622 5.928 1.0 93.17 ? 231 TRP A CB 1 O49373 UNP 231 W ATOM 1887 O O . TRP A 1 231 ? 23.246 19.041 8.767 1.0 93.17 ? 231 TRP A O 1 O49373 UNP 231 W ATOM 1888 C CG . TRP A 1 231 ? 25.434 18.100 6.526 1.0 93.17 ? 231 TRP A CG 1 O49373 UNP 231 W ATOM 1889 C CD1 . TRP A 1 231 ? 26.148 17.453 7.474 1.0 93.17 ? 231 TRP A CD1 1 O49373 UNP 231 W ATOM 1890 C CD2 . TRP A 1 231 ? 26.139 19.358 6.288 1.0 93.17 ? 231 TRP A CD2 1 O49373 UNP 231 W ATOM 1891 C CE2 . TRP A 1 231 ? 27.298 19.391 7.119 1.0 93.17 ? 231 TRP A CE2 1 O49373 UNP 231 W ATOM 1892 C CE3 . TRP A 1 231 ? 25.908 20.482 5.469 1.0 93.17 ? 231 TRP A CE3 1 O49373 UNP 231 W ATOM 1893 N NE1 . TRP A 1 231 ? 27.251 18.207 7.822 1.0 93.17 ? 231 TRP A NE1 1 O49373 UNP 231 W ATOM 1894 C CH2 . TRP A 1 231 ? 27.937 21.569 6.281 1.0 93.17 ? 231 TRP A CH2 1 O49373 UNP 231 W ATOM 1895 C CZ2 . TRP A 1 231 ? 28.190 20.472 7.122 1.0 93.17 ? 231 TRP A CZ2 1 O49373 UNP 231 W ATOM 1896 C CZ3 . TRP A 1 231 ? 26.796 21.574 5.459 1.0 93.17 ? 231 TRP A CZ3 1 O49373 UNP 231 W ATOM 1897 N N . ILE A 1 232 ? 22.062 19.827 7.031 1.0 94.35 ? 232 ILE A N 1 O49373 UNP 232 I ATOM 1898 C CA . ILE A 1 232 ? 21.729 21.125 7.646 1.0 94.35 ? 232 ILE A CA 1 O49373 UNP 232 I ATOM 1899 C C . ILE A 1 232 ? 20.584 20.990 8.673 1.0 94.35 ? 232 ILE A C 1 O49373 UNP 232 I ATOM 1900 C CB . ILE A 1 232 ? 21.423 22.165 6.533 1.0 94.35 ? 232 ILE A CB 1 O49373 UNP 232 I ATOM 1901 O O . ILE A 1 232 ? 20.384 21.881 9.495 1.0 94.35 ? 232 ILE A O 1 O49373 UNP 232 I ATOM 1902 C CG1 . ILE A 1 232 ? 22.664 22.374 5.631 1.0 94.35 ? 232 ILE A CG1 1 O49373 UNP 232 I ATOM 1903 C CG2 . ILE A 1 232 ? 20.979 23.530 7.098 1.0 94.35 ? 232 ILE A CG2 1 O49373 UNP 232 I ATOM 1904 C CD1 . ILE A 1 232 ? 22.395 23.192 4.360 1.0 94.35 ? 232 ILE A CD1 1 O49373 UNP 232 I ATOM 1905 N N . GLY A 1 233 ? 19.814 19.898 8.639 1.0 92.60 ? 233 GLY A N 1 O49373 UNP 233 G ATOM 1906 C CA . GLY A 1 233 ? 18.633 19.718 9.485 1.0 92.60 ? 233 GLY A CA 1 O49373 UNP 233 G ATOM 1907 C C . GLY A 1 233 ? 17.478 20.641 9.088 1.0 92.60 ? 233 GLY A C 1 O49373 UNP 233 G ATOM 1908 O O . GLY A 1 233 ? 16.863 21.275 9.944 1.0 92.60 ? 233 GLY A O 1 O49373 UNP 233 G ATOM 1909 N N . PHE A 1 234 ? 17.175 20.745 7.789 1.0 91.33 ? 234 PHE A N 1 O49373 UNP 234 F ATOM 1910 C CA . PHE A 1 234 ? 16.171 21.676 7.264 1.0 91.33 ? 234 PHE A CA 1 O49373 UNP 234 F ATOM 1911 C C . PHE A 1 234 ? 15.041 21.000 6.471 1.0 91.33 ? 234 PHE A C 1 O49373 UNP 234 F ATOM 1912 C CB . PHE A 1 234 ? 16.863 22.768 6.437 1.0 91.33 ? 234 PHE A CB 1 O49373 UNP 234 F ATOM 1913 O O . PHE A 1 234 ? 15.252 20.090 5.666 1.0 91.33 ? 234 PHE A O 1 O49373 UNP 234 F ATOM 1914 C CG . PHE A 1 234 ? 15.900 23.807 5.890 1.0 91.33 ? 234 PHE A CG 1 O49373 UNP 234 F ATOM 1915 C CD1 . PHE A 1 234 ? 15.454 23.728 4.556 1.0 91.33 ? 234 PHE A CD1 1 O49373 UNP 234 F ATOM 1916 C CD2 . PHE A 1 234 ? 15.409 24.825 6.730 1.0 91.33 ? 234 PHE A CD2 1 O49373 UNP 234 F ATOM 1917 C CE1 . PHE A 1 234 ? 14.530 24.667 4.062 1.0 91.33 ? 234 PHE A CE1 1 O49373 UNP 234 F ATOM 1918 C CE2 . PHE A 1 234 ? 14.483 25.761 6.237 1.0 91.33 ? 234 PHE A CE2 1 O49373 UNP 234 F ATOM 1919 C CZ . PHE A 1 234 ? 14.046 25.685 4.903 1.0 91.33 ? 234 PHE A CZ 1 O49373 UNP 234 F ATOM 1920 N N . GLY A 1 235 ? 13.824 21.531 6.629 1.0 90.45 ? 235 GLY A N 1 O49373 UNP 235 G ATOM 1921 C CA . GLY A 1 235 ? 12.650 21.139 5.850 1.0 90.45 ? 235 GLY A CA 1 O49373 UNP 235 G ATOM 1922 C C . GLY A 1 235 ? 12.200 19.703 6.126 1.0 90.45 ? 235 GLY A C 1 O49373 UNP 235 G ATOM 1923 O O . GLY A 1 235 ? 12.256 19.233 7.257 1.0 90.45 ? 235 GLY A O 1 O49373 UNP 235 G ATOM 1924 N N . GLN A 1 236 ? 11.753 19.004 5.080 1.0 91.11 ? 236 GLN A N 1 O49373 UNP 236 Q ATOM 1925 C CA . GLN A 1 236 ? 11.223 17.636 5.193 1.0 91.11 ? 236 GLN A CA 1 O49373 UNP 236 Q ATOM 1926 C C . GLN A 1 236 ? 12.248 16.627 5.743 1.0 91.11 ? 236 GLN A C 1 O49373 UNP 236 Q ATOM 1927 C CB . GLN A 1 236 ? 10.686 17.179 3.819 1.0 91.11 ? 236 GLN A CB 1 O49373 UNP 236 Q ATOM 1928 O O . GLN A 1 236 ? 11.875 15.685 6.428 1.0 91.11 ? 236 GLN A O 1 O49373 UNP 236 Q ATOM 1929 C CG . GLN A 1 236 ? 9.436 17.950 3.334 1.0 91.11 ? 236 GLN A CG 1 O49373 UNP 236 Q ATOM 1930 C CD . GLN A 1 236 ? 8.201 17.734 4.213 1.0 91.11 ? 236 GLN A CD 1 O49373 UNP 236 Q ATOM 1931 N NE2 . GLN A 1 236 ? 7.089 18.377 3.952 1.0 91.11 ? 236 GLN A NE2 1 O49373 UNP 236 Q ATOM 1932 O OE1 . GLN A 1 236 ? 8.214 16.987 5.164 1.0 91.11 ? 236 GLN A OE1 1 O49373 UNP 236 Q ATOM 1933 N N . GLU A 1 237 ? 13.546 16.839 5.513 1.0 94.54 ? 237 GLU A N 1 O49373 UNP 237 E ATOM 1934 C CA . GLU A 1 237 ? 14.588 15.929 6.015 1.0 94.54 ? 237 GLU A CA 1 O49373 UNP 237 E ATOM 1935 C C . GLU A 1 237 ? 14.795 16.050 7.533 1.0 94.54 ? 237 GLU A C 1 O49373 UNP 237 E ATOM 1936 C CB . GLU A 1 237 ? 15.898 16.194 5.270 1.0 94.54 ? 237 GLU A CB 1 O49373 UNP 237 E ATOM 1937 O O . GLU A 1 237 ? 15.106 15.060 8.196 1.0 94.54 ? 237 GLU A O 1 O49373 UNP 237 E ATOM 1938 C CG . GLU A 1 237 ? 15.799 15.960 3.754 1.0 94.54 ? 237 GLU A CG 1 O49373 UNP 237 E ATOM 1939 C CD . GLU A 1 237 ? 15.525 14.500 3.354 1.0 94.54 ? 237 GLU A CD 1 O49373 UNP 237 E ATOM 1940 O OE1 . GLU A 1 237 ? 14.801 14.290 2.354 1.0 94.54 ? 237 GLU A OE1 1 O49373 UNP 237 E ATOM 1941 O OE2 . GLU A 1 237 ? 16.067 13.571 3.987 1.0 94.54 ? 237 GLU A OE2 1 O49373 UNP 237 E ATOM 1942 N N . LYS A 1 238 ? 14.538 17.232 8.115 1.0 95.49 ? 238 LYS A N 1 O49373 UNP 238 K ATOM 1943 C CA . LYS A 1 238 ? 14.496 17.393 9.575 1.0 95.49 ? 238 LYS A CA 1 O49373 UNP 238 K ATOM 1944 C C . LYS A 1 238 ? 13.398 16.520 10.181 1.0 95.49 ? 238 LYS A C 1 O49373 UNP 238 K ATOM 1945 C CB . LYS A 1 238 ? 14.296 18.868 9.950 1.0 95.49 ? 238 LYS A CB 1 O49373 UNP 238 K ATOM 1946 O O . LYS A 1 238 ? 13.663 15.776 11.119 1.0 95.49 ? 238 LYS A O 1 O49373 UNP 238 K ATOM 1947 C CG . LYS A 1 238 ? 14.305 19.046 11.474 1.0 95.49 ? 238 LYS A CG 1 O49373 UNP 238 K ATOM 1948 C CD . LYS A 1 238 ? 14.154 20.509 11.899 1.0 95.49 ? 238 LYS A CD 1 O49373 UNP 238 K ATOM 1949 C CE . LYS A 1 238 ? 13.902 20.500 13.405 1.0 95.49 ? 238 LYS A CE 1 O49373 UNP 238 K ATOM 1950 N NZ . LYS A 1 238 ? 13.881 21.849 14.005 1.0 95.49 ? 238 LYS A NZ 1 O49373 UNP 238 K ATOM 1951 N N . LYS A 1 239 ? 12.196 16.566 9.600 1.0 95.45 ? 239 LYS A N 1 O49373 UNP 239 K ATOM 1952 C CA . LYS A 1 239 ? 11.072 15.743 10.053 1.0 95.45 ? 239 LYS A CA 1 O49373 UNP 239 K ATOM 1953 C C . LYS A 1 239 ? 11.369 14.248 9.941 1.0 95.45 ? 239 LYS A C 1 O49373 UNP 239 K ATOM 1954 C CB . LYS A 1 239 ? 9.824 16.030 9.235 1.0 95.45 ? 239 LYS A CB 1 O49373 UNP 239 K ATOM 1955 O O . LYS A 1 239 ? 11.061 13.504 10.858 1.0 95.45 ? 239 LYS A O 1 O49373 UNP 239 K ATOM 1956 C CG . LYS A 1 239 ? 9.284 17.471 9.288 1.0 95.45 ? 239 LYS A CG 1 O49373 UNP 239 K ATOM 1957 C CD . LYS A 1 239 ? 7.924 17.326 8.614 1.0 95.45 ? 239 LYS A CD 1 O49373 UNP 239 K ATOM 1958 C CE . LYS A 1 239 ? 6.992 18.507 8.434 1.0 95.45 ? 239 LYS A CE 1 O49373 UNP 239 K ATOM 1959 N NZ . LYS A 1 239 ? 5.756 17.918 7.854 1.0 95.45 ? 239 LYS A NZ 1 O49373 UNP 239 K ATOM 1960 N N . LEU A 1 240 ? 12.017 13.812 8.856 1.0 95.44 ? 240 LEU A N 1 O49373 UNP 240 L ATOM 1961 C CA . LEU A 1 240 ? 12.453 12.418 8.701 1.0 95.44 ? 240 LEU A CA 1 O49373 UNP 240 L ATOM 1962 C C . LEU A 1 240 ? 13.451 11.996 9.787 1.0 95.44 ? 240 LEU A C 1 O49373 UNP 240 L ATOM 1963 C CB . LEU A 1 240 ? 13.083 12.212 7.312 1.0 95.44 ? 240 LEU A CB 1 O49373 UNP 240 L ATOM 1964 O O . LEU A 1 240 ? 13.364 10.881 10.296 1.0 95.44 ? 240 LEU A O 1 O49373 UNP 240 L ATOM 1965 C CG . LEU A 1 240 ? 12.090 12.223 6.141 1.0 95.44 ? 240 LEU A CG 1 O49373 UNP 240 L ATOM 1966 C CD1 . LEU A 1 240 ? 12.845 12.050 4.826 1.0 95.44 ? 240 LEU A CD1 1 O49373 UNP 240 L ATOM 1967 C CD2 . LEU A 1 240 ? 11.104 11.069 6.242 1.0 95.44 ? 240 LEU A CD2 1 O49373 UNP 240 L ATOM 1968 N N . THR A 1 241 ? 14.370 12.886 10.165 1.0 95.93 ? 241 THR A N 1 O49373 UNP 241 T ATOM 1969 C CA . THR A 1 241 ? 15.326 12.635 11.253 1.0 95.93 ? 241 THR A CA 1 O49373 UNP 241 T ATOM 1970 C C . THR A 1 241 ? 14.614 12.505 12.604 1.0 95.93 ? 241 THR A C 1 O49373 UNP 241 T ATOM 1971 C CB . THR A 1 241 ? 16.388 13.743 11.304 1.0 95.93 ? 241 THR A CB 1 O49373 UNP 241 T ATOM 1972 O O . THR A 1 241 ? 14.879 11.564 13.351 1.0 95.93 ? 241 THR A O 1 O49373 UNP 241 T ATOM 1973 C CG2 . THR A 1 241 ? 17.430 13.504 12.396 1.0 95.93 ? 241 THR A CG2 1 O49373 UNP 241 T ATOM 1974 O OG1 . THR A 1 241 ? 17.097 13.795 10.089 1.0 95.93 ? 241 THR A OG1 1 O49373 UNP 241 T ATOM 1975 N N . GLU A 1 242 ? 13.672 13.405 12.900 1.0 96.46 ? 242 GLU A N 1 O49373 UNP 242 E ATOM 1976 C CA . GLU A 1 242 ? 12.844 13.362 14.116 1.0 96.46 ? 242 GLU A CA 1 O49373 UNP 242 E ATOM 1977 C C . GLU A 1 242 ? 11.952 12.109 14.154 1.0 96.46 ? 242 GLU A C 1 O49373 UNP 242 E ATOM 1978 C CB . GLU A 1 242 ? 11.994 14.646 14.203 1.0 96.46 ? 242 GLU A CB 1 O49373 UNP 242 E ATOM 1979 O O . GLU A 1 242 ? 11.873 11.432 15.181 1.0 96.46 ? 242 GLU A O 1 O49373 UNP 242 E ATOM 1980 C CG . GLU A 1 242 ? 12.847 15.896 14.503 1.0 96.46 ? 242 GLU A CG 1 O49373 UNP 242 E ATOM 1981 C CD . GLU A 1 242 ? 12.085 17.233 14.407 1.0 96.46 ? 242 GLU A CD 1 O49373 UNP 242 E ATOM 1982 O OE1 . GLU A 1 242 ? 12.683 18.267 14.800 1.0 96.46 ? 242 GLU A OE1 1 O49373 UNP 242 E ATOM 1983 O OE2 . GLU A 1 242 ? 10.953 17.273 13.879 1.0 96.46 ? 242 GLU A OE2 1 O49373 UNP 242 E ATOM 1984 N N . ALA A 1 243 ? 11.345 11.740 13.024 1.0 96.70 ? 243 ALA A N 1 O49373 UNP 243 A ATOM 1985 C CA . ALA A 1 243 ? 10.553 10.524 12.880 1.0 96.70 ? 243 ALA A CA 1 O49373 UNP 243 A ATOM 1986 C C . ALA A 1 243 ? 11.394 9.264 13.129 1.0 96.70 ? 243 ALA A C 1 O49373 UNP 243 A ATOM 1987 C CB . ALA A 1 243 ? 9.925 10.512 11.481 1.0 96.70 ? 243 ALA A CB 1 O49373 UNP 243 A ATOM 1988 O O . ALA A 1 243 ? 10.981 8.386 13.888 1.0 96.70 ? 243 ALA A O 1 O49373 UNP 243 A ATOM 1989 N N . ASN A 1 244 ? 12.604 9.193 12.559 1.0 96.45 ? 244 ASN A N 1 O49373 UNP 244 N ATOM 1990 C CA . ASN A 1 244 ? 13.507 8.068 12.787 1.0 96.45 ? 244 ASN A CA 1 O49373 UNP 244 N ATOM 1991 C C . ASN A 1 244 ? 13.904 7.945 14.267 1.0 96.45 ? 244 ASN A C 1 O49373 UNP 244 N ATOM 1992 C CB . ASN A 1 244 ? 14.729 8.182 11.862 1.0 96.45 ? 244 ASN A CB 1 O49373 UNP 244 N ATOM 1993 O O . ASN A 1 244 ? 13.875 6.844 14.812 1.0 96.45 ? 244 ASN A O 1 O49373 UNP 244 N ATOM 1994 C CG . ASN A 1 244 ? 15.548 6.907 11.936 1.0 96.45 ? 244 ASN A CG 1 O49373 UNP 244 N ATOM 1995 N ND2 . ASN A 1 244 ? 16.641 6.909 12.660 1.0 96.45 ? 244 ASN A ND2 1 O49373 UNP 244 N ATOM 1996 O OD1 . ASN A 1 244 ? 15.158 5.884 11.395 1.0 96.45 ? 244 ASN A OD1 1 O49373 UNP 244 N ATOM 1997 N N . ALA A 1 245 ? 14.194 9.064 14.940 1.0 96.97 ? 245 ALA A N 1 O49373 UNP 245 A ATOM 1998 C CA . ALA A 1 245 ? 14.495 9.070 16.373 1.0 96.97 ? 245 ALA A CA 1 O49373 UNP 245 A ATOM 1999 C C . ALA A 1 245 ? 13.309 8.576 17.227 1.0 96.97 ? 245 ALA A C 1 O49373 UNP 245 A ATOM 2000 C CB . ALA A 1 245 ? 14.923 10.487 16.772 1.0 96.97 ? 245 ALA A CB 1 O49373 UNP 245 A ATOM 2001 O O . ALA A 1 245 ? 13.503 7.832 18.193 1.0 96.97 ? 245 ALA A O 1 O49373 UNP 245 A ATOM 2002 N N . THR A 1 246 ? 12.075 8.939 16.860 1.0 97.21 ? 246 THR A N 1 O49373 UNP 246 T ATOM 2003 C CA . THR A 1 246 ? 10.858 8.414 17.502 1.0 97.21 ? 246 THR A CA 1 O49373 UNP 246 T ATOM 2004 C C . THR A 1 246 ? 10.739 6.904 17.319 1.0 97.21 ? 246 THR A C 1 O49373 UNP 246 T ATOM 2005 C CB . THR A 1 246 ? 9.604 9.128 16.977 1.0 97.21 ? 246 THR A CB 1 O49373 UNP 246 T ATOM 2006 O O . THR A 1 246 ? 10.508 6.193 18.299 1.0 97.21 ? 246 THR A O 1 O49373 UNP 246 T ATOM 2007 C CG2 . THR A 1 246 ? 8.295 8.566 17.534 1.0 97.21 ? 246 THR A CG2 1 O49373 UNP 246 T ATOM 2008 O OG1 . THR A 1 246 ? 9.671 10.469 17.397 1.0 97.21 ? 246 THR A OG1 1 O49373 UNP 246 T ATOM 2009 N N . PHE A 1 247 ? 10.954 6.389 16.106 1.0 96.48 ? 247 PHE A N 1 O49373 UNP 247 F ATOM 2010 C CA . PHE A 1 247 ? 10.927 4.946 15.864 1.0 96.48 ? 247 PHE A CA 1 O49373 UNP 247 F ATOM 2011 C C . PHE A 1 247 ? 11.993 4.203 16.654 1.0 96.48 ? 247 PHE A C 1 O49373 UNP 247 F ATOM 2012 C CB . PHE A 1 247 ? 11.098 4.638 14.379 1.0 96.48 ? 247 PHE A CB 1 O49373 UNP 247 F ATOM 2013 O O . PHE A 1 247 ? 11.674 3.182 17.259 1.0 96.48 ? 247 PHE A O 1 O49373 UNP 247 F ATOM 2014 C CG . PHE A 1 247 ? 10.018 5.179 13.476 1.0 96.48 ? 247 PHE A CG 1 O49373 UNP 247 F ATOM 2015 C CD1 . PHE A 1 247 ? 8.682 5.308 13.909 1.0 96.48 ? 247 PHE A CD1 1 O49373 UNP 247 F ATOM 2016 C CD2 . PHE A 1 247 ? 10.356 5.513 12.158 1.0 96.48 ? 247 PHE A CD2 1 O49373 UNP 247 F ATOM 2017 C CE1 . PHE A 1 247 ? 7.693 5.782 13.035 1.0 96.48 ? 247 PHE A CE1 1 O49373 UNP 247 F ATOM 2018 C CE2 . PHE A 1 247 ? 9.363 5.969 11.286 1.0 96.48 ? 247 PHE A CE2 1 O49373 UNP 247 F ATOM 2019 C CZ . PHE A 1 247 ? 8.040 6.124 11.720 1.0 96.48 ? 247 PHE A CZ 1 O49373 UNP 247 F ATOM 2020 N N . ASP A 1 248 ? 13.219 4.721 16.699 1.0 97.23 ? 248 ASP A N 1 O49373 UNP 248 D ATOM 2021 C CA . ASP A 1 248 ? 14.315 4.104 17.443 1.0 97.23 ? 248 ASP A CA 1 O49373 UNP 248 D ATOM 2022 C C . ASP A 1 248 ? 13.976 4.022 18.934 1.0 97.23 ? 248 ASP A C 1 O49373 UNP 248 D ATOM 2023 C CB . ASP A 1 248 ? 15.622 4.877 17.191 1.0 97.23 ? 248 ASP A CB 1 O49373 UNP 248 D ATOM 2024 O O . ASP A 1 248 ? 14.057 2.946 19.528 1.0 97.23 ? 248 ASP A O 1 O49373 UNP 248 D ATOM 2025 C CG . ASP A 1 248 ? 16.122 4.766 15.743 1.0 97.23 ? 248 ASP A CG 1 O49373 UNP 248 D ATOM 2026 O OD1 . ASP A 1 248 ? 15.607 3.895 14.999 1.0 97.23 ? 248 ASP A OD1 1 O49373 UNP 248 D ATOM 2027 O OD2 . ASP A 1 248 ? 17.021 5.548 15.366 1.0 97.23 ? 248 ASP A OD2 1 O49373 UNP 248 D ATOM 2028 N N . ARG A 1 249 ? 13.489 5.121 19.527 1.0 97.07 ? 249 ARG A N 1 O49373 UNP 249 R ATOM 2029 C CA . ARG A 1 249 ? 13.075 5.158 20.938 1.0 97.07 ? 249 ARG A CA 1 O49373 UNP 249 R ATOM 2030 C C . ARG A 1 249 ? 11.932 4.187 21.235 1.0 97.07 ? 249 ARG A C 1 O49373 UNP 249 R ATOM 2031 C CB . ARG A 1 249 ? 12.704 6.600 21.318 1.0 97.07 ? 249 ARG A CB 1 O49373 UNP 249 R ATOM 2032 O O . ARG A 1 249 ? 12.007 3.431 22.206 1.0 97.07 ? 249 ARG A O 1 O49373 UNP 249 R ATOM 2033 C CG . ARG A 1 249 ? 12.195 6.699 22.769 1.0 97.07 ? 249 ARG A CG 1 O49373 UNP 249 R ATOM 2034 C CD . ARG A 1 249 ? 11.917 8.139 23.213 1.0 97.07 ? 249 ARG A CD 1 O49373 UNP 249 R ATOM 2035 N NE . ARG A 1 249 ? 10.983 8.827 22.308 1.0 97.07 ? 249 ARG A NE 1 O49373 UNP 249 R ATOM 2036 N NH1 . ARG A 1 249 ? 8.904 8.273 23.205 1.0 97.07 ? 249 ARG A NH1 1 O49373 UNP 249 R ATOM 2037 N NH2 . ARG A 1 249 ? 9.060 9.549 21.426 1.0 97.07 ? 249 ARG A NH2 1 O49373 UNP 249 R ATOM 2038 C CZ . ARG A 1 249 ? 9.665 8.868 22.336 1.0 97.07 ? 249 ARG A CZ 1 O49373 UNP 249 R ATOM 2039 N N . VAL A 1 250 ? 10.863 4.221 20.438 1.0 95.00 ? 250 VAL A N 1 O49373 UNP 250 V ATOM 2040 C CA . VAL A 1 250 ? 9.676 3.387 20.676 1.0 95.00 ? 250 VAL A CA 1 O49373 UNP 250 V ATOM 2041 C C . VAL A 1 250 ? 10.018 1.912 20.473 1.0 95.00 ? 250 VAL A C 1 O49373 UNP 250 V ATOM 2042 C CB . VAL A 1 250 ? 8.484 3.839 19.809 1.0 95.00 ? 250 VAL A CB 1 O49373 UNP 250 V ATOM 2043 O O . VAL A 1 250 ? 9.739 1.098 21.351 1.0 95.00 ? 250 VAL A O 1 O49373 UNP 250 V ATOM 2044 C CG1 . VAL A 1 250 ? 7.295 2.877 19.942 1.0 95.00 ? 250 VAL A CG1 1 O49373 UNP 250 V ATOM 2045 C CG2 . VAL A 1 250 ? 8.002 5.228 20.256 1.0 95.00 ? 250 VAL A CG2 1 O49373 UNP 250 V ATOM 2046 N N . CYS A 1 251 ? 10.689 1.557 19.376 1.0 96.20 ? 251 CYS A N 1 O49373 UNP 251 C ATOM 2047 C CA . CYS A 1 251 ? 11.076 0.175 19.100 1.0 96.20 ? 251 CYS A CA 1 O49373 UNP 251 C ATOM 2048 C C . CYS A 1 251 ? 12.026 -0.371 20.172 1.0 96.20 ? 251 CYS A C 1 O49373 UNP 251 C ATOM 2049 C CB . CYS A 1 251 ? 11.703 0.083 17.704 1.0 96.20 ? 251 CYS A CB 1 O49373 UNP 251 C ATOM 2050 O O . CYS A 1 251 ? 11.785 -1.463 20.685 1.0 96.20 ? 251 CYS A O 1 O49373 UNP 251 C ATOM 2051 S SG . CYS A 1 251 ? 10.446 0.404 16.434 1.0 96.20 ? 251 CYS A SG 1 O49373 UNP 251 C ATOM 2052 N N . ALA A 1 252 ? 13.050 0.393 20.574 1.0 97.21 ? 252 ALA A N 1 O49373 UNP 252 A ATOM 2053 C CA . ALA A 1 252 ? 13.993 -0.028 21.611 1.0 97.21 ? 252 ALA A CA 1 O49373 UNP 252 A ATOM 2054 C C . ALA A 1 252 ? 13.295 -0.325 22.947 1.0 97.21 ? 252 ALA A C 1 O49373 UNP 252 A ATOM 2055 C CB . ALA A 1 252 ? 15.061 1.057 21.783 1.0 97.21 ? 252 ALA A CB 1 O49373 UNP 252 A ATOM 2056 O O . ALA A 1 252 ? 13.593 -1.335 23.589 1.0 97.21 ? 252 ALA A O 1 O49373 UNP 252 A ATOM 2057 N N . LYS A 1 253 ? 12.314 0.501 23.341 1.0 96.28 ? 253 LYS A N 1 O49373 UNP 253 K ATOM 2058 C CA . LYS A 1 253 ? 11.502 0.277 24.548 1.0 96.28 ? 253 LYS A CA 1 O49373 UNP 253 K ATOM 2059 C C . LYS A 1 253 ? 10.813 -1.091 24.518 1.0 96.28 ? 253 LYS A C 1 O49373 UNP 253 K ATOM 2060 C CB . LYS A 1 253 ? 10.490 1.426 24.694 1.0 96.28 ? 253 LYS A CB 1 O49373 UNP 253 K ATOM 2061 O O . LYS A 1 253 ? 10.916 -1.843 25.487 1.0 96.28 ? 253 LYS A O 1 O49373 UNP 253 K ATOM 2062 C CG . LYS A 1 253 ? 9.557 1.268 25.906 1.0 96.28 ? 253 LYS A CG 1 O49373 UNP 253 K ATOM 2063 C CD . LYS A 1 253 ? 8.451 2.329 25.869 1.0 96.28 ? 253 LYS A CD 1 O49373 UNP 253 K ATOM 2064 C CE . LYS A 1 253 ? 7.445 2.092 27.001 1.0 96.28 ? 253 LYS A CE 1 O49373 UNP 253 K ATOM 2065 N NZ . LYS A 1 253 ? 6.272 2.995 26.879 1.0 96.28 ? 253 LYS A NZ 1 O49373 UNP 253 K ATOM 2066 N N . TYR A 1 254 ? 10.118 -1.420 23.428 1.0 95.20 ? 254 TYR A N 1 O49373 UNP 254 Y ATOM 2067 C CA . TYR A 1 254 ? 9.368 -2.678 23.325 1.0 95.20 ? 254 TYR A CA 1 O49373 UNP 254 Y ATOM 2068 C C . TYR A 1 254 ? 10.270 -3.898 23.116 1.0 95.20 ? 254 TYR A C 1 O49373 UNP 254 Y ATOM 2069 C CB . TYR A 1 254 ? 8.295 -2.570 22.235 1.0 95.20 ? 254 TYR A CB 1 O49373 UNP 254 Y ATOM 2070 O O . TYR A 1 254 ? 9.990 -4.953 23.679 1.0 95.20 ? 254 TYR A O 1 O49373 UNP 254 Y ATOM 2071 C CG . TYR A 1 254 ? 7.108 -1.733 22.671 1.0 95.20 ? 254 TYR A CG 1 O49373 UNP 254 Y ATOM 2072 C CD1 . TYR A 1 254 ? 6.132 -2.290 23.520 1.0 95.20 ? 254 TYR A CD1 1 O49373 UNP 254 Y ATOM 2073 C CD2 . TYR A 1 254 ? 6.988 -0.393 22.261 1.0 95.20 ? 254 TYR A CD2 1 O49373 UNP 254 Y ATOM 2074 C CE1 . TYR A 1 254 ? 5.044 -1.507 23.953 1.0 95.20 ? 254 TYR A CE1 1 O49373 UNP 254 Y ATOM 2075 C CE2 . TYR A 1 254 ? 5.911 0.396 22.705 1.0 95.20 ? 254 TYR A CE2 1 O49373 UNP 254 Y ATOM 2076 O OH . TYR A 1 254 ? 3.867 0.593 23.923 1.0 95.20 ? 254 TYR A OH 1 O49373 UNP 254 Y ATOM 2077 C CZ . TYR A 1 254 ? 4.924 -0.166 23.533 1.0 95.20 ? 254 TYR A CZ 1 O49373 UNP 254 Y ATOM 2078 N N . ILE A 1 255 ? 11.378 -3.756 22.384 1.0 96.77 ? 255 ILE A N 1 O49373 UNP 255 I ATOM 2079 C CA . ILE A 1 255 ? 12.384 -4.816 22.232 1.0 96.77 ? 255 ILE A CA 1 O49373 UNP 255 I ATOM 2080 C C . ILE A 1 255 ? 12.993 -5.172 23.589 1.0 96.77 ? 255 ILE A C 1 O49373 UNP 255 I ATOM 2081 C CB . ILE A 1 255 ? 13.459 -4.401 21.206 1.0 96.77 ? 255 ILE A CB 1 O49373 UNP 255 I ATOM 2082 O O . ILE A 1 255 ? 13.002 -6.344 23.968 1.0 96.77 ? 255 ILE A O 1 O49373 UNP 255 I ATOM 2083 C CG1 . ILE A 1 255 ? 12.853 -4.377 19.786 1.0 96.77 ? 255 ILE A CG1 1 O49373 UNP 255 I ATOM 2084 C CG2 . ILE A 1 255 ? 14.651 -5.379 21.226 1.0 96.77 ? 255 ILE A CG2 1 O49373 UNP 255 I ATOM 2085 C CD1 . ILE A 1 255 ? 13.704 -3.588 18.782 1.0 96.77 ? 255 ILE A CD1 1 O49373 UNP 255 I ATOM 2086 N N . SER A 1 256 ? 13.440 -4.169 24.347 1.0 96.68 ? 256 SER A N 1 O49373 UNP 256 S ATOM 2087 C CA . SER A 1 256 ? 14.019 -4.370 25.677 1.0 96.68 ? 256 SER A CA 1 O49373 UNP 256 S ATOM 2088 C C . SER A 1 256 ? 13.016 -5.023 26.634 1.0 96.68 ? 256 SER A C 1 O49373 UNP 256 S ATOM 2089 C CB . SER A 1 256 ? 14.518 -3.028 26.215 1.0 96.68 ? 256 SER A CB 1 O49373 UNP 256 S ATOM 2090 O O . SER A 1 256 ? 13.306 -6.068 27.220 1.0 96.68 ? 256 SER A O 1 O49373 UNP 256 S ATOM 2091 O OG . SER A 1 256 ? 15.089 -3.201 27.493 1.0 96.68 ? 256 SER A OG 1 O49373 UNP 256 S ATOM 2092 N N . ALA A 1 257 ? 11.790 -4.488 26.708 1.0 94.95 ? 257 ALA A N 1 O49373 UNP 257 A ATOM 2093 C CA . ALA A 1 257 ? 10.728 -5.060 27.535 1.0 94.95 ? 257 ALA A CA 1 O49373 UNP 257 A ATOM 2094 C C . ALA A 1 257 ? 10.429 -6.523 27.169 1.0 94.95 ? 257 ALA A C 1 O49373 UNP 257 A ATOM 2095 C CB . ALA A 1 257 ? 9.477 -4.183 27.398 1.0 94.95 ? 257 ALA A CB 1 O49373 UNP 257 A ATOM 2096 O O . ALA A 1 257 ? 10.313 -7.370 28.058 1.0 94.95 ? 257 ALA A O 1 O49373 UNP 257 A ATOM 2097 N N . LYS A 1 258 ? 10.371 -6.845 25.870 1.0 94.51 ? 258 LYS A N 1 O49373 UNP 258 K ATOM 2098 C CA . LYS A 1 258 ? 10.094 -8.206 25.408 1.0 94.51 ? 258 LYS A CA 1 O49373 UNP 258 K ATOM 2099 C C . LYS A 1 258 ? 11.239 -9.175 25.704 1.0 94.51 ? 258 LYS A C 1 O49373 UNP 258 K ATOM 2100 C CB . LYS A 1 258 ? 9.742 -8.183 23.913 1.0 94.51 ? 258 LYS A CB 1 O49373 UNP 258 K ATOM 2101 O O . LYS A 1 258 ? 10.986 -10.320 26.073 1.0 94.51 ? 258 LYS A O 1 O49373 UNP 258 K ATOM 2102 C CG . LYS A 1 258 ? 9.281 -9.556 23.395 1.0 94.51 ? 258 LYS A CG 1 O49373 UNP 258 K ATOM 2103 C CD . LYS A 1 258 ? 8.045 -10.123 24.102 1.0 94.51 ? 258 LYS A CD 1 O49373 UNP 258 K ATOM 2104 C CE . LYS A 1 258 ? 6.800 -9.277 23.827 1.0 94.51 ? 258 LYS A CE 1 O49373 UNP 258 K ATOM 2105 N NZ . LYS A 1 258 ? 5.595 -9.878 24.437 1.0 94.51 ? 258 LYS A NZ 1 O49373 UNP 258 K ATOM 2106 N N . ARG A 1 259 ? 12.500 -8.741 25.591 1.0 93.65 ? 259 ARG A N 1 O49373 UNP 259 R ATOM 2107 C CA . ARG A 1 259 ? 13.655 -9.567 25.987 1.0 93.65 ? 259 ARG A CA 1 O49373 UNP 259 R ATOM 2108 C C . ARG A 1 259 ? 13.587 -9.931 27.470 1.0 93.65 ? 259 ARG A C 1 O49373 UNP 259 R ATOM 2109 C CB . ARG A 1 259 ? 14.977 -8.851 25.669 1.0 93.65 ? 259 ARG A CB 1 O49373 UNP 259 R ATOM 2110 O O . ARG A 1 259 ? 13.803 -11.092 27.812 1.0 93.65 ? 259 ARG A O 1 O49373 UNP 259 R ATOM 2111 C CG . ARG A 1 259 ? 15.336 -8.852 24.173 1.0 93.65 ? 259 ARG A CG 1 O49373 UNP 259 R ATOM 2112 C CD . ARG A 1 259 ? 16.735 -8.235 23.988 1.0 93.65 ? 259 ARG A CD 1 O49373 UNP 259 R ATOM 2113 N NE . ARG A 1 259 ? 17.172 -8.153 22.582 1.0 93.65 ? 259 ARG A NE 1 O49373 UNP 259 R ATOM 2114 N NH1 . ARG A 1 259 ? 17.457 -10.390 22.069 1.0 93.65 ? 259 ARG A NH1 1 O49373 UNP 259 R ATOM 2115 N NH2 . ARG A 1 259 ? 17.891 -8.802 20.564 1.0 93.65 ? 259 ARG A NH2 1 O49373 UNP 259 R ATOM 2116 C CZ . ARG A 1 259 ? 17.505 -9.124 21.755 1.0 93.65 ? 259 ARG A CZ 1 O49373 UNP 259 R ATOM 2117 N N . GLU A 1 260 ? 13.254 -8.974 28.332 1.0 93.44 ? 260 GLU A N 1 O49373 UNP 260 E ATOM 2118 C CA . GLU A 1 260 ? 13.115 -9.220 29.772 1.0 93.44 ? 260 GLU A CA 1 O49373 UNP 260 E ATOM 2119 C C . GLU A 1 260 ? 11.924 -10.127 30.105 1.0 93.44 ? 260 GLU A C 1 O49373 UNP 260 E ATOM 2120 C CB . GLU A 1 260 ? 13.031 -7.882 30.527 1.0 93.44 ? 260 GLU A CB 1 O49373 UNP 260 E ATOM 2121 O O . GLU A 1 260 ? 12.057 -11.036 30.924 1.0 93.44 ? 260 GLU A O 1 O49373 UNP 260 E ATOM 2122 C CG . GLU A 1 260 ? 14.352 -7.091 30.476 1.0 93.44 ? 260 GLU A CG 1 O49373 UNP 260 E ATOM 2123 C CD . GLU A 1 260 ? 15.539 -7.944 30.950 1.0 93.44 ? 260 GLU A CD 1 O49373 UNP 260 E ATOM 2124 O OE1 . GLU A 1 260 ? 16.502 -8.151 30.164 1.0 93.44 ? 260 GLU A OE1 1 O49373 UNP 260 E ATOM 2125 O OE2 . GLU A 1 260 ? 15.438 -8.496 32.067 1.0 93.44 ? 260 GLU A OE2 1 O49373 UNP 260 E ATOM 2126 N N . GLU A 1 261 ? 10.785 -9.952 29.431 1.0 91.64 ? 261 GLU A N 1 O49373 UNP 261 E ATOM 2127 C CA . GLU A 1 261 ? 9.630 -10.853 29.540 1.0 91.64 ? 261 GLU A CA 1 O49373 UNP 261 E ATOM 2128 C C . GLU A 1 261 ? 10.009 -12.298 29.180 1.0 91.64 ? 261 GLU A C 1 O49373 UNP 261 E ATOM 2129 C CB . GLU A 1 261 ? 8.516 -10.331 28.621 1.0 91.64 ? 261 GLU A CB 1 O49373 UNP 261 E ATOM 2130 O O . GLU A 1 261 ? 9.752 -13.224 29.954 1.0 91.64 ? 261 GLU A O 1 O49373 UNP 261 E ATOM 2131 C CG . GLU A 1 261 ? 7.201 -11.123 28.704 1.0 91.64 ? 261 GLU A CG 1 O49373 UNP 261 E ATOM 2132 C CD . GLU A 1 261 ? 6.262 -10.752 27.545 1.0 91.64 ? 261 GLU A CD 1 O49373 UNP 261 E ATOM 2133 O OE1 . GLU A 1 261 ? 5.548 -11.635 27.028 1.0 91.64 ? 261 GLU A OE1 1 O49373 UNP 261 E ATOM 2134 O OE2 . GLU A 1 261 ? 6.308 -9.598 27.063 1.0 91.64 ? 261 GLU A OE2 1 O49373 UNP 261 E ATOM 2135 N N . ILE A 1 262 ? 10.694 -12.497 28.047 1.0 89.73 ? 262 ILE A N 1 O49373 UNP 262 I ATOM 2136 C CA . ILE A 1 262 ? 11.116 -13.826 27.595 1.0 89.73 ? 262 ILE A CA 1 O49373 UNP 262 I ATOM 2137 C C . ILE A 1 262 ? 12.086 -14.458 28.595 1.0 89.73 ? 262 ILE A C 1 O49373 UNP 262 I ATOM 2138 C CB . ILE A 1 262 ? 11.689 -13.776 26.162 1.0 89.73 ? 262 ILE A CB 1 O49373 UNP 262 I ATOM 2139 O O . ILE A 1 262 ? 11.883 -15.617 28.957 1.0 89.73 ? 262 ILE A O 1 O49373 UNP 262 I ATOM 2140 C CG1 . ILE A 1 262 ? 10.539 -13.488 25.172 1.0 89.73 ? 262 ILE A CG1 1 O49373 UNP 262 I ATOM 2141 C CG2 . ILE A 1 262 ? 12.389 -15.099 25.783 1.0 89.73 ? 262 ILE A CG2 1 O49373 UNP 262 I ATOM 2142 C CD1 . ILE A 1 262 ? 11.019 -13.137 23.763 1.0 89.73 ? 262 ILE A CD1 1 O49373 UNP 262 I ATOM 2143 N N . LYS A 1 263 ? 13.091 -13.718 29.085 1.0 89.38 ? 263 LYS A N 1 O49373 UNP 263 K ATOM 2144 C CA . LYS A 1 263 ? 14.037 -14.213 30.103 1.0 89.38 ? 263 LYS A CA 1 O49373 UNP 263 K ATOM 2145 C C . LYS A 1 263 ? 13.319 -14.670 31.374 1.0 89.38 ? 263 LYS A C 1 O49373 UNP 263 K ATOM 2146 C CB . LYS A 1 263 ? 15.050 -13.122 30.467 1.0 89.38 ? 263 LYS A CB 1 O49373 UNP 263 K ATOM 2147 O O . LYS A 1 263 ? 13.603 -15.755 31.868 1.0 89.38 ? 263 LYS A O 1 O49373 UNP 263 K ATOM 2148 C CG . LYS A 1 263 ? 16.114 -12.864 29.390 1.0 89.38 ? 263 LYS A CG 1 O49373 UNP 263 K ATOM 2149 C CD . LYS A 1 263 ? 16.929 -11.645 29.834 1.0 89.38 ? 263 LYS A CD 1 O49373 UNP 263 K ATOM 2150 C CE . LYS A 1 263 ? 17.900 -11.133 28.773 1.0 89.38 ? 263 LYS A CE 1 O49373 UNP 263 K ATOM 2151 N NZ . LYS A 1 263 ? 18.457 -9.832 29.223 1.0 89.38 ? 263 LYS A NZ 1 O49373 UNP 263 K ATOM 2152 N N . ARG A 1 264 ? 12.355 -13.885 31.871 1.0 87.91 ? 264 ARG A N 1 O49373 UNP 264 R ATOM 2153 C CA . ARG A 1 264 ? 11.550 -14.237 33.057 1.0 87.91 ? 264 ARG A CA 1 O49373 UNP 264 R ATOM 2154 C C . ARG A 1 264 ? 10.676 -15.471 32.821 1.0 87.91 ? 264 ARG A C 1 O49373 UNP 264 R ATOM 2155 C CB . ARG A 1 264 ? 10.684 -13.037 33.465 1.0 87.91 ? 264 ARG A CB 1 O49373 UNP 264 R ATOM 2156 O O . ARG A 1 264 ? 10.482 -16.260 33.738 1.0 87.91 ? 264 ARG A O 1 O49373 UNP 264 R ATOM 2157 C CG . ARG A 1 264 ? 11.519 -11.879 34.029 1.0 87.91 ? 264 ARG A CG 1 O49373 UNP 264 R ATOM 2158 C CD . ARG A 1 264 ? 10.634 -10.642 34.199 1.0 87.91 ? 264 ARG A CD 1 O49373 UNP 264 R ATOM 2159 N NE . ARG A 1 264 ? 11.432 -9.456 34.557 1.0 87.91 ? 264 ARG A NE 1 O49373 UNP 264 R ATOM 2160 N NH1 . ARG A 1 264 ? 9.677 -8.020 34.915 1.0 87.91 ? 264 ARG A NH1 1 O49373 UNP 264 R ATOM 2161 N NH2 . ARG A 1 264 ? 11.778 -7.283 35.118 1.0 87.91 ? 264 ARG A NH2 1 O49373 UNP 264 R ATOM 2162 C CZ . ARG A 1 264 ? 10.959 -8.263 34.864 1.0 87.91 ? 264 ARG A CZ 1 O49373 UNP 264 R ATOM 2163 N N . SER A 1 265 ? 10.178 -15.656 31.598 1.0 81.68 ? 265 SER A N 1 O49373 UNP 265 S ATOM 2164 C CA . SER A 1 265 ? 9.316 -16.788 31.230 1.0 81.68 ? 265 SER A CA 1 O49373 UNP 265 S ATOM 2165 C C . SER A 1 265 ? 10.051 -18.115 31.000 1.0 81.68 ? 265 SER A C 1 O49373 UNP 265 S ATOM 2166 C CB . SER A 1 265 ? 8.476 -16.433 29.999 1.0 81.68 ? 265 SER A CB 1 O49373 UNP 265 S ATOM 2167 O O . SER A 1 265 ? 9.395 -19.149 30.941 1.0 81.68 ? 265 SER A O 1 O49373 UNP 265 S ATOM 2168 O OG . SER A 1 265 ? 9.265 -16.420 28.821 1.0 81.68 ? 265 SER A OG 1 O49373 UNP 265 S ATOM 2169 N N . GLN A 1 266 ? 11.390 -18.136 30.895 1.0 68.62 ? 266 GLN A N 1 O49373 UNP 266 Q ATOM 2170 C CA . GLN A 1 266 ? 12.148 -19.380 30.658 1.0 68.62 ? 266 GLN A CA 1 O49373 UNP 266 Q ATOM 2171 C C . GLN A 1 266 ? 11.964 -20.438 31.769 1.0 68.62 ? 266 GLN A C 1 O49373 UNP 266 Q ATOM 2172 C CB . GLN A 1 266 ? 13.643 -19.078 30.421 1.0 68.62 ? 266 GLN A CB 1 O49373 UNP 266 Q ATOM 2173 O O . GLN A 1 266 ? 12.260 -21.606 31.533 1.0 68.62 ? 266 GLN A O 1 O49373 UNP 266 Q ATOM 2174 C CG . GLN A 1 266 ? 13.914 -18.497 29.022 1.0 68.62 ? 266 GLN A CG 1 O49373 UNP 266 Q ATOM 2175 C CD . GLN A 1 266 ? 15.397 -18.295 28.708 1.0 68.62 ? 266 GLN A CD 1 O49373 UNP 266 Q ATOM 2176 N NE2 . GLN A 1 266 ? 15.735 -17.926 27.491 1.0 68.62 ? 266 GLN A NE2 1 O49373 UNP 266 Q ATOM 2177 O OE1 . GLN A 1 266 ? 16.287 -18.453 29.521 1.0 68.62 ? 266 GLN A OE1 1 O49373 UNP 266 Q ATOM 2178 N N . GLY A 1 267 ? 11.429 -20.066 32.940 1.0 55.23 ? 267 GLY A N 1 O49373 UNP 267 G ATOM 2179 C CA . GLY A 1 267 ? 11.062 -20.992 34.019 1.0 55.23 ? 267 GLY A CA 1 O49373 UNP 267 G ATOM 2180 C C . GLY A 1 267 ? 9.646 -21.585 33.941 1.0 55.23 ? 267 GLY A C 1 O49373 UNP 267 G ATOM 2181 O O . GLY A 1 267 ? 9.335 -22.489 34.711 1.0 55.23 ? 267 GLY A O 1 O49373 UNP 267 G ATOM 2182 N N . THR A 1 268 ? 8.785 -21.119 33.030 1.0 53.57 ? 268 THR A N 1 O49373 UNP 268 T ATOM 2183 C CA . THR A 1 268 ? 7.372 -21.521 32.974 1.0 53.57 ? 268 THR A CA 1 O49373 UNP 268 T ATOM 2184 C C . THR A 1 268 ? 7.028 -21.994 31.565 1.0 53.57 ? 268 THR A C 1 O49373 UNP 268 T ATOM 2185 C CB . THR A 1 268 ? 6.420 -20.385 33.423 1.0 53.57 ? 268 THR A CB 1 O49373 UNP 268 T ATOM 2186 O O . THR A 1 268 ? 6.951 -21.200 30.634 1.0 53.57 ? 268 THR A O 1 O49373 UNP 268 T ATOM 2187 C CG2 . THR A 1 268 ? 5.265 -20.931 34.264 1.0 53.57 ? 268 THR A CG2 1 O49373 UNP 268 T ATOM 2188 O OG1 . THR A 1 268 ? 7.060 -19.415 34.223 1.0 53.57 ? 268 THR A OG1 1 O49373 UNP 268 T ATOM 2189 N N . SER A 1 269 ? 6.769 -23.291 31.388 1.0 46.53 ? 269 SER A N 1 O49373 UNP 269 S ATOM 2190 C CA . SER A 1 269 ? 6.414 -23.913 30.096 1.0 46.53 ? 269 SER A CA 1 O49373 UNP 269 S ATOM 2191 C C . SER A 1 269 ? 5.061 -23.465 29.510 1.0 46.53 ? 269 SER A C 1 O49373 UNP 269 S ATOM 2192 C CB . SER A 1 269 ? 6.429 -25.442 30.238 1.0 46.53 ? 269 SER A CB 1 O49373 UNP 269 S ATOM 2193 O O . SER A 1 269 ? 4.567 -24.073 28.562 1.0 46.53 ? 269 SER A O 1 O49373 UNP 269 S ATOM 2194 O OG . SER A 1 269 ? 7.603 -25.874 30.903 1.0 46.53 ? 269 SER A OG 1 O49373 UNP 269 S ATOM 2195 N N . ASN A 1 270 ? 4.443 -22.409 30.043 1.0 42.57 ? 270 ASN A N 1 O49373 UNP 270 N ATOM 2196 C CA . ASN A 1 270 ? 3.115 -21.968 29.645 1.0 42.57 ? 270 ASN A CA 1 O49373 UNP 270 N ATOM 2197 C C . ASN A 1 270 ? 3.191 -20.918 28.537 1.0 42.57 ? 270 ASN A C 1 O49373 UNP 270 N ATOM 2198 C CB . ASN A 1 270 ? 2.330 -21.492 30.881 1.0 42.57 ? 270 ASN A CB 1 O49373 UNP 270 N ATOM 2199 O O . ASN A 1 270 ? 3.557 -19.774 28.781 1.0 42.57 ? 270 ASN A O 1 O49373 UNP 270 N ATOM 2200 C CG . ASN A 1 270 ? 1.757 -22.645 31.689 1.0 42.57 ? 270 ASN A CG 1 O49373 UNP 270 N ATOM 2201 N ND2 . ASN A 1 270 ? 1.150 -22.364 32.816 1.0 42.57 ? 270 ASN A ND2 1 O49373 UNP 270 N ATOM 2202 O OD1 . ASN A 1 270 ? 1.819 -23.803 31.320 1.0 42.57 ? 270 ASN A OD1 1 O49373 UNP 270 N ATOM 2203 N N . GLY A 1 271 ? 2.798 -21.335 27.330 1.0 49.18 ? 271 GLY A N 1 O49373 UNP 271 G ATOM 2204 C CA . GLY A 1 271 ? 2.238 -20.472 26.288 1.0 49.18 ? 271 GLY A CA 1 O49373 UNP 271 G ATOM 2205 C C . GLY A 1 271 ? 3.066 -19.233 25.972 1.0 49.18 ? 271 GLY A C 1 O49373 UNP 271 G ATOM 2206 O O . GLY A 1 271 ? 2.671 -18.125 26.320 1.0 49.18 ? 271 GLY A O 1 O49373 UNP 271 G ATOM 2207 N N . GLY A 1 272 ? 4.203 -19.411 25.294 1.0 55.37 ? 272 GLY A N 1 O49373 UNP 272 G ATOM 2208 C CA . GLY A 1 272 ? 4.961 -18.274 24.776 1.0 55.37 ? 272 GLY A CA 1 O49373 UNP 272 G ATOM 2209 C C . GLY A 1 272 ? 4.045 -17.338 23.985 1.0 55.37 ? 272 GLY A C 1 O49373 UNP 272 G ATOM 2210 O O . GLY A 1 272 ? 3.278 -17.806 23.143 1.0 55.37 ? 272 GLY A O 1 O49373 UNP 272 G ATOM 2211 N N . SER A 1 273 ? 4.119 -16.038 24.282 1.0 67.70 ? 273 SER A N 1 O49373 UNP 273 S ATOM 2212 C CA . SER A 1 273 ? 3.360 -15.003 23.580 1.0 67.70 ? 273 SER A CA 1 O49373 UNP 273 S ATOM 2213 C C . SER A 1 273 ? 3.430 -15.209 22.062 1.0 67.70 ? 273 SER A C 1 O49373 UNP 273 S ATOM 2214 C CB . SER A 1 273 ? 3.898 -13.625 23.965 1.0 67.70 ? 273 SER A CB 1 O49373 UNP 273 S ATOM 2215 O O . SER A 1 273 ? 4.502 -15.448 21.504 1.0 67.70 ? 273 SER A O 1 O49373 UNP 273 S ATOM 2216 O OG . SER A 1 273 ? 3.137 -12.640 23.308 1.0 67.70 ? 273 SER A OG 1 O49373 UNP 273 S ATOM 2217 N N . GLN A 1 274 ? 2.273 -15.156 21.402 1.0 84.36 ? 274 GLN A N 1 O49373 UNP 274 Q ATOM 2218 C CA . GLN A 1 274 ? 2.100 -15.482 19.979 1.0 84.36 ? 274 GLN A CA 1 O49373 UNP 274 Q ATOM 2219 C C . GLN A 1 274 ? 2.466 -14.308 19.052 1.0 84.36 ? 274 GLN A C 1 O49373 UNP 274 Q ATOM 2220 C CB . GLN A 1 274 ? 0.660 -15.985 19.753 1.0 84.36 ? 274 GLN A CB 1 O49373 UNP 274 Q ATOM 2221 O O . GLN A 1 274 ? 2.216 -14.363 17.849 1.0 84.36 ? 274 GLN A O 1 O49373 UNP 274 Q ATOM 2222 C CG . GLN A 1 274 ? 0.408 -17.332 20.453 1.0 84.36 ? 274 GLN A CG 1 O49373 UNP 274 Q ATOM 2223 C CD . GLN A 1 274 ? -1.044 -17.805 20.401 1.0 84.36 ? 274 GLN A CD 1 O49373 UNP 274 Q ATOM 2224 N NE2 . GLN A 1 274 ? -1.289 -19.093 20.482 1.0 84.36 ? 274 GLN A NE2 1 O49373 UNP 274 Q ATOM 2225 O OE1 . GLN A 1 274 ? -2.001 -17.055 20.353 1.0 84.36 ? 274 GLN A OE1 1 O49373 UNP 274 Q ATOM 2226 N N . ASP A 1 275 ? 3.046 -13.238 19.604 1.0 94.40 ? 275 ASP A N 1 O49373 UNP 275 D ATOM 2227 C CA . ASP A 1 275 ? 3.448 -12.054 18.853 1.0 94.40 ? 275 ASP A CA 1 O49373 UNP 275 D ATOM 2228 C C . ASP A 1 275 ? 4.698 -12.291 17.985 1.0 94.40 ? 275 ASP A C 1 O49373 UNP 275 D ATOM 2229 C CB . ASP A 1 275 ? 3.582 -10.845 19.793 1.0 94.40 ? 275 ASP A CB 1 O49373 UNP 275 D ATOM 2230 O O . ASP A 1 275 ? 5.529 -13.180 18.232 1.0 94.40 ? 275 ASP A O 1 O49373 UNP 275 D ATOM 2231 C CG . ASP A 1 275 ? 4.822 -10.906 20.685 1.0 94.40 ? 275 ASP A CG 1 O49373 UNP 275 D ATOM 2232 O OD1 . ASP A 1 275 ? 5.904 -10.482 20.246 1.0 94.40 ? 275 ASP A OD1 1 O49373 UNP 275 D ATOM 2233 O OD2 . ASP A 1 275 ? 4.740 -11.395 21.833 1.0 94.40 ? 275 ASP A OD2 1 O49373 UNP 275 D ATOM 2234 N N . LEU A 1 276 ? 4.830 -11.484 16.929 1.0 94.64 ? 276 LEU A N 1 O49373 UNP 276 L ATOM 2235 C CA . LEU A 1 276 ? 5.927 -11.621 15.970 1.0 94.64 ? 276 LEU A CA 1 O49373 UNP 276 L ATOM 2236 C C . LEU A 1 276 ? 7.290 -11.331 16.599 1.0 94.64 ? 276 LEU A C 1 O49373 UNP 276 L ATOM 2237 C CB . LEU A 1 276 ? 5.711 -10.712 14.748 1.0 94.64 ? 276 LEU A CB 1 O49373 UNP 276 L ATOM 2238 O O . LEU A 1 276 ? 8.251 -12.004 16.247 1.0 94.64 ? 276 LEU A O 1 O49373 UNP 276 L ATOM 2239 C CG . LEU A 1 276 ? 4.499 -11.080 13.878 1.0 94.64 ? 276 LEU A CG 1 O49373 UNP 276 L ATOM 2240 C CD1 . LEU A 1 276 ? 4.303 -10.035 12.779 1.0 94.64 ? 276 LEU A CD1 1 O49373 UNP 276 L ATOM 2241 C CD2 . LEU A 1 276 ? 4.671 -12.442 13.199 1.0 94.64 ? 276 LEU A CD2 1 O49373 UNP 276 L ATOM 2242 N N . LEU A 1 277 ? 7.399 -10.387 17.536 1.0 95.21 ? 277 LEU A N 1 O49373 UNP 277 L ATOM 2243 C CA . LEU A 1 277 ? 8.662 -10.057 18.193 1.0 95.21 ? 277 LEU A CA 1 O49373 UNP 277 L ATOM 2244 C C . LEU A 1 277 ? 9.153 -11.215 19.070 1.0 95.21 ? 277 LEU A C 1 O49373 UNP 277 L ATOM 2245 C CB . LEU A 1 277 ? 8.488 -8.743 18.970 1.0 95.21 ? 277 LEU A CB 1 O49373 UNP 277 L ATOM 2246 O O . LEU A 1 277 ? 10.336 -11.549 19.018 1.0 95.21 ? 277 LEU A O 1 O49373 UNP 277 L ATOM 2247 C CG . LEU A 1 277 ? 9.719 -8.270 19.749 1.0 95.21 ? 277 LEU A CG 1 O49373 UNP 277 L ATOM 2248 C CD1 . LEU A 1 277 ? 10.922 -7.985 18.852 1.0 95.21 ? 277 LEU A CD1 1 O49373 UNP 277 L ATOM 2249 C CD2 . LEU A 1 277 ? 9.348 -6.996 20.509 1.0 95.21 ? 277 LEU A CD2 1 O49373 UNP 277 L ATOM 2250 N N . THR A 1 278 ? 8.262 -11.896 19.797 1.0 94.10 ? 278 THR A N 1 O49373 UNP 278 T ATOM 2251 C CA . THR A 1 278 ? 8.584 -13.148 20.501 1.0 94.10 ? 278 THR A CA 1 O49373 UNP 278 T ATOM 2252 C C . THR A 1 278 ? 9.104 -14.201 19.529 1.0 94.10 ? 278 THR A C 1 O49373 UNP 278 T ATOM 2253 C CB . THR A 1 278 ? 7.370 -13.711 21.260 1.0 94.10 ? 278 THR A CB 1 O49373 UNP 278 T ATOM 2254 O O . THR A 1 278 ? 10.130 -14.837 19.784 1.0 94.10 ? 278 THR A O 1 O49373 UNP 278 T ATOM 2255 C CG2 . THR A 1 278 ? 7.711 -15.009 22.000 1.0 94.10 ? 278 THR A CG2 1 O49373 UNP 278 T ATOM 2256 O OG1 . THR A 1 278 ? 6.980 -12.810 22.259 1.0 94.10 ? 278 THR A OG1 1 O49373 UNP 278 T ATOM 2257 N N . SER A 1 279 ? 8.428 -14.354 18.390 1.0 92.53 ? 279 SER A N 1 O49373 UNP 279 S ATOM 2258 C CA . SER A 1 279 ? 8.815 -15.308 17.349 1.0 92.53 ? 279 SER A CA 1 O49373 UNP 279 S ATOM 2259 C C . SER A 1 279 ? 10.155 -14.948 16.689 1.0 92.53 ? 279 SER A C 1 O49373 UNP 279 S ATOM 2260 C CB . SER A 1 279 ? 7.708 -15.401 16.300 1.0 92.53 ? 279 SER A CB 1 O49373 UNP 279 S ATOM 2261 O O . SER A 1 279 ? 10.952 -15.837 16.397 1.0 92.53 ? 279 SER A O 1 O49373 UNP 279 S ATOM 2262 O OG . SER A 1 279 ? 6.472 -15.763 16.886 1.0 92.53 ? 279 SER A OG 1 O49373 UNP 279 S ATOM 2263 N N . PHE A 1 280 ? 10.449 -13.656 16.506 1.0 92.69 ? 280 PHE A N 1 O49373 UNP 280 F ATOM 2264 C CA . PHE A 1 280 ? 11.735 -13.169 16.001 1.0 92.69 ? 280 PHE A CA 1 O49373 UNP 280 F ATOM 2265 C C . PHE A 1 280 ? 12.860 -13.403 17.001 1.0 92.69 ? 280 PHE A C 1 O49373 UNP 280 F ATOM 2266 C CB . PHE A 1 280 ? 11.665 -11.673 15.647 1.0 92.69 ? 280 PHE A CB 1 O49373 UNP 280 F ATOM 2267 O O . PHE A 1 280 ? 13.911 -13.894 16.611 1.0 92.69 ? 280 PHE A O 1 O49373 UNP 280 F ATOM 2268 C CG . PHE A 1 280 ? 10.767 -11.264 14.493 1.0 92.69 ? 280 PHE A CG 1 O49373 UNP 280 F ATOM 2269 C CD1 . PHE A 1 280 ? 10.256 -12.209 13.583 1.0 92.69 ? 280 PHE A CD1 1 O49373 UNP 280 F ATOM 2270 C CD2 . PHE A 1 280 ? 10.435 -9.904 14.340 1.0 92.69 ? 280 PHE A CD2 1 O49373 UNP 280 F ATOM 2271 C CE1 . PHE A 1 280 ? 9.379 -11.802 12.566 1.0 92.69 ? 280 PHE A CE1 1 O49373 UNP 280 F ATOM 2272 C CE2 . PHE A 1 280 ? 9.575 -9.496 13.307 1.0 92.69 ? 280 PHE A CE2 1 O49373 UNP 280 F ATOM 2273 C CZ . PHE A 1 280 ? 9.036 -10.452 12.435 1.0 92.69 ? 280 PHE A CZ 1 O49373 UNP 280 F ATOM 2274 N N . ILE A 1 281 ? 12.653 -13.109 18.286 1.0 93.64 ? 281 ILE A N 1 O49373 UNP 281 I ATOM 2275 C CA . ILE A 1 281 ? 13.677 -13.317 19.321 1.0 93.64 ? 281 ILE A CA 1 O49373 UNP 281 I ATOM 2276 C C . ILE A 1 281 ? 14.016 -14.808 19.469 1.0 93.64 ? 281 ILE A C 1 O49373 UNP 281 I ATOM 2277 C CB . ILE A 1 281 ? 13.219 -12.675 20.651 1.0 93.64 ? 281 ILE A CB 1 O49373 UNP 281 I ATOM 2278 O O . ILE A 1 281 ? 15.173 -15.153 19.696 1.0 93.64 ? 281 ILE A O 1 O49373 UNP 281 I ATOM 2279 C CG1 . ILE A 1 281 ? 13.255 -11.133 20.524 1.0 93.64 ? 281 ILE A CG1 1 O49373 UNP 281 I ATOM 2280 C CG2 . ILE A 1 281 ? 14.114 -13.119 21.826 1.0 93.64 ? 281 ILE A CG2 1 O49373 UNP 281 I ATOM 2281 C CD1 . ILE A 1 281 ? 12.507 -10.400 21.644 1.0 93.64 ? 281 ILE A CD1 1 O49373 UNP 281 I ATOM 2282 N N . LYS A 1 282 ? 13.026 -15.695 19.309 1.0 91.23 ? 282 LYS A N 1 O49373 UNP 282 K ATOM 2283 C CA . LYS A 1 282 ? 13.186 -17.159 19.388 1.0 91.23 ? 282 LYS A CA 1 O49373 UNP 282 K ATOM 2284 C C . LYS A 1 282 ? 13.551 -17.817 18.052 1.0 91.23 ? 282 LYS A C 1 O49373 UNP 282 K ATOM 2285 C CB . LYS A 1 282 ? 11.914 -17.775 19.990 1.0 91.23 ? 282 LYS A CB 1 O49373 UNP 282 K ATOM 2286 O O . LYS A 1 282 ? 13.471 -19.038 17.927 1.0 91.23 ? 282 LYS A O 1 O49373 UNP 282 K ATOM 2287 C CG . LYS A 1 282 ? 11.717 -17.369 21.455 1.0 91.23 ? 282 LYS A CG 1 O49373 UNP 282 K ATOM 2288 C CD . LYS A 1 282 ? 10.440 -18.005 22.015 1.0 91.23 ? 282 LYS A CD 1 O49373 UNP 282 K ATOM 2289 C CE . LYS A 1 282 ? 10.280 -17.619 23.488 1.0 91.23 ? 282 LYS A CE 1 O49373 UNP 282 K ATOM 2290 N NZ . LYS A 1 282 ? 9.047 -18.197 24.079 1.0 91.23 ? 282 LYS A NZ 1 O49373 UNP 282 K ATOM 2291 N N . LEU A 1 283 ? 13.904 -17.029 17.040 1.0 89.59 ? 283 LEU A N 1 O49373 UNP 283 L ATOM 2292 C CA . LEU A 1 283 ? 14.151 -17.530 15.697 1.0 89.59 ? 283 LEU A CA 1 O49373 UNP 283 L ATOM 2293 C C . LEU A 1 283 ? 15.377 -18.455 15.655 1.0 89.59 ? 283 LEU A C 1 O49373 UNP 283 L ATOM 2294 C CB . LEU A 1 283 ? 14.246 -16.319 14.762 1.0 89.59 ? 283 LEU A CB 1 O49373 UNP 283 L ATOM 2295 O O . LEU A 1 283 ? 16.458 -18.104 16.120 1.0 89.59 ? 283 LEU A O 1 O49373 UNP 283 L ATOM 2296 C CG . LEU A 1 283 ? 14.400 -16.678 13.280 1.0 89.59 ? 283 LEU A CG 1 O49373 UNP 283 L ATOM 2297 C CD1 . LEU A 1 283 ? 13.556 -15.740 12.413 1.0 89.59 ? 283 LEU A CD1 1 O49373 UNP 283 L ATOM 2298 C CD2 . LEU A 1 283 ? 15.860 -16.552 12.854 1.0 89.59 ? 283 LEU A CD2 1 O49373 UNP 283 L ATOM 2299 N N . ASP A 1 284 ? 15.209 -19.624 15.038 1.0 86.84 ? 284 ASP A N 1 O49373 UNP 284 D ATOM 2300 C CA . ASP A 1 284 ? 16.292 -20.581 14.813 1.0 86.84 ? 284 ASP A CA 1 O49373 UNP 284 D ATOM 2301 C C . ASP A 1 284 ? 17.259 -20.071 13.730 1.0 86.84 ? 284 ASP A C 1 O49373 UNP 284 D ATOM 2302 C CB . ASP A 1 284 ? 15.692 -21.951 14.474 1.0 86.84 ? 284 ASP A CB 1 O49373 UNP 284 D ATOM 2303 O O . ASP A 1 284 ? 16.991 -20.136 12.522 1.0 86.84 ? 284 ASP A O 1 O49373 UNP 284 D ATOM 2304 C CG . ASP A 1 284 ? 16.748 -23.015 14.165 1.0 86.84 ? 284 ASP A CG 1 O49373 UNP 284 D ATOM 2305 O OD1 . ASP A 1 284 ? 17.962 -22.744 14.328 1.0 86.84 ? 284 ASP A OD1 1 O49373 UNP 284 D ATOM 2306 O OD2 . ASP A 1 284 ? 16.334 -24.079 13.666 1.0 86.84 ? 284 ASP A OD2 1 O49373 UNP 284 D ATOM 2307 N N . THR A 1 285 ? 18.405 -19.561 14.174 1.0 88.70 ? 285 THR A N 1 O49373 UNP 285 T ATOM 2308 C CA . THR A 1 285 ? 19.466 -19.027 13.312 1.0 88.70 ? 285 THR A CA 1 O49373 UNP 285 T ATOM 2309 C C . THR A 1 285 ? 20.225 -20.117 12.556 1.0 88.70 ? 285 THR A C 1 O49373 UNP 285 T ATOM 2310 C CB . THR A 1 285 ? 20.455 -18.182 14.124 1.0 88.70 ? 285 THR A CB 1 O49373 UNP 285 T ATOM 2311 O O . THR A 1 285 ? 20.865 -19.819 11.550 1.0 88.70 ? 285 THR A O 1 O49373 UNP 285 T ATOM 2312 C CG2 . THR A 1 285 ? 19.789 -16.944 14.720 1.0 88.70 ? 285 THR A CG2 1 O49373 UNP 285 T ATOM 2313 O OG1 . THR A 1 285 ? 20.971 -18.938 15.196 1.0 88.70 ? 285 THR A OG1 1 O49373 UNP 285 T ATOM 2314 N N . THR A 1 286 ? 20.114 -21.392 12.948 1.0 88.63 ? 286 THR A N 1 O49373 UNP 286 T ATOM 2315 C CA . THR A 1 286 ? 20.704 -22.500 12.179 1.0 88.63 ? 286 THR A CA 1 O49373 UNP 286 T ATOM 2316 C C . THR A 1 286 ? 19.937 -22.731 10.875 1.0 88.63 ? 286 THR A C 1 O49373 UNP 286 T ATOM 2317 C CB . THR A 1 286 ? 20.787 -23.804 12.990 1.0 88.63 ? 286 THR A CB 1 O49373 UNP 286 T ATOM 2318 O O . THR A 1 286 ? 20.538 -22.998 9.827 1.0 88.63 ? 286 THR A O 1 O49373 UNP 286 T ATOM 2319 C CG2 . THR A 1 286 ? 21.389 -23.621 14.382 1.0 88.63 ? 286 THR A CG2 1 O49373 UNP 286 T ATOM 2320 O OG1 . THR A 1 286 ? 19.539 -24.433 13.119 1.0 88.63 ? 286 THR A OG1 1 O49373 UNP 286 T ATOM 2321 N N . LYS A 1 287 ? 18.611 -22.539 10.921 1.0 88.94 ? 287 LYS A N 1 O49373 UNP 287 K ATOM 2322 C CA . LYS A 1 287 ? 17.698 -22.640 9.777 1.0 88.94 ? 287 LYS A CA 1 O49373 UNP 287 K ATOM 2323 C C . LYS A 1 287 ? 17.713 -21.393 8.893 1.0 88.94 ? 287 LYS A C 1 O49373 UNP 287 K ATOM 2324 C CB . LYS A 1 287 ? 16.299 -22.948 10.325 1.0 88.94 ? 287 LYS A CB 1 O49373 UNP 287 K ATOM 2325 O O . LYS A 1 287 ? 17.649 -21.518 7.669 1.0 88.94 ? 287 LYS A O 1 O49373 UNP 287 K ATOM 2326 C CG . LYS A 1 287 ? 15.272 -23.199 9.214 1.0 88.94 ? 287 LYS A CG 1 O49373 UNP 287 K ATOM 2327 C CD . LYS A 1 287 ? 13.946 -23.646 9.833 1.0 88.94 ? 287 LYS A CD 1 O49373 UNP 287 K ATOM 2328 C CE . LYS A 1 287 ? 12.904 -23.911 8.744 1.0 88.94 ? 287 LYS A CE 1 O49373 UNP 287 K ATOM 2329 N NZ . LYS A 1 287 ? 11.661 -24.466 9.334 1.0 88.94 ? 287 LYS A NZ 1 O49373 UNP 287 K ATOM 2330 N N . TYR A 1 288 ? 17.810 -20.202 9.484 1.0 90.54 ? 288 TYR A N 1 O49373 UNP 288 Y ATOM 2331 C CA . TYR A 1 288 ? 17.821 -18.925 8.761 1.0 90.54 ? 288 TYR A CA 1 O49373 UNP 288 Y ATOM 2332 C C . TYR A 1 288 ? 19.126 -18.157 9.010 1.0 90.54 ? 288 TYR A C 1 O49373 UNP 288 Y ATOM 2333 C CB . TYR A 1 288 ? 16.588 -18.100 9.128 1.0 90.54 ? 288 TYR A CB 1 O49373 UNP 288 Y ATOM 2334 O O . TYR A 1 288 ? 19.147 -17.131 9.688 1.0 90.54 ? 288 TYR A O 1 O49373 UNP 288 Y ATOM 2335 C CG . TYR A 1 288 ? 15.251 -18.802 9.022 1.0 90.54 ? 288 TYR A CG 1 O49373 UNP 288 Y ATOM 2336 C CD1 . TYR A 1 288 ? 14.705 -19.094 7.759 1.0 90.54 ? 288 TYR A CD1 1 O49373 UNP 288 Y ATOM 2337 C CD2 . TYR A 1 288 ? 14.549 -19.150 10.192 1.0 90.54 ? 288 TYR A CD2 1 O49373 UNP 288 Y ATOM 2338 C CE1 . TYR A 1 288 ? 13.460 -19.744 7.665 1.0 90.54 ? 288 TYR A CE1 1 O49373 UNP 288 Y ATOM 2339 C CE2 . TYR A 1 288 ? 13.292 -19.774 10.104 1.0 90.54 ? 288 TYR A CE2 1 O49373 UNP 288 Y ATOM 2340 O OH . TYR A 1 288 ? 11.543 -20.695 8.750 1.0 90.54 ? 288 TYR A OH 1 O49373 UNP 288 Y ATOM 2341 C CZ . TYR A 1 288 ? 12.751 -20.078 8.838 1.0 90.54 ? 288 TYR A CZ 1 O49373 UNP 288 Y ATOM 2342 N N . LYS A 1 289 ? 20.222 -18.666 8.438 1.0 87.72 ? 289 LYS A N 1 O49373 UNP 289 K ATOM 2343 C CA . LYS A 1 289 ? 21.613 -18.271 8.742 1.0 87.72 ? 289 LYS A CA 1 O49373 UNP 289 K ATOM 2344 C C . LYS A 1 289 ? 21.944 -16.785 8.587 1.0 87.72 ? 289 LYS A C 1 O49373 UNP 289 K ATOM 2345 C CB . LYS A 1 289 ? 22.576 -19.089 7.867 1.0 87.72 ? 289 LYS A CB 1 O49373 UNP 289 K ATOM 2346 O O . LYS A 1 289 ? 22.933 -16.331 9.145 1.0 87.72 ? 289 LYS A O 1 O49373 UNP 289 K ATOM 2347 C CG . LYS A 1 289 ? 22.473 -20.599 8.122 1.0 87.72 ? 289 LYS A CG 1 O49373 UNP 289 K ATOM 2348 C CD . LYS A 1 289 ? 23.530 -21.356 7.311 1.0 87.72 ? 289 LYS A CD 1 O49373 UNP 289 K ATOM 2349 C CE . LYS A 1 289 ? 23.402 -22.854 7.597 1.0 87.72 ? 289 LYS A CE 1 O49373 UNP 289 K ATOM 2350 N NZ . LYS A 1 289 ? 24.445 -23.641 6.892 1.0 87.72 ? 289 LYS A NZ 1 O49373 UNP 289 K ATOM 2351 N N . LEU A 1 290 ? 21.165 -16.042 7.800 1.0 90.82 ? 290 LEU A N 1 O49373 UNP 290 L ATOM 2352 C CA . LEU A 1 290 ? 21.391 -14.610 7.564 1.0 90.82 ? 290 LEU A CA 1 O49373 UNP 290 L ATOM 2353 C C . LEU A 1 290 ? 20.596 -13.699 8.510 1.0 90.82 ? 290 LEU A C 1 O49373 UNP 290 L ATOM 2354 C CB . LEU A 1 290 ? 21.104 -14.279 6.088 1.0 90.82 ? 290 LEU A CB 1 O49373 UNP 290 L ATOM 2355 O O . LEU A 1 290 ? 20.692 -12.481 8.391 1.0 90.82 ? 290 LEU A O 1 O49373 UNP 290 L ATOM 2356 C CG . LEU A 1 290 ? 22.008 -15.002 5.076 1.0 90.82 ? 290 LEU A CG 1 O49373 UNP 290 L ATOM 2357 C CD1 . LEU A 1 290 ? 21.610 -14.567 3.667 1.0 90.82 ? 290 LEU A CD1 1 O49373 UNP 290 L ATOM 2358 C CD2 . LEU A 1 290 ? 23.493 -14.693 5.272 1.0 90.82 ? 290 LEU A CD2 1 O49373 UNP 290 L ATOM 2359 N N . LEU A 1 291 ? 19.779 -14.259 9.405 1.0 93.76 ? 291 LEU A N 1 O49373 UNP 291 L ATOM 2360 C CA . LEU A 1 291 ? 18.970 -13.487 10.347 1.0 93.76 ? 291 LEU A CA 1 O49373 UNP 291 L ATOM 2361 C C . LEU A 1 291 ? 19.686 -13.378 11.694 1.0 93.76 ? 291 LEU A C 1 O49373 UNP 291 L ATOM 2362 C CB . LEU A 1 291 ? 17.565 -14.099 10.475 1.0 93.76 ? 291 LEU A CB 1 O49373 UNP 291 L ATOM 2363 O O . LEU A 1 291 ? 20.225 -14.363 12.195 1.0 93.76 ? 291 LEU A O 1 O49373 UNP 291 L ATOM 2364 C CG . LEU A 1 291 ? 16.825 -14.291 9.138 1.0 93.76 ? 291 LEU A CG 1 O49373 UNP 291 L ATOM 2365 C CD1 . LEU A 1 291 ? 15.383 -14.740 9.379 1.0 93.76 ? 291 LEU A CD1 1 O49373 UNP 291 L ATOM 2366 C CD2 . LEU A 1 291 ? 16.750 -13.026 8.284 1.0 93.76 ? 291 LEU A CD2 1 O49373 UNP 291 L ATOM 2367 N N . ASN A 1 292 ? 19.663 -12.182 12.284 1.0 92.50 ? 292 ASN A N 1 O49373 UNP 292 N ATOM 2368 C CA . ASN A 1 292 ? 20.386 -11.872 13.515 1.0 92.50 ? 292 ASN A CA 1 O49373 UNP 292 N ATOM 2369 C C . ASN A 1 292 ? 19.429 -11.350 14.605 1.0 92.50 ? 292 ASN A C 1 O49373 UNP 292 N ATOM 2370 C CB . ASN A 1 292 ? 21.528 -10.896 13.184 1.0 92.50 ? 292 ASN A CB 1 O49373 UNP 292 N ATOM 2371 O O . ASN A 1 292 ? 19.368 -10.147 14.843 1.0 92.50 ? 292 ASN A O 1 O49373 UNP 292 N ATOM 2372 C CG . ASN A 1 292 ? 22.433 -10.650 14.379 1.0 92.50 ? 292 ASN A CG 1 O49373 UNP 292 N ATOM 2373 N ND2 . ASN A 1 292 ? 23.447 -9.838 14.221 1.0 92.50 ? 292 ASN A ND2 1 O49373 UNP 292 N ATOM 2374 O OD1 . ASN A 1 292 ? 22.252 -11.187 15.462 1.0 92.50 ? 292 ASN A OD1 1 O49373 UNP 292 N ATOM 2375 N N . PRO A 1 293 ? 18.672 -12.227 15.286 1.0 91.71 ? 293 PRO A N 1 O49373 UNP 293 P ATOM 2376 C CA . PRO A 1 293 ? 17.724 -11.815 16.325 1.0 91.71 ? 293 PRO A CA 1 O49373 UNP 293 P ATOM 2377 C C . PRO A 1 293 ? 18.393 -11.285 17.608 1.0 91.71 ? 293 PRO A C 1 O49373 UNP 293 P ATOM 2378 C CB . PRO A 1 293 ? 16.888 -13.067 16.579 1.0 91.71 ? 293 PRO A CB 1 O49373 UNP 293 P ATOM 2379 O O . PRO A 1 293 ? 17.717 -10.721 18.472 1.0 91.71 ? 293 PRO A O 1 O49373 UNP 293 P ATOM 2380 C CG . PRO A 1 293 ? 17.854 -14.216 16.301 1.0 91.71 ? 293 PRO A CG 1 O49373 UNP 293 P ATOM 2381 C CD . PRO A 1 293 ? 18.663 -13.675 15.125 1.0 91.71 ? 293 PRO A CD 1 O49373 UNP 293 P ATOM 2382 N N . SER A 1 294 ? 19.711 -11.450 17.766 1.0 92.77 ? 294 SER A N 1 O49373 UNP 294 S ATOM 2383 C CA . SER A 1 294 ? 20.485 -10.802 18.835 1.0 92.77 ? 294 SER A CA 1 O49373 UNP 294 S ATOM 2384 C C . SER A 1 294 ? 20.764 -9.322 18.575 1.0 92.77 ? 294 SER A C 1 O49373 UNP 294 S ATOM 2385 C CB . SER A 1 294 ? 21.809 -11.528 19.103 1.0 92.77 ? 294 SER A CB 1 O49373 UNP 294 S ATOM 2386 O O . SER A 1 294 ? 21.015 -8.598 19.531 1.0 92.77 ? 294 SER A O 1 O49373 UNP 294 S ATOM 2387 O OG . SER A 1 294 ? 22.400 -12.093 17.950 1.0 92.77 ? 294 SER A OG 1 O49373 UNP 294 S ATOM 2388 N N . ASP A 1 295 ? 20.704 -8.870 17.322 1.0 95.21 ? 295 ASP A N 1 O49373 UNP 295 D ATOM 2389 C CA . ASP A 1 295 ? 20.891 -7.464 16.971 1.0 95.21 ? 295 ASP A CA 1 O49373 UNP 295 D ATOM 2390 C C . ASP A 1 295 ? 19.567 -6.698 17.094 1.0 95.21 ? 295 ASP A C 1 O49373 UNP 295 D ATOM 2391 C CB . ASP A 1 295 ? 21.525 -7.373 15.578 1.0 95.21 ? 295 ASP A CB 1 O49373 UNP 295 D ATOM 2392 O O . ASP A 1 295 ? 18.584 -6.973 16.400 1.0 95.21 ? 295 ASP A O 1 O49373 UNP 295 D ATOM 2393 C CG . ASP A 1 295 ? 21.756 -5.945 15.080 1.0 95.21 ? 295 ASP A CG 1 O49373 UNP 295 D ATOM 2394 O OD1 . ASP A 1 295 ? 21.569 -4.991 15.868 1.0 95.21 ? 295 ASP A OD1 1 O49373 UNP 295 D ATOM 2395 O OD2 . ASP A 1 295 ? 22.097 -5.819 13.885 1.0 95.21 ? 295 ASP A OD2 1 O49373 UNP 295 D ATOM 2396 N N . ASP A 1 296 ? 19.541 -5.710 17.985 1.0 95.71 ? 296 ASP A N 1 O49373 UNP 296 D ATOM 2397 C CA . ASP A 1 296 ? 18.362 -4.878 18.210 1.0 95.71 ? 296 ASP A CA 1 O49373 UNP 296 D ATOM 2398 C C . ASP A 1 296 ? 18.023 -4.019 16.987 1.0 95.71 ? 296 ASP A C 1 O49373 UNP 296 D ATOM 2399 C CB . ASP A 1 296 ? 18.562 -4.014 19.462 1.0 95.71 ? 296 ASP A CB 1 O49373 UNP 296 D ATOM 2400 O O . ASP A 1 296 ? 16.844 -3.743 16.763 1.0 95.71 ? 296 ASP A O 1 O49373 UNP 296 D ATOM 2401 C CG . ASP A 1 296 ? 18.411 -4.789 20.781 1.0 95.71 ? 296 ASP A CG 1 O49373 UNP 296 D ATOM 2402 O OD1 . ASP A 1 296 ? 18.057 -6.001 20.769 1.0 95.71 ? 296 ASP A OD1 1 O49373 UNP 296 D ATOM 2403 O OD2 . ASP A 1 296 ? 18.600 -4.148 21.834 1.0 95.71 ? 296 ASP A OD2 1 O49373 UNP 296 D ATOM 2404 N N . LYS A 1 297 ? 19.005 -3.668 16.142 1.0 96.01 ? 297 LYS A N 1 O49373 UNP 297 K ATOM 2405 C CA . LYS A 1 297 ? 18.739 -2.972 14.877 1.0 96.01 ? 297 LYS A CA 1 O49373 UNP 297 K ATOM 2406 C C . LYS A 1 297 ? 17.942 -3.864 13.925 1.0 96.01 ? 297 LYS A C 1 O49373 UNP 297 K ATOM 2407 C CB . LYS A 1 297 ? 20.059 -2.510 14.243 1.0 96.01 ? 297 LYS A CB 1 O49373 UNP 297 K ATOM 2408 O O . LYS A 1 297 ? 16.944 -3.418 13.362 1.0 96.01 ? 297 LYS A O 1 O49373 UNP 297 K ATOM 2409 C CG . LYS A 1 297 ? 19.783 -1.626 13.019 1.0 96.01 ? 297 LYS A CG 1 O49373 UNP 297 K ATOM 2410 C CD . LYS A 1 297 ? 21.057 -1.327 12.228 1.0 96.01 ? 297 LYS A CD 1 O49373 UNP 297 K ATOM 2411 C CE . LYS A 1 297 ? 20.644 -0.588 10.949 1.0 96.01 ? 297 LYS A CE 1 O49373 UNP 297 K ATOM 2412 N NZ . LYS A 1 297 ? 21.632 -0.762 9.857 1.0 96.01 ? 297 LYS A NZ 1 O49373 UNP 297 K ATOM 2413 N N . PHE A 1 298 ? 18.324 -5.137 13.796 1.0 95.73 ? 298 PHE A N 1 O49373 UNP 298 F ATOM 2414 C CA . PHE A 1 298 ? 17.583 -6.109 12.988 1.0 95.73 ? 298 PHE A CA 1 O49373 UNP 298 F ATOM 2415 C C . PHE A 1 298 ? 16.131 -6.247 13.465 1.0 95.73 ? 298 PHE A C 1 O49373 UNP 298 F ATOM 2416 C CB . PHE A 1 298 ? 18.298 -7.469 13.015 1.0 95.73 ? 298 PHE A CB 1 O49373 UNP 298 F ATOM 2417 O O . PHE A 1 298 ? 15.208 -6.220 12.644 1.0 95.73 ? 298 PHE A O 1 O49373 UNP 298 F ATOM 2418 C CG . PHE A 1 298 ? 17.468 -8.605 12.446 1.0 95.73 ? 298 PHE A CG 1 O49373 UNP 298 F ATOM 2419 C CD1 . PHE A 1 298 ? 16.659 -9.384 13.297 1.0 95.73 ? 298 PHE A CD1 1 O49373 UNP 298 F ATOM 2420 C CD2 . PHE A 1 298 ? 17.468 -8.857 11.064 1.0 95.73 ? 298 PHE A CD2 1 O49373 UNP 298 F ATOM 2421 C CE1 . PHE A 1 298 ? 15.835 -10.392 12.768 1.0 95.73 ? 298 PHE A CE1 1 O49373 UNP 298 F ATOM 2422 C CE2 . PHE A 1 298 ? 16.660 -9.880 10.538 1.0 95.73 ? 298 PHE A CE2 1 O49373 UNP 298 F ATOM 2423 C CZ . PHE A 1 298 ? 15.831 -10.636 11.384 1.0 95.73 ? 298 PHE A CZ 1 O49373 UNP 298 F ATOM 2424 N N . LEU A 1 299 ? 15.913 -6.370 14.780 1.0 96.82 ? 299 LEU A N 1 O49373 UNP 299 L ATOM 2425 C CA . LEU A 1 299 ? 14.562 -6.435 15.340 1.0 96.82 ? 299 LEU A CA 1 O49373 UNP 299 L ATOM 2426 C C . LEU A 1 299 ? 13.793 -5.141 15.061 1.0 96.82 ? 299 LEU A C 1 O49373 UNP 299 L ATOM 2427 C CB . LEU A 1 299 ? 14.615 -6.735 16.848 1.0 96.82 ? 299 LEU A CB 1 O49373 UNP 299 L ATOM 2428 O O . LEU A 1 299 ? 12.675 -5.209 14.552 1.0 96.82 ? 299 LEU A O 1 O49373 UNP 299 L ATOM 2429 C CG . LEU A 1 299 ? 15.144 -8.130 17.224 1.0 96.82 ? 299 LEU A CG 1 O49373 UNP 299 L ATOM 2430 C CD1 . LEU A 1 299 ? 15.114 -8.275 18.744 1.0 96.82 ? 299 LEU A CD1 1 O49373 UNP 299 L ATOM 2431 C CD2 . LEU A 1 299 ? 14.303 -9.264 16.630 1.0 96.82 ? 299 LEU A CD2 1 O49373 UNP 299 L ATOM 2432 N N . ARG A 1 300 ? 14.407 -3.981 15.323 1.0 97.00 ? 300 ARG A N 1 O49373 UNP 300 R ATOM 2433 C CA . ARG A 1 300 ? 13.824 -2.649 15.125 1.0 97.00 ? 300 ARG A CA 1 O49373 UNP 300 R ATOM 2434 C C . ARG A 1 300 ? 13.359 -2.451 13.687 1.0 97.00 ? 300 ARG A C 1 O49373 UNP 300 R ATOM 2435 C CB . ARG A 1 300 ? 14.852 -1.598 15.589 1.0 97.00 ? 300 ARG A CB 1 O49373 UNP 300 R ATOM 2436 O O . ARG A 1 300 ? 12.208 -2.078 13.469 1.0 97.00 ? 300 ARG A O 1 O49373 UNP 300 R ATOM 2437 C CG . ARG A 1 300 ? 14.466 -0.139 15.315 1.0 97.00 ? 300 ARG A CG 1 O49373 UNP 300 R ATOM 2438 C CD . ARG A 1 300 ? 14.926 0.317 13.929 1.0 97.00 ? 300 ARG A CD 1 O49373 UNP 300 R ATOM 2439 N NE . ARG A 1 300 ? 14.600 1.721 13.702 1.0 97.00 ? 300 ARG A NE 1 O49373 UNP 300 R ATOM 2440 N NH1 . ARG A 1 300 ? 14.297 1.608 11.433 1.0 97.00 ? 300 ARG A NH1 1 O49373 UNP 300 R ATOM 2441 N NH2 . ARG A 1 300 ? 14.068 3.547 12.543 1.0 97.00 ? 300 ARG A NH2 1 O49373 UNP 300 R ATOM 2442 C CZ . ARG A 1 300 ? 14.303 2.273 12.551 1.0 97.00 ? 300 ARG A CZ 1 O49373 UNP 300 R ATOM 2443 N N . ASP A 1 301 ? 14.216 -2.738 12.710 1.0 97.12 ? 301 ASP A N 1 O49373 UNP 301 D ATOM 2444 C CA . ASP A 1 301 ? 13.914 -2.510 11.294 1.0 97.12 ? 301 ASP A CA 1 O49373 UNP 301 D ATOM 2445 C C . ASP A 1 301 ? 12.731 -3.369 10.833 1.0 97.12 ? 301 ASP A C 1 O49373 UNP 301 D ATOM 2446 C CB . ASP A 1 301 ? 15.167 -2.803 10.446 1.0 97.12 ? 301 ASP A CB 1 O49373 UNP 301 D ATOM 2447 O O . ASP A 1 301 ? 11.857 -2.918 10.089 1.0 97.12 ? 301 ASP A O 1 O49373 UNP 301 D ATOM 2448 C CG . ASP A 1 301 ? 16.264 -1.739 10.578 1.0 97.12 ? 301 ASP A CG 1 O49373 UNP 301 D ATOM 2449 O OD1 . ASP A 1 301 ? 15.957 -0.630 11.079 1.0 97.12 ? 301 ASP A OD1 1 O49373 UNP 301 D ATOM 2450 O OD2 . ASP A 1 301 ? 17.391 -1.998 10.090 1.0 97.12 ? 301 ASP A OD2 1 O49373 UNP 301 D ATOM 2451 N N . ASN A 1 302 ? 12.659 -4.612 11.311 1.0 95.82 ? 302 ASN A N 1 O49373 UNP 302 N ATOM 2452 C CA . ASN A 1 302 ? 11.609 -5.534 10.906 1.0 95.82 ? 302 ASN A CA 1 O49373 UNP 302 N ATOM 2453 C C . ASN A 1 302 ? 10.281 -5.280 11.621 1.0 95.82 ? 302 ASN A C 1 O49373 UNP 302 N ATOM 2454 C CB . ASN A 1 302 ? 12.124 -6.970 11.026 1.0 95.82 ? 302 ASN A CB 1 O49373 UNP 302 N ATOM 2455 O O . ASN A 1 302 ? 9.247 -5.296 10.950 1.0 95.82 ? 302 ASN A O 1 O49373 UNP 302 N ATOM 2456 C CG . ASN A 1 302 ? 13.087 -7.239 9.887 1.0 95.82 ? 302 ASN A CG 1 O49373 UNP 302 N ATOM 2457 N ND2 . ASN A 1 302 ? 14.372 -7.183 10.124 1.0 95.82 ? 302 ASN A ND2 1 O49373 UNP 302 N ATOM 2458 O OD1 . ASN A 1 302 ? 12.671 -7.480 8.755 1.0 95.82 ? 302 ASN A OD1 1 O49373 UNP 302 N ATOM 2459 N N . ILE A 1 303 ? 10.272 -4.985 12.927 1.0 95.96 ? 303 ILE A N 1 O49373 UNP 303 I ATOM 2460 C CA . ILE A 1 303 ? 9.021 -4.629 13.613 1.0 95.96 ? 303 ILE A CA 1 O49373 UNP 303 I ATOM 2461 C C . ILE A 1 303 ? 8.444 -3.318 13.075 1.0 95.96 ? 303 ILE A C 1 O49373 UNP 303 I ATOM 2462 C CB . ILE A 1 303 ? 9.144 -4.612 15.151 1.0 95.96 ? 303 ILE A CB 1 O49373 UNP 303 I ATOM 2463 O O . ILE A 1 303 ? 7.242 -3.260 12.820 1.0 95.96 ? 303 ILE A O 1 O49373 UNP 303 I ATOM 2464 C CG1 . ILE A 1 303 ? 10.037 -3.482 15.702 1.0 95.96 ? 303 ILE A CG1 1 O49373 UNP 303 I ATOM 2465 C CG2 . ILE A 1 303 ? 9.527 -6.014 15.658 1.0 95.96 ? 303 ILE A CG2 1 O49373 UNP 303 I ATOM 2466 C CD1 . ILE A 1 303 ? 10.144 -3.477 17.229 1.0 95.96 ? 303 ILE A CD1 1 O49373 UNP 303 I ATOM 2467 N N . LEU A 1 304 ? 9.284 -2.309 12.800 1.0 96.76 ? 304 LEU A N 1 O49373 UNP 304 L ATOM 2468 C CA . LEU A 1 304 ? 8.846 -1.053 12.189 1.0 96.76 ? 304 LEU A CA 1 O49373 UNP 304 L ATOM 2469 C C . LEU A 1 304 ? 8.192 -1.305 10.828 1.0 96.76 ? 304 LEU A C 1 O49373 UNP 304 L ATOM 2470 C CB . LEU A 1 304 ? 10.051 -0.102 12.055 1.0 96.76 ? 304 LEU A CB 1 O49373 UNP 304 L ATOM 2471 O O . LEU A 1 304 ? 7.104 -0.799 10.556 1.0 96.76 ? 304 LEU A O 1 O49373 UNP 304 L ATOM 2472 C CG . LEU A 1 304 ? 9.721 1.220 11.331 1.0 96.76 ? 304 LEU A CG 1 O49373 UNP 304 L ATOM 2473 C CD1 . LEU A 1 304 ? 8.672 2.043 12.076 1.0 96.76 ? 304 LEU A CD1 1 O49373 UNP 304 L ATOM 2474 C CD2 . LEU A 1 304 ? 10.984 2.057 11.180 1.0 96.76 ? 304 LEU A CD2 1 O49373 UNP 304 L ATOM 2475 N N . ALA A 1 305 ? 8.822 -2.128 9.987 1.0 96.34 ? 305 ALA A N 1 O49373 UNP 305 A ATOM 2476 C CA . ALA A 1 305 ? 8.283 -2.467 8.677 1.0 96.34 ? 305 ALA A CA 1 O49373 UNP 305 A ATOM 2477 C C . ALA A 1 305 ? 6.929 -3.197 8.760 1.0 96.34 ? 305 ALA A C 1 O49373 UNP 305 A ATOM 2478 C CB . ALA A 1 305 ? 9.339 -3.283 7.933 1.0 96.34 ? 305 ALA A CB 1 O49373 UNP 305 A ATOM 2479 O O . ALA A 1 305 ? 6.055 -2.944 7.929 1.0 96.34 ? 305 ALA A O 1 O49373 UNP 305 A ATOM 2480 N N . PHE A 1 306 ? 6.724 -4.068 9.756 1.0 96.42 ? 306 PHE A N 1 O49373 UNP 306 F ATOM 2481 C CA . PHE A 1 306 ? 5.421 -4.700 9.995 1.0 96.42 ? 306 PHE A CA 1 O49373 UNP 306 F ATOM 2482 C C . PHE A 1 306 ? 4.365 -3.703 10.469 1.0 96.42 ? 306 PHE A C 1 O49373 UNP 306 F ATOM 2483 C CB . PHE A 1 306 ? 5.546 -5.852 11.001 1.0 96.42 ? 306 PHE A CB 1 O49373 UNP 306 F ATOM 2484 O O . PHE A 1 306 ? 3.252 -3.720 9.945 1.0 96.42 ? 306 PHE A O 1 O49373 UNP 306 F ATOM 2485 C CG . PHE A 1 306 ? 5.834 -7.179 10.342 1.0 96.42 ? 306 PHE A CG 1 O49373 UNP 306 F ATOM 2486 C CD1 . PHE A 1 306 ? 4.798 -7.856 9.674 1.0 96.42 ? 306 PHE A CD1 1 O49373 UNP 306 F ATOM 2487 C CD2 . PHE A 1 306 ? 7.124 -7.733 10.369 1.0 96.42 ? 306 PHE A CD2 1 O49373 UNP 306 F ATOM 2488 C CE1 . PHE A 1 306 ? 5.053 -9.079 9.034 1.0 96.42 ? 306 PHE A CE1 1 O49373 UNP 306 F ATOM 2489 C CE2 . PHE A 1 306 ? 7.387 -8.934 9.694 1.0 96.42 ? 306 PHE A CE2 1 O49373 UNP 306 F ATOM 2490 C CZ . PHE A 1 306 ? 6.349 -9.619 9.043 1.0 96.42 ? 306 PHE A CZ 1 O49373 UNP 306 F ATOM 2491 N N . ILE A 1 307 ? 4.711 -2.832 11.419 1.0 95.64 ? 307 ILE A N 1 O49373 UNP 307 I ATOM 2492 C CA . ILE A 1 307 ? 3.795 -1.826 11.965 1.0 95.64 ? 307 ILE A CA 1 O49373 UNP 307 I ATOM 2493 C C . ILE A 1 307 ? 3.340 -0.864 10.861 1.0 95.64 ? 307 ILE A C 1 O49373 UNP 307 I ATOM 2494 C CB . ILE A 1 307 ? 4.450 -1.097 13.159 1.0 95.64 ? 307 ILE A CB 1 O49373 UNP 307 I ATOM 2495 O O . ILE A 1 307 ? 2.136 -0.686 10.675 1.0 95.64 ? 307 ILE A O 1 O49373 UNP 307 I ATOM 2496 C CG1 . ILE A 1 307 ? 4.630 -2.058 14.359 1.0 95.64 ? 307 ILE A CG1 1 O49373 UNP 307 I ATOM 2497 C CG2 . ILE A 1 307 ? 3.589 0.097 13.601 1.0 95.64 ? 307 ILE A CG2 1 O49373 UNP 307 I ATOM 2498 C CD1 . ILE A 1 307 ? 5.615 -1.544 15.418 1.0 95.64 ? 307 ILE A CD1 1 O49373 UNP 307 I ATOM 2499 N N . LEU A 1 308 ? 4.276 -0.318 10.073 1.0 94.71 ? 308 LEU A N 1 O49373 UNP 308 L ATOM 2500 C CA . LEU A 1 308 ? 3.961 0.550 8.933 1.0 94.71 ? 308 LEU A CA 1 O49373 UNP 308 L ATOM 2501 C C . LEU A 1 308 ? 3.051 -0.171 7.934 1.0 94.71 ? 308 LEU A C 1 O49373 UNP 308 L ATOM 2502 C CB . LEU A 1 308 ? 5.280 1.021 8.287 1.0 94.71 ? 308 LEU A CB 1 O49373 UNP 308 L ATOM 2503 O O . LEU A 1 308 ? 2.016 0.360 7.532 1.0 94.71 ? 308 LEU A O 1 O49373 UNP 308 L ATOM 2504 C CG . LEU A 1 308 ? 5.112 2.035 7.131 1.0 94.71 ? 308 LEU A CG 1 O49373 UNP 308 L ATOM 2505 C CD1 . LEU A 1 308 ? 6.435 2.769 6.909 1.0 94.71 ? 308 LEU A CD1 1 O49373 UNP 308 L ATOM 2506 C CD2 . LEU A 1 308 ? 4.764 1.395 5.778 1.0 94.71 ? 308 LEU A CD2 1 O49373 UNP 308 L ATOM 2507 N N . ALA A 1 309 ? 3.413 -1.399 7.547 1.0 95.77 ? 309 ALA A N 1 O49373 UNP 309 A ATOM 2508 C CA . ALA A 1 309 ? 2.646 -2.156 6.567 1.0 95.77 ? 309 ALA A CA 1 O49373 UNP 309 A ATOM 2509 C C . ALA A 1 309 ? 1.219 -2.459 7.047 1.0 95.77 ? 309 ALA A C 1 O49373 UNP 309 A ATOM 2510 C CB . ALA A 1 309 ? 3.408 -3.439 6.215 1.0 95.77 ? 309 ALA A CB 1 O49373 UNP 309 A ATOM 2511 O O . ALA A 1 309 ? 0.287 -2.330 6.257 1.0 95.77 ? 309 ALA A O 1 O49373 UNP 309 A ATOM 2512 N N . GLY A 1 310 ? 1.033 -2.855 8.309 1.0 95.30 ? 310 GLY A N 1 O49373 UNP 310 G ATOM 2513 C CA . GLY A 1 310 ? -0.279 -3.231 8.841 1.0 95.30 ? 310 GLY A CA 1 O49373 UNP 310 G ATOM 2514 C C . GLY A 1 310 ? -1.203 -2.046 9.124 1.0 95.30 ? 310 GLY A C 1 O49373 UNP 310 G ATOM 2515 O O . GLY A 1 310 ? -2.403 -2.155 8.865 1.0 95.30 ? 310 GLY A O 1 O49373 UNP 310 G ATOM 2516 N N . ARG A 1 311 ? -0.656 -0.918 9.598 1.0 95.15 ? 311 ARG A N 1 O49373 UNP 311 R ATOM 2517 C CA . ARG A 1 311 ? -1.421 0.296 9.918 1.0 95.15 ? 311 ARG A CA 1 O49373 UNP 311 R ATOM 2518 C C . ARG A 1 311 ? -1.863 1.028 8.655 1.0 95.15 ? 311 ARG A C 1 O49373 UNP 311 R ATOM 2519 C CB . ARG A 1 311 ? -0.590 1.197 10.852 1.0 95.15 ? 311 ARG A CB 1 O49373 UNP 311 R ATOM 2520 O O . ARG A 1 311 ? -3.040 1.031 8.297 1.0 95.15 ? 311 ARG A O 1 O49373 UNP 311 R ATOM 2521 C CG . ARG A 1 311 ? -1.310 2.510 11.205 1.0 95.15 ? 311 ARG A CG 1 O49373 UNP 311 R ATOM 2522 C CD . ARG A 1 311 ? -0.346 3.483 11.889 1.0 95.15 ? 311 ARG A CD 1 O49373 UNP 311 R ATOM 2523 N NE . ARG A 1 311 ? -0.962 4.805 12.107 1.0 95.15 ? 311 ARG A NE 1 O49373 UNP 311 R ATOM 2524 N NH1 . ARG A 1 311 ? 0.413 6.067 10.730 1.0 95.15 ? 311 ARG A NH1 1 O49373 UNP 311 R ATOM 2525 N NH2 . ARG A 1 311 ? -1.205 7.056 11.812 1.0 95.15 ? 311 ARG A NH2 1 O49373 UNP 311 R ATOM 2526 C CZ . ARG A 1 311 ? -0.573 5.951 11.563 1.0 95.15 ? 311 ARG A CZ 1 O49373 UNP 311 R ATOM 2527 N N . ASP A 1 312 ? -0.902 1.637 7.965 1.0 94.86 ? 312 ASP A N 1 O49373 UNP 312 D ATOM 2528 C CA . ASP A 1 312 ? -1.183 2.687 6.987 1.0 94.86 ? 312 ASP A CA 1 O49373 UNP 312 D ATOM 2529 C C . ASP A 1 312 ? -1.935 2.138 5.777 1.0 94.86 ? 312 ASP A C 1 O49373 UNP 312 D ATOM 2530 C CB . ASP A 1 312 ? 0.133 3.331 6.530 1.0 94.86 ? 312 ASP A CB 1 O49373 UNP 312 D ATOM 2531 O O . ASP A 1 312 ? -2.842 2.786 5.248 1.0 94.86 ? 312 ASP A O 1 O49373 UNP 312 D ATOM 2532 C CG . ASP A 1 312 ? 0.873 4.123 7.611 1.0 94.86 ? 312 ASP A CG 1 O49373 UNP 312 D ATOM 2533 O OD1 . ASP A 1 312 ? 0.381 4.189 8.761 1.0 94.86 ? 312 ASP A OD1 1 O49373 UNP 312 D ATOM 2534 O OD2 . ASP A 1 312 ? 1.962 4.629 7.277 1.0 94.86 ? 312 ASP A OD2 1 O49373 UNP 312 D ATOM 2535 N N . THR A 1 313 ? -1.592 0.916 5.349 1.0 97.55 ? 313 THR A N 1 O49373 UNP 313 T ATOM 2536 C CA . THR A 1 313 ? -2.209 0.321 4.161 1.0 97.55 ? 313 THR A CA 1 O49373 UNP 313 T ATOM 2537 C C . THR A 1 313 ? -3.671 -0.052 4.399 1.0 97.55 ? 313 THR A C 1 O49373 UNP 313 T ATOM 2538 C CB . THR A 1 313 ? -1.429 -0.867 3.583 1.0 97.55 ? 313 THR A CB 1 O49373 UNP 313 T ATOM 2539 O O . THR A 1 313 ? -4.531 0.296 3.588 1.0 97.55 ? 313 THR A O 1 O49373 UNP 313 T ATOM 2540 C CG2 . THR A 1 313 ? 0.043 -0.554 3.317 1.0 97.55 ? 313 THR A CG2 1 O49373 UNP 313 T ATOM 2541 O OG1 . THR A 1 313 ? -1.507 -2.017 4.385 1.0 97.55 ? 313 THR A OG1 1 O49373 UNP 313 T ATOM 2542 N N . THR A 1 314 ? -3.965 -0.692 5.532 1.0 98.14 ? 314 THR A N 1 O49373 UNP 314 T ATOM 2543 C CA . THR A 1 314 ? -5.314 -1.129 5.905 1.0 98.14 ? 314 THR A CA 1 O49373 UNP 314 T ATOM 2544 C C . THR A 1 314 ? -6.208 0.066 6.224 1.0 98.14 ? 314 THR A C 1 O49373 UNP 314 T ATOM 2545 C CB . THR A 1 314 ? -5.260 -2.077 7.114 1.0 98.14 ? 314 THR A CB 1 O49373 UNP 314 T ATOM 2546 O O . THR A 1 314 ? -7.340 0.128 5.743 1.0 98.14 ? 314 THR A O 1 O49373 UNP 314 T ATOM 2547 C CG2 . THR A 1 314 ? -6.586 -2.799 7.341 1.0 98.14 ? 314 THR A CG2 1 O49373 UNP 314 T ATOM 2548 O OG1 . THR A 1 314 ? -4.275 -3.066 6.925 1.0 98.14 ? 314 THR A OG1 1 O49373 UNP 314 T ATOM 2549 N N . ALA A 1 315 ? -5.693 1.054 6.965 1.0 97.84 ? 315 ALA A N 1 O49373 UNP 315 A ATOM 2550 C CA . ALA A 1 315 ? -6.435 2.272 7.283 1.0 97.84 ? 315 ALA A CA 1 O49373 UNP 315 A ATOM 2551 C C . ALA A 1 315 ? -6.806 3.062 6.025 1.0 97.84 ? 315 ALA A C 1 O49373 UNP 315 A ATOM 2552 C CB . ALA A 1 315 ? -5.590 3.132 8.224 1.0 97.84 ? 315 ALA A CB 1 O49373 UNP 315 A ATOM 2553 O O . ALA A 1 315 ? -7.950 3.489 5.864 1.0 97.84 ? 315 ALA A O 1 O49373 UNP 315 A ATOM 2554 N N . THR A 1 316 ? -5.854 3.204 5.101 1.0 98.18 ? 316 THR A N 1 O49373 UNP 316 T ATOM 2555 C CA . THR A 1 316 ? -6.079 3.882 3.820 1.0 98.18 ? 316 THR A CA 1 O49373 UNP 316 T ATOM 2556 C C . THR A 1 316 ? -7.115 3.139 2.978 1.0 98.18 ? 316 THR A C 1 O49373 UNP 316 T ATOM 2557 C CB . THR A 1 316 ? -4.757 4.016 3.056 1.0 98.18 ? 316 THR A CB 1 O49373 UNP 316 T ATOM 2558 O O . THR A 1 316 ? -8.034 3.767 2.454 1.0 98.18 ? 316 THR A O 1 O49373 UNP 316 T ATOM 2559 C CG2 . THR A 1 316 ? -4.914 4.664 1.687 1.0 98.18 ? 316 THR A CG2 1 O49373 UNP 316 T ATOM 2560 O OG1 . THR A 1 316 ? -3.867 4.826 3.782 1.0 98.18 ? 316 THR A OG1 1 O49373 UNP 316 T ATOM 2561 N N . ALA A 1 317 ? -7.016 1.808 2.877 1.0 98.80 ? 317 ALA A N 1 O49373 UNP 317 A ATOM 2562 C CA . ALA A 1 317 ? -7.973 0.999 2.124 1.0 98.80 ? 317 ALA A CA 1 O49373 UNP 317 A ATOM 2563 C C . ALA A 1 317 ? -9.403 1.138 2.669 1.0 98.80 ? 317 ALA A C 1 O49373 UNP 317 A ATOM 2564 C CB . ALA A 1 317 ? -7.513 -0.461 2.144 1.0 98.80 ? 317 ALA A CB 1 O49373 UNP 317 A ATOM 2565 O O . ALA A 1 317 ? -10.325 1.387 1.894 1.0 98.80 ? 317 ALA A O 1 O49373 UNP 317 A ATOM 2566 N N . LEU A 1 318 ? -9.580 1.045 3.992 1.0 98.75 ? 318 LEU A N 1 O49373 UNP 318 L ATOM 2567 C CA . LEU A 1 318 ? -10.876 1.237 4.649 1.0 98.75 ? 318 LEU A CA 1 O49373 UNP 318 L ATOM 2568 C C . LEU A 1 318 ? -11.428 2.651 4.435 1.0 98.75 ? 318 LEU A C 1 O49373 UNP 318 L ATOM 2569 C CB . LEU A 1 318 ? -10.731 0.945 6.151 1.0 98.75 ? 318 LEU A CB 1 O49373 UNP 318 L ATOM 2570 O O . LEU A 1 318 ? -12.601 2.807 4.110 1.0 98.75 ? 318 LEU A O 1 O49373 UNP 318 L ATOM 2571 C CG . LEU A 1 318 ? -10.691 -0.549 6.499 1.0 98.75 ? 318 LEU A CG 1 O49373 UNP 318 L ATOM 2572 C CD1 . LEU A 1 318 ? -10.265 -0.725 7.957 1.0 98.75 ? 318 LEU A CD1 1 O49373 UNP 318 L ATOM 2573 C CD2 . LEU A 1 318 ? -12.069 -1.191 6.308 1.0 98.75 ? 318 LEU A CD2 1 O49373 UNP 318 L ATOM 2574 N N . SER A 1 319 ? -10.584 3.676 4.556 1.0 98.54 ? 319 SER A N 1 O49373 UNP 319 S ATOM 2575 C CA . SER A 1 319 ? -11.004 5.072 4.375 1.0 98.54 ? 319 SER A CA 1 O49373 UNP 319 S ATOM 2576 C C . SER A 1 319 ? -11.563 5.309 2.970 1.0 98.54 ? 319 SER A C 1 O49373 UNP 319 S ATOM 2577 C CB . SER A 1 319 ? -9.839 6.032 4.639 1.0 98.54 ? 319 SER A CB 1 O49373 UNP 319 S ATOM 2578 O O . SER A 1 319 ? -12.685 5.792 2.818 1.0 98.54 ? 319 SER A O 1 O49373 UNP 319 S ATOM 2579 O OG . SER A 1 319 ? -9.305 5.816 5.927 1.0 98.54 ? 319 SER A OG 1 O49373 UNP 319 S ATOM 2580 N N . TRP A 1 320 ? -10.822 4.913 1.928 1.0 98.72 ? 320 TRP A N 1 O49373 UNP 320 W ATOM 2581 C CA . TRP A 1 320 ? -11.295 5.042 0.545 1.0 98.72 ? 320 TRP A CA 1 O49373 UNP 320 W ATOM 2582 C C . TRP A 1 320 ? -12.506 4.168 0.254 1.0 98.72 ? 320 TRP A C 1 O49373 UNP 320 W ATOM 2583 C CB . TRP A 1 320 ? -10.175 4.708 -0.437 1.0 98.72 ? 320 TRP A CB 1 O49373 UNP 320 W ATOM 2584 O O . TRP A 1 320 ? -13.388 4.598 -0.483 1.0 98.72 ? 320 TRP A O 1 O49373 UNP 320 W ATOM 2585 C CG . TRP A 1 320 ? -9.127 5.762 -0.512 1.0 98.72 ? 320 TRP A CG 1 O49373 UNP 320 W ATOM 2586 C CD1 . TRP A 1 320 ? -7.848 5.627 -0.118 1.0 98.72 ? 320 TRP A CD1 1 O49373 UNP 320 W ATOM 2587 C CD2 . TRP A 1 320 ? -9.249 7.128 -1.008 1.0 98.72 ? 320 TRP A CD2 1 O49373 UNP 320 W ATOM 2588 C CE2 . TRP A 1 320 ? -7.994 7.779 -0.862 1.0 98.72 ? 320 TRP A CE2 1 O49373 UNP 320 W ATOM 2589 C CE3 . TRP A 1 320 ? -10.293 7.878 -1.578 1.0 98.72 ? 320 TRP A CE3 1 O49373 UNP 320 W ATOM 2590 N NE1 . TRP A 1 320 ? -7.182 6.814 -0.321 1.0 98.72 ? 320 TRP A NE1 1 O49373 UNP 320 W ATOM 2591 C CH2 . TRP A 1 320 ? -8.854 9.841 -1.785 1.0 98.72 ? 320 TRP A CH2 1 O49373 UNP 320 W ATOM 2592 C CZ2 . TRP A 1 320 ? -7.782 9.113 -1.237 1.0 98.72 ? 320 TRP A CZ2 1 O49373 UNP 320 W ATOM 2593 C CZ3 . TRP A 1 320 ? -10.102 9.217 -1.963 1.0 98.72 ? 320 TRP A CZ3 1 O49373 UNP 320 W ATOM 2594 N N . PHE A 1 321 ? -12.570 2.973 0.840 1.0 98.78 ? 321 PHE A N 1 O49373 UNP 321 F ATOM 2595 C CA . PHE A 1 321 ? -13.727 2.095 0.725 1.0 98.78 ? 321 PHE A CA 1 O49373 UNP 321 F ATOM 2596 C C . PHE A 1 321 ? -15.000 2.773 1.245 1.0 98.78 ? 321 PHE A C 1 O49373 UNP 321 F ATOM 2597 C CB . PHE A 1 321 ? -13.422 0.781 1.448 1.0 98.78 ? 321 PHE A CB 1 O49373 UNP 321 F ATOM 2598 O O . PHE A 1 321 ? -15.978 2.850 0.508 1.0 98.78 ? 321 PHE A O 1 O49373 UNP 321 F ATOM 2599 C CG . PHE A 1 321 ? -14.601 -0.155 1.544 1.0 98.78 ? 321 PHE A CG 1 O49373 UNP 321 F ATOM 2600 C CD1 . PHE A 1 321 ? -15.288 -0.300 2.764 1.0 98.78 ? 321 PHE A CD1 1 O49373 UNP 321 F ATOM 2601 C CD2 . PHE A 1 321 ? -15.014 -0.877 0.411 1.0 98.78 ? 321 PHE A CD2 1 O49373 UNP 321 F ATOM 2602 C CE1 . PHE A 1 321 ? -16.380 -1.177 2.853 1.0 98.78 ? 321 PHE A CE1 1 O49373 UNP 321 F ATOM 2603 C CE2 . PHE A 1 321 ? -16.101 -1.757 0.504 1.0 98.78 ? 321 PHE A CE2 1 O49373 UNP 321 F ATOM 2604 C CZ . PHE A 1 321 ? -16.780 -1.911 1.724 1.0 98.78 ? 321 PHE A CZ 1 O49373 UNP 321 F ATOM 2605 N N . PHE A 1 322 ? -14.984 3.341 2.454 1.0 98.47 ? 322 PHE A N 1 O49373 UNP 322 F ATOM 2606 C CA . PHE A 1 322 ? -16.164 4.009 3.016 1.0 98.47 ? 322 PHE A CA 1 O49373 UNP 322 F ATOM 2607 C C . PHE A 1 322 ? -16.559 5.285 2.266 1.0 98.47 ? 322 PHE A C 1 O49373 UNP 322 F ATOM 2608 C CB . PHE A 1 322 ? -15.963 4.273 4.511 1.0 98.47 ? 322 PHE A CB 1 O49373 UNP 322 F ATOM 2609 O O . PHE A 1 322 ? -17.751 5.533 2.094 1.0 98.47 ? 322 PHE A O 1 O49373 UNP 322 F ATOM 2610 C CG . PHE A 1 322 ? -16.355 3.072 5.343 1.0 98.47 ? 322 PHE A CG 1 O49373 UNP 322 F ATOM 2611 C CD1 . PHE A 1 322 ? -17.718 2.806 5.564 1.0 98.47 ? 322 PHE A CD1 1 O49373 UNP 322 F ATOM 2612 C CD2 . PHE A 1 322 ? -15.382 2.186 5.837 1.0 98.47 ? 322 PHE A CD2 1 O49373 UNP 322 F ATOM 2613 C CE1 . PHE A 1 322 ? -18.103 1.651 6.262 1.0 98.47 ? 322 PHE A CE1 1 O49373 UNP 322 F ATOM 2614 C CE2 . PHE A 1 322 ? -15.765 1.035 6.543 1.0 98.47 ? 322 PHE A CE2 1 O49373 UNP 322 F ATOM 2615 C CZ . PHE A 1 322 ? -17.127 0.767 6.747 1.0 98.47 ? 322 PHE A CZ 1 O49373 UNP 322 F ATOM 2616 N N . TRP A 1 323 ? -15.594 6.052 1.752 1.0 98.23 ? 323 TRP A N 1 O49373 UNP 323 W ATOM 2617 C CA . TRP A 1 323 ? -15.910 7.168 0.856 1.0 98.23 ? 323 TRP A CA 1 O49373 UNP 323 W ATOM 2618 C C . TRP A 1 323 ? -16.539 6.693 -0.465 1.0 98.23 ? 323 TRP A C 1 O49373 UNP 323 W ATOM 2619 C CB . TRP A 1 323 ? -14.650 7.996 0.599 1.0 98.23 ? 323 TRP A CB 1 O49373 UNP 323 W ATOM 2620 O O . TRP A 1 323 ? -17.535 7.243 -0.921 1.0 98.23 ? 323 TRP A O 1 O49373 UNP 323 W ATOM 2621 C CG . TRP A 1 323 ? -14.846 9.025 -0.465 1.0 98.23 ? 323 TRP A CG 1 O49373 UNP 323 W ATOM 2622 C CD1 . TRP A 1 323 ? -15.636 10.116 -0.365 1.0 98.23 ? 323 TRP A CD1 1 O49373 UNP 323 W ATOM 2623 C CD2 . TRP A 1 323 ? -14.417 8.980 -1.855 1.0 98.23 ? 323 TRP A CD2 1 O49373 UNP 323 W ATOM 2624 C CE2 . TRP A 1 323 ? -14.935 10.120 -2.535 1.0 98.23 ? 323 TRP A CE2 1 O49373 UNP 323 W ATOM 2625 C CE3 . TRP A 1 323 ? -13.689 8.053 -2.622 1.0 98.23 ? 323 TRP A CE3 1 O49373 UNP 323 W ATOM 2626 N NE1 . TRP A 1 323 ? -15.707 10.753 -1.589 1.0 98.23 ? 323 TRP A NE1 1 O49373 UNP 323 W ATOM 2627 C CH2 . TRP A 1 323 ? -13.929 9.438 -4.623 1.0 98.23 ? 323 TRP A CH2 1 O49373 UNP 323 W ATOM 2628 C CZ2 . TRP A 1 323 ? -14.681 10.370 -3.890 1.0 98.23 ? 323 TRP A CZ2 1 O49373 UNP 323 W ATOM 2629 C CZ3 . TRP A 1 323 ? -13.459 8.276 -3.989 1.0 98.23 ? 323 TRP A CZ3 1 O49373 UNP 323 W ATOM 2630 N N . LEU A 1 324 ? -16.014 5.629 -1.077 1.0 98.25 ? 324 LEU A N 1 O49373 UNP 324 L ATOM 2631 C CA . LEU A 1 324 ? -16.610 5.072 -2.294 1.0 98.25 ? 324 LEU A CA 1 O49373 UNP 324 L ATOM 2632 C C . LEU A 1 324 ? -18.025 4.546 -2.044 1.0 98.25 ? 324 LEU A C 1 O49373 UNP 324 L ATOM 2633 C CB . LEU A 1 324 ? -15.706 3.965 -2.851 1.0 98.25 ? 324 LEU A CB 1 O49373 UNP 324 L ATOM 2634 O O . LEU A 1 324 ? -18.889 4.706 -2.902 1.0 98.25 ? 324 LEU A O 1 O49373 UNP 324 L ATOM 2635 C CG . LEU A 1 324 ? -14.463 4.516 -3.564 1.0 98.25 ? 324 LEU A CG 1 O49373 UNP 324 L ATOM 2636 C CD1 . LEU A 1 324 ? -13.465 3.389 -3.790 1.0 98.25 ? 324 LEU A CD1 1 O49373 UNP 324 L ATOM 2637 C CD2 . LEU A 1 324 ? -14.819 5.143 -4.914 1.0 98.25 ? 324 LEU A CD2 1 O49373 UNP 324 L ATOM 2638 N N . LEU A 1 325 ? -18.291 3.965 -0.875 1.0 98.26 ? 325 LEU A N 1 O49373 UNP 325 L ATOM 2639 C CA . LEU A 1 325 ? -19.638 3.549 -0.495 1.0 98.26 ? 325 LEU A CA 1 O49373 UNP 325 L ATOM 2640 C C . LEU A 1 325 ? -20.602 4.729 -0.330 1.0 98.26 ? 325 LEU A C 1 O49373 UNP 325 L ATOM 2641 C CB . LEU A 1 325 ? -19.583 2.718 0.793 1.0 98.26 ? 325 LEU A CB 1 O49373 UNP 325 L ATOM 2642 O O . LEU A 1 325 ? -21.747 4.612 -0.765 1.0 98.26 ? 325 LEU A O 1 O49373 UNP 325 L ATOM 2643 C CG . LEU A 1 325 ? -18.982 1.307 0.665 1.0 98.26 ? 325 LEU A CG 1 O49373 UNP 325 L ATOM 2644 C CD1 . LEU A 1 325 ? -19.296 0.552 1.952 1.0 98.26 ? 325 LEU A CD1 1 O49373 UNP 325 L ATOM 2645 C CD2 . LEU A 1 325 ? -19.527 0.494 -0.512 1.0 98.26 ? 325 LEU A CD2 1 O49373 UNP 325 L ATOM 2646 N N . SER A 1 326 ? -20.162 5.863 0.233 1.0 96.36 ? 326 SER A N 1 O49373 UNP 326 S ATOM 2647 C CA . SER A 1 326 ? -21.034 7.041 0.377 1.0 96.36 ? 326 SER A CA 1 O49373 UNP 326 S ATOM 2648 C C . SER A 1 326 ? -21.487 7.598 -0.972 1.0 96.36 ? 326 SER A C 1 O49373 UNP 326 S ATOM 2649 C CB . SER A 1 326 ? -20.380 8.143 1.221 1.0 96.36 ? 326 SER A CB 1 O49373 UNP 326 S ATOM 2650 O O . SER A 1 326 ? -22.617 8.060 -1.097 1.0 96.36 ? 326 SER A O 1 O49373 UNP 326 S ATOM 2651 O OG . SER A 1 326 ? -19.324 8.822 0.570 1.0 96.36 ? 326 SER A OG 1 O49373 UNP 326 S ATOM 2652 N N . GLU A 1 327 ? -20.636 7.490 -1.994 1.0 96.05 ? 327 GLU A N 1 O49373 UNP 327 E ATOM 2653 C CA . GLU A 1 327 ? -20.951 7.892 -3.369 1.0 96.05 ? 327 GLU A CA 1 O49373 UNP 327 E ATOM 2654 C C . GLU A 1 327 ? -21.731 6.819 -4.153 1.0 96.05 ? 327 GLU A C 1 O49373 UNP 327 E ATOM 2655 C CB . GLU A 1 327 ? -19.647 8.248 -4.102 1.0 96.05 ? 327 GLU A CB 1 O49373 UNP 327 E ATOM 2656 O O . GLU A 1 327 ? -22.206 7.080 -5.257 1.0 96.05 ? 327 GLU A O 1 O49373 UNP 327 E ATOM 2657 C CG . GLU A 1 327 ? -18.878 9.424 -3.481 1.0 96.05 ? 327 GLU A CG 1 O49373 UNP 327 E ATOM 2658 C CD . GLU A 1 327 ? -19.696 10.720 -3.466 1.0 96.05 ? 327 GLU A CD 1 O49373 UNP 327 E ATOM 2659 O OE1 . GLU A 1 327 ? -20.029 11.176 -2.349 1.0 96.05 ? 327 GLU A OE1 1 O49373 UNP 327 E ATOM 2660 O OE2 . GLU A 1 327 ? -19.945 11.260 -4.567 1.0 96.05 ? 327 GLU A OE2 1 O49373 UNP 327 E ATOM 2661 N N . ASN A 1 328 ? -21.879 5.600 -3.616 1.0 97.85 ? 328 ASN A N 1 O49373 UNP 328 N ATOM 2662 C CA . ASN A 1 328 ? -22.503 4.472 -4.315 1.0 97.85 ? 328 ASN A CA 1 O49373 UNP 328 N ATOM 2663 C C . ASN A 1 328 ? -23.528 3.717 -3.438 1.0 97.85 ? 328 ASN A C 1 O49373 UNP 328 N ATOM 2664 C CB . ASN A 1 328 ? -21.398 3.562 -4.884 1.0 97.85 ? 328 ASN A CB 1 O49373 UNP 328 N ATOM 2665 O O . ASN A 1 328 ? -23.323 2.542 -3.116 1.0 97.85 ? 328 ASN A O 1 O49373 UNP 328 N ATOM 2666 C CG . ASN A 1 328 ? -20.579 4.261 -5.953 1.0 97.85 ? 328 ASN A CG 1 O49373 UNP 328 N ATOM 2667 N ND2 . ASN A 1 328 ? -19.470 4.862 -5.602 1.0 97.85 ? 328 ASN A ND2 1 O49373 UNP 328 N ATOM 2668 O OD1 . ASN A 1 328 ? -20.928 4.271 -7.120 1.0 97.85 ? 328 ASN A OD1 1 O49373 UNP 328 N ATOM 2669 N N . PRO A 1 329 ? -24.691 4.322 -3.114 1.0 96.62 ? 329 PRO A N 1 O49373 UNP 329 P ATOM 2670 C CA . PRO A 1 329 ? -25.699 3.704 -2.239 1.0 96.62 ? 329 PRO A CA 1 O49373 UNP 329 P ATOM 2671 C C . PRO A 1 329 ? -26.230 2.344 -2.724 1.0 96.62 ? 329 PRO A C 1 O49373 UNP 329 P ATOM 2672 C CB . PRO A 1 329 ? -26.839 4.726 -2.155 1.0 96.62 ? 329 PRO A CB 1 O49373 UNP 329 P ATOM 2673 O O . PRO A 1 329 ? -26.585 1.481 -1.926 1.0 96.62 ? 329 PRO A O 1 O49373 UNP 329 P ATOM 2674 C CG . PRO A 1 329 ? -26.150 6.063 -2.414 1.0 96.62 ? 329 PRO A CG 1 O49373 UNP 329 P ATOM 2675 C CD . PRO A 1 329 ? -25.072 5.697 -3.427 1.0 96.62 ? 329 PRO A CD 1 O49373 UNP 329 P ATOM 2676 N N . HIS A 1 330 ? -26.254 2.113 -4.039 1.0 97.62 ? 330 HIS A N 1 O49373 UNP 330 H ATOM 2677 C CA . HIS A 1 330 ? -26.666 0.832 -4.622 1.0 97.62 ? 330 HIS A CA 1 O49373 UNP 330 H ATOM 2678 C C . HIS A 1 330 ? -25.697 -0.317 -4.278 1.0 97.62 ? 330 HIS A C 1 O49373 UNP 330 H ATOM 2679 C CB . HIS A 1 330 ? -26.816 1.006 -6.140 1.0 97.62 ? 330 HIS A CB 1 O49373 UNP 330 H ATOM 2680 O O . HIS A 1 330 ? -26.133 -1.456 -4.108 1.0 97.62 ? 330 HIS A O 1 O49373 UNP 330 H ATOM 2681 C CG . HIS A 1 330 ? -25.515 1.295 -6.850 1.0 97.62 ? 330 HIS A CG 1 O49373 UNP 330 H ATOM 2682 C CD2 . HIS A 1 330 ? -24.730 0.376 -7.493 1.0 97.62 ? 330 HIS A CD2 1 O49373 UNP 330 H ATOM 2683 N ND1 . HIS A 1 330 ? -24.877 2.516 -6.956 1.0 97.62 ? 330 HIS A ND1 1 O49373 UNP 330 H ATOM 2684 C CE1 . HIS A 1 330 ? -23.736 2.331 -7.644 1.0 97.62 ? 330 HIS A CE1 1 O49373 UNP 330 H ATOM 2685 N NE2 . HIS A 1 330 ? -23.615 1.044 -7.998 1.0 97.62 ? 330 HIS A NE2 1 O49373 UNP 330 H ATOM 2686 N N . VAL A 1 331 ? -24.397 -0.027 -4.130 1.0 98.27 ? 331 VAL A N 1 O49373 UNP 331 V ATOM 2687 C CA . VAL A 1 331 ? -23.393 -0.996 -3.658 1.0 98.27 ? 331 VAL A CA 1 O49373 UNP 331 V ATOM 2688 C C . VAL A 1 331 ? -23.629 -1.307 -2.184 1.0 98.27 ? 331 VAL A C 1 O49373 UNP 331 V ATOM 2689 C CB . VAL A 1 331 ? -21.956 -0.470 -3.870 1.0 98.27 ? 331 VAL A CB 1 O49373 UNP 331 V ATOM 2690 O O . VAL A 1 331 ? -23.618 -2.473 -1.796 1.0 98.27 ? 331 VAL A O 1 O49373 UNP 331 V ATOM 2691 C CG1 . VAL A 1 331 ? -20.904 -1.409 -3.270 1.0 98.27 ? 331 VAL A CG1 1 O49373 UNP 331 V ATOM 2692 C CG2 . VAL A 1 331 ? -21.652 -0.303 -5.361 1.0 98.27 ? 331 VAL A CG2 1 O49373 UNP 331 V ATOM 2693 N N . VAL A 1 332 ? -23.905 -0.280 -1.376 1.0 97.12 ? 332 VAL A N 1 O49373 UNP 332 V ATOM 2694 C CA . VAL A 1 332 ? -24.235 -0.425 0.051 1.0 97.12 ? 332 VAL A CA 1 O49373 UNP 332 V ATOM 2695 C C . VAL A 1 332 ? -25.444 -1.349 0.238 1.0 97.12 ? 332 VAL A C 1 O49373 UNP 332 V ATOM 2696 C CB . VAL A 1 332 ? -24.467 0.961 0.688 1.0 97.12 ? 332 VAL A CB 1 O49373 UNP 332 V ATOM 2697 O O . VAL A 1 332 ? -25.378 -2.289 1.027 1.0 97.12 ? 332 VAL A O 1 O49373 UNP 332 V ATOM 2698 C CG1 . VAL A 1 332 ? -24.888 0.867 2.150 1.0 97.12 ? 332 VAL A CG1 1 O49373 UNP 332 V ATOM 2699 C CG2 . VAL A 1 332 ? -23.193 1.805 0.628 1.0 97.12 ? 332 VAL A CG2 1 O49373 UNP 332 V ATOM 2700 N N . ALA A 1 333 ? -26.508 -1.163 -0.549 1.0 96.58 ? 333 ALA A N 1 O49373 UNP 333 A ATOM 2701 C CA . ALA A 1 333 ? -27.693 -2.024 -0.518 1.0 96.58 ? 333 ALA A CA 1 O49373 UNP 333 A ATOM 2702 C C . ALA A 1 333 ? -27.373 -3.502 -0.823 1.0 96.58 ? 333 ALA A C 1 O49373 UNP 333 A ATOM 2703 C CB . ALA A 1 333 ? -28.726 -1.457 -1.499 1.0 96.58 ? 333 ALA A CB 1 O49373 UNP 333 A ATOM 2704 O O . ALA A 1 333 ? -27.825 -4.391 -0.100 1.0 96.58 ? 333 ALA A O 1 O49373 UNP 333 A ATOM 2705 N N . LYS A 1 334 ? -26.549 -3.776 -1.844 1.0 97.30 ? 334 LYS A N 1 O49373 UNP 334 K ATOM 2706 C CA . LYS A 1 334 ? -26.115 -5.144 -2.183 1.0 97.30 ? 334 LYS A CA 1 O49373 UNP 334 K ATOM 2707 C C . LYS A 1 334 ? -25.244 -5.770 -1.093 1.0 97.30 ? 334 LYS A C 1 O49373 UNP 334 K ATOM 2708 C CB . LYS A 1 334 ? -25.352 -5.135 -3.510 1.0 97.30 ? 334 LYS A CB 1 O49373 UNP 334 K ATOM 2709 O O . LYS A 1 334 ? -25.416 -6.946 -0.785 1.0 97.30 ? 334 LYS A O 1 O49373 UNP 334 K ATOM 2710 C CG . LYS A 1 334 ? -26.263 -4.949 -4.730 1.0 97.30 ? 334 LYS A CG 1 O49373 UNP 334 K ATOM 2711 C CD . LYS A 1 334 ? -25.383 -4.921 -5.981 1.0 97.30 ? 334 LYS A CD 1 O49373 UNP 334 K ATOM 2712 C CE . LYS A 1 334 ? -26.181 -4.782 -7.273 1.0 97.30 ? 334 LYS A CE 1 O49373 UNP 334 K ATOM 2713 N NZ . LYS A 1 334 ? -25.290 -4.951 -8.448 1.0 97.30 ? 334 LYS A NZ 1 O49373 UNP 334 K ATOM 2714 N N . ILE A 1 335 ? -24.346 -4.993 -0.481 1.0 96.40 ? 335 ILE A N 1 O49373 UNP 335 I ATOM 2715 C CA . ILE A 1 335 ? -23.542 -5.464 0.655 1.0 96.40 ? 335 ILE A CA 1 O49373 UNP 335 I ATOM 2716 C C . ILE A 1 335 ? -24.447 -5.787 1.850 1.0 96.40 ? 335 ILE A C 1 O49373 UNP 335 I ATOM 2717 C CB . ILE A 1 335 ? -22.427 -4.458 1.023 1.0 96.40 ? 335 ILE A CB 1 O49373 UNP 335 I ATOM 2718 O O . ILE A 1 335 ? -24.261 -6.827 2.470 1.0 96.40 ? 335 ILE A O 1 O49373 UNP 335 I ATOM 2719 C CG1 . ILE A 1 335 ? -21.375 -4.367 -0.105 1.0 96.40 ? 335 ILE A CG1 1 O49373 UNP 335 I ATOM 2720 C CG2 . ILE A 1 335 ? -21.740 -4.886 2.333 1.0 96.40 ? 335 ILE A CG2 1 O49373 UNP 335 I ATOM 2721 C CD1 . ILE A 1 335 ? -20.371 -3.219 0.064 1.0 96.40 ? 335 ILE A CD1 1 O49373 UNP 335 I ATOM 2722 N N . HIS A 1 336 ? -25.454 -4.965 2.164 1.0 92.71 ? 336 HIS A N 1 O49373 UNP 336 H ATOM 2723 C CA . HIS A 1 336 ? -26.406 -5.298 3.232 1.0 92.71 ? 336 HIS A CA 1 O49373 UNP 336 H ATOM 2724 C C . HIS A 1 336 ? -27.175 -6.579 2.949 1.0 92.71 ? 336 HIS A C 1 O49373 UNP 336 H ATOM 2725 C CB . HIS A 1 336 ? -27.419 -4.177 3.462 1.0 92.71 ? 336 HIS A CB 1 O49373 UNP 336 H ATOM 2726 O O . HIS A 1 336 ? -27.297 -7.415 3.839 1.0 92.71 ? 336 HIS A O 1 O49373 UNP 336 H ATOM 2727 C CG . HIS A 1 336 ? -26.809 -2.969 4.088 1.0 92.71 ? 336 HIS A CG 1 O49373 UNP 336 H ATOM 2728 C CD2 . HIS A 1 336 ? -26.963 -1.688 3.650 1.0 92.71 ? 336 HIS A CD2 1 O49373 UNP 336 H ATOM 2729 N ND1 . HIS A 1 336 ? -25.920 -2.949 5.136 1.0 92.71 ? 336 HIS A ND1 1 O49373 UNP 336 H ATOM 2730 C CE1 . HIS A 1 336 ? -25.476 -1.690 5.250 1.0 92.71 ? 336 HIS A CE1 1 O49373 UNP 336 H ATOM 2731 N NE2 . HIS A 1 336 ? -26.137 -0.880 4.421 1.0 92.71 ? 336 HIS A NE2 1 O49373 UNP 336 H ATOM 2732 N N . GLN A 1 337 ? -27.662 -6.755 1.720 1.0 93.53 ? 337 GLN A N 1 O49373 UNP 337 Q ATOM 2733 C CA . GLN A 1 337 ? -28.336 -7.986 1.328 1.0 93.53 ? 337 GLN A CA 1 O49373 UNP 337 Q ATOM 2734 C C . GLN A 1 337 ? -27.414 -9.201 1.520 1.0 93.53 ? 337 GLN A C 1 O49373 UNP 337 Q ATOM 2735 C CB . GLN A 1 337 ? -28.816 -7.843 -0.121 1.0 93.53 ? 337 GLN A CB 1 O49373 UNP 337 Q ATOM 2736 O O . GLN A 1 337 ? -27.829 -10.195 2.111 1.0 93.53 ? 337 GLN A O 1 O49373 UNP 337 Q ATOM 2737 C CG . GLN A 1 337 ? -29.633 -9.062 -0.565 1.0 93.53 ? 337 GLN A CG 1 O49373 UNP 337 Q ATOM 2738 C CD . GLN A 1 337 ? -30.105 -8.974 -2.011 1.0 93.53 ? 337 GLN A CD 1 O49373 UNP 337 Q ATOM 2739 N NE2 . GLN A 1 337 ? -30.795 -9.984 -2.491 1.0 93.53 ? 337 GLN A NE2 1 O49373 UNP 337 Q ATOM 2740 O OE1 . GLN A 1 337 ? -29.864 -8.025 -2.740 1.0 93.53 ? 337 GLN A OE1 1 O49373 UNP 337 Q ATOM 2741 N N . GLU A 1 338 ? -26.155 -9.107 1.083 1.0 93.75 ? 338 GLU A N 1 O49373 UNP 338 E ATOM 2742 C CA . GLU A 1 338 ? -25.155 -10.161 1.277 1.0 93.75 ? 338 GLU A CA 1 O49373 UNP 338 E ATOM 2743 C C . GLU A 1 338 ? -24.876 -10.442 2.762 1.0 93.75 ? 338 GLU A C 1 O49373 UNP 338 E ATOM 2744 C CB . GLU A 1 338 ? -23.861 -9.779 0.538 1.0 93.75 ? 338 GLU A CB 1 O49373 UNP 338 E ATOM 2745 O O . GLU A 1 338 ? -24.807 -11.607 3.163 1.0 93.75 ? 338 GLU A O 1 O49373 UNP 338 E ATOM 2746 C CG . GLU A 1 338 ? -22.784 -10.848 0.742 1.0 93.75 ? 338 GLU A CG 1 O49373 UNP 338 E ATOM 2747 C CD . GLU A 1 338 ? -21.521 -10.562 -0.059 1.0 93.75 ? 338 GLU A CD 1 O49373 UNP 338 E ATOM 2748 O OE1 . GLU A 1 338 ? -21.251 -11.340 -0.995 1.0 93.75 ? 338 GLU A OE1 1 O49373 UNP 338 E ATOM 2749 O OE2 . GLU A 1 338 ? -20.767 -9.618 0.275 1.0 93.75 ? 338 GLU A OE2 1 O49373 UNP 338 E ATOM 2750 N N . ILE A 1 339 ? -24.726 -9.397 3.580 1.0 90.39 ? 339 ILE A N 1 O49373 UNP 339 I ATOM 2751 C CA . ILE A 1 339 ? -24.485 -9.522 5.020 1.0 90.39 ? 339 ILE A CA 1 O49373 UNP 339 I ATOM 2752 C C . ILE A 1 339 ? -25.676 -10.202 5.691 1.0 90.39 ? 339 ILE A C 1 O49373 UNP 339 I ATOM 2753 C CB . ILE A 1 339 ? -24.150 -8.152 5.656 1.0 90.39 ? 339 ILE A CB 1 O49373 UNP 339 I ATOM 2754 O O . ILE A 1 339 ? -25.462 -11.162 6.424 1.0 90.39 ? 339 ILE A O 1 O49373 UNP 339 I ATOM 2755 C CG1 . ILE A 1 339 ? -22.736 -7.710 5.215 1.0 90.39 ? 339 ILE A CG1 1 O49373 UNP 339 I ATOM 2756 C CG2 . ILE A 1 339 ? -24.218 -8.202 7.198 1.0 90.39 ? 339 ILE A CG2 1 O49373 UNP 339 I ATOM 2757 C CD1 . ILE A 1 339 ? -22.382 -6.268 5.607 1.0 90.39 ? 339 ILE A CD1 1 O49373 UNP 339 I ATOM 2758 N N . ASN A 1 340 ? -26.909 -9.771 5.430 1.0 86.43 ? 340 ASN A N 1 O49373 UNP 340 N ATOM 2759 C CA . ASN A 1 340 ? -28.099 -10.341 6.066 1.0 86.43 ? 340 ASN A CA 1 O49373 UNP 340 N ATOM 2760 C C . ASN A 1 340 ? -28.245 -11.835 5.730 1.0 86.43 ? 340 ASN A C 1 O49373 UNP 340 N ATOM 2761 C CB . ASN A 1 340 ? -29.331 -9.513 5.661 1.0 86.43 ? 340 ASN A CB 1 O49373 UNP 340 N ATOM 2762 O O . ASN A 1 340 ? -28.366 -12.658 6.631 1.0 86.43 ? 340 ASN A O 1 O49373 UNP 340 N ATOM 2763 C CG . ASN A 1 340 ? -29.330 -8.102 6.233 1.0 86.43 ? 340 ASN A CG 1 O49373 UNP 340 N ATOM 2764 N ND2 . ASN A 1 340 ? -30.234 -7.263 5.780 1.0 86.43 ? 340 ASN A ND2 1 O49373 UNP 340 N ATOM 2765 O OD1 . ASN A 1 340 ? -28.542 -7.718 7.083 1.0 86.43 ? 340 ASN A OD1 1 O49373 UNP 340 N ATOM 2766 N N . ILE A 1 341 ? -28.084 -12.213 4.454 1.0 85.21 ? 341 ILE A N 1 O49373 UNP 341 I ATOM 2767 C CA . ILE A 1 341 ? -28.162 -13.618 4.013 1.0 85.21 ? 341 ILE A CA 1 O49373 UNP 341 I ATOM 2768 C C . ILE A 1 341 ? -27.103 -14.499 4.697 1.0 85.21 ? 341 ILE A C 1 O49373 UNP 341 I ATOM 2769 C CB . ILE A 1 341 ? -28.044 -13.688 2.469 1.0 85.21 ? 341 ILE A CB 1 O49373 UNP 341 I ATOM 2770 O O . ILE A 1 341 ? -27.392 -15.630 5.084 1.0 85.21 ? 341 ILE A O 1 O49373 UNP 341 I ATOM 2771 C CG1 . ILE A 1 341 ? -29.294 -13.062 1.808 1.0 85.21 ? 341 ILE A CG1 1 O49373 UNP 341 I ATOM 2772 C CG2 . ILE A 1 341 ? -27.866 -15.136 1.969 1.0 85.21 ? 341 ILE A CG2 1 O49373 UNP 341 I ATOM 2773 C CD1 . ILE A 1 341 ? -29.134 -12.797 0.304 1.0 85.21 ? 341 ILE A CD1 1 O49373 UNP 341 I ATOM 2774 N N . ASN A 1 342 ? -25.868 -14.006 4.839 1.0 78.39 ? 342 ASN A N 1 O49373 UNP 342 N ATOM 2775 C CA . ASN A 1 342 ? -24.751 -14.823 5.325 1.0 78.39 ? 342 ASN A CA 1 O49373 UNP 342 N ATOM 2776 C C . ASN A 1 342 ? -24.524 -14.747 6.843 1.0 78.39 ? 342 ASN A C 1 O49373 UNP 342 N ATOM 2777 C CB . ASN A 1 342 ? -23.482 -14.448 4.549 1.0 78.39 ? 342 ASN A CB 1 O49373 UNP 342 N ATOM 2778 O O . ASN A 1 342 ? -23.919 -15.662 7.403 1.0 78.39 ? 342 ASN A O 1 O49373 UNP 342 N ATOM 2779 C CG . ASN A 1 342 ? -23.533 -14.928 3.113 1.0 78.39 ? 342 ASN A CG 1 O49373 UNP 342 N ATOM 2780 N ND2 . ASN A 1 342 ? -23.623 -14.027 2.167 1.0 78.39 ? 342 ASN A ND2 1 O49373 UNP 342 N ATOM 2781 O OD1 . ASN A 1 342 ? -23.480 -16.115 2.836 1.0 78.39 ? 342 ASN A OD1 1 O49373 UNP 342 N ATOM 2782 N N . THR A 1 343 ? -24.975 -13.683 7.517 1.0 66.52 ? 343 THR A N 1 O49373 UNP 343 T ATOM 2783 C CA . THR A 1 343 ? -24.754 -13.480 8.962 1.0 66.52 ? 343 THR A CA 1 O49373 UNP 343 T ATOM 2784 C C . THR A 1 343 ? -25.965 -13.803 9.835 1.0 66.52 ? 343 THR A C 1 O49373 UNP 343 T ATOM 2785 C CB . THR A 1 343 ? -24.183 -12.098 9.318 1.0 66.52 ? 343 THR A CB 1 O49373 UNP 343 T ATOM 2786 O O . THR A 1 343 ? -25.781 -14.022 11.029 1.0 66.52 ? 343 THR A O 1 O49373 UNP 343 T ATOM 2787 C CG2 . THR A 1 343 ? -22.836 -11.810 8.657 1.0 66.52 ? 343 THR A CG2 1 O49373 UNP 343 T ATOM 2788 O OG1 . THR A 1 343 ? -25.052 -11.045 8.997 1.0 66.52 ? 343 THR A OG1 1 O49373 UNP 343 T ATOM 2789 N N . ASP A 1 344 ? -27.176 -13.964 9.292 1.0 53.01 ? 344 ASP A N 1 O49373 UNP 344 D ATOM 2790 C CA . ASP A 1 344 ? -28.299 -14.518 10.075 1.0 53.01 ? 344 ASP A CA 1 O49373 UNP 344 D ATOM 2791 C C . ASP A 1 344 ? -28.050 -15.977 10.510 1.0 53.01 ? 344 ASP A C 1 O49373 UNP 344 D ATOM 2792 C CB . ASP A 1 344 ? -29.621 -14.353 9.307 1.0 53.01 ? 344 ASP A CB 1 O49373 UNP 344 D ATOM 2793 O O . ASP A 1 344 ? -28.599 -16.451 11.504 1.0 53.01 ? 344 ASP A O 1 O49373 UNP 344 D ATOM 2794 C CG . ASP A 1 344 ? -30.173 -12.919 9.367 1.0 53.01 ? 344 ASP A CG 1 O49373 UNP 344 D ATOM 2795 O OD1 . ASP A 1 344 ? -29.753 -12.162 10.279 1.0 53.01 ? 344 ASP A OD1 1 O49373 UNP 344 D ATOM 2796 O OD2 . ASP A 1 344 ? -31.043 -12.605 8.527 1.0 53.01 ? 344 ASP A OD2 1 O49373 UNP 344 D ATOM 2797 N N . LEU A 1 345 ? -27.105 -16.664 9.863 1.0 44.15 ? 345 LEU A N 1 O49373 UNP 345 L ATOM 2798 C CA . LEU A 1 345 ? -26.615 -17.986 10.263 1.0 44.15 ? 345 LEU A CA 1 O49373 UNP 345 L ATOM 2799 C C . LEU A 1 345 ? -25.704 -17.962 11.520 1.0 44.15 ? 345 LEU A C 1 O49373 UNP 345 L ATOM 2800 C CB . LEU A 1 345 ? -25.918 -18.621 9.038 1.0 44.15 ? 345 LEU A CB 1 O49373 UNP 345 L ATOM 2801 O O . LEU A 1 345 ? -25.253 -19.018 11.961 1.0 44.15 ? 345 LEU A O 1 O49373 UNP 345 L ATOM 2802 C CG . LEU A 1 345 ? -26.861 -18.923 7.851 1.0 44.15 ? 345 LEU A CG 1 O49373 UNP 345 L ATOM 2803 C CD1 . LEU A 1 345 ? -26.044 -19.234 6.595 1.0 44.15 ? 345 LEU A CD1 1 O49373 UNP 345 L ATOM 2804 C CD2 . LEU A 1 345 ? -27.764 -20.126 8.137 1.0 44.15 ? 345 LEU A CD2 1 O49373 UNP 345 L ATOM 2805 N N . SER A 1 346 ? -25.401 -16.794 12.116 1.0 44.21 ? 346 SER A N 1 O49373 UNP 346 S ATOM 2806 C CA . SER A 1 346 ? -24.240 -16.606 13.007 1.0 44.21 ? 346 SER A CA 1 O49373 UNP 346 S ATOM 2807 C C . SER A 1 346 ? -24.519 -16.266 14.483 1.0 44.21 ? 346 SER A C 1 O49373 UNP 346 S ATOM 2808 C CB . SER A 1 346 ? -23.221 -15.643 12.374 1.0 44.21 ? 346 SER A CB 1 O49373 UNP 346 S ATOM 2809 O O . SER A 1 346 ? -23.729 -15.542 15.093 1.0 44.21 ? 346 SER A O 1 O49373 UNP 346 S ATOM 2810 O OG . SER A 1 346 ? -23.486 -14.289 12.676 1.0 44.21 ? 346 SER A OG 1 O49373 UNP 346 S ATOM 2811 N N . ARG A 1 347 ? -25.555 -16.819 15.130 1.0 45.86 ? 347 ARG A N 1 O49373 UNP 347 R ATOM 2812 C CA . ARG A 1 347 ? -25.544 -16.850 16.614 1.0 45.86 ? 347 ARG A CA 1 O49373 UNP 347 R ATOM 2813 C C . ARG A 1 347 ? -24.517 -17.847 17.189 1.0 45.86 ? 347 ARG A C 1 O49373 UNP 347 R ATOM 2814 C CB . ARG A 1 347 ? -26.963 -16.975 17.214 1.0 45.86 ? 347 ARG A CB 1 O49373 UNP 347 R ATOM 2815 O O . ARG A 1 347 ? -24.223 -17.757 18.376 1.0 45.86 ? 347 ARG A O 1 O49373 UNP 347 R ATOM 2816 C CG . ARG A 1 347 ? -27.495 -15.597 17.661 1.0 45.86 ? 347 ARG A CG 1 O49373 UNP 347 R ATOM 2817 C CD . ARG A 1 347 ? -28.878 -15.686 18.326 1.0 45.86 ? 347 ARG A CD 1 O49373 UNP 347 R ATOM 2818 N NE . ARG A 1 347 ? -29.217 -14.445 19.058 1.0 45.86 ? 347 ARG A NE 1 O49373 UNP 347 R ATOM 2819 N NH1 . ARG A 1 347 ? -31.357 -15.014 19.675 1.0 45.86 ? 347 ARG A NH1 1 O49373 UNP 347 R ATOM 2820 N NH2 . ARG A 1 347 ? -30.503 -13.068 20.348 1.0 45.86 ? 347 ARG A NH2 1 O49373 UNP 347 R ATOM 2821 C CZ . ARG A 1 347 ? -30.352 -14.183 19.688 1.0 45.86 ? 347 ARG A CZ 1 O49373 UNP 347 R ATOM 2822 N N . THR A 1 348 ? -23.935 -18.746 16.380 1.0 45.04 ? 348 THR A N 1 O49373 UNP 348 T ATOM 2823 C CA . THR A 1 348 ? -23.041 -19.825 16.870 1.0 45.04 ? 348 THR A CA 1 O49373 UNP 348 T ATOM 2824 C C . THR A 1 348 ? -21.812 -20.177 15.998 1.0 45.04 ? 348 THR A C 1 O49373 UNP 348 T ATOM 2825 C CB . THR A 1 348 ? -23.862 -21.107 17.115 1.0 45.04 ? 348 THR A CB 1 O49373 UNP 348 T ATOM 2826 O O . THR A 1 348 ? -21.023 -21.022 16.413 1.0 45.04 ? 348 THR A O 1 O49373 UNP 348 T ATOM 2827 C CG2 . THR A 1 348 ? -24.888 -20.965 18.242 1.0 45.04 ? 348 THR A CG2 1 O49373 UNP 348 T ATOM 2828 O OG1 . THR A 1 348 ? -24.583 -21.429 15.947 1.0 45.04 ? 348 THR A OG1 1 O49373 UNP 348 T ATOM 2829 N N . GLY A 1 349 ? -21.600 -19.571 14.818 1.0 48.49 ? 349 GLY A N 1 O49373 UNP 349 G ATOM 2830 C CA . GLY A 1 349 ? -20.534 -19.969 13.867 1.0 48.49 ? 349 GLY A CA 1 O49373 UNP 349 G ATOM 2831 C C . GLY A 1 349 ? -19.187 -19.224 13.985 1.0 48.49 ? 349 GLY A C 1 O49373 UNP 349 G ATOM 2832 O O . GLY A 1 349 ? -19.137 -18.082 14.439 1.0 48.49 ? 349 GLY A O 1 O49373 UNP 349 G ATOM 2833 N N . ASN A 1 350 ? -18.099 -19.859 13.522 1.0 58.48 ? 350 ASN A N 1 O49373 UNP 350 N ATOM 2834 C CA . ASN A 1 350 ? -16.735 -19.305 13.452 1.0 58.48 ? 350 ASN A CA 1 O49373 UNP 350 N ATOM 2835 C C . ASN A 1 350 ? -16.677 -18.065 12.530 1.0 58.48 ? 350 ASN A C 1 O49373 UNP 350 N ATOM 2836 C CB . ASN A 1 350 ? -15.802 -20.439 12.968 1.0 58.48 ? 350 ASN A CB 1 O49373 UNP 350 N ATOM 2837 O O . ASN A 1 350 ? -17.087 -18.130 11.371 1.0 58.48 ? 350 ASN A O 1 O49373 UNP 350 N ATOM 2838 C CG . ASN A 1 350 ? -14.319 -20.102 12.948 1.0 58.48 ? 350 ASN A CG 1 O49373 UNP 350 N ATOM 2839 N ND2 . ASN A 1 350 ? -13.501 -21.032 12.513 1.0 58.48 ? 350 ASN A ND2 1 O49373 UNP 350 N ATOM 2840 O OD1 . ASN A 1 350 ? -13.876 -19.022 13.306 1.0 58.48 ? 350 ASN A OD1 1 O49373 UNP 350 N ATOM 2841 N N . SER A 1 351 ? -16.152 -16.936 13.021 1.0 64.68 ? 351 SER A N 1 O49373 UNP 351 S ATOM 2842 C CA . SER A 1 351 ? -16.135 -15.651 12.300 1.0 64.68 ? 351 SER A CA 1 O49373 UNP 351 S ATOM 2843 C C . SER A 1 351 ? -15.439 -15.725 10.937 1.0 64.68 ? 351 SER A C 1 O49373 UNP 351 S ATOM 2844 C CB . SER A 1 351 ? -15.459 -14.571 13.157 1.0 64.68 ? 351 SER A CB 1 O49373 UNP 351 S ATOM 2845 O O . SER A 1 351 ? -15.892 -15.084 9.990 1.0 64.68 ? 351 SER A O 1 O49373 UNP 351 S ATOM 2846 O OG . SER A 1 351 ? -14.165 -14.988 13.555 1.0 64.68 ? 351 SER A OG 1 O49373 UNP 351 S ATOM 2847 N N . GLN A 1 352 ? -14.384 -16.536 10.808 1.0 62.83 ? 352 GLN A N 1 O49373 UNP 352 Q ATOM 2848 C CA . GLN A 1 352 ? -13.618 -16.662 9.565 1.0 62.83 ? 352 GLN A CA 1 O49373 UNP 352 Q ATOM 2849 C C . GLN A 1 352 ? -14.452 -17.254 8.416 1.0 62.83 ? 352 GLN A C 1 O49373 UNP 352 Q ATOM 2850 C CB . GLN A 1 352 ? -12.355 -17.495 9.843 1.0 62.83 ? 352 GLN A CB 1 O49373 UNP 352 Q ATOM 2851 O O . GLN A 1 352 ? -14.463 -16.698 7.320 1.0 62.83 ? 352 GLN A O 1 O49373 UNP 352 Q ATOM 2852 C CG . GLN A 1 352 ? -11.392 -17.547 8.645 1.0 62.83 ? 352 GLN A CG 1 O49373 UNP 352 Q ATOM 2853 C CD . GLN A 1 352 ? -10.873 -16.171 8.232 1.0 62.83 ? 352 GLN A CD 1 O49373 UNP 352 Q ATOM 2854 N NE2 . GLN A 1 352 ? -10.943 -15.825 6.964 1.0 62.83 ? 352 GLN A NE2 1 O49373 UNP 352 Q ATOM 2855 O OE1 . GLN A 1 352 ? -10.406 -15.385 9.044 1.0 62.83 ? 352 GLN A OE1 1 O49373 UNP 352 Q ATOM 2856 N N . GLU A 1 353 ? -15.205 -18.329 8.672 1.0 65.27 ? 353 GLU A N 1 O49373 UNP 353 E ATOM 2857 C CA . GLU A 1 353 ? -16.027 -18.997 7.648 1.0 65.27 ? 353 GLU A CA 1 O49373 UNP 353 E ATOM 2858 C C . GLU A 1 353 ? -17.141 -18.086 7.118 1.0 65.27 ? 353 GLU A C 1 O49373 UNP 353 E ATOM 2859 C CB . GLU A 1 353 ? -16.671 -20.261 8.233 1.0 65.27 ? 353 GLU A CB 1 O49373 UNP 353 E ATOM 2860 O O . GLU A 1 353 ? -17.505 -18.153 5.944 1.0 65.27 ? 353 GLU A O 1 O49373 UNP 353 E ATOM 2861 C CG . GLU A 1 353 ? -15.656 -21.380 8.502 1.0 65.27 ? 353 GLU A CG 1 O49373 UNP 353 E ATOM 2862 C CD . GLU A 1 353 ? -16.293 -22.616 9.155 1.0 65.27 ? 353 GLU A CD 1 O49373 UNP 353 E ATOM 2863 O OE1 . GLU A 1 353 ? -15.504 -23.470 9.618 1.0 65.27 ? 353 GLU A OE1 1 O49373 UNP 353 E ATOM 2864 O OE2 . GLU A 1 353 ? -17.541 -22.679 9.240 1.0 65.27 ? 353 GLU A OE2 1 O49373 UNP 353 E ATOM 2865 N N . ASN A 1 354 ? -17.666 -17.203 7.970 1.0 73.31 ? 354 ASN A N 1 O49373 UNP 354 N ATOM 2866 C CA . ASN A 1 354 ? -18.688 -16.236 7.574 1.0 73.31 ? 354 ASN A CA 1 O49373 UNP 354 N ATOM 2867 C C . ASN A 1 354 ? -18.101 -15.146 6.673 1.0 73.31 ? 354 ASN A C 1 O49373 UNP 354 N ATOM 2868 C CB . ASN A 1 354 ? -19.331 -15.646 8.838 1.0 73.31 ? 354 ASN A CB 1 O49373 UNP 354 N ATOM 2869 O O . ASN A 1 354 ? -18.706 -14.771 5.672 1.0 73.31 ? 354 ASN A O 1 O49373 UNP 354 N ATOM 2870 C CG . ASN A 1 354 ? -20.093 -16.685 9.641 1.0 73.31 ? 354 ASN A CG 1 O49373 UNP 354 N ATOM 2871 N ND2 . ASN A 1 354 ? -20.246 -16.470 10.926 1.0 73.31 ? 354 ASN A ND2 1 O49373 UNP 354 N ATOM 2872 O OD1 . ASN A 1 354 ? -20.558 -17.695 9.138 1.0 73.31 ? 354 ASN A OD1 1 O49373 UNP 354 N ATOM 2873 N N . VAL A 1 355 ? -16.900 -14.665 6.999 1.0 80.89 ? 355 VAL A N 1 O49373 UNP 355 V ATOM 2874 C CA . VAL A 1 355 ? -16.197 -13.619 6.244 1.0 80.89 ? 355 VAL A CA 1 O49373 UNP 355 V ATOM 2875 C C . VAL A 1 355 ? -15.808 -14.096 4.839 1.0 80.89 ? 355 VAL A C 1 O49373 UNP 355 V ATOM 2876 C CB . VAL A 1 355 ? -14.975 -13.162 7.065 1.0 80.89 ? 355 VAL A CB 1 O49373 UNP 355 V ATOM 2877 O O . VAL A 1 355 ? -15.828 -13.305 3.886 1.0 80.89 ? 355 VAL A O 1 O49373 UNP 355 V ATOM 2878 C CG1 . VAL A 1 355 ? -14.042 -12.225 6.304 1.0 80.89 ? 355 VAL A CG1 1 O49373 UNP 355 V ATOM 2879 C CG2 . VAL A 1 355 ? -15.426 -12.381 8.307 1.0 80.89 ? 355 VAL A CG2 1 O49373 UNP 355 V ATOM 2880 N N . ASP A 1 356 ? -15.501 -15.383 4.679 1.0 82.94 ? 356 ASP A N 1 O49373 UNP 356 D ATOM 2881 C CA . ASP A 1 356 ? -15.123 -15.974 3.392 1.0 82.94 ? 356 ASP A CA 1 O49373 UNP 356 D ATOM 2882 C C . ASP A 1 356 ? -16.295 -16.042 2.396 1.0 82.94 ? 356 ASP A C 1 O49373 UNP 356 D ATOM 2883 C CB . ASP A 1 356 ? -14.469 -17.346 3.631 1.0 82.94 ? 356 ASP A CB 1 O49373 UNP 356 D ATOM 2884 O O . ASP A 1 356 ? -16.072 -15.917 1.191 1.0 82.94 ? 356 ASP A O 1 O49373 UNP 356 D ATOM 2885 C CG . ASP A 1 356 ? -13.083 -17.238 4.292 1.0 82.94 ? 356 ASP A CG 1 O49373 UNP 356 D ATOM 2886 O OD1 . ASP A 1 356 ? -12.445 -16.160 4.189 1.0 82.94 ? 356 ASP A OD1 1 O49373 UNP 356 D ATOM 2887 O OD2 . ASP A 1 356 ? -12.626 -18.240 4.880 1.0 82.94 ? 356 ASP A OD2 1 O49373 UNP 356 D ATOM 2888 N N . LYS A 1 357 ? -17.543 -16.117 2.883 1.0 87.21 ? 357 LYS A N 1 O49373 UNP 357 K ATOM 2889 C CA . LYS A 1 357 ? -18.767 -16.125 2.055 1.0 87.21 ? 357 LYS A CA 1 O49373 UNP 357 K ATOM 2890 C C . LYS A 1 357 ? -19.168 -14.752 1.503 1.0 87.21 ? 357 LYS A C 1 O49373 UNP 357 K ATOM 2891 C CB . LYS A 1 357 ? -19.933 -16.721 2.859 1.0 87.21 ? 357 LYS A CB 1 O49373 UNP 357 K ATOM 2892 O O . LYS A 1 357 ? -20.015 -14.680 0.620 1.0 87.21 ? 357 LYS A O 1 O49373 UNP 357 K ATOM 2893 C CG . LYS A 1 357 ? -19.718 -18.201 3.202 1.0 87.21 ? 357 LYS A CG 1 O49373 UNP 357 K ATOM 2894 C CD . LYS A 1 357 ? -20.835 -18.694 4.126 1.0 87.21 ? 357 LYS A CD 1 O49373 UNP 357 K ATOM 2895 C CE . LYS A 1 357 ? -20.538 -20.123 4.586 1.0 87.21 ? 357 LYS A CE 1 O49373 UNP 357 K ATOM 2896 N NZ . LYS A 1 357 ? -21.507 -20.561 5.618 1.0 87.21 ? 357 LYS A NZ 1 O49373 UNP 357 K ATOM 2897 N N . LEU A 1 358 ? -18.566 -13.667 1.997 1.0 94.17 ? 358 LEU A N 1 O49373 UNP 358 L ATOM 2898 C CA . LEU A 1 358 ? -18.871 -12.294 1.571 1.0 94.17 ? 358 LEU A CA 1 O49373 UNP 358 L ATOM 2899 C C . LEU A 1 358 ? -18.126 -11.958 0.267 1.0 94.17 ? 358 LEU A C 1 O49373 UNP 358 L ATOM 2900 C CB . LEU A 1 358 ? -18.560 -11.308 2.711 1.0 94.17 ? 358 LEU A CB 1 O49373 UNP 358 L ATOM 2901 O O . LEU A 1 358 ? -17.037 -11.366 0.288 1.0 94.17 ? 358 LEU A O 1 O49373 UNP 358 L ATOM 2902 C CG . LEU A 1 358 ? -19.240 -11.617 4.054 1.0 94.17 ? 358 LEU A CG 1 O49373 UNP 358 L ATOM 2903 C CD1 . LEU A 1 358 ? -18.729 -10.647 5.113 1.0 94.17 ? 358 LEU A CD1 1 O49373 UNP 358 L ATOM 2904 C CD2 . LEU A 1 358 ? -20.762 -11.495 3.986 1.0 94.17 ? 358 LEU A CD2 1 O49373 UNP 358 L ATOM 2905 N N . VAL A 1 359 ? -18.663 -12.427 -0.858 1.0 95.51 ? 359 VAL A N 1 O49373 UNP 359 V ATOM 2906 C CA . VAL A 1 359 ? -18.076 -12.332 -2.201 1.0 95.51 ? 359 VAL A CA 1 O49373 UNP 359 V ATOM 2907 C C . VAL A 1 359 ? -18.210 -10.921 -2.775 1.0 95.51 ? 359 VAL A C 1 O49373 UNP 359 V ATOM 2908 C CB . VAL A 1 359 ? -18.727 -13.372 -3.139 1.0 95.51 ? 359 VAL A CB 1 O49373 UNP 359 V ATOM 2909 O O . VAL A 1 359 ? -17.230 -10.361 -3.269 1.0 95.51 ? 359 VAL A O 1 O49373 UNP 359 V ATOM 2910 C CG1 . VAL A 1 359 ? -18.238 -13.205 -4.580 1.0 95.51 ? 359 VAL A CG1 1 O49373 UNP 359 V ATOM 2911 C CG2 . VAL A 1 359 ? -18.402 -14.804 -2.696 1.0 95.51 ? 359 VAL A CG2 1 O49373 UNP 359 V ATOM 2912 N N . TYR A 1 360 ? -19.382 -10.304 -2.669 1.0 97.74 ? 360 TYR A N 1 O49373 UNP 360 Y ATOM 2913 C CA . TYR A 1 360 ? -19.643 -8.954 -3.155 1.0 97.74 ? 360 TYR A CA 1 O49373 UNP 360 Y ATOM 2914 C C . TYR A 1 360 ? -18.871 -7.907 -2.345 1.0 97.74 ? 360 TYR A C 1 O49373 UNP 360 Y ATOM 2915 C CB . TYR A 1 360 ? -21.152 -8.691 -3.165 1.0 97.74 ? 360 TYR A CB 1 O49373 UNP 360 Y ATOM 2916 O O . TYR A 1 360 ? -18.215 -7.044 -2.931 1.0 97.74 ? 360 TYR A O 1 O49373 UNP 360 Y ATOM 2917 C CG . TYR A 1 360 ? -21.512 -7.453 -3.956 1.0 97.74 ? 360 TYR A CG 1 O49373 UNP 360 Y ATOM 2918 C CD1 . TYR A 1 360 ? -21.747 -6.238 -3.292 1.0 97.74 ? 360 TYR A CD1 1 O49373 UNP 360 Y ATOM 2919 C CD2 . TYR A 1 360 ? -21.562 -7.509 -5.362 1.0 97.74 ? 360 TYR A CD2 1 O49373 UNP 360 Y ATOM 2920 C CE1 . TYR A 1 360 ? -22.010 -5.072 -4.033 1.0 97.74 ? 360 TYR A CE1 1 O49373 UNP 360 Y ATOM 2921 C CE2 . TYR A 1 360 ? -21.821 -6.343 -6.107 1.0 97.74 ? 360 TYR A CE2 1 O49373 UNP 360 Y ATOM 2922 O OH . TYR A 1 360 ? -22.252 -3.977 -6.152 1.0 97.74 ? 360 TYR A OH 1 O49373 UNP 360 Y ATOM 2923 C CZ . TYR A 1 360 ? -22.028 -5.115 -5.443 1.0 97.74 ? 360 TYR A CZ 1 O49373 UNP 360 Y ATOM 2924 N N . LEU A 1 361 ? -18.830 -8.030 -1.013 1.0 97.95 ? 361 LEU A N 1 O49373 UNP 361 L ATOM 2925 C CA . LEU A 1 361 ? -17.974 -7.200 -0.160 1.0 97.95 ? 361 LEU A CA 1 O49373 UNP 361 L ATOM 2926 C C . LEU A 1 361 ? -16.488 -7.369 -0.508 1.0 97.95 ? 361 LEU A C 1 O49373 UNP 361 L ATOM 2927 C CB . LEU A 1 361 ? -18.231 -7.557 1.313 1.0 97.95 ? 361 LEU A CB 1 O49373 UNP 361 L ATOM 2928 O O . LEU A 1 361 ? -15.747 -6.386 -0.539 1.0 97.95 ? 361 LEU A O 1 O49373 UNP 361 L ATOM 2929 C CG . LEU A 1 361 ? -17.360 -6.784 2.322 1.0 97.95 ? 361 LEU A CG 1 O49373 UNP 361 L ATOM 2930 C CD1 . LEU A 1 361 ? -17.561 -5.275 2.242 1.0 97.95 ? 361 LEU A CD1 1 O49373 UNP 361 L ATOM 2931 C CD2 . LEU A 1 361 ? -17.677 -7.240 3.744 1.0 97.95 ? 361 LEU A CD2 1 O49373 UNP 361 L ATOM 2932 N N . HIS A 1 362 ? -16.038 -8.597 -0.801 1.0 97.78 ? 362 HIS A N 1 O49373 UNP 362 H ATOM 2933 C CA . HIS A 1 362 ? -14.671 -8.829 -1.281 1.0 97.78 ? 362 HIS A CA 1 O49373 UNP 362 H ATOM 2934 C C . HIS A 1 362 ? -14.405 -8.051 -2.573 1.0 97.78 ? 362 HIS A C 1 O49373 UNP 362 H ATOM 2935 C CB . HIS A 1 362 ? -14.423 -10.326 -1.515 1.0 97.78 ? 362 HIS A CB 1 O49373 UNP 362 H ATOM 2936 O O . HIS A 1 362 ? -13.400 -7.347 -2.668 1.0 97.78 ? 362 HIS A O 1 O49373 UNP 362 H ATOM 2937 C CG . HIS A 1 362 ? -12.982 -10.677 -1.777 1.0 97.78 ? 362 HIS A CG 1 O49373 UNP 362 H ATOM 2938 C CD2 . HIS A 1 362 ? -12.277 -10.461 -2.933 1.0 97.78 ? 362 HIS A CD2 1 O49373 UNP 362 H ATOM 2939 N ND1 . HIS A 1 362 ? -12.156 -11.377 -0.927 1.0 97.78 ? 362 HIS A ND1 1 O49373 UNP 362 H ATOM 2940 C CE1 . HIS A 1 362 ? -10.989 -11.581 -1.555 1.0 97.78 ? 362 HIS A CE1 1 O49373 UNP 362 H ATOM 2941 N NE2 . HIS A 1 362 ? -11.006 -11.032 -2.775 1.0 97.78 ? 362 HIS A NE2 1 O49373 UNP 362 H ATOM 2942 N N . GLY A 1 363 ? -15.317 -8.152 -3.542 1.0 98.18 ? 363 GLY A N 1 O49373 UNP 363 G ATOM 2943 C CA . GLY A 1 363 ? -15.231 -7.426 -4.804 1.0 98.18 ? 363 GLY A CA 1 O49373 UNP 363 G ATOM 2944 C C . GLY A 1 363 ? -15.213 -5.912 -4.615 1.0 98.18 ? 363 GLY A C 1 O49373 UNP 363 G ATOM 2945 O O . GLY A 1 363 ? -14.396 -5.229 -5.225 1.0 98.18 ? 363 GLY A O 1 O49373 UNP 363 G ATOM 2946 N N . ALA A 1 364 ? -16.033 -5.381 -3.709 1.0 98.71 ? 364 ALA A N 1 O49373 UNP 364 A ATOM 2947 C CA . ALA A 1 364 ? -16.076 -3.954 -3.407 1.0 98.71 ? 364 ALA A CA 1 O49373 UNP 364 A ATOM 2948 C C . ALA A 1 364 ? -14.772 -3.448 -2.759 1.0 98.71 ? 364 ALA A C 1 O49373 UNP 364 A ATOM 2949 C CB . ALA A 1 364 ? -17.315 -3.690 -2.544 1.0 98.71 ? 364 ALA A CB 1 O49373 UNP 364 A ATOM 2950 O O . ALA A 1 364 ? -14.280 -2.380 -3.125 1.0 98.71 ? 364 ALA A O 1 O49373 UNP 364 A ATOM 2951 N N . LEU A 1 365 ? -14.158 -4.228 -1.862 1.0 98.68 ? 365 LEU A N 1 O49373 UNP 365 L ATOM 2952 C CA . LEU A 1 365 ? -12.838 -3.917 -1.295 1.0 98.68 ? 365 LEU A CA 1 O49373 UNP 365 L ATOM 2953 C C . LEU A 1 365 ? -11.728 -3.968 -2.357 1.0 98.68 ? 365 LEU A C 1 O49373 UNP 365 L ATOM 2954 C CB . LEU A 1 365 ? -12.530 -4.899 -0.149 1.0 98.68 ? 365 LEU A CB 1 O49373 UNP 365 L ATOM 2955 O O . LEU A 1 365 ? -10.882 -3.074 -2.415 1.0 98.68 ? 365 LEU A O 1 O49373 UNP 365 L ATOM 2956 C CG . LEU A 1 365 ? -13.310 -4.628 1.150 1.0 98.68 ? 365 LEU A CG 1 O49373 UNP 365 L ATOM 2957 C CD1 . LEU A 1 365 ? -13.157 -5.829 2.086 1.0 98.68 ? 365 LEU A CD1 1 O49373 UNP 365 L ATOM 2958 C CD2 . LEU A 1 365 ? -12.779 -3.392 1.878 1.0 98.68 ? 365 LEU A CD2 1 O49373 UNP 365 L ATOM 2959 N N . CYS A 1 366 ? -11.730 -4.987 -3.223 1.0 98.55 ? 366 CYS A N 1 O49373 UNP 366 C ATOM 2960 C CA . CYS A 1 366 ? -10.796 -5.079 -4.347 1.0 98.55 ? 366 CYS A CA 1 O49373 UNP 366 C ATOM 2961 C C . CYS A 1 366 ? -10.946 -3.897 -5.308 1.0 98.55 ? 366 CYS A C 1 O49373 UNP 366 C ATOM 2962 C CB . CYS A 1 366 ? -11.014 -6.407 -5.079 1.0 98.55 ? 366 CYS A CB 1 O49373 UNP 366 C ATOM 2963 O O . CYS A 1 366 ? -9.946 -3.305 -5.714 1.0 98.55 ? 366 CYS A O 1 O49373 UNP 366 C ATOM 2964 S SG . CYS A 1 366 ? -10.226 -7.753 -4.156 1.0 98.55 ? 366 CYS A SG 1 O49373 UNP 366 C ATOM 2965 N N . GLU A 1 367 ? -12.179 -3.503 -5.616 1.0 98.70 ? 367 GLU A N 1 O49373 UNP 367 E ATOM 2966 C CA . GLU A 1 367 ? -12.471 -2.364 -6.479 1.0 98.70 ? 367 GLU A CA 1 O49373 UNP 367 E ATOM 2967 C C . GLU A 1 367 ? -12.024 -1.039 -5.855 1.0 98.70 ? 367 GLU A C 1 O49373 UNP 367 E ATOM 2968 C CB . GLU A 1 367 ? -13.976 -2.358 -6.791 1.0 98.70 ? 367 GLU A CB 1 O49373 UNP 367 E ATOM 2969 O O . GLU A 1 367 ? -11.424 -0.202 -6.536 1.0 98.70 ? 367 GLU A O 1 O49373 UNP 367 E ATOM 2970 C CG . GLU A 1 367 ? -14.379 -1.311 -7.830 1.0 98.70 ? 367 GLU A CG 1 O49373 UNP 367 E ATOM 2971 C CD . GLU A 1 367 ? -13.874 -1.584 -9.246 1.0 98.70 ? 367 GLU A CD 1 O49373 UNP 367 E ATOM 2972 O OE1 . GLU A 1 367 ? -14.301 -0.854 -10.168 1.0 98.70 ? 367 GLU A OE1 1 O49373 UNP 367 E ATOM 2973 O OE2 . GLU A 1 367 ? -12.975 -2.428 -9.450 1.0 98.70 ? 367 GLU A OE2 1 O49373 UNP 367 E ATOM 2974 N N . ALA A 1 368 ? -12.233 -0.873 -4.546 1.0 98.79 ? 368 ALA A N 1 O49373 UNP 368 A ATOM 2975 C CA . ALA A 1 368 ? -11.769 0.299 -3.816 1.0 98.79 ? 368 ALA A CA 1 O49373 UNP 368 A ATOM 2976 C C . ALA A 1 368 ? -10.244 0.398 -3.865 1.0 98.79 ? 368 ALA A C 1 O49373 UNP 368 A ATOM 2977 C CB . ALA A 1 368 ? -12.297 0.252 -2.378 1.0 98.79 ? 368 ALA A CB 1 O49373 UNP 368 A ATOM 2978 O O . ALA A 1 368 ? -9.708 1.447 -4.210 1.0 98.79 ? 368 ALA A O 1 O49373 UNP 368 A ATOM 2979 N N . MET A 1 369 ? -9.537 -0.709 -3.627 1.0 98.62 ? 369 MET A N 1 O49373 UNP 369 M ATOM 2980 C CA . MET A 1 369 ? -8.077 -0.764 -3.721 1.0 98.62 ? 369 MET A CA 1 O49373 UNP 369 M ATOM 2981 C C . MET A 1 369 ? -7.543 -0.706 -5.157 1.0 98.62 ? 369 MET A C 1 O49373 UNP 369 M ATOM 2982 C CB . MET A 1 369 ? -7.569 -2.040 -3.052 1.0 98.62 ? 369 MET A CB 1 O49373 UNP 369 M ATOM 2983 O O . MET A 1 369 ? -6.361 -0.419 -5.335 1.0 98.62 ? 369 MET A O 1 O49373 UNP 369 M ATOM 2984 C CG . MET A 1 369 ? -7.685 -2.003 -1.529 1.0 98.62 ? 369 MET A CG 1 O49373 UNP 369 M ATOM 2985 S SD . MET A 1 369 ? -6.922 -3.452 -0.756 1.0 98.62 ? 369 MET A SD 1 O49373 UNP 369 M ATOM 2986 C CE . MET A 1 369 ? -8.171 -4.695 -1.180 1.0 98.62 ? 369 MET A CE 1 O49373 UNP 369 M ATOM 2987 N N . ARG A 1 370 ? -8.352 -0.993 -6.185 1.0 98.37 ? 370 ARG A N 1 O49373 UNP 370 R ATOM 2988 C CA . ARG A 1 370 ? -7.974 -0.789 -7.592 1.0 98.37 ? 370 ARG A CA 1 O49373 UNP 370 R ATOM 2989 C C . ARG A 1 370 ? -7.934 0.699 -7.906 1.0 98.37 ? 370 ARG A C 1 O49373 UNP 370 R ATOM 2990 C CB . ARG A 1 370 ? -8.954 -1.537 -8.510 1.0 98.37 ? 370 ARG A CB 1 O49373 UNP 370 R ATOM 2991 O O . ARG A 1 370 ? -6.958 1.172 -8.481 1.0 98.37 ? 370 ARG A O 1 O49373 UNP 370 R ATOM 2992 C CG . ARG A 1 370 ? -8.614 -1.409 -10.006 1.0 98.37 ? 370 ARG A CG 1 O49373 UNP 370 R ATOM 2993 C CD . ARG A 1 370 ? -9.725 -1.966 -10.909 1.0 98.37 ? 370 ARG A CD 1 O49373 UNP 370 R ATOM 2994 N NE . ARG A 1 370 ? -10.962 -1.170 -10.842 1.0 98.37 ? 370 ARG A NE 1 O49373 UNP 370 R ATOM 2995 N NH1 . ARG A 1 370 ? -10.450 0.389 -12.424 1.0 98.37 ? 370 ARG A NH1 1 O49373 UNP 370 R ATOM 2996 N NH2 . ARG A 1 370 ? -12.365 0.555 -11.407 1.0 98.37 ? 370 ARG A NH2 1 O49373 UNP 370 R ATOM 2997 C CZ . ARG A 1 370 ? -11.254 -0.093 -11.542 1.0 98.37 ? 370 ARG A CZ 1 O49373 UNP 370 R ATOM 2998 N N . LEU A 1 371 ? -8.970 1.437 -7.507 1.0 98.30 ? 371 LEU A N 1 O49373 UNP 371 L ATOM 2999 C CA . LEU A 1 371 ? -9.035 2.886 -7.691 1.0 98.30 ? 371 LEU A CA 1 O49373 UNP 371 L ATOM 3000 C C . LEU A 1 371 ? -8.113 3.631 -6.713 1.0 98.30 ? 371 LEU A C 1 O49373 UNP 371 L ATOM 3001 C CB . LEU A 1 371 ? -10.494 3.350 -7.545 1.0 98.30 ? 371 LEU A CB 1 O49373 UNP 371 L ATOM 3002 O O . LEU A 1 371 ? -7.479 4.612 -7.084 1.0 98.30 ? 371 LEU A O 1 O49373 UNP 371 L ATOM 3003 C CG . LEU A 1 371 ? -11.441 2.885 -8.666 1.0 98.30 ? 371 LEU A CG 1 O49373 UNP 371 L ATOM 3004 C CD1 . LEU A 1 371 ? -12.854 3.367 -8.350 1.0 98.30 ? 371 LEU A CD1 1 O49373 UNP 371 L ATOM 3005 C CD2 . LEU A 1 371 ? -11.040 3.455 -10.031 1.0 98.30 ? 371 LEU A CD2 1 O49373 UNP 371 L ATOM 3006 N N . TYR A 1 372 ? -7.985 3.180 -5.475 1.0 98.29 ? 372 TYR A N 1 O49373 UNP 372 Y ATOM 3007 C CA . TYR A 1 372 ? -7.174 3.832 -4.449 1.0 98.29 ? 372 TYR A CA 1 O49373 UNP 372 Y ATOM 3008 C C . TYR A 1 372 ? -6.255 2.809 -3.783 1.0 98.29 ? 372 TYR A C 1 O49373 UNP 372 Y ATOM 3009 C CB . TYR A 1 372 ? -8.078 4.583 -3.471 1.0 98.29 ? 372 TYR A CB 1 O49373 UNP 372 Y ATOM 3010 O O . TYR A 1 372 ? -6.480 2.407 -2.640 1.0 98.29 ? 372 TYR A O 1 O49373 UNP 372 Y ATOM 3011 C CG . TYR A 1 372 ? -8.876 5.683 -4.140 1.0 98.29 ? 372 TYR A CG 1 O49373 UNP 372 Y ATOM 3012 C CD1 . TYR A 1 372 ? -8.348 6.984 -4.250 1.0 98.29 ? 372 TYR A CD1 1 O49373 UNP 372 Y ATOM 3013 C CD2 . TYR A 1 372 ? -10.127 5.383 -4.700 1.0 98.29 ? 372 TYR A CD2 1 O49373 UNP 372 Y ATOM 3014 C CE1 . TYR A 1 372 ? -9.083 7.992 -4.901 1.0 98.29 ? 372 TYR A CE1 1 O49373 UNP 372 Y ATOM 3015 C CE2 . TYR A 1 372 ? -10.842 6.372 -5.396 1.0 98.29 ? 372 TYR A CE2 1 O49373 UNP 372 Y ATOM 3016 O OH . TYR A 1 372 ? -11.038 8.644 -6.127 1.0 98.29 ? 372 TYR A OH 1 O49373 UNP 372 Y ATOM 3017 C CZ . TYR A 1 372 ? -10.336 7.686 -5.470 1.0 98.29 ? 372 TYR A CZ 1 O49373 UNP 372 Y ATOM 3018 N N . PRO A 1 373 ? -5.216 2.343 -4.501 1.0 98.26 ? 373 PRO A N 1 O49373 UNP 373 P ATOM 3019 C CA . PRO A 1 373 ? -4.249 1.420 -3.930 1.0 98.26 ? 373 PRO A CA 1 O49373 UNP 373 P ATOM 3020 C C . PRO A 1 373 ? -3.510 2.117 -2.782 1.0 98.26 ? 373 PRO A C 1 O49373 UNP 373 P ATOM 3021 C CB . PRO A 1 373 ? -3.315 1.033 -5.079 1.0 98.26 ? 373 PRO A CB 1 O49373 UNP 373 P ATOM 3022 O O . PRO A 1 373 ? -2.968 3.205 -2.999 1.0 98.26 ? 373 PRO A O 1 O49373 UNP 373 P ATOM 3023 C CG . PRO A 1 373 ? -3.399 2.226 -6.029 1.0 98.26 ? 373 PRO A CG 1 O49373 UNP 373 P ATOM 3024 C CD . PRO A 1 373 ? -4.830 2.721 -5.854 1.0 98.26 ? 373 PRO A CD 1 O49373 UNP 373 P ATOM 3025 N N . PRO A 1 374 ? -3.436 1.511 -1.580 1.0 98.24 ? 374 PRO A N 1 O49373 UNP 374 P ATOM 3026 C CA . PRO A 1 374 ? -2.804 2.168 -0.441 1.0 98.24 ? 374 PRO A CA 1 O49373 UNP 374 P ATOM 3027 C C . PRO A 1 374 ? -1.349 2.561 -0.688 1.0 98.24 ? 374 PRO A C 1 O49373 UNP 374 P ATOM 3028 C CB . PRO A 1 374 ? -2.928 1.185 0.717 1.0 98.24 ? 374 PRO A CB 1 O49373 UNP 374 P ATOM 3029 O O . PRO A 1 374 ? -0.926 3.630 -0.272 1.0 98.24 ? 374 PRO A O 1 O49373 UNP 374 P ATOM 3030 C CG . PRO A 1 374 ? -4.190 0.399 0.381 1.0 98.24 ? 374 PRO A CG 1 O49373 UNP 374 P ATOM 3031 C CD . PRO A 1 374 ? -4.152 0.316 -1.141 1.0 98.24 ? 374 PRO A CD 1 O49373 UNP 374 P ATOM 3032 N N . VAL A 1 375 ? -0.591 1.737 -1.417 1.0 97.10 ? 375 VAL A N 1 O49373 UNP 375 V ATOM 3033 C CA . VAL A 1 375 ? 0.733 2.109 -1.931 1.0 97.10 ? 375 VAL A CA 1 O49373 UNP 375 V ATOM 3034 C C . VAL A 1 375 ? 0.558 2.709 -3.323 1.0 97.10 ? 375 VAL A C 1 O49373 UNP 375 V ATOM 3035 C CB . VAL A 1 375 ? 1.685 0.903 -1.947 1.0 97.10 ? 375 VAL A CB 1 O49373 UNP 375 V ATOM 3036 O O . VAL A 1 375 ? 0.111 2.032 -4.248 1.0 97.10 ? 375 VAL A O 1 O49373 UNP 375 V ATOM 3037 C CG1 . VAL A 1 375 ? 3.038 1.281 -2.561 1.0 97.10 ? 375 VAL A CG1 1 O49373 UNP 375 V ATOM 3038 C CG2 . VAL A 1 375 ? 1.941 0.375 -0.528 1.0 97.10 ? 375 VAL A CG2 1 O49373 UNP 375 V ATOM 3039 N N . SER A 1 376 ? 0.938 3.974 -3.488 1.0 95.22 ? 376 SER A N 1 O49373 UNP 376 S ATOM 3040 C CA . SER A 1 376 ? 0.652 4.721 -4.719 1.0 95.22 ? 376 SER A CA 1 O49373 UNP 376 S ATOM 3041 C C . SER A 1 376 ? 1.530 4.324 -5.917 1.0 95.22 ? 376 SER A C 1 O49373 UNP 376 S ATOM 3042 C CB . SER A 1 376 ? 0.754 6.220 -4.438 1.0 95.22 ? 376 SER A CB 1 O49373 UNP 376 S ATOM 3043 O O . SER A 1 376 ? 1.075 4.375 -7.066 1.0 95.22 ? 376 SER A O 1 O49373 UNP 376 S ATOM 3044 O OG . SER A 1 376 ? 2.044 6.570 -3.977 1.0 95.22 ? 376 SER A OG 1 O49373 UNP 376 S ATOM 3045 N N . PHE A 1 377 ? 2.775 3.898 -5.674 1.0 96.05 ? 377 PHE A N 1 O49373 UNP 377 F ATOM 3046 C CA . PHE A 1 377 ? 3.705 3.426 -6.703 1.0 96.05 ? 377 PHE A CA 1 O49373 UNP 377 F ATOM 3047 C C . PHE A 1 377 ? 4.704 2.392 -6.166 1.0 96.05 ? 377 PHE A C 1 O49373 UNP 377 F ATOM 3048 C CB . PHE A 1 377 ? 4.449 4.609 -7.349 1.0 96.05 ? 377 PHE A CB 1 O49373 UNP 377 F ATOM 3049 O O . PHE A 1 377 ? 5.074 2.387 -4.994 1.0 96.05 ? 377 PHE A O 1 O49373 UNP 377 F ATOM 3050 C CG . PHE A 1 377 ? 5.391 5.349 -6.416 1.0 96.05 ? 377 PHE A CG 1 O49373 UNP 377 F ATOM 3051 C CD1 . PHE A 1 377 ? 4.889 6.360 -5.582 1.0 96.05 ? 377 PHE A CD1 1 O49373 UNP 377 F ATOM 3052 C CD2 . PHE A 1 377 ? 6.758 5.011 -6.351 1.0 96.05 ? 377 PHE A CD2 1 O49373 UNP 377 F ATOM 3053 C CE1 . PHE A 1 377 ? 5.729 6.999 -4.658 1.0 96.05 ? 377 PHE A CE1 1 O49373 UNP 377 F ATOM 3054 C CE2 . PHE A 1 377 ? 7.610 5.684 -5.455 1.0 96.05 ? 377 PHE A CE2 1 O49373 UNP 377 F ATOM 3055 C CZ . PHE A 1 377 ? 7.094 6.675 -4.603 1.0 96.05 ? 377 PHE A CZ 1 O49373 UNP 377 F ATOM 3056 N N . GLY A 1 378 ? 5.186 1.523 -7.054 1.0 96.01 ? 378 GLY A N 1 O49373 UNP 378 G ATOM 3057 C CA . GLY A 1 378 ? 6.281 0.593 -6.794 1.0 96.01 ? 378 GLY A CA 1 O49373 UNP 378 G ATOM 3058 C C . GLY A 1 378 ? 7.561 1.042 -7.491 1.0 96.01 ? 378 GLY A C 1 O49373 UNP 378 G ATOM 3059 O O . GLY A 1 378 ? 7.513 1.521 -8.617 1.0 96.01 ? 378 GLY A O 1 O49373 UNP 378 G ATOM 3060 N N . ARG A 1 379 ? 8.718 0.851 -6.849 1.0 96.10 ? 379 ARG A N 1 O49373 UNP 379 R ATOM 3061 C CA . ARG A 1 379 ? 10.037 1.081 -7.457 1.0 96.10 ? 379 ARG A CA 1 O49373 UNP 379 R ATOM 3062 C C . ARG A 1 379 ? 10.824 -0.222 -7.590 1.0 96.10 ? 379 ARG A C 1 O49373 UNP 379 R ATOM 3063 C CB . ARG A 1 379 ? 10.782 2.185 -6.690 1.0 96.10 ? 379 ARG A CB 1 O49373 UNP 379 R ATOM 3064 O O . ARG A 1 379 ? 10.841 -1.034 -6.652 1.0 96.10 ? 379 ARG A O 1 O49373 UNP 379 R ATOM 3065 C CG . ARG A 1 379 ? 12.192 2.441 -7.241 1.0 96.10 ? 379 ARG A CG 1 O49373 UNP 379 R ATOM 3066 C CD . ARG A 1 379 ? 12.862 3.631 -6.547 1.0 96.10 ? 379 ARG A CD 1 O49373 UNP 379 R ATOM 3067 N NE . ARG A 1 379 ? 14.286 3.687 -6.910 1.0 96.10 ? 379 ARG A NE 1 O49373 UNP 379 R ATOM 3068 N NH1 . ARG A 1 379 ? 15.057 5.027 -5.195 1.0 96.10 ? 379 ARG A NH1 1 O49373 UNP 379 R ATOM 3069 N NH2 . ARG A 1 379 ? 16.437 4.308 -6.795 1.0 96.10 ? 379 ARG A NH2 1 O49373 UNP 379 R ATOM 3070 C CZ . ARG A 1 379 ? 15.246 4.337 -6.285 1.0 96.10 ? 379 ARG A CZ 1 O49373 UNP 379 R ATOM 3071 N N . LYS A 1 380 ? 11.467 -0.383 -8.748 1.0 97.42 ? 380 LYS A N 1 O49373 UNP 380 K ATOM 3072 C CA . LYS A 1 380 ? 12.375 -1.476 -9.112 1.0 97.42 ? 380 LYS A CA 1 O49373 UNP 380 K ATOM 3073 C C . LYS A 1 380 ? 13.587 -0.944 -9.872 1.0 97.42 ? 380 LYS A C 1 O49373 UNP 380 K ATOM 3074 C CB . LYS A 1 380 ? 11.620 -2.501 -9.980 1.0 97.42 ? 380 LYS A CB 1 O49373 UNP 380 K ATOM 3075 O O . LYS A 1 380 ? 13.495 0.095 -10.527 1.0 97.42 ? 380 LYS A O 1 O49373 UNP 380 K ATOM 3076 C CG . LYS A 1 380 ? 10.623 -3.363 -9.191 1.0 97.42 ? 380 LYS A CG 1 O49373 UNP 380 K ATOM 3077 C CD . LYS A 1 380 ? 11.359 -4.239 -8.172 1.0 97.42 ? 380 LYS A CD 1 O49373 UNP 380 K ATOM 3078 C CE . LYS A 1 380 ? 10.485 -5.395 -7.697 1.0 97.42 ? 380 LYS A CE 1 O49373 UNP 380 K ATOM 3079 N NZ . LYS A 1 380 ? 11.349 -6.454 -7.124 1.0 97.42 ? 380 LYS A NZ 1 O49373 UNP 380 K ATOM 3080 N N . SER A 1 381 ? 14.684 -1.688 -9.805 1.0 97.38 ? 381 SER A N 1 O49373 UNP 381 S ATOM 3081 C CA . SER A 1 381 ? 15.904 -1.415 -10.559 1.0 97.38 ? 381 SER A CA 1 O49373 UNP 381 S ATOM 3082 C C . SER A 1 381 ? 16.483 -2.713 -11.127 1.0 97.38 ? 381 SER A C 1 O49373 UNP 381 S ATOM 3083 C CB . SER A 1 381 ? 16.928 -0.700 -9.673 1.0 97.38 ? 381 SER A CB 1 O49373 UNP 381 S ATOM 3084 O O . SER A 1 381 ? 16.590 -3.695 -10.387 1.0 97.38 ? 381 SER A O 1 O49373 UNP 381 S ATOM 3085 O OG . SER A 1 381 ? 16.516 0.645 -9.504 1.0 97.38 ? 381 SER A OG 1 O49373 UNP 381 S ATOM 3086 N N . PRO A 1 382 ? 16.826 -2.751 -12.426 1.0 97.79 ? 382 PRO A N 1 O49373 UNP 382 P ATOM 3087 C CA . PRO A 1 382 ? 17.456 -3.913 -13.032 1.0 97.79 ? 382 PRO A CA 1 O49373 UNP 382 P ATOM 3088 C C . PRO A 1 382 ? 18.933 -4.023 -12.622 1.0 97.79 ? 382 PRO A C 1 O49373 UNP 382 P ATOM 3089 C CB . PRO A 1 382 ? 17.293 -3.723 -14.537 1.0 97.79 ? 382 PRO A CB 1 O49373 UNP 382 P ATOM 3090 O O . PRO A 1 382 ? 19.637 -3.015 -12.567 1.0 97.79 ? 382 PRO A O 1 O49373 UNP 382 P ATOM 3091 C CG . PRO A 1 382 ? 17.311 -2.211 -14.694 1.0 97.79 ? 382 PRO A CG 1 O49373 UNP 382 P ATOM 3092 C CD . PRO A 1 382 ? 16.631 -1.707 -13.427 1.0 97.79 ? 382 PRO A CD 1 O49373 UNP 382 P ATOM 3093 N N . ILE A 1 383 ? 19.426 -5.237 -12.378 1.0 97.70 ? 383 ILE A N 1 O49373 UNP 383 I ATOM 3094 C CA . ILE A 1 383 ? 20.850 -5.516 -12.133 1.0 97.70 ? 383 ILE A CA 1 O49373 UNP 383 I ATOM 3095 C C . ILE A 1 383 ? 21.631 -5.424 -13.447 1.0 97.70 ? 383 ILE A C 1 O49373 UNP 383 I ATOM 3096 C CB . ILE A 1 383 ? 21.030 -6.911 -11.485 1.0 97.70 ? 383 ILE A CB 1 O49373 UNP 383 I ATOM 3097 O O . ILE A 1 383 ? 22.711 -4.840 -13.495 1.0 97.70 ? 383 ILE A O 1 O49373 UNP 383 I ATOM 3098 C CG1 . ILE A 1 383 ? 20.342 -6.974 -10.102 1.0 97.70 ? 383 ILE A CG1 1 O49373 UNP 383 I ATOM 3099 C CG2 . ILE A 1 383 ? 22.526 -7.266 -11.347 1.0 97.70 ? 383 ILE A CG2 1 O49373 UNP 383 I ATOM 3100 C CD1 . ILE A 1 383 ? 20.337 -8.382 -9.492 1.0 97.70 ? 383 ILE A CD1 1 O49373 UNP 383 I ATOM 3101 N N . LYS A 1 384 ? 21.083 -6.003 -14.519 1.0 97.75 ? 384 LYS A N 1 O49373 UNP 384 K ATOM 3102 C CA . LYS A 1 384 ? 21.637 -5.985 -15.876 1.0 97.75 ? 384 LYS A CA 1 O49373 UNP 384 K ATOM 3103 C C . LYS A 1 384 ? 20.674 -5.280 -16.817 1.0 97.75 ? 384 LYS A C 1 O49373 UNP 384 K ATOM 3104 C CB . LYS A 1 384 ? 21.886 -7.416 -16.371 1.0 97.75 ? 384 LYS A CB 1 O49373 UNP 384 K ATOM 3105 O O . LYS A 1 384 ? 19.461 -5.385 -16.634 1.0 97.75 ? 384 LYS A O 1 O49373 UNP 384 K ATOM 3106 C CG . LYS A 1 384 ? 22.890 -8.180 -15.500 1.0 97.75 ? 384 LYS A CG 1 O49373 UNP 384 K ATOM 3107 C CD . LYS A 1 384 ? 23.128 -9.579 -16.076 1.0 97.75 ? 384 LYS A CD 1 O49373 UNP 384 K ATOM 3108 C CE . LYS A 1 384 ? 24.101 -10.356 -15.184 1.0 97.75 ? 384 LYS A CE 1 O49373 UNP 384 K ATOM 3109 N NZ . LYS A 1 384 ? 24.348 -11.719 -15.718 1.0 97.75 ? 384 LYS A NZ 1 O49373 UNP 384 K ATOM 3110 N N . SER A 1 385 ? 21.215 -4.611 -17.833 1.0 98.12 ? 385 SER A N 1 O49373 UNP 385 S ATOM 3111 C CA . SER A 1 385 ? 20.393 -4.006 -18.879 1.0 98.12 ? 385 SER A CA 1 O49373 UNP 385 S ATOM 3112 C C . SER A 1 385 ? 19.469 -5.045 -19.520 1.0 98.12 ? 385 SER A C 1 O49373 UNP 385 S ATOM 3113 C CB . SER A 1 385 ? 21.240 -3.330 -19.960 1.0 98.12 ? 385 SER A CB 1 O49373 UNP 385 S ATOM 3114 O O . SER A 1 385 ? 19.860 -6.198 -19.698 1.0 98.12 ? 385 SER A O 1 O49373 UNP 385 S ATOM 3115 O OG . SER A 1 385 ? 22.111 -2.368 -19.387 1.0 98.12 ? 385 SER A OG 1 O49373 UNP 385 S ATOM 3116 N N . ASP A 1 386 ? 18.251 -4.629 -19.846 1.0 98.21 ? 386 ASP A N 1 O49373 UNP 386 D ATOM 3117 C CA . ASP A 1 386 ? 17.191 -5.501 -20.354 1.0 98.21 ? 386 ASP A CA 1 O49373 UNP 386 D ATOM 3118 C C . ASP A 1 386 ? 16.302 -4.744 -21.356 1.0 98.21 ? 386 ASP A C 1 O49373 UNP 386 D ATOM 3119 C CB . ASP A 1 386 ? 16.382 -6.059 -19.161 1.0 98.21 ? 386 ASP A CB 1 O49373 UNP 386 D ATOM 3120 O O . ASP A 1 386 ? 16.328 -3.510 -21.429 1.0 98.21 ? 386 ASP A O 1 O49373 UNP 386 D ATOM 3121 C CG . ASP A 1 386 ? 15.544 -7.304 -19.489 1.0 98.21 ? 386 ASP A CG 1 O49373 UNP 386 D ATOM 3122 O OD1 . ASP A 1 386 ? 15.647 -7.807 -20.625 1.0 98.21 ? 386 ASP A OD1 1 O49373 UNP 386 D ATOM 3123 O OD2 . ASP A 1 386 ? 14.815 -7.780 -18.585 1.0 98.21 ? 386 ASP A OD2 1 O49373 UNP 386 D ATOM 3124 N N . VAL A 1 387 ? 15.506 -5.480 -22.129 1.0 98.25 ? 387 VAL A N 1 O49373 UNP 387 V ATOM 3125 C CA . VAL A 1 387 ? 14.482 -4.938 -23.028 1.0 98.25 ? 387 VAL A CA 1 O49373 UNP 387 V ATOM 3126 C C . VAL A 1 387 ? 13.123 -5.413 -22.537 1.0 98.25 ? 387 VAL A C 1 O49373 UNP 387 V ATOM 3127 C CB . VAL A 1 387 ? 14.718 -5.342 -24.494 1.0 98.25 ? 387 VAL A CB 1 O49373 UNP 387 V ATOM 3128 O O . VAL A 1 387 ? 12.847 -6.608 -22.490 1.0 98.25 ? 387 VAL A O 1 O49373 UNP 387 V ATOM 3129 C CG1 . VAL A 1 387 ? 13.731 -4.613 -25.416 1.0 98.25 ? 387 VAL A CG1 1 O49373 UNP 387 V ATOM 3130 C CG2 . VAL A 1 387 ? 16.143 -4.988 -24.947 1.0 98.25 ? 387 VAL A CG2 1 O49373 UNP 387 V ATOM 3131 N N . LEU A 1 388 ? 12.267 -4.468 -22.156 1.0 98.32 ? 388 LEU A N 1 O49373 UNP 388 L ATOM 3132 C CA . LEU A 1 388 ? 10.919 -4.783 -21.696 1.0 98.32 ? 388 LEU A CA 1 O49373 UNP 388 L ATOM 3133 C C . LEU A 1 388 ? 10.030 -5.260 -22.862 1.0 98.32 ? 388 LEU A C 1 O49373 UNP 388 L ATOM 3134 C CB . LEU A 1 388 ? 10.319 -3.552 -21.004 1.0 98.32 ? 388 LEU A CB 1 O49373 UNP 388 L ATOM 3135 O O . LEU A 1 388 ? 10.291 -4.877 -24.002 1.0 98.32 ? 388 LEU A O 1 O49373 UNP 388 L ATOM 3136 C CG . LEU A 1 388 ? 11.061 -3.065 -19.752 1.0 98.32 ? 388 LEU A CG 1 O49373 UNP 388 L ATOM 3137 C CD1 . LEU A 1 388 ? 10.293 -1.890 -19.154 1.0 98.32 ? 388 LEU A CD1 1 O49373 UNP 388 L ATOM 3138 C CD2 . LEU A 1 388 ? 11.149 -4.144 -18.675 1.0 98.32 ? 388 LEU A CD2 1 O49373 UNP 388 L ATOM 3139 N N . PRO A 1 389 ? 8.943 -6.014 -22.599 1.0 98.17 ? 389 PRO A N 1 O49373 UNP 389 P ATOM 3140 C CA . PRO A 1 389 ? 7.977 -6.442 -23.621 1.0 98.17 ? 389 PRO A CA 1 O49373 UNP 389 P ATOM 3141 C C . PRO A 1 389 ? 7.455 -5.323 -24.535 1.0 98.17 ? 389 PRO A C 1 O49373 UNP 389 P ATOM 3142 C CB . PRO A 1 389 ? 6.832 -7.081 -22.832 1.0 98.17 ? 389 PRO A CB 1 O49373 UNP 389 P ATOM 3143 O O . PRO A 1 389 ? 7.272 -5.536 -25.727 1.0 98.17 ? 389 PRO A O 1 O49373 UNP 389 P ATOM 3144 C CG . PRO A 1 389 ? 7.552 -7.677 -21.626 1.0 98.17 ? 389 PRO A CG 1 O49373 UNP 389 P ATOM 3145 C CD . PRO A 1 389 ? 8.632 -6.643 -21.323 1.0 98.17 ? 389 PRO A CD 1 O49373 UNP 389 P ATOM 3146 N N . SER A 1 390 ? 7.298 -4.111 -24.003 1.0 96.68 ? 390 SER A N 1 O49373 UNP 390 S ATOM 3147 C CA . SER A 1 390 ? 6.962 -2.899 -24.773 1.0 96.68 ? 390 SER A CA 1 O49373 UNP 390 S ATOM 3148 C C . SER A 1 390 ? 8.071 -2.386 -25.717 1.0 96.68 ? 390 SER A C 1 O49373 UNP 390 S ATOM 3149 C CB . SER A 1 390 ? 6.571 -1.789 -23.797 1.0 96.68 ? 390 SER A CB 1 O49373 UNP 390 S ATOM 3150 O O . SER A 1 390 ? 7.917 -1.335 -26.332 1.0 96.68 ? 390 SER A O 1 O49373 UNP 390 S ATOM 3151 O OG . SER A 1 390 ? 7.661 -1.536 -22.917 1.0 96.68 ? 390 SER A OG 1 O49373 UNP 390 S ATOM 3152 N N . GLY A 1 391 ? 9.228 -3.051 -25.793 1.0 97.30 ? 391 GLY A N 1 O49373 UNP 391 G ATOM 3153 C CA . GLY A 1 391 ? 10.396 -2.652 -26.590 1.0 97.30 ? 391 GLY A CA 1 O49373 UNP 391 G ATOM 3154 C C . GLY A 1 391 ? 11.315 -1.617 -25.925 1.0 97.30 ? 391 GLY A C 1 O49373 UNP 391 G ATOM 3155 O O . GLY A 1 391 ? 12.385 -1.301 -26.453 1.0 97.30 ? 391 GLY A O 1 O49373 UNP 391 G ATOM 3156 N N . HIS A 1 392 ? 10.944 -1.092 -24.755 1.0 97.79 ? 392 HIS A N 1 O49373 UNP 392 H ATOM 3157 C CA . HIS A 1 392 ? 11.748 -0.108 -24.032 1.0 97.79 ? 392 HIS A CA 1 O49373 UNP 392 H ATOM 3158 C C . HIS A 1 392 ? 13.014 -0.739 -23.439 1.0 97.79 ? 392 HIS A C 1 O49373 UNP 392 H ATOM 3159 C CB . HIS A 1 392 ? 10.913 0.566 -22.937 1.0 97.79 ? 392 HIS A CB 1 O49373 UNP 392 H ATOM 3160 O O . HIS A 1 392 ? 12.949 -1.705 -22.679 1.0 97.79 ? 392 HIS A O 1 O49373 UNP 392 H ATOM 3161 C CG . HIS A 1 392 ? 9.825 1.444 -23.492 1.0 97.79 ? 392 HIS A CG 1 O49373 UNP 392 H ATOM 3162 C CD2 . HIS A 1 392 ? 9.912 2.784 -23.750 1.0 97.79 ? 392 HIS A CD2 1 O49373 UNP 392 H ATOM 3163 N ND1 . HIS A 1 392 ? 8.560 1.047 -23.855 1.0 97.79 ? 392 HIS A ND1 1 O49373 UNP 392 H ATOM 3164 C CE1 . HIS A 1 392 ? 7.903 2.118 -24.328 1.0 97.79 ? 392 HIS A CE1 1 O49373 UNP 392 H ATOM 3165 N NE2 . HIS A 1 392 ? 8.689 3.208 -24.269 1.0 97.79 ? 392 HIS A NE2 1 O49373 UNP 392 H ATOM 3166 N N . LYS A 1 393 ? 14.172 -0.142 -23.734 1.0 97.14 ? 393 LYS A N 1 O49373 UNP 393 K ATOM 3167 C CA . LYS A 1 393 ? 15.457 -0.522 -23.135 1.0 97.14 ? 393 LYS A CA 1 O49373 UNP 393 K ATOM 3168 C C . LYS A 1 393 ? 15.596 0.092 -21.745 1.0 97.14 ? 393 LYS A C 1 O49373 UNP 393 K ATOM 3169 C CB . LYS A 1 393 ? 16.628 -0.109 -24.039 1.0 97.14 ? 393 LYS A CB 1 O49373 UNP 393 K ATOM 3170 O O . LYS A 1 393 ? 15.361 1.290 -21.571 1.0 97.14 ? 393 LYS A O 1 O49373 UNP 393 K ATOM 3171 C CG . LYS A 1 393 ? 16.562 -0.801 -25.408 1.0 97.14 ? 393 LYS A CG 1 O49373 UNP 393 K ATOM 3172 C CD . LYS A 1 393 ? 17.780 -0.465 -26.274 1.0 97.14 ? 393 LYS A CD 1 O49373 UNP 393 K ATOM 3173 C CE . LYS A 1 393 ? 17.671 -1.231 -27.597 1.0 97.14 ? 393 LYS A CE 1 O49373 UNP 393 K ATOM 3174 N NZ . LYS A 1 393 ? 18.816 -0.946 -28.497 1.0 97.14 ? 393 LYS A NZ 1 O49373 UNP 393 K ATOM 3175 N N . VAL A 1 394 ? 16.012 -0.716 -20.777 1.0 97.06 ? 394 VAL A N 1 O49373 UNP 394 V ATOM 3176 C CA . VAL A 1 394 ? 16.343 -0.276 -19.420 1.0 97.06 ? 394 VAL A CA 1 O49373 UNP 394 V ATOM 3177 C C . VAL A 1 394 ? 17.791 -0.621 -19.120 1.0 97.06 ? 394 VAL A C 1 O49373 UNP 394 V ATOM 3178 C CB . VAL A 1 394 ? 15.379 -0.852 -18.363 1.0 97.06 ? 394 VAL A CB 1 O49373 UNP 394 V ATOM 3179 O O . VAL A 1 394 ? 18.203 -1.767 -19.266 1.0 97.06 ? 394 VAL A O 1 O49373 UNP 394 V ATOM 3180 C CG1 . VAL A 1 394 ? 13.987 -0.239 -18.546 1.0 97.06 ? 394 VAL A CG1 1 O49373 UNP 394 V ATOM 3181 C CG2 . VAL A 1 394 ? 15.227 -2.379 -18.372 1.0 97.06 ? 394 VAL A CG2 1 O49373 UNP 394 V ATOM 3182 N N . ASP A 1 395 ? 18.571 0.373 -18.705 1.0 96.00 ? 395 ASP A N 1 O49373 UNP 395 D ATOM 3183 C CA . ASP A 1 395 ? 19.969 0.170 -18.332 1.0 96.00 ? 395 ASP A CA 1 O49373 UNP 395 D ATOM 3184 C C . ASP A 1 395 ? 20.082 -0.370 -16.905 1.0 96.00 ? 395 ASP A C 1 O49373 UNP 395 D ATOM 3185 C CB . ASP A 1 395 ? 20.764 1.472 -18.490 1.0 96.00 ? 395 ASP A CB 1 O49373 UNP 395 D ATOM 3186 O O . ASP A 1 395 ? 19.212 -0.105 -16.067 1.0 96.00 ? 395 ASP A O 1 O49373 UNP 395 D ATOM 3187 C CG . ASP A 1 395 ? 20.795 1.959 -19.940 1.0 96.00 ? 395 ASP A CG 1 O49373 UNP 395 D ATOM 3188 O OD1 . ASP A 1 395 ? 21.010 1.107 -20.832 1.0 96.00 ? 395 ASP A OD1 1 O49373 UNP 395 D ATOM 3189 O OD2 . ASP A 1 395 ? 20.581 3.177 -20.139 1.0 96.00 ? 395 ASP A OD2 1 O49373 UNP 395 D ATOM 3190 N N . ALA A 1 396 ? 21.168 -1.083 -16.606 1.0 96.02 ? 396 ALA A N 1 O49373 UNP 396 A ATOM 3191 C CA . ALA A 1 396 ? 21.507 -1.485 -15.242 1.0 96.02 ? 396 ALA A CA 1 O49373 UNP 396 A ATOM 3192 C C . ALA A 1 396 ? 21.423 -0.299 -14.259 1.0 96.02 ? 396 ALA A C 1 O49373 UNP 396 A ATOM 3193 C CB . ALA A 1 396 ? 22.913 -2.092 -15.245 1.0 96.02 ? 396 ALA A CB 1 O49373 UNP 396 A ATOM 3194 O O . ALA A 1 396 ? 21.846 0.816 -14.566 1.0 96.02 ? 396 ALA A O 1 O49373 UNP 396 A ATOM 3195 N N . ASN A 1 397 ? 20.878 -0.545 -13.067 1.0 93.37 ? 397 ASN A N 1 O49373 UNP 397 N ATOM 3196 C CA . ASN A 1 397 ? 20.642 0.436 -12.000 1.0 93.37 ? 397 ASN A CA 1 O49373 UNP 397 N ATOM 3197 C C . ASN A 1 397 ? 19.678 1.588 -12.348 1.0 93.37 ? 397 ASN A C 1 O49373 UNP 397 N ATOM 3198 C CB . ASN A 1 397 ? 21.981 0.932 -11.428 1.0 93.37 ? 397 ASN A CB 1 O49373 UNP 397 N ATOM 3199 O O . ASN A 1 397 ? 19.489 2.492 -11.534 1.0 93.37 ? 397 ASN A O 1 O49373 UNP 397 N ATOM 3200 C CG . ASN A 1 397 ? 22.862 -0.212 -10.974 1.0 93.37 ? 397 ASN A CG 1 O49373 UNP 397 N ATOM 3201 N ND2 . ASN A 1 397 ? 24.058 -0.323 -11.502 1.0 93.37 ? 397 ASN A ND2 1 O49373 UNP 397 N ATOM 3202 O OD1 . ASN A 1 397 ? 22.479 -1.024 -10.149 1.0 93.37 ? 397 ASN A OD1 1 O49373 UNP 397 N ATOM 3203 N N . SER A 1 398 ? 19.018 1.561 -13.510 1.0 94.61 ? 398 SER A N 1 O49373 UNP 398 S ATOM 3204 C CA . SER A 1 398 ? 17.973 2.539 -13.830 1.0 94.61 ? 398 SER A CA 1 O49373 UNP 398 S ATOM 3205 C C . SER A 1 398 ? 16.771 2.438 -12.876 1.0 94.61 ? 398 SER A C 1 O49373 UNP 398 S ATOM 3206 C CB . SER A 1 398 ? 17.543 2.443 -15.298 1.0 94.61 ? 398 SER A CB 1 O49373 UNP 398 S ATOM 3207 O O . SER A 1 398 ? 16.558 1.439 -12.181 1.0 94.61 ? 398 SER A O 1 O49373 UNP 398 S ATOM 3208 O OG . SER A 1 398 ? 16.958 1.193 -15.585 1.0 94.61 ? 398 SER A OG 1 O49373 UNP 398 S ATOM 3209 N N . LYS A 1 399 ? 15.969 3.506 -12.806 1.0 95.94 ? 399 LYS A N 1 O49373 UNP 399 K ATOM 3210 C CA . LYS A 1 399 ? 14.769 3.576 -11.962 1.0 95.94 ? 399 LYS A CA 1 O49373 UNP 399 K ATOM 3211 C C . LYS A 1 399 ? 13.539 3.231 -12.779 1.0 95.94 ? 399 LYS A C 1 O49373 UNP 399 K ATOM 3212 C CB . LYS A 1 399 ? 14.623 4.980 -11.366 1.0 95.94 ? 399 LYS A CB 1 O49373 UNP 399 K ATOM 3213 O O . LYS A 1 399 ? 13.208 3.953 -13.715 1.0 95.94 ? 399 LYS A O 1 O49373 UNP 399 K ATOM 3214 C CG . LYS A 1 399 ? 15.727 5.279 -10.355 1.0 95.94 ? 399 LYS A CG 1 O49373 UNP 399 K ATOM 3215 C CD . LYS A 1 399 ? 15.696 6.749 -9.924 1.0 95.94 ? 399 LYS A CD 1 O49373 UNP 399 K ATOM 3216 C CE . LYS A 1 399 ? 16.914 6.922 -9.031 1.0 95.94 ? 399 LYS A CE 1 O49373 UNP 399 K ATOM 3217 N NZ . LYS A 1 399 ? 17.253 8.315 -8.701 1.0 95.94 ? 399 LYS A NZ 1 O49373 UNP 399 K ATOM 3218 N N . ILE A 1 400 ? 12.827 2.188 -12.378 1.0 97.91 ? 400 ILE A N 1 O49373 UNP 400 I ATOM 3219 C CA . ILE A 1 400 ? 11.525 1.844 -12.943 1.0 97.91 ? 400 ILE A CA 1 O49373 UNP 400 I ATOM 3220 C C . ILE A 1 400 ? 10.459 2.091 -11.879 1.0 97.91 ? 400 ILE A C 1 O49373 UNP 400 I ATOM 3221 C CB . ILE A 1 400 ? 11.504 0.409 -13.501 1.0 97.91 ? 400 ILE A CB 1 O49373 UNP 400 I ATOM 3222 O O . ILE A 1 400 ? 10.558 1.579 -10.760 1.0 97.91 ? 400 ILE A O 1 O49373 UNP 400 I ATOM 3223 C CG1 . ILE A 1 400 ? 12.665 0.187 -14.502 1.0 97.91 ? 400 ILE A CG1 1 O49373 UNP 400 I ATOM 3224 C CG2 . ILE A 1 400 ? 10.140 0.172 -14.175 1.0 97.91 ? 400 ILE A CG2 1 O49373 UNP 400 I ATOM 3225 C CD1 . ILE A 1 400 ? 12.804 -1.265 -14.965 1.0 97.91 ? 400 ILE A CD1 1 O49373 UNP 400 I ATOM 3226 N N . ILE A 1 401 ? 9.454 2.888 -12.230 1.0 97.66 ? 401 ILE A N 1 O49373 UNP 401 I ATOM 3227 C CA . ILE A 1 401 ? 8.320 3.244 -11.384 1.0 97.66 ? 401 ILE A CA 1 O49373 UNP 401 I ATOM 3228 C C . ILE A 1 401 ? 7.060 2.602 -11.964 1.0 97.66 ? 401 ILE A C 1 O49373 UNP 401 I ATOM 3229 C CB . ILE A 1 401 ? 8.185 4.776 -11.248 1.0 97.66 ? 401 ILE A CB 1 O49373 UNP 401 I ATOM 3230 O O . ILE A 1 401 ? 6.640 2.910 -13.075 1.0 97.66 ? 401 ILE A O 1 O49373 UNP 401 I ATOM 3231 C CG1 . ILE A 1 401 ? 9.471 5.466 -10.732 1.0 97.66 ? 401 ILE A CG1 1 O49373 UNP 401 I ATOM 3232 C CG2 . ILE A 1 401 ? 6.993 5.130 -10.342 1.0 97.66 ? 401 ILE A CG2 1 O49373 UNP 401 I ATOM 3233 C CD1 . ILE A 1 401 ? 9.954 5.024 -9.343 1.0 97.66 ? 401 ILE A CD1 1 O49373 UNP 401 I ATOM 3234 N N . ILE A 1 402 ? 6.441 1.713 -11.197 1.0 98.27 ? 402 ILE A N 1 O49373 UNP 402 I ATOM 3235 C CA . ILE A 1 402 ? 5.146 1.122 -11.523 1.0 98.27 ? 402 ILE A CA 1 O49373 UNP 402 I ATOM 3236 C C . ILE A 1 402 ? 4.078 1.977 -10.841 1.0 98.27 ? 402 ILE A C 1 O49373 UNP 402 I ATOM 3237 C CB . ILE A 1 402 ? 5.086 -0.364 -11.115 1.0 98.27 ? 402 ILE A CB 1 O49373 UNP 402 I ATOM 3238 O O . ILE A 1 402 ? 4.005 2.014 -9.612 1.0 98.27 ? 402 ILE A O 1 O49373 UNP 402 I ATOM 3239 C CG1 . ILE A 1 402 ? 6.257 -1.174 -11.726 1.0 98.27 ? 402 ILE A CG1 1 O49373 UNP 402 I ATOM 3240 C CG2 . ILE A 1 402 ? 3.738 -0.933 -11.586 1.0 98.27 ? 402 ILE A CG2 1 O49373 UNP 402 I ATOM 3241 C CD1 . ILE A 1 402 ? 6.360 -2.618 -11.216 1.0 98.27 ? 402 ILE A CD1 1 O49373 UNP 402 I ATOM 3242 N N . CYS A 1 403 ? 3.276 2.701 -11.618 1.0 97.98 ? 403 CYS A N 1 O49373 UNP 403 C ATOM 3243 C CA . CYS A 1 403 ? 2.310 3.667 -11.090 1.0 97.98 ? 403 CYS A CA 1 O49373 UNP 403 C ATOM 3244 C C . CYS A 1 403 ? 0.975 2.979 -10.766 1.0 97.98 ? 403 CYS A C 1 O49373 UNP 403 C ATOM 3245 C CB . CYS A 1 403 ? 2.147 4.815 -12.100 1.0 97.98 ? 403 CYS A CB 1 O49373 UNP 403 C ATOM 3246 O O . CYS A 1 403 ? 0.087 2.931 -11.613 1.0 97.98 ? 403 CYS A O 1 O49373 UNP 403 C ATOM 3247 S SG . CYS A 1 403 ? 3.706 5.720 -12.319 1.0 97.98 ? 403 CYS A SG 1 O49373 UNP 403 C ATOM 3248 N N . LEU A 1 404 ? 0.812 2.457 -9.546 1.0 98.28 ? 404 LEU A N 1 O49373 UNP 404 L ATOM 3249 C CA . LEU A 1 404 ? -0.363 1.660 -9.156 1.0 98.28 ? 404 LEU A CA 1 O49373 UNP 404 L ATOM 3250 C C . LEU A 1 404 ? -1.674 2.453 -9.278 1.0 98.28 ? 404 LEU A C 1 O49373 UNP 404 L ATOM 3251 C CB . LEU A 1 404 ? -0.192 1.110 -7.725 1.0 98.28 ? 404 LEU A CB 1 O49373 UNP 404 L ATOM 3252 O O . LEU A 1 404 ? -2.643 1.938 -9.832 1.0 98.28 ? 404 LEU A O 1 O49373 UNP 404 L ATOM 3253 C CG . LEU A 1 404 ? 0.609 -0.198 -7.621 1.0 98.28 ? 404 LEU A CG 1 O49373 UNP 404 L ATOM 3254 C CD1 . LEU A 1 404 ? 2.077 -0.055 -8.013 1.0 98.28 ? 404 LEU A CD1 1 O49373 UNP 404 L ATOM 3255 C CD2 . LEU A 1 404 ? 0.566 -0.728 -6.190 1.0 98.28 ? 404 LEU A CD2 1 O49373 UNP 404 L ATOM 3256 N N . TYR A 1 405 ? -1.695 3.717 -8.834 1.0 97.88 ? 405 TYR A N 1 O49373 UNP 405 Y ATOM 3257 C CA . TYR A 1 405 ? -2.879 4.582 -8.980 1.0 97.88 ? 405 TYR A CA 1 O49373 UNP 405 Y ATOM 3258 C C . TYR A 1 405 ? -3.303 4.756 -10.447 1.0 97.88 ? 405 TYR A C 1 O49373 UNP 405 Y ATOM 3259 C CB . TYR A 1 405 ? -2.588 5.957 -8.365 1.0 97.88 ? 405 TYR A CB 1 O49373 UNP 405 Y ATOM 3260 O O . TYR A 1 405 ? -4.495 4.770 -10.763 1.0 97.88 ? 405 TYR A O 1 O49373 UNP 405 Y ATOM 3261 C CG . TYR A 1 405 ? -3.746 6.936 -8.468 1.0 97.88 ? 405 TYR A CG 1 O49373 UNP 405 Y ATOM 3262 C CD1 . TYR A 1 405 ? -3.906 7.750 -9.611 1.0 97.88 ? 405 TYR A CD1 1 O49373 UNP 405 Y ATOM 3263 C CD2 . TYR A 1 405 ? -4.668 7.036 -7.411 1.0 97.88 ? 405 TYR A CD2 1 O49373 UNP 405 Y ATOM 3264 C CE1 . TYR A 1 405 ? -4.945 8.703 -9.663 1.0 97.88 ? 405 TYR A CE1 1 O49373 UNP 405 Y ATOM 3265 C CE2 . TYR A 1 405 ? -5.707 7.986 -7.459 1.0 97.88 ? 405 TYR A CE2 1 O49373 UNP 405 Y ATOM 3266 O OH . TYR A 1 405 ? -6.826 9.773 -8.620 1.0 97.88 ? 405 TYR A OH 1 O49373 UNP 405 Y ATOM 3267 C CZ . TYR A 1 405 ? -5.839 8.837 -8.580 1.0 97.88 ? 405 TYR A CZ 1 O49373 UNP 405 Y ATOM 3268 N N . ALA A 1 406 ? -2.323 4.884 -11.347 1.0 98.16 ? 406 ALA A N 1 O49373 UNP 406 A ATOM 3269 C CA . ALA A 1 406 ? -2.574 5.030 -12.773 1.0 98.16 ? 406 ALA A CA 1 O49373 UNP 406 A ATOM 3270 C C . ALA A 1 406 ? -3.004 3.708 -13.411 1.0 98.16 ? 406 ALA A C 1 O49373 UNP 406 A ATOM 3271 C CB . ALA A 1 406 ? -1.346 5.650 -13.445 1.0 98.16 ? 406 ALA A CB 1 O49373 UNP 406 A ATOM 3272 O O . ALA A 1 406 ? -3.983 3.696 -14.150 1.0 98.16 ? 406 ALA A O 1 O49373 UNP 406 A ATOM 3273 N N . LEU A 1 407 ? -2.344 2.596 -13.068 1.0 98.39 ? 407 LEU A N 1 O49373 UNP 407 L ATOM 3274 C CA . LEU A 1 407 ? -2.691 1.246 -13.521 1.0 98.39 ? 407 LEU A CA 1 O49373 UNP 407 L ATOM 3275 C C . LEU A 1 407 ? -4.166 0.933 -13.262 1.0 98.39 ? 407 LEU A C 1 O49373 UNP 407 L ATOM 3276 C CB . LEU A 1 407 ? -1.786 0.238 -12.787 1.0 98.39 ? 407 LEU A CB 1 O49373 UNP 407 L ATOM 3277 O O . LEU A 1 407 ? -4.861 0.432 -14.143 1.0 98.39 ? 407 LEU A O 1 O49373 UNP 407 L ATOM 3278 C CG . LEU A 1 407 ? -2.107 -1.243 -13.064 1.0 98.39 ? 407 LEU A CG 1 O49373 UNP 407 L ATOM 3279 C CD1 . LEU A 1 407 ? -1.896 -1.611 -14.527 1.0 98.39 ? 407 LEU A CD1 1 O49373 UNP 407 L ATOM 3280 C CD2 . LEU A 1 407 ? -1.182 -2.108 -12.210 1.0 98.39 ? 407 LEU A CD2 1 O49373 UNP 407 L ATOM 3281 N N . GLY A 1 408 ? -4.656 1.299 -12.078 1.0 97.72 ? 408 GLY A N 1 O49373 UNP 408 G ATOM 3282 C CA . GLY A 1 408 ? -6.053 1.157 -11.694 1.0 97.72 ? 408 GLY A CA 1 O49373 UNP 408 G ATOM 3283 C C . GLY A 1 408 ? -7.044 1.991 -12.509 1.0 97.72 ? 408 GLY A C 1 O49373 UNP 408 G ATOM 3284 O O . GLY A 1 408 ? -8.234 1.795 -12.345 1.0 97.72 ? 408 GLY A O 1 O49373 UNP 408 G ATOM 3285 N N . ARG A 1 409 ? -6.608 2.906 -13.382 1.0 97.68 ? 409 ARG A N 1 O49373 UNP 409 R ATOM 3286 C CA . ARG A 1 409 ? -7.470 3.773 -14.215 1.0 97.68 ? 409 ARG A CA 1 O49373 UNP 409 R ATOM 3287 C C . ARG A 1 409 ? -7.208 3.635 -15.714 1.0 97.68 ? 409 ARG A C 1 O49373 UNP 409 R ATOM 3288 C CB . ARG A 1 409 ? -7.309 5.234 -13.766 1.0 97.68 ? 409 ARG A CB 1 O49373 UNP 409 R ATOM 3289 O O . ARG A 1 409 ? -7.799 4.368 -16.500 1.0 97.68 ? 409 ARG A O 1 O49373 UNP 409 R ATOM 3290 C CG . ARG A 1 409 ? -7.981 5.488 -12.417 1.0 97.68 ? 409 ARG A CG 1 O49373 UNP 409 R ATOM 3291 C CD . ARG A 1 409 ? -7.641 6.900 -11.919 1.0 97.68 ? 409 ARG A CD 1 O49373 UNP 409 R ATOM 3292 N NE . ARG A 1 409 ? -8.261 7.176 -10.613 1.0 97.68 ? 409 ARG A NE 1 O49373 UNP 409 R ATOM 3293 N NH1 . ARG A 1 409 ? -6.943 5.748 -9.412 1.0 97.68 ? 409 ARG A NH1 1 O49373 UNP 409 R ATOM 3294 N NH2 . ARG A 1 409 ? -8.627 6.790 -8.395 1.0 97.68 ? 409 ARG A NH2 1 O49373 UNP 409 R ATOM 3295 C CZ . ARG A 1 409 ? -7.943 6.579 -9.483 1.0 97.68 ? 409 ARG A CZ 1 O49373 UNP 409 R ATOM 3296 N N . MET A 1 410 ? -6.325 2.728 -16.129 1.0 97.95 ? 410 MET A N 1 O49373 UNP 410 M ATOM 3297 C CA . MET A 1 410 ? -6.007 2.550 -17.546 1.0 97.95 ? 410 MET A CA 1 O49373 UNP 410 M ATOM 3298 C C . MET A 1 410 ? -7.149 1.856 -18.284 1.0 97.95 ? 410 MET A C 1 O49373 UNP 410 M ATOM 3299 C CB . MET A 1 410 ? -4.710 1.752 -17.721 1.0 97.95 ? 410 MET A CB 1 O49373 UNP 410 M ATOM 3300 O O . MET A 1 410 ? -7.436 0.684 -18.026 1.0 97.95 ? 410 MET A O 1 O49373 UNP 410 M ATOM 3301 C CG . MET A 1 410 ? -3.454 2.512 -17.298 1.0 97.95 ? 410 MET A CG 1 O49373 UNP 410 M ATOM 3302 S SD . MET A 1 410 ? -3.174 4.095 -18.147 1.0 97.95 ? 410 MET A SD 1 O49373 UNP 410 M ATOM 3303 C CE . MET A 1 410 ? -3.769 5.269 -16.907 1.0 97.95 ? 410 MET A CE 1 O49373 UNP 410 M ATOM 3304 N N . ARG A 1 411 ? -7.744 2.544 -19.263 1.0 97.71 ? 411 ARG A N 1 O49373 UNP 411 R ATOM 3305 C CA . ARG A 1 411 ? -8.802 1.977 -20.113 1.0 97.71 ? 411 ARG A CA 1 O49373 UNP 411 R ATOM 3306 C C . ARG A 1 411 ? -8.335 0.770 -20.921 1.0 97.71 ? 411 ARG A C 1 O49373 UNP 411 R ATOM 3307 C CB . ARG A 1 411 ? -9.387 3.058 -21.030 1.0 97.71 ? 411 ARG A CB 1 O49373 UNP 411 R ATOM 3308 O O . ARG A 1 411 ? -9.048 -0.222 -20.994 1.0 97.71 ? 411 ARG A O 1 O49373 UNP 411 R ATOM 3309 C CG . ARG A 1 411 ? -10.198 4.082 -20.224 1.0 97.71 ? 411 ARG A CG 1 O49373 UNP 411 R ATOM 3310 C CD . ARG A 1 411 ? -10.924 5.045 -21.157 1.0 97.71 ? 411 ARG A CD 1 O49373 UNP 411 R ATOM 3311 N NE . ARG A 1 411 ? -10.022 6.063 -21.705 1.0 97.71 ? 411 ARG A NE 1 O49373 UNP 411 R ATOM 3312 N NH1 . ARG A 1 411 ? -11.393 6.749 -23.411 1.0 97.71 ? 411 ARG A NH1 1 O49373 UNP 411 R ATOM 3313 N NH2 . ARG A 1 411 ? -9.387 7.730 -23.044 1.0 97.71 ? 411 ARG A NH2 1 O49373 UNP 411 R ATOM 3314 C CZ . ARG A 1 411 ? -10.285 6.845 -22.724 1.0 97.71 ? 411 ARG A CZ 1 O49373 UNP 411 R ATOM 3315 N N . ALA A 1 412 ? -7.090 0.784 -21.399 1.0 96.95 ? 412 ALA A N 1 O49373 UNP 412 A ATOM 3316 C CA . ALA A 1 412 ? -6.480 -0.367 -22.071 1.0 96.95 ? 412 ALA A CA 1 O49373 UNP 412 A ATOM 3317 C C . ALA A 1 412 ? -6.381 -1.629 -21.182 1.0 96.95 ? 412 ALA A C 1 O49373 UNP 412 A ATOM 3318 C CB . ALA A 1 412 ? -5.093 0.059 -22.561 1.0 96.95 ? 412 ALA A CB 1 O49373 UNP 412 A ATOM 3319 O O . ALA A 1 412 ? -6.240 -2.732 -21.698 1.0 96.95 ? 412 ALA A O 1 O49373 UNP 412 A ATOM 3320 N N . VAL A 1 413 ? -6.450 -1.484 -19.851 1.0 97.55 ? 413 VAL A N 1 O49373 UNP 413 V ATOM 3321 C CA . VAL A 1 413 ? -6.339 -2.597 -18.889 1.0 97.55 ? 413 VAL A CA 1 O49373 UNP 413 V ATOM 3322 C C . VAL A 1 413 ? -7.703 -3.004 -18.321 1.0 97.55 ? 413 VAL A C 1 O49373 UNP 413 V ATOM 3323 C CB . VAL A 1 413 ? -5.356 -2.225 -17.757 1.0 97.55 ? 413 VAL A CB 1 O49373 UNP 413 V ATOM 3324 O O . VAL A 1 413 ? -7.936 -4.190 -18.067 1.0 97.55 ? 413 VAL A O 1 O49373 UNP 413 V ATOM 3325 C CG1 . VAL A 1 413 ? -5.148 -3.377 -16.764 1.0 97.55 ? 413 VAL A CG1 1 O49373 UNP 413 V ATOM 3326 C CG2 . VAL A 1 413 ? -3.974 -1.852 -18.317 1.0 97.55 ? 413 VAL A CG2 1 O49373 UNP 413 V ATOM 3327 N N . TRP A 1 414 ? -8.594 -2.032 -18.105 1.0 97.57 ? 414 TRP A N 1 O49373 UNP 414 W ATOM 3328 C CA . TRP A 1 414 ? -9.846 -2.204 -17.358 1.0 97.57 ? 414 TRP A CA 1 O49373 UNP 414 W ATOM 3329 C C . TRP A 1 414 ? -11.124 -1.892 -18.151 1.0 97.57 ? 414 TRP A C 1 O49373 UNP 414 W ATOM 3330 C CB . TRP A 1 414 ? -9.761 -1.371 -16.072 1.0 97.57 ? 414 TRP A CB 1 O49373 UNP 414 W ATOM 3331 O O . TRP A 1 414 ? -12.209 -2.069 -17.603 1.0 97.57 ? 414 TRP A O 1 O49373 UNP 414 W ATOM 3332 C CG . TRP A 1 414 ? -8.717 -1.821 -15.101 1.0 97.57 ? 414 TRP A CG 1 O49373 UNP 414 W ATOM 3333 C CD1 . TRP A 1 414 ? -7.540 -1.204 -14.861 1.0 97.57 ? 414 TRP A CD1 1 O49373 UNP 414 W ATOM 3334 C CD2 . TRP A 1 414 ? -8.736 -2.999 -14.244 1.0 97.57 ? 414 TRP A CD2 1 O49373 UNP 414 W ATOM 3335 C CE2 . TRP A 1 414 ? -7.528 -3.022 -13.483 1.0 97.57 ? 414 TRP A CE2 1 O49373 UNP 414 W ATOM 3336 C CE3 . TRP A 1 414 ? -9.667 -4.034 -14.015 1.0 97.57 ? 414 TRP A CE3 1 O49373 UNP 414 W ATOM 3337 N NE1 . TRP A 1 414 ? -6.831 -1.910 -13.909 1.0 97.57 ? 414 TRP A NE1 1 O49373 UNP 414 W ATOM 3338 C CH2 . TRP A 1 414 ? -8.218 -5.035 -12.323 1.0 97.57 ? 414 TRP A CH2 1 O49373 UNP 414 W ATOM 3339 C CZ2 . TRP A 1 414 ? -7.272 -4.015 -12.527 1.0 97.57 ? 414 TRP A CZ2 1 O49373 UNP 414 W ATOM 3340 C CZ3 . TRP A 1 414 ? -9.410 -5.043 -13.067 1.0 97.57 ? 414 TRP A CZ3 1 O49373 UNP 414 W ATOM 3341 N N . GLY A 1 415 ? -11.013 -1.477 -19.416 1.0 97.04 ? 415 GLY A N 1 O49373 UNP 415 G ATOM 3342 C CA . GLY A 1 415 ? -12.135 -1.070 -20.268 1.0 97.04 ? 415 GLY A CA 1 O49373 UNP 415 G ATOM 3343 C C . GLY A 1 415 ? -12.517 0.407 -20.116 1.0 97.04 ? 415 GLY A C 1 O49373 UNP 415 G ATOM 3344 O O . GLY A 1 415 ? -11.931 1.142 -19.324 1.0 97.04 ? 415 GLY A O 1 O49373 UNP 415 G ATOM 3345 N N . GLU A 1 416 ? -13.513 0.863 -20.880 1.0 97.42 ? 416 GLU A N 1 O49373 UNP 416 E ATOM 3346 C CA . GLU A 1 416 ? -13.945 2.275 -20.883 1.0 97.42 ? 416 GLU A CA 1 O49373 UNP 416 E ATOM 3347 C C . GLU A 1 416 ? -14.479 2.755 -19.527 1.0 97.42 ? 416 GLU A C 1 O49373 UNP 416 E ATOM 3348 C CB . GLU A 1 416 ? -15.030 2.495 -21.950 1.0 97.42 ? 416 GLU A CB 1 O49373 UNP 416 E ATOM 3349 O O . GLU A 1 416 ? -14.313 3.917 -19.164 1.0 97.42 ? 416 GLU A O 1 O49373 UNP 416 E ATOM 3350 C CG . GLU A 1 416 ? -14.500 2.426 -23.389 1.0 97.42 ? 416 GLU A CG 1 O49373 UNP 416 E ATOM 3351 C CD . GLU A 1 416 ? -13.364 3.432 -23.661 1.0 97.42 ? 416 GLU A CD 1 O49373 UNP 416 E ATOM 3352 O OE1 . GLU A 1 416 ? -12.348 3.014 -24.252 1.0 97.42 ? 416 GLU A OE1 1 O49373 UNP 416 E ATOM 3353 O OE2 . GLU A 1 416 ? -13.444 4.612 -23.232 1.0 97.42 ? 416 GLU A OE2 1 O49373 UNP 416 E ATOM 3354 N N . ASP A 1 417 ? -15.063 1.859 -18.733 1.0 97.54 ? 417 ASP A N 1 O49373 UNP 417 D ATOM 3355 C CA . ASP A 1 417 ? -15.564 2.165 -17.396 1.0 97.54 ? 417 ASP A CA 1 O49373 UNP 417 D ATOM 3356 C C . ASP A 1 417 ? -14.462 2.114 -16.318 1.0 97.54 ? 417 ASP A C 1 O49373 UNP 417 D ATOM 3357 C CB . ASP A 1 417 ? -16.822 1.317 -17.082 1.0 97.54 ? 417 ASP A CB 1 O49373 UNP 417 D ATOM 3358 O O . ASP A 1 417 ? -14.789 2.120 -15.135 1.0 97.54 ? 417 ASP A O 1 O49373 UNP 417 D ATOM 3359 C CG . ASP A 1 417 ? -16.602 -0.199 -17.038 1.0 97.54 ? 417 ASP A CG 1 O49373 UNP 417 D ATOM 3360 O OD1 . ASP A 1 417 ? -15.492 -0.638 -17.403 1.0 97.54 ? 417 ASP A OD1 1 O49373 UNP 417 D ATOM 3361 O OD2 . ASP A 1 417 ? -17.498 -0.940 -16.558 1.0 97.54 ? 417 ASP A OD2 1 O49373 UNP 417 D ATOM 3362 N N . ALA A 1 418 ? -13.166 2.103 -16.670 1.0 97.51 ? 418 ALA A N 1 O49373 UNP 418 A ATOM 3363 C CA . ALA A 1 418 ? -12.039 1.985 -15.731 1.0 97.51 ? 418 ALA A CA 1 O49373 UNP 418 A ATOM 3364 C C . ALA A 1 418 ? -12.070 2.980 -14.555 1.0 97.51 ? 418 ALA A C 1 O49373 UNP 418 A ATOM 3365 C CB . ALA A 1 418 ? -10.726 2.179 -16.504 1.0 97.51 ? 418 ALA A CB 1 O49373 UNP 418 A ATOM 3366 O O . ALA A 1 418 ? -11.606 2.650 -13.463 1.0 97.51 ? 418 ALA A O 1 O49373 UNP 418 A ATOM 3367 N N . SER A 1 419 ? -12.606 4.187 -14.740 1.0 96.07 ? 419 SER A N 1 O49373 UNP 419 S ATOM 3368 C CA . SER A 1 419 ? -12.709 5.195 -13.676 1.0 96.07 ? 419 SER A CA 1 O49373 UNP 419 S ATOM 3369 C C . SER A 1 419 ? -13.899 4.993 -12.733 1.0 96.07 ? 419 SER A C 1 O49373 UNP 419 S ATOM 3370 C CB . SER A 1 419 ? -12.766 6.591 -14.297 1.0 96.07 ? 419 SER A CB 1 O49373 UNP 419 S ATOM 3371 O O . SER A 1 419 ? -13.963 5.661 -11.705 1.0 96.07 ? 419 SER A O 1 O49373 UNP 419 S ATOM 3372 O OG . SER A 1 419 ? -13.900 6.716 -15.132 1.0 96.07 ? 419 SER A OG 1 O49373 UNP 419 S ATOM 3373 N N . GLN A 1 420 ? -14.847 4.115 -13.072 1.0 97.83 ? 420 GLN A N 1 O49373 UNP 420 Q ATOM 3374 C CA . GLN A 1 420 ? -16.041 3.852 -12.269 1.0 97.83 ? 420 GLN A CA 1 O49373 UNP 420 Q ATOM 3375 C C . GLN A 1 420 ? -15.751 2.834 -11.167 1.0 97.83 ? 420 GLN A C 1 O49373 UNP 420 Q ATOM 3376 C CB . GLN A 1 420 ? -17.195 3.340 -13.144 1.0 97.83 ? 420 GLN A CB 1 O49373 UNP 420 Q ATOM 3377 O O . GLN A 1 420 ? -15.052 1.843 -11.402 1.0 97.83 ? 420 GLN A O 1 O49373 UNP 420 Q ATOM 3378 C CG . GLN A 1 420 ? -17.600 4.311 -14.262 1.0 97.83 ? 420 GLN A CG 1 O49373 UNP 420 Q ATOM 3379 C CD . GLN A 1 420 ? -18.780 3.795 -15.082 1.0 97.83 ? 420 GLN A CD 1 O49373 UNP 420 Q ATOM 3380 N NE2 . GLN A 1 420 ? -19.158 4.483 -16.136 1.0 97.83 ? 420 GLN A NE2 1 O49373 UNP 420 Q ATOM 3381 O OE1 . GLN A 1 420 ? -19.377 2.767 -14.813 1.0 97.83 ? 420 GLN A OE1 1 O49373 UNP 420 Q ATOM 3382 N N . PHE A 1 421 ? -16.347 3.048 -9.995 1.0 98.50 ? 421 PHE A N 1 O49373 UNP 421 F ATOM 3383 C CA . PHE A 1 421 ? -16.378 2.073 -8.910 1.0 98.50 ? 421 PHE A CA 1 O49373 UNP 421 F ATOM 3384 C C . PHE A 1 421 ? -17.454 1.023 -9.192 1.0 98.50 ? 421 PHE A C 1 O49373 UNP 421 F ATOM 3385 C CB . PHE A 1 421 ? -16.624 2.812 -7.592 1.0 98.50 ? 421 PHE A CB 1 O49373 UNP 421 F ATOM 3386 O O . PHE A 1 421 ? -18.643 1.296 -9.073 1.0 98.50 ? 421 PHE A O 1 O49373 UNP 421 F ATOM 3387 C CG . PHE A 1 421 ? -16.671 1.902 -6.382 1.0 98.50 ? 421 PHE A CG 1 O49373 UNP 421 F ATOM 3388 C CD1 . PHE A 1 421 ? -17.875 1.709 -5.682 1.0 98.50 ? 421 PHE A CD1 1 O49373 UNP 421 F ATOM 3389 C CD2 . PHE A 1 421 ? -15.507 1.249 -5.943 1.0 98.50 ? 421 PHE A CD2 1 O49373 UNP 421 F ATOM 3390 C CE1 . PHE A 1 421 ? -17.906 0.898 -4.536 1.0 98.50 ? 421 PHE A CE1 1 O49373 UNP 421 F ATOM 3391 C CE2 . PHE A 1 421 ? -15.550 0.402 -4.823 1.0 98.50 ? 421 PHE A CE2 1 O49373 UNP 421 F ATOM 3392 C CZ . PHE A 1 421 ? -16.745 0.233 -4.111 1.0 98.50 ? 421 PHE A CZ 1 O49373 UNP 421 F ATOM 3393 N N . LYS A 1 422 ? -17.026 -0.167 -9.613 1.0 98.05 ? 422 LYS A N 1 O49373 UNP 422 K ATOM 3394 C CA . LYS A 1 422 ? -17.899 -1.265 -10.036 1.0 98.05 ? 422 LYS A CA 1 O49373 UNP 422 K ATOM 3395 C C . LYS A 1 422 ? -17.442 -2.593 -9.418 1.0 98.05 ? 422 LYS A C 1 O49373 UNP 422 K ATOM 3396 C CB . LYS A 1 422 ? -17.894 -1.275 -11.563 1.0 98.05 ? 422 LYS A CB 1 O49373 UNP 422 K ATOM 3397 O O . LYS A 1 422 ? -16.637 -3.307 -10.029 1.0 98.05 ? 422 LYS A O 1 O49373 UNP 422 K ATOM 3398 C CG . LYS A 1 422 ? -18.911 -2.242 -12.177 1.0 98.05 ? 422 LYS A CG 1 O49373 UNP 422 K ATOM 3399 C CD . LYS A 1 422 ? -18.724 -2.181 -13.693 1.0 98.05 ? 422 LYS A CD 1 O49373 UNP 422 K ATOM 3400 C CE . LYS A 1 422 ? -19.805 -2.925 -14.468 1.0 98.05 ? 422 LYS A CE 1 O49373 UNP 422 K ATOM 3401 N NZ . LYS A 1 422 ? -19.506 -2.803 -15.916 1.0 98.05 ? 422 LYS A NZ 1 O49373 UNP 422 K ATOM 3402 N N . PRO A 1 423 ? -17.927 -2.943 -8.213 1.0 98.32 ? 423 PRO A N 1 O49373 UNP 423 P ATOM 3403 C CA . PRO A 1 423 ? -17.608 -4.209 -7.547 1.0 98.32 ? 423 PRO A CA 1 O49373 UNP 423 P ATOM 3404 C C . PRO A 1 423 ? -17.861 -5.450 -8.414 1.0 98.32 ? 423 PRO A C 1 O49373 UNP 423 P ATOM 3405 C CB . PRO A 1 423 ? -18.503 -4.237 -6.308 1.0 98.32 ? 423 PRO A CB 1 O49373 UNP 423 P ATOM 3406 O O . PRO A 1 423 ? -17.153 -6.446 -8.289 1.0 98.32 ? 423 PRO A O 1 O49373 UNP 423 P ATOM 3407 C CG . PRO A 1 423 ? -18.702 -2.760 -5.983 1.0 98.32 ? 423 PRO A CG 1 O49373 UNP 423 P ATOM 3408 C CD . PRO A 1 423 ? -18.781 -2.121 -7.363 1.0 98.32 ? 423 PRO A CD 1 O49373 UNP 423 P ATOM 3409 N N . GLU A 1 424 ? -18.812 -5.378 -9.349 1.0 97.67 ? 424 GLU A N 1 O49373 UNP 424 E ATOM 3410 C CA . GLU A 1 424 ? -19.164 -6.450 -10.284 1.0 97.67 ? 424 GLU A CA 1 O49373 UNP 424 E ATOM 3411 C C . GLU A 1 424 ? -17.987 -6.899 -11.167 1.0 97.67 ? 424 GLU A C 1 O49373 UNP 424 E ATOM 3412 C CB . GLU A 1 424 ? -20.344 -6.021 -11.178 1.0 97.67 ? 424 GLU A CB 1 O49373 UNP 424 E ATOM 3413 O O . GLU A 1 424 ? -18.006 -8.018 -11.670 1.0 97.67 ? 424 GLU A O 1 O49373 UNP 424 E ATOM 3414 C CG . GLU A 1 424 ? -21.677 -5.787 -10.442 1.0 97.67 ? 424 GLU A CG 1 O49373 UNP 424 E ATOM 3415 C CD . GLU A 1 424 ? -21.745 -4.507 -9.595 1.0 97.67 ? 424 GLU A CD 1 O49373 UNP 424 E ATOM 3416 O OE1 . GLU A 1 424 ? -22.666 -4.439 -8.742 1.0 97.67 ? 424 GLU A OE1 1 O49373 UNP 424 E ATOM 3417 O OE2 . GLU A 1 424 ? -20.886 -3.617 -9.771 1.0 97.67 ? 424 GLU A OE2 1 O49373 UNP 424 E ATOM 3418 N N . ARG A 1 425 ? -16.923 -6.089 -11.324 1.0 97.17 ? 425 ARG A N 1 O49373 UNP 425 R ATOM 3419 C CA . ARG A 1 425 ? -15.687 -6.512 -12.021 1.0 97.17 ? 425 ARG A CA 1 O49373 UNP 425 R ATOM 3420 C C . ARG A 1 425 ? -15.034 -7.744 -11.404 1.0 97.17 ? 425 ARG A C 1 O49373 UNP 425 R ATOM 3421 C CB . ARG A 1 425 ? -14.635 -5.401 -11.975 1.0 97.17 ? 425 ARG A CB 1 O49373 UNP 425 R ATOM 3422 O O . ARG A 1 425 ? -14.297 -8.443 -12.096 1.0 97.17 ? 425 ARG A O 1 O49373 UNP 425 R ATOM 3423 C CG . ARG A 1 425 ? -14.979 -4.220 -12.872 1.0 97.17 ? 425 ARG A CG 1 O49373 UNP 425 R ATOM 3424 C CD . ARG A 1 425 ? -13.849 -3.192 -12.760 1.0 97.17 ? 425 ARG A CD 1 O49373 UNP 425 R ATOM 3425 N NE . ARG A 1 425 ? -14.387 -1.836 -12.828 1.0 97.17 ? 425 ARG A NE 1 O49373 UNP 425 R ATOM 3426 N NH1 . ARG A 1 425 ? -14.658 -1.730 -15.088 1.0 97.17 ? 425 ARG A NH1 1 O49373 UNP 425 R ATOM 3427 N NH2 . ARG A 1 425 ? -15.440 -0.092 -13.750 1.0 97.17 ? 425 ARG A NH2 1 O49373 UNP 425 R ATOM 3428 C CZ . ARG A 1 425 ? -14.833 -1.225 -13.900 1.0 97.17 ? 425 ARG A CZ 1 O49373 UNP 425 R ATOM 3429 N N . TRP A 1 426 ? -15.276 -7.970 -10.118 1.0 97.85 ? 426 TRP A N 1 O49373 UNP 426 W ATOM 3430 C CA . TRP A 1 426 ? -14.637 -8.995 -9.298 1.0 97.85 ? 426 TRP A CA 1 O49373 UNP 426 W ATOM 3431 C C . TRP A 1 426 ? -15.534 -10.205 -9.065 1.0 97.85 ? 426 TRP A C 1 O49373 UNP 426 W ATOM 3432 C CB . TRP A 1 426 ? -14.232 -8.359 -7.973 1.0 97.85 ? 426 TRP A CB 1 O49373 UNP 426 W ATOM 3433 O O . TRP A 1 426 ? -15.196 -11.059 -8.250 1.0 97.85 ? 426 TRP A O 1 O49373 UNP 426 W ATOM 3434 C CG . TRP A 1 426 ? -13.373 -7.152 -8.136 1.0 97.85 ? 426 TRP A CG 1 O49373 UNP 426 W ATOM 3435 C CD1 . TRP A 1 426 ? -13.812 -5.878 -8.204 1.0 97.85 ? 426 TRP A CD1 1 O49373 UNP 426 W ATOM 3436 C CD2 . TRP A 1 426 ? -11.936 -7.096 -8.347 1.0 97.85 ? 426 TRP A CD2 1 O49373 UNP 426 W ATOM 3437 C CE2 . TRP A 1 426 ? -11.572 -5.732 -8.530 1.0 97.85 ? 426 TRP A CE2 1 O49373 UNP 426 W ATOM 3438 C CE3 . TRP A 1 426 ? -10.904 -8.058 -8.406 1.0 97.85 ? 426 TRP A CE3 1 O49373 UNP 426 W ATOM 3439 N NE1 . TRP A 1 426 ? -12.755 -5.041 -8.476 1.0 97.85 ? 426 TRP A NE1 1 O49373 UNP 426 W ATOM 3440 C CH2 . TRP A 1 426 ? -9.248 -6.308 -8.790 1.0 97.85 ? 426 TRP A CH2 1 O49373 UNP 426 W ATOM 3441 C CZ2 . TRP A 1 426 ? -10.253 -5.334 -8.743 1.0 97.85 ? 426 TRP A CZ2 1 O49373 UNP 426 W ATOM 3442 C CZ3 . TRP A 1 426 ? -9.569 -7.666 -8.617 1.0 97.85 ? 426 TRP A CZ3 1 O49373 UNP 426 W ATOM 3443 N N . ILE A 1 427 ? -16.668 -10.281 -9.760 1.0 97.53 ? 427 ILE A N 1 O49373 UNP 427 I ATOM 3444 C CA . ILE A 1 427 ? -17.660 -11.339 -9.602 1.0 97.53 ? 427 ILE A CA 1 O49373 UNP 427 I ATOM 3445 C C . ILE A 1 427 ? -17.686 -12.154 -10.894 1.0 97.53 ? 427 ILE A C 1 O49373 UNP 427 I ATOM 3446 C CB . ILE A 1 427 ? -19.036 -10.747 -9.228 1.0 97.53 ? 427 ILE A CB 1 O49373 UNP 427 I ATOM 3447 O O . ILE A 1 427 ? -17.788 -11.595 -11.987 1.0 97.53 ? 427 ILE A O 1 O49373 UNP 427 I ATOM 3448 C CG1 . ILE A 1 427 ? -18.962 -9.658 -8.127 1.0 97.53 ? 427 ILE A CG1 1 O49373 UNP 427 I ATOM 3449 C CG2 . ILE A 1 427 ? -19.992 -11.874 -8.803 1.0 97.53 ? 427 ILE A CG2 1 O49373 UNP 427 I ATOM 3450 C CD1 . ILE A 1 427 ? -18.452 -10.121 -6.759 1.0 97.53 ? 427 ILE A CD1 1 O49373 UNP 427 I ATOM 3451 N N . SER A 1 428 ? -17.512 -13.469 -10.790 1.0 96.01 ? 428 SER A N 1 O49373 UNP 428 S ATOM 3452 C CA . SER A 1 428 ? -17.602 -14.377 -11.935 1.0 96.01 ? 428 SER A CA 1 O49373 UNP 428 S ATOM 3453 C C . SER A 1 428 ? -19.059 -14.694 -12.270 1.0 96.01 ? 428 SER A C 1 O49373 UNP 428 S ATOM 3454 C CB . SER A 1 428 ? -16.773 -15.644 -11.692 1.0 96.01 ? 428 SER A CB 1 O49373 UNP 428 S ATOM 3455 O O . SER A 1 428 ? -19.959 -14.481 -11.461 1.0 96.01 ? 428 SER A O 1 O49373 UNP 428 S ATOM 3456 O OG . SER A 1 428 ? -16.994 -16.186 -10.412 1.0 96.01 ? 428 SER A OG 1 O49373 UNP 428 S ATOM 3457 N N . GLU A 1 429 ? -19.304 -15.246 -13.459 1.0 93.65 ? 429 GLU A N 1 O49373 UNP 429 E ATOM 3458 C CA . GLU A 1 429 ? -20.657 -15.593 -13.926 1.0 93.65 ? 429 GLU A CA 1 O49373 UNP 429 E ATOM 3459 C C . GLU A 1 429 ? -21.385 -16.576 -12.994 1.0 93.65 ? 429 GLU A C 1 O49373 UNP 429 E ATOM 3460 C CB . GLU A 1 429 ? -20.558 -16.201 -15.331 1.0 93.65 ? 429 GLU A CB 1 O49373 UNP 429 E ATOM 3461 O O . GLU A 1 429 ? -22.603 -16.522 -12.863 1.0 93.65 ? 429 GLU A O 1 O49373 UNP 429 E ATOM 3462 C CG . GLU A 1 429 ? -20.044 -15.191 -16.369 1.0 93.65 ? 429 GLU A CG 1 O49373 UNP 429 E ATOM 3463 C CD . GLU A 1 429 ? -19.881 -15.792 -17.773 1.0 93.65 ? 429 GLU A CD 1 O49373 UNP 429 E ATOM 3464 O OE1 . GLU A 1 429 ? -19.512 -15.007 -18.674 1.0 93.65 ? 429 GLU A OE1 1 O49373 UNP 429 E ATOM 3465 O OE2 . GLU A 1 429 ? -20.061 -17.021 -17.920 1.0 93.65 ? 429 GLU A OE2 1 O49373 UNP 429 E ATOM 3466 N N . ASN A 1 430 ? -20.642 -17.433 -12.287 1.0 93.89 ? 430 ASN A N 1 O49373 UNP 430 N ATOM 3467 C CA . ASN A 1 430 ? -21.177 -18.358 -11.282 1.0 93.89 ? 430 ASN A CA 1 O49373 UNP 430 N ATOM 3468 C C . ASN A 1 430 ? -21.374 -17.730 -9.883 1.0 93.89 ? 430 ASN A C 1 O49373 UNP 430 N ATOM 3469 C CB . ASN A 1 430 ? -20.292 -19.619 -11.242 1.0 93.89 ? 430 ASN A CB 1 O49373 UNP 430 N ATOM 3470 O O . ASN A 1 430 ? -21.610 -18.458 -8.923 1.0 93.89 ? 430 ASN A O 1 O49373 UNP 430 N ATOM 3471 C CG . ASN A 1 430 ? -18.907 -19.378 -10.670 1.0 93.89 ? 430 ASN A CG 1 O49373 UNP 430 N ATOM 3472 N ND2 . ASN A 1 430 ? -18.115 -20.409 -10.510 1.0 93.89 ? 430 ASN A ND2 1 O49373 UNP 430 N ATOM 3473 O OD1 . ASN A 1 430 ? -18.491 -18.264 -10.394 1.0 93.89 ? 430 ASN A OD1 1 O49373 UNP 430 N ATOM 3474 N N . GLY A 1 431 ? -21.225 -16.409 -9.738 1.0 91.20 ? 431 GLY A N 1 O49373 UNP 431 G ATOM 3475 C CA . GLY A 1 431 ? -21.393 -15.690 -8.471 1.0 91.20 ? 431 GLY A CA 1 O49373 UNP 431 G ATOM 3476 C C . GLY A 1 431 ? -20.205 -15.770 -7.505 1.0 91.20 ? 431 GLY A C 1 O49373 UNP 431 G ATOM 3477 O O . GLY A 1 431 ? -20.292 -15.242 -6.401 1.0 91.20 ? 431 GLY A O 1 O49373 UNP 431 G ATOM 3478 N N . GLY A 1 432 ? -19.101 -16.416 -7.892 1.0 94.11 ? 432 GLY A N 1 O49373 UNP 432 G ATOM 3479 C CA . GLY A 1 432 ? -17.864 -16.472 -7.110 1.0 94.11 ? 432 GLY A CA 1 O49373 UNP 432 G ATOM 3480 C C . GLY A 1 432 ? -16.962 -15.243 -7.283 1.0 94.11 ? 432 GLY A C 1 O49373 UNP 432 G ATOM 3481 O O . GLY A 1 432 ? -17.259 -14.314 -8.033 1.0 94.11 ? 432 GLY A O 1 O49373 UNP 432 G ATOM 3482 N N . ILE A 1 433 ? -15.817 -15.248 -6.594 1.0 94.70 ? 433 ILE A N 1 O49373 UNP 433 I ATOM 3483 C CA . ILE A 1 433 ? -14.780 -14.223 -6.781 1.0 94.70 ? 433 ILE A CA 1 O49373 UNP 433 I ATOM 3484 C C . ILE A 1 433 ? -14.063 -14.480 -8.112 1.0 94.70 ? 433 ILE A C 1 O49373 UNP 433 I ATOM 3485 C CB . ILE A 1 433 ? -13.784 -14.182 -5.596 1.0 94.70 ? 433 ILE A CB 1 O49373 UNP 433 I ATOM 3486 O O . ILE A 1 433 ? -13.397 -15.503 -8.287 1.0 94.70 ? 433 ILE A O 1 O49373 UNP 433 I ATOM 3487 C CG1 . ILE A 1 433 ? -14.508 -13.844 -4.272 1.0 94.70 ? 433 ILE A CG1 1 O49373 UNP 433 I ATOM 3488 C CG2 . ILE A 1 433 ? -12.674 -13.144 -5.869 1.0 94.70 ? 433 ILE A CG2 1 O49373 UNP 433 I ATOM 3489 C CD1 . ILE A 1 433 ? -13.661 -14.064 -3.012 1.0 94.70 ? 433 ILE A CD1 1 O49373 UNP 433 I ATOM 3490 N N . LYS A 1 434 ? -14.131 -13.517 -9.030 1.0 95.62 ? 434 LYS A N 1 O49373 UNP 434 K ATOM 3491 C CA . LYS A 1 434 ? -13.339 -13.508 -10.260 1.0 95.62 ? 434 LYS A CA 1 O49373 UNP 434 K ATOM 3492 C C . LYS A 1 434 ? -11.883 -13.180 -9.939 1.0 95.62 ? 434 LYS A C 1 O49373 UNP 434 K ATOM 3493 C CB . LYS A 1 434 ? -13.923 -12.492 -11.246 1.0 95.62 ? 434 LYS A CB 1 O49373 UNP 434 K ATOM 3494 O O . LYS A 1 434 ? -11.569 -12.131 -9.378 1.0 95.62 ? 434 LYS A O 1 O49373 UNP 434 K ATOM 3495 C CG . LYS A 1 434 ? -13.272 -12.592 -12.630 1.0 95.62 ? 434 LYS A CG 1 O49373 UNP 434 K ATOM 3496 C CD . LYS A 1 434 ? -13.628 -11.345 -13.432 1.0 95.62 ? 434 LYS A CD 1 O49373 UNP 434 K ATOM 3497 C CE . LYS A 1 434 ? -13.088 -11.434 -14.855 1.0 95.62 ? 434 LYS A CE 1 O49373 UNP 434 K ATOM 3498 N NZ . LYS A 1 434 ? -13.047 -10.086 -15.452 1.0 95.62 ? 434 LYS A NZ 1 O49373 UNP 434 K ATOM 3499 N N . HIS A 1 435 ? -10.974 -14.060 -10.347 1.0 92.84 ? 435 HIS A N 1 O49373 UNP 435 H ATOM 3500 C CA . HIS A 1 435 ? -9.545 -13.813 -10.218 1.0 92.84 ? 435 HIS A CA 1 O49373 UNP 435 H ATOM 3501 C C . HIS A 1 435 ? -9.035 -12.914 -11.353 1.0 92.84 ? 435 HIS A C 1 O49373 UNP 435 H ATOM 3502 C CB . HIS A 1 435 ? -8.792 -15.145 -10.161 1.0 92.84 ? 435 HIS A CB 1 O49373 UNP 435 H ATOM 3503 O O . HIS A 1 435 ? -9.057 -13.304 -12.518 1.0 92.84 ? 435 HIS A O 1 O49373 UNP 435 H ATOM 3504 C CG . HIS A 1 435 ? -7.326 -14.952 -9.878 1.0 92.84 ? 435 HIS A CG 1 O49373 UNP 435 H ATOM 3505 C CD2 . HIS A 1 435 ? -6.296 -15.011 -10.779 1.0 92.84 ? 435 HIS A CD2 1 O49373 UNP 435 H ATOM 3506 N ND1 . HIS A 1 435 ? -6.783 -14.632 -8.658 1.0 92.84 ? 435 HIS A ND1 1 O49373 UNP 435 H ATOM 3507 C CE1 . HIS A 1 435 ? -5.455 -14.504 -8.818 1.0 92.84 ? 435 HIS A CE1 1 O49373 UNP 435 H ATOM 3508 N NE2 . HIS A 1 435 ? -5.108 -14.732 -10.092 1.0 92.84 ? 435 HIS A NE2 1 O49373 UNP 435 H ATOM 3509 N N . GLU A 1 436 ? -8.524 -11.734 -11.005 1.0 94.25 ? 436 GLU A N 1 O49373 UNP 436 E ATOM 3510 C CA . GLU A 1 436 ? -7.752 -10.896 -11.926 1.0 94.25 ? 436 GLU A CA 1 O49373 UNP 436 E ATOM 3511 C C . GLU A 1 436 ? -6.246 -11.144 -11.734 1.0 94.25 ? 436 GLU A C 1 O49373 UNP 436 E ATOM 3512 C CB . GLU A 1 436 ? -8.080 -9.410 -11.732 1.0 94.25 ? 436 GLU A CB 1 O49373 UNP 436 E ATOM 3513 O O . GLU A 1 436 ? -5.781 -11.204 -10.589 1.0 94.25 ? 436 GLU A O 1 O49373 UNP 436 E ATOM 3514 C CG . GLU A 1 436 ? -9.467 -9.025 -12.274 1.0 94.25 ? 436 GLU A CG 1 O49373 UNP 436 E ATOM 3515 C CD . GLU A 1 436 ? -9.579 -9.088 -13.811 1.0 94.25 ? 436 GLU A CD 1 O49373 UNP 436 E ATOM 3516 O OE1 . GLU A 1 436 ? -10.687 -9.376 -14.322 1.0 94.25 ? 436 GLU A OE1 1 O49373 UNP 436 E ATOM 3517 O OE2 . GLU A 1 436 ? -8.578 -8.797 -14.518 1.0 94.25 ? 436 GLU A OE2 1 O49373 UNP 436 E ATOM 3518 N N . PRO A 1 437 ? -5.457 -11.239 -12.822 1.0 95.37 ? 437 PRO A N 1 O49373 UNP 437 P ATOM 3519 C CA . PRO A 1 437 ? -4.011 -11.388 -12.723 1.0 95.37 ? 437 PRO A CA 1 O49373 UNP 437 P ATOM 3520 C C . PRO A 1 437 ? -3.361 -10.290 -11.868 1.0 95.37 ? 437 PRO A C 1 O49373 UNP 437 P ATOM 3521 C CB . PRO A 1 437 ? -3.498 -11.352 -14.164 1.0 95.37 ? 437 PRO A CB 1 O49373 UNP 437 P ATOM 3522 O O . PRO A 1 437 ? -3.604 -9.097 -12.067 1.0 95.37 ? 437 PRO A O 1 O49373 UNP 437 P ATOM 3523 C CG . PRO A 1 437 ? -4.686 -11.823 -14.998 1.0 95.37 ? 437 PRO A CG 1 O49373 UNP 437 P ATOM 3524 C CD . PRO A 1 437 ? -5.892 -11.317 -14.212 1.0 95.37 ? 437 PRO A CD 1 O49373 UNP 437 P ATOM 3525 N N . SER A 1 438 ? -2.459 -10.671 -10.957 1.0 93.91 ? 438 SER A N 1 O49373 UNP 438 S ATOM 3526 C CA . SER A 1 438 ? -1.835 -9.738 -10.000 1.0 93.91 ? 438 SER A CA 1 O49373 UNP 438 S ATOM 3527 C C . SER A 1 438 ? -1.059 -8.587 -10.656 1.0 93.91 ? 438 SER A C 1 O49373 UNP 438 S ATOM 3528 C CB . SER A 1 438 ? -0.874 -10.485 -9.069 1.0 93.91 ? 438 SER A CB 1 O49373 UNP 438 S ATOM 3529 O O . SER A 1 438 ? -0.877 -7.540 -10.047 1.0 93.91 ? 438 SER A O 1 O49373 UNP 438 S ATOM 3530 O OG . SER A 1 438 ? -1.500 -11.602 -8.466 1.0 93.91 ? 438 SER A OG 1 O49373 UNP 438 S ATOM 3531 N N . PHE A 1 439 ? -0.599 -8.741 -11.900 1.0 95.47 ? 439 PHE A N 1 O49373 UNP 439 F ATOM 3532 C CA . PHE A 1 439 ? 0.074 -7.669 -12.645 1.0 95.47 ? 439 PHE A CA 1 O49373 UNP 439 F ATOM 3533 C C . PHE A 1 439 ? -0.892 -6.608 -13.211 1.0 95.47 ? 439 PHE A C 1 O49373 UNP 439 F ATOM 3534 C CB . PHE A 1 439 ? 0.974 -8.293 -13.718 1.0 95.47 ? 439 PHE A CB 1 O49373 UNP 439 F ATOM 3535 O O . PHE A 1 439 ? -0.438 -5.543 -13.621 1.0 95.47 ? 439 PHE A O 1 O49373 UNP 439 F ATOM 3536 C CG . PHE A 1 439 ? 0.281 -9.301 -14.609 1.0 95.47 ? 439 PHE A CG 1 O49373 UNP 439 F ATOM 3537 C CD1 . PHE A 1 439 ? 0.482 -10.680 -14.427 1.0 95.47 ? 439 PHE A CD1 1 O49373 UNP 439 F ATOM 3538 C CD2 . PHE A 1 439 ? -0.567 -8.850 -15.629 1.0 95.47 ? 439 PHE A CD2 1 O49373 UNP 439 F ATOM 3539 C CE1 . PHE A 1 439 ? -0.128 -11.599 -15.299 1.0 95.47 ? 439 PHE A CE1 1 O49373 UNP 439 F ATOM 3540 C CE2 . PHE A 1 439 ? -1.188 -9.764 -16.498 1.0 95.47 ? 439 PHE A CE2 1 O49373 UNP 439 F ATOM 3541 C CZ . PHE A 1 439 ? -0.957 -11.141 -16.339 1.0 95.47 ? 439 PHE A CZ 1 O49373 UNP 439 F ATOM 3542 N N . LYS A 1 440 ? -2.210 -6.859 -13.191 1.0 96.45 ? 440 LYS A N 1 O49373 UNP 440 K ATOM 3543 C CA . LYS A 1 440 ? -3.257 -5.839 -13.382 1.0 96.45 ? 440 LYS A CA 1 O49373 UNP 440 K ATOM 3544 C C . LYS A 1 440 ? -3.689 -5.228 -12.044 1.0 96.45 ? 440 LYS A C 1 O49373 UNP 440 K ATOM 3545 C CB . LYS A 1 440 ? -4.478 -6.441 -14.098 1.0 96.45 ? 440 LYS A CB 1 O49373 UNP 440 K ATOM 3546 O O . LYS A 1 440 ? -3.951 -4.032 -11.975 1.0 96.45 ? 440 LYS A O 1 O49373 UNP 440 K ATOM 3547 C CG . LYS A 1 440 ? -4.181 -6.964 -15.515 1.0 96.45 ? 440 LYS A CG 1 O49373 UNP 440 K ATOM 3548 C CD . LYS A 1 440 ? -5.425 -7.608 -16.152 1.0 96.45 ? 440 LYS A CD 1 O49373 UNP 440 K ATOM 3549 C CE . LYS A 1 440 ? -6.558 -6.606 -16.417 1.0 96.45 ? 440 LYS A CE 1 O49373 UNP 440 K ATOM 3550 N NZ . LYS A 1 440 ? -7.840 -7.286 -16.710 1.0 96.45 ? 440 LYS A NZ 1 O49373 UNP 440 K ATOM 3551 N N . PHE A 1 441 ? -3.733 -6.037 -10.980 1.0 97.31 ? 441 PHE A N 1 O49373 UNP 441 F ATOM 3552 C CA . PHE A 1 441 ? -4.137 -5.632 -9.629 1.0 97.31 ? 441 PHE A CA 1 O49373 UNP 441 F ATOM 3553 C C . PHE A 1 441 ? -2.998 -5.782 -8.609 1.0 97.31 ? 441 PHE A C 1 O49373 UNP 441 F ATOM 3554 C CB . PHE A 1 441 ? -5.385 -6.415 -9.217 1.0 97.31 ? 441 PHE A CB 1 O49373 UNP 441 F ATOM 3555 O O . PHE A 1 441 ? -2.855 -6.797 -7.926 1.0 97.31 ? 441 PHE A O 1 O49373 UNP 441 F ATOM 3556 C CG . PHE A 1 441 ? -5.878 -6.059 -7.825 1.0 97.31 ? 441 PHE A CG 1 O49373 UNP 441 F ATOM 3557 C CD1 . PHE A 1 441 ? -5.894 -7.033 -6.809 1.0 97.31 ? 441 PHE A CD1 1 O49373 UNP 441 F ATOM 3558 C CD2 . PHE A 1 441 ? -6.334 -4.756 -7.547 1.0 97.31 ? 441 PHE A CD2 1 O49373 UNP 441 F ATOM 3559 C CE1 . PHE A 1 441 ? -6.374 -6.711 -5.527 1.0 97.31 ? 441 PHE A CE1 1 O49373 UNP 441 F ATOM 3560 C CE2 . PHE A 1 441 ? -6.816 -4.438 -6.267 1.0 97.31 ? 441 PHE A CE2 1 O49373 UNP 441 F ATOM 3561 C CZ . PHE A 1 441 ? -6.835 -5.412 -5.256 1.0 97.31 ? 441 PHE A CZ 1 O49373 UNP 441 F ATOM 3562 N N . LEU A 1 442 ? -2.188 -4.729 -8.493 1.0 96.94 ? 442 LEU A N 1 O49373 UNP 442 L ATOM 3563 C CA . LEU A 1 442 ? -0.954 -4.718 -7.701 1.0 96.94 ? 442 LEU A CA 1 O49373 UNP 442 L ATOM 3564 C C . LEU A 1 442 ? -1.116 -4.249 -6.246 1.0 96.94 ? 442 LEU A C 1 O49373 UNP 442 L ATOM 3565 C CB . LEU A 1 442 ? 0.093 -3.869 -8.440 1.0 96.94 ? 442 LEU A CB 1 O49373 UNP 442 L ATOM 3566 O O . LEU A 1 442 ? -0.107 -4.059 -5.568 1.0 96.94 ? 442 LEU A O 1 O49373 UNP 442 L ATOM 3567 C CG . LEU A 1 442 ? 0.811 -4.554 -9.608 1.0 96.94 ? 442 LEU A CG 1 O49373 UNP 442 L ATOM 3568 C CD1 . LEU A 1 442 ? 1.721 -3.493 -10.222 1.0 96.94 ? 442 LEU A CD1 1 O49373 UNP 442 L ATOM 3569 C CD2 . LEU A 1 442 ? 1.702 -5.715 -9.159 1.0 96.94 ? 442 LEU A CD2 1 O49373 UNP 442 L ATOM 3570 N N . SER A 1 443 ? -2.333 -4.077 -5.722 1.0 97.60 ? 443 SER A N 1 O49373 UNP 443 S ATOM 3571 C CA . SER A 1 443 ? -2.532 -3.584 -4.344 1.0 97.60 ? 443 SER A CA 1 O49373 UNP 443 S ATOM 3572 C C . SER A 1 443 ? -1.939 -4.524 -3.288 1.0 97.60 ? 443 SER A C 1 O49373 UNP 443 S ATOM 3573 C CB . SER A 1 443 ? -4.016 -3.313 -4.077 1.0 97.60 ? 443 SER A CB 1 O49373 UNP 443 S ATOM 3574 O O . SER A 1 443 ? -1.476 -4.077 -2.244 1.0 97.60 ? 443 SER A O 1 O49373 UNP 443 S ATOM 3575 O OG . SER A 1 443 ? -4.492 -2.519 -5.148 1.0 97.60 ? 443 SER A OG 1 O49373 UNP 443 S ATOM 3576 N N . PHE A 1 444 ? -1.841 -5.820 -3.605 1.0 97.63 ? 444 PHE A N 1 O49373 UNP 444 F ATOM 3577 C CA . PHE A 1 444 ? -1.102 -6.811 -2.817 1.0 97.63 ? 444 PHE A CA 1 O49373 UNP 444 F ATOM 3578 C C . PHE A 1 444 ? 0.229 -7.216 -3.453 1.0 97.63 ? 444 PHE A C 1 O49373 UNP 444 F ATOM 3579 C CB . PHE A 1 444 ? -1.996 -8.020 -2.534 1.0 97.63 ? 444 PHE A CB 1 O49373 UNP 444 F ATOM 3580 O O . PHE A 1 444 ? 0.782 -8.253 -3.099 1.0 97.63 ? 444 PHE A O 1 O49373 UNP 444 F ATOM 3581 C CG . PHE A 1 444 ? -3.196 -7.674 -1.688 1.0 97.63 ? 444 PHE A CG 1 O49373 UNP 444 F ATOM 3582 C CD1 . PHE A 1 444 ? -3.028 -7.367 -0.325 1.0 97.63 ? 444 PHE A CD1 1 O49373 UNP 444 F ATOM 3583 C CD2 . PHE A 1 444 ? -4.477 -7.638 -2.267 1.0 97.63 ? 444 PHE A CD2 1 O49373 UNP 444 F ATOM 3584 C CE1 . PHE A 1 444 ? -4.144 -7.040 0.463 1.0 97.63 ? 444 PHE A CE1 1 O49373 UNP 444 F ATOM 3585 C CE2 . PHE A 1 444 ? -5.593 -7.321 -1.476 1.0 97.63 ? 444 PHE A CE2 1 O49373 UNP 444 F ATOM 3586 C CZ . PHE A 1 444 ? -5.424 -7.024 -0.112 1.0 97.63 ? 444 PHE A CZ 1 O49373 UNP 444 F ATOM 3587 N N . ASN A 1 445 ? 0.772 -6.408 -4.362 1.0 96.49 ? 445 ASN A N 1 O49373 UNP 445 N ATOM 3588 C CA . ASN A 1 445 ? 1.980 -6.701 -5.127 1.0 96.49 ? 445 ASN A CA 1 O49373 UNP 445 N ATOM 3589 C C . ASN A 1 445 ? 1.855 -7.996 -5.974 1.0 96.49 ? 445 ASN A C 1 O49373 UNP 445 N ATOM 3590 C CB . ASN A 1 445 ? 3.156 -6.656 -4.125 1.0 96.49 ? 445 ASN A CB 1 O49373 UNP 445 N ATOM 3591 O O . ASN A 1 445 ? 0.802 -8.631 -6.014 1.0 96.49 ? 445 ASN A O 1 O49373 UNP 445 N ATOM 3592 C CG . ASN A 1 445 ? 4.474 -6.251 -4.731 1.0 96.49 ? 445 ASN A CG 1 O49373 UNP 445 N ATOM 3593 N ND2 . ASN A 1 445 ? 5.468 -5.997 -3.917 1.0 96.49 ? 445 ASN A ND2 1 O49373 UNP 445 N ATOM 3594 O OD1 . ASN A 1 445 ? 4.641 -6.154 -5.929 1.0 96.49 ? 445 ASN A OD1 1 O49373 UNP 445 N ATOM 3595 N N . ALA A 1 446 ? 2.916 -8.388 -6.682 1.0 96.33 ? 446 ALA A N 1 O49373 UNP 446 A ATOM 3596 C CA . ALA A 1 446 ? 2.920 -9.585 -7.528 1.0 96.33 ? 446 ALA A CA 1 O49373 UNP 446 A ATOM 3597 C C . ALA A 1 446 ? 4.217 -10.400 -7.406 1.0 96.33 ? 446 ALA A C 1 O49373 UNP 446 A ATOM 3598 C CB . ALA A 1 446 ? 2.637 -9.168 -8.979 1.0 96.33 ? 446 ALA A CB 1 O49373 UNP 446 A ATOM 3599 O O . ALA A 1 446 ? 5.228 -9.938 -6.862 1.0 96.33 ? 446 ALA A O 1 O49373 UNP 446 A ATOM 3600 N N . GLY A 1 447 ? 4.167 -11.630 -7.925 1.0 95.62 ? 447 GLY A N 1 O49373 UNP 447 G ATOM 3601 C CA . GLY A 1 447 ? 5.305 -12.542 -7.995 1.0 95.62 ? 447 GLY A CA 1 O49373 UNP 447 G ATOM 3602 C C . GLY A 1 447 ? 5.867 -12.913 -6.614 1.0 95.62 ? 447 GLY A C 1 O49373 UNP 447 G ATOM 3603 O O . GLY A 1 447 ? 5.130 -12.924 -5.619 1.0 95.62 ? 447 GLY A O 1 O49373 UNP 447 G ATOM 3604 N N . PRO A 1 448 ? 7.180 -13.178 -6.503 1.0 95.88 ? 448 PRO A N 1 O49373 UNP 448 P ATOM 3605 C CA . PRO A 1 448 ? 7.814 -13.584 -5.243 1.0 95.88 ? 448 PRO A CA 1 O49373 UNP 448 P ATOM 3606 C C . PRO A 1 448 ? 7.665 -12.571 -4.091 1.0 95.88 ? 448 PRO A C 1 O49373 UNP 448 P ATOM 3607 C CB . PRO A 1 448 ? 9.284 -13.819 -5.609 1.0 95.88 ? 448 PRO A CB 1 O49373 UNP 448 P ATOM 3608 O O . PRO A 1 448 ? 7.802 -12.935 -2.923 1.0 95.88 ? 448 PRO A O 1 O49373 UNP 448 P ATOM 3609 C CG . PRO A 1 448 ? 9.229 -14.203 -7.086 1.0 95.88 ? 448 PRO A CG 1 O49373 UNP 448 P ATOM 3610 C CD . PRO A 1 448 ? 8.121 -13.299 -7.611 1.0 95.88 ? 448 PRO A CD 1 O49373 UNP 448 P ATOM 3611 N N . ARG A 1 449 ? 7.363 -11.299 -4.397 1.0 95.67 ? 449 ARG A N 1 O49373 UNP 449 R ATOM 3612 C CA . ARG A 1 449 ? 7.165 -10.205 -3.424 1.0 95.67 ? 449 ARG A CA 1 O49373 UNP 449 R ATOM 3613 C C . ARG A 1 449 ? 5.690 -9.911 -3.109 1.0 95.67 ? 449 ARG A C 1 O49373 UNP 449 R ATOM 3614 C CB . ARG A 1 449 ? 7.904 -8.942 -3.906 1.0 95.67 ? 449 ARG A CB 1 O49373 UNP 449 R ATOM 3615 O O . ARG A 1 449 ? 5.423 -8.897 -2.467 1.0 95.67 ? 449 ARG A O 1 O49373 UNP 449 R ATOM 3616 C CG . ARG A 1 449 ? 9.433 -9.035 -3.820 1.0 95.67 ? 449 ARG A CG 1 O49373 UNP 449 R ATOM 3617 C CD . ARG A 1 449 ? 10.010 -8.662 -2.448 1.0 95.67 ? 449 ARG A CD 1 O49373 UNP 449 R ATOM 3618 N NE . ARG A 1 449 ? 11.482 -8.657 -2.515 1.0 95.67 ? 449 ARG A NE 1 O49373 UNP 449 R ATOM 3619 N NH1 . ARG A 1 449 ? 12.058 -7.337 -0.676 1.0 95.67 ? 449 ARG A NH1 1 O49373 UNP 449 R ATOM 3620 N NH2 . ARG A 1 449 ? 13.584 -7.971 -2.117 1.0 95.67 ? 449 ARG A NH2 1 O49373 UNP 449 R ATOM 3621 C CZ . ARG A 1 449 ? 12.346 -8.002 -1.757 1.0 95.67 ? 449 ARG A CZ 1 O49373 UNP 449 R ATOM 3622 N N . THR A 1 450 ? 4.751 -10.776 -3.506 1.0 96.74 ? 450 THR A N 1 O49373 UNP 450 T ATOM 3623 C CA . THR A 1 450 ? 3.318 -10.665 -3.146 1.0 96.74 ? 450 THR A CA 1 O49373 UNP 450 T ATOM 3624 C C . THR A 1 450 ? 3.145 -10.420 -1.639 1.0 96.74 ? 450 THR A C 1 O49373 UNP 450 T ATOM 3625 C CB . THR A 1 450 ? 2.550 -11.925 -3.577 1.0 96.74 ? 450 THR A CB 1 O49373 UNP 450 T ATOM 3626 O O . THR A 1 450 ? 3.912 -10.943 -0.838 1.0 96.74 ? 450 THR A O 1 O49373 UNP 450 T ATOM 3627 C CG2 . THR A 1 450 ? 1.053 -11.853 -3.274 1.0 96.74 ? 450 THR A CG2 1 O49373 UNP 450 T ATOM 3628 O OG1 . THR A 1 450 ? 2.658 -12.083 -4.973 1.0 96.74 ? 450 THR A OG1 1 O49373 UNP 450 T ATOM 3629 N N . CYS A 1 451 ? 2.183 -9.613 -1.213 1.0 97.59 ? 451 CYS A N 1 O49373 UNP 451 C ATOM 3630 C CA . CYS A 1 451 ? 1.978 -9.224 0.180 1.0 97.59 ? 451 CYS A CA 1 O49373 UNP 451 C ATOM 3631 C C . CYS A 1 451 ? 1.806 -10.447 1.096 1.0 97.59 ? 451 CYS A C 1 O49373 UNP 451 C ATOM 3632 C CB . CYS A 1 451 ? 0.758 -8.298 0.247 1.0 97.59 ? 451 CYS A CB 1 O49373 UNP 451 C ATOM 3633 O O . CYS A 1 451 ? 0.976 -11.315 0.830 1.0 97.59 ? 451 CYS A O 1 O49373 UNP 451 C ATOM 3634 S SG . CYS A 1 451 ? 0.525 -7.731 1.954 1.0 97.59 ? 451 CYS A SG 1 O49373 UNP 451 C ATOM 3635 N N . LEU A 1 452 ? 2.583 -10.502 2.184 1.0 95.82 ? 452 LEU A N 1 O49373 UNP 452 L ATOM 3636 C CA . LEU A 1 452 ? 2.481 -11.558 3.199 1.0 95.82 ? 452 LEU A CA 1 O49373 UNP 452 L ATOM 3637 C C . LEU A 1 452 ? 1.163 -11.494 3.971 1.0 95.82 ? 452 LEU A C 1 O49373 UNP 452 L ATOM 3638 C CB . LEU A 1 452 ? 3.637 -11.408 4.201 1.0 95.82 ? 452 LEU A CB 1 O49373 UNP 452 L ATOM 3639 O O . LEU A 1 452 ? 0.576 -12.522 4.282 1.0 95.82 ? 452 LEU A O 1 O49373 UNP 452 L ATOM 3640 C CG . LEU A 1 452 ? 5.007 -11.853 3.689 1.0 95.82 ? 452 LEU A CG 1 O49373 UNP 452 L ATOM 3641 C CD1 . LEU A 1 452 ? 6.089 -11.556 4.723 1.0 95.82 ? 452 LEU A CD1 1 O49373 UNP 452 L ATOM 3642 C CD2 . LEU A 1 452 ? 5.014 -13.351 3.421 1.0 95.82 ? 452 LEU A CD2 1 O49373 UNP 452 L ATOM 3643 N N . GLY A 1 453 ? 0.703 -10.277 4.256 1.0 95.34 ? 453 GLY A N 1 O49373 UNP 453 G ATOM 3644 C CA . GLY A 1 453 ? -0.505 -10.018 5.027 1.0 95.34 ? 453 GLY A CA 1 O49373 UNP 453 G ATOM 3645 C C . GLY A 1 453 ? -1.785 -9.985 4.197 1.0 95.34 ? 453 GLY A C 1 O49373 UNP 453 G ATOM 3646 O O . GLY A 1 453 ? -2.786 -9.522 4.716 1.0 95.34 ? 453 GLY A O 1 O49373 UNP 453 G ATOM 3647 N N . LYS A 1 454 ? -1.791 -10.427 2.927 1.0 95.90 ? 454 LYS A N 1 O49373 UNP 454 K ATOM 3648 C CA . LYS A 1 454 ? -2.965 -10.296 2.037 1.0 95.90 ? 454 LYS A CA 1 O49373 UNP 454 K ATOM 3649 C C . LYS A 1 454 ? -4.241 -10.879 2.653 1.0 95.90 ? 454 LYS A C 1 O49373 UNP 454 K ATOM 3650 C CB . LYS A 1 454 ? -2.667 -10.930 0.665 1.0 95.90 ? 454 LYS A CB 1 O49373 UNP 454 K ATOM 3651 O O . LYS A 1 454 ? -5.258 -10.195 2.703 1.0 95.90 ? 454 LYS A O 1 O49373 UNP 454 K ATOM 3652 C CG . LYS A 1 454 ? -3.902 -10.915 -0.255 1.0 95.90 ? 454 LYS A CG 1 O49373 UNP 454 K ATOM 3653 C CD . LYS A 1 454 ? -3.606 -11.478 -1.649 1.0 95.90 ? 454 LYS A CD 1 O49373 UNP 454 K ATOM 3654 C CE . LYS A 1 454 ? -4.894 -11.419 -2.480 1.0 95.90 ? 454 LYS A CE 1 O49373 UNP 454 K ATOM 3655 N NZ . LYS A 1 454 ? -4.729 -12.037 -3.820 1.0 95.90 ? 454 LYS A NZ 1 O49373 UNP 454 K ATOM 3656 N N . HIS A 1 455 ? -4.185 -12.133 3.103 1.0 93.13 ? 455 HIS A N 1 O49373 UNP 455 H ATOM 3657 C CA . HIS A 1 455 ? -5.341 -12.811 3.697 1.0 93.13 ? 455 HIS A CA 1 O49373 UNP 455 H ATOM 3658 C C . HIS A 1 455 ? -5.766 -12.139 4.997 1.0 93.13 ? 455 HIS A C 1 O49373 UNP 455 H ATOM 3659 C CB . HIS A 1 455 ? -5.018 -14.292 3.925 1.0 93.13 ? 455 HIS A CB 1 O49373 UNP 455 H ATOM 3660 O O . HIS A 1 455 ? -6.938 -11.812 5.154 1.0 93.13 ? 455 HIS A O 1 O49373 UNP 455 H ATOM 3661 C CG . HIS A 1 455 ? -4.888 -15.035 2.626 1.0 93.13 ? 455 HIS A CG 1 O49373 UNP 455 H ATOM 3662 C CD2 . HIS A 1 455 ? -3.730 -15.390 1.989 1.0 93.13 ? 455 HIS A CD2 1 O49373 UNP 455 H ATOM 3663 N ND1 . HIS A 1 455 ? -5.935 -15.447 1.835 1.0 93.13 ? 455 HIS A ND1 1 O49373 UNP 455 H ATOM 3664 C CE1 . HIS A 1 455 ? -5.420 -16.039 0.746 1.0 93.13 ? 455 HIS A CE1 1 O49373 UNP 455 H ATOM 3665 N NE2 . HIS A 1 455 ? -4.078 -15.993 0.776 1.0 93.13 ? 455 HIS A NE2 1 O49373 UNP 455 H ATOM 3666 N N . LEU A 1 456 ? -4.792 -11.851 5.866 1.0 93.39 ? 456 LEU A N 1 O49373 UNP 456 L ATOM 3667 C CA . LEU A 1 456 ? -5.034 -11.151 7.117 1.0 93.39 ? 456 LEU A CA 1 O49373 UNP 456 L ATOM 3668 C C . LEU A 1 456 ? -5.745 -9.814 6.870 1.0 93.39 ? 456 LEU A C 1 O49373 UNP 456 L ATOM 3669 C CB . LEU A 1 456 ? -3.704 -10.991 7.877 1.0 93.39 ? 456 LEU A CB 1 O49373 UNP 456 L ATOM 3670 O O . LEU A 1 456 ? -6.840 -9.622 7.382 1.0 93.39 ? 456 LEU A O 1 O49373 UNP 456 L ATOM 3671 C CG . LEU A 1 456 ? -3.842 -10.172 9.171 1.0 93.39 ? 456 LEU A CG 1 O49373 UNP 456 L ATOM 3672 C CD1 . LEU A 1 456 ? -4.878 -10.779 10.110 1.0 93.39 ? 456 LEU A CD1 1 O49373 UNP 456 L ATOM 3673 C CD2 . LEU A 1 456 ? -2.495 -10.093 9.889 1.0 93.39 ? 456 LEU A CD2 1 O49373 UNP 456 L ATOM 3674 N N . ALA A 1 457 ? -5.174 -8.941 6.036 1.0 96.36 ? 457 ALA A N 1 O49373 UNP 457 A ATOM 3675 C CA . ALA A 1 457 ? -5.718 -7.626 5.704 1.0 96.36 ? 457 ALA A CA 1 O49373 UNP 457 A ATOM 3676 C C . ALA A 1 457 ? -7.146 -7.712 5.150 1.0 96.36 ? 457 ALA A C 1 O49373 UNP 457 A ATOM 3677 C CB . ALA A 1 457 ? -4.776 -6.942 4.707 1.0 96.36 ? 457 ALA A CB 1 O49373 UNP 457 A ATOM 3678 O O . ALA A 1 457 ? -8.017 -6.975 5.603 1.0 96.36 ? 457 ALA A O 1 O49373 UNP 457 A ATOM 3679 N N . MET A 1 458 ? -7.417 -8.633 4.214 1.0 95.92 ? 458 MET A N 1 O49373 UNP 458 M ATOM 3680 C CA . MET A 1 458 ? -8.770 -8.823 3.676 1.0 95.92 ? 458 MET A CA 1 O49373 UNP 458 M ATOM 3681 C C . MET A 1 458 ? -9.767 -9.237 4.759 1.0 95.92 ? 458 MET A C 1 O49373 UNP 458 M ATOM 3682 C CB . MET A 1 458 ? -8.772 -9.852 2.535 1.0 95.92 ? 458 MET A CB 1 O49373 UNP 458 M ATOM 3683 O O . MET A 1 458 ? -10.861 -8.679 4.811 1.0 95.92 ? 458 MET A O 1 O49373 UNP 458 M ATOM 3684 C CG . MET A 1 458 ? -8.159 -9.295 1.246 1.0 95.92 ? 458 MET A CG 1 O49373 UNP 458 M ATOM 3685 S SD . MET A 1 458 ? -8.995 -7.839 0.551 1.0 95.92 ? 458 MET A SD 1 O49373 UNP 458 M ATOM 3686 C CE . MET A 1 458 ? -10.453 -8.562 -0.238 1.0 95.92 ? 458 MET A CE 1 O49373 UNP 458 M ATOM 3687 N N . THR A 1 459 ? -9.388 -10.161 5.644 1.0 93.52 ? 459 THR A N 1 O49373 UNP 459 T ATOM 3688 C CA . THR A 1 459 ? -10.216 -10.543 6.792 1.0 93.52 ? 459 THR A CA 1 O49373 UNP 459 T ATOM 3689 C C . THR A 1 459 ? -10.480 -9.343 7.705 1.0 93.52 ? 459 THR A C 1 O49373 UNP 459 T ATOM 3690 C CB . THR A 1 459 ? -9.566 -11.696 7.571 1.0 93.52 ? 459 THR A CB 1 O49373 UNP 459 T ATOM 3691 O O . THR A 1 459 ? -11.638 -9.097 8.040 1.0 93.52 ? 459 THR A O 1 O49373 UNP 459 T ATOM 3692 C CG2 . THR A 1 459 ? -10.328 -12.078 8.832 1.0 93.52 ? 459 THR A CG2 1 O49373 UNP 459 T ATOM 3693 O OG1 . THR A 1 459 ? -9.529 -12.862 6.783 1.0 93.52 ? 459 THR A OG1 1 O49373 UNP 459 T ATOM 3694 N N . GLN A 1 460 ? -9.454 -8.552 8.062 1.0 93.57 ? 460 GLN A N 1 O49373 UNP 460 Q ATOM 3695 C CA . GLN A 1 460 ? -9.654 -7.404 8.962 1.0 93.57 ? 460 GLN A CA 1 O49373 UNP 460 Q ATOM 3696 C C . GLN A 1 460 ? -10.563 -6.348 8.342 1.0 93.57 ? 460 GLN A C 1 O49373 UNP 460 Q ATOM 3697 C CB . GLN A 1 460 ? -8.358 -6.734 9.478 1.0 93.57 ? 460 GLN A CB 1 O49373 UNP 460 Q ATOM 3698 O O . GLN A 1 460 ? -11.495 -5.878 8.991 1.0 93.57 ? 460 GLN A O 1 O49373 UNP 460 Q ATOM 3699 C CG . GLN A 1 460 ? -7.078 -7.573 9.506 1.0 93.57 ? 460 GLN A CG 1 O49373 UNP 460 Q ATOM 3700 C CD . GLN A 1 460 ? -5.958 -6.963 10.331 1.0 93.57 ? 460 GLN A CD 1 O49373 UNP 460 Q ATOM 3701 N NE2 . GLN A 1 460 ? -5.622 -7.482 11.492 1.0 93.57 ? 460 GLN A NE2 1 O49373 UNP 460 Q ATOM 3702 O OE1 . GLN A 1 460 ? -5.326 -6.015 9.910 1.0 93.57 ? 460 GLN A OE1 1 O49373 UNP 460 Q ATOM 3703 N N . MET A 1 461 ? -10.333 -6.012 7.070 1.0 97.60 ? 461 MET A N 1 O49373 UNP 461 M ATOM 3704 C CA . MET A 1 461 ? -11.158 -5.031 6.372 1.0 97.60 ? 461 MET A CA 1 O49373 UNP 461 M ATOM 3705 C C . MET A 1 461 ? -12.613 -5.482 6.276 1.0 97.60 ? 461 MET A C 1 O49373 UNP 461 M ATOM 3706 C CB . MET A 1 461 ? -10.614 -4.759 4.968 1.0 97.60 ? 461 MET A CB 1 O49373 UNP 461 M ATOM 3707 O O . MET A 1 461 ? -13.509 -4.677 6.510 1.0 97.60 ? 461 MET A O 1 O49373 UNP 461 M ATOM 3708 C CG . MET A 1 461 ? -9.288 -4.000 5.003 1.0 97.60 ? 461 MET A CG 1 O49373 UNP 461 M ATOM 3709 S SD . MET A 1 461 ? -8.689 -3.489 3.372 1.0 97.60 ? 461 MET A SD 1 O49373 UNP 461 M ATOM 3710 C CE . MET A 1 461 ? -8.246 -5.091 2.664 1.0 97.60 ? 461 MET A CE 1 O49373 UNP 461 M ATOM 3711 N N . LYS A 1 462 ? -12.862 -6.764 5.981 1.0 95.86 ? 462 LYS A N 1 O49373 UNP 462 K ATOM 3712 C CA . LYS A 1 462 ? -14.221 -7.309 5.937 1.0 95.86 ? 462 LYS A CA 1 O49373 UNP 462 K ATOM 3713 C C . LYS A 1 462 ? -14.901 -7.273 7.304 1.0 95.86 ? 462 LYS A C 1 O49373 UNP 462 K ATOM 3714 C CB . LYS A 1 462 ? -14.209 -8.739 5.403 1.0 95.86 ? 462 LYS A CB 1 O49373 UNP 462 K ATOM 3715 O O . LYS A 1 462 ? -16.046 -6.852 7.370 1.0 95.86 ? 462 LYS A O 1 O49373 UNP 462 K ATOM 3716 C CG . LYS A 1 462 ? -14.018 -8.842 3.882 1.0 95.86 ? 462 LYS A CG 1 O49373 UNP 462 K ATOM 3717 C CD . LYS A 1 462 ? -14.086 -10.323 3.496 1.0 95.86 ? 462 LYS A CD 1 O49373 UNP 462 K ATOM 3718 C CE . LYS A 1 462 ? -14.182 -10.580 1.997 1.0 95.86 ? 462 LYS A CE 1 O49373 UNP 462 K ATOM 3719 N NZ . LYS A 1 462 ? -14.590 -11.992 1.761 1.0 95.86 ? 462 LYS A NZ 1 O49373 UNP 462 K ATOM 3720 N N . ILE A 1 463 ? -14.220 -7.671 8.379 1.0 93.88 ? 463 ILE A N 1 O49373 UNP 463 I ATOM 3721 C CA . ILE A 1 463 ? -14.795 -7.654 9.736 1.0 93.88 ? 463 ILE A CA 1 O49373 UNP 463 I ATOM 3722 C C . ILE A 1 463 ? -15.182 -6.230 10.144 1.0 93.88 ? 463 ILE A C 1 O49373 UNP 463 I ATOM 3723 C CB . ILE A 1 463 ? -13.825 -8.325 10.737 1.0 93.88 ? 463 ILE A CB 1 O49373 UNP 463 I ATOM 3724 O O . ILE A 1 463 ? -16.308 -6.005 10.582 1.0 93.88 ? 463 ILE A O 1 O49373 UNP 463 I ATOM 3725 C CG1 . ILE A 1 463 ? -13.878 -9.851 10.501 1.0 93.88 ? 463 ILE A CG1 1 O49373 UNP 463 I ATOM 3726 C CG2 . ILE A 1 463 ? -14.183 -7.988 12.197 1.0 93.88 ? 463 ILE A CG2 1 O49373 UNP 463 I ATOM 3727 C CD1 . ILE A 1 463 ? -12.828 -10.679 11.247 1.0 93.88 ? 463 ILE A CD1 1 O49373 UNP 463 I ATOM 3728 N N . VAL A 1 464 ? -14.288 -5.260 9.931 1.0 95.75 ? 464 VAL A N 1 O49373 UNP 464 V ATOM 3729 C CA . VAL A 1 464 ? -14.571 -3.843 10.208 1.0 95.75 ? 464 VAL A CA 1 O49373 UNP 464 V ATOM 3730 C C . VAL A 1 464 ? -15.721 -3.330 9.340 1.0 95.75 ? 464 VAL A C 1 O49373 UNP 464 V ATOM 3731 C CB . VAL A 1 464 ? -13.305 -2.992 9.998 1.0 95.75 ? 464 VAL A CB 1 O49373 UNP 464 V ATOM 3732 O O . VAL A 1 464 ? -16.623 -2.667 9.846 1.0 95.75 ? 464 VAL A O 1 O49373 UNP 464 V ATOM 3733 C CG1 . VAL A 1 464 ? -13.586 -1.489 10.107 1.0 95.75 ? 464 VAL A CG1 1 O49373 UNP 464 V ATOM 3734 C CG2 . VAL A 1 464 ? -12.242 -3.332 11.048 1.0 95.75 ? 464 VAL A CG2 1 O49373 UNP 464 V ATOM 3735 N N . ALA A 1 465 ? -15.723 -3.656 8.045 1.0 96.49 ? 465 ALA A N 1 O49373 UNP 465 A ATOM 3736 C CA . ALA A 1 465 ? -16.784 -3.244 7.134 1.0 96.49 ? 465 ALA A CA 1 O49373 UNP 465 A ATOM 3737 C C . ALA A 1 465 ? -18.147 -3.823 7.535 1.0 96.49 ? 465 ALA A C 1 O49373 UNP 465 A ATOM 3738 C CB . ALA A 1 465 ? -16.404 -3.630 5.702 1.0 96.49 ? 465 ALA A CB 1 O49373 UNP 465 A ATOM 3739 O O . ALA A 1 465 ? -19.127 -3.087 7.541 1.0 96.49 ? 465 ALA A O 1 O49373 UNP 465 A ATOM 3740 N N . VAL A 1 466 ? -18.215 -5.106 7.901 1.0 93.98 ? 466 VAL A N 1 O49373 UNP 466 V ATOM 3741 C CA . VAL A 1 466 ? -19.451 -5.760 8.354 1.0 93.98 ? 466 VAL A CA 1 O49373 UNP 466 V ATOM 3742 C C . VAL A 1 466 ? -19.974 -5.114 9.627 1.0 93.98 ? 466 VAL A C 1 O49373 UNP 466 V ATOM 3743 C CB . VAL A 1 466 ? -19.242 -7.271 8.571 1.0 93.98 ? 466 VAL A CB 1 O49373 UNP 466 V ATOM 3744 O O . VAL A 1 466 ? -21.152 -4.776 9.672 1.0 93.98 ? 466 VAL A O 1 O49373 UNP 466 V ATOM 3745 C CG1 . VAL A 1 466 ? -20.424 -7.954 9.277 1.0 93.98 ? 466 VAL A CG1 1 O49373 UNP 466 V ATOM 3746 C CG2 . VAL A 1 466 ? -19.066 -7.983 7.227 1.0 93.98 ? 466 VAL A CG2 1 O49373 UNP 466 V ATOM 3747 N N . GLU A 1 467 ? -19.119 -4.913 10.631 1.0 93.10 ? 467 GLU A N 1 O49373 UNP 467 E ATOM 3748 C CA . GLU A 1 467 ? -19.514 -4.288 11.898 1.0 93.10 ? 467 GLU A CA 1 O49373 UNP 467 E ATOM 3749 C C . GLU A 1 467 ? -20.126 -2.905 11.664 1.0 93.10 ? 467 GLU A C 1 O49373 UNP 467 E ATOM 3750 C CB . GLU A 1 467 ? -18.277 -4.187 12.805 1.0 93.10 ? 467 GLU A CB 1 O49373 UNP 467 E ATOM 3751 O O . GLU A 1 467 ? -21.229 -2.609 12.124 1.0 93.10 ? 467 GLU A O 1 O49373 UNP 467 E ATOM 3752 C CG . GLU A 1 467 ? -18.570 -3.565 14.181 1.0 93.10 ? 467 GLU A CG 1 O49373 UNP 467 E ATOM 3753 C CD . GLU A 1 467 ? -19.633 -4.336 14.971 1.0 93.10 ? 467 GLU A CD 1 O49373 UNP 467 E ATOM 3754 O OE1 . GLU A 1 467 ? -20.421 -3.668 15.674 1.0 93.10 ? 467 GLU A OE1 1 O49373 UNP 467 E ATOM 3755 O OE2 . GLU A 1 467 ? -19.677 -5.582 14.855 1.0 93.10 ? 467 GLU A OE2 1 O49373 UNP 467 E ATOM 3756 N N . ILE A 1 468 ? -19.436 -2.075 10.881 1.0 95.54 ? 468 ILE A N 1 O49373 UNP 468 I ATOM 3757 C CA . ILE A 1 468 ? -19.879 -0.711 10.614 1.0 95.54 ? 468 ILE A CA 1 O49373 UNP 468 I ATOM 3758 C C . ILE A 1 468 ? -21.167 -0.702 9.787 1.0 95.54 ? 468 ILE A C 1 O49373 UNP 468 I ATOM 3759 C CB . ILE A 1 468 ? -18.744 0.096 9.972 1.0 95.54 ? 468 ILE A CB 1 O49373 UNP 468 I ATOM 3760 O O . ILE A 1 468 ? -22.138 -0.063 10.175 1.0 95.54 ? 468 ILE A O 1 O49373 UNP 468 I ATOM 3761 C CG1 . ILE A 1 468 ? -17.626 0.332 11.011 1.0 95.54 ? 468 ILE A CG1 1 O49373 UNP 468 I ATOM 3762 C CG2 . ILE A 1 468 ? -19.272 1.436 9.447 1.0 95.54 ? 468 ILE A CG2 1 O49373 UNP 468 I ATOM 3763 C CD1 . ILE A 1 468 ? -16.388 1.045 10.461 1.0 95.54 ? 468 ILE A CD1 1 O49373 UNP 468 I ATOM 3764 N N . LEU A 1 469 ? -21.198 -1.420 8.662 1.0 94.73 ? 469 LEU A N 1 O49373 UNP 469 L ATOM 3765 C CA . LEU A 1 469 ? -22.341 -1.412 7.748 1.0 94.73 ? 469 LEU A CA 1 O49373 UNP 469 L ATOM 3766 C C . LEU A 1 469 ? -23.581 -2.066 8.374 1.0 94.73 ? 469 LEU A C 1 O49373 UNP 469 L ATOM 3767 C CB . LEU A 1 469 ? -21.930 -2.100 6.430 1.0 94.73 ? 469 LEU A CB 1 O49373 UNP 469 L ATOM 3768 O O . LEU A 1 469 ? -24.707 -1.688 8.061 1.0 94.73 ? 469 LEU A O 1 O49373 UNP 469 L ATOM 3769 C CG . LEU A 1 469 ? -20.891 -1.315 5.604 1.0 94.73 ? 469 LEU A CG 1 O49373 UNP 469 L ATOM 3770 C CD1 . LEU A 1 469 ? -20.450 -2.153 4.404 1.0 94.73 ? 469 LEU A CD1 1 O49373 UNP 469 L ATOM 3771 C CD2 . LEU A 1 469 ? -21.449 0.007 5.074 1.0 94.73 ? 469 LEU A CD2 1 O49373 UNP 469 L ATOM 3772 N N . ARG A 1 470 ? -23.420 -3.042 9.267 1.0 91.45 ? 470 ARG A N 1 O49373 UNP 470 R ATOM 3773 C CA . ARG A 1 470 ? -24.562 -3.659 9.947 1.0 91.45 ? 470 ARG A CA 1 O49373 UNP 470 R ATOM 3774 C C . ARG A 1 470 ? -25.200 -2.711 10.960 1.0 91.45 ? 470 ARG A C 1 O49373 UNP 470 R ATOM 3775 C CB . ARG A 1 470 ? -24.107 -4.971 10.593 1.0 91.45 ? 470 ARG A CB 1 O49373 UNP 470 R ATOM 3776 O O . ARG A 1 470 ? -26.424 -2.624 11.006 1.0 91.45 ? 470 ARG A O 1 O49373 UNP 470 R ATOM 3777 C CG . ARG A 1 470 ? -25.291 -5.760 11.158 1.0 91.45 ? 470 ARG A CG 1 O49373 UNP 470 R ATOM 3778 C CD . ARG A 1 470 ? -24.800 -7.086 11.738 1.0 91.45 ? 470 ARG A CD 1 O49373 UNP 470 R ATOM 3779 N NE . ARG A 1 470 ? -25.936 -7.930 12.147 1.0 91.45 ? 470 ARG A NE 1 O49373 UNP 470 R ATOM 3780 N NH1 . ARG A 1 470 ? -24.791 -9.907 12.372 1.0 91.45 ? 470 ARG A NH1 1 O49373 UNP 470 R ATOM 3781 N NH2 . ARG A 1 470 ? -27.015 -9.898 12.532 1.0 91.45 ? 470 ARG A NH2 1 O49373 UNP 470 R ATOM 3782 C CZ . ARG A 1 470 ? -25.908 -9.234 12.356 1.0 91.45 ? 470 ARG A CZ 1 O49373 UNP 470 R ATOM 3783 N N . ASN A 1 471 ? -24.382 -2.015 11.747 1.0 93.22 ? 471 ASN A N 1 O49373 UNP 471 N ATOM 3784 C CA . ASN A 1 471 ? -24.841 -1.355 12.970 1.0 93.22 ? 471 ASN A CA 1 O49373 UNP 471 N ATOM 3785 C C . ASN A 1 471 ? -24.933 0.173 12.865 1.0 93.22 ? 471 ASN A C 1 O49373 UNP 471 N ATOM 3786 C CB . ASN A 1 471 ? -23.930 -1.820 14.118 1.0 93.22 ? 471 ASN A CB 1 O49373 UNP 471 N ATOM 3787 O O . ASN A 1 471 ? -25.563 0.800 13.719 1.0 93.22 ? 471 ASN A O 1 O49373 UNP 471 N ATOM 3788 C CG . ASN A 1 471 ? -24.021 -3.320 14.348 1.0 93.22 ? 471 ASN A CG 1 O49373 UNP 471 N ATOM 3789 N ND2 . ASN A 1 471 ? -22.925 -4.001 14.562 1.0 93.22 ? 471 ASN A ND2 1 O49373 UNP 471 N ATOM 3790 O OD1 . ASN A 1 471 ? -25.084 -3.919 14.322 1.0 93.22 ? 471 ASN A OD1 1 O49373 UNP 471 N ATOM 3791 N N . TYR A 1 472 ? -24.348 0.783 11.832 1.0 95.53 ? 472 TYR A N 1 O49373 UNP 472 Y ATOM 3792 C CA . TYR A 1 472 ? -24.243 2.234 11.723 1.0 95.53 ? 472 TYR A CA 1 O49373 UNP 472 Y ATOM 3793 C C . TYR A 1 472 ? -24.595 2.748 10.327 1.0 95.53 ? 472 TYR A C 1 O49373 UNP 472 Y ATOM 3794 C CB . TYR A 1 472 ? -22.836 2.694 12.126 1.0 95.53 ? 472 TYR A CB 1 O49373 UNP 472 Y ATOM 3795 O O . TYR A 1 472 ? -24.264 2.147 9.306 1.0 95.53 ? 472 TYR A O 1 O49373 UNP 472 Y ATOM 3796 C CG . TYR A 1 472 ? -22.372 2.225 13.494 1.0 95.53 ? 472 TYR A CG 1 O49373 UNP 472 Y ATOM 3797 C CD1 . TYR A 1 472 ? -22.637 2.989 14.646 1.0 95.53 ? 472 TYR A CD1 1 O49373 UNP 472 Y ATOM 3798 C CD2 . TYR A 1 472 ? -21.694 0.999 13.614 1.0 95.53 ? 472 TYR A CD2 1 O49373 UNP 472 Y ATOM 3799 C CE1 . TYR A 1 472 ? -22.200 2.538 15.908 1.0 95.53 ? 472 TYR A CE1 1 O49373 UNP 472 Y ATOM 3800 C CE2 . TYR A 1 472 ? -21.236 0.550 14.865 1.0 95.53 ? 472 TYR A CE2 1 O49373 UNP 472 Y ATOM 3801 O OH . TYR A 1 472 ? -21.071 0.872 17.224 1.0 95.53 ? 472 TYR A OH 1 O49373 UNP 472 Y ATOM 3802 C CZ . TYR A 1 472 ? -21.490 1.321 16.015 1.0 95.53 ? 472 TYR A CZ 1 O49373 UNP 472 Y ATOM 3803 N N . ASP A 1 473 ? -25.218 3.921 10.296 1.0 94.66 ? 473 ASP A N 1 O49373 UNP 473 D ATOM 3804 C CA . ASP A 1 473 ? -25.321 4.753 9.105 1.0 94.66 ? 473 ASP A CA 1 O49373 UNP 473 D ATOM 3805 C C . ASP A 1 473 ? -24.252 5.841 9.159 1.0 94.66 ? 473 ASP A C 1 O49373 UNP 473 D ATOM 3806 C CB . ASP A 1 473 ? -26.725 5.351 8.973 1.0 94.66 ? 473 ASP A CB 1 O49373 UNP 473 D ATOM 3807 O O . ASP A 1 473 ? -24.193 6.632 10.104 1.0 94.66 ? 473 ASP A O 1 O49373 UNP 473 D ATOM 3808 C CG . ASP A 1 473 ? -27.746 4.307 8.538 1.0 94.66 ? 473 ASP A CG 1 O49373 UNP 473 D ATOM 3809 O OD1 . ASP A 1 473 ? -27.436 3.549 7.586 1.0 94.66 ? 473 ASP A OD1 1 O49373 UNP 473 D ATOM 3810 O OD2 . ASP A 1 473 ? -28.835 4.259 9.142 1.0 94.66 ? 473 ASP A OD2 1 O49373 UNP 473 D ATOM 3811 N N . ILE A 1 474 ? -23.411 5.872 8.125 1.0 94.72 ? 474 ILE A N 1 O49373 UNP 474 I ATOM 3812 C CA . ILE A 1 474 ? -22.335 6.846 7.954 1.0 94.72 ? 474 ILE A CA 1 O49373 UNP 474 I ATOM 3813 C C . ILE A 1 474 ? -22.743 7.858 6.890 1.0 94.72 ? 474 ILE A C 1 O49373 UNP 474 I ATOM 3814 C CB . ILE A 1 474 ? -21.007 6.135 7.607 1.0 94.72 ? 474 ILE A CB 1 O49373 UNP 474 I ATOM 3815 O O . ILE A 1 474 ? -23.107 7.485 5.773 1.0 94.72 ? 474 ILE A O 1 O49373 UNP 474 I ATOM 3816 C CG1 . ILE A 1 474 ? -20.538 5.344 8.847 1.0 94.72 ? 474 ILE A CG1 1 O49373 UNP 474 I ATOM 3817 C CG2 . ILE A 1 474 ? -19.939 7.148 7.149 1.0 94.72 ? 474 ILE A CG2 1 O49373 UNP 474 I ATOM 3818 C CD1 . ILE A 1 474 ? -19.212 4.606 8.659 1.0 94.72 ? 474 ILE A CD1 1 O49373 UNP 474 I ATOM 3819 N N . LYS A 1 475 ? -22.618 9.146 7.212 1.0 95.38 ? 475 LYS A N 1 O49373 UNP 475 K ATOM 3820 C CA . LYS A 1 475 ? -22.804 10.245 6.261 1.0 95.38 ? 475 LYS A CA 1 O49373 UNP 475 K ATOM 3821 C C . LYS A 1 475 ? -21.534 11.077 6.192 1.0 95.38 ? 475 LYS A C 1 O49373 UNP 475 K ATOM 3822 C CB . LYS A 1 475 ? -24.014 11.093 6.670 1.0 95.38 ? 475 LYS A CB 1 O49373 UNP 475 K ATOM 3823 O O . LYS A 1 475 ? -21.098 11.624 7.199 1.0 95.38 ? 475 LYS A O 1 O49373 UNP 475 K ATOM 3824 C CG . LYS A 1 475 ? -25.329 10.315 6.528 1.0 95.38 ? 475 LYS A CG 1 O49373 UNP 475 K ATOM 3825 C CD . LYS A 1 475 ? -26.518 11.170 6.976 1.0 95.38 ? 475 LYS A CD 1 O49373 UNP 475 K ATOM 3826 C CE . LYS A 1 475 ? -27.803 10.346 6.848 1.0 95.38 ? 475 LYS A CE 1 O49373 UNP 475 K ATOM 3827 N NZ . LYS A 1 475 ? -28.972 11.062 7.413 1.0 95.38 ? 475 LYS A NZ 1 O49373 UNP 475 K ATOM 3828 N N . VAL A 1 476 ? -20.949 11.185 5.001 1.0 95.99 ? 476 VAL A N 1 O49373 UNP 476 V ATOM 3829 C CA . VAL A 1 476 ? -19.803 12.073 4.762 1.0 95.99 ? 476 VAL A CA 1 O49373 UNP 476 V ATOM 3830 C C . VAL A 1 476 ? -20.261 13.528 4.854 1.0 95.99 ? 476 VAL A C 1 O49373 UNP 476 V ATOM 3831 C CB . VAL A 1 476 ? -19.115 11.761 3.420 1.0 95.99 ? 476 VAL A CB 1 O49373 UNP 476 V ATOM 3832 O O . VAL A 1 476 ? -21.325 13.889 4.346 1.0 95.99 ? 476 VAL A O 1 O49373 UNP 476 V ATOM 3833 C CG1 . VAL A 1 476 ? -17.952 12.717 3.120 1.0 95.99 ? 476 VAL A CG1 1 O49373 UNP 476 V ATOM 3834 C CG2 . VAL A 1 476 ? -18.543 10.337 3.448 1.0 95.99 ? 476 VAL A CG2 1 O49373 UNP 476 V ATOM 3835 N N . LEU A 1 477 ? -19.461 14.362 5.518 1.0 94.19 ? 477 LEU A N 1 O49373 UNP 477 L ATOM 3836 C CA . LEU A 1 477 ? -19.751 15.778 5.698 1.0 94.19 ? 477 LEU A CA 1 O49373 UNP 477 L ATOM 3837 C C . LEU A 1 477 ? -19.812 16.497 4.340 1.0 94.19 ? 477 LEU A C 1 O49373 UNP 477 L ATOM 3838 C CB . LEU A 1 477 ? -18.689 16.386 6.630 1.0 94.19 ? 477 LEU A CB 1 O49373 UNP 477 L ATOM 3839 O O . LEU A 1 477 ? -18.886 16.422 3.528 1.0 94.19 ? 477 LEU A O 1 O49373 UNP 477 L ATOM 3840 C CG . LEU A 1 477 ? -18.972 17.843 7.038 1.0 94.19 ? 477 LEU A CG 1 O49373 UNP 477 L ATOM 3841 C CD1 . LEU A 1 477 ? -20.199 17.956 7.947 1.0 94.19 ? 477 LEU A CD1 1 O49373 UNP 477 L ATOM 3842 C CD2 . LEU A 1 477 ? -17.766 18.409 7.787 1.0 94.19 ? 477 LEU A CD2 1 O49373 UNP 477 L ATOM 3843 N N . GLN A 1 478 ? -20.898 17.233 4.099 1.0 90.73 ? 478 GLN A N 1 O49373 UNP 478 Q ATOM 3844 C CA . GLN A 1 478 ? -21.084 17.965 2.847 1.0 90.73 ? 478 GLN A CA 1 O49373 UNP 478 Q ATOM 3845 C C . GLN A 1 478 ? -20.004 19.039 2.649 1.0 90.73 ? 478 GLN A C 1 O49373 UNP 478 Q ATOM 3846 C CB . GLN A 1 478 ? -22.483 18.590 2.780 1.0 90.73 ? 478 GLN A CB 1 O49373 UNP 478 Q ATOM 3847 O O . GLN A 1 478 ? -19.617 19.742 3.579 1.0 90.73 ? 478 GLN A O 1 O49373 UNP 478 Q ATOM 3848 C CG . GLN A 1 478 ? -23.590 17.533 2.650 1.0 90.73 ? 478 GLN A CG 1 O49373 UNP 478 Q ATOM 3849 C CD . GLN A 1 478 ? -24.952 18.150 2.342 1.0 90.73 ? 478 GLN A CD 1 O49373 UNP 478 Q ATOM 3850 N NE2 . GLN A 1 478 ? -25.886 17.382 1.827 1.0 90.73 ? 478 GLN A NE2 1 O49373 UNP 478 Q ATOM 3851 O OE1 . GLN A 1 478 ? -25.206 19.325 2.540 1.0 90.73 ? 478 GLN A OE1 1 O49373 UNP 478 Q ATOM 3852 N N . GLY A 1 479 ? -19.523 19.179 1.411 1.0 90.60 ? 479 GLY A N 1 O49373 UNP 479 G ATOM 3853 C CA . GLY A 1 479 ? -18.507 20.170 1.041 1.0 90.60 ? 479 GLY A CA 1 O49373 UNP 479 G ATOM 3854 C C . GLY A 1 479 ? -17.063 19.776 1.376 1.0 90.60 ? 479 GLY A C 1 O49373 UNP 479 G ATOM 3855 O O . GLY A 1 479 ? -16.141 20.506 1.002 1.0 90.60 ? 479 GLY A O 1 O49373 UNP 479 G ATOM 3856 N N . GLN A 1 480 ? -16.828 18.627 2.022 1.0 92.18 ? 480 GLN A N 1 O49373 UNP 480 Q ATOM 3857 C CA . GLN A 1 480 ? -15.472 18.139 2.254 1.0 92.18 ? 480 GLN A CA 1 O49373 UNP 480 Q ATOM 3858 C C . GLN A 1 480 ? -14.761 17.855 0.920 1.0 92.18 ? 480 GLN A C 1 O49373 UNP 480 Q ATOM 3859 C CB . GLN A 1 480 ? -15.477 16.901 3.166 1.0 92.18 ? 480 GLN A CB 1 O49373 UNP 480 Q ATOM 3860 O O . GLN A 1 480 ? -15.280 17.183 0.029 1.0 92.18 ? 480 GLN A O 1 O49373 UNP 480 Q ATOM 3861 C CG . GLN A 1 480 ? -14.057 16.616 3.689 1.0 92.18 ? 480 GLN A CG 1 O49373 UNP 480 Q ATOM 3862 C CD . GLN A 1 480 ? -13.911 15.305 4.449 1.0 92.18 ? 480 GLN A CD 1 O49373 UNP 480 Q ATOM 3863 N NE2 . GLN A 1 480 ? -12.724 15.015 4.931 1.0 92.18 ? 480 GLN A NE2 1 O49373 UNP 480 Q ATOM 3864 O OE1 . GLN A 1 480 ? -14.816 14.507 4.593 1.0 92.18 ? 480 GLN A OE1 1 O49373 UNP 480 Q ATOM 3865 N N . LYS A 1 481 ? -13.527 18.348 0.777 1.0 93.92 ? 481 LYS A N 1 O49373 UNP 481 K ATOM 3866 C CA . LYS A 1 481 ? -12.701 18.082 -0.403 1.0 93.92 ? 481 LYS A CA 1 O49373 UNP 481 K ATOM 3867 C C . LYS A 1 481 ? -11.989 16.737 -0.273 1.0 93.92 ? 481 LYS A C 1 O49373 UNP 481 K ATOM 3868 C CB . LYS A 1 481 ? -11.735 19.248 -0.616 1.0 93.92 ? 481 LYS A CB 1 O49373 UNP 481 K ATOM 3869 O O . LYS A 1 481 ? -10.982 16.637 0.427 1.0 93.92 ? 481 LYS A O 1 O49373 UNP 481 K ATOM 3870 C CG . LYS A 1 481 ? -10.958 19.066 -1.924 1.0 93.92 ? 481 LYS A CG 1 O49373 UNP 481 K ATOM 3871 C CD . LYS A 1 481 ? -10.068 20.282 -2.158 1.0 93.92 ? 481 LYS A CD 1 O49373 UNP 481 K ATOM 3872 C CE . LYS A 1 481 ? -9.332 20.120 -3.485 1.0 93.92 ? 481 LYS A CE 1 O49373 UNP 481 K ATOM 3873 N NZ . LYS A 1 481 ? -8.621 21.372 -3.820 1.0 93.92 ? 481 LYS A NZ 1 O49373 UNP 481 K ATOM 3874 N N . ILE A 1 482 ? -12.453 15.739 -1.016 1.0 95.98 ? 482 ILE A N 1 O49373 UNP 482 I ATOM 3875 C CA . ILE A 1 482 ? -11.858 14.400 -1.018 1.0 95.98 ? 482 ILE A CA 1 O49373 UNP 482 I ATOM 3876 C C . ILE A 1 482 ? -10.776 14.304 -2.096 1.0 95.98 ? 482 ILE A C 1 O49373 UNP 482 I ATOM 3877 C CB . ILE A 1 482 ? -12.947 13.318 -1.142 1.0 95.98 ? 482 ILE A CB 1 O49373 UNP 482 I ATOM 3878 O O . ILE A 1 482 ? -11.055 14.198 -3.289 1.0 95.98 ? 482 ILE A O 1 O49373 UNP 482 I ATOM 3879 C CG1 . ILE A 1 482 ? -14.079 13.509 -0.104 1.0 95.98 ? 482 ILE A CG1 1 O49373 UNP 482 I ATOM 3880 C CG2 . ILE A 1 482 ? -12.271 11.947 -0.996 1.0 95.98 ? 482 ILE A CG2 1 O49373 UNP 482 I ATOM 3881 C CD1 . ILE A 1 482 ? -13.653 13.458 1.368 1.0 95.98 ? 482 ILE A CD1 1 O49373 UNP 482 I ATOM 3882 N N . VAL A 1 483 ? -9.515 14.398 -1.671 1.0 95.49 ? 483 VAL A N 1 O49373 UNP 483 V ATOM 3883 C CA . VAL A 1 483 ? -8.338 14.292 -2.545 1.0 95.49 ? 483 VAL A CA 1 O49373 UNP 483 V ATOM 3884 C C . VAL A 1 483 ? -7.214 13.513 -1.858 1.0 95.49 ? 483 VAL A C 1 O49373 UNP 483 V ATOM 3885 C CB . VAL A 1 483 ? -7.806 15.663 -3.015 1.0 95.49 ? 483 VAL A CB 1 O49373 UNP 483 V ATOM 3886 O O . VAL A 1 483 ? -7.049 13.643 -0.640 1.0 95.49 ? 483 VAL A O 1 O49373 UNP 483 V ATOM 3887 C CG1 . VAL A 1 483 ? -8.776 16.350 -3.983 1.0 95.49 ? 483 VAL A CG1 1 O49373 UNP 483 V ATOM 3888 C CG2 . VAL A 1 483 ? -7.469 16.629 -1.869 1.0 95.49 ? 483 VAL A CG2 1 O49373 UNP 483 V ATOM 3889 N N . PRO A 1 484 ? -6.402 12.751 -2.613 1.0 95.46 ? 484 PRO A N 1 O49373 UNP 484 P ATOM 3890 C CA . PRO A 1 484 ? -5.226 12.094 -2.060 1.0 95.46 ? 484 PRO A CA 1 O49373 UNP 484 P ATOM 3891 C C . PRO A 1 484 ? -4.212 13.092 -1.488 1.0 95.46 ? 484 PRO A C 1 O49373 UNP 484 P ATOM 3892 C CB . PRO A 1 484 ? -4.623 11.275 -3.203 1.0 95.46 ? 484 PRO A CB 1 O49373 UNP 484 P ATOM 3893 O O . PRO A 1 484 ? -3.955 14.151 -2.072 1.0 95.46 ? 484 PRO A O 1 O49373 UNP 484 P ATOM 3894 C CG . PRO A 1 484 ? -5.789 11.069 -4.167 1.0 95.46 ? 484 PRO A CG 1 O49373 UNP 484 P ATOM 3895 C CD . PRO A 1 484 ? -6.588 12.359 -4.005 1.0 95.46 ? 484 PRO A CD 1 O49373 UNP 484 P ATOM 3896 N N . ALA A 1 485 ? -3.614 12.737 -0.356 1.0 93.81 ? 485 ALA A N 1 O49373 UNP 485 A ATOM 3897 C CA . ALA A 1 485 ? -2.408 13.362 0.157 1.0 93.81 ? 485 ALA A CA 1 O49373 UNP 485 A ATOM 3898 C C . ALA A 1 485 ? -1.221 13.032 -0.758 1.0 93.81 ? 485 ALA A C 1 O49373 UNP 485 A ATOM 3899 C CB . ALA A 1 485 ? -2.158 12.863 1.584 1.0 93.81 ? 485 ALA A CB 1 O49373 UNP 485 A ATOM 3900 O O . ALA A 1 485 ? -1.197 11.994 -1.417 1.0 93.81 ? 485 ALA A O 1 O49373 UNP 485 A ATOM 3901 N N . LEU A 1 486 ? -0.219 13.912 -0.795 1.0 92.00 ? 486 LEU A N 1 O49373 UNP 486 L ATOM 3902 C CA . LEU A 1 486 ? 1.043 13.602 -1.461 1.0 92.00 ? 486 LEU A CA 1 O49373 UNP 486 L ATOM 3903 C C . LEU A 1 486 ? 1.888 12.735 -0.530 1.0 92.00 ? 486 LEU A C 1 O49373 UNP 486 L ATOM 3904 C CB . LEU A 1 486 ? 1.783 14.895 -1.850 1.0 92.00 ? 486 LEU A CB 1 O49373 UNP 486 L ATOM 3905 O O . LEU A 1 486 ? 2.497 13.245 0.404 1.0 92.00 ? 486 LEU A O 1 O49373 UNP 486 L ATOM 3906 C CG . LEU A 1 486 ? 1.108 15.739 -2.939 1.0 92.00 ? 486 LEU A CG 1 O49373 UNP 486 L ATOM 3907 C CD1 . LEU A 1 486 ? 1.979 16.969 -3.208 1.0 92.00 ? 486 LEU A CD1 1 O49373 UNP 486 L ATOM 3908 C CD2 . LEU A 1 486 ? 0.927 14.981 -4.256 1.0 92.00 ? 486 LEU A CD2 1 O49373 UNP 486 L ATOM 3909 N N . GLY A 1 487 ? 1.955 11.440 -0.813 1.0 93.00 ? 487 GLY A N 1 O49373 UNP 487 G ATOM 3910 C CA . GLY A 1 487 ? 2.819 10.523 -0.083 1.0 93.00 ? 487 GLY A CA 1 O49373 UNP 487 G ATOM 3911 C C . GLY A 1 487 ? 3.091 9.222 -0.827 1.0 93.00 ? 487 GLY A C 1 O49373 UNP 487 G ATOM 3912 O O . GLY A 1 487 ? 2.536 8.940 -1.894 1.0 93.00 ? 487 GLY A O 1 O49373 UNP 487 G ATOM 3913 N N . PHE A 1 488 ? 3.976 8.410 -0.253 1.0 93.66 ? 488 PHE A N 1 O49373 UNP 488 F ATOM 3914 C CA . PHE A 1 488 ? 4.129 7.015 -0.663 1.0 93.66 ? 488 PHE A CA 1 O49373 UNP 488 F ATOM 3915 C C . PHE A 1 488 ? 2.830 6.230 -0.416 1.0 93.66 ? 488 PHE A C 1 O49373 UNP 488 F ATOM 3916 C CB . PHE A 1 488 ? 5.316 6.407 0.091 1.0 93.66 ? 488 PHE A CB 1 O49373 UNP 488 F ATOM 3917 O O . PHE A 1 488 ? 2.374 5.496 -1.301 1.0 93.66 ? 488 PHE A O 1 O49373 UNP 488 F ATOM 3918 C CG . PHE A 1 488 ? 5.546 4.948 -0.239 1.0 93.66 ? 488 PHE A CG 1 O49373 UNP 488 F ATOM 3919 C CD1 . PHE A 1 488 ? 5.258 3.951 0.711 1.0 93.66 ? 488 PHE A CD1 1 O49373 UNP 488 F ATOM 3920 C CD2 . PHE A 1 488 ? 6.012 4.583 -1.516 1.0 93.66 ? 488 PHE A CD2 1 O49373 UNP 488 F ATOM 3921 C CE1 . PHE A 1 488 ? 5.450 2.596 0.391 1.0 93.66 ? 488 PHE A CE1 1 O49373 UNP 488 F ATOM 3922 C CE2 . PHE A 1 488 ? 6.200 3.228 -1.839 1.0 93.66 ? 488 PHE A CE2 1 O49373 UNP 488 F ATOM 3923 C CZ . PHE A 1 488 ? 5.927 2.235 -0.881 1.0 93.66 ? 488 PHE A CZ 1 O49373 UNP 488 F ATOM 3924 N N . ILE A 1 489 ? 2.206 6.465 0.743 1.0 95.55 ? 489 ILE A N 1 O49373 UNP 489 I ATOM 3925 C CA . ILE A 1 489 ? 0.865 5.991 1.078 1.0 95.55 ? 489 ILE A CA 1 O49373 UNP 489 I ATOM 3926 C C . ILE A 1 489 ? -0.176 6.977 0.544 1.0 95.55 ? 489 ILE A C 1 O49373 UNP 489 I ATOM 3927 C CB . ILE A 1 489 ? 0.714 5.757 2.596 1.0 95.55 ? 489 ILE A CB 1 O49373 UNP 489 I ATOM 3928 O O . ILE A 1 489 ? -0.057 8.185 0.735 1.0 95.55 ? 489 ILE A O 1 O49373 UNP 489 I ATOM 3929 C CG1 . ILE A 1 489 ? 1.794 4.800 3.157 1.0 95.55 ? 489 ILE A CG1 1 O49373 UNP 489 I ATOM 3930 C CG2 . ILE A 1 489 ? -0.699 5.241 2.924 1.0 95.55 ? 489 ILE A CG2 1 O49373 UNP 489 I ATOM 3931 C CD1 . ILE A 1 489 ? 1.856 3.409 2.505 1.0 95.55 ? 489 ILE A CD1 1 O49373 UNP 489 I ATOM 3932 N N . LEU A 1 490 ? -1.197 6.458 -0.133 1.0 95.90 ? 490 LEU A N 1 O49373 UNP 490 L ATOM 3933 C CA . LEU A 1 490 ? -2.260 7.235 -0.763 1.0 95.90 ? 490 LEU A CA 1 O49373 UNP 490 L ATOM 3934 C C . LEU A 1 490 ? -3.370 7.594 0.242 1.0 95.90 ? 490 LEU A C 1 O49373 UNP 490 L ATOM 3935 C CB . LEU A 1 490 ? -2.776 6.443 -1.982 1.0 95.90 ? 490 LEU A CB 1 O49373 UNP 490 L ATOM 3936 O O . LEU A 1 490 ? -4.532 7.303 -0.011 1.0 95.90 ? 490 LEU A O 1 O49373 UNP 490 L ATOM 3937 C CG . LEU A 1 490 ? -3.604 7.297 -2.962 1.0 95.90 ? 490 LEU A CG 1 O49373 UNP 490 L ATOM 3938 C CD1 . LEU A 1 490 ? -2.702 8.132 -3.874 1.0 95.90 ? 490 LEU A CD1 1 O49373 UNP 490 L ATOM 3939 C CD2 . LEU A 1 490 ? -4.469 6.393 -3.834 1.0 95.90 ? 490 LEU A CD2 1 O49373 UNP 490 L ATOM 3940 N N . SER A 1 491 ? -3.045 8.179 1.395 1.0 95.63 ? 491 SER A N 1 O49373 UNP 491 S ATOM 3941 C CA . SER A 1 491 ? -4.054 8.612 2.376 1.0 95.63 ? 491 SER A CA 1 O49373 UNP 491 S ATOM 3942 C C . SER A 1 491 ? -4.877 9.806 1.863 1.0 95.63 ? 491 SER A C 1 O49373 UNP 491 S ATOM 3943 C CB . SER A 1 491 ? -3.386 8.917 3.722 1.0 95.63 ? 491 SER A CB 1 O49373 UNP 491 S ATOM 3944 O O . SER A 1 491 ? -4.551 10.420 0.844 1.0 95.63 ? 491 SER A O 1 O49373 UNP 491 S ATOM 3945 O OG . SER A 1 491 ? -2.434 9.954 3.585 1.0 95.63 ? 491 SER A OG 1 O49373 UNP 491 S ATOM 3946 N N . MET A 1 492 ? -5.971 10.154 2.538 1.0 96.06 ? 492 MET A N 1 O49373 UNP 492 M ATOM 3947 C CA . MET A 1 492 ? -6.754 11.356 2.243 1.0 96.06 ? 492 MET A CA 1 O49373 UNP 492 M ATOM 3948 C C . MET A 1 492 ? -6.100 12.581 2.876 1.0 96.06 ? 492 MET A C 1 O49373 UNP 492 M ATOM 3949 C CB . MET A 1 492 ? -8.198 11.230 2.743 1.0 96.06 ? 492 MET A CB 1 O49373 UNP 492 M ATOM 3950 O O . MET A 1 492 ? -5.802 12.595 4.071 1.0 96.06 ? 492 MET A O 1 O49373 UNP 492 M ATOM 3951 C CG . MET A 1 492 ? -8.916 10.017 2.157 1.0 96.06 ? 492 MET A CG 1 O49373 UNP 492 M ATOM 3952 S SD . MET A 1 492 ? -10.614 9.896 2.745 1.0 96.06 ? 492 MET A SD 1 O49373 UNP 492 M ATOM 3953 C CE . MET A 1 492 ? -11.166 8.482 1.776 1.0 96.06 ? 492 MET A CE 1 O49373 UNP 492 M ATOM 3954 N N . LYS A 1 493 ? -5.938 13.650 2.089 1.0 94.38 ? 493 LYS A N 1 O49373 UNP 493 K ATOM 3955 C CA . LYS A 1 493 ? -5.281 14.894 2.524 1.0 94.38 ? 493 LYS A CA 1 O49373 UNP 493 K ATOM 3956 C C . LYS A 1 493 ? -5.973 15.578 3.709 1.0 94.38 ? 493 LYS A C 1 O49373 UNP 493 K ATOM 3957 C CB . LYS A 1 493 ? -5.215 15.840 1.317 1.0 94.38 ? 493 LYS A CB 1 O49373 UNP 493 K ATOM 3958 O O . LYS A 1 493 ? -5.321 16.284 4.470 1.0 94.38 ? 493 LYS A O 1 O49373 UNP 493 K ATOM 3959 C CG . LYS A 1 493 ? -4.410 17.101 1.640 1.0 94.38 ? 493 LYS A CG 1 O49373 UNP 493 K ATOM 3960 C CD . LYS A 1 493 ? -4.268 18.013 0.426 1.0 94.38 ? 493 LYS A CD 1 O49373 UNP 493 K ATOM 3961 C CE . LYS A 1 493 ? -3.539 19.265 0.914 1.0 94.38 ? 493 LYS A CE 1 O49373 UNP 493 K ATOM 3962 N NZ . LYS A 1 493 ? -3.323 20.231 -0.182 1.0 94.38 ? 493 LYS A NZ 1 O49373 UNP 493 K ATOM 3963 N N . HIS A 1 494 ? -7.288 15.423 3.813 1.0 95.10 ? 494 HIS A N 1 O49373 UNP 494 H ATOM 3964 C CA . HIS A 1 494 ? -8.135 16.140 4.767 1.0 95.10 ? 494 HIS A CA 1 O49373 UNP 494 H ATOM 3965 C C . HIS A 1 494 ? -8.922 15.184 5.682 1.0 95.10 ? 494 HIS A C 1 O49373 UNP 494 H ATOM 3966 C CB . HIS A 1 494 ? -9.036 17.114 3.983 1.0 95.10 ? 494 HIS A CB 1 O49373 UNP 494 H ATOM 3967 O O . HIS A 1 494 ? -9.953 15.584 6.222 1.0 95.10 ? 494 HIS A O 1 O49373 UNP 494 H ATOM 3968 C CG . HIS A 1 494 ? -8.268 18.122 3.157 1.0 95.10 ? 494 HIS A CG 1 O49373 UNP 494 H ATOM 3969 C CD2 . HIS A 1 494 ? -8.309 18.297 1.799 1.0 95.10 ? 494 HIS A CD2 1 O49373 UNP 494 H ATOM 3970 N ND1 . HIS A 1 494 ? -7.383 19.047 3.651 1.0 95.10 ? 494 HIS A ND1 1 O49373 UNP 494 H ATOM 3971 C CE1 . HIS A 1 494 ? -6.921 19.775 2.625 1.0 95.10 ? 494 HIS A CE1 1 O49373 UNP 494 H ATOM 3972 N NE2 . HIS A 1 494 ? -7.436 19.347 1.457 1.0 95.10 ? 494 HIS A NE2 1 O49373 UNP 494 H ATOM 3973 N N . GLY A 1 495 ? -8.467 13.930 5.809 1.0 95.30 ? 495 GLY A N 1 O49373 UNP 495 G ATOM 3974 C CA . GLY A 1 495 ? -9.213 12.863 6.484 1.0 95.30 ? 495 GLY A CA 1 O49373 UNP 495 G ATOM 3975 C C . GLY A 1 495 ? -10.539 12.536 5.790 1.0 95.30 ? 495 GLY A C 1 O49373 UNP 495 G ATOM 3976 O O . GLY A 1 495 ? -10.774 12.955 4.653 1.0 95.30 ? 495 GLY A O 1 O49373 UNP 495 G ATOM 3977 N N . LEU A 1 496 ? -11.421 11.825 6.489 1.0 97.49 ? 496 LEU A N 1 O49373 UNP 496 L ATOM 3978 C CA . LEU A 1 496 ? -12.793 11.535 6.066 1.0 97.49 ? 496 LEU A CA 1 O49373 UNP 496 L ATOM 3979 C C . LEU A 1 496 ? -13.747 11.933 7.192 1.0 97.49 ? 496 LEU A C 1 O49373 UNP 496 L ATOM 3980 C CB . LEU A 1 496 ? -12.919 10.047 5.694 1.0 97.49 ? 496 LEU A CB 1 O49373 UNP 496 L ATOM 3981 O O . LEU A 1 496 ? -13.983 11.154 8.112 1.0 97.49 ? 496 LEU A O 1 O49373 UNP 496 L ATOM 3982 C CG . LEU A 1 496 ? -14.298 9.666 5.120 1.0 97.49 ? 496 LEU A CG 1 O49373 UNP 496 L ATOM 3983 C CD1 . LEU A 1 496 ? -14.635 10.430 3.836 1.0 97.49 ? 496 LEU A CD1 1 O49373 UNP 496 L ATOM 3984 C CD2 . LEU A 1 496 ? -14.323 8.172 4.803 1.0 97.49 ? 496 LEU A CD2 1 O49373 UNP 496 L ATOM 3985 N N . GLN A 1 497 ? -14.264 13.158 7.130 1.0 97.61 ? 497 GLN A N 1 O49373 UNP 497 Q ATOM 3986 C CA . GLN A 1 497 ? -15.154 13.689 8.154 1.0 97.61 ? 497 GLN A CA 1 O49373 UNP 497 Q ATOM 3987 C C . GLN A 1 497 ? -16.551 13.123 7.938 1.0 97.61 ? 497 GLN A C 1 O49373 UNP 497 Q ATOM 3988 C CB . GLN A 1 497 ? -15.170 15.226 8.121 1.0 97.61 ? 497 GLN A CB 1 O49373 UNP 497 Q ATOM 3989 O O . GLN A 1 497 ? -17.147 13.303 6.873 1.0 97.61 ? 497 GLN A O 1 O49373 UNP 497 Q ATOM 3990 C CG . GLN A 1 497 ? -13.792 15.852 8.386 1.0 97.61 ? 497 GLN A CG 1 O49373 UNP 497 Q ATOM 3991 C CD . GLN A 1 497 ? -13.209 15.500 9.751 1.0 97.61 ? 497 GLN A CD 1 O49373 UNP 497 Q ATOM 3992 N NE2 . GLN A 1 497 ? -11.902 15.498 9.882 1.0 97.61 ? 497 GLN A NE2 1 O49373 UNP 497 Q ATOM 3993 O OE1 . GLN A 1 497 ? -13.903 15.234 10.715 1.0 97.61 ? 497 GLN A OE1 1 O49373 UNP 497 Q ATOM 3994 N N . ILE A 1 498 ? -17.074 12.445 8.952 1.0 97.30 ? 498 ILE A N 1 O49373 UNP 498 I ATOM 3995 C CA . ILE A 1 498 ? -18.389 11.816 8.908 1.0 97.30 ? 498 ILE A CA 1 O49373 UNP 498 I ATOM 3996 C C . ILE A 1 498 ? -19.239 12.233 10.100 1.0 97.30 ? 498 ILE A C 1 O49373 UNP 498 I ATOM 3997 C CB . ILE A 1 498 ? -18.283 10.278 8.812 1.0 97.30 ? 498 ILE A CB 1 O49373 UNP 498 I ATOM 3998 O O . ILE A 1 498 ? -18.716 12.599 11.149 1.0 97.30 ? 498 ILE A O 1 O49373 UNP 498 I ATOM 3999 C CG1 . ILE A 1 498 ? -17.671 9.630 10.075 1.0 97.30 ? 498 ILE A CG1 1 O49373 UNP 498 I ATOM 4000 C CG2 . ILE A 1 498 ? -17.496 9.863 7.555 1.0 97.30 ? 498 ILE A CG2 1 O49373 UNP 498 I ATOM 4001 C CD1 . ILE A 1 498 ? -18.058 8.159 10.247 1.0 97.30 ? 498 ILE A CD1 1 O49373 UNP 498 I ATOM 4002 N N . THR A 1 499 ? -20.551 12.098 9.960 1.0 97.04 ? 499 THR A N 1 O49373 UNP 499 T ATOM 4003 C CA . THR A 1 499 ? -21.437 11.838 11.094 1.0 97.04 ? 499 THR A CA 1 O49373 UNP 499 T ATOM 4004 C C . THR A 1 499 ? -21.820 10.364 11.091 1.0 97.04 ? 499 THR A C 1 O49373 UNP 499 T ATOM 4005 C CB . THR A 1 499 ? -22.667 12.749 11.107 1.0 97.04 ? 499 THR A CB 1 O49373 UNP 499 T ATOM 4006 O O . THR A 1 499 ? -21.966 9.739 10.034 1.0 97.04 ? 499 THR A O 1 O49373 UNP 499 T ATOM 4007 C CG2 . THR A 1 499 ? -22.269 14.218 11.239 1.0 97.04 ? 499 THR A CG2 1 O49373 UNP 499 T ATOM 4008 O OG1 . THR A 1 499 ? -23.425 12.648 9.923 1.0 97.04 ? 499 THR A OG1 1 O49373 UNP 499 T ATOM 4009 N N . VAL A 1 500 ? -21.943 9.796 12.286 1.0 96.15 ? 500 VAL A N 1 O49373 UNP 500 V ATOM 4010 C CA . VAL A 1 500 ? -22.325 8.401 12.497 1.0 96.15 ? 500 VAL A CA 1 O49373 UNP 500 V ATOM 4011 C C . VAL A 1 500 ? -23.618 8.367 13.298 1.0 96.15 ? 500 VAL A C 1 O49373 UNP 500 V ATOM 4012 C CB . VAL A 1 500 ? -21.167 7.606 13.135 1.0 96.15 ? 500 VAL A CB 1 O49373 UNP 500 V ATOM 4013 O O . VAL A 1 500 ? -23.803 9.155 14.215 1.0 96.15 ? 500 VAL A O 1 O49373 UNP 500 V ATOM 4014 C CG1 . VAL A 1 500 ? -20.748 8.103 14.522 1.0 96.15 ? 500 VAL A CG1 1 O49373 UNP 500 V ATOM 4015 C CG2 . VAL A 1 500 ? -21.505 6.117 13.211 1.0 96.15 ? 500 VAL A CG2 1 O49373 UNP 500 V ATOM 4016 N N . THR A 1 501 ? -24.533 7.474 12.939 1.0 96.07 ? 501 THR A N 1 O49373 UNP 501 T ATOM 4017 C CA . THR A 1 501 ? -25.766 7.226 13.699 1.0 96.07 ? 501 THR A CA 1 O49373 UNP 501 T ATOM 4018 C C . THR A 1 501 ? -25.967 5.725 13.839 1.0 96.07 ? 501 THR A C 1 O49373 UNP 501 T ATOM 4019 C CB . THR A 1 501 ? -26.995 7.894 13.057 1.0 96.07 ? 501 THR A CB 1 O49373 UNP 501 T ATOM 4020 O O . THR A 1 501 ? -25.630 4.976 12.921 1.0 96.07 ? 501 THR A O 1 O49373 UNP 501 T ATOM 4021 C CG2 . THR A 1 501 ? -26.951 9.416 13.178 1.0 96.07 ? 501 THR A CG2 1 O49373 UNP 501 T ATOM 4022 O OG1 . THR A 1 501 ? -27.089 7.616 11.680 1.0 96.07 ? 501 THR A OG1 1 O49373 UNP 501 T ATOM 4023 N N . LYS A 1 502 ? -26.482 5.262 14.984 1.0 94.09 ? 502 LYS A N 1 O49373 UNP 502 K ATOM 4024 C CA . LYS A 1 502 ? -26.840 3.848 15.154 1.0 94.09 ? 502 LYS A CA 1 O49373 UNP 502 K ATOM 4025 C C . LYS A 1 502 ? -28.035 3.521 14.264 1.0 94.09 ? 502 LYS A C 1 O49373 UNP 502 K ATOM 4026 C CB . LYS A 1 502 ? -27.167 3.520 16.619 1.0 94.09 ? 502 LYS A CB 1 O49373 UNP 502 K ATOM 4027 O O . LYS A 1 502 ? -29.015 4.264 14.242 1.0 94.09 ? 502 LYS A O 1 O49373 UNP 502 K ATOM 4028 C CG . LYS A 1 502 ? -25.912 3.376 17.491 1.0 94.09 ? 502 LYS A CG 1 O49373 UNP 502 K ATOM 4029 C CD . LYS A 1 502 ? -26.302 3.147 18.960 1.0 94.09 ? 502 LYS A CD 1 O49373 UNP 502 K ATOM 4030 C CE . LYS A 1 502 ? -25.057 2.889 19.814 1.0 94.09 ? 502 LYS A CE 1 O49373 UNP 502 K ATOM 4031 N NZ . LYS A 1 502 ? -25.302 3.043 21.275 1.0 94.09 ? 502 LYS A NZ 1 O49373 UNP 502 K ATOM 4032 N N . ARG A 1 503 ? -27.979 2.382 13.581 1.0 88.20 ? 503 ARG A N 1 O49373 UNP 503 R ATOM 4033 C CA . ARG A 1 503 ? -29.151 1.838 12.896 1.0 88.20 ? 503 ARG A CA 1 O49373 UNP 503 R ATOM 4034 C C . ARG A 1 503 ? -30.155 1.348 13.924 1.0 88.20 ? 503 ARG A C 1 O49373 UNP 503 R ATOM 4035 C CB . ARG A 1 503 ? -28.738 0.717 11.940 1.0 88.20 ? 503 ARG A CB 1 O49373 UNP 503 R ATOM 4036 O O . ARG A 1 503 ? -29.798 0.615 14.844 1.0 88.20 ? 503 ARG A O 1 O49373 UNP 503 R ATOM 4037 C CG . ARG A 1 503 ? -28.156 1.352 10.683 1.0 88.20 ? 503 ARG A CG 1 O49373 UNP 503 R ATOM 4038 C CD . ARG A 1 503 ? -27.715 0.288 9.696 1.0 88.20 ? 503 ARG A CD 1 O49373 UNP 503 R ATOM 4039 N NE . ARG A 1 503 ? -27.454 0.933 8.414 1.0 88.20 ? 503 ARG A NE 1 O49373 UNP 503 R ATOM 4040 N NH1 . ARG A 1 503 ? -27.539 -0.907 7.088 1.0 88.20 ? 503 ARG A NH1 1 O49373 UNP 503 R ATOM 4041 N NH2 . ARG A 1 503 ? -27.162 1.130 6.214 1.0 88.20 ? 503 ARG A NH2 1 O49373 UNP 503 R ATOM 4042 C CZ . ARG A 1 503 ? -27.386 0.373 7.241 1.0 88.20 ? 503 ARG A CZ 1 O49373 UNP 503 R ATOM 4043 N N . CYS A 1 504 ? -31.418 1.727 13.750 1.0 73.10 ? 504 CYS A N 1 O49373 UNP 504 C ATOM 4044 C CA . CYS A 1 504 ? -32.501 1.045 14.445 1.0 73.10 ? 504 CYS A CA 1 O49373 UNP 504 C ATOM 4045 C C . CYS A 1 504 ? -32.551 -0.385 13.900 1.0 73.10 ? 504 CYS A C 1 O49373 UNP 504 C ATOM 4046 C CB . CYS A 1 504 ? -33.819 1.799 14.226 1.0 73.10 ? 504 CYS A CB 1 O49373 UNP 504 C ATOM 4047 O O . CYS A 1 504 ? -32.681 -0.569 12.689 1.0 73.10 ? 504 CYS A O 1 O49373 UNP 504 C ATOM 4048 S SG . CYS A 1 504 ? -33.750 3.416 15.055 1.0 73.10 ? 504 CYS A SG 1 O49373 UNP 504 C ATOM 4049 N N . SER A 1 505 ? -32.408 -1.390 14.765 1.0 58.06 ? 505 SER A N 1 O49373 UNP 505 S ATOM 4050 C CA . SER A 1 505 ? -32.749 -2.762 14.392 1.0 58.06 ? 505 SER A CA 1 O49373 UNP 505 S ATOM 4051 C C . SER A 1 505 ? -34.211 -2.762 13.952 1.0 58.06 ? 505 SER A C 1 O49373 UNP 505 S ATOM 4052 C CB . SER A 1 505 ? -32.535 -3.711 15.578 1.0 58.06 ? 505 SER A CB 1 O49373 UNP 505 S ATOM 4053 O O . SER A 1 505 ? -35.071 -2.401 14.759 1.0 58.06 ? 505 SER A O 1 O49373 UNP 505 S ATOM 4054 O OG . SER A 1 505 ? -33.175 -3.209 16.737 1.0 58.06 ? 505 SER A OG 1 O49373 UNP 505 S ATOM 4055 N N . ALA A 1 506 ? -34.457 -3.071 12.678 1.0 42.49 ? 506 ALA A N 1 O49373 UNP 506 A ATOM 4056 C CA . ALA A 1 506 ? -35.805 -3.285 12.161 1.0 42.49 ? 506 ALA A CA 1 O49373 UNP 506 A ATOM 4057 C C . ALA A 1 506 ? -36.485 -4.455 12.880 1.0 42.49 ? 506 ALA A C 1 O49373 UNP 506 A ATOM 4058 C CB . ALA A 1 506 ? -35.741 -3.494 10.642 1.0 42.49 ? 506 ALA A CB 1 O49373 UNP 506 A ATOM 4059 O O . ALA A 1 506 ? -35.758 -5.410 13.253 1.0 42.49 ? 506 ALA A O 1 O49373 UNP 506 A ATOM 4060 O OXT . ALA A 1 506 ? -37.722 -4.347 13.012 1.0 42.49 ? 506 ALA A OXT 1 O49373 UNP 506 A # ciftools-java-ciftools-java-7.0.1/src/test/resources/cif/AF-P41068-F1-model_v4.cif000066400000000000000000005546361476632315300271210ustar00rootroot00000000000000data_AF-P41068-F1 # _entry.id AF-P41068-F1 # loop_ _atom_type.symbol C N O S # loop_ _audit_author.name _audit_author.pdbx_ordinal "Jumper, John" 1 "Evans, Richard" 2 "Pritzel, Alexander" 3 "Green, Tim" 4 "Figurnov, Michael" 5 "Ronneberger, Olaf" 6 "Tunyasuvunakool, Kathryn" 7 "Bates, Russ" 8 "Zidek, Augustin" 9 "Potapenko, Anna" 10 "Bridgland, Alex" 11 "Meyer, Clemens" 12 "Kohl, Simon A. A." 13 "Ballard, Andrew J." 14 "Cowie, Andrew" 15 "Romera-Paredes, Bernardino" 16 "Nikolov, Stanislav" 17 "Jain, Rishub" 18 "Adler, Jonas" 19 "Back, Trevor" 20 "Petersen, Stig" 21 "Reiman, David" 22 "Clancy, Ellen" 23 "Zielinski, Michal" 24 "Steinegger, Martin" 25 "Pacholska, Michalina" 26 "Berghammer, Tamas" 27 "Silver, David" 28 "Vinyals, Oriol" 29 "Senior, Andrew W." 30 "Kavukcuoglu, Koray" 31 "Kohli, Pushmeet" 32 "Hassabis, Demis" 33 # _audit_conform.dict_location https://raw.githubusercontent.com/ihmwg/ModelCIF/master/dist/mmcif_ma.dic _audit_conform.dict_name mmcif_ma.dic _audit_conform.dict_version 1.3.9 # loop_ _chem_comp.formula _chem_comp.formula_weight _chem_comp.id _chem_comp.mon_nstd_flag _chem_comp.name _chem_comp.pdbx_synonyms _chem_comp.type "C3 H7 N O2" 89.093 ALA y ALANINE ? "L-PEPTIDE LINKING" "C6 H15 N4 O2" 175.209 ARG y ARGININE ? "L-PEPTIDE LINKING" "C4 H8 N2 O3" 132.118 ASN y ASPARAGINE ? "L-PEPTIDE LINKING" "C4 H7 N O4" 133.103 ASP y "ASPARTIC ACID" ? "L-PEPTIDE LINKING" "C3 H7 N O2 S" 121.158 CYS y CYSTEINE ? "L-PEPTIDE LINKING" "C5 H10 N2 O3" 146.144 GLN y GLUTAMINE ? "L-PEPTIDE LINKING" "C5 H9 N O4" 147.129 GLU y "GLUTAMIC ACID" ? "L-PEPTIDE LINKING" "C2 H5 N O2" 75.067 GLY y GLYCINE ? "PEPTIDE LINKING" "C6 H10 N3 O2" 156.162 HIS y HISTIDINE ? "L-PEPTIDE LINKING" "C6 H13 N O2" 131.173 ILE y ISOLEUCINE ? "L-PEPTIDE LINKING" "C6 H13 N O2" 131.173 LEU y LEUCINE ? "L-PEPTIDE LINKING" "C6 H15 N2 O2" 147.195 LYS y LYSINE ? "L-PEPTIDE LINKING" "C5 H11 N O2 S" 149.211 MET y METHIONINE ? "L-PEPTIDE LINKING" "C9 H11 N O2" 165.189 PHE y PHENYLALANINE ? "L-PEPTIDE LINKING" "C5 H9 N O2" 115.130 PRO y PROLINE ? "L-PEPTIDE LINKING" "C3 H7 N O3" 105.093 SER y SERINE ? "L-PEPTIDE LINKING" "C4 H9 N O3" 119.119 THR y THREONINE ? "L-PEPTIDE LINKING" "C11 H12 N2 O2" 204.225 TRP y TRYPTOPHAN ? "L-PEPTIDE LINKING" "C9 H11 N O3" 181.189 TYR y TYROSINE ? "L-PEPTIDE LINKING" "C5 H11 N O2" 117.146 VAL y VALINE ? "L-PEPTIDE LINKING" # _citation.book_publisher ? _citation.country UK _citation.id primary _citation.journal_full Nature _citation.journal_id_ASTM NATUAS _citation.journal_id_CSD 0006 _citation.journal_id_ISSN 0028-0836 _citation.journal_volume 596 _citation.page_first 583 _citation.page_last 589 _citation.pdbx_database_id_DOI 10.1038/s41586-021-03819-2 _citation.pdbx_database_id_PubMed 34265844 _citation.title "Highly accurate protein structure prediction with AlphaFold" _citation.year 2021 # loop_ _citation_author.citation_id _citation_author.name _citation_author.ordinal 1 "Jumper, John" 1 1 "Evans, Richard" 2 1 "Pritzel, Alexander" 3 1 "Green, Tim" 4 1 "Figurnov, Michael" 5 1 "Ronneberger, Olaf" 6 1 "Tunyasuvunakool, Kathryn" 7 1 "Bates, Russ" 8 1 "Zidek, Augustin" 9 1 "Potapenko, Anna" 10 1 "Bridgland, Alex" 11 1 "Meyer, Clemens" 12 1 "Kohl, Simon A. A." 13 1 "Ballard, Andrew J." 14 1 "Cowie, Andrew" 15 1 "Romera-Paredes, Bernardino" 16 1 "Nikolov, Stanislav" 17 1 "Jain, Rishub" 18 1 "Adler, Jonas" 19 1 "Back, Trevor" 20 1 "Petersen, Stig" 21 1 "Reiman, David" 22 1 "Clancy, Ellen" 23 1 "Zielinski, Michal" 24 1 "Steinegger, Martin" 25 1 "Pacholska, Michalina" 26 1 "Berghammer, Tamas" 27 1 "Silver, David" 28 1 "Vinyals, Oriol" 29 1 "Senior, Andrew W." 30 1 "Kavukcuoglu, Koray" 31 1 "Kohli, Pushmeet" 32 1 "Hassabis, Demis" 33 # _database_2.database_code AF-P41068-F1 _database_2.database_id AlphaFoldDB # _entity.details ? _entity.formula_weight ? _entity.id 1 _entity.pdbx_description "Protein TraP" _entity.pdbx_ec ? _entity.pdbx_fragment ? _entity.pdbx_mutation ? _entity.pdbx_number_of_molecules 1 _entity.src_method man _entity.type polymer # _entity_poly.entity_id 1 _entity_poly.nstd_linkage no _entity_poly.nstd_monomer no _entity_poly.pdbx_seq_one_letter_code ;MANNMSSRQACHAARYVVARVLRGLFWCLKYTVILPLATMALMALFVLWKDNTTPGKLLVKEINFVRQTAPAGQFPVSEC WFSSSDSSGRSEIQGICHYRAADAADYVRETDRSLMQLVTALWATLALMYVSLAAITGKYPVRPGKMKCIRVVTADEHLK EVYTEDASLPGKIRKCPVYLPDDRTNRNNGDKNEHA ; _entity_poly.pdbx_seq_one_letter_code_can ;MANNMSSRQACHAARYVVARVLRGLFWCLKYTVILPLATMALMALFVLWKDNTTPGKLLVKEINFVRQTAPAGQFPVSEC WFSSSDSSGRSEIQGICHYRAADAADYVRETDRSLMQLVTALWATLALMYVSLAAITGKYPVRPGKMKCIRVVTADEHLK EVYTEDASLPGKIRKCPVYLPDDRTNRNNGDKNEHA ; _entity_poly.pdbx_strand_id A _entity_poly.type polypeptide(L) # loop_ _entity_poly_seq.entity_id _entity_poly_seq.hetero _entity_poly_seq.mon_id _entity_poly_seq.num 1 n MET 1 1 n ALA 2 1 n ASN 3 1 n ASN 4 1 n MET 5 1 n SER 6 1 n SER 7 1 n ARG 8 1 n GLN 9 1 n ALA 10 1 n CYS 11 1 n HIS 12 1 n ALA 13 1 n ALA 14 1 n ARG 15 1 n TYR 16 1 n VAL 17 1 n VAL 18 1 n ALA 19 1 n ARG 20 1 n VAL 21 1 n LEU 22 1 n ARG 23 1 n GLY 24 1 n LEU 25 1 n PHE 26 1 n TRP 27 1 n CYS 28 1 n LEU 29 1 n LYS 30 1 n TYR 31 1 n THR 32 1 n VAL 33 1 n ILE 34 1 n LEU 35 1 n PRO 36 1 n LEU 37 1 n ALA 38 1 n THR 39 1 n MET 40 1 n ALA 41 1 n LEU 42 1 n MET 43 1 n ALA 44 1 n LEU 45 1 n PHE 46 1 n VAL 47 1 n LEU 48 1 n TRP 49 1 n LYS 50 1 n ASP 51 1 n ASN 52 1 n THR 53 1 n THR 54 1 n PRO 55 1 n GLY 56 1 n LYS 57 1 n LEU 58 1 n LEU 59 1 n VAL 60 1 n LYS 61 1 n GLU 62 1 n ILE 63 1 n ASN 64 1 n PHE 65 1 n VAL 66 1 n ARG 67 1 n GLN 68 1 n THR 69 1 n ALA 70 1 n PRO 71 1 n ALA 72 1 n GLY 73 1 n GLN 74 1 n PHE 75 1 n PRO 76 1 n VAL 77 1 n SER 78 1 n GLU 79 1 n CYS 80 1 n TRP 81 1 n PHE 82 1 n SER 83 1 n SER 84 1 n SER 85 1 n ASP 86 1 n SER 87 1 n SER 88 1 n GLY 89 1 n ARG 90 1 n SER 91 1 n GLU 92 1 n ILE 93 1 n GLN 94 1 n GLY 95 1 n ILE 96 1 n CYS 97 1 n HIS 98 1 n TYR 99 1 n ARG 100 1 n ALA 101 1 n ALA 102 1 n ASP 103 1 n ALA 104 1 n ALA 105 1 n ASP 106 1 n TYR 107 1 n VAL 108 1 n ARG 109 1 n GLU 110 1 n THR 111 1 n ASP 112 1 n ARG 113 1 n SER 114 1 n LEU 115 1 n MET 116 1 n GLN 117 1 n LEU 118 1 n VAL 119 1 n THR 120 1 n ALA 121 1 n LEU 122 1 n TRP 123 1 n ALA 124 1 n THR 125 1 n LEU 126 1 n ALA 127 1 n LEU 128 1 n MET 129 1 n TYR 130 1 n VAL 131 1 n SER 132 1 n LEU 133 1 n ALA 134 1 n ALA 135 1 n ILE 136 1 n THR 137 1 n GLY 138 1 n LYS 139 1 n TYR 140 1 n PRO 141 1 n VAL 142 1 n ARG 143 1 n PRO 144 1 n GLY 145 1 n LYS 146 1 n MET 147 1 n LYS 148 1 n CYS 149 1 n ILE 150 1 n ARG 151 1 n VAL 152 1 n VAL 153 1 n THR 154 1 n ALA 155 1 n ASP 156 1 n GLU 157 1 n HIS 158 1 n LEU 159 1 n LYS 160 1 n GLU 161 1 n VAL 162 1 n TYR 163 1 n THR 164 1 n GLU 165 1 n ASP 166 1 n ALA 167 1 n SER 168 1 n LEU 169 1 n PRO 170 1 n GLY 171 1 n LYS 172 1 n ILE 173 1 n ARG 174 1 n LYS 175 1 n CYS 176 1 n PRO 177 1 n VAL 178 1 n TYR 179 1 n LEU 180 1 n PRO 181 1 n ASP 182 1 n ASP 183 1 n ARG 184 1 n THR 185 1 n ASN 186 1 n ARG 187 1 n ASN 188 1 n ASN 189 1 n GLY 190 1 n ASP 191 1 n LYS 192 1 n ASN 193 1 n GLU 194 1 n HIS 195 1 n ALA 196 # loop_ _ma_data.content_type _ma_data.id _ma_data.name "model coordinates" 1 Model "input structure" 2 "Input structure" # _ma_model_list.data_id 1 _ma_model_list.model_group_id 1 _ma_model_list.model_group_name "AlphaFold Monomer v2.0 model" _ma_model_list.model_id 1 _ma_model_list.model_name "Top ranked model" _ma_model_list.model_type "Ab initio model" _ma_model_list.ordinal_id 1 # loop_ _ma_protocol_step.method_type _ma_protocol_step.ordinal_id _ma_protocol_step.protocol_id _ma_protocol_step.step_id "coevolution MSA" 1 1 1 "template search" 2 1 2 modeling 3 1 3 # loop_ _ma_qa_metric.id _ma_qa_metric.mode _ma_qa_metric.name _ma_qa_metric.software_group_id _ma_qa_metric.type 1 global pLDDT 1 pLDDT 2 local pLDDT 1 pLDDT # _ma_qa_metric_global.metric_id 1 _ma_qa_metric_global.metric_value 68.62 _ma_qa_metric_global.model_id 1 _ma_qa_metric_global.ordinal_id 1 # loop_ _ma_qa_metric_local.label_asym_id _ma_qa_metric_local.label_comp_id _ma_qa_metric_local.label_seq_id _ma_qa_metric_local.metric_id _ma_qa_metric_local.metric_value _ma_qa_metric_local.model_id _ma_qa_metric_local.ordinal_id A MET 1 2 50.05 1 1 A ALA 2 2 56.35 1 2 A ASN 3 2 57.35 1 3 A ASN 4 2 61.32 1 4 A MET 5 2 55.10 1 5 A SER 6 2 63.68 1 6 A SER 7 2 62.84 1 7 A ARG 8 2 63.31 1 8 A GLN 9 2 64.55 1 9 A ALA 10 2 69.13 1 10 A CYS 11 2 71.37 1 11 A HIS 12 2 72.47 1 12 A ALA 13 2 76.00 1 13 A ALA 14 2 78.71 1 14 A ARG 15 2 78.51 1 15 A TYR 16 2 76.52 1 16 A VAL 17 2 80.23 1 17 A VAL 18 2 82.86 1 18 A ALA 19 2 81.87 1 19 A ARG 20 2 77.30 1 20 A VAL 21 2 83.05 1 21 A LEU 22 2 85.96 1 22 A ARG 23 2 83.52 1 23 A GLY 24 2 82.21 1 24 A LEU 25 2 85.38 1 25 A PHE 26 2 87.14 1 26 A TRP 27 2 84.95 1 27 A CYS 28 2 82.93 1 28 A LEU 29 2 88.55 1 29 A LYS 30 2 87.19 1 30 A TYR 31 2 85.93 1 31 A THR 32 2 87.13 1 32 A VAL 33 2 88.45 1 33 A ILE 34 2 90.58 1 34 A LEU 35 2 90.41 1 35 A PRO 36 2 89.97 1 36 A LEU 37 2 91.58 1 37 A ALA 38 2 93.01 1 38 A THR 39 2 93.05 1 39 A MET 40 2 92.70 1 40 A ALA 41 2 91.40 1 41 A LEU 42 2 91.97 1 42 A MET 43 2 90.06 1 43 A ALA 44 2 86.40 1 44 A LEU 45 2 87.42 1 45 A PHE 46 2 87.72 1 46 A VAL 47 2 83.56 1 47 A LEU 48 2 82.05 1 48 A TRP 49 2 82.00 1 49 A LYS 50 2 79.89 1 50 A ASP 51 2 76.83 1 51 A ASN 52 2 72.85 1 52 A THR 53 2 76.37 1 53 A THR 54 2 83.50 1 54 A PRO 55 2 81.91 1 55 A GLY 56 2 86.59 1 56 A LYS 57 2 88.32 1 57 A LEU 58 2 88.30 1 58 A LEU 59 2 89.51 1 59 A VAL 60 2 92.78 1 60 A LYS 61 2 90.52 1 61 A GLU 62 2 88.83 1 62 A ILE 63 2 90.74 1 63 A ASN 64 2 92.45 1 64 A PHE 65 2 89.74 1 65 A VAL 66 2 89.62 1 66 A ARG 67 2 88.62 1 67 A GLN 68 2 89.06 1 68 A THR 69 2 87.39 1 69 A ALA 70 2 87.74 1 70 A PRO 71 2 88.14 1 71 A ALA 72 2 86.34 1 72 A GLY 73 2 86.77 1 73 A GLN 74 2 90.74 1 74 A PHE 75 2 91.34 1 75 A PRO 76 2 89.21 1 76 A VAL 77 2 89.40 1 77 A SER 78 2 83.99 1 78 A GLU 79 2 81.71 1 79 A CYS 80 2 80.60 1 80 A TRP 81 2 68.29 1 81 A PHE 82 2 61.78 1 82 A SER 83 2 51.22 1 83 A SER 84 2 50.94 1 84 A SER 85 2 44.38 1 85 A ASP 86 2 41.57 1 86 A SER 87 2 43.07 1 87 A SER 88 2 43.94 1 88 A GLY 89 2 39.53 1 89 A ARG 90 2 43.32 1 90 A SER 91 2 42.90 1 91 A GLU 92 2 41.55 1 92 A ILE 93 2 49.68 1 93 A GLN 94 2 48.23 1 94 A GLY 95 2 53.37 1 95 A ILE 96 2 66.90 1 96 A CYS 97 2 77.01 1 97 A HIS 98 2 82.46 1 98 A TYR 99 2 85.69 1 99 A ARG 100 2 87.55 1 100 A ALA 101 2 89.33 1 101 A ALA 102 2 90.46 1 102 A ASP 103 2 92.47 1 103 A ALA 104 2 91.86 1 104 A ALA 105 2 93.52 1 105 A ASP 106 2 92.49 1 106 A TYR 107 2 89.98 1 107 A VAL 108 2 93.16 1 108 A ARG 109 2 93.43 1 109 A GLU 110 2 91.12 1 110 A THR 111 2 89.45 1 111 A ASP 112 2 93.16 1 112 A ARG 113 2 92.79 1 113 A SER 114 2 90.75 1 114 A LEU 115 2 91.07 1 115 A MET 116 2 93.09 1 116 A GLN 117 2 93.82 1 117 A LEU 118 2 91.16 1 118 A VAL 119 2 91.60 1 119 A THR 120 2 91.72 1 120 A ALA 121 2 93.14 1 121 A LEU 122 2 91.84 1 122 A TRP 123 2 92.52 1 123 A ALA 124 2 92.70 1 124 A THR 125 2 92.60 1 125 A LEU 126 2 91.95 1 126 A ALA 127 2 90.85 1 127 A LEU 128 2 90.37 1 128 A MET 129 2 91.14 1 129 A TYR 130 2 89.97 1 130 A VAL 131 2 86.23 1 131 A SER 132 2 84.90 1 132 A LEU 133 2 83.46 1 133 A ALA 134 2 81.70 1 134 A ALA 135 2 77.78 1 135 A ILE 136 2 77.88 1 136 A THR 137 2 77.30 1 137 A GLY 138 2 66.66 1 138 A LYS 139 2 63.58 1 139 A TYR 140 2 59.48 1 140 A PRO 141 2 54.47 1 141 A VAL 142 2 54.94 1 142 A ARG 143 2 47.27 1 143 A PRO 144 2 45.06 1 144 A GLY 145 2 43.75 1 145 A LYS 146 2 37.83 1 146 A MET 147 2 40.82 1 147 A LYS 148 2 35.96 1 148 A CYS 149 2 38.72 1 149 A ILE 150 2 36.78 1 150 A ARG 151 2 34.93 1 151 A VAL 152 2 38.11 1 152 A VAL 153 2 36.07 1 153 A THR 154 2 42.22 1 154 A ALA 155 2 43.97 1 155 A ASP 156 2 41.55 1 156 A GLU 157 2 47.57 1 157 A HIS 158 2 41.01 1 158 A LEU 159 2 41.89 1 159 A LYS 160 2 41.05 1 160 A GLU 161 2 40.53 1 161 A VAL 162 2 37.29 1 162 A TYR 163 2 40.19 1 163 A THR 164 2 35.26 1 164 A GLU 165 2 34.78 1 165 A ASP 166 2 38.64 1 166 A ALA 167 2 40.30 1 167 A SER 168 2 38.25 1 168 A LEU 169 2 38.48 1 169 A PRO 170 2 35.24 1 170 A GLY 171 2 35.93 1 171 A LYS 172 2 36.00 1 172 A ILE 173 2 37.34 1 173 A ARG 174 2 40.90 1 174 A LYS 175 2 36.13 1 175 A CYS 176 2 41.09 1 176 A PRO 177 2 38.31 1 177 A VAL 178 2 39.54 1 178 A TYR 179 2 31.66 1 179 A LEU 180 2 31.72 1 180 A PRO 181 2 33.54 1 181 A ASP 182 2 35.35 1 182 A ASP 183 2 41.66 1 183 A ARG 184 2 42.13 1 184 A THR 185 2 38.12 1 185 A ASN 186 2 37.35 1 186 A ARG 187 2 37.42 1 187 A ASN 188 2 37.79 1 188 A ASN 189 2 35.15 1 189 A GLY 190 2 37.97 1 190 A ASP 191 2 41.13 1 191 A LYS 192 2 39.26 1 192 A ASN 193 2 38.33 1 193 A GLU 194 2 42.58 1 194 A HIS 195 2 38.15 1 195 A ALA 196 2 46.63 1 196 # _ma_software_group.group_id 1 _ma_software_group.ordinal_id 1 _ma_software_group.software_id 1 # _ma_target_entity.data_id 1 _ma_target_entity.entity_id 1 _ma_target_entity.origin "reference database" # _ma_target_entity_instance.asym_id A _ma_target_entity_instance.details . _ma_target_entity_instance.entity_id 1 # _ma_target_ref_db_details.db_accession P41068 _ma_target_ref_db_details.db_code TRAP_ECOLI _ma_target_ref_db_details.db_name UNP _ma_target_ref_db_details.gene_name traP _ma_target_ref_db_details.ncbi_taxonomy_id 83333 _ma_target_ref_db_details.organism_scientific "Escherichia coli (strain K12)" _ma_target_ref_db_details.seq_db_align_begin 1 _ma_target_ref_db_details.seq_db_align_end 196 _ma_target_ref_db_details.seq_db_isoform ? _ma_target_ref_db_details.seq_db_sequence_checksum 0197355516942160 _ma_target_ref_db_details.seq_db_sequence_version_date 1995-02-01 _ma_target_ref_db_details.target_entity_id 1 # loop_ _ma_template_details.ordinal_id _ma_template_details.target_asym_id _ma_template_details.template_auth_asym_id _ma_template_details.template_data_id _ma_template_details.template_entity_type _ma_template_details.template_id _ma_template_details.template_model_num _ma_template_details.template_origin _ma_template_details.template_trans_matrix_id 1 A A 2 polymer 1 1 "reference database" 1 2 A D 2 polymer 2 1 "reference database" 1 3 A A 2 polymer 3 1 "reference database" 1 4 A A 2 polymer 4 1 "reference database" 1 # loop_ _ma_template_ref_db_details.db_accession_code _ma_template_ref_db_details.db_name _ma_template_ref_db_details.template_id 6B87 PDB 1 6B87 PDB 2 6D6T PDB 3 4COF PDB 4 # _ma_template_trans_matrix.id 1 _ma_template_trans_matrix.rot_matrix[1][1] 1.0 _ma_template_trans_matrix.rot_matrix[1][2] 0.0 _ma_template_trans_matrix.rot_matrix[1][3] 0.0 _ma_template_trans_matrix.rot_matrix[2][1] 0.0 _ma_template_trans_matrix.rot_matrix[2][2] 1.0 _ma_template_trans_matrix.rot_matrix[2][3] 0.0 _ma_template_trans_matrix.rot_matrix[3][1] 0.0 _ma_template_trans_matrix.rot_matrix[3][2] 0.0 _ma_template_trans_matrix.rot_matrix[3][3] 1.0 _ma_template_trans_matrix.tr_vector[1] 0.0 _ma_template_trans_matrix.tr_vector[2] 0.0 _ma_template_trans_matrix.tr_vector[3] 0.0 # loop_ _pdbx_audit_revision_details.data_content_type _pdbx_audit_revision_details.description _pdbx_audit_revision_details.ordinal _pdbx_audit_revision_details.provider _pdbx_audit_revision_details.revision_ordinal _pdbx_audit_revision_details.type "Structure model" "Format fixes, new metadata, initial SwissProt release" 2 repository 2 Remediation "Structure model" "Format fixes, new metadata, initial UniProt release" 3 repository 3 Remediation "Structure model" "Improved prediction accuracy, small format fixes" 4 repository 4 Remediation # loop_ _pdbx_audit_revision_history.data_content_type _pdbx_audit_revision_history.major_revision _pdbx_audit_revision_history.minor_revision _pdbx_audit_revision_history.ordinal _pdbx_audit_revision_history.revision_date "Structure model" 2 0 2 2021-12-09 "Structure model" 3 0 3 2022-06-01 "Structure model" 4 0 4 2022-09-30 # loop_ _pdbx_data_usage.details _pdbx_data_usage.id _pdbx_data_usage.name _pdbx_data_usage.type _pdbx_data_usage.url "Data in this file is available under a CC-BY-4.0 license." 1 CC-BY-4.0 license https://creativecommons.org/licenses/by/4.0/ ;ALPHAFOLD DATA, COPYRIGHT (2021) DEEPMIND TECHNOLOGIES LIMITED. THE INFORMATION PROVIDED IS THEORETICAL MODELLING ONLY AND CAUTION SHOULD BE EXERCISED IN ITS USE. IT IS PROVIDED "AS-IS" WITHOUT ANY WARRANTY OF ANY KIND, WHETHER EXPRESSED OR IMPLIED. NO WARRANTY IS GIVEN THAT USE OF THE INFORMATION SHALL NOT INFRINGE THE RIGHTS OF ANY THIRD PARTY. DISCLAIMER: THE INFORMATION IS NOT INTENDED TO BE A SUBSTITUTE FOR PROFESSIONAL MEDICAL ADVICE, DIAGNOSIS, OR TREATMENT, AND DOES NOT CONSTITUTE MEDICAL OR OTHER PROFESSIONAL ADVICE. IT IS AVAILABLE FOR ACADEMIC AND COMMERCIAL PURPOSES, UNDER CC-BY 4.0 LICENCE. ; 2 ? disclaimer ? # _pdbx_database_status.entry_id AF-P41068-F1 _pdbx_database_status.recvd_initial_deposition_date 2022-06-01 _pdbx_database_status.status_code REL # loop_ _pdbx_poly_seq_scheme.asym_id _pdbx_poly_seq_scheme.auth_seq_num _pdbx_poly_seq_scheme.entity_id _pdbx_poly_seq_scheme.hetero _pdbx_poly_seq_scheme.mon_id _pdbx_poly_seq_scheme.pdb_ins_code _pdbx_poly_seq_scheme.pdb_mon_id _pdbx_poly_seq_scheme.pdb_seq_num _pdbx_poly_seq_scheme.pdb_strand_id _pdbx_poly_seq_scheme.seq_id A 1 1 n MET . MET 1 A 1 A 2 1 n ALA . ALA 2 A 2 A 3 1 n ASN . ASN 3 A 3 A 4 1 n ASN . ASN 4 A 4 A 5 1 n MET . MET 5 A 5 A 6 1 n SER . SER 6 A 6 A 7 1 n SER . SER 7 A 7 A 8 1 n ARG . ARG 8 A 8 A 9 1 n GLN . GLN 9 A 9 A 10 1 n ALA . ALA 10 A 10 A 11 1 n CYS . CYS 11 A 11 A 12 1 n HIS . HIS 12 A 12 A 13 1 n ALA . ALA 13 A 13 A 14 1 n ALA . ALA 14 A 14 A 15 1 n ARG . ARG 15 A 15 A 16 1 n TYR . TYR 16 A 16 A 17 1 n VAL . VAL 17 A 17 A 18 1 n VAL . VAL 18 A 18 A 19 1 n ALA . ALA 19 A 19 A 20 1 n ARG . ARG 20 A 20 A 21 1 n VAL . VAL 21 A 21 A 22 1 n LEU . LEU 22 A 22 A 23 1 n ARG . ARG 23 A 23 A 24 1 n GLY . GLY 24 A 24 A 25 1 n LEU . LEU 25 A 25 A 26 1 n PHE . PHE 26 A 26 A 27 1 n TRP . TRP 27 A 27 A 28 1 n CYS . CYS 28 A 28 A 29 1 n LEU . LEU 29 A 29 A 30 1 n LYS . LYS 30 A 30 A 31 1 n TYR . TYR 31 A 31 A 32 1 n THR . THR 32 A 32 A 33 1 n VAL . VAL 33 A 33 A 34 1 n ILE . ILE 34 A 34 A 35 1 n LEU . LEU 35 A 35 A 36 1 n PRO . PRO 36 A 36 A 37 1 n LEU . LEU 37 A 37 A 38 1 n ALA . ALA 38 A 38 A 39 1 n THR . THR 39 A 39 A 40 1 n MET . MET 40 A 40 A 41 1 n ALA . ALA 41 A 41 A 42 1 n LEU . LEU 42 A 42 A 43 1 n MET . MET 43 A 43 A 44 1 n ALA . ALA 44 A 44 A 45 1 n LEU . LEU 45 A 45 A 46 1 n PHE . PHE 46 A 46 A 47 1 n VAL . VAL 47 A 47 A 48 1 n LEU . LEU 48 A 48 A 49 1 n TRP . TRP 49 A 49 A 50 1 n LYS . LYS 50 A 50 A 51 1 n ASP . ASP 51 A 51 A 52 1 n ASN . ASN 52 A 52 A 53 1 n THR . THR 53 A 53 A 54 1 n THR . THR 54 A 54 A 55 1 n PRO . PRO 55 A 55 A 56 1 n GLY . GLY 56 A 56 A 57 1 n LYS . LYS 57 A 57 A 58 1 n LEU . LEU 58 A 58 A 59 1 n LEU . LEU 59 A 59 A 60 1 n VAL . VAL 60 A 60 A 61 1 n LYS . LYS 61 A 61 A 62 1 n GLU . GLU 62 A 62 A 63 1 n ILE . ILE 63 A 63 A 64 1 n ASN . ASN 64 A 64 A 65 1 n PHE . PHE 65 A 65 A 66 1 n VAL . VAL 66 A 66 A 67 1 n ARG . ARG 67 A 67 A 68 1 n GLN . GLN 68 A 68 A 69 1 n THR . THR 69 A 69 A 70 1 n ALA . ALA 70 A 70 A 71 1 n PRO . PRO 71 A 71 A 72 1 n ALA . ALA 72 A 72 A 73 1 n GLY . GLY 73 A 73 A 74 1 n GLN . GLN 74 A 74 A 75 1 n PHE . PHE 75 A 75 A 76 1 n PRO . PRO 76 A 76 A 77 1 n VAL . VAL 77 A 77 A 78 1 n SER . SER 78 A 78 A 79 1 n GLU . GLU 79 A 79 A 80 1 n CYS . CYS 80 A 80 A 81 1 n TRP . TRP 81 A 81 A 82 1 n PHE . PHE 82 A 82 A 83 1 n SER . SER 83 A 83 A 84 1 n SER . SER 84 A 84 A 85 1 n SER . SER 85 A 85 A 86 1 n ASP . ASP 86 A 86 A 87 1 n SER . SER 87 A 87 A 88 1 n SER . SER 88 A 88 A 89 1 n GLY . GLY 89 A 89 A 90 1 n ARG . ARG 90 A 90 A 91 1 n SER . SER 91 A 91 A 92 1 n GLU . GLU 92 A 92 A 93 1 n ILE . ILE 93 A 93 A 94 1 n GLN . GLN 94 A 94 A 95 1 n GLY . GLY 95 A 95 A 96 1 n ILE . ILE 96 A 96 A 97 1 n CYS . CYS 97 A 97 A 98 1 n HIS . HIS 98 A 98 A 99 1 n TYR . TYR 99 A 99 A 100 1 n ARG . ARG 100 A 100 A 101 1 n ALA . ALA 101 A 101 A 102 1 n ALA . ALA 102 A 102 A 103 1 n ASP . ASP 103 A 103 A 104 1 n ALA . ALA 104 A 104 A 105 1 n ALA . ALA 105 A 105 A 106 1 n ASP . ASP 106 A 106 A 107 1 n TYR . TYR 107 A 107 A 108 1 n VAL . VAL 108 A 108 A 109 1 n ARG . ARG 109 A 109 A 110 1 n GLU . GLU 110 A 110 A 111 1 n THR . THR 111 A 111 A 112 1 n ASP . ASP 112 A 112 A 113 1 n ARG . ARG 113 A 113 A 114 1 n SER . SER 114 A 114 A 115 1 n LEU . LEU 115 A 115 A 116 1 n MET . MET 116 A 116 A 117 1 n GLN . GLN 117 A 117 A 118 1 n LEU . LEU 118 A 118 A 119 1 n VAL . VAL 119 A 119 A 120 1 n THR . THR 120 A 120 A 121 1 n ALA . ALA 121 A 121 A 122 1 n LEU . LEU 122 A 122 A 123 1 n TRP . TRP 123 A 123 A 124 1 n ALA . ALA 124 A 124 A 125 1 n THR . THR 125 A 125 A 126 1 n LEU . LEU 126 A 126 A 127 1 n ALA . ALA 127 A 127 A 128 1 n LEU . LEU 128 A 128 A 129 1 n MET . MET 129 A 129 A 130 1 n TYR . TYR 130 A 130 A 131 1 n VAL . VAL 131 A 131 A 132 1 n SER . SER 132 A 132 A 133 1 n LEU . LEU 133 A 133 A 134 1 n ALA . ALA 134 A 134 A 135 1 n ALA . ALA 135 A 135 A 136 1 n ILE . ILE 136 A 136 A 137 1 n THR . THR 137 A 137 A 138 1 n GLY . GLY 138 A 138 A 139 1 n LYS . LYS 139 A 139 A 140 1 n TYR . TYR 140 A 140 A 141 1 n PRO . PRO 141 A 141 A 142 1 n VAL . VAL 142 A 142 A 143 1 n ARG . ARG 143 A 143 A 144 1 n PRO . PRO 144 A 144 A 145 1 n GLY . GLY 145 A 145 A 146 1 n LYS . LYS 146 A 146 A 147 1 n MET . MET 147 A 147 A 148 1 n LYS . LYS 148 A 148 A 149 1 n CYS . CYS 149 A 149 A 150 1 n ILE . ILE 150 A 150 A 151 1 n ARG . ARG 151 A 151 A 152 1 n VAL . VAL 152 A 152 A 153 1 n VAL . VAL 153 A 153 A 154 1 n THR . THR 154 A 154 A 155 1 n ALA . ALA 155 A 155 A 156 1 n ASP . ASP 156 A 156 A 157 1 n GLU . GLU 157 A 157 A 158 1 n HIS . HIS 158 A 158 A 159 1 n LEU . LEU 159 A 159 A 160 1 n LYS . LYS 160 A 160 A 161 1 n GLU . GLU 161 A 161 A 162 1 n VAL . VAL 162 A 162 A 163 1 n TYR . TYR 163 A 163 A 164 1 n THR . THR 164 A 164 A 165 1 n GLU . GLU 165 A 165 A 166 1 n ASP . ASP 166 A 166 A 167 1 n ALA . ALA 167 A 167 A 168 1 n SER . SER 168 A 168 A 169 1 n LEU . LEU 169 A 169 A 170 1 n PRO . PRO 170 A 170 A 171 1 n GLY . GLY 171 A 171 A 172 1 n LYS . LYS 172 A 172 A 173 1 n ILE . ILE 173 A 173 A 174 1 n ARG . ARG 174 A 174 A 175 1 n LYS . LYS 175 A 175 A 176 1 n CYS . CYS 176 A 176 A 177 1 n PRO . PRO 177 A 177 A 178 1 n VAL . VAL 178 A 178 A 179 1 n TYR . TYR 179 A 179 A 180 1 n LEU . LEU 180 A 180 A 181 1 n PRO . PRO 181 A 181 A 182 1 n ASP . ASP 182 A 182 A 183 1 n ASP . ASP 183 A 183 A 184 1 n ARG . ARG 184 A 184 A 185 1 n THR . THR 185 A 185 A 186 1 n ASN . ASN 186 A 186 A 187 1 n ARG . ARG 187 A 187 A 188 1 n ASN . ASN 188 A 188 A 189 1 n ASN . ASN 189 A 189 A 190 1 n GLY . GLY 190 A 190 A 191 1 n ASP . ASP 191 A 191 A 192 1 n LYS . LYS 192 A 192 A 193 1 n ASN . ASN 193 A 193 A 194 1 n GLU . GLU 194 A 194 A 195 1 n HIS . HIS 195 A 195 A 196 1 n ALA . ALA 196 A 196 # loop_ _software.classification _software.date _software.description _software.name _software.pdbx_ordinal _software.type _software.version other ? "Structure prediction" AlphaFold 1 package v2.0 other ? "Secondary structure" dssp 2 library 4 # _struct_asym.entity_id 1 _struct_asym.id A # loop_ _struct_conf.beg_auth_asym_id _struct_conf.beg_auth_comp_id _struct_conf.beg_auth_seq_id _struct_conf.beg_label_asym_id _struct_conf.beg_label_comp_id _struct_conf.beg_label_seq_id _struct_conf.conf_type_id _struct_conf.end_auth_asym_id _struct_conf.end_auth_comp_id _struct_conf.end_auth_seq_id _struct_conf.end_label_asym_id _struct_conf.end_label_comp_id _struct_conf.end_label_seq_id _struct_conf.id _struct_conf.pdbx_beg_PDB_ins_code _struct_conf.pdbx_end_PDB_ins_code A ALA 2 A ALA 2 HELX_RH_AL_P A CYS 28 A CYS 28 HELX_RH_AL_P1 ? ? A LEU 29 A LEU 29 HELX_RH_PI_P A ILE 34 A ILE 34 HELX_RH_PI_P1 ? ? A LEU 35 A LEU 35 HELX_RH_AL_P A LYS 50 A LYS 50 HELX_RH_AL_P2 ? ? A ASP 51 A ASP 51 TURN_TY1_P A ASP 51 A ASP 51 TURN_TY1_P1 ? ? A PRO 55 A PRO 55 HELX_RH_AL_P A THR 69 A THR 69 HELX_RH_AL_P3 ? ? A ALA 70 A ALA 70 BEND A ALA 70 A ALA 70 BEND1 ? ? A ALA 72 A ALA 72 TURN_TY1_P A GLY 73 A GLY 73 TURN_TY1_P2 ? ? A PHE 75 A PHE 75 STRN A CYS 80 A CYS 80 STRN1 ? ? A ARG 90 A ARG 90 TURN_TY1_P A SER 91 A SER 91 TURN_TY1_P3 ? ? A CYS 97 A CYS 97 STRN A ALA 102 A ALA 102 STRN2 ? ? A ALA 104 A ALA 104 HELX_RH_AL_P A ILE 136 A ILE 136 HELX_RH_AL_P4 ? ? A THR 137 A THR 137 TURN_TY1_P A GLY 138 A GLY 138 TURN_TY1_P4 ? ? A TYR 140 A TYR 140 BEND A TYR 140 A TYR 140 BEND2 ? ? A GLU 157 A GLU 157 TURN_TY1_P A HIS 158 A HIS 158 TURN_TY1_P5 ? ? A LEU 159 A LEU 159 HELX_RH_AL_P A THR 164 A THR 164 HELX_RH_AL_P5 ? ? A GLU 165 A GLU 165 HELX_RH_3T_P A SER 168 A SER 168 HELX_RH_3T_P1 ? ? A GLY 171 A GLY 171 BEND A GLY 171 A GLY 171 BEND3 ? ? A ASP 183 A ASP 183 TURN_TY1_P A ARG 184 A ARG 184 TURN_TY1_P6 ? ? A THR 185 A THR 185 BEND A THR 185 A THR 185 BEND4 ? ? # loop_ _struct_conf_type.criteria _struct_conf_type.id DSSP HELX_RH_AL_P DSSP HELX_RH_PI_P DSSP TURN_TY1_P DSSP BEND DSSP STRN DSSP HELX_RH_3T_P # _struct_ref.db_code TRAP_ECOLI _struct_ref.db_name UNP _struct_ref.entity_id 1 _struct_ref.id 1 _struct_ref.pdbx_align_begin 1 _struct_ref.pdbx_align_end 196 _struct_ref.pdbx_db_accession P41068 _struct_ref.pdbx_db_isoform ? _struct_ref.pdbx_seq_one_letter_code ;MANNMSSRQACHAARYVVARVLRGLFWCLKYTVILPLATMALMALFVLWKDNTTPGKLLVKEINFVRQTAPAGQFPVSEC WFSSSDSSGRSEIQGICHYRAADAADYVRETDRSLMQLVTALWATLALMYVSLAAITGKYPVRPGKMKCIRVVTADEHLK EVYTEDASLPGKIRKCPVYLPDDRTNRNNGDKNEHA ; # _struct_ref_seq.align_id 1 _struct_ref_seq.db_align_beg 1 _struct_ref_seq.db_align_end 196 _struct_ref_seq.pdbx_PDB_id_code AF-P41068-F1 _struct_ref_seq.pdbx_auth_seq_align_beg 1 _struct_ref_seq.pdbx_auth_seq_align_end 196 _struct_ref_seq.pdbx_db_accession P41068 _struct_ref_seq.pdbx_db_align_beg_ins_code ? _struct_ref_seq.pdbx_db_align_end_ins_code ? _struct_ref_seq.pdbx_seq_align_beg_ins_code ? _struct_ref_seq.pdbx_seq_align_end_ins_code ? _struct_ref_seq.pdbx_strand_id A _struct_ref_seq.ref_id 1 _struct_ref_seq.seq_align_beg 1 _struct_ref_seq.seq_align_end 196 # loop_ _atom_site.group_PDB _atom_site.id _atom_site.type_symbol _atom_site.label_atom_id _atom_site.label_alt_id _atom_site.label_comp_id _atom_site.label_asym_id _atom_site.label_entity_id _atom_site.label_seq_id _atom_site.pdbx_PDB_ins_code _atom_site.Cartn_x _atom_site.Cartn_y _atom_site.Cartn_z _atom_site.occupancy _atom_site.B_iso_or_equiv _atom_site.pdbx_formal_charge _atom_site.auth_seq_id _atom_site.auth_comp_id _atom_site.auth_asym_id _atom_site.auth_atom_id _atom_site.pdbx_PDB_model_num _atom_site.pdbx_sifts_xref_db_acc _atom_site.pdbx_sifts_xref_db_name _atom_site.pdbx_sifts_xref_db_num _atom_site.pdbx_sifts_xref_db_res ATOM 1 N N . MET A 1 1 ? 46.926 27.699 -21.413 1.0 50.05 ? 1 MET A N 1 P41068 UNP 1 M ATOM 2 C CA . MET A 1 1 ? 45.651 27.433 -22.125 1.0 50.05 ? 1 MET A CA 1 P41068 UNP 1 M ATOM 3 C C . MET A 1 1 ? 45.145 25.985 -22.016 1.0 50.05 ? 1 MET A C 1 P41068 UNP 1 M ATOM 4 C CB . MET A 1 1 ? 45.713 27.920 -23.581 1.0 50.05 ? 1 MET A CB 1 P41068 UNP 1 M ATOM 5 O O . MET A 1 1 ? 43.944 25.789 -22.145 1.0 50.05 ? 1 MET A O 1 P41068 UNP 1 M ATOM 6 C CG . MET A 1 1 ? 45.382 29.417 -23.648 1.0 50.05 ? 1 MET A CG 1 P41068 UNP 1 M ATOM 7 S SD . MET A 1 1 ? 45.599 30.120 -25.295 1.0 50.05 ? 1 MET A SD 1 P41068 UNP 1 M ATOM 8 C CE . MET A 1 1 ? 45.050 31.829 -25.025 1.0 50.05 ? 1 MET A CE 1 P41068 UNP 1 M ATOM 9 N N . ALA A 1 2 ? 45.978 24.974 -21.717 1.0 56.35 ? 2 ALA A N 1 P41068 UNP 2 A ATOM 10 C CA . ALA A 1 2 ? 45.542 23.569 -21.592 1.0 56.35 ? 2 ALA A CA 1 P41068 UNP 2 A ATOM 11 C C . ALA A 1 2 ? 44.594 23.262 -20.402 1.0 56.35 ? 2 ALA A C 1 P41068 UNP 2 A ATOM 12 C CB . ALA A 1 2 ? 46.810 22.711 -21.506 1.0 56.35 ? 2 ALA A CB 1 P41068 UNP 2 A ATOM 13 O O . ALA A 1 2 ? 43.788 22.333 -20.461 1.0 56.35 ? 2 ALA A O 1 P41068 UNP 2 A ATOM 14 N N . ASN A 1 3 ? 44.647 24.060 -19.331 1.0 57.35 ? 3 ASN A N 1 P41068 UNP 3 N ATOM 15 C CA . ASN A 1 3 ? 43.817 23.901 -18.130 1.0 57.35 ? 3 ASN A CA 1 P41068 UNP 3 N ATOM 16 C C . ASN A 1 3 ? 42.308 24.065 -18.398 1.0 57.35 ? 3 ASN A C 1 P41068 UNP 3 N ATOM 17 C CB . ASN A 1 3 ? 44.312 24.878 -17.041 1.0 57.35 ? 3 ASN A CB 1 P41068 UNP 3 N ATOM 18 O O . ASN A 1 3 ? 41.504 23.322 -17.837 1.0 57.35 ? 3 ASN A O 1 P41068 UNP 3 N ATOM 19 C CG . ASN A 1 3 ? 44.306 26.354 -17.431 1.0 57.35 ? 3 ASN A CG 1 P41068 UNP 3 N ATOM 20 N ND2 . ASN A 1 3 ? 44.353 27.237 -16.463 1.0 57.35 ? 3 ASN A ND2 1 P41068 UNP 3 N ATOM 21 O OD1 . ASN A 1 3 ? 44.328 26.728 -18.600 1.0 57.35 ? 3 ASN A OD1 1 P41068 UNP 3 N ATOM 22 N N . ASN A 1 4 ? 41.923 24.982 -19.291 1.0 61.32 ? 4 ASN A N 1 P41068 UNP 4 N ATOM 23 C CA . ASN A 1 4 ? 40.518 25.245 -19.617 1.0 61.32 ? 4 ASN A CA 1 P41068 UNP 4 N ATOM 24 C C . ASN A 1 4 ? 39.864 24.115 -20.432 1.0 61.32 ? 4 ASN A C 1 P41068 UNP 4 N ATOM 25 C CB . ASN A 1 4 ? 40.421 26.596 -20.350 1.0 61.32 ? 4 ASN A CB 1 P41068 UNP 4 N ATOM 26 O O . ASN A 1 4 ? 38.655 23.911 -20.341 1.0 61.32 ? 4 ASN A O 1 P41068 UNP 4 N ATOM 27 C CG . ASN A 1 4 ? 40.637 27.791 -19.435 1.0 61.32 ? 4 ASN A CG 1 P41068 UNP 4 N ATOM 28 N ND2 . ASN A 1 4 ? 40.809 28.967 -19.990 1.0 61.32 ? 4 ASN A ND2 1 P41068 UNP 4 N ATOM 29 O OD1 . ASN A 1 4 ? 40.638 27.690 -18.222 1.0 61.32 ? 4 ASN A OD1 1 P41068 UNP 4 N ATOM 30 N N . MET A 1 5 ? 40.638 23.367 -21.224 1.0 55.10 ? 5 MET A N 1 P41068 UNP 5 M ATOM 31 C CA . MET A 1 5 ? 40.109 22.252 -22.021 1.0 55.10 ? 5 MET A CA 1 P41068 UNP 5 M ATOM 32 C C . MET A 1 5 ? 39.900 20.997 -21.174 1.0 55.10 ? 5 MET A C 1 P41068 UNP 5 M ATOM 33 C CB . MET A 1 5 ? 41.037 21.952 -23.202 1.0 55.10 ? 5 MET A CB 1 P41068 UNP 5 M ATOM 34 O O . MET A 1 5 ? 38.843 20.369 -21.254 1.0 55.10 ? 5 MET A O 1 P41068 UNP 5 M ATOM 35 C CG . MET A 1 5 ? 41.008 23.079 -24.235 1.0 55.10 ? 5 MET A CG 1 P41068 UNP 5 M ATOM 36 S SD . MET A 1 5 ? 41.859 22.658 -25.771 1.0 55.10 ? 5 MET A SD 1 P41068 UNP 5 M ATOM 37 C CE . MET A 1 5 ? 43.595 22.809 -25.278 1.0 55.10 ? 5 MET A CE 1 P41068 UNP 5 M ATOM 38 N N . SER A 1 6 ? 40.869 20.676 -20.310 1.0 63.68 ? 6 SER A N 1 P41068 UNP 6 S ATOM 39 C CA . SER A 1 6 ? 40.759 19.557 -19.368 1.0 63.68 ? 6 SER A CA 1 P41068 UNP 6 S ATOM 40 C C . SER A 1 6 ? 39.584 19.752 -18.402 1.0 63.68 ? 6 SER A C 1 P41068 UNP 6 S ATOM 41 C CB . SER A 1 6 ? 42.079 19.399 -18.608 1.0 63.68 ? 6 SER A CB 1 P41068 UNP 6 S ATOM 42 O O . SER A 1 6 ? 38.770 18.845 -18.224 1.0 63.68 ? 6 SER A O 1 P41068 UNP 6 S ATOM 43 O OG . SER A 1 6 ? 41.991 18.317 -17.707 1.0 63.68 ? 6 SER A OG 1 P41068 UNP 6 S ATOM 44 N N . SER A 1 7 ? 39.407 20.966 -17.863 1.0 62.84 ? 7 SER A N 1 P41068 UNP 7 S ATOM 45 C CA . SER A 1 7 ? 38.276 21.278 -16.980 1.0 62.84 ? 7 SER A CA 1 P41068 UNP 7 S ATOM 46 C C . SER A 1 7 ? 36.925 21.181 -17.696 1.0 62.84 ? 7 SER A C 1 P41068 UNP 7 S ATOM 47 C CB . SER A 1 7 ? 38.456 22.659 -16.345 1.0 62.84 ? 7 SER A CB 1 P41068 UNP 7 S ATOM 48 O O . SER A 1 7 ? 35.969 20.650 -17.128 1.0 62.84 ? 7 SER A O 1 P41068 UNP 7 S ATOM 49 O OG . SER A 1 7 ? 38.357 23.682 -17.314 1.0 62.84 ? 7 SER A OG 1 P41068 UNP 7 S ATOM 50 N N . ARG A 1 8 ? 36.837 21.610 -18.964 1.0 63.31 ? 8 ARG A N 1 P41068 UNP 8 R ATOM 51 C CA . ARG A 1 8 ? 35.630 21.452 -19.793 1.0 63.31 ? 8 ARG A CA 1 P41068 UNP 8 R ATOM 52 C C . ARG A 1 8 ? 35.301 19.982 -20.045 1.0 63.31 ? 8 ARG A C 1 P41068 UNP 8 R ATOM 53 C CB . ARG A 1 8 ? 35.784 22.226 -21.113 1.0 63.31 ? 8 ARG A CB 1 P41068 UNP 8 R ATOM 54 O O . ARG A 1 8 ? 34.163 19.580 -19.813 1.0 63.31 ? 8 ARG A O 1 P41068 UNP 8 R ATOM 55 C CG . ARG A 1 8 ? 35.520 23.730 -20.938 1.0 63.31 ? 8 ARG A CG 1 P41068 UNP 8 R ATOM 56 C CD . ARG A 1 8 ? 35.811 24.474 -22.248 1.0 63.31 ? 8 ARG A CD 1 P41068 UNP 8 R ATOM 57 N NE . ARG A 1 8 ? 35.392 25.888 -22.183 1.0 63.31 ? 8 ARG A NE 1 P41068 UNP 8 R ATOM 58 N NH1 . ARG A 1 8 ? 35.683 26.394 -24.411 1.0 63.31 ? 8 ARG A NH1 1 P41068 UNP 8 R ATOM 59 N NH2 . ARG A 1 8 ? 34.907 27.954 -23.024 1.0 63.31 ? 8 ARG A NH2 1 P41068 UNP 8 R ATOM 60 C CZ . ARG A 1 8 ? 35.329 26.733 -23.202 1.0 63.31 ? 8 ARG A CZ 1 P41068 UNP 8 R ATOM 61 N N . GLN A 1 9 ? 36.268 19.161 -20.457 1.0 64.55 ? 9 GLN A N 1 P41068 UNP 9 Q ATOM 62 C CA . GLN A 1 9 ? 36.047 17.725 -20.684 1.0 64.55 ? 9 GLN A CA 1 P41068 UNP 9 Q ATOM 63 C C . GLN A 1 9 ? 35.666 16.989 -19.394 1.0 64.55 ? 9 GLN A C 1 P41068 UNP 9 Q ATOM 64 C CB . GLN A 1 9 ? 37.297 17.086 -21.299 1.0 64.55 ? 9 GLN A CB 1 P41068 UNP 9 Q ATOM 65 O O . GLN A 1 9 ? 34.715 16.203 -19.401 1.0 64.55 ? 9 GLN A O 1 P41068 UNP 9 Q ATOM 66 C CG . GLN A 1 9 ? 37.508 17.488 -22.766 1.0 64.55 ? 9 GLN A CG 1 P41068 UNP 9 Q ATOM 67 C CD . GLN A 1 9 ? 38.725 16.800 -23.379 1.0 64.55 ? 9 GLN A CD 1 P41068 UNP 9 Q ATOM 68 N NE2 . GLN A 1 9 ? 38.881 16.836 -24.683 1.0 64.55 ? 9 GLN A NE2 1 P41068 UNP 9 Q ATOM 69 O OE1 . GLN A 1 9 ? 39.549 16.206 -22.706 1.0 64.55 ? 9 GLN A OE1 1 P41068 UNP 9 Q ATOM 70 N N . ALA A 1 10 ? 36.339 17.292 -18.280 1.0 69.13 ? 10 ALA A N 1 P41068 UNP 10 A ATOM 71 C CA . ALA A 1 10 ? 35.992 16.765 -16.964 1.0 69.13 ? 10 ALA A CA 1 P41068 UNP 10 A ATOM 72 C C . ALA A 1 10 ? 34.571 17.182 -16.548 1.0 69.13 ? 10 ALA A C 1 P41068 UNP 10 A ATOM 73 C CB . ALA A 1 10 ? 37.042 17.235 -15.952 1.0 69.13 ? 10 ALA A CB 1 P41068 UNP 10 A ATOM 74 O O . ALA A 1 10 ? 33.802 16.347 -16.075 1.0 69.13 ? 10 ALA A O 1 P41068 UNP 10 A ATOM 75 N N . CYS A 1 11 ? 34.178 18.436 -16.801 1.0 71.37 ? 11 CYS A N 1 P41068 UNP 11 C ATOM 76 C CA . CYS A 1 11 ? 32.826 18.929 -16.537 1.0 71.37 ? 11 CYS A CA 1 P41068 UNP 11 C ATOM 77 C C . CYS A 1 11 ? 31.776 18.208 -17.394 1.0 71.37 ? 11 CYS A C 1 P41068 UNP 11 C ATOM 78 C CB . CYS A 1 11 ? 32.790 20.447 -16.768 1.0 71.37 ? 11 CYS A CB 1 P41068 UNP 11 C ATOM 79 O O . CYS A 1 11 ? 30.741 17.787 -16.876 1.0 71.37 ? 11 CYS A O 1 P41068 UNP 11 C ATOM 80 S SG . CYS A 1 11 ? 31.193 21.127 -16.223 1.0 71.37 ? 11 CYS A SG 1 P41068 UNP 11 C ATOM 81 N N . HIS A 1 12 ? 32.037 18.003 -18.687 1.0 72.47 ? 12 HIS A N 1 P41068 UNP 12 H ATOM 82 C CA . HIS A 1 12 ? 31.139 17.245 -19.558 1.0 72.47 ? 12 HIS A CA 1 P41068 UNP 12 H ATOM 83 C C . HIS A 1 12 ? 31.000 15.794 -19.092 1.0 72.47 ? 12 HIS A C 1 P41068 UNP 12 H ATOM 84 C CB . HIS A 1 12 ? 31.609 17.324 -21.017 1.0 72.47 ? 12 HIS A CB 1 P41068 UNP 12 H ATOM 85 O O . HIS A 1 12 ? 29.877 15.322 -18.917 1.0 72.47 ? 12 HIS A O 1 P41068 UNP 12 H ATOM 86 C CG . HIS A 1 12 ? 31.324 18.662 -21.648 1.0 72.47 ? 12 HIS A CG 1 P41068 UNP 12 H ATOM 87 C CD2 . HIS A 1 12 ? 32.242 19.570 -22.102 1.0 72.47 ? 12 HIS A CD2 1 P41068 UNP 12 H ATOM 88 N ND1 . HIS A 1 12 ? 30.077 19.186 -21.908 1.0 72.47 ? 12 HIS A ND1 1 P41068 UNP 12 H ATOM 89 C CE1 . HIS A 1 12 ? 30.244 20.387 -22.487 1.0 72.47 ? 12 HIS A CE1 1 P41068 UNP 12 H ATOM 90 N NE2 . HIS A 1 12 ? 31.547 20.669 -22.608 1.0 72.47 ? 12 HIS A NE2 1 P41068 UNP 12 H ATOM 91 N N . ALA A 1 13 ? 32.111 15.101 -18.831 1.0 76.00 ? 13 ALA A N 1 P41068 UNP 13 A ATOM 92 C CA . ALA A 1 13 ? 32.097 13.730 -18.330 1.0 76.00 ? 13 ALA A CA 1 P41068 UNP 13 A ATOM 93 C C . ALA A 1 13 ? 31.336 13.620 -16.997 1.0 76.00 ? 13 ALA A C 1 P41068 UNP 13 A ATOM 94 C CB . ALA A 1 13 ? 33.544 13.241 -18.208 1.0 76.00 ? 13 ALA A CB 1 P41068 UNP 13 A ATOM 95 O O . ALA A 1 13 ? 30.476 12.749 -16.854 1.0 76.00 ? 13 ALA A O 1 P41068 UNP 13 A ATOM 96 N N . ALA A 1 14 ? 31.572 14.549 -16.064 1.0 78.71 ? 14 ALA A N 1 P41068 UNP 14 A ATOM 97 C CA . ALA A 1 14 ? 30.851 14.620 -14.797 1.0 78.71 ? 14 ALA A CA 1 P41068 UNP 14 A ATOM 98 C C . ALA A 1 14 ? 29.342 14.816 -15.011 1.0 78.71 ? 14 ALA A C 1 P41068 UNP 14 A ATOM 99 C CB . ALA A 1 14 ? 31.457 15.737 -13.940 1.0 78.71 ? 14 ALA A CB 1 P41068 UNP 14 A ATOM 100 O O . ALA A 1 14 ? 28.545 14.058 -14.460 1.0 78.71 ? 14 ALA A O 1 P41068 UNP 14 A ATOM 101 N N . ARG A 1 15 ? 28.927 15.753 -15.877 1.0 78.51 ? 15 ARG A N 1 P41068 UNP 15 R ATOM 102 C CA . ARG A 1 15 ? 27.508 15.967 -16.222 1.0 78.51 ? 15 ARG A CA 1 P41068 UNP 15 R ATOM 103 C C . ARG A 1 15 ? 26.856 14.712 -16.804 1.0 78.51 ? 15 ARG A C 1 P41068 UNP 15 R ATOM 104 C CB . ARG A 1 15 ? 27.364 17.137 -17.207 1.0 78.51 ? 15 ARG A CB 1 P41068 UNP 15 R ATOM 105 O O . ARG A 1 15 ? 25.719 14.409 -16.451 1.0 78.51 ? 15 ARG A O 1 P41068 UNP 15 R ATOM 106 C CG . ARG A 1 15 ? 27.563 18.510 -16.550 1.0 78.51 ? 15 ARG A CG 1 P41068 UNP 15 R ATOM 107 C CD . ARG A 1 15 ? 27.490 19.603 -17.623 1.0 78.51 ? 15 ARG A CD 1 P41068 UNP 15 R ATOM 108 N NE . ARG A 1 15 ? 27.800 20.934 -17.073 1.0 78.51 ? 15 ARG A NE 1 P41068 UNP 15 R ATOM 109 N NH1 . ARG A 1 15 ? 27.167 22.189 -18.895 1.0 78.51 ? 15 ARG A NH1 1 P41068 UNP 15 R ATOM 110 N NH2 . ARG A 1 15 ? 28.021 23.201 -17.103 1.0 78.51 ? 15 ARG A NH2 1 P41068 UNP 15 R ATOM 111 C CZ . ARG A 1 15 ? 27.661 22.095 -17.690 1.0 78.51 ? 15 ARG A CZ 1 P41068 UNP 15 R ATOM 112 N N . TYR A 1 16 ? 27.556 13.958 -17.655 1.0 76.52 ? 16 TYR A N 1 P41068 UNP 16 Y ATOM 113 C CA . TYR A 1 16 ? 27.039 12.697 -18.201 1.0 76.52 ? 16 TYR A CA 1 P41068 UNP 16 Y ATOM 114 C C . TYR A 1 16 ? 26.851 11.625 -17.125 1.0 76.52 ? 16 TYR A C 1 P41068 UNP 16 Y ATOM 115 C CB . TYR A 1 16 ? 27.956 12.164 -19.311 1.0 76.52 ? 16 TYR A CB 1 P41068 UNP 16 Y ATOM 116 O O . TYR A 1 16 ? 25.823 10.943 -17.121 1.0 76.52 ? 16 TYR A O 1 P41068 UNP 16 Y ATOM 117 C CG . TYR A 1 16 ? 27.744 12.827 -20.655 1.0 76.52 ? 16 TYR A CG 1 P41068 UNP 16 Y ATOM 118 C CD1 . TYR A 1 16 ? 26.554 12.588 -21.369 1.0 76.52 ? 16 TYR A CD1 1 P41068 UNP 16 Y ATOM 119 C CD2 . TYR A 1 16 ? 28.736 13.656 -21.208 1.0 76.52 ? 16 TYR A CD2 1 P41068 UNP 16 Y ATOM 120 C CE1 . TYR A 1 16 ? 26.349 13.206 -22.617 1.0 76.52 ? 16 TYR A CE1 1 P41068 UNP 16 Y ATOM 121 C CE2 . TYR A 1 16 ? 28.525 14.299 -22.441 1.0 76.52 ? 16 TYR A CE2 1 P41068 UNP 16 Y ATOM 122 O OH . TYR A 1 16 ? 27.111 14.661 -24.350 1.0 76.52 ? 16 TYR A OH 1 P41068 UNP 16 Y ATOM 123 C CZ . TYR A 1 16 ? 27.327 14.071 -23.148 1.0 76.52 ? 16 TYR A CZ 1 P41068 UNP 16 Y ATOM 124 N N . VAL A 1 17 ? 27.814 11.477 -16.209 1.0 80.23 ? 17 VAL A N 1 P41068 UNP 17 V ATOM 125 C CA . VAL A 1 17 ? 27.707 10.533 -15.085 1.0 80.23 ? 17 VAL A CA 1 P41068 UNP 17 V ATOM 126 C C . VAL A 1 17 ? 26.541 10.923 -14.178 1.0 80.23 ? 17 VAL A C 1 P41068 UNP 17 V ATOM 127 C CB . VAL A 1 17 ? 29.032 10.438 -14.304 1.0 80.23 ? 17 VAL A CB 1 P41068 UNP 17 V ATOM 128 O O . VAL A 1 17 ? 25.680 10.085 -13.915 1.0 80.23 ? 17 VAL A O 1 P41068 UNP 17 V ATOM 129 C CG1 . VAL A 1 17 ? 28.898 9.560 -13.053 1.0 80.23 ? 17 VAL A CG1 1 P41068 UNP 17 V ATOM 130 C CG2 . VAL A 1 17 ? 30.129 9.810 -15.177 1.0 80.23 ? 17 VAL A CG2 1 P41068 UNP 17 V ATOM 131 N N . VAL A 1 18 ? 26.443 12.199 -13.792 1.0 82.86 ? 18 VAL A N 1 P41068 UNP 18 V ATOM 132 C CA . VAL A 1 18 ? 25.343 12.725 -12.967 1.0 82.86 ? 18 VAL A CA 1 P41068 UNP 18 V ATOM 133 C C . VAL A 1 18 ? 23.993 12.496 -13.646 1.0 82.86 ? 18 VAL A C 1 P41068 UNP 18 V ATOM 134 C CB . VAL A 1 18 ? 25.565 14.219 -12.655 1.0 82.86 ? 18 VAL A CB 1 P41068 UNP 18 V ATOM 135 O O . VAL A 1 18 ? 23.089 11.925 -13.042 1.0 82.86 ? 18 VAL A O 1 P41068 UNP 18 V ATOM 136 C CG1 . VAL A 1 18 ? 24.355 14.859 -11.962 1.0 82.86 ? 18 VAL A CG1 1 P41068 UNP 18 V ATOM 137 C CG2 . VAL A 1 18 ? 26.771 14.408 -11.725 1.0 82.86 ? 18 VAL A CG2 1 P41068 UNP 18 V ATOM 138 N N . ALA A 1 19 ? 23.855 12.844 -14.927 1.0 81.87 ? 19 ALA A N 1 P41068 UNP 19 A ATOM 139 C CA . ALA A 1 19 ? 22.612 12.638 -15.666 1.0 81.87 ? 19 ALA A CA 1 P41068 UNP 19 A ATOM 140 C C . ALA A 1 19 ? 22.229 11.155 -15.775 1.0 81.87 ? 19 ALA A C 1 P41068 UNP 19 A ATOM 141 C CB . ALA A 1 19 ? 22.756 13.265 -17.056 1.0 81.87 ? 19 ALA A CB 1 P41068 UNP 19 A ATOM 142 O O . ALA A 1 19 ? 21.044 10.825 -15.803 1.0 81.87 ? 19 ALA A O 1 P41068 UNP 19 A ATOM 143 N N . ARG A 1 20 ? 23.207 10.247 -15.848 1.0 77.30 ? 20 ARG A N 1 P41068 UNP 20 R ATOM 144 C CA . ARG A 1 20 ? 22.953 8.804 -15.875 1.0 77.30 ? 20 ARG A CA 1 P41068 UNP 20 R ATOM 145 C C . ARG A 1 20 ? 22.476 8.285 -14.522 1.0 77.30 ? 20 ARG A C 1 P41068 UNP 20 R ATOM 146 C CB . ARG A 1 20 ? 24.216 8.084 -16.350 1.0 77.30 ? 20 ARG A CB 1 P41068 UNP 20 R ATOM 147 O O . ARG A 1 20 ? 21.529 7.504 -14.494 1.0 77.30 ? 20 ARG A O 1 P41068 UNP 20 R ATOM 148 C CG . ARG A 1 20 ? 23.950 6.589 -16.529 1.0 77.30 ? 20 ARG A CG 1 P41068 UNP 20 R ATOM 149 C CD . ARG A 1 20 ? 25.186 5.922 -17.118 1.0 77.30 ? 20 ARG A CD 1 P41068 UNP 20 R ATOM 150 N NE . ARG A 1 20 ? 24.930 4.494 -17.352 1.0 77.30 ? 20 ARG A NE 1 P41068 UNP 20 R ATOM 151 N NH1 . ARG A 1 20 ? 27.000 3.993 -18.180 1.0 77.30 ? 20 ARG A NH1 1 P41068 UNP 20 R ATOM 152 N NH2 . ARG A 1 20 ? 25.496 2.355 -17.820 1.0 77.30 ? 20 ARG A NH2 1 P41068 UNP 20 R ATOM 153 C CZ . ARG A 1 20 ? 25.809 3.620 -17.791 1.0 77.30 ? 20 ARG A CZ 1 P41068 UNP 20 R ATOM 154 N N . VAL A 1 21 ? 23.096 8.733 -13.432 1.0 83.05 ? 21 VAL A N 1 P41068 UNP 21 V ATOM 155 C CA . VAL A 1 21 ? 22.673 8.393 -12.066 1.0 83.05 ? 21 VAL A CA 1 P41068 UNP 21 V ATOM 156 C C . VAL A 1 21 ? 21.260 8.917 -11.811 1.0 83.05 ? 21 VAL A C 1 P41068 UNP 21 V ATOM 157 C CB . VAL A 1 21 ? 23.677 8.926 -11.026 1.0 83.05 ? 21 VAL A CB 1 P41068 UNP 21 V ATOM 158 O O . VAL A 1 21 ? 20.400 8.144 -11.403 1.0 83.05 ? 21 VAL A O 1 P41068 UNP 21 V ATOM 159 C CG1 . VAL A 1 21 ? 23.182 8.718 -9.590 1.0 83.05 ? 21 VAL A CG1 1 P41068 UNP 21 V ATOM 160 C CG2 . VAL A 1 21 ? 25.024 8.199 -11.157 1.0 83.05 ? 21 VAL A CG2 1 P41068 UNP 21 V ATOM 161 N N . LEU A 1 22 ? 20.977 10.178 -12.154 1.0 85.96 ? 22 LEU A N 1 P41068 UNP 22 L ATOM 162 C CA . LEU A 1 22 ? 19.644 10.771 -12.004 1.0 85.96 ? 22 LEU A CA 1 P41068 UNP 22 L ATOM 163 C C . LEU A 1 22 ? 18.576 10.033 -12.821 1.0 85.96 ? 22 LEU A C 1 P41068 UNP 22 L ATOM 164 C CB . LEU A 1 22 ? 19.688 12.257 -12.402 1.0 85.96 ? 22 LEU A CB 1 P41068 UNP 22 L ATOM 165 O O . LEU A 1 22 ? 17.499 9.752 -12.302 1.0 85.96 ? 22 LEU A O 1 P41068 UNP 22 L ATOM 166 C CG . LEU A 1 22 ? 20.436 13.169 -11.413 1.0 85.96 ? 22 LEU A CG 1 P41068 UNP 22 L ATOM 167 C CD1 . LEU A 1 22 ? 20.507 14.580 -11.998 1.0 85.96 ? 22 LEU A CD1 1 P41068 UNP 22 L ATOM 168 C CD2 . LEU A 1 22 ? 19.744 13.244 -10.052 1.0 85.96 ? 22 LEU A CD2 1 P41068 UNP 22 L ATOM 169 N N . ARG A 1 23 ? 18.871 9.656 -14.074 1.0 83.52 ? 23 ARG A N 1 P41068 UNP 23 R ATOM 170 C CA . ARG A 1 23 ? 17.955 8.832 -14.885 1.0 83.52 ? 23 ARG A CA 1 P41068 UNP 23 R ATOM 171 C C . ARG A 1 23 ? 17.730 7.451 -14.275 1.0 83.52 ? 23 ARG A C 1 P41068 UNP 23 R ATOM 172 C CB . ARG A 1 23 ? 18.470 8.688 -16.321 1.0 83.52 ? 23 ARG A CB 1 P41068 UNP 23 R ATOM 173 O O . ARG A 1 23 ? 16.610 6.959 -14.324 1.0 83.52 ? 23 ARG A O 1 P41068 UNP 23 R ATOM 174 C CG . ARG A 1 23 ? 18.236 9.955 -17.152 1.0 83.52 ? 23 ARG A CG 1 P41068 UNP 23 R ATOM 175 C CD . ARG A 1 23 ? 18.725 9.737 -18.592 1.0 83.52 ? 23 ARG A CD 1 P41068 UNP 23 R ATOM 176 N NE . ARG A 1 23 ? 19.617 10.823 -19.043 1.0 83.52 ? 23 ARG A NE 1 P41068 UNP 23 R ATOM 177 N NH1 . ARG A 1 23 ? 18.968 10.883 -21.252 1.0 83.52 ? 23 ARG A NH1 1 P41068 UNP 23 R ATOM 178 N NH2 . ARG A 1 23 ? 20.556 12.269 -20.534 1.0 83.52 ? 23 ARG A NH2 1 P41068 UNP 23 R ATOM 179 C CZ . ARG A 1 23 ? 19.709 11.315 -20.268 1.0 83.52 ? 23 ARG A CZ 1 P41068 UNP 23 R ATOM 180 N N . GLY A 1 24 ? 18.771 6.846 -13.704 1.0 82.21 ? 24 GLY A N 1 P41068 UNP 24 G ATOM 181 C CA . GLY A 1 24 ? 18.680 5.591 -12.958 1.0 82.21 ? 24 GLY A CA 1 P41068 UNP 24 G ATOM 182 C C . GLY A 1 24 ? 17.758 5.696 -11.749 1.0 82.21 ? 24 GLY A C 1 P41068 UNP 24 G ATOM 183 O O . GLY A 1 24 ? 16.814 4.923 -11.630 1.0 82.21 ? 24 GLY A O 1 P41068 UNP 24 G ATOM 184 N N . LEU A 1 25 ? 17.985 6.695 -10.896 1.0 85.38 ? 25 LEU A N 1 P41068 UNP 25 L ATOM 185 C CA . LEU A 1 25 ? 17.179 6.939 -9.700 1.0 85.38 ? 25 LEU A CA 1 P41068 UNP 25 L ATOM 186 C C . LEU A 1 25 ? 15.721 7.244 -10.043 1.0 85.38 ? 25 LEU A C 1 P41068 UNP 25 L ATOM 187 C CB . LEU A 1 25 ? 17.788 8.105 -8.904 1.0 85.38 ? 25 LEU A CB 1 P41068 UNP 25 L ATOM 188 O O . LEU A 1 25 ? 14.822 6.664 -9.443 1.0 85.38 ? 25 LEU A O 1 P41068 UNP 25 L ATOM 189 C CG . LEU A 1 25 ? 19.133 7.786 -8.230 1.0 85.38 ? 25 LEU A CG 1 P41068 UNP 25 L ATOM 190 C CD1 . LEU A 1 25 ? 19.696 9.064 -7.612 1.0 85.38 ? 25 LEU A CD1 1 P41068 UNP 25 L ATOM 191 C CD2 . LEU A 1 25 ? 18.993 6.731 -7.132 1.0 85.38 ? 25 LEU A CD2 1 P41068 UNP 25 L ATOM 192 N N . PHE A 1 26 ? 15.481 8.102 -11.037 1.0 87.14 ? 26 PHE A N 1 P41068 UNP 26 F ATOM 193 C CA . PHE A 1 26 ? 14.127 8.418 -11.490 1.0 87.14 ? 26 PHE A CA 1 P41068 UNP 26 F ATOM 194 C C . PHE A 1 26 ? 13.416 7.190 -12.068 1.0 87.14 ? 26 PHE A C 1 P41068 UNP 26 F ATOM 195 C CB . PHE A 1 26 ? 14.191 9.543 -12.527 1.0 87.14 ? 26 PHE A CB 1 P41068 UNP 26 F ATOM 196 O O . PHE A 1 26 ? 12.228 6.988 -11.827 1.0 87.14 ? 26 PHE A O 1 P41068 UNP 26 F ATOM 197 C CG . PHE A 1 26 ? 12.817 9.981 -12.991 1.0 87.14 ? 26 PHE A CG 1 P41068 UNP 26 F ATOM 198 C CD1 . PHE A 1 26 ? 12.281 9.496 -14.199 1.0 87.14 ? 26 PHE A CD1 1 P41068 UNP 26 F ATOM 199 C CD2 . PHE A 1 26 ? 12.054 10.844 -12.183 1.0 87.14 ? 26 PHE A CD2 1 P41068 UNP 26 F ATOM 200 C CE1 . PHE A 1 26 ? 10.991 9.885 -14.604 1.0 87.14 ? 26 PHE A CE1 1 P41068 UNP 26 F ATOM 201 C CE2 . PHE A 1 26 ? 10.765 11.230 -12.587 1.0 87.14 ? 26 PHE A CE2 1 P41068 UNP 26 F ATOM 202 C CZ . PHE A 1 26 ? 10.234 10.754 -13.798 1.0 87.14 ? 26 PHE A CZ 1 P41068 UNP 26 F ATOM 203 N N . TRP A 1 27 ? 14.144 6.348 -12.806 1.0 84.95 ? 27 TRP A N 1 P41068 UNP 27 W ATOM 204 C CA . TRP A 1 27 ? 13.615 5.087 -13.309 1.0 84.95 ? 27 TRP A CA 1 P41068 UNP 27 W ATOM 205 C C . TRP A 1 27 ? 13.214 4.154 -12.166 1.0 84.95 ? 27 TRP A C 1 P41068 UNP 27 W ATOM 206 C CB . TRP A 1 27 ? 14.642 4.431 -14.230 1.0 84.95 ? 27 TRP A CB 1 P41068 UNP 27 W ATOM 207 O O . TRP A 1 27 ? 12.073 3.699 -12.143 1.0 84.95 ? 27 TRP A O 1 P41068 UNP 27 W ATOM 208 C CG . TRP A 1 27 ? 14.153 3.178 -14.862 1.0 84.95 ? 27 TRP A CG 1 P41068 UNP 27 W ATOM 209 C CD1 . TRP A 1 27 ? 13.483 3.124 -16.026 1.0 84.95 ? 27 TRP A CD1 1 P41068 UNP 27 W ATOM 210 C CD2 . TRP A 1 27 ? 14.307 1.791 -14.422 1.0 84.95 ? 27 TRP A CD2 1 P41068 UNP 27 W ATOM 211 C CE2 . TRP A 1 27 ? 13.689 0.945 -15.388 1.0 84.95 ? 27 TRP A CE2 1 P41068 UNP 27 W ATOM 212 C CE3 . TRP A 1 27 ? 14.943 1.154 -13.337 1.0 84.95 ? 27 TRP A CE3 1 P41068 UNP 27 W ATOM 213 N NE1 . TRP A 1 27 ? 13.175 1.814 -16.311 1.0 84.95 ? 27 TRP A NE1 1 P41068 UNP 27 W ATOM 214 C CH2 . TRP A 1 27 ? 14.350 -1.054 -14.215 1.0 84.95 ? 27 TRP A CH2 1 P41068 UNP 27 W ATOM 215 C CZ2 . TRP A 1 27 ? 13.726 -0.451 -15.317 1.0 84.95 ? 27 TRP A CZ2 1 P41068 UNP 27 W ATOM 216 C CZ3 . TRP A 1 27 ? 14.953 -0.251 -13.230 1.0 84.95 ? 27 TRP A CZ3 1 P41068 UNP 27 W ATOM 217 N N . CYS A 1 28 ? 14.104 3.938 -11.192 1.0 82.93 ? 28 CYS A N 1 P41068 UNP 28 C ATOM 218 C CA . CYS A 1 28 ? 13.792 3.148 -10.005 1.0 82.93 ? 28 CYS A CA 1 P41068 UNP 28 C ATOM 219 C C . CYS A 1 28 ? 12.553 3.712 -9.305 1.0 82.93 ? 28 CYS A C 1 P41068 UNP 28 C ATOM 220 C CB . CYS A 1 28 ? 15.001 3.099 -9.062 1.0 82.93 ? 28 CYS A CB 1 P41068 UNP 28 C ATOM 221 O O . CYS A 1 28 ? 11.555 3.011 -9.214 1.0 82.93 ? 28 CYS A O 1 P41068 UNP 28 C ATOM 222 S SG . CYS A 1 28 ? 16.338 2.121 -9.805 1.0 82.93 ? 28 CYS A SG 1 P41068 UNP 28 C ATOM 223 N N . LEU A 1 29 ? 12.557 4.996 -8.935 1.0 88.55 ? 29 LEU A N 1 P41068 UNP 29 L ATOM 224 C CA . LEU A 1 29 ? 11.438 5.657 -8.258 1.0 88.55 ? 29 LEU A CA 1 P41068 UNP 29 L ATOM 225 C C . LEU A 1 29 ? 10.104 5.454 -8.993 1.0 88.55 ? 29 LEU A C 1 P41068 UNP 29 L ATOM 226 C CB . LEU A 1 29 ? 11.775 7.156 -8.139 1.0 88.55 ? 29 LEU A CB 1 P41068 UNP 29 L ATOM 227 O O . LEU A 1 29 ? 9.085 5.146 -8.375 1.0 88.55 ? 29 LEU A O 1 P41068 UNP 29 L ATOM 228 C CG . LEU A 1 29 ? 10.723 7.982 -7.377 1.0 88.55 ? 29 LEU A CG 1 P41068 UNP 29 L ATOM 229 C CD1 . LEU A 1 29 ? 10.699 7.631 -5.890 1.0 88.55 ? 29 LEU A CD1 1 P41068 UNP 29 L ATOM 230 C CD2 . LEU A 1 29 ? 11.036 9.471 -7.520 1.0 88.55 ? 29 LEU A CD2 1 P41068 UNP 29 L ATOM 231 N N . LYS A 1 30 ? 10.103 5.593 -10.321 1.0 87.19 ? 30 LYS A N 1 P41068 UNP 30 K ATOM 232 C CA . LYS A 1 30 ? 8.892 5.444 -11.129 1.0 87.19 ? 30 LYS A CA 1 P41068 UNP 30 K ATOM 233 C C . LYS A 1 30 ? 8.316 4.031 -11.068 1.0 87.19 ? 30 LYS A C 1 P41068 UNP 30 K ATOM 234 C CB . LYS A 1 30 ? 9.183 5.901 -12.563 1.0 87.19 ? 30 LYS A CB 1 P41068 UNP 30 K ATOM 235 O O . LYS A 1 30 ? 7.109 3.888 -10.886 1.0 87.19 ? 30 LYS A O 1 P41068 UNP 30 K ATOM 236 C CG . LYS A 1 30 ? 7.933 5.767 -13.439 1.0 87.19 ? 30 LYS A CG 1 P41068 UNP 30 K ATOM 237 C CD . LYS A 1 30 ? 8.126 6.430 -14.802 1.0 87.19 ? 30 LYS A CD 1 P41068 UNP 30 K ATOM 238 C CE . LYS A 1 30 ? 6.854 6.191 -15.623 1.0 87.19 ? 30 LYS A CE 1 P41068 UNP 30 K ATOM 239 N NZ . LYS A 1 30 ? 6.667 7.226 -16.670 1.0 87.19 ? 30 LYS A NZ 1 P41068 UNP 30 K ATOM 240 N N . TYR A 1 31 ? 9.149 3.008 -11.247 1.0 85.93 ? 31 TYR A N 1 P41068 UNP 31 Y ATOM 241 C CA . TYR A 1 31 ? 8.673 1.627 -11.366 1.0 85.93 ? 31 TYR A CA 1 P41068 UNP 31 Y ATOM 242 C C . TYR A 1 31 ? 8.566 0.896 -10.026 1.0 85.93 ? 31 TYR A C 1 P41068 UNP 31 Y ATOM 243 C CB . TYR A 1 31 ? 9.543 0.858 -12.367 1.0 85.93 ? 31 TYR A CB 1 P41068 UNP 31 Y ATOM 244 O O . TYR A 1 31 ? 7.730 0.007 -9.909 1.0 85.93 ? 31 TYR A O 1 P41068 UNP 31 Y ATOM 245 C CG . TYR A 1 31 ? 9.365 1.339 -13.795 1.0 85.93 ? 31 TYR A CG 1 P41068 UNP 31 Y ATOM 246 C CD1 . TYR A 1 31 ? 8.199 1.003 -14.512 1.0 85.93 ? 31 TYR A CD1 1 P41068 UNP 31 Y ATOM 247 C CD2 . TYR A 1 31 ? 10.351 2.130 -14.407 1.0 85.93 ? 31 TYR A CD2 1 P41068 UNP 31 Y ATOM 248 C CE1 . TYR A 1 31 ? 8.027 1.450 -15.838 1.0 85.93 ? 31 TYR A CE1 1 P41068 UNP 31 Y ATOM 249 C CE2 . TYR A 1 31 ? 10.167 2.611 -15.714 1.0 85.93 ? 31 TYR A CE2 1 P41068 UNP 31 Y ATOM 250 O OH . TYR A 1 31 ? 8.888 2.694 -17.718 1.0 85.93 ? 31 TYR A OH 1 P41068 UNP 31 Y ATOM 251 C CZ . TYR A 1 31 ? 9.018 2.252 -16.440 1.0 85.93 ? 31 TYR A CZ 1 P41068 UNP 31 Y ATOM 252 N N . THR A 1 32 ? 9.355 1.272 -9.018 1.0 87.13 ? 32 THR A N 1 P41068 UNP 32 T ATOM 253 C CA . THR A 1 32 ? 9.318 0.636 -7.692 1.0 87.13 ? 32 THR A CA 1 P41068 UNP 32 T ATOM 254 C C . THR A 1 32 ? 8.415 1.356 -6.702 1.0 87.13 ? 32 THR A C 1 P41068 UNP 32 T ATOM 255 C CB . THR A 1 32 ? 10.710 0.489 -7.061 1.0 87.13 ? 32 THR A CB 1 P41068 UNP 32 T ATOM 256 O O . THR A 1 32 ? 7.917 0.714 -5.789 1.0 87.13 ? 32 THR A O 1 P41068 UNP 32 T ATOM 257 C CG2 . THR A 1 32 ? 11.688 -0.273 -7.950 1.0 87.13 ? 32 THR A CG2 1 P41068 UNP 32 T ATOM 258 O OG1 . THR A 1 32 ? 11.293 1.734 -6.758 1.0 87.13 ? 32 THR A OG1 1 P41068 UNP 32 T ATOM 259 N N . VAL A 1 33 ? 8.177 2.663 -6.854 1.0 88.45 ? 33 VAL A N 1 P41068 UNP 33 V ATOM 260 C CA . VAL A 1 33 ? 7.380 3.432 -5.884 1.0 88.45 ? 33 VAL A CA 1 P41068 UNP 33 V ATOM 261 C C . VAL A 1 33 ? 6.109 3.974 -6.519 1.0 88.45 ? 33 VAL A C 1 P41068 UNP 33 V ATOM 262 C CB . VAL A 1 33 ? 8.204 4.543 -5.204 1.0 88.45 ? 33 VAL A CB 1 P41068 UNP 33 V ATOM 263 O O . VAL A 1 33 ? 5.019 3.593 -6.105 1.0 88.45 ? 33 VAL A O 1 P41068 UNP 33 V ATOM 264 C CG1 . VAL A 1 33 ? 7.397 5.234 -4.100 1.0 88.45 ? 33 VAL A CG1 1 P41068 UNP 33 V ATOM 265 C CG2 . VAL A 1 33 ? 9.490 3.991 -4.575 1.0 88.45 ? 33 VAL A CG2 1 P41068 UNP 33 V ATOM 266 N N . ILE A 1 34 ? 6.228 4.829 -7.539 1.0 90.58 ? 34 ILE A N 1 P41068 UNP 34 I ATOM 267 C CA . ILE A 1 34 ? 5.083 5.585 -8.074 1.0 90.58 ? 34 ILE A CA 1 P41068 UNP 34 I ATOM 268 C C . ILE A 1 34 ? 4.028 4.646 -8.663 1.0 90.58 ? 34 ILE A C 1 P41068 UNP 34 I ATOM 269 C CB . ILE A 1 34 ? 5.547 6.637 -9.111 1.0 90.58 ? 34 ILE A CB 1 P41068 UNP 34 I ATOM 270 O O . ILE A 1 34 ? 2.846 4.784 -8.361 1.0 90.58 ? 34 ILE A O 1 P41068 UNP 34 I ATOM 271 C CG1 . ILE A 1 34 ? 6.508 7.656 -8.451 1.0 90.58 ? 34 ILE A CG1 1 P41068 UNP 34 I ATOM 272 C CG2 . ILE A 1 34 ? 4.345 7.362 -9.748 1.0 90.58 ? 34 ILE A CG2 1 P41068 UNP 34 I ATOM 273 C CD1 . ILE A 1 34 ? 7.133 8.675 -9.415 1.0 90.58 ? 34 ILE A CD1 1 P41068 UNP 34 I ATOM 274 N N . LEU A 1 35 ? 4.446 3.692 -9.497 1.0 90.41 ? 35 LEU A N 1 P41068 UNP 35 L ATOM 275 C CA . LEU A 1 35 ? 3.518 2.817 -10.206 1.0 90.41 ? 35 LEU A CA 1 P41068 UNP 35 L ATOM 276 C C . LEU A 1 35 ? 2.819 1.803 -9.273 1.0 90.41 ? 35 LEU A C 1 P41068 UNP 35 L ATOM 277 C CB . LEU A 1 35 ? 4.242 2.232 -11.431 1.0 90.41 ? 35 LEU A CB 1 P41068 UNP 35 L ATOM 278 O O . LEU A 1 35 ? 1.589 1.764 -9.306 1.0 90.41 ? 35 LEU A O 1 P41068 UNP 35 L ATOM 279 C CG . LEU A 1 35 ? 3.336 1.579 -12.482 1.0 90.41 ? 35 LEU A CG 1 P41068 UNP 35 L ATOM 280 C CD1 . LEU A 1 35 ? 2.342 2.567 -13.096 1.0 90.41 ? 35 LEU A CD1 1 P41068 UNP 35 L ATOM 281 C CD2 . LEU A 1 35 ? 4.227 1.087 -13.624 1.0 90.41 ? 35 LEU A CD2 1 P41068 UNP 35 L ATOM 282 N N . PRO A 1 36 ? 3.522 1.081 -8.371 1.0 89.97 ? 36 PRO A N 1 P41068 UNP 36 P ATOM 283 C CA . PRO A 1 36 ? 2.873 0.268 -7.339 1.0 89.97 ? 36 PRO A CA 1 P41068 UNP 36 P ATOM 284 C C . PRO A 1 36 ? 1.907 1.065 -6.459 1.0 89.97 ? 36 PRO A C 1 P41068 UNP 36 P ATOM 285 C CB . PRO A 1 36 ? 4.005 -0.318 -6.488 1.0 89.97 ? 36 PRO A CB 1 P41068 UNP 36 P ATOM 286 O O . PRO A 1 36 ? 0.780 0.630 -6.222 1.0 89.97 ? 36 PRO A O 1 P41068 UNP 36 P ATOM 287 C CG . PRO A 1 36 ? 5.163 -0.383 -7.468 1.0 89.97 ? 36 PRO A CG 1 P41068 UNP 36 P ATOM 288 C CD . PRO A 1 36 ? 4.963 0.865 -8.322 1.0 89.97 ? 36 PRO A CD 1 P41068 UNP 36 P ATOM 289 N N . LEU A 1 37 ? 2.308 2.257 -6.007 1.0 91.58 ? 37 LEU A N 1 P41068 UNP 37 L ATOM 290 C CA . LEU A 1 37 ? 1.474 3.083 -5.135 1.0 91.58 ? 37 LEU A CA 1 P41068 UNP 37 L ATOM 291 C C . LEU A 1 37 ? 0.201 3.553 -5.848 1.0 91.58 ? 37 LEU A C 1 P41068 UNP 37 L ATOM 292 C CB . LEU A 1 37 ? 2.313 4.270 -4.641 1.0 91.58 ? 37 LEU A CB 1 P41068 UNP 37 L ATOM 293 O O . LEU A 1 37 ? -0.892 3.444 -5.296 1.0 91.58 ? 37 LEU A O 1 P41068 UNP 37 L ATOM 294 C CG . LEU A 1 37 ? 1.674 5.026 -3.467 1.0 91.58 ? 37 LEU A CG 1 P41068 UNP 37 L ATOM 295 C CD1 . LEU A 1 37 ? 1.840 4.244 -2.162 1.0 91.58 ? 37 LEU A CD1 1 P41068 UNP 37 L ATOM 296 C CD2 . LEU A 1 37 ? 2.358 6.382 -3.310 1.0 91.58 ? 37 LEU A CD2 1 P41068 UNP 37 L ATOM 297 N N . ALA A 1 38 ? 0.327 4.008 -7.098 1.0 93.01 ? 38 ALA A N 1 P41068 UNP 38 A ATOM 298 C CA . ALA A 1 38 ? -0.817 4.367 -7.928 1.0 93.01 ? 38 ALA A CA 1 P41068 UNP 38 A ATOM 299 C C . ALA A 1 38 ? -1.769 3.177 -8.108 1.0 93.01 ? 38 ALA A C 1 P41068 UNP 38 A ATOM 300 C CB . ALA A 1 38 ? -0.306 4.886 -9.276 1.0 93.01 ? 38 ALA A CB 1 P41068 UNP 38 A ATOM 301 O O . ALA A 1 38 ? -2.984 3.346 -8.036 1.0 93.01 ? 38 ALA A O 1 P41068 UNP 38 A ATOM 302 N N . THR A 1 39 ? -1.239 1.964 -8.281 1.0 93.05 ? 39 THR A N 1 P41068 UNP 39 T ATOM 303 C CA . THR A 1 39 ? -2.085 0.771 -8.407 1.0 93.05 ? 39 THR A CA 1 P41068 UNP 39 T ATOM 304 C C . THR A 1 39 ? -2.784 0.387 -7.116 1.0 93.05 ? 39 THR A C 1 P41068 UNP 39 T ATOM 305 C CB . THR A 1 39 ? -1.332 -0.416 -8.998 1.0 93.05 ? 39 THR A CB 1 P41068 UNP 39 T ATOM 306 O O . THR A 1 39 ? -3.967 0.071 -7.165 1.0 93.05 ? 39 THR A O 1 P41068 UNP 39 T ATOM 307 C CG2 . THR A 1 39 ? -0.929 -0.064 -10.427 1.0 93.05 ? 39 THR A CG2 1 P41068 UNP 39 T ATOM 308 O OG1 . THR A 1 39 ? -0.178 -0.786 -8.282 1.0 93.05 ? 39 THR A OG1 1 P41068 UNP 39 T ATOM 309 N N . MET A 1 40 ? -2.129 0.508 -5.960 1.0 92.70 ? 40 MET A N 1 P41068 UNP 40 M ATOM 310 C CA . MET A 1 40 ? -2.788 0.317 -4.664 1.0 92.70 ? 40 MET A CA 1 P41068 UNP 40 M ATOM 311 C C . MET A 1 40 ? -3.926 1.326 -4.464 1.0 92.70 ? 40 MET A C 1 P41068 UNP 40 M ATOM 312 C CB . MET A 1 40 ? -1.759 0.435 -3.529 1.0 92.70 ? 40 MET A CB 1 P41068 UNP 40 M ATOM 313 O O . MET A 1 40 ? -5.015 0.945 -4.042 1.0 92.70 ? 40 MET A O 1 P41068 UNP 40 M ATOM 314 C CG . MET A 1 40 ? -0.790 -0.753 -3.491 1.0 92.70 ? 40 MET A CG 1 P41068 UNP 40 M ATOM 315 S SD . MET A 1 40 ? -1.537 -2.352 -3.065 1.0 92.70 ? 40 MET A SD 1 P41068 UNP 40 M ATOM 316 C CE . MET A 1 40 ? -1.851 -2.118 -1.293 1.0 92.70 ? 40 MET A CE 1 P41068 UNP 40 M ATOM 317 N N . ALA A 1 41 ? -3.714 2.594 -4.834 1.0 91.40 ? 41 ALA A N 1 P41068 UNP 41 A ATOM 318 C CA . ALA A 1 41 ? -4.748 3.624 -4.763 1.0 91.40 ? 41 ALA A CA 1 P41068 UNP 41 A ATOM 319 C C . ALA A 1 41 ? -5.933 3.327 -5.699 1.0 91.40 ? 41 ALA A C 1 P41068 UNP 41 A ATOM 320 C CB . ALA A 1 41 ? -4.108 4.981 -5.072 1.0 91.40 ? 41 ALA A CB 1 P41068 UNP 41 A ATOM 321 O O . ALA A 1 41 ? -7.085 3.435 -5.284 1.0 91.40 ? 41 ALA A O 1 P41068 UNP 41 A ATOM 322 N N . LEU A 1 42 ? -5.668 2.900 -6.939 1.0 91.97 ? 42 LEU A N 1 P41068 UNP 42 L ATOM 323 C CA . LEU A 1 42 ? -6.717 2.492 -7.877 1.0 91.97 ? 42 LEU A CA 1 P41068 UNP 42 L ATOM 324 C C . LEU A 1 42 ? -7.484 1.262 -7.385 1.0 91.97 ? 42 LEU A C 1 P41068 UNP 42 L ATOM 325 C CB . LEU A 1 42 ? -6.114 2.216 -9.264 1.0 91.97 ? 42 LEU A CB 1 P41068 UNP 42 L ATOM 326 O O . LEU A 1 42 ? -8.705 1.241 -7.491 1.0 91.97 ? 42 LEU A O 1 P41068 UNP 42 L ATOM 327 C CG . LEU A 1 42 ? -5.682 3.471 -10.040 1.0 91.97 ? 42 LEU A CG 1 P41068 UNP 42 L ATOM 328 C CD1 . LEU A 1 42 ? -4.995 3.039 -11.337 1.0 91.97 ? 42 LEU A CD1 1 P41068 UNP 42 L ATOM 329 C CD2 . LEU A 1 42 ? -6.865 4.373 -10.400 1.0 91.97 ? 42 LEU A CD2 1 P41068 UNP 42 L ATOM 330 N N . MET A 1 43 ? -6.800 0.269 -6.810 1.0 90.06 ? 43 MET A N 1 P41068 UNP 43 M ATOM 331 C CA . MET A 1 43 ? -7.451 -0.902 -6.219 1.0 90.06 ? 43 MET A CA 1 P41068 UNP 43 M ATOM 332 C C . MET A 1 43 ? -8.332 -0.512 -5.030 1.0 90.06 ? 43 MET A C 1 P41068 UNP 43 M ATOM 333 C CB . MET A 1 43 ? -6.405 -1.946 -5.795 1.0 90.06 ? 43 MET A CB 1 P41068 UNP 43 M ATOM 334 O O . MET A 1 43 ? -9.461 -0.983 -4.940 1.0 90.06 ? 43 MET A O 1 P41068 UNP 43 M ATOM 335 C CG . MET A 1 43 ? -5.746 -2.648 -6.991 1.0 90.06 ? 43 MET A CG 1 P41068 UNP 43 M ATOM 336 S SD . MET A 1 43 ? -6.853 -3.574 -8.092 1.0 90.06 ? 43 MET A SD 1 P41068 UNP 43 M ATOM 337 C CE . MET A 1 43 ? -7.401 -4.898 -6.982 1.0 90.06 ? 43 MET A CE 1 P41068 UNP 43 M ATOM 338 N N . ALA A 1 44 ? -7.872 0.386 -4.154 1.0 86.40 ? 44 ALA A N 1 P41068 UNP 44 A ATOM 339 C CA . ALA A 1 44 ? -8.672 0.890 -3.039 1.0 86.40 ? 44 ALA A CA 1 P41068 UNP 44 A ATOM 340 C C . ALA A 1 44 ? -9.921 1.646 -3.525 1.0 86.40 ? 44 ALA A C 1 P41068 UNP 44 A ATOM 341 C CB . ALA A 1 44 ? -7.781 1.773 -2.159 1.0 86.40 ? 44 ALA A CB 1 P41068 UNP 44 A ATOM 342 O O . ALA A 1 44 ? -11.026 1.385 -3.050 1.0 86.40 ? 44 ALA A O 1 P41068 UNP 44 A ATOM 343 N N . LEU A 1 45 ? -9.769 2.531 -4.516 1.0 87.42 ? 45 LEU A N 1 P41068 UNP 45 L ATOM 344 C CA . LEU A 1 45 ? -10.894 3.222 -5.152 1.0 87.42 ? 45 LEU A CA 1 P41068 UNP 45 L ATOM 345 C C . LEU A 1 45 ? -11.867 2.232 -5.798 1.0 87.42 ? 45 LEU A C 1 P41068 UNP 45 L ATOM 346 C CB . LEU A 1 45 ? -10.364 4.209 -6.207 1.0 87.42 ? 45 LEU A CB 1 P41068 UNP 45 L ATOM 347 O O . LEU A 1 45 ? -13.077 2.354 -5.620 1.0 87.42 ? 45 LEU A O 1 P41068 UNP 45 L ATOM 348 C CG . LEU A 1 45 ? -9.702 5.467 -5.622 1.0 87.42 ? 45 LEU A CG 1 P41068 UNP 45 L ATOM 349 C CD1 . LEU A 1 45 ? -8.992 6.233 -6.739 1.0 87.42 ? 45 LEU A CD1 1 P41068 UNP 45 L ATOM 350 C CD2 . LEU A 1 45 ? -10.729 6.401 -4.975 1.0 87.42 ? 45 LEU A CD2 1 P41068 UNP 45 L ATOM 351 N N . PHE A 1 46 ? -11.346 1.223 -6.497 1.0 87.72 ? 46 PHE A N 1 P41068 UNP 46 F ATOM 352 C CA . PHE A 1 46 ? -12.155 0.193 -7.132 1.0 87.72 ? 46 PHE A CA 1 P41068 UNP 46 F ATOM 353 C C . PHE A 1 46 ? -12.935 -0.631 -6.106 1.0 87.72 ? 46 PHE A C 1 P41068 UNP 46 F ATOM 354 C CB . PHE A 1 46 ? -11.270 -0.700 -8.008 1.0 87.72 ? 46 PHE A CB 1 P41068 UNP 46 F ATOM 355 O O . PHE A 1 46 ? -14.123 -0.848 -6.300 1.0 87.72 ? 46 PHE A O 1 P41068 UNP 46 F ATOM 356 C CG . PHE A 1 46 ? -12.068 -1.712 -8.802 1.0 87.72 ? 46 PHE A CG 1 P41068 UNP 46 F ATOM 357 C CD1 . PHE A 1 46 ? -12.132 -3.056 -8.390 1.0 87.72 ? 46 PHE A CD1 1 P41068 UNP 46 F ATOM 358 C CD2 . PHE A 1 46 ? -12.780 -1.294 -9.941 1.0 87.72 ? 46 PHE A CD2 1 P41068 UNP 46 F ATOM 359 C CE1 . PHE A 1 46 ? -12.901 -3.979 -9.120 1.0 87.72 ? 46 PHE A CE1 1 P41068 UNP 46 F ATOM 360 C CE2 . PHE A 1 46 ? -13.551 -2.216 -10.669 1.0 87.72 ? 46 PHE A CE2 1 P41068 UNP 46 F ATOM 361 C CZ . PHE A 1 46 ? -13.610 -3.559 -10.259 1.0 87.72 ? 46 PHE A CZ 1 P41068 UNP 46 F ATOM 362 N N . VAL A 1 47 ? -12.321 -1.037 -4.991 1.0 83.56 ? 47 VAL A N 1 P41068 UNP 47 V ATOM 363 C CA . VAL A 1 47 ? -13.006 -1.767 -3.908 1.0 83.56 ? 47 VAL A CA 1 P41068 UNP 47 V ATOM 364 C C . VAL A 1 47 ? -14.132 -0.932 -3.299 1.0 83.56 ? 47 VAL A C 1 P41068 UNP 47 V ATOM 365 C CB . VAL A 1 47 ? -11.994 -2.216 -2.834 1.0 83.56 ? 47 VAL A CB 1 P41068 UNP 47 V ATOM 366 O O . VAL A 1 47 ? -15.219 -1.457 -3.071 1.0 83.56 ? 47 VAL A O 1 P41068 UNP 47 V ATOM 367 C CG1 . VAL A 1 47 ? -12.663 -2.745 -1.558 1.0 83.56 ? 47 VAL A CG1 1 P41068 UNP 47 V ATOM 368 C CG2 . VAL A 1 47 ? -11.110 -3.348 -3.377 1.0 83.56 ? 47 VAL A CG2 1 P41068 UNP 47 V ATOM 369 N N . LEU A 1 48 ? -13.912 0.370 -3.094 1.0 82.05 ? 48 LEU A N 1 P41068 UNP 48 L ATOM 370 C CA . LEU A 1 48 ? -14.948 1.275 -2.590 1.0 82.05 ? 48 LEU A CA 1 P41068 UNP 48 L ATOM 371 C C . LEU A 1 48 ? -16.091 1.482 -3.597 1.0 82.05 ? 48 LEU A C 1 P41068 UNP 48 L ATOM 372 C CB . LEU A 1 48 ? -14.299 2.617 -2.208 1.0 82.05 ? 48 LEU A CB 1 P41068 UNP 48 L ATOM 373 O O . LEU A 1 48 ? -17.238 1.667 -3.196 1.0 82.05 ? 48 LEU A O 1 P41068 UNP 48 L ATOM 374 C CG . LEU A 1 48 ? -13.371 2.544 -0.980 1.0 82.05 ? 48 LEU A CG 1 P41068 UNP 48 L ATOM 375 C CD1 . LEU A 1 48 ? -12.641 3.879 -0.821 1.0 82.05 ? 48 LEU A CD1 1 P41068 UNP 48 L ATOM 376 C CD2 . LEU A 1 48 ? -14.141 2.257 0.312 1.0 82.05 ? 48 LEU A CD2 1 P41068 UNP 48 L ATOM 377 N N . TRP A 1 49 ? -15.796 1.443 -4.898 1.0 82.00 ? 49 TRP A N 1 P41068 UNP 49 W ATOM 378 C CA . TRP A 1 49 ? -16.788 1.640 -5.958 1.0 82.00 ? 49 TRP A CA 1 P41068 UNP 49 W ATOM 379 C C . TRP A 1 49 ? -17.540 0.362 -6.354 1.0 82.00 ? 49 TRP A C 1 P41068 UNP 49 W ATOM 380 C CB . TRP A 1 49 ? -16.102 2.278 -7.173 1.0 82.00 ? 49 TRP A CB 1 P41068 UNP 49 W ATOM 381 O O . TRP A 1 49 ? -18.719 0.449 -6.688 1.0 82.00 ? 49 TRP A O 1 P41068 UNP 49 W ATOM 382 C CG . TRP A 1 49 ? -15.889 3.762 -7.113 1.0 82.00 ? 49 TRP A CG 1 P41068 UNP 49 W ATOM 383 C CD1 . TRP A 1 49 ? -15.757 4.521 -5.998 1.0 82.00 ? 49 TRP A CD1 1 P41068 UNP 49 W ATOM 384 C CD2 . TRP A 1 49 ? -15.817 4.694 -8.234 1.0 82.00 ? 49 TRP A CD2 1 P41068 UNP 49 W ATOM 385 C CE2 . TRP A 1 49 ? -15.668 6.016 -7.718 1.0 82.00 ? 49 TRP A CE2 1 P41068 UNP 49 W ATOM 386 C CE3 . TRP A 1 49 ? -15.874 4.553 -9.637 1.0 82.00 ? 49 TRP A CE3 1 P41068 UNP 49 W ATOM 387 N NE1 . TRP A 1 49 ? -15.631 5.851 -6.351 1.0 82.00 ? 49 TRP A NE1 1 P41068 UNP 49 W ATOM 388 C CH2 . TRP A 1 49 ? -15.655 6.968 -9.941 1.0 82.00 ? 49 TRP A CH2 1 P41068 UNP 49 W ATOM 389 C CZ2 . TRP A 1 49 ? -15.591 7.143 -8.548 1.0 82.00 ? 49 TRP A CZ2 1 P41068 UNP 49 W ATOM 390 C CZ3 . TRP A 1 49 ? -15.792 5.676 -10.482 1.0 82.00 ? 49 TRP A CZ3 1 P41068 UNP 49 W ATOM 391 N N . LYS A 1 50 ? -16.895 -0.814 -6.306 1.0 79.89 ? 50 LYS A N 1 P41068 UNP 50 K ATOM 392 C CA . LYS A 1 50 ? -17.376 -2.074 -6.908 1.0 79.89 ? 50 LYS A CA 1 P41068 UNP 50 K ATOM 393 C C . LYS A 1 50 ? -18.801 -2.448 -6.495 1.0 79.89 ? 50 LYS A C 1 P41068 UNP 50 K ATOM 394 C CB . LYS A 1 50 ? -16.394 -3.210 -6.559 1.0 79.89 ? 50 LYS A CB 1 P41068 UNP 50 K ATOM 395 O O . LYS A 1 50 ? -19.571 -2.886 -7.340 1.0 79.89 ? 50 LYS A O 1 P41068 UNP 50 K ATOM 396 C CG . LYS A 1 50 ? -16.710 -4.532 -7.286 1.0 79.89 ? 50 LYS A CG 1 P41068 UNP 50 K ATOM 397 C CD . LYS A 1 50 ? -15.813 -5.690 -6.816 1.0 79.89 ? 50 LYS A CD 1 P41068 UNP 50 K ATOM 398 C CE . LYS A 1 50 ? -16.126 -6.139 -5.381 1.0 79.89 ? 50 LYS A CE 1 P41068 UNP 50 K ATOM 399 N NZ . LYS A 1 50 ? -17.436 -6.819 -5.269 1.0 79.89 ? 50 LYS A NZ 1 P41068 UNP 50 K ATOM 400 N N . ASP A 1 51 ? -19.150 -2.269 -5.222 1.0 76.83 ? 51 ASP A N 1 P41068 UNP 51 D ATOM 401 C CA . ASP A 1 51 ? -20.429 -2.739 -4.671 1.0 76.83 ? 51 ASP A CA 1 P41068 UNP 51 D ATOM 402 C C . ASP A 1 51 ? -21.393 -1.603 -4.283 1.0 76.83 ? 51 ASP A C 1 P41068 UNP 51 D ATOM 403 C CB . ASP A 1 51 ? -20.151 -3.714 -3.512 1.0 76.83 ? 51 ASP A CB 1 P41068 UNP 51 D ATOM 404 O O . ASP A 1 51 ? -22.346 -1.831 -3.533 1.0 76.83 ? 51 ASP A O 1 P41068 UNP 51 D ATOM 405 C CG . ASP A 1 51 ? -19.458 -4.998 -3.965 1.0 76.83 ? 51 ASP A CG 1 P41068 UNP 51 D ATOM 406 O OD1 . ASP A 1 51 ? -19.729 -5.493 -5.081 1.0 76.83 ? 51 ASP A OD1 1 P41068 UNP 51 D ATOM 407 O OD2 . ASP A 1 51 ? -18.587 -5.520 -3.233 1.0 76.83 ? 51 ASP A OD2 1 P41068 UNP 51 D ATOM 408 N N . ASN A 1 52 ? -21.155 -0.355 -4.725 1.0 72.85 ? 52 ASN A N 1 P41068 UNP 52 N ATOM 409 C CA . ASN A 1 52 ? -21.838 0.834 -4.173 1.0 72.85 ? 52 ASN A CA 1 P41068 UNP 52 N ATOM 410 C C . ASN A 1 52 ? -21.824 0.847 -2.624 1.0 72.85 ? 52 ASN A C 1 P41068 UNP 52 N ATOM 411 C CB . ASN A 1 52 ? -23.256 0.965 -4.766 1.0 72.85 ? 52 ASN A CB 1 P41068 UNP 52 N ATOM 412 O O . ASN A 1 52 ? -22.739 1.346 -1.948 1.0 72.85 ? 52 ASN A O 1 P41068 UNP 52 N ATOM 413 C CG . ASN A 1 52 ? -23.249 1.319 -6.237 1.0 72.85 ? 52 ASN A CG 1 P41068 UNP 52 N ATOM 414 N ND2 . ASN A 1 52 ? -24.062 0.672 -7.038 1.0 72.85 ? 52 ASN A ND2 1 P41068 UNP 52 N ATOM 415 O OD1 . ASN A 1 52 ? -22.551 2.213 -6.677 1.0 72.85 ? 52 ASN A OD1 1 P41068 UNP 52 N ATOM 416 N N . THR A 1 53 ? -20.796 0.226 -2.044 1.0 76.37 ? 53 THR A N 1 P41068 UNP 53 T ATOM 417 C CA . THR A 1 53 ? -20.575 0.124 -0.609 1.0 76.37 ? 53 THR A CA 1 P41068 UNP 53 T ATOM 418 C C . THR A 1 53 ? -20.000 1.439 -0.141 1.0 76.37 ? 53 THR A C 1 P41068 UNP 53 T ATOM 419 C CB . THR A 1 53 ? -19.634 -1.033 -0.254 1.0 76.37 ? 53 THR A CB 1 P41068 UNP 53 T ATOM 420 O O . THR A 1 53 ? -18.811 1.711 -0.277 1.0 76.37 ? 53 THR A O 1 P41068 UNP 53 T ATOM 421 C CG2 . THR A 1 53 ? -20.404 -2.353 -0.224 1.0 76.37 ? 53 THR A CG2 1 P41068 UNP 53 T ATOM 422 O OG1 . THR A 1 53 ? -18.590 -1.133 -1.192 1.0 76.37 ? 53 THR A OG1 1 P41068 UNP 53 T ATOM 423 N N . THR A 1 54 ? -20.861 2.281 0.413 1.0 83.50 ? 54 THR A N 1 P41068 UNP 54 T ATOM 424 C CA . THR A 1 54 ? -20.406 3.501 1.064 1.0 83.50 ? 54 THR A CA 1 P41068 UNP 54 T ATOM 425 C C . THR A 1 54 ? -19.586 3.142 2.307 1.0 83.50 ? 54 THR A C 1 P41068 UNP 54 T ATOM 426 C CB . THR A 1 54 ? -21.579 4.426 1.411 1.0 83.50 ? 54 THR A CB 1 P41068 UNP 54 T ATOM 427 O O . THR A 1 54 ? -19.884 2.139 2.968 1.0 83.50 ? 54 THR A O 1 P41068 UNP 54 T ATOM 428 C CG2 . THR A 1 54 ? -22.333 4.872 0.159 1.0 83.50 ? 54 THR A CG2 1 P41068 UNP 54 T ATOM 429 O OG1 . THR A 1 54 ? -22.512 3.785 2.252 1.0 83.50 ? 54 THR A OG1 1 P41068 UNP 54 T ATOM 430 N N . PRO A 1 55 ? -18.589 3.964 2.682 1.0 81.91 ? 55 PRO A N 1 P41068 UNP 55 P ATOM 431 C CA . PRO A 1 55 ? -17.818 3.745 3.906 1.0 81.91 ? 55 PRO A CA 1 P41068 UNP 55 P ATOM 432 C C . PRO A 1 55 ? -18.728 3.602 5.140 1.0 81.91 ? 55 PRO A C 1 P41068 UNP 55 P ATOM 433 C CB . PRO A 1 55 ? -16.861 4.941 4.002 1.0 81.91 ? 55 PRO A CB 1 P41068 UNP 55 P ATOM 434 O O . PRO A 1 55 ? -18.457 2.787 6.014 1.0 81.91 ? 55 PRO A O 1 P41068 UNP 55 P ATOM 435 C CG . PRO A 1 55 ? -17.488 6.012 3.106 1.0 81.91 ? 55 PRO A CG 1 P41068 UNP 55 P ATOM 436 C CD . PRO A 1 55 ? -18.166 5.188 2.018 1.0 81.91 ? 55 PRO A CD 1 P41068 UNP 55 P ATOM 437 N N . GLY A 1 56 ? -19.876 4.293 5.164 1.0 86.59 ? 56 GLY A N 1 P41068 UNP 56 G ATOM 438 C CA . GLY A 1 56 ? -20.885 4.139 6.217 1.0 86.59 ? 56 GLY A CA 1 P41068 UNP 56 G ATOM 439 C C . GLY A 1 56 ? -21.498 2.733 6.315 1.0 86.59 ? 56 GLY A C 1 P41068 UNP 56 G ATOM 440 O O . GLY A 1 56 ? -21.669 2.227 7.421 1.0 86.59 ? 56 GLY A O 1 P41068 UNP 56 G ATOM 441 N N . LYS A 1 57 ? -21.785 2.060 5.189 1.0 88.32 ? 57 LYS A N 1 P41068 UNP 57 K ATOM 442 C CA . LYS A 1 57 ? -22.304 0.676 5.201 1.0 88.32 ? 57 LYS A CA 1 P41068 UNP 57 K ATOM 443 C C . LYS A 1 57 ? -21.273 -0.311 5.750 1.0 88.32 ? 57 LYS A C 1 P41068 UNP 57 K ATOM 444 C CB . LYS A 1 57 ? -22.732 0.235 3.792 1.0 88.32 ? 57 LYS A CB 1 P41068 UNP 57 K ATOM 445 O O . LYS A 1 57 ? -21.642 -1.224 6.485 1.0 88.32 ? 57 LYS A O 1 P41068 UNP 57 K ATOM 446 C CG . LYS A 1 57 ? -24.066 0.841 3.332 1.0 88.32 ? 57 LYS A CG 1 P41068 UNP 57 K ATOM 447 C CD . LYS A 1 57 ? -24.362 0.383 1.895 1.0 88.32 ? 57 LYS A CD 1 P41068 UNP 57 K ATOM 448 C CE . LYS A 1 57 ? -25.672 0.966 1.357 1.0 88.32 ? 57 LYS A CE 1 P41068 UNP 57 K ATOM 449 N NZ . LYS A 1 57 ? -25.862 0.607 -0.074 1.0 88.32 ? 57 LYS A NZ 1 P41068 UNP 57 K ATOM 450 N N . LEU A 1 58 ? -19.998 -0.119 5.406 1.0 88.30 ? 58 LEU A N 1 P41068 UNP 58 L ATOM 451 C CA . LEU A 1 58 ? -18.902 -0.953 5.905 1.0 88.30 ? 58 LEU A CA 1 P41068 UNP 58 L ATOM 452 C C . LEU A 1 58 ? -18.731 -0.797 7.418 1.0 88.30 ? 58 LEU A C 1 P41068 UNP 58 L ATOM 453 C CB . LEU A 1 58 ? -17.603 -0.613 5.151 1.0 88.30 ? 58 LEU A CB 1 P41068 UNP 58 L ATOM 454 O O . LEU A 1 58 ? -18.677 -1.800 8.123 1.0 88.30 ? 58 LEU A O 1 P41068 UNP 58 L ATOM 455 C CG . LEU A 1 58 ? -17.580 -1.102 3.692 1.0 88.30 ? 58 LEU A CG 1 P41068 UNP 58 L ATOM 456 C CD1 . LEU A 1 58 ? -16.373 -0.514 2.964 1.0 88.30 ? 58 LEU A CD1 1 P41068 UNP 58 L ATOM 457 C CD2 . LEU A 1 58 ? -17.499 -2.628 3.602 1.0 88.30 ? 58 LEU A CD2 1 P41068 UNP 58 L ATOM 458 N N . LEU A 1 59 ? -18.759 0.441 7.923 1.0 89.51 ? 59 LEU A N 1 P41068 UNP 59 L ATOM 459 C CA . LEU A 1 59 ? -18.678 0.713 9.360 1.0 89.51 ? 59 LEU A CA 1 P41068 UNP 59 L ATOM 460 C C . LEU A 1 59 ? -19.823 0.059 10.142 1.0 89.51 ? 59 LEU A C 1 P41068 UNP 59 L ATOM 461 C CB . LEU A 1 59 ? -18.672 2.232 9.597 1.0 89.51 ? 59 LEU A CB 1 P41068 UNP 59 L ATOM 462 O O . LEU A 1 59 ? -19.581 -0.561 11.171 1.0 89.51 ? 59 LEU A O 1 P41068 UNP 59 L ATOM 463 C CG . LEU A 1 59 ? -17.367 2.938 9.190 1.0 89.51 ? 59 LEU A CG 1 P41068 UNP 59 L ATOM 464 C CD1 . LEU A 1 59 ? -17.568 4.451 9.287 1.0 89.51 ? 59 LEU A CD1 1 P41068 UNP 59 L ATOM 465 C CD2 . LEU A 1 59 ? -16.194 2.546 10.088 1.0 89.51 ? 59 LEU A CD2 1 P41068 UNP 59 L ATOM 466 N N . VAL A 1 60 ? -21.067 0.152 9.659 1.0 92.78 ? 60 VAL A N 1 P41068 UNP 60 V ATOM 467 C CA . VAL A 1 60 ? -22.219 -0.474 10.337 1.0 92.78 ? 60 VAL A CA 1 P41068 UNP 60 V ATOM 468 C C . VAL A 1 60 ? -22.104 -1.997 10.348 1.0 92.78 ? 60 VAL A C 1 P41068 UNP 60 V ATOM 469 C CB . VAL A 1 60 ? -23.546 -0.029 9.697 1.0 92.78 ? 60 VAL A CB 1 P41068 UNP 60 V ATOM 470 O O . VAL A 1 60 ? -22.410 -2.622 11.363 1.0 92.78 ? 60 VAL A O 1 P41068 UNP 60 V ATOM 471 C CG1 . VAL A 1 60 ? -24.758 -0.807 10.230 1.0 92.78 ? 60 VAL A CG1 1 P41068 UNP 60 V ATOM 472 C CG2 . VAL A 1 60 ? -23.801 1.456 9.984 1.0 92.78 ? 60 VAL A CG2 1 P41068 UNP 60 V ATOM 473 N N . LYS A 1 61 ? -21.653 -2.603 9.243 1.0 90.52 ? 61 LYS A N 1 P41068 UNP 61 K ATOM 474 C CA . LYS A 1 61 ? -21.432 -4.051 9.172 1.0 90.52 ? 61 LYS A CA 1 P41068 UNP 61 K ATOM 475 C C . LYS A 1 61 ? -20.390 -4.498 10.198 1.0 90.52 ? 61 LYS A C 1 P41068 UNP 61 K ATOM 476 C CB . LYS A 1 61 ? -21.039 -4.440 7.740 1.0 90.52 ? 61 LYS A CB 1 P41068 UNP 61 K ATOM 477 O O . LYS A 1 61 ? -20.640 -5.466 10.910 1.0 90.52 ? 61 LYS A O 1 P41068 UNP 61 K ATOM 478 C CG . LYS A 1 61 ? -20.966 -5.964 7.576 1.0 90.52 ? 61 LYS A CG 1 P41068 UNP 61 K ATOM 479 C CD . LYS A 1 61 ? -20.598 -6.352 6.140 1.0 90.52 ? 61 LYS A CD 1 P41068 UNP 61 K ATOM 480 C CE . LYS A 1 61 ? -20.513 -7.879 6.048 1.0 90.52 ? 61 LYS A CE 1 P41068 UNP 61 K ATOM 481 N NZ . LYS A 1 61 ? -20.089 -8.333 4.700 1.0 90.52 ? 61 LYS A NZ 1 P41068 UNP 61 K ATOM 482 N N . GLU A 1 62 ? -19.291 -3.759 10.311 1.0 88.83 ? 62 GLU A N 1 P41068 UNP 62 E ATOM 483 C CA . GLU A 1 62 ? -18.224 -4.058 11.267 1.0 88.83 ? 62 GLU A CA 1 P41068 UNP 62 E ATOM 484 C C . GLU A 1 62 ? -18.679 -3.867 12.718 1.0 88.83 ? 62 GLU A C 1 P41068 UNP 62 E ATOM 485 C CB . GLU A 1 62 ? -17.003 -3.183 10.939 1.0 88.83 ? 62 GLU A CB 1 P41068 UNP 62 E ATOM 486 O O . GLU A 1 62 ? -18.510 -4.751 13.549 1.0 88.83 ? 62 GLU A O 1 P41068 UNP 62 E ATOM 487 C CG . GLU A 1 62 ? -15.744 -3.618 11.702 1.0 88.83 ? 62 GLU A CG 1 P41068 UNP 62 E ATOM 488 C CD . GLU A 1 62 ? -15.395 -5.093 11.453 1.0 88.83 ? 62 GLU A CD 1 P41068 UNP 62 E ATOM 489 O OE1 . GLU A 1 62 ? -14.908 -5.733 12.406 1.0 88.83 ? 62 GLU A OE1 1 P41068 UNP 62 E ATOM 490 O OE2 . GLU A 1 62 ? -15.680 -5.576 10.330 1.0 88.83 ? 62 GLU A OE2 1 P41068 UNP 62 E ATOM 491 N N . ILE A 1 63 ? -19.363 -2.761 13.029 1.0 90.74 ? 63 ILE A N 1 P41068 UNP 63 I ATOM 492 C CA . ILE A 1 63 ? -19.905 -2.516 14.375 1.0 90.74 ? 63 ILE A CA 1 P41068 UNP 63 I ATOM 493 C C . ILE A 1 63 ? -20.884 -3.624 14.781 1.0 90.74 ? 63 ILE A C 1 P41068 UNP 63 I ATOM 494 C CB . ILE A 1 63 ? -20.575 -1.125 14.435 1.0 90.74 ? 63 ILE A CB 1 P41068 UNP 63 I ATOM 495 O O . ILE A 1 63 ? -20.849 -4.091 15.919 1.0 90.74 ? 63 ILE A O 1 P41068 UNP 63 I ATOM 496 C CG1 . ILE A 1 63 ? -19.510 -0.009 14.338 1.0 90.74 ? 63 ILE A CG1 1 P41068 UNP 63 I ATOM 497 C CG2 . ILE A 1 63 ? -21.391 -0.943 15.733 1.0 90.74 ? 63 ILE A CG2 1 P41068 UNP 63 I ATOM 498 C CD1 . ILE A 1 63 ? -20.097 1.359 13.965 1.0 90.74 ? 63 ILE A CD1 1 P41068 UNP 63 I ATOM 499 N N . ASN A 1 64 ? -21.765 -4.050 13.871 1.0 92.45 ? 64 ASN A N 1 P41068 UNP 64 N ATOM 500 C CA . ASN A 1 64 ? -22.698 -5.142 14.144 1.0 92.45 ? 64 ASN A CA 1 P41068 UNP 64 N ATOM 501 C C . ASN A 1 64 ? -21.970 -6.473 14.352 1.0 92.45 ? 64 ASN A C 1 P41068 UNP 64 N ATOM 502 C CB . ASN A 1 64 ? -23.725 -5.239 13.007 1.0 92.45 ? 64 ASN A CB 1 P41068 UNP 64 N ATOM 503 O O . ASN A 1 64 ? -22.351 -7.226 15.245 1.0 92.45 ? 64 ASN A O 1 P41068 UNP 64 N ATOM 504 C CG . ASN A 1 64 ? -24.786 -4.156 13.069 1.0 92.45 ? 64 ASN A CG 1 P41068 UNP 64 N ATOM 505 N ND2 . ASN A 1 64 ? -25.412 -3.860 11.955 1.0 92.45 ? 64 ASN A ND2 1 P41068 UNP 64 N ATOM 506 O OD1 . ASN A 1 64 ? -25.107 -3.592 14.106 1.0 92.45 ? 64 ASN A OD1 1 P41068 UNP 64 N ATOM 507 N N . PHE A 1 65 ? -20.915 -6.740 13.581 1.0 89.74 ? 65 PHE A N 1 P41068 UNP 65 F ATOM 508 C CA . PHE A 1 65 ? -20.083 -7.927 13.753 1.0 89.74 ? 65 PHE A CA 1 P41068 UNP 65 F ATOM 509 C C . PHE A 1 65 ? -19.395 -7.947 15.125 1.0 89.74 ? 65 PHE A C 1 P41068 UNP 65 F ATOM 510 C CB . PHE A 1 65 ? -19.070 -7.997 12.604 1.0 89.74 ? 65 PHE A CB 1 P41068 UNP 65 F ATOM 511 O O . PHE A 1 65 ? -19.520 -8.930 15.859 1.0 89.74 ? 65 PHE A O 1 P41068 UNP 65 F ATOM 512 C CG . PHE A 1 65 ? -18.106 -9.147 12.764 1.0 89.74 ? 65 PHE A CG 1 P41068 UNP 65 F ATOM 513 C CD1 . PHE A 1 65 ? -16.781 -8.908 13.175 1.0 89.74 ? 65 PHE A CD1 1 P41068 UNP 65 F ATOM 514 C CD2 . PHE A 1 65 ? -18.564 -10.464 12.577 1.0 89.74 ? 65 PHE A CD2 1 P41068 UNP 65 F ATOM 515 C CE1 . PHE A 1 65 ? -15.923 -9.991 13.422 1.0 89.74 ? 65 PHE A CE1 1 P41068 UNP 65 F ATOM 516 C CE2 . PHE A 1 65 ? -17.703 -11.545 12.821 1.0 89.74 ? 65 PHE A CE2 1 P41068 UNP 65 F ATOM 517 C CZ . PHE A 1 65 ? -16.391 -11.305 13.258 1.0 89.74 ? 65 PHE A CZ 1 P41068 UNP 65 F ATOM 518 N N . VAL A 1 66 ? -18.759 -6.842 15.525 1.0 89.62 ? 66 VAL A N 1 P41068 UNP 66 V ATOM 519 C CA . VAL A 1 66 ? -18.118 -6.707 16.843 1.0 89.62 ? 66 VAL A CA 1 P41068 UNP 66 V ATOM 520 C C . VAL A 1 66 ? -19.138 -6.884 17.968 1.0 89.62 ? 66 VAL A C 1 P41068 UNP 66 V ATOM 521 C CB . VAL A 1 66 ? -17.384 -5.356 16.958 1.0 89.62 ? 66 VAL A CB 1 P41068 UNP 66 V ATOM 522 O O . VAL A 1 66 ? -18.889 -7.649 18.894 1.0 89.62 ? 66 VAL A O 1 P41068 UNP 66 V ATOM 523 C CG1 . VAL A 1 66 ? -16.826 -5.108 18.366 1.0 89.62 ? 66 VAL A CG1 1 P41068 UNP 66 V ATOM 524 C CG2 . VAL A 1 66 ? -16.205 -5.288 15.978 1.0 89.62 ? 66 VAL A CG2 1 P41068 UNP 66 V ATOM 525 N N . ARG A 1 67 ? -20.317 -6.254 17.866 1.0 88.62 ? 67 ARG A N 1 P41068 UNP 67 R ATOM 526 C CA . ARG A 1 67 ? -21.390 -6.372 18.873 1.0 88.62 ? 67 ARG A CA 1 P41068 UNP 67 R ATOM 527 C C . ARG A 1 67 ? -21.937 -7.790 19.036 1.0 88.62 ? 67 ARG A C 1 P41068 UNP 67 R ATOM 528 C CB . ARG A 1 67 ? -22.557 -5.447 18.509 1.0 88.62 ? 67 ARG A CB 1 P41068 UNP 67 R ATOM 529 O O . ARG A 1 67 ? -22.399 -8.122 20.120 1.0 88.62 ? 67 ARG A O 1 P41068 UNP 67 R ATOM 530 C CG . ARG A 1 67 ? -22.279 -3.980 18.842 1.0 88.62 ? 67 ARG A CG 1 P41068 UNP 67 R ATOM 531 C CD . ARG A 1 67 ? -23.468 -3.146 18.362 1.0 88.62 ? 67 ARG A CD 1 P41068 UNP 67 R ATOM 532 N NE . ARG A 1 67 ? -23.273 -1.713 18.636 1.0 88.62 ? 67 ARG A NE 1 P41068 UNP 67 R ATOM 533 N NH1 . ARG A 1 67 ? -25.248 -0.993 17.717 1.0 88.62 ? 67 ARG A NH1 1 P41068 UNP 67 R ATOM 534 N NH2 . ARG A 1 67 ? -23.834 0.493 18.602 1.0 88.62 ? 67 ARG A NH2 1 P41068 UNP 67 R ATOM 535 C CZ . ARG A 1 67 ? -24.117 -0.748 18.320 1.0 88.62 ? 67 ARG A CZ 1 P41068 UNP 67 R ATOM 536 N N . GLN A 1 68 ? -21.958 -8.585 17.967 1.0 89.06 ? 68 GLN A N 1 P41068 UNP 68 Q ATOM 537 C CA . GLN A 1 68 ? -22.454 -9.965 18.008 1.0 89.06 ? 68 GLN A CA 1 P41068 UNP 68 Q ATOM 538 C C . GLN A 1 68 ? -21.383 -10.965 18.453 1.0 89.06 ? 68 GLN A C 1 P41068 UNP 68 Q ATOM 539 C CB . GLN A 1 68 ? -23.007 -10.359 16.631 1.0 89.06 ? 68 GLN A CB 1 P41068 UNP 68 Q ATOM 540 O O . GLN A 1 68 ? -21.726 -12.011 18.994 1.0 89.06 ? 68 GLN A O 1 P41068 UNP 68 Q ATOM 541 C CG . GLN A 1 68 ? -24.331 -9.647 16.323 1.0 89.06 ? 68 GLN A CG 1 P41068 UNP 68 Q ATOM 542 C CD . GLN A 1 68 ? -24.896 -9.995 14.948 1.0 89.06 ? 68 GLN A CD 1 P41068 UNP 68 Q ATOM 543 N NE2 . GLN A 1 68 ? -25.910 -9.289 14.496 1.0 89.06 ? 68 GLN A NE2 1 P41068 UNP 68 Q ATOM 544 O OE1 . GLN A 1 68 ? -24.479 -10.902 14.251 1.0 89.06 ? 68 GLN A OE1 1 P41068 UNP 68 Q ATOM 545 N N . THR A 1 69 ? -20.106 -10.652 18.225 1.0 87.39 ? 69 THR A N 1 P41068 UNP 69 T ATOM 546 C CA . THR A 1 69 ? -19.002 -11.607 18.406 1.0 87.39 ? 69 THR A CA 1 P41068 UNP 69 T ATOM 547 C C . THR A 1 69 ? -18.231 -11.388 19.706 1.0 87.39 ? 69 THR A C 1 P41068 UNP 69 T ATOM 548 C CB . THR A 1 69 ? -18.045 -11.547 17.205 1.0 87.39 ? 69 THR A CB 1 P41068 UNP 69 T ATOM 549 O O . THR A 1 69 ? -17.731 -12.352 20.280 1.0 87.39 ? 69 THR A O 1 P41068 UNP 69 T ATOM 550 C CG2 . THR A 1 69 ? -17.061 -12.715 17.160 1.0 87.39 ? 69 THR A CG2 1 P41068 UNP 69 T ATOM 551 O OG1 . THR A 1 69 ? -18.772 -11.590 15.999 1.0 87.39 ? 69 THR A OG1 1 P41068 UNP 69 T ATOM 552 N N . ALA A 1 70 ? -18.123 -10.145 20.189 1.0 87.74 ? 70 ALA A N 1 P41068 UNP 70 A ATOM 553 C CA . ALA A 1 70 ? -17.325 -9.799 21.362 1.0 87.74 ? 70 ALA A CA 1 P41068 UNP 70 A ATOM 554 C C . ALA A 1 70 ? -18.168 -9.139 22.473 1.0 87.74 ? 70 ALA A C 1 P41068 UNP 70 A ATOM 555 C CB . ALA A 1 70 ? -16.150 -8.917 20.926 1.0 87.74 ? 70 ALA A CB 1 P41068 UNP 70 A ATOM 556 O O . ALA A 1 70 ? -19.115 -8.399 22.188 1.0 87.74 ? 70 ALA A O 1 P41068 UNP 70 A ATOM 557 N N . PRO A 1 71 ? -17.827 -9.378 23.754 1.0 88.14 ? 71 PRO A N 1 P41068 UNP 71 P ATOM 558 C CA . PRO A 1 71 ? -18.462 -8.698 24.877 1.0 88.14 ? 71 PRO A CA 1 P41068 UNP 71 P ATOM 559 C C . PRO A 1 71 ? -18.146 -7.194 24.872 1.0 88.14 ? 71 PRO A C 1 P41068 UNP 71 P ATOM 560 C CB . PRO A 1 71 ? -17.946 -9.415 26.129 1.0 88.14 ? 71 PRO A CB 1 P41068 UNP 71 P ATOM 561 O O . PRO A 1 71 ? -17.168 -6.737 24.277 1.0 88.14 ? 71 PRO A O 1 P41068 UNP 71 P ATOM 562 C CG . PRO A 1 71 ? -16.576 -9.932 25.700 1.0 88.14 ? 71 PRO A CG 1 P41068 UNP 71 P ATOM 563 C CD . PRO A 1 71 ? -16.763 -10.254 24.221 1.0 88.14 ? 71 PRO A CD 1 P41068 UNP 71 P ATOM 564 N N . ALA A 1 72 ? -18.978 -6.405 25.559 1.0 86.34 ? 72 ALA A N 1 P41068 UNP 72 A ATOM 565 C CA . ALA A 1 72 ? -18.847 -4.950 25.579 1.0 86.34 ? 72 ALA A CA 1 P41068 UNP 72 A ATOM 566 C C . ALA A 1 72 ? -17.450 -4.505 26.058 1.0 86.34 ? 72 ALA A C 1 P41068 UNP 72 A ATOM 567 C CB . ALA A 1 72 ? -19.963 -4.355 26.447 1.0 86.34 ? 72 ALA A CB 1 P41068 UNP 72 A ATOM 568 O O . ALA A 1 72 ? -16.992 -4.904 27.127 1.0 86.34 ? 72 ALA A O 1 P41068 UNP 72 A ATOM 569 N N . GLY A 1 73 ? -16.791 -3.658 25.262 1.0 86.77 ? 73 GLY A N 1 P41068 UNP 73 G ATOM 570 C CA . GLY A 1 73 ? -15.440 -3.157 25.536 1.0 86.77 ? 73 GLY A CA 1 P41068 UNP 73 G ATOM 571 C C . GLY A 1 73 ? -14.299 -4.028 24.996 1.0 86.77 ? 73 GLY A C 1 P41068 UNP 73 G ATOM 572 O O . GLY A 1 73 ? -13.144 -3.636 25.142 1.0 86.77 ? 73 GLY A O 1 P41068 UNP 73 G ATOM 573 N N . GLN A 1 74 ? -14.597 -5.165 24.361 1.0 90.74 ? 74 GLN A N 1 P41068 UNP 74 Q ATOM 574 C CA . GLN A 1 74 ? -13.608 -6.037 23.719 1.0 90.74 ? 74 GLN A CA 1 P41068 UNP 74 Q ATOM 575 C C . GLN A 1 74 ? -13.843 -6.128 22.208 1.0 90.74 ? 74 GLN A C 1 P41068 UNP 74 Q ATOM 576 C CB . GLN A 1 74 ? -13.617 -7.425 24.378 1.0 90.74 ? 74 GLN A CB 1 P41068 UNP 74 Q ATOM 577 O O . GLN A 1 74 ? -14.927 -5.822 21.707 1.0 90.74 ? 74 GLN A O 1 P41068 UNP 74 Q ATOM 578 C CG . GLN A 1 74 ? -13.199 -7.353 25.856 1.0 90.74 ? 74 GLN A CG 1 P41068 UNP 74 Q ATOM 579 C CD . GLN A 1 74 ? -13.188 -8.704 26.562 1.0 90.74 ? 74 GLN A CD 1 P41068 UNP 74 Q ATOM 580 N NE2 . GLN A 1 74 ? -13.118 -8.727 27.873 1.0 90.74 ? 74 GLN A NE2 1 P41068 UNP 74 Q ATOM 581 O OE1 . GLN A 1 74 ? -13.260 -9.769 25.983 1.0 90.74 ? 74 GLN A OE1 1 P41068 UNP 74 Q ATOM 582 N N . PHE A 1 75 ? -12.812 -6.561 21.485 1.0 91.34 ? 75 PHE A N 1 P41068 UNP 75 F ATOM 583 C CA . PHE A 1 75 ? -12.809 -6.680 20.031 1.0 91.34 ? 75 PHE A CA 1 P41068 UNP 75 F ATOM 584 C C . PHE A 1 75 ? -12.445 -8.108 19.613 1.0 91.34 ? 75 PHE A C 1 P41068 UNP 75 F ATOM 585 C CB . PHE A 1 75 ? -11.838 -5.663 19.428 1.0 91.34 ? 75 PHE A CB 1 P41068 UNP 75 F ATOM 586 O O . PHE A 1 75 ? -11.560 -8.715 20.220 1.0 91.34 ? 75 PHE A O 1 P41068 UNP 75 F ATOM 587 C CG . PHE A 1 75 ? -12.216 -4.226 19.715 1.0 91.34 ? 75 PHE A CG 1 P41068 UNP 75 F ATOM 588 C CD1 . PHE A 1 75 ? -13.045 -3.524 18.821 1.0 91.34 ? 75 PHE A CD1 1 P41068 UNP 75 F ATOM 589 C CD2 . PHE A 1 75 ? -11.776 -3.605 20.899 1.0 91.34 ? 75 PHE A CD2 1 P41068 UNP 75 F ATOM 590 C CE1 . PHE A 1 75 ? -13.433 -2.204 19.109 1.0 91.34 ? 75 PHE A CE1 1 P41068 UNP 75 F ATOM 591 C CE2 . PHE A 1 75 ? -12.180 -2.293 21.196 1.0 91.34 ? 75 PHE A CE2 1 P41068 UNP 75 F ATOM 592 C CZ . PHE A 1 75 ? -13.002 -1.589 20.298 1.0 91.34 ? 75 PHE A CZ 1 P41068 UNP 75 F ATOM 593 N N . PRO A 1 76 ? -13.111 -8.674 18.596 1.0 89.21 ? 76 PRO A N 1 P41068 UNP 76 P ATOM 594 C CA . PRO A 1 76 ? -12.817 -10.018 18.128 1.0 89.21 ? 76 PRO A CA 1 P41068 UNP 76 P ATOM 595 C C . PRO A 1 76 ? -11.537 -10.022 17.281 1.0 89.21 ? 76 PRO A C 1 P41068 UNP 76 P ATOM 596 C CB . PRO A 1 76 ? -14.063 -10.427 17.337 1.0 89.21 ? 76 PRO A CB 1 P41068 UNP 76 P ATOM 597 O O . PRO A 1 76 ? -11.479 -9.397 16.227 1.0 89.21 ? 76 PRO A O 1 P41068 UNP 76 P ATOM 598 C CG . PRO A 1 76 ? -14.577 -9.107 16.761 1.0 89.21 ? 76 PRO A CG 1 P41068 UNP 76 P ATOM 599 C CD . PRO A 1 76 ? -14.202 -8.085 17.831 1.0 89.21 ? 76 PRO A CD 1 P41068 UNP 76 P ATOM 600 N N . VAL A 1 77 ? -10.521 -10.767 17.711 1.0 89.40 ? 77 VAL A N 1 P41068 UNP 77 V ATOM 601 C CA . VAL A 1 77 ? -9.336 -11.099 16.908 1.0 89.40 ? 77 VAL A CA 1 P41068 UNP 77 V ATOM 602 C C . VAL A 1 77 ? -9.513 -12.516 16.374 1.0 89.40 ? 77 VAL A C 1 P41068 UNP 77 V ATOM 603 C CB . VAL A 1 77 ? -8.039 -10.964 17.727 1.0 89.40 ? 77 VAL A CB 1 P41068 UNP 77 V ATOM 604 O O . VAL A 1 77 ? -9.775 -13.444 17.138 1.0 89.40 ? 77 VAL A O 1 P41068 UNP 77 V ATOM 605 C CG1 . VAL A 1 77 ? -6.803 -11.352 16.906 1.0 89.40 ? 77 VAL A CG1 1 P41068 UNP 77 V ATOM 606 C CG2 . VAL A 1 77 ? -7.837 -9.519 18.197 1.0 89.40 ? 77 VAL A CG2 1 P41068 UNP 77 V ATOM 607 N N . SER A 1 78 ? -9.405 -12.688 15.058 1.0 83.99 ? 78 SER A N 1 P41068 UNP 78 S ATOM 608 C CA . SER A 1 78 ? -9.505 -13.997 14.412 1.0 83.99 ? 78 SER A CA 1 P41068 UNP 78 S ATOM 609 C C . SER A 1 78 ? -8.202 -14.784 14.539 1.0 83.99 ? 78 SER A C 1 P41068 UNP 78 S ATOM 610 C CB . SER A 1 78 ? -9.847 -13.833 12.929 1.0 83.99 ? 78 SER A CB 1 P41068 UNP 78 S ATOM 611 O O . SER A 1 78 ? -7.166 -14.356 14.031 1.0 83.99 ? 78 SER A O 1 P41068 UNP 78 S ATOM 612 O OG . SER A 1 78 ? -8.883 -13.025 12.282 1.0 83.99 ? 78 SER A OG 1 P41068 UNP 78 S ATOM 613 N N . GLU A 1 79 ? -8.275 -15.976 15.115 1.0 81.71 ? 79 GLU A N 1 P41068 UNP 79 E ATOM 614 C CA . GLU A 1 79 ? -7.209 -16.969 15.125 1.0 81.71 ? 79 GLU A CA 1 P41068 UNP 79 E ATOM 615 C C . GLU A 1 79 ? -7.609 -18.104 14.179 1.0 81.71 ? 79 GLU A C 1 P41068 UNP 79 E ATOM 616 C CB . GLU A 1 79 ? -6.976 -17.473 16.556 1.0 81.71 ? 79 GLU A CB 1 P41068 UNP 79 E ATOM 617 O O . GLU A 1 79 ? -8.445 -18.948 14.499 1.0 81.71 ? 79 GLU A O 1 P41068 UNP 79 E ATOM 618 C CG . GLU A 1 79 ? -6.382 -16.391 17.475 1.0 81.71 ? 79 GLU A CG 1 P41068 UNP 79 E ATOM 619 C CD . GLU A 1 79 ? -6.223 -16.863 18.931 1.0 81.71 ? 79 GLU A CD 1 P41068 UNP 79 E ATOM 620 O OE1 . GLU A 1 79 ? -6.055 -15.986 19.813 1.0 81.71 ? 79 GLU A OE1 1 P41068 UNP 79 E ATOM 621 O OE2 . GLU A 1 79 ? -6.266 -18.091 19.172 1.0 81.71 ? 79 GLU A OE2 1 P41068 UNP 79 E ATOM 622 N N . CYS A 1 80 ? -7.042 -18.106 12.975 1.0 80.60 ? 80 CYS A N 1 P41068 UNP 80 C ATOM 623 C CA . CYS A 1 80 ? -7.287 -19.161 11.997 1.0 80.60 ? 80 CYS A CA 1 P41068 UNP 80 C ATOM 624 C C . CYS A 1 80 ? -6.134 -20.163 12.042 1.0 80.60 ? 80 CYS A C 1 P41068 UNP 80 C ATOM 625 C CB . CYS A 1 80 ? -7.478 -18.547 10.609 1.0 80.60 ? 80 CYS A CB 1 P41068 UNP 80 C ATOM 626 O O . CYS A 1 80 ? -4.998 -19.833 11.695 1.0 80.60 ? 80 CYS A O 1 P41068 UNP 80 C ATOM 627 S SG . CYS A 1 80 ? -8.834 -17.345 10.454 1.0 80.60 ? 80 CYS A SG 1 P41068 UNP 80 C ATOM 628 N N . TRP A 1 81 ? -6.419 -21.394 12.463 1.0 68.29 ? 81 TRP A N 1 P41068 UNP 81 W ATOM 629 C CA . TRP A 1 81 ? -5.456 -22.486 12.379 1.0 68.29 ? 81 TRP A CA 1 P41068 UNP 81 W ATOM 630 C C . TRP A 1 81 ? -5.626 -23.165 11.025 1.0 68.29 ? 81 TRP A C 1 P41068 UNP 81 W ATOM 631 C CB . TRP A 1 81 ? -5.620 -23.451 13.559 1.0 68.29 ? 81 TRP A CB 1 P41068 UNP 81 W ATOM 632 O O . TRP A 1 81 ? -6.616 -23.851 10.776 1.0 68.29 ? 81 TRP A O 1 P41068 UNP 81 W ATOM 633 C CG . TRP A 1 81 ? -5.072 -22.974 14.875 1.0 68.29 ? 81 TRP A CG 1 P41068 UNP 81 W ATOM 634 C CD1 . TRP A 1 81 ? -5.084 -21.702 15.341 1.0 68.29 ? 81 TRP A CD1 1 P41068 UNP 81 W ATOM 635 C CD2 . TRP A 1 81 ? -4.457 -23.771 15.936 1.0 68.29 ? 81 TRP A CD2 1 P41068 UNP 81 W ATOM 636 C CE2 . TRP A 1 81 ? -4.111 -22.900 17.014 1.0 68.29 ? 81 TRP A CE2 1 P41068 UNP 81 W ATOM 637 C CE3 . TRP A 1 81 ? -4.177 -25.145 16.107 1.0 68.29 ? 81 TRP A CE3 1 P41068 UNP 81 W ATOM 638 N NE1 . TRP A 1 81 ? -4.519 -21.653 16.598 1.0 68.29 ? 81 TRP A NE1 1 P41068 UNP 81 W ATOM 639 C CH2 . TRP A 1 81 ? -3.251 -24.736 18.332 1.0 68.29 ? 81 TRP A CH2 1 P41068 UNP 81 W ATOM 640 C CZ2 . TRP A 1 81 ? -3.516 -23.363 18.195 1.0 68.29 ? 81 TRP A CZ2 1 P41068 UNP 81 W ATOM 641 C CZ3 . TRP A 1 81 ? -3.582 -25.623 17.292 1.0 68.29 ? 81 TRP A CZ3 1 P41068 UNP 81 W ATOM 642 N N . PHE A 1 82 ? -4.648 -22.987 10.138 1.0 61.78 ? 82 PHE A N 1 P41068 UNP 82 F ATOM 643 C CA . PHE A 1 82 ? -4.543 -23.828 8.952 1.0 61.78 ? 82 PHE A CA 1 P41068 UNP 82 F ATOM 644 C C . PHE A 1 82 ? -4.125 -25.227 9.404 1.0 61.78 ? 82 PHE A C 1 P41068 UNP 82 F ATOM 645 C CB . PHE A 1 82 ? -3.561 -23.226 7.936 1.0 61.78 ? 82 PHE A CB 1 P41068 UNP 82 F ATOM 646 O O . PHE A 1 82 ? -2.936 -25.515 9.527 1.0 61.78 ? 82 PHE A O 1 P41068 UNP 82 F ATOM 647 C CG . PHE A 1 82 ? -4.127 -22.061 7.149 1.0 61.78 ? 82 PHE A CG 1 P41068 UNP 82 F ATOM 648 C CD1 . PHE A 1 82 ? -4.910 -22.306 6.005 1.0 61.78 ? 82 PHE A CD1 1 P41068 UNP 82 F ATOM 649 C CD2 . PHE A 1 82 ? -3.882 -20.737 7.558 1.0 61.78 ? 82 PHE A CD2 1 P41068 UNP 82 F ATOM 650 C CE1 . PHE A 1 82 ? -5.443 -21.232 5.270 1.0 61.78 ? 82 PHE A CE1 1 P41068 UNP 82 F ATOM 651 C CE2 . PHE A 1 82 ? -4.416 -19.663 6.824 1.0 61.78 ? 82 PHE A CE2 1 P41068 UNP 82 F ATOM 652 C CZ . PHE A 1 82 ? -5.196 -19.910 5.680 1.0 61.78 ? 82 PHE A CZ 1 P41068 UNP 82 F ATOM 653 N N . SER A 1 83 ? -5.098 -26.100 9.674 1.0 51.22 ? 83 SER A N 1 P41068 UNP 83 S ATOM 654 C CA . SER A 1 83 ? -4.805 -27.527 9.752 1.0 51.22 ? 83 SER A CA 1 P41068 UNP 83 S ATOM 655 C C . SER A 1 83 ? -4.372 -27.968 8.356 1.0 51.22 ? 83 SER A C 1 P41068 UNP 83 S ATOM 656 C CB . SER A 1 83 ? -6.001 -28.339 10.249 1.0 51.22 ? 83 SER A CB 1 P41068 UNP 83 S ATOM 657 O O . SER A 1 83 ? -5.133 -27.847 7.398 1.0 51.22 ? 83 SER A O 1 P41068 UNP 83 S ATOM 658 O OG . SER A 1 83 ? -5.514 -29.592 10.685 1.0 51.22 ? 83 SER A OG 1 P41068 UNP 83 S ATOM 659 N N . SER A 1 84 ? -3.130 -28.421 8.212 1.0 50.94 ? 84 SER A N 1 P41068 UNP 84 S ATOM 660 C CA . SER A 1 84 ? -2.526 -28.825 6.937 1.0 50.94 ? 84 SER A CA 1 P41068 UNP 84 S ATOM 661 C C . SER A 1 84 ? -3.040 -30.176 6.415 1.0 50.94 ? 84 SER A C 1 P41068 UNP 84 S ATOM 662 C CB . SER A 1 84 ? -1.000 -28.818 7.075 1.0 50.94 ? 84 SER A CB 1 P41068 UNP 84 S ATOM 663 O O . SER A 1 84 ? -2.332 -30.874 5.690 1.0 50.94 ? 84 SER A O 1 P41068 UNP 84 S ATOM 664 O OG . SER A 1 84 ? -0.602 -29.636 8.161 1.0 50.94 ? 84 SER A OG 1 P41068 UNP 84 S ATOM 665 N N . SER A 1 85 ? -4.262 -30.563 6.774 1.0 44.38 ? 85 SER A N 1 P41068 UNP 85 S ATOM 666 C CA . SER A 1 85 ? -4.855 -31.849 6.427 1.0 44.38 ? 85 SER A CA 1 P41068 UNP 85 S ATOM 667 C C . SER A 1 85 ? -5.966 -31.648 5.397 1.0 44.38 ? 85 SER A C 1 P41068 UNP 85 S ATOM 668 C CB . SER A 1 85 ? -5.359 -32.568 7.682 1.0 44.38 ? 85 SER A CB 1 P41068 UNP 85 S ATOM 669 O O . SER A 1 85 ? -6.917 -30.913 5.633 1.0 44.38 ? 85 SER A O 1 P41068 UNP 85 S ATOM 670 O OG . SER A 1 85 ? -4.363 -32.555 8.695 1.0 44.38 ? 85 SER A OG 1 P41068 UNP 85 S ATOM 671 N N . ASP A 1 86 ? -5.804 -32.340 4.274 1.0 41.57 ? 86 ASP A N 1 P41068 UNP 86 D ATOM 672 C CA . ASP A 1 86 ? -6.758 -32.571 3.187 1.0 41.57 ? 86 ASP A CA 1 P41068 UNP 86 D ATOM 673 C C . ASP A 1 86 ? -6.817 -31.549 2.041 1.0 41.57 ? 86 ASP A C 1 P41068 UNP 86 D ATOM 674 C CB . ASP A 1 86 ? -8.078 -33.168 3.690 1.0 41.57 ? 86 ASP A CB 1 P41068 UNP 86 D ATOM 675 O O . ASP A 1 86 ? -7.667 -30.674 1.893 1.0 41.57 ? 86 ASP A O 1 P41068 UNP 86 D ATOM 676 C CG . ASP A 1 86 ? -7.826 -34.478 4.460 1.0 41.57 ? 86 ASP A CG 1 P41068 UNP 86 D ATOM 677 O OD1 . ASP A 1 86 ? -6.746 -35.091 4.261 1.0 41.57 ? 86 ASP A OD1 1 P41068 UNP 86 D ATOM 678 O OD2 . ASP A 1 86 ? -8.716 -34.870 5.240 1.0 41.57 ? 86 ASP A OD2 1 P41068 UNP 86 D ATOM 679 N N . SER A 1 87 ? -5.895 -31.810 1.116 1.0 43.07 ? 87 SER A N 1 P41068 UNP 87 S ATOM 680 C CA . SER A 1 87 ? -6.001 -31.584 -0.316 1.0 43.07 ? 87 SER A CA 1 P41068 UNP 87 S ATOM 681 C C . SER A 1 87 ? -7.296 -32.164 -0.912 1.0 43.07 ? 87 SER A C 1 P41068 UNP 87 S ATOM 682 C CB . SER A 1 87 ? -4.789 -32.291 -0.951 1.0 43.07 ? 87 SER A CB 1 P41068 UNP 87 S ATOM 683 O O . SER A 1 87 ? -7.309 -33.299 -1.375 1.0 43.07 ? 87 SER A O 1 P41068 UNP 87 S ATOM 684 O OG . SER A 1 87 ? -4.759 -33.663 -0.588 1.0 43.07 ? 87 SER A OG 1 P41068 UNP 87 S ATOM 685 N N . SER A 1 88 ? -8.380 -31.397 -0.981 1.0 43.94 ? 88 SER A N 1 P41068 UNP 88 S ATOM 686 C CA . SER A 1 88 ? -9.383 -31.546 -2.046 1.0 43.94 ? 88 SER A CA 1 P41068 UNP 88 S ATOM 687 C C . SER A 1 88 ? -10.342 -30.359 -2.058 1.0 43.94 ? 88 SER A C 1 P41068 UNP 88 S ATOM 688 C CB . SER A 1 88 ? -10.186 -32.859 -1.949 1.0 43.94 ? 88 SER A CB 1 P41068 UNP 88 S ATOM 689 O O . SER A 1 88 ? -10.807 -29.914 -1.022 1.0 43.94 ? 88 SER A O 1 P41068 UNP 88 S ATOM 690 O OG . SER A 1 88 ? -10.867 -32.986 -0.727 1.0 43.94 ? 88 SER A OG 1 P41068 UNP 88 S ATOM 691 N N . GLY A 1 89 ? -10.647 -29.855 -3.253 1.0 39.53 ? 89 GLY A N 1 P41068 UNP 89 G ATOM 692 C CA . GLY A 1 89 ? -11.898 -29.137 -3.496 1.0 39.53 ? 89 GLY A CA 1 P41068 UNP 89 G ATOM 693 C C . GLY A 1 89 ? -12.020 -27.733 -2.899 1.0 39.53 ? 89 GLY A C 1 P41068 UNP 89 G ATOM 694 O O . GLY A 1 89 ? -12.510 -27.518 -1.802 1.0 39.53 ? 89 GLY A O 1 P41068 UNP 89 G ATOM 695 N N . ARG A 1 90 ? -11.684 -26.745 -3.725 1.0 43.32 ? 90 ARG A N 1 P41068 UNP 90 R ATOM 696 C CA . ARG A 1 90 ? -12.273 -25.399 -3.758 1.0 43.32 ? 90 ARG A CA 1 P41068 UNP 90 R ATOM 697 C C . ARG A 1 90 ? -13.718 -25.324 -3.197 1.0 43.32 ? 90 ARG A C 1 P41068 UNP 90 R ATOM 698 C CB . ARG A 1 90 ? -12.238 -25.036 -5.264 1.0 43.32 ? 90 ARG A CB 1 P41068 UNP 90 R ATOM 699 O O . ARG A 1 90 ? -14.631 -25.557 -3.976 1.0 43.32 ? 90 ARG A O 1 P41068 UNP 90 R ATOM 700 C CG . ARG A 1 90 ? -12.943 -23.726 -5.648 1.0 43.32 ? 90 ARG A CG 1 P41068 UNP 90 R ATOM 701 C CD . ARG A 1 90 ? -12.044 -22.789 -6.457 1.0 43.32 ? 90 ARG A CD 1 P41068 UNP 90 R ATOM 702 N NE . ARG A 1 90 ? -11.788 -23.260 -7.835 1.0 43.32 ? 90 ARG A NE 1 P41068 UNP 90 R ATOM 703 N NH1 . ARG A 1 90 ? -11.371 -21.188 -8.733 1.0 43.32 ? 90 ARG A NH1 1 P41068 UNP 90 R ATOM 704 N NH2 . ARG A 1 90 ? -11.287 -22.985 -10.048 1.0 43.32 ? 90 ARG A NH2 1 P41068 UNP 90 R ATOM 705 C CZ . ARG A 1 90 ? -11.484 -22.482 -8.861 1.0 43.32 ? 90 ARG A CZ 1 P41068 UNP 90 R ATOM 706 N N . SER A 1 91 ? -13.909 -24.903 -1.936 1.0 42.90 ? 91 SER A N 1 P41068 UNP 91 S ATOM 707 C CA . SER A 1 91 ? -14.955 -23.929 -1.515 1.0 42.90 ? 91 SER A CA 1 P41068 UNP 91 S ATOM 708 C C . SER A 1 91 ? -15.119 -23.683 -0.004 1.0 42.90 ? 91 SER A C 1 P41068 UNP 91 S ATOM 709 C CB . SER A 1 91 ? -16.366 -24.202 -2.075 1.0 42.90 ? 91 SER A CB 1 P41068 UNP 91 S ATOM 710 O O . SER A 1 91 ? -15.844 -22.758 0.332 1.0 42.90 ? 91 SER A O 1 P41068 UNP 91 S ATOM 711 O OG . SER A 1 91 ? -16.884 -25.444 -1.664 1.0 42.90 ? 91 SER A OG 1 P41068 UNP 91 S ATOM 712 N N . GLU A 1 92 ? -14.456 -24.387 0.915 1.0 41.55 ? 92 GLU A N 1 P41068 UNP 92 E ATOM 713 C CA . GLU A 1 92 ? -14.622 -24.137 2.365 1.0 41.55 ? 92 GLU A CA 1 P41068 UNP 92 E ATOM 714 C C . GLU A 1 92 ? -13.270 -24.078 3.090 1.0 41.55 ? 92 GLU A C 1 P41068 UNP 92 E ATOM 715 C CB . GLU A 1 92 ? -15.626 -25.135 2.982 1.0 41.55 ? 92 GLU A CB 1 P41068 UNP 92 E ATOM 716 O O . GLU A 1 92 ? -12.935 -24.895 3.938 1.0 41.55 ? 92 GLU A O 1 P41068 UNP 92 E ATOM 717 C CG . GLU A 1 92 ? -17.048 -24.548 3.038 1.0 41.55 ? 92 GLU A CG 1 P41068 UNP 92 E ATOM 718 C CD . GLU A 1 92 ? -18.105 -25.549 3.532 1.0 41.55 ? 92 GLU A CD 1 P41068 UNP 92 E ATOM 719 O OE1 . GLU A 1 92 ? -19.237 -25.093 3.810 1.0 41.55 ? 92 GLU A OE1 1 P41068 UNP 92 E ATOM 720 O OE2 . GLU A 1 92 ? -17.799 -26.761 3.574 1.0 41.55 ? 92 GLU A OE2 1 P41068 UNP 92 E ATOM 721 N N . ILE A 1 93 ? -12.479 -23.036 2.811 1.0 49.68 ? 93 ILE A N 1 P41068 UNP 93 I ATOM 722 C CA . ILE A 1 93 ? -11.408 -22.588 3.727 1.0 49.68 ? 93 ILE A CA 1 P41068 UNP 93 I ATOM 723 C C . ILE A 1 93 ? -12.072 -21.792 4.869 1.0 49.68 ? 93 ILE A C 1 P41068 UNP 93 I ATOM 724 C CB . ILE A 1 93 ? -10.262 -21.841 2.997 1.0 49.68 ? 93 ILE A CB 1 P41068 UNP 93 I ATOM 725 O O . ILE A 1 93 ? -11.751 -20.642 5.142 1.0 49.68 ? 93 ILE A O 1 P41068 UNP 93 I ATOM 726 C CG1 . ILE A 1 93 ? -9.748 -22.662 1.788 1.0 49.68 ? 93 ILE A CG1 1 P41068 UNP 93 I ATOM 727 C CG2 . ILE A 1 93 ? -9.075 -21.566 3.948 1.0 49.68 ? 93 ILE A CG2 1 P41068 UNP 93 I ATOM 728 C CD1 . ILE A 1 93 ? -8.682 -21.951 0.944 1.0 49.68 ? 93 ILE A CD1 1 P41068 UNP 93 I ATOM 729 N N . GLN A 1 94 ? -13.073 -22.406 5.498 1.0 48.23 ? 94 GLN A N 1 P41068 UNP 94 Q ATOM 730 C CA . GLN A 1 94 ? -13.660 -22.010 6.773 1.0 48.23 ? 94 GLN A CA 1 P41068 UNP 94 Q ATOM 731 C C . GLN A 1 94 ? -13.194 -23.027 7.821 1.0 48.23 ? 94 GLN A C 1 P41068 UNP 94 Q ATOM 732 C CB . GLN A 1 94 ? -15.185 -21.863 6.627 1.0 48.23 ? 94 GLN A CB 1 P41068 UNP 94 Q ATOM 733 O O . GLN A 1 94 ? -13.966 -23.510 8.642 1.0 48.23 ? 94 GLN A O 1 P41068 UNP 94 Q ATOM 734 C CG . GLN A 1 94 ? -15.828 -21.092 7.793 1.0 48.23 ? 94 GLN A CG 1 P41068 UNP 94 Q ATOM 735 C CD . GLN A 1 94 ? -17.266 -20.665 7.504 1.0 48.23 ? 94 GLN A CD 1 P41068 UNP 94 Q ATOM 736 N NE2 . GLN A 1 94 ? -17.845 -19.815 8.323 1.0 48.23 ? 94 GLN A NE2 1 P41068 UNP 94 Q ATOM 737 O OE1 . GLN A 1 94 ? -17.898 -21.044 6.537 1.0 48.23 ? 94 GLN A OE1 1 P41068 UNP 94 Q ATOM 738 N N . GLY A 1 95 ? -11.912 -23.403 7.756 1.0 53.37 ? 95 GLY A N 1 P41068 UNP 95 G ATOM 739 C CA . GLY A 1 95 ? -11.257 -24.163 8.811 1.0 53.37 ? 95 GLY A CA 1 P41068 UNP 95 G ATOM 740 C C . GLY A 1 95 ? -11.264 -23.313 10.072 1.0 53.37 ? 95 GLY A C 1 P41068 UNP 95 G ATOM 741 O O . GLY A 1 95 ? -10.435 -22.423 10.200 1.0 53.37 ? 95 GLY A O 1 P41068 UNP 95 G ATOM 742 N N . ILE A 1 96 ? -12.281 -23.530 10.912 1.0 66.90 ? 96 ILE A N 1 P41068 UNP 96 I ATOM 743 C CA . ILE A 1 96 ? -12.477 -23.068 12.293 1.0 66.90 ? 96 ILE A CA 1 P41068 UNP 96 I ATOM 744 C C . ILE A 1 96 ? -11.603 -21.851 12.639 1.0 66.90 ? 96 ILE A C 1 P41068 UNP 96 I ATOM 745 C CB . ILE A 1 96 ? -12.293 -24.245 13.288 1.0 66.90 ? 96 ILE A CB 1 P41068 UNP 96 I ATOM 746 O O . ILE A 1 96 ? -10.641 -21.948 13.397 1.0 66.90 ? 96 ILE A O 1 P41068 UNP 96 I ATOM 747 C CG1 . ILE A 1 96 ? -13.037 -25.528 12.829 1.0 66.90 ? 96 ILE A CG1 1 P41068 UNP 96 I ATOM 748 C CG2 . ILE A 1 96 ? -12.799 -23.831 14.688 1.0 66.90 ? 96 ILE A CG2 1 P41068 UNP 96 I ATOM 749 C CD1 . ILE A 1 96 ? -12.722 -26.768 13.672 1.0 66.90 ? 96 ILE A CD1 1 P41068 UNP 96 I ATOM 750 N N . CYS A 1 97 ? -11.916 -20.688 12.066 1.0 77.01 ? 97 CYS A N 1 P41068 UNP 97 C ATOM 751 C CA . CYS A 1 97 ? -11.372 -19.448 12.601 1.0 77.01 ? 97 CYS A CA 1 P41068 UNP 97 C ATOM 752 C C . CYS A 1 97 ? -12.092 -19.196 13.924 1.0 77.01 ? 97 CYS A C 1 P41068 UNP 97 C ATOM 753 C CB . CYS A 1 97 ? -11.541 -18.296 11.611 1.0 77.01 ? 97 CYS A CB 1 P41068 UNP 97 C ATOM 754 O O . CYS A 1 97 ? -13.300 -18.949 13.938 1.0 77.01 ? 97 CYS A O 1 P41068 UNP 97 C ATOM 755 S SG . CYS A 1 97 ? -10.542 -18.420 10.099 1.0 77.01 ? 97 CYS A SG 1 P41068 UNP 97 C ATOM 756 N N . HIS A 1 98 ? -11.366 -19.310 15.032 1.0 82.46 ? 98 HIS A N 1 P41068 UNP 98 H ATOM 757 C CA . HIS A 1 98 ? -11.905 -18.983 16.341 1.0 82.46 ? 98 HIS A CA 1 P41068 UNP 98 H ATOM 758 C C . HIS A 1 98 ? -11.693 -17.493 16.597 1.0 82.46 ? 98 HIS A C 1 P41068 UNP 98 H ATOM 759 C CB . HIS A 1 98 ? -11.287 -19.878 17.419 1.0 82.46 ? 98 HIS A CB 1 P41068 UNP 98 H ATOM 760 O O . HIS A 1 98 ? -10.646 -16.939 16.266 1.0 82.46 ? 98 HIS A O 1 P41068 UNP 98 H ATOM 761 C CG . HIS A 1 98 ? -12.080 -19.844 18.701 1.0 82.46 ? 98 HIS A CG 1 P41068 UNP 98 H ATOM 762 C CD2 . HIS A 1 98 ? -13.069 -20.715 19.073 1.0 82.46 ? 98 HIS A CD2 1 P41068 UNP 98 H ATOM 763 N ND1 . HIS A 1 98 ? -11.995 -18.888 19.686 1.0 82.46 ? 98 HIS A ND1 1 P41068 UNP 98 H ATOM 764 C CE1 . HIS A 1 98 ? -12.916 -19.169 20.622 1.0 82.46 ? 98 HIS A CE1 1 P41068 UNP 98 H ATOM 765 N NE2 . HIS A 1 98 ? -13.595 -20.279 20.293 1.0 82.46 ? 98 HIS A NE2 1 P41068 UNP 98 H ATOM 766 N N . TYR A 1 99 ? -12.682 -16.828 17.184 1.0 85.69 ? 99 TYR A N 1 P41068 UNP 99 Y ATOM 767 C CA . TYR A 1 99 ? -12.542 -15.434 17.583 1.0 85.69 ? 99 TYR A CA 1 P41068 UNP 99 Y ATOM 768 C C . TYR A 1 99 ? -12.173 -15.376 19.058 1.0 85.69 ? 99 TYR A C 1 P41068 UNP 99 Y ATOM 769 C CB . TYR A 1 99 ? -13.804 -14.642 17.241 1.0 85.69 ? 99 TYR A CB 1 P41068 UNP 99 Y ATOM 770 O O . TYR A 1 99 ? -12.892 -15.890 19.915 1.0 85.69 ? 99 TYR A O 1 P41068 UNP 99 Y ATOM 771 C CG . TYR A 1 99 ? -14.017 -14.516 15.745 1.0 85.69 ? 99 TYR A CG 1 P41068 UNP 99 Y ATOM 772 C CD1 . TYR A 1 99 ? -13.299 -13.550 15.013 1.0 85.69 ? 99 TYR A CD1 1 P41068 UNP 99 Y ATOM 773 C CD2 . TYR A 1 99 ? -14.903 -15.387 15.081 1.0 85.69 ? 99 TYR A CD2 1 P41068 UNP 99 Y ATOM 774 C CE1 . TYR A 1 99 ? -13.482 -13.439 13.621 1.0 85.69 ? 99 TYR A CE1 1 P41068 UNP 99 Y ATOM 775 C CE2 . TYR A 1 99 ? -15.079 -15.287 13.689 1.0 85.69 ? 99 TYR A CE2 1 P41068 UNP 99 Y ATOM 776 O OH . TYR A 1 99 ? -14.569 -14.192 11.618 1.0 85.69 ? 99 TYR A OH 1 P41068 UNP 99 Y ATOM 777 C CZ . TYR A 1 99 ? -14.372 -14.312 12.957 1.0 85.69 ? 99 TYR A CZ 1 P41068 UNP 99 Y ATOM 778 N N . ARG A 1 100 ? -11.035 -14.758 19.360 1.0 87.55 ? 100 ARG A N 1 P41068 UNP 100 R ATOM 779 C CA . ARG A 1 100 ? -10.634 -14.421 20.722 1.0 87.55 ? 100 ARG A CA 1 P41068 UNP 100 R ATOM 780 C C . ARG A 1 100 ? -11.048 -12.984 21.001 1.0 87.55 ? 100 ARG A C 1 P41068 UNP 100 R ATOM 781 C CB . ARG A 1 100 ? -9.125 -14.655 20.874 1.0 87.55 ? 100 ARG A CB 1 P41068 UNP 100 R ATOM 782 O O . ARG A 1 100 ? -10.793 -12.098 20.192 1.0 87.55 ? 100 ARG A O 1 P41068 UNP 100 R ATOM 783 C CG . ARG A 1 100 ? -8.639 -14.326 22.290 1.0 87.55 ? 100 ARG A CG 1 P41068 UNP 100 R ATOM 784 C CD . ARG A 1 100 ? -7.157 -14.670 22.444 1.0 87.55 ? 100 ARG A CD 1 P41068 UNP 100 R ATOM 785 N NE . ARG A 1 100 ? -6.679 -14.324 23.800 1.0 87.55 ? 100 ARG A NE 1 P41068 UNP 100 R ATOM 786 N NH1 . ARG A 1 100 ? -5.147 -12.708 23.221 1.0 87.55 ? 100 ARG A NH1 1 P41068 UNP 100 R ATOM 787 N NH2 . ARG A 1 100 ? -5.538 -13.132 25.370 1.0 87.55 ? 100 ARG A NH2 1 P41068 UNP 100 R ATOM 788 C CZ . ARG A 1 100 ? -5.792 -13.398 24.119 1.0 87.55 ? 100 ARG A CZ 1 P41068 UNP 100 R ATOM 789 N N . ALA A 1 101 ? -11.671 -12.741 22.146 1.0 89.33 ? 101 ALA A N 1 P41068 UNP 101 A ATOM 790 C CA . ALA A 1 101 ? -11.965 -11.385 22.576 1.0 89.33 ? 101 ALA A CA 1 P41068 UNP 101 A ATOM 791 C C . ALA A 1 101 ? -10.690 -10.751 23.163 1.0 89.33 ? 101 ALA A C 1 P41068 UNP 101 A ATOM 792 C CB . ALA A 1 101 ? -13.161 -11.432 23.522 1.0 89.33 ? 101 ALA A CB 1 P41068 UNP 101 A ATOM 793 O O . ALA A 1 101 ? -10.114 -11.266 24.124 1.0 89.33 ? 101 ALA A O 1 P41068 UNP 101 A ATOM 794 N N . ALA A 1 102 ? -10.218 -9.680 22.532 1.0 90.46 ? 102 ALA A N 1 P41068 UNP 102 A ATOM 795 C CA . ALA A 1 102 ? -9.022 -8.935 22.905 1.0 90.46 ? 102 ALA A CA 1 P41068 UNP 102 A ATOM 796 C C . ALA A 1 102 ? -9.392 -7.522 23.368 1.0 90.46 ? 102 ALA A C 1 P41068 UNP 102 A ATOM 797 C CB . ALA A 1 102 ? -8.058 -8.913 21.715 1.0 90.46 ? 102 ALA A CB 1 P41068 UNP 102 A ATOM 798 O O . ALA A 1 102 ? -10.465 -7.002 23.041 1.0 90.46 ? 102 ALA A O 1 P41068 UNP 102 A ATOM 799 N N . ASP A 1 103 ? -8.503 -6.890 24.130 1.0 92.47 ? 103 ASP A N 1 P41068 UNP 103 D ATOM 800 C CA . ASP A 1 103 ? -8.650 -5.474 24.441 1.0 92.47 ? 103 ASP A CA 1 P41068 UNP 103 D ATOM 801 C C . ASP A 1 103 ? -8.352 -4.598 23.208 1.0 92.47 ? 103 ASP A C 1 P41068 UNP 103 D ATOM 802 C CB . ASP A 1 103 ? -7.850 -5.110 25.707 1.0 92.47 ? 103 ASP A CB 1 P41068 UNP 103 D ATOM 803 O O . ASP A 1 103 ? -7.916 -5.068 22.152 1.0 92.47 ? 103 ASP A O 1 P41068 UNP 103 D ATOM 804 C CG . ASP A 1 103 ? -6.328 -5.047 25.550 1.0 92.47 ? 103 ASP A CG 1 P41068 UNP 103 D ATOM 805 O OD1 . ASP A 1 103 ? -5.869 -4.805 24.416 1.0 92.47 ? 103 ASP A OD1 1 P41068 UNP 103 D ATOM 806 O OD2 . ASP A 1 103 ? -5.646 -5.100 26.591 1.0 92.47 ? 103 ASP A OD2 1 P41068 UNP 103 D ATOM 807 N N . ALA A 1 104 ? -8.615 -3.297 23.329 1.0 91.86 ? 104 ALA A N 1 P41068 UNP 104 A ATOM 808 C CA . ALA A 1 104 ? -8.401 -2.359 22.233 1.0 91.86 ? 104 ALA A CA 1 P41068 UNP 104 A ATOM 809 C C . ALA A 1 104 ? -6.924 -2.264 21.802 1.0 91.86 ? 104 ALA A C 1 P41068 UNP 104 A ATOM 810 C CB . ALA A 1 104 ? -8.925 -0.987 22.673 1.0 91.86 ? 104 ALA A CB 1 P41068 UNP 104 A ATOM 811 O O . ALA A 1 104 ? -6.646 -2.074 20.619 1.0 91.86 ? 104 ALA A O 1 P41068 UNP 104 A ATOM 812 N N . ALA A 1 105 ? -5.978 -2.372 22.738 1.0 93.52 ? 105 ALA A N 1 P41068 UNP 105 A ATOM 813 C CA . ALA A 1 105 ? -4.557 -2.198 22.450 1.0 93.52 ? 105 ALA A CA 1 P41068 UNP 105 A ATOM 814 C C . ALA A 1 105 ? -3.982 -3.411 21.704 1.0 93.52 ? 105 ALA A C 1 P41068 UNP 105 A ATOM 815 C CB . ALA A 1 105 ? -3.825 -1.937 23.772 1.0 93.52 ? 105 ALA A CB 1 P41068 UNP 105 A ATOM 816 O O . ALA A 1 105 ? -3.235 -3.248 20.735 1.0 93.52 ? 105 ALA A O 1 P41068 UNP 105 A ATOM 817 N N . ASP A 1 106 ? -4.369 -4.614 22.119 1.0 92.49 ? 106 ASP A N 1 P41068 UNP 106 D ATOM 818 C CA . ASP A 1 106 ? -4.018 -5.874 21.478 1.0 92.49 ? 106 ASP A CA 1 P41068 UNP 106 D ATOM 819 C C . ASP A 1 106 ? -4.662 -5.979 20.093 1.0 92.49 ? 106 ASP A C 1 P41068 UNP 106 D ATOM 820 C CB . ASP A 1 106 ? -4.452 -7.046 22.376 1.0 92.49 ? 106 ASP A CB 1 P41068 UNP 106 D ATOM 821 O O . ASP A 1 106 ? -3.980 -6.327 19.127 1.0 92.49 ? 106 ASP A O 1 P41068 UNP 106 D ATOM 822 C CG . ASP A 1 106 ? -3.517 -7.325 23.562 1.0 92.49 ? 106 ASP A CG 1 P41068 UNP 106 D ATOM 823 O OD1 . ASP A 1 106 ? -2.379 -6.787 23.579 1.0 92.49 ? 106 ASP A OD1 1 P41068 UNP 106 D ATOM 824 O OD2 . ASP A 1 106 ? -3.895 -8.207 24.370 1.0 92.49 ? 106 ASP A OD2 1 P41068 UNP 106 D ATOM 825 N N . TYR A 1 107 ? -5.938 -5.593 19.959 1.0 89.98 ? 107 TYR A N 1 P41068 UNP 107 Y ATOM 826 C CA . TYR A 1 107 ? -6.622 -5.567 18.665 1.0 89.98 ? 107 TYR A CA 1 P41068 UNP 107 Y ATOM 827 C C . TYR A 1 107 ? -5.925 -4.639 17.662 1.0 89.98 ? 107 TYR A C 1 P41068 UNP 107 Y ATOM 828 C CB . TYR A 1 107 ? -8.084 -5.152 18.857 1.0 89.98 ? 107 TYR A CB 1 P41068 UNP 107 Y ATOM 829 O O . TYR A 1 107 ? -5.674 -5.038 16.523 1.0 89.98 ? 107 TYR A O 1 P41068 UNP 107 Y ATOM 830 C CG . TYR A 1 107 ? -8.861 -5.112 17.554 1.0 89.98 ? 107 TYR A CG 1 P41068 UNP 107 Y ATOM 831 C CD1 . TYR A 1 107 ? -8.992 -3.906 16.837 1.0 89.98 ? 107 TYR A CD1 1 P41068 UNP 107 Y ATOM 832 C CD2 . TYR A 1 107 ? -9.412 -6.298 17.036 1.0 89.98 ? 107 TYR A CD2 1 P41068 UNP 107 Y ATOM 833 C CE1 . TYR A 1 107 ? -9.663 -3.890 15.598 1.0 89.98 ? 107 TYR A CE1 1 P41068 UNP 107 Y ATOM 834 C CE2 . TYR A 1 107 ? -10.083 -6.287 15.801 1.0 89.98 ? 107 TYR A CE2 1 P41068 UNP 107 Y ATOM 835 O OH . TYR A 1 107 ? -10.855 -5.089 13.885 1.0 89.98 ? 107 TYR A OH 1 P41068 UNP 107 Y ATOM 836 C CZ . TYR A 1 107 ? -10.205 -5.086 15.076 1.0 89.98 ? 107 TYR A CZ 1 P41068 UNP 107 Y ATOM 837 N N . VAL A 1 108 ? -5.569 -3.417 18.079 1.0 93.16 ? 108 VAL A N 1 P41068 UNP 108 V ATOM 838 C CA . VAL A 1 108 ? -4.853 -2.459 17.220 1.0 93.16 ? 108 VAL A CA 1 P41068 UNP 108 V ATOM 839 C C . VAL A 1 108 ? -3.492 -3.009 16.818 1.0 93.16 ? 108 VAL A C 1 P41068 UNP 108 V ATOM 840 C CB . VAL A 1 108 ? -4.710 -1.087 17.907 1.0 93.16 ? 108 VAL A CB 1 P41068 UNP 108 V ATOM 841 O O . VAL A 1 108 ? -3.149 -2.972 15.642 1.0 93.16 ? 108 VAL A O 1 P41068 UNP 108 V ATOM 842 C CG1 . VAL A 1 108 ? -3.749 -0.140 17.175 1.0 93.16 ? 108 VAL A CG1 1 P41068 UNP 108 V ATOM 843 C CG2 . VAL A 1 108 ? -6.072 -0.382 17.961 1.0 93.16 ? 108 VAL A CG2 1 P41068 UNP 108 V ATOM 844 N N . ARG A 1 109 ? -2.731 -3.579 17.757 1.0 93.43 ? 109 ARG A N 1 P41068 UNP 109 R ATOM 845 C CA . ARG A 1 109 ? -1.403 -4.128 17.461 1.0 93.43 ? 109 ARG A CA 1 P41068 UNP 109 R ATOM 846 C C . ARG A 1 109 ? -1.458 -5.264 16.440 1.0 93.43 ? 109 ARG A C 1 P41068 UNP 109 R ATOM 847 C CB . ARG A 1 109 ? -0.762 -4.582 18.774 1.0 93.43 ? 109 ARG A CB 1 P41068 UNP 109 R ATOM 848 O O . ARG A 1 109 ? -0.635 -5.291 15.525 1.0 93.43 ? 109 ARG A O 1 P41068 UNP 109 R ATOM 849 C CG . ARG A 1 109 ? 0.680 -5.069 18.565 1.0 93.43 ? 109 ARG A CG 1 P41068 UNP 109 R ATOM 850 C CD . ARG A 1 109 ? 1.274 -5.586 19.875 1.0 93.43 ? 109 ARG A CD 1 P41068 UNP 109 R ATOM 851 N NE . ARG A 1 109 ? 1.373 -4.521 20.889 1.0 93.43 ? 109 ARG A NE 1 P41068 UNP 109 R ATOM 852 N NH1 . ARG A 1 109 ? 1.861 -5.876 22.672 1.0 93.43 ? 109 ARG A NH1 1 P41068 UNP 109 R ATOM 853 N NH2 . ARG A 1 109 ? 1.583 -3.685 22.993 1.0 93.43 ? 109 ARG A NH2 1 P41068 UNP 109 R ATOM 854 C CZ . ARG A 1 109 ? 1.611 -4.698 22.175 1.0 93.43 ? 109 ARG A CZ 1 P41068 UNP 109 R ATOM 855 N N . GLU A 1 110 ? -2.399 -6.193 16.594 1.0 91.12 ? 110 GLU A N 1 P41068 UNP 110 E ATOM 856 C CA . GLU A 1 110 ? -2.542 -7.329 15.678 1.0 91.12 ? 110 GLU A CA 1 P41068 UNP 110 E ATOM 857 C C . GLU A 1 110 ? -3.062 -6.879 14.303 1.0 91.12 ? 110 GLU A C 1 P41068 UNP 110 E ATOM 858 C CB . GLU A 1 110 ? -3.456 -8.386 16.322 1.0 91.12 ? 110 GLU A CB 1 P41068 UNP 110 E ATOM 859 O O . GLU A 1 110 ? -2.575 -7.323 13.257 1.0 91.12 ? 110 GLU A O 1 P41068 UNP 110 E ATOM 860 C CG . GLU A 1 110 ? -3.364 -9.756 15.628 1.0 91.12 ? 110 GLU A CG 1 P41068 UNP 110 E ATOM 861 C CD . GLU A 1 110 ? -1.940 -10.346 15.637 1.0 91.12 ? 110 GLU A CD 1 P41068 UNP 110 E ATOM 862 O OE1 . GLU A 1 110 ? -1.575 -11.023 14.649 1.0 91.12 ? 110 GLU A OE1 1 P41068 UNP 110 E ATOM 863 O OE2 . GLU A 1 110 ? -1.172 -10.068 16.590 1.0 91.12 ? 110 GLU A OE2 1 P41068 UNP 110 E ATOM 864 N N . THR A 1 111 ? -3.989 -5.918 14.290 1.0 89.45 ? 111 THR A N 1 P41068 UNP 111 T ATOM 865 C CA . THR A 1 111 ? -4.502 -5.309 13.056 1.0 89.45 ? 111 THR A CA 1 P41068 UNP 111 T ATOM 866 C C . THR A 1 111 ? -3.401 -4.557 12.312 1.0 89.45 ? 111 THR A C 1 P41068 UNP 111 T ATOM 867 C CB . THR A 1 111 ? -5.680 -4.370 13.339 1.0 89.45 ? 111 THR A CB 1 P41068 UNP 111 T ATOM 868 O O . THR A 1 111 ? -3.212 -4.778 11.120 1.0 89.45 ? 111 THR A O 1 P41068 UNP 111 T ATOM 869 C CG2 . THR A 1 111 ? -6.299 -3.825 12.051 1.0 89.45 ? 111 THR A CG2 1 P41068 UNP 111 T ATOM 870 O OG1 . THR A 1 111 ? -6.706 -5.070 14.000 1.0 89.45 ? 111 THR A OG1 1 P41068 UNP 111 T ATOM 871 N N . ASP A 1 112 ? -2.616 -3.727 12.996 1.0 93.16 ? 112 ASP A N 1 P41068 UNP 112 D ATOM 872 C CA . ASP A 1 112 ? -1.521 -2.972 12.381 1.0 93.16 ? 112 ASP A CA 1 P41068 UNP 112 D ATOM 873 C C . ASP A 1 112 ? -0.443 -3.905 11.835 1.0 93.16 ? 112 ASP A C 1 P41068 UNP 112 D ATOM 874 C CB . ASP A 1 112 ? -0.891 -2.010 13.402 1.0 93.16 ? 112 ASP A CB 1 P41068 UNP 112 D ATOM 875 O O . ASP A 1 112 ? 0.049 -3.709 10.722 1.0 93.16 ? 112 ASP A O 1 P41068 UNP 112 D ATOM 876 C CG . ASP A 1 112 ? -1.677 -0.713 13.615 1.0 93.16 ? 112 ASP A CG 1 P41068 UNP 112 D ATOM 877 O OD1 . ASP A 1 112 ? -2.619 -0.445 12.834 1.0 93.16 ? 112 ASP A OD1 1 P41068 UNP 112 D ATOM 878 O OD2 . ASP A 1 112 ? -1.261 0.046 14.518 1.0 93.16 ? 112 ASP A OD2 1 P41068 UNP 112 D ATOM 879 N N . ARG A 1 113 ? -0.091 -4.956 12.584 1.0 92.79 ? 113 ARG A N 1 P41068 UNP 113 R ATOM 880 C CA . ARG A 1 113 ? 0.893 -5.948 12.144 1.0 92.79 ? 113 ARG A CA 1 P41068 UNP 113 R ATOM 881 C C . ARG A 1 113 ? 0.428 -6.676 10.886 1.0 92.79 ? 113 ARG A C 1 P41068 UNP 113 R ATOM 882 C CB . ARG A 1 113 ? 1.167 -6.921 13.296 1.0 92.79 ? 113 ARG A CB 1 P41068 UNP 113 R ATOM 883 O O . ARG A 1 113 ? 1.182 -6.751 9.913 1.0 92.79 ? 113 ARG A O 1 P41068 UNP 113 R ATOM 884 C CG . ARG A 1 113 ? 2.225 -7.954 12.900 1.0 92.79 ? 113 ARG A CG 1 P41068 UNP 113 R ATOM 885 C CD . ARG A 1 113 ? 2.493 -8.906 14.060 1.0 92.79 ? 113 ARG A CD 1 P41068 UNP 113 R ATOM 886 N NE . ARG A 1 113 ? 3.520 -9.890 13.677 1.0 92.79 ? 113 ARG A NE 1 P41068 UNP 113 R ATOM 887 N NH1 . ARG A 1 113 ? 4.438 -10.189 15.754 1.0 92.79 ? 113 ARG A NH1 1 P41068 UNP 113 R ATOM 888 N NH2 . ARG A 1 113 ? 5.260 -11.313 14.004 1.0 92.79 ? 113 ARG A NH2 1 P41068 UNP 113 R ATOM 889 C CZ . ARG A 1 113 ? 4.401 -10.455 14.478 1.0 92.79 ? 113 ARG A CZ 1 P41068 UNP 113 R ATOM 890 N N . SER A 1 114 ? -0.791 -7.210 10.904 1.0 90.75 ? 114 SER A N 1 P41068 UNP 114 S ATOM 891 C CA . SER A 1 114 ? -1.358 -7.952 9.774 1.0 90.75 ? 114 SER A CA 1 P41068 UNP 114 S ATOM 892 C C . SER A 1 114 ? -1.545 -7.054 8.551 1.0 90.75 ? 114 SER A C 1 P41068 UNP 114 S ATOM 893 C CB . SER A 1 114 ? -2.676 -8.623 10.176 1.0 90.75 ? 114 SER A CB 1 P41068 UNP 114 S ATOM 894 O O . SER A 1 114 ? -1.132 -7.421 7.448 1.0 90.75 ? 114 SER A O 1 P41068 UNP 114 S ATOM 895 O OG . SER A 1 114 ? -3.617 -7.676 10.626 1.0 90.75 ? 114 SER A OG 1 P41068 UNP 114 S ATOM 896 N N . LEU A 1 115 ? -2.069 -5.841 8.740 1.0 91.07 ? 115 LEU A N 1 P41068 UNP 115 L ATOM 897 C CA . LEU A 1 115 ? -2.245 -4.859 7.678 1.0 91.07 ? 115 LEU A CA 1 P41068 UNP 115 L ATOM 898 C C . LEU A 1 115 ? -0.902 -4.447 7.076 1.0 91.07 ? 115 LEU A C 1 P41068 UNP 115 L ATOM 899 C CB . LEU A 1 115 ? -3.005 -3.645 8.238 1.0 91.07 ? 115 LEU A CB 1 P41068 UNP 115 L ATOM 900 O O . LEU A 1 115 ? -0.751 -4.468 5.856 1.0 91.07 ? 115 LEU A O 1 P41068 UNP 115 L ATOM 901 C CG . LEU A 1 115 ? -3.380 -2.603 7.171 1.0 91.07 ? 115 LEU A CG 1 P41068 UNP 115 L ATOM 902 C CD1 . LEU A 1 115 ? -4.444 -3.137 6.207 1.0 91.07 ? 115 LEU A CD1 1 P41068 UNP 115 L ATOM 903 C CD2 . LEU A 1 115 ? -3.923 -1.343 7.841 1.0 91.07 ? 115 LEU A CD2 1 P41068 UNP 115 L ATOM 904 N N . MET A 1 116 ? 0.094 -4.128 7.905 1.0 93.09 ? 116 MET A N 1 P41068 UNP 116 M ATOM 905 C CA . MET A 1 116 ? 1.429 -3.763 7.434 1.0 93.09 ? 116 MET A CA 1 P41068 UNP 116 M ATOM 906 C C . MET A 1 116 ? 2.064 -4.903 6.639 1.0 93.09 ? 116 MET A C 1 P41068 UNP 116 M ATOM 907 C CB . MET A 1 116 ? 2.306 -3.363 8.630 1.0 93.09 ? 116 MET A CB 1 P41068 UNP 116 M ATOM 908 O O . MET A 1 116 ? 2.629 -4.673 5.570 1.0 93.09 ? 116 MET A O 1 P41068 UNP 116 M ATOM 909 C CG . MET A 1 116 ? 3.697 -2.872 8.216 1.0 93.09 ? 116 MET A CG 1 P41068 UNP 116 M ATOM 910 S SD . MET A 1 116 ? 3.688 -1.412 7.136 1.0 93.09 ? 116 MET A SD 1 P41068 UNP 116 M ATOM 911 C CE . MET A 1 116 ? 5.463 -1.064 7.074 1.0 93.09 ? 116 MET A CE 1 P41068 UNP 116 M ATOM 912 N N . GLN A 1 117 ? 1.940 -6.145 7.105 1.0 93.82 ? 117 GLN A N 1 P41068 UNP 117 Q ATOM 913 C CA . GLN A 1 117 ? 2.458 -7.308 6.391 1.0 93.82 ? 117 GLN A CA 1 P41068 UNP 117 Q ATOM 914 C C . GLN A 1 117 ? 1.766 -7.504 5.035 1.0 93.82 ? 117 GLN A C 1 P41068 UNP 117 Q ATOM 915 C CB . GLN A 1 117 ? 2.323 -8.536 7.294 1.0 93.82 ? 117 GLN A CB 1 P41068 UNP 117 Q ATOM 916 O O . GLN A 1 117 ? 2.440 -7.707 4.026 1.0 93.82 ? 117 GLN A O 1 P41068 UNP 117 Q ATOM 917 C CG . GLN A 1 117 ? 2.921 -9.787 6.639 1.0 93.82 ? 117 GLN A CG 1 P41068 UNP 117 Q ATOM 918 C CD . GLN A 1 117 ? 2.933 -10.990 7.574 1.0 93.82 ? 117 GLN A CD 1 P41068 UNP 117 Q ATOM 919 N NE2 . GLN A 1 117 ? 3.096 -12.182 7.047 1.0 93.82 ? 117 GLN A NE2 1 P41068 UNP 117 Q ATOM 920 O OE1 . GLN A 1 117 ? 2.829 -10.896 8.785 1.0 93.82 ? 117 GLN A OE1 1 P41068 UNP 117 Q ATOM 921 N N . LEU A 1 118 ? 0.438 -7.401 4.981 1.0 91.16 ? 118 LEU A N 1 P41068 UNP 118 L ATOM 922 C CA . LEU A 1 118 ? -0.317 -7.520 3.733 1.0 91.16 ? 118 LEU A CA 1 P41068 UNP 118 L ATOM 923 C C . LEU A 1 118 ? 0.027 -6.394 2.756 1.0 91.16 ? 118 LEU A C 1 P41068 UNP 118 L ATOM 924 C CB . LEU A 1 118 ? -1.822 -7.524 4.044 1.0 91.16 ? 118 LEU A CB 1 P41068 UNP 118 L ATOM 925 O O . LEU A 1 118 ? 0.318 -6.657 1.591 1.0 91.16 ? 118 LEU A O 1 P41068 UNP 118 L ATOM 926 C CG . LEU A 1 118 ? -2.326 -8.830 4.681 1.0 91.16 ? 118 LEU A CG 1 P41068 UNP 118 L ATOM 927 C CD1 . LEU A 1 118 ? -3.770 -8.640 5.142 1.0 91.16 ? 118 LEU A CD1 1 P41068 UNP 118 L ATOM 928 C CD2 . LEU A 1 118 ? -2.286 -9.999 3.692 1.0 91.16 ? 118 LEU A CD2 1 P41068 UNP 118 L ATOM 929 N N . VAL A 1 119 ? 0.046 -5.146 3.224 1.0 91.60 ? 119 VAL A N 1 P41068 UNP 119 V ATOM 930 C CA . VAL A 1 119 ? 0.358 -3.974 2.397 1.0 91.60 ? 119 VAL A CA 1 P41068 UNP 119 V ATOM 931 C C . VAL A 1 119 ? 1.785 -4.051 1.863 1.0 91.60 ? 119 VAL A C 1 P41068 UNP 119 V ATOM 932 C CB . VAL A 1 119 ? 0.123 -2.672 3.188 1.0 91.60 ? 119 VAL A CB 1 P41068 UNP 119 V ATOM 933 O O . VAL A 1 119 ? 2.000 -3.826 0.673 1.0 91.60 ? 119 VAL A O 1 P41068 UNP 119 V ATOM 934 C CG1 . VAL A 1 119 ? 0.650 -1.431 2.452 1.0 91.60 ? 119 VAL A CG1 1 P41068 UNP 119 V ATOM 935 C CG2 . VAL A 1 119 ? -1.379 -2.453 3.417 1.0 91.60 ? 119 VAL A CG2 1 P41068 UNP 119 V ATOM 936 N N . THR A 1 120 ? 2.760 -4.407 2.700 1.0 91.72 ? 120 THR A N 1 P41068 UNP 120 T ATOM 937 C CA . THR A 1 120 ? 4.160 -4.541 2.269 1.0 91.72 ? 120 THR A CA 1 P41068 UNP 120 T ATOM 938 C C . THR A 1 120 ? 4.358 -5.708 1.305 1.0 91.72 ? 120 THR A C 1 P41068 UNP 120 T ATOM 939 C CB . THR A 1 120 ? 5.134 -4.681 3.445 1.0 91.72 ? 120 THR A CB 1 P41068 UNP 120 T ATOM 940 O O . THR A 1 120 ? 5.067 -5.545 0.314 1.0 91.72 ? 120 THR A O 1 P41068 UNP 120 T ATOM 941 C CG2 . THR A 1 120 ? 5.235 -3.401 4.271 1.0 91.72 ? 120 THR A CG2 1 P41068 UNP 120 T ATOM 942 O OG1 . THR A 1 120 ? 4.754 -5.721 4.304 1.0 91.72 ? 120 THR A OG1 1 P41068 UNP 120 T ATOM 943 N N . ALA A 1 121 ? 3.699 -6.851 1.522 1.0 93.14 ? 121 ALA A N 1 P41068 UNP 121 A ATOM 944 C CA . ALA A 1 121 ? 3.739 -7.986 0.602 1.0 93.14 ? 121 ALA A CA 1 P41068 UNP 121 A ATOM 945 C C . ALA A 1 121 ? 3.106 -7.645 -0.759 1.0 93.14 ? 121 ALA A C 1 P41068 UNP 121 A ATOM 946 C CB . ALA A 1 121 ? 3.041 -9.182 1.262 1.0 93.14 ? 121 ALA A CB 1 P41068 UNP 121 A ATOM 947 O O . ALA A 1 121 ? 3.707 -7.888 -1.810 1.0 93.14 ? 121 ALA A O 1 P41068 UNP 121 A ATOM 948 N N . LEU A 1 122 ? 1.924 -7.021 -0.759 1.0 91.84 ? 122 LEU A N 1 P41068 UNP 122 L ATOM 949 C CA . LEU A 1 122 ? 1.267 -6.543 -1.978 1.0 91.84 ? 122 LEU A CA 1 P41068 UNP 122 L ATOM 950 C C . LEU A 1 122 ? 2.138 -5.515 -2.707 1.0 91.84 ? 122 LEU A C 1 P41068 UNP 122 L ATOM 951 C CB . LEU A 1 122 ? -0.103 -5.936 -1.632 1.0 91.84 ? 122 LEU A CB 1 P41068 UNP 122 L ATOM 952 O O . LEU A 1 122 ? 2.346 -5.619 -3.913 1.0 91.84 ? 122 LEU A O 1 P41068 UNP 122 L ATOM 953 C CG . LEU A 1 122 ? -1.187 -6.962 -1.251 1.0 91.84 ? 122 LEU A CG 1 P41068 UNP 122 L ATOM 954 C CD1 . LEU A 1 122 ? -2.441 -6.212 -0.799 1.0 91.84 ? 122 LEU A CD1 1 P41068 UNP 122 L ATOM 955 C CD2 . LEU A 1 122 ? -1.566 -7.867 -2.426 1.0 91.84 ? 122 LEU A CD2 1 P41068 UNP 122 L ATOM 956 N N . TRP A 1 123 ? 2.722 -4.563 -1.982 1.0 92.52 ? 123 TRP A N 1 P41068 UNP 123 W ATOM 957 C CA . TRP A 1 123 ? 3.629 -3.586 -2.573 1.0 92.52 ? 123 TRP A CA 1 P41068 UNP 123 W ATOM 958 C C . TRP A 1 123 ? 4.876 -4.244 -3.177 1.0 92.52 ? 123 TRP A C 1 P41068 UNP 123 W ATOM 959 C CB . TRP A 1 123 ? 4.004 -2.538 -1.527 1.0 92.52 ? 123 TRP A CB 1 P41068 UNP 123 W ATOM 960 O O . TRP A 1 123 ? 5.235 -3.931 -4.310 1.0 92.52 ? 123 TRP A O 1 P41068 UNP 123 W ATOM 961 C CG . TRP A 1 123 ? 4.950 -1.508 -2.048 1.0 92.52 ? 123 TRP A CG 1 P41068 UNP 123 W ATOM 962 C CD1 . TRP A 1 123 ? 4.603 -0.393 -2.728 1.0 92.52 ? 123 TRP A CD1 1 P41068 UNP 123 W ATOM 963 C CD2 . TRP A 1 123 ? 6.409 -1.520 -2.006 1.0 92.52 ? 123 TRP A CD2 1 P41068 UNP 123 W ATOM 964 C CE2 . TRP A 1 123 ? 6.884 -0.356 -2.678 1.0 92.52 ? 123 TRP A CE2 1 P41068 UNP 123 W ATOM 965 C CE3 . TRP A 1 123 ? 7.379 -2.399 -1.475 1.0 92.52 ? 123 TRP A CE3 1 P41068 UNP 123 W ATOM 966 N NE1 . TRP A 1 123 ? 5.743 0.289 -3.106 1.0 92.52 ? 123 TRP A NE1 1 P41068 UNP 123 W ATOM 967 C CH2 . TRP A 1 123 ? 9.189 -0.959 -2.260 1.0 92.52 ? 123 TRP A CH2 1 P41068 UNP 123 W ATOM 968 C CZ2 . TRP A 1 123 ? 8.249 -0.065 -2.799 1.0 92.52 ? 123 TRP A CZ2 1 P41068 UNP 123 W ATOM 969 C CZ3 . TRP A 1 123 ? 8.754 -2.124 -1.605 1.0 92.52 ? 123 TRP A CZ3 1 P41068 UNP 123 W ATOM 970 N N . ALA A 1 124 ? 5.509 -5.184 -2.470 1.0 92.70 ? 124 ALA A N 1 P41068 UNP 124 A ATOM 971 C CA . ALA A 1 124 ? 6.706 -5.874 -2.945 1.0 92.70 ? 124 ALA A CA 1 P41068 UNP 124 A ATOM 972 C C . ALA A 1 124 ? 6.428 -6.690 -4.217 1.0 92.70 ? 124 ALA A C 1 P41068 UNP 124 A ATOM 973 C CB . ALA A 1 124 ? 7.245 -6.762 -1.818 1.0 92.70 ? 124 ALA A CB 1 P41068 UNP 124 A ATOM 974 O O . ALA A 1 124 ? 7.206 -6.632 -5.170 1.0 92.70 ? 124 ALA A O 1 P41068 UNP 124 A ATOM 975 N N . THR A 1 125 ? 5.301 -7.405 -4.267 1.0 92.60 ? 125 THR A N 1 P41068 UNP 125 T ATOM 976 C CA . THR A 1 125 ? 4.893 -8.151 -5.468 1.0 92.60 ? 125 THR A CA 1 P41068 UNP 125 T ATOM 977 C C . THR A 1 125 ? 4.624 -7.217 -6.648 1.0 92.60 ? 125 THR A C 1 P41068 UNP 125 T ATOM 978 C CB . THR A 1 125 ? 3.677 -9.055 -5.225 1.0 92.60 ? 125 THR A CB 1 P41068 UNP 125 T ATOM 979 O O . THR A 1 125 ? 5.152 -7.451 -7.735 1.0 92.60 ? 125 THR A O 1 P41068 UNP 125 T ATOM 980 C CG2 . THR A 1 125 ? 3.970 -10.188 -4.246 1.0 92.60 ? 125 THR A CG2 1 P41068 UNP 125 T ATOM 981 O OG1 . THR A 1 125 ? 2.583 -8.334 -4.728 1.0 92.60 ? 125 THR A OG1 1 P41068 UNP 125 T ATOM 982 N N . LEU A 1 126 ? 3.897 -6.113 -6.445 1.0 91.95 ? 126 LEU A N 1 P41068 UNP 126 L ATOM 983 C CA . LEU A 1 126 ? 3.663 -5.107 -7.486 1.0 91.95 ? 126 LEU A CA 1 P41068 UNP 126 L ATOM 984 C C . LEU A 1 126 ? 4.970 -4.464 -7.965 1.0 91.95 ? 126 LEU A C 1 P41068 UNP 126 L ATOM 985 C CB . LEU A 1 126 ? 2.694 -4.037 -6.957 1.0 91.95 ? 126 LEU A CB 1 P41068 UNP 126 L ATOM 986 O O . LEU A 1 126 ? 5.184 -4.335 -9.170 1.0 91.95 ? 126 LEU A O 1 P41068 UNP 126 L ATOM 987 C CG . LEU A 1 126 ? 1.241 -4.522 -6.811 1.0 91.95 ? 126 LEU A CG 1 P41068 UNP 126 L ATOM 988 C CD1 . LEU A 1 126 ? 0.446 -3.481 -6.024 1.0 91.95 ? 126 LEU A CD1 1 P41068 UNP 126 L ATOM 989 C CD2 . LEU A 1 126 ? 0.569 -4.723 -8.171 1.0 91.95 ? 126 LEU A CD2 1 P41068 UNP 126 L ATOM 990 N N . ALA A 1 127 ? 5.871 -4.103 -7.050 1.0 90.85 ? 127 ALA A N 1 P41068 UNP 127 A ATOM 991 C CA . ALA A 1 127 ? 7.174 -3.540 -7.387 1.0 90.85 ? 127 ALA A CA 1 P41068 UNP 127 A ATOM 992 C C . ALA A 1 127 ? 8.001 -4.511 -8.245 1.0 90.85 ? 127 ALA A C 1 P41068 UNP 127 A ATOM 993 C CB . ALA A 1 127 ? 7.898 -3.154 -6.092 1.0 90.85 ? 127 ALA A CB 1 P41068 UNP 127 A ATOM 994 O O . ALA A 1 127 ? 8.529 -4.112 -9.285 1.0 90.85 ? 127 ALA A O 1 P41068 UNP 127 A ATOM 995 N N . LEU A 1 128 ? 8.064 -5.793 -7.869 1.0 90.37 ? 128 LEU A N 1 P41068 UNP 128 L ATOM 996 C CA . LEU A 1 128 ? 8.749 -6.823 -8.657 1.0 90.37 ? 128 LEU A CA 1 P41068 UNP 128 L ATOM 997 C C . LEU A 1 128 ? 8.120 -7.003 -10.042 1.0 90.37 ? 128 LEU A C 1 P41068 UNP 128 L ATOM 998 C CB . LEU A 1 128 ? 8.736 -8.156 -7.889 1.0 90.37 ? 128 LEU A CB 1 P41068 UNP 128 L ATOM 999 O O . LEU A 1 128 ? 8.842 -7.067 -11.042 1.0 90.37 ? 128 LEU A O 1 P41068 UNP 128 L ATOM 1000 C CG . LEU A 1 128 ? 9.706 -8.215 -6.697 1.0 90.37 ? 128 LEU A CG 1 P41068 UNP 128 L ATOM 1001 C CD1 . LEU A 1 128 ? 9.475 -9.515 -5.927 1.0 90.37 ? 128 LEU A CD1 1 P41068 UNP 128 L ATOM 1002 C CD2 . LEU A 1 128 ? 11.170 -8.176 -7.145 1.0 90.37 ? 128 LEU A CD2 1 P41068 UNP 128 L ATOM 1003 N N . MET A 1 129 ? 6.789 -7.029 -10.123 1.0 91.14 ? 129 MET A N 1 P41068 UNP 129 M ATOM 1004 C CA . MET A 1 129 ? 6.066 -7.125 -11.392 1.0 91.14 ? 129 MET A CA 1 P41068 UNP 129 M ATOM 1005 C C . MET A 1 129 ? 6.379 -5.936 -12.308 1.0 91.14 ? 129 MET A C 1 P41068 UNP 129 M ATOM 1006 C CB . MET A 1 129 ? 4.556 -7.227 -11.123 1.0 91.14 ? 129 MET A CB 1 P41068 UNP 129 M ATOM 1007 O O . MET A 1 129 ? 6.707 -6.129 -13.480 1.0 91.14 ? 129 MET A O 1 P41068 UNP 129 M ATOM 1008 C CG . MET A 1 129 ? 4.156 -8.596 -10.557 1.0 91.14 ? 129 MET A CG 1 P41068 UNP 129 M ATOM 1009 S SD . MET A 1 129 ? 4.338 -9.998 -11.693 1.0 91.14 ? 129 MET A SD 1 P41068 UNP 129 M ATOM 1010 C CE . MET A 1 129 ? 3.112 -9.566 -12.953 1.0 91.14 ? 129 MET A CE 1 P41068 UNP 129 M ATOM 1011 N N . TYR A 1 130 ? 6.359 -4.705 -11.790 1.0 89.97 ? 130 TYR A N 1 P41068 UNP 130 Y ATOM 1012 C CA . TYR A 1 130 ? 6.629 -3.508 -12.589 1.0 89.97 ? 130 TYR A CA 1 P41068 UNP 130 Y ATOM 1013 C C . TYR A 1 130 ? 8.089 -3.362 -13.011 1.0 89.97 ? 130 TYR A C 1 P41068 UNP 130 Y ATOM 1014 C CB . TYR A 1 130 ? 6.141 -2.256 -11.852 1.0 89.97 ? 130 TYR A CB 1 P41068 UNP 130 Y ATOM 1015 O O . TYR A 1 130 ? 8.348 -2.957 -14.147 1.0 89.97 ? 130 TYR A O 1 P41068 UNP 130 Y ATOM 1016 C CG . TYR A 1 130 ? 4.641 -2.081 -11.940 1.0 89.97 ? 130 TYR A CG 1 P41068 UNP 130 Y ATOM 1017 C CD1 . TYR A 1 130 ? 4.028 -2.012 -13.205 1.0 89.97 ? 130 TYR A CD1 1 P41068 UNP 130 Y ATOM 1018 C CD2 . TYR A 1 130 ? 3.854 -2.018 -10.777 1.0 89.97 ? 130 TYR A CD2 1 P41068 UNP 130 Y ATOM 1019 C CE1 . TYR A 1 130 ? 2.634 -1.906 -13.308 1.0 89.97 ? 130 TYR A CE1 1 P41068 UNP 130 Y ATOM 1020 C CE2 . TYR A 1 130 ? 2.456 -1.906 -10.869 1.0 89.97 ? 130 TYR A CE2 1 P41068 UNP 130 Y ATOM 1021 O OH . TYR A 1 130 ? 0.507 -1.854 -12.270 1.0 89.97 ? 130 TYR A OH 1 P41068 UNP 130 Y ATOM 1022 C CZ . TYR A 1 130 ? 1.850 -1.872 -12.141 1.0 89.97 ? 130 TYR A CZ 1 P41068 UNP 130 Y ATOM 1023 N N . VAL A 1 131 ? 9.044 -3.732 -12.155 1.0 86.23 ? 131 VAL A N 1 P41068 UNP 131 V ATOM 1024 C CA . VAL A 1 131 ? 10.465 -3.792 -12.529 1.0 86.23 ? 131 VAL A CA 1 P41068 UNP 131 V ATOM 1025 C C . VAL A 1 131 ? 10.687 -4.829 -13.631 1.0 86.23 ? 131 VAL A C 1 P41068 UNP 131 V ATOM 1026 C CB . VAL A 1 131 ? 11.338 -4.088 -11.296 1.0 86.23 ? 131 VAL A CB 1 P41068 UNP 131 V ATOM 1027 O O . VAL A 1 131 ? 11.374 -4.536 -14.611 1.0 86.23 ? 131 VAL A O 1 P41068 UNP 131 V ATOM 1028 C CG1 . VAL A 1 131 ? 12.797 -4.395 -11.659 1.0 86.23 ? 131 VAL A CG1 1 P41068 UNP 131 V ATOM 1029 C CG2 . VAL A 1 131 ? 11.359 -2.870 -10.365 1.0 86.23 ? 131 VAL A CG2 1 P41068 UNP 131 V ATOM 1030 N N . SER A 1 132 ? 10.057 -6.001 -13.527 1.0 84.90 ? 132 SER A N 1 P41068 UNP 132 S ATOM 1031 C CA . SER A 1 132 ? 10.142 -7.056 -14.546 1.0 84.90 ? 132 SER A CA 1 P41068 UNP 132 S ATOM 1032 C C . SER A 1 132 ? 9.558 -6.594 -15.885 1.0 84.90 ? 132 SER A C 1 P41068 UNP 132 S ATOM 1033 C CB . SER A 1 132 ? 9.431 -8.326 -14.068 1.0 84.90 ? 132 SER A CB 1 P41068 UNP 132 S ATOM 1034 O O . SER A 1 132 ? 10.200 -6.731 -16.927 1.0 84.90 ? 132 SER A O 1 P41068 UNP 132 S ATOM 1035 O OG . SER A 1 132 ? 9.993 -8.761 -12.848 1.0 84.90 ? 132 SER A OG 1 P41068 UNP 132 S ATOM 1036 N N . LEU A 1 133 ? 8.387 -5.948 -15.869 1.0 83.46 ? 133 LEU A N 1 P41068 UNP 133 L ATOM 1037 C CA . LEU A 1 133 ? 7.782 -5.346 -17.061 1.0 83.46 ? 133 LEU A CA 1 P41068 UNP 133 L ATOM 1038 C C . LEU A 1 133 ? 8.673 -4.255 -17.677 1.0 83.46 ? 133 LEU A C 1 P41068 UNP 133 L ATOM 1039 C CB . LEU A 1 133 ? 6.407 -4.761 -16.687 1.0 83.46 ? 133 LEU A CB 1 P41068 UNP 133 L ATOM 1040 O O . LEU A 1 133 ? 8.810 -4.172 -18.900 1.0 83.46 ? 133 LEU A O 1 P41068 UNP 133 L ATOM 1041 C CG . LEU A 1 133 ? 5.299 -5.808 -16.475 1.0 83.46 ? 133 LEU A CG 1 P41068 UNP 133 L ATOM 1042 C CD1 . LEU A 1 133 ? 4.079 -5.135 -15.843 1.0 83.46 ? 133 LEU A CD1 1 P41068 UNP 133 L ATOM 1043 C CD2 . LEU A 1 133 ? 4.864 -6.438 -17.800 1.0 83.46 ? 133 LEU A CD2 1 P41068 UNP 133 L ATOM 1044 N N . ALA A 1 134 ? 9.310 -3.418 -16.856 1.0 81.70 ? 134 ALA A N 1 P41068 UNP 134 A ATOM 1045 C CA . ALA A 1 134 ? 10.218 -2.378 -17.332 1.0 81.70 ? 134 ALA A CA 1 P41068 UNP 134 A ATOM 1046 C C . ALA A 1 134 ? 11.505 -2.961 -17.947 1.0 81.70 ? 134 ALA A C 1 P41068 UNP 134 A ATOM 1047 C CB . ALA A 1 134 ? 10.508 -1.426 -16.171 1.0 81.70 ? 134 ALA A CB 1 P41068 UNP 134 A ATOM 1048 O O . ALA A 1 134 ? 12.008 -2.424 -18.938 1.0 81.70 ? 134 ALA A O 1 P41068 UNP 134 A ATOM 1049 N N . ALA A 1 135 ? 12.009 -4.068 -17.395 1.0 77.78 ? 135 ALA A N 1 P41068 UNP 135 A ATOM 1050 C CA . ALA A 1 135 ? 13.150 -4.797 -17.938 1.0 77.78 ? 135 ALA A CA 1 P41068 UNP 135 A ATOM 1051 C C . ALA A 1 135 ? 12.824 -5.426 -19.304 1.0 77.78 ? 135 ALA A C 1 P41068 UNP 135 A ATOM 1052 C CB . ALA A 1 135 ? 13.604 -5.840 -16.909 1.0 77.78 ? 135 ALA A CB 1 P41068 UNP 135 A ATOM 1053 O O . ALA A 1 135 ? 13.582 -5.237 -20.254 1.0 77.78 ? 135 ALA A O 1 P41068 UNP 135 A ATOM 1054 N N . ILE A 1 136 ? 11.669 -6.091 -19.428 1.0 77.88 ? 136 ILE A N 1 P41068 UNP 136 I ATOM 1055 C CA . ILE A 1 136 ? 11.227 -6.746 -20.672 1.0 77.88 ? 136 ILE A CA 1 P41068 UNP 136 I ATOM 1056 C C . ILE A 1 136 ? 10.919 -5.719 -21.770 1.0 77.88 ? 136 ILE A C 1 P41068 UNP 136 I ATOM 1057 C CB . ILE A 1 136 ? 10.010 -7.658 -20.388 1.0 77.88 ? 136 ILE A CB 1 P41068 UNP 136 I ATOM 1058 O O . ILE A 1 136 ? 11.304 -5.907 -22.920 1.0 77.88 ? 136 ILE A O 1 P41068 UNP 136 I ATOM 1059 C CG1 . ILE A 1 136 ? 10.412 -8.830 -19.462 1.0 77.88 ? 136 ILE A CG1 1 P41068 UNP 136 I ATOM 1060 C CG2 . ILE A 1 136 ? 9.414 -8.220 -21.695 1.0 77.88 ? 136 ILE A CG2 1 P41068 UNP 136 I ATOM 1061 C CD1 . ILE A 1 136 ? 9.214 -9.558 -18.839 1.0 77.88 ? 136 ILE A CD1 1 P41068 UNP 136 I ATOM 1062 N N . THR A 1 137 ? 10.277 -4.595 -21.433 1.0 77.30 ? 137 THR A N 1 P41068 UNP 137 T ATOM 1063 C CA . THR A 1 137 ? 9.941 -3.541 -22.415 1.0 77.30 ? 137 THR A CA 1 P41068 UNP 137 T ATOM 1064 C C . THR A 1 137 ? 11.147 -2.725 -22.891 1.0 77.30 ? 137 THR A C 1 P41068 UNP 137 T ATOM 1065 C CB . THR A 1 137 ? 8.829 -2.604 -21.911 1.0 77.30 ? 137 THR A CB 1 P41068 UNP 137 T ATOM 1066 O O . THR A 1 137 ? 10.980 -1.770 -23.650 1.0 77.30 ? 137 THR A O 1 P41068 UNP 137 T ATOM 1067 C CG2 . THR A 1 137 ? 7.486 -3.321 -21.784 1.0 77.30 ? 137 THR A CG2 1 P41068 UNP 137 T ATOM 1068 O OG1 . THR A 1 137 ? 9.129 -2.046 -20.652 1.0 77.30 ? 137 THR A OG1 1 P41068 UNP 137 T ATOM 1069 N N . GLY A 1 138 ? 12.365 -3.054 -22.444 1.0 66.66 ? 138 GLY A N 1 P41068 UNP 138 G ATOM 1070 C CA . GLY A 1 138 ? 13.582 -2.342 -22.833 1.0 66.66 ? 138 GLY A CA 1 P41068 UNP 138 G ATOM 1071 C C . GLY A 1 138 ? 13.660 -0.918 -22.282 1.0 66.66 ? 138 GLY A C 1 P41068 UNP 138 G ATOM 1072 O O . GLY A 1 138 ? 14.509 -0.136 -22.706 1.0 66.66 ? 138 GLY A O 1 P41068 UNP 138 G ATOM 1073 N N . LYS A 1 139 ? 12.792 -0.554 -21.328 1.0 63.58 ? 139 LYS A N 1 P41068 UNP 139 K ATOM 1074 C CA . LYS A 1 139 ? 12.714 0.799 -20.761 1.0 63.58 ? 139 LYS A CA 1 P41068 UNP 139 K ATOM 1075 C C . LYS A 1 139 ? 13.774 1.057 -19.696 1.0 63.58 ? 139 LYS A C 1 P41068 UNP 139 K ATOM 1076 C CB . LYS A 1 139 ? 11.291 1.097 -20.251 1.0 63.58 ? 139 LYS A CB 1 P41068 UNP 139 K ATOM 1077 O O . LYS A 1 139 ? 13.598 1.978 -18.913 1.0 63.58 ? 139 LYS A O 1 P41068 UNP 139 K ATOM 1078 C CG . LYS A 1 139 ? 10.298 1.266 -21.404 1.0 63.58 ? 139 LYS A CG 1 P41068 UNP 139 K ATOM 1079 C CD . LYS A 1 139 ? 8.933 1.701 -20.864 1.0 63.58 ? 139 LYS A CD 1 P41068 UNP 139 K ATOM 1080 C CE . LYS A 1 139 ? 7.938 1.827 -22.019 1.0 63.58 ? 139 LYS A CE 1 P41068 UNP 139 K ATOM 1081 N NZ . LYS A 1 139 ? 6.541 1.915 -21.528 1.0 63.58 ? 139 LYS A NZ 1 P41068 UNP 139 K ATOM 1082 N N . TYR A 1 140 ? 14.845 0.278 -19.621 1.0 59.48 ? 140 TYR A N 1 P41068 UNP 140 Y ATOM 1083 C CA . TYR A 1 140 ? 15.912 0.468 -18.643 1.0 59.48 ? 140 TYR A CA 1 P41068 UNP 140 Y ATOM 1084 C C . TYR A 1 140 ? 16.880 1.598 -19.057 1.0 59.48 ? 140 TYR A C 1 P41068 UNP 140 Y ATOM 1085 C CB . TYR A 1 140 ? 16.621 -0.873 -18.413 1.0 59.48 ? 140 TYR A CB 1 P41068 UNP 140 Y ATOM 1086 O O . TYR A 1 140 ? 17.105 1.835 -20.246 1.0 59.48 ? 140 TYR A O 1 P41068 UNP 140 Y ATOM 1087 C CG . TYR A 1 140 ? 17.028 -1.612 -19.678 1.0 59.48 ? 140 TYR A CG 1 P41068 UNP 140 Y ATOM 1088 C CD1 . TYR A 1 140 ? 16.310 -2.739 -20.115 1.0 59.48 ? 140 TYR A CD1 1 P41068 UNP 140 Y ATOM 1089 C CD2 . TYR A 1 140 ? 18.108 -1.159 -20.448 1.0 59.48 ? 140 TYR A CD2 1 P41068 UNP 140 Y ATOM 1090 C CE1 . TYR A 1 140 ? 16.722 -3.445 -21.262 1.0 59.48 ? 140 TYR A CE1 1 P41068 UNP 140 Y ATOM 1091 C CE2 . TYR A 1 140 ? 18.529 -1.871 -21.589 1.0 59.48 ? 140 TYR A CE2 1 P41068 UNP 140 Y ATOM 1092 O OH . TYR A 1 140 ? 18.275 -3.691 -23.090 1.0 59.48 ? 140 TYR A OH 1 P41068 UNP 140 Y ATOM 1093 C CZ . TYR A 1 140 ? 17.849 -3.024 -21.988 1.0 59.48 ? 140 TYR A CZ 1 P41068 UNP 140 Y ATOM 1094 N N . PRO A 1 141 ? 17.526 2.290 -18.103 1.0 54.47 ? 141 PRO A N 1 P41068 UNP 141 P ATOM 1095 C CA . PRO A 1 141 ? 18.535 3.304 -18.393 1.0 54.47 ? 141 PRO A CA 1 P41068 UNP 141 P ATOM 1096 C C . PRO A 1 141 ? 19.877 2.644 -18.756 1.0 54.47 ? 141 PRO A C 1 P41068 UNP 141 P ATOM 1097 C CB . PRO A 1 141 ? 18.578 4.176 -17.131 1.0 54.47 ? 141 PRO A CB 1 P41068 UNP 141 P ATOM 1098 O O . PRO A 1 141 ? 20.847 2.697 -17.999 1.0 54.47 ? 141 PRO A O 1 P41068 UNP 141 P ATOM 1099 C CG . PRO A 1 141 ? 18.253 3.178 -16.019 1.0 54.47 ? 141 PRO A CG 1 P41068 UNP 141 P ATOM 1100 C CD . PRO A 1 141 ? 17.288 2.197 -16.673 1.0 54.47 ? 141 PRO A CD 1 P41068 UNP 141 P ATOM 1101 N N . VAL A 1 142 ? 19.972 2.000 -19.920 1.0 54.94 ? 142 VAL A N 1 P41068 UNP 142 V ATOM 1102 C CA . VAL A 1 142 ? 21.254 1.497 -20.446 1.0 54.94 ? 142 VAL A CA 1 P41068 UNP 142 V ATOM 1103 C C . VAL A 1 142 ? 21.719 2.364 -21.604 1.0 54.94 ? 142 VAL A C 1 P41068 UNP 142 V ATOM 1104 C CB . VAL A 1 142 ? 21.203 0.009 -20.803 1.0 54.94 ? 142 VAL A CB 1 P41068 UNP 142 V ATOM 1105 O O . VAL A 1 142 ? 20.930 2.974 -22.320 1.0 54.94 ? 142 VAL A O 1 P41068 UNP 142 V ATOM 1106 C CG1 . VAL A 1 142 ? 22.431 -0.566 -21.524 1.0 54.94 ? 142 VAL A CG1 1 P41068 UNP 142 V ATOM 1107 C CG2 . VAL A 1 142 ? 21.034 -0.848 -19.536 1.0 54.94 ? 142 VAL A CG2 1 P41068 UNP 142 V ATOM 1108 N N . ARG A 1 143 ? 23.056 2.422 -21.690 1.0 47.27 ? 143 ARG A N 1 P41068 UNP 143 R ATOM 1109 C CA . ARG A 1 143 ? 23.926 3.016 -22.713 1.0 47.27 ? 143 ARG A CA 1 P41068 UNP 143 R ATOM 1110 C C . ARG A 1 143 ? 23.180 3.263 -24.027 1.0 47.27 ? 143 ARG A C 1 P41068 UNP 143 R ATOM 1111 C CB . ARG A 1 143 ? 25.076 2.026 -23.000 1.0 47.27 ? 143 ARG A CB 1 P41068 UNP 143 R ATOM 1112 O O . ARG A 1 143 ? 22.580 2.303 -24.505 1.0 47.27 ? 143 ARG A O 1 P41068 UNP 143 R ATOM 1113 C CG . ARG A 1 143 ? 25.985 1.757 -21.790 1.0 47.27 ? 143 ARG A CG 1 P41068 UNP 143 R ATOM 1114 C CD . ARG A 1 143 ? 27.041 0.693 -22.122 1.0 47.27 ? 143 ARG A CD 1 P41068 UNP 143 R ATOM 1115 N NE . ARG A 1 143 ? 27.932 0.429 -20.970 1.0 47.27 ? 143 ARG A NE 1 P41068 UNP 143 R ATOM 1116 N NH1 . ARG A 1 143 ? 29.334 -1.082 -21.989 1.0 47.27 ? 143 ARG A NH1 1 P41068 UNP 143 R ATOM 1117 N NH2 . ARG A 1 143 ? 29.688 -0.536 -19.863 1.0 47.27 ? 143 ARG A NH2 1 P41068 UNP 143 R ATOM 1118 C CZ . ARG A 1 143 ? 28.975 -0.389 -20.946 1.0 47.27 ? 143 ARG A CZ 1 P41068 UNP 143 R ATOM 1119 N N . PRO A 1 144 ? 23.278 4.459 -24.649 1.0 45.06 ? 144 PRO A N 1 P41068 UNP 144 P ATOM 1120 C CA . PRO A 1 144 ? 22.798 4.617 -26.014 1.0 45.06 ? 144 PRO A CA 1 P41068 UNP 144 P ATOM 1121 C C . PRO A 1 144 ? 23.425 3.486 -26.828 1.0 45.06 ? 144 PRO A C 1 P41068 UNP 144 P ATOM 1122 C CB . PRO A 1 144 ? 23.236 6.014 -26.473 1.0 45.06 ? 144 PRO A CB 1 P41068 UNP 144 P ATOM 1123 O O . PRO A 1 144 ? 24.653 3.398 -26.946 1.0 45.06 ? 144 PRO A O 1 P41068 UNP 144 P ATOM 1124 C CG . PRO A 1 144 ? 24.429 6.335 -25.575 1.0 45.06 ? 144 PRO A CG 1 P41068 UNP 144 P ATOM 1125 C CD . PRO A 1 144 ? 24.112 5.593 -24.276 1.0 45.06 ? 144 PRO A CD 1 P41068 UNP 144 P ATOM 1126 N N . GLY A 1 145 ? 22.584 2.546 -27.270 1.0 43.75 ? 145 GLY A N 1 P41068 UNP 145 G ATOM 1127 C CA . GLY A 1 145 ? 22.996 1.506 -28.198 1.0 43.75 ? 145 GLY A CA 1 P41068 UNP 145 G ATOM 1128 C C . GLY A 1 145 ? 23.692 2.205 -29.353 1.0 43.75 ? 145 GLY A C 1 P41068 UNP 145 G ATOM 1129 O O . GLY A 1 145 ? 23.275 3.308 -29.699 1.0 43.75 ? 145 GLY A O 1 P41068 UNP 145 G ATOM 1130 N N . LYS A 1 146 ? 24.794 1.614 -29.843 1.0 37.83 ? 146 LYS A N 1 P41068 UNP 146 K ATOM 1131 C CA . LYS A 1 146 ? 25.631 2.097 -30.959 1.0 37.83 ? 146 LYS A CA 1 P41068 UNP 146 K ATOM 1132 C C . LYS A 1 146 ? 24.977 3.287 -31.672 1.0 37.83 ? 146 LYS A C 1 P41068 UNP 146 K ATOM 1133 C CB . LYS A 1 146 ? 25.804 0.956 -31.983 1.0 37.83 ? 146 LYS A CB 1 P41068 UNP 146 K ATOM 1134 O O . LYS A 1 146 ? 24.066 3.065 -32.467 1.0 37.83 ? 146 LYS A O 1 P41068 UNP 146 K ATOM 1135 C CG . LYS A 1 146 ? 26.649 -0.236 -31.510 1.0 37.83 ? 146 LYS A CG 1 P41068 UNP 146 K ATOM 1136 C CD . LYS A 1 146 ? 26.712 -1.297 -32.624 1.0 37.83 ? 146 LYS A CD 1 P41068 UNP 146 K ATOM 1137 C CE . LYS A 1 146 ? 27.560 -2.510 -32.216 1.0 37.83 ? 146 LYS A CE 1 P41068 UNP 146 K ATOM 1138 N NZ . LYS A 1 146 ? 27.601 -3.546 -33.284 1.0 37.83 ? 146 LYS A NZ 1 P41068 UNP 146 K ATOM 1139 N N . MET A 1 147 ? 25.380 4.523 -31.356 1.0 40.82 ? 147 MET A N 1 P41068 UNP 147 M ATOM 1140 C CA . MET A 1 147 ? 24.925 5.678 -32.131 1.0 40.82 ? 147 MET A CA 1 P41068 UNP 147 M ATOM 1141 C C . MET A 1 147 ? 25.225 5.359 -33.598 1.0 40.82 ? 147 MET A C 1 P41068 UNP 147 M ATOM 1142 C CB . MET A 1 147 ? 25.645 6.971 -31.697 1.0 40.82 ? 147 MET A CB 1 P41068 UNP 147 M ATOM 1143 O O . MET A 1 147 ? 26.392 5.256 -33.980 1.0 40.82 ? 147 MET A O 1 P41068 UNP 147 M ATOM 1144 C CG . MET A 1 147 ? 24.923 7.728 -30.576 1.0 40.82 ? 147 MET A CG 1 P41068 UNP 147 M ATOM 1145 S SD . MET A 1 147 ? 25.825 9.208 -30.036 1.0 40.82 ? 147 MET A SD 1 P41068 UNP 147 M ATOM 1146 C CE . MET A 1 147 ? 24.505 10.140 -29.211 1.0 40.82 ? 147 MET A CE 1 P41068 UNP 147 M ATOM 1147 N N . LYS A 1 148 ? 24.183 5.125 -34.407 1.0 35.96 ? 148 LYS A N 1 P41068 UNP 148 K ATOM 1148 C CA . LYS A 1 148 ? 24.325 5.162 -35.860 1.0 35.96 ? 148 LYS A CA 1 P41068 UNP 148 K ATOM 1149 C C . LYS A 1 148 ? 24.751 6.592 -36.153 1.0 35.96 ? 148 LYS A C 1 P41068 UNP 148 K ATOM 1150 C CB . LYS A 1 148 ? 23.010 4.796 -36.577 1.0 35.96 ? 148 LYS A CB 1 P41068 UNP 148 K ATOM 1151 O O . LYS A 1 148 ? 23.993 7.518 -35.884 1.0 35.96 ? 148 LYS A O 1 P41068 UNP 148 K ATOM 1152 C CG . LYS A 1 148 ? 22.832 3.281 -36.783 1.0 35.96 ? 148 LYS A CG 1 P41068 UNP 148 K ATOM 1153 C CD . LYS A 1 148 ? 21.519 2.978 -37.527 1.0 35.96 ? 148 LYS A CD 1 P41068 UNP 148 K ATOM 1154 C CE . LYS A 1 148 ? 21.368 1.480 -37.837 1.0 35.96 ? 148 LYS A CE 1 P41068 UNP 148 K ATOM 1155 N NZ . LYS A 1 148 ? 20.090 1.187 -38.542 1.0 35.96 ? 148 LYS A NZ 1 P41068 UNP 148 K ATOM 1156 N N . CYS A 1 149 ? 25.987 6.773 -36.602 1.0 38.72 ? 149 CYS A N 1 P41068 UNP 149 C ATOM 1157 C CA . CYS A 1 149 ? 26.443 8.067 -37.081 1.0 38.72 ? 149 CYS A CA 1 P41068 UNP 149 C ATOM 1158 C C . CYS A 1 149 ? 25.542 8.435 -38.260 1.0 38.72 ? 149 CYS A C 1 P41068 UNP 149 C ATOM 1159 C CB . CYS A 1 149 ? 27.920 7.966 -37.484 1.0 38.72 ? 149 CYS A CB 1 P41068 UNP 149 C ATOM 1160 O O . CYS A 1 149 ? 25.596 7.788 -39.305 1.0 38.72 ? 149 CYS A O 1 P41068 UNP 149 C ATOM 1161 S SG . CYS A 1 149 ? 28.935 7.619 -36.019 1.0 38.72 ? 149 CYS A SG 1 P41068 UNP 149 C ATOM 1162 N N . ILE A 1 150 ? 24.658 9.407 -38.066 1.0 36.78 ? 150 ILE A N 1 P41068 UNP 150 I ATOM 1163 C CA . ILE A 1 150 ? 23.921 10.008 -39.170 1.0 36.78 ? 150 ILE A CA 1 P41068 UNP 150 I ATOM 1164 C C . ILE A 1 150 ? 24.945 10.878 -39.898 1.0 36.78 ? 150 ILE A C 1 P41068 UNP 150 I ATOM 1165 C CB . ILE A 1 150 ? 22.684 10.778 -38.653 1.0 36.78 ? 150 ILE A CB 1 P41068 UNP 150 I ATOM 1166 O O . ILE A 1 150 ? 25.587 11.721 -39.269 1.0 36.78 ? 150 ILE A O 1 P41068 UNP 150 I ATOM 1167 C CG1 . ILE A 1 150 ? 21.718 9.801 -37.934 1.0 36.78 ? 150 ILE A CG1 1 P41068 UNP 150 I ATOM 1168 C CG2 . ILE A 1 150 ? 21.976 11.491 -39.818 1.0 36.78 ? 150 ILE A CG2 1 P41068 UNP 150 I ATOM 1169 C CD1 . ILE A 1 150 ? 20.515 10.472 -37.259 1.0 36.78 ? 150 ILE A CD1 1 P41068 UNP 150 I ATOM 1170 N N . ARG A 1 151 ? 25.157 10.631 -41.197 1.0 34.93 ? 151 ARG A N 1 P41068 UNP 151 R ATOM 1171 C CA . ARG A 1 151 ? 25.954 11.527 -42.042 1.0 34.93 ? 151 ARG A CA 1 P41068 UNP 151 R ATOM 1172 C C . ARG A 1 151 ? 25.261 12.885 -42.037 1.0 34.93 ? 151 ARG A C 1 P41068 UNP 151 R ATOM 1173 C CB . ARG A 1 151 ? 26.057 11.024 -43.495 1.0 34.93 ? 151 ARG A CB 1 P41068 UNP 151 R ATOM 1174 O O . ARG A 1 151 ? 24.199 13.030 -42.632 1.0 34.93 ? 151 ARG A O 1 P41068 UNP 151 R ATOM 1175 C CG . ARG A 1 151 ? 27.101 9.927 -43.736 1.0 34.93 ? 151 ARG A CG 1 P41068 UNP 151 R ATOM 1176 C CD . ARG A 1 151 ? 27.225 9.677 -45.248 1.0 34.93 ? 151 ARG A CD 1 P41068 UNP 151 R ATOM 1177 N NE . ARG A 1 151 ? 28.030 8.475 -45.553 1.0 34.93 ? 151 ARG A NE 1 P41068 UNP 151 R ATOM 1178 N NH1 . ARG A 1 151 ? 29.235 9.300 -47.341 1.0 34.93 ? 151 ARG A NH1 1 P41068 UNP 151 R ATOM 1179 N NH2 . ARG A 1 151 ? 29.526 7.194 -46.701 1.0 34.93 ? 151 ARG A NH2 1 P41068 UNP 151 R ATOM 1180 C CZ . ARG A 1 151 ? 28.918 8.334 -46.527 1.0 34.93 ? 151 ARG A CZ 1 P41068 UNP 151 R ATOM 1181 N N . VAL A 1 152 ? 25.853 13.859 -41.362 1.0 38.11 ? 152 VAL A N 1 P41068 UNP 152 V ATOM 1182 C CA . VAL A 1 152 ? 25.490 15.258 -41.552 1.0 38.11 ? 152 VAL A CA 1 P41068 UNP 152 V ATOM 1183 C C . VAL A 1 152 ? 26.159 15.682 -42.855 1.0 38.11 ? 152 VAL A C 1 P41068 UNP 152 V ATOM 1184 C CB . VAL A 1 152 ? 25.898 16.105 -40.334 1.0 38.11 ? 152 VAL A CB 1 P41068 UNP 152 V ATOM 1185 O O . VAL A 1 152 ? 27.377 15.815 -42.925 1.0 38.11 ? 152 VAL A O 1 P41068 UNP 152 V ATOM 1186 C CG1 . VAL A 1 152 ? 25.577 17.579 -40.560 1.0 38.11 ? 152 VAL A CG1 1 P41068 UNP 152 V ATOM 1187 C CG2 . VAL A 1 152 ? 25.144 15.638 -39.080 1.0 38.11 ? 152 VAL A CG2 1 P41068 UNP 152 V ATOM 1188 N N . VAL A 1 153 ? 25.364 15.775 -43.918 1.0 36.07 ? 153 VAL A N 1 P41068 UNP 153 V ATOM 1189 C CA . VAL A 1 153 ? 25.777 16.388 -45.182 1.0 36.07 ? 153 VAL A CA 1 P41068 UNP 153 V ATOM 1190 C C . VAL A 1 153 ? 25.627 17.890 -44.980 1.0 36.07 ? 153 VAL A C 1 P41068 UNP 153 V ATOM 1191 C CB . VAL A 1 153 ? 24.924 15.878 -46.367 1.0 36.07 ? 153 VAL A CB 1 P41068 UNP 153 V ATOM 1192 O O . VAL A 1 153 ? 24.557 18.437 -45.211 1.0 36.07 ? 153 VAL A O 1 P41068 UNP 153 V ATOM 1193 C CG1 . VAL A 1 153 ? 25.394 16.481 -47.698 1.0 36.07 ? 153 VAL A CG1 1 P41068 UNP 153 V ATOM 1194 C CG2 . VAL A 1 153 ? 24.993 14.349 -46.493 1.0 36.07 ? 153 VAL A CG2 1 P41068 UNP 153 V ATOM 1195 N N . THR A 1 154 ? 26.651 18.563 -44.469 1.0 42.22 ? 154 THR A N 1 P41068 UNP 154 T ATOM 1196 C CA . THR A 1 154 ? 26.692 20.030 -44.511 1.0 42.22 ? 154 THR A CA 1 P41068 UNP 154 T ATOM 1197 C C . THR A 1 154 ? 27.653 20.416 -45.615 1.0 42.22 ? 154 THR A C 1 P41068 UNP 154 T ATOM 1198 C CB . THR A 1 154 ? 27.038 20.669 -43.161 1.0 42.22 ? 154 THR A CB 1 P41068 UNP 154 T ATOM 1199 O O . THR A 1 154 ? 28.866 20.342 -45.444 1.0 42.22 ? 154 THR A O 1 P41068 UNP 154 T ATOM 1200 C CG2 . THR A 1 154 ? 25.832 20.604 -42.219 1.0 42.22 ? 154 THR A CG2 1 P41068 UNP 154 T ATOM 1201 O OG1 . THR A 1 154 ? 28.134 20.017 -42.565 1.0 42.22 ? 154 THR A OG1 1 P41068 UNP 154 T ATOM 1202 N N . ALA A 1 155 ? 27.080 20.782 -46.760 1.0 43.97 ? 155 ALA A N 1 P41068 UNP 155 A ATOM 1203 C CA . ALA A 1 155 ? 27.746 21.377 -47.916 1.0 43.97 ? 155 ALA A CA 1 P41068 UNP 155 A ATOM 1204 C C . ALA A 1 155 ? 28.227 22.815 -47.632 1.0 43.97 ? 155 ALA A C 1 P41068 UNP 155 A ATOM 1205 C CB . ALA A 1 155 ? 26.757 21.307 -49.091 1.0 43.97 ? 155 ALA A CB 1 P41068 UNP 155 A ATOM 1206 O O . ALA A 1 155 ? 28.168 23.674 -48.502 1.0 43.97 ? 155 ALA A O 1 P41068 UNP 155 A ATOM 1207 N N . ASP A 1 156 ? 28.651 23.083 -46.399 1.0 41.55 ? 156 ASP A N 1 P41068 UNP 156 D ATOM 1208 C CA . ASP A 1 156 ? 28.978 24.419 -45.936 1.0 41.55 ? 156 ASP A CA 1 P41068 UNP 156 D ATOM 1209 C C . ASP A 1 156 ? 30.485 24.507 -45.673 1.0 41.55 ? 156 ASP A C 1 P41068 UNP 156 D ATOM 1210 C CB . ASP A 1 156 ? 28.091 24.780 -44.737 1.0 41.55 ? 156 ASP A CB 1 P41068 UNP 156 D ATOM 1211 O O . ASP A 1 156 ? 31.025 23.889 -44.749 1.0 41.55 ? 156 ASP A O 1 P41068 UNP 156 D ATOM 1212 C CG . ASP A 1 156 ? 28.024 26.293 -44.554 1.0 41.55 ? 156 ASP A CG 1 P41068 UNP 156 D ATOM 1213 O OD1 . ASP A 1 156 ? 28.974 26.948 -45.029 1.0 41.55 ? 156 ASP A OD1 1 P41068 UNP 156 D ATOM 1214 O OD2 . ASP A 1 156 ? 27.042 26.757 -43.936 1.0 41.55 ? 156 ASP A OD2 1 P41068 UNP 156 D ATOM 1215 N N . GLU A 1 157 ? 31.171 25.225 -46.558 1.0 47.57 ? 157 GLU A N 1 P41068 UNP 157 E ATOM 1216 C CA . GLU A 1 157 ? 32.623 25.412 -46.578 1.0 47.57 ? 157 GLU A CA 1 P41068 UNP 157 E ATOM 1217 C C . GLU A 1 157 ? 33.141 26.037 -45.270 1.0 47.57 ? 157 GLU A C 1 P41068 UNP 157 E ATOM 1218 C CB . GLU A 1 157 ? 32.942 26.259 -47.823 1.0 47.57 ? 157 GLU A CB 1 P41068 UNP 157 E ATOM 1219 O O . GLU A 1 157 ? 34.268 25.764 -44.851 1.0 47.57 ? 157 GLU A O 1 P41068 UNP 157 E ATOM 1220 C CG . GLU A 1 157 ? 34.421 26.239 -48.227 1.0 47.57 ? 157 GLU A CG 1 P41068 UNP 157 E ATOM 1221 C CD . GLU A 1 157 ? 34.681 26.861 -49.612 1.0 47.57 ? 157 GLU A CD 1 P41068 UNP 157 E ATOM 1222 O OE1 . GLU A 1 157 ? 35.813 26.650 -50.107 1.0 47.57 ? 157 GLU A OE1 1 P41068 UNP 157 E ATOM 1223 O OE2 . GLU A 1 157 ? 33.756 27.479 -50.185 1.0 47.57 ? 157 GLU A OE2 1 P41068 UNP 157 E ATOM 1224 N N . HIS A 1 158 ? 32.276 26.757 -44.544 1.0 41.01 ? 158 HIS A N 1 P41068 UNP 158 H ATOM 1225 C CA . HIS A 1 158 ? 32.587 27.385 -43.259 1.0 41.01 ? 158 HIS A CA 1 P41068 UNP 158 H ATOM 1226 C C . HIS A 1 158 ? 32.910 26.387 -42.133 1.0 41.01 ? 158 HIS A C 1 P41068 UNP 158 H ATOM 1227 C CB . HIS A 1 158 ? 31.408 28.292 -42.871 1.0 41.01 ? 158 HIS A CB 1 P41068 UNP 158 H ATOM 1228 O O . HIS A 1 158 ? 33.502 26.765 -41.123 1.0 41.01 ? 158 HIS A O 1 P41068 UNP 158 H ATOM 1229 C CG . HIS A 1 158 ? 31.065 29.317 -43.927 1.0 41.01 ? 158 HIS A CG 1 P41068 UNP 158 H ATOM 1230 C CD2 . HIS A 1 158 ? 29.827 29.581 -44.453 1.0 41.01 ? 158 HIS A CD2 1 P41068 UNP 158 H ATOM 1231 N ND1 . HIS A 1 158 ? 31.954 30.150 -44.568 1.0 41.01 ? 158 HIS A ND1 1 P41068 UNP 158 H ATOM 1232 C CE1 . HIS A 1 158 ? 31.272 30.869 -45.475 1.0 41.01 ? 158 HIS A CE1 1 P41068 UNP 158 H ATOM 1233 N NE2 . HIS A 1 158 ? 29.969 30.568 -45.435 1.0 41.01 ? 158 HIS A NE2 1 P41068 UNP 158 H ATOM 1234 N N . LEU A 1 159 ? 32.575 25.099 -42.282 1.0 41.89 ? 159 LEU A N 1 P41068 UNP 159 L ATOM 1235 C CA . LEU A 1 159 ? 32.882 24.095 -41.257 1.0 41.89 ? 159 LEU A CA 1 P41068 UNP 159 L ATOM 1236 C C . LEU A 1 159 ? 34.324 23.561 -41.344 1.0 41.89 ? 159 LEU A C 1 P41068 UNP 159 L ATOM 1237 C CB . LEU A 1 159 ? 31.826 22.974 -41.305 1.0 41.89 ? 159 LEU A CB 1 P41068 UNP 159 L ATOM 1238 O O . LEU A 1 159 ? 34.783 22.896 -40.418 1.0 41.89 ? 159 LEU A O 1 P41068 UNP 159 L ATOM 1239 C CG . LEU A 1 159 ? 31.487 22.427 -39.907 1.0 41.89 ? 159 LEU A CG 1 P41068 UNP 159 L ATOM 1240 C CD1 . LEU A 1 159 ? 30.579 23.380 -39.123 1.0 41.89 ? 159 LEU A CD1 1 P41068 UNP 159 L ATOM 1241 C CD2 . LEU A 1 159 ? 30.761 21.085 -40.023 1.0 41.89 ? 159 LEU A CD2 1 P41068 UNP 159 L ATOM 1242 N N . LYS A 1 160 ? 35.053 23.834 -42.434 1.0 41.05 ? 160 LYS A N 1 P41068 UNP 160 K ATOM 1243 C CA . LYS A 1 160 ? 36.407 23.298 -42.666 1.0 41.05 ? 160 LYS A CA 1 P41068 UNP 160 K ATOM 1244 C C . LYS A 1 160 ? 37.457 23.940 -41.751 1.0 41.05 ? 160 LYS A C 1 P41068 UNP 160 K ATOM 1245 C CB . LYS A 1 160 ? 36.750 23.470 -44.156 1.0 41.05 ? 160 LYS A CB 1 P41068 UNP 160 K ATOM 1246 O O . LYS A 1 160 ? 38.346 23.239 -41.272 1.0 41.05 ? 160 LYS A O 1 P41068 UNP 160 K ATOM 1247 C CG . LYS A 1 160 ? 37.498 22.268 -44.750 1.0 41.05 ? 160 LYS A CG 1 P41068 UNP 160 K ATOM 1248 C CD . LYS A 1 160 ? 37.742 22.541 -46.240 1.0 41.05 ? 160 LYS A CD 1 P41068 UNP 160 K ATOM 1249 C CE . LYS A 1 160 ? 38.315 21.332 -46.982 1.0 41.05 ? 160 LYS A CE 1 P41068 UNP 160 K ATOM 1250 N NZ . LYS A 1 160 ? 38.558 21.689 -48.403 1.0 41.05 ? 160 LYS A NZ 1 P41068 UNP 160 K ATOM 1251 N N . GLU A 1 161 ? 37.314 25.233 -41.465 1.0 40.53 ? 161 GLU A N 1 P41068 UNP 161 E ATOM 1252 C CA . GLU A 1 161 ? 38.271 25.994 -40.647 1.0 40.53 ? 161 GLU A CA 1 P41068 UNP 161 E ATOM 1253 C C . GLU A 1 161 ? 38.196 25.632 -39.158 1.0 40.53 ? 161 GLU A C 1 P41068 UNP 161 E ATOM 1254 C CB . GLU A 1 161 ? 38.061 27.501 -40.857 1.0 40.53 ? 161 GLU A CB 1 P41068 UNP 161 E ATOM 1255 O O . GLU A 1 161 ? 39.222 25.567 -38.485 1.0 40.53 ? 161 GLU A O 1 P41068 UNP 161 E ATOM 1256 C CG . GLU A 1 161 ? 38.432 27.923 -42.289 1.0 40.53 ? 161 GLU A CG 1 P41068 UNP 161 E ATOM 1257 C CD . GLU A 1 161 ? 38.433 29.446 -42.496 1.0 40.53 ? 161 GLU A CD 1 P41068 UNP 161 E ATOM 1258 O OE1 . GLU A 1 161 ? 39.042 29.875 -43.501 1.0 40.53 ? 161 GLU A OE1 1 P41068 UNP 161 E ATOM 1259 O OE2 . GLU A 1 161 ? 37.822 30.160 -41.670 1.0 40.53 ? 161 GLU A OE2 1 P41068 UNP 161 E ATOM 1260 N N . VAL A 1 162 ? 37.010 25.264 -38.654 1.0 37.29 ? 162 VAL A N 1 P41068 UNP 162 V ATOM 1261 C CA . VAL A 1 162 ? 36.836 24.859 -37.246 1.0 37.29 ? 162 VAL A CA 1 P41068 UNP 162 V ATOM 1262 C C . VAL A 1 162 ? 37.593 23.559 -36.928 1.0 37.29 ? 162 VAL A C 1 P41068 UNP 162 V ATOM 1263 C CB . VAL A 1 162 ? 35.337 24.756 -36.889 1.0 37.29 ? 162 VAL A CB 1 P41068 UNP 162 V ATOM 1264 O O . VAL A 1 162 ? 37.986 23.338 -35.786 1.0 37.29 ? 162 VAL A O 1 P41068 UNP 162 V ATOM 1265 C CG1 . VAL A 1 162 ? 35.095 24.388 -35.417 1.0 37.29 ? 162 VAL A CG1 1 P41068 UNP 162 V ATOM 1266 C CG2 . VAL A 1 162 ? 34.615 26.091 -37.138 1.0 37.29 ? 162 VAL A CG2 1 P41068 UNP 162 V ATOM 1267 N N . TYR A 1 163 ? 37.858 22.702 -37.921 1.0 40.19 ? 163 TYR A N 1 P41068 UNP 163 Y ATOM 1268 C CA . TYR A 1 163 ? 38.511 21.407 -37.693 1.0 40.19 ? 163 TYR A CA 1 P41068 UNP 163 Y ATOM 1269 C C . TYR A 1 163 ? 40.021 21.390 -37.939 1.0 40.19 ? 163 TYR A C 1 P41068 UNP 163 Y ATOM 1270 C CB . TYR A 1 163 ? 37.803 20.318 -38.505 1.0 40.19 ? 163 TYR A CB 1 P41068 UNP 163 Y ATOM 1271 O O . TYR A 1 163 ? 40.691 20.476 -37.450 1.0 40.19 ? 163 TYR A O 1 P41068 UNP 163 Y ATOM 1272 C CG . TYR A 1 163 ? 36.427 19.978 -37.969 1.0 40.19 ? 163 TYR A CG 1 P41068 UNP 163 Y ATOM 1273 C CD1 . TYR A 1 163 ? 36.294 19.380 -36.701 1.0 40.19 ? 163 TYR A CD1 1 P41068 UNP 163 Y ATOM 1274 C CD2 . TYR A 1 163 ? 35.281 20.272 -38.726 1.0 40.19 ? 163 TYR A CD2 1 P41068 UNP 163 Y ATOM 1275 C CE1 . TYR A 1 163 ? 35.017 19.099 -36.181 1.0 40.19 ? 163 TYR A CE1 1 P41068 UNP 163 Y ATOM 1276 C CE2 . TYR A 1 163 ? 34.003 19.989 -38.214 1.0 40.19 ? 163 TYR A CE2 1 P41068 UNP 163 Y ATOM 1277 O OH . TYR A 1 163 ? 32.632 19.156 -36.433 1.0 40.19 ? 163 TYR A OH 1 P41068 UNP 163 Y ATOM 1278 C CZ . TYR A 1 163 ? 33.867 19.413 -36.938 1.0 40.19 ? 163 TYR A CZ 1 P41068 UNP 163 Y ATOM 1279 N N . THR A 1 164 ? 40.584 22.366 -38.656 1.0 35.26 ? 164 THR A N 1 P41068 UNP 164 T ATOM 1280 C CA . THR A 1 164 ? 42.044 22.453 -38.828 1.0 35.26 ? 164 THR A CA 1 P41068 UNP 164 T ATOM 1281 C C . THR A 1 164 ? 42.758 22.858 -37.541 1.0 35.26 ? 164 THR A C 1 P41068 UNP 164 T ATOM 1282 C CB . THR A 1 164 ? 42.435 23.384 -39.986 1.0 35.26 ? 164 THR A CB 1 P41068 UNP 164 T ATOM 1283 O O . THR A 1 164 ? 43.887 22.426 -37.319 1.0 35.26 ? 164 THR A O 1 P41068 UNP 164 T ATOM 1284 C CG2 . THR A 1 164 ? 42.261 22.658 -41.322 1.0 35.26 ? 164 THR A CG2 1 P41068 UNP 164 T ATOM 1285 O OG1 . THR A 1 164 ? 41.616 24.525 -40.068 1.0 35.26 ? 164 THR A OG1 1 P41068 UNP 164 T ATOM 1286 N N . GLU A 1 165 ? 42.095 23.603 -36.655 1.0 34.78 ? 165 GLU A N 1 P41068 UNP 165 E ATOM 1287 C CA . GLU A 1 165 ? 42.699 24.059 -35.397 1.0 34.78 ? 165 GLU A CA 1 P41068 UNP 165 E ATOM 1288 C C . GLU A 1 165 ? 42.728 22.962 -34.311 1.0 34.78 ? 165 GLU A C 1 P41068 UNP 165 E ATOM 1289 C CB . GLU A 1 165 ? 41.989 25.354 -34.965 1.0 34.78 ? 165 GLU A CB 1 P41068 UNP 165 E ATOM 1290 O O . GLU A 1 165 ? 43.648 22.899 -33.491 1.0 34.78 ? 165 GLU A O 1 P41068 UNP 165 E ATOM 1291 C CG . GLU A 1 165 ? 42.943 26.293 -34.205 1.0 34.78 ? 165 GLU A CG 1 P41068 UNP 165 E ATOM 1292 C CD . GLU A 1 165 ? 42.503 27.768 -34.205 1.0 34.78 ? 165 GLU A CD 1 P41068 UNP 165 E ATOM 1293 O OE1 . GLU A 1 165 ? 42.855 28.465 -33.225 1.0 34.78 ? 165 GLU A OE1 1 P41068 UNP 165 E ATOM 1294 O OE2 . GLU A 1 165 ? 41.868 28.204 -35.189 1.0 34.78 ? 165 GLU A OE2 1 P41068 UNP 165 E ATOM 1295 N N . ASP A 1 166 ? 41.800 22.002 -34.377 1.0 38.64 ? 166 ASP A N 1 P41068 UNP 166 D ATOM 1296 C CA . ASP A 1 166 ? 41.670 20.913 -33.396 1.0 38.64 ? 166 ASP A CA 1 P41068 UNP 166 D ATOM 1297 C C . ASP A 1 166 ? 42.510 19.656 -33.717 1.0 38.64 ? 166 ASP A C 1 P41068 UNP 166 D ATOM 1298 C CB . ASP A 1 166 ? 40.178 20.583 -33.197 1.0 38.64 ? 166 ASP A CB 1 P41068 UNP 166 D ATOM 1299 O O . ASP A 1 166 ? 42.541 18.699 -32.935 1.0 38.64 ? 166 ASP A O 1 P41068 UNP 166 D ATOM 1300 C CG . ASP A 1 166 ? 39.467 21.452 -32.147 1.0 38.64 ? 166 ASP A CG 1 P41068 UNP 166 D ATOM 1301 O OD1 . ASP A 1 166 ? 40.148 21.999 -31.249 1.0 38.64 ? 166 ASP A OD1 1 P41068 UNP 166 D ATOM 1302 O OD2 . ASP A 1 166 ? 38.215 21.432 -32.154 1.0 38.64 ? 166 ASP A OD2 1 P41068 UNP 166 D ATOM 1303 N N . ALA A 1 167 ? 43.261 19.639 -34.826 1.0 40.30 ? 167 ALA A N 1 P41068 UNP 167 A ATOM 1304 C CA . ALA A 1 167 ? 44.134 18.514 -35.190 1.0 40.30 ? 167 ALA A CA 1 P41068 UNP 167 A ATOM 1305 C C . ALA A 1 167 ? 45.382 18.358 -34.286 1.0 40.30 ? 167 ALA A C 1 P41068 UNP 167 A ATOM 1306 C CB . ALA A 1 167 ? 44.496 18.628 -36.675 1.0 40.30 ? 167 ALA A CB 1 P41068 UNP 167 A ATOM 1307 O O . ALA A 1 167 ? 46.151 17.411 -34.455 1.0 40.30 ? 167 ALA A O 1 P41068 UNP 167 A ATOM 1308 N N . SER A 1 168 ? 45.578 19.239 -33.300 1.0 38.25 ? 168 SER A N 1 P41068 UNP 168 S ATOM 1309 C CA . SER A 1 168 ? 46.714 19.204 -32.367 1.0 38.25 ? 168 SER A CA 1 P41068 UNP 168 S ATOM 1310 C C . SER A 1 168 ? 46.465 18.419 -31.063 1.0 38.25 ? 168 SER A C 1 P41068 UNP 168 S ATOM 1311 C CB . SER A 1 168 ? 47.217 20.628 -32.104 1.0 38.25 ? 168 SER A CB 1 P41068 UNP 168 S ATOM 1312 O O . SER A 1 168 ? 47.350 18.368 -30.209 1.0 38.25 ? 168 SER A O 1 P41068 UNP 168 S ATOM 1313 O OG . SER A 1 168 ? 46.223 21.410 -31.471 1.0 38.25 ? 168 SER A OG 1 P41068 UNP 168 S ATOM 1314 N N . LEU A 1 169 ? 45.311 17.754 -30.890 1.0 38.48 ? 169 LEU A N 1 P41068 UNP 169 L ATOM 1315 C CA . LEU A 1 169 ? 44.984 17.000 -29.666 1.0 38.48 ? 169 LEU A CA 1 P41068 UNP 169 L ATOM 1316 C C . LEU A 1 169 ? 45.171 15.469 -29.810 1.0 38.48 ? 169 LEU A C 1 P41068 UNP 169 L ATOM 1317 C CB . LEU A 1 169 ? 43.576 17.391 -29.184 1.0 38.48 ? 169 LEU A CB 1 P41068 UNP 169 L ATOM 1318 O O . LEU A 1 169 ? 44.370 14.794 -30.467 1.0 38.48 ? 169 LEU A O 1 P41068 UNP 169 L ATOM 1319 C CG . LEU A 1 169 ? 43.601 18.662 -28.310 1.0 38.48 ? 169 LEU A CG 1 P41068 UNP 169 L ATOM 1320 C CD1 . LEU A 1 169 ? 42.210 19.286 -28.242 1.0 38.48 ? 169 LEU A CD1 1 P41068 UNP 169 L ATOM 1321 C CD2 . LEU A 1 169 ? 44.035 18.345 -26.870 1.0 38.48 ? 169 LEU A CD2 1 P41068 UNP 169 L ATOM 1322 N N . PRO A 1 170 ? 46.186 14.873 -29.145 1.0 35.24 ? 170 PRO A N 1 P41068 UNP 170 P ATOM 1323 C CA . PRO A 1 170 ? 46.400 13.435 -29.122 1.0 35.24 ? 170 PRO A CA 1 P41068 UNP 170 P ATOM 1324 C C . PRO A 1 170 ? 45.553 12.799 -28.012 1.0 35.24 ? 170 PRO A C 1 P41068 UNP 170 P ATOM 1325 C CB . PRO A 1 170 ? 47.905 13.270 -28.880 1.0 35.24 ? 170 PRO A CB 1 P41068 UNP 170 P ATOM 1326 O O . PRO A 1 170 ? 45.702 13.113 -26.835 1.0 35.24 ? 170 PRO A O 1 P41068 UNP 170 P ATOM 1327 C CG . PRO A 1 170 ? 48.256 14.462 -27.989 1.0 35.24 ? 170 PRO A CG 1 P41068 UNP 170 P ATOM 1328 C CD . PRO A 1 170 ? 47.241 15.534 -28.384 1.0 35.24 ? 170 PRO A CD 1 P41068 UNP 170 P ATOM 1329 N N . GLY A 1 171 ? 44.689 11.848 -28.369 1.0 35.93 ? 171 GLY A N 1 P41068 UNP 171 G ATOM 1330 C CA . GLY A 1 171 ? 44.108 10.921 -27.393 1.0 35.93 ? 171 GLY A CA 1 P41068 UNP 171 G ATOM 1331 C C . GLY A 1 171 ? 42.591 10.768 -27.459 1.0 35.93 ? 171 GLY A C 1 P41068 UNP 171 G ATOM 1332 O O . GLY A 1 171 ? 41.838 11.467 -26.795 1.0 35.93 ? 171 GLY A O 1 P41068 UNP 171 G ATOM 1333 N N . LYS A 1 172 ? 42.153 9.729 -28.176 1.0 36.00 ? 172 LYS A N 1 P41068 UNP 172 K ATOM 1334 C CA . LYS A 1 172 ? 40.864 9.034 -27.988 1.0 36.00 ? 172 LYS A CA 1 P41068 UNP 172 K ATOM 1335 C C . LYS A 1 172 ? 39.563 9.823 -28.216 1.0 36.00 ? 172 LYS A C 1 P41068 UNP 172 K ATOM 1336 C CB . LYS A 1 172 ? 40.856 8.282 -26.639 1.0 36.00 ? 172 LYS A CB 1 P41068 UNP 172 K ATOM 1337 O O . LYS A 1 172 ? 38.521 9.406 -27.707 1.0 36.00 ? 172 LYS A O 1 P41068 UNP 172 K ATOM 1338 C CG . LYS A 1 172 ? 41.876 7.141 -26.563 1.0 36.00 ? 172 LYS A CG 1 P41068 UNP 172 K ATOM 1339 C CD . LYS A 1 172 ? 41.717 6.397 -25.229 1.0 36.00 ? 172 LYS A CD 1 P41068 UNP 172 K ATOM 1340 C CE . LYS A 1 172 ? 42.706 5.229 -25.150 1.0 36.00 ? 172 LYS A CE 1 P41068 UNP 172 K ATOM 1341 N NZ . LYS A 1 172 ? 42.678 4.564 -23.822 1.0 36.00 ? 172 LYS A NZ 1 P41068 UNP 172 K ATOM 1342 N N . ILE A 1 173 ? 39.535 10.818 -29.104 1.0 37.34 ? 173 ILE A N 1 P41068 UNP 173 I ATOM 1343 C CA . ILE A 1 173 ? 38.287 11.054 -29.849 1.0 37.34 ? 173 ILE A CA 1 P41068 UNP 173 I ATOM 1344 C C . ILE A 1 173 ? 38.115 9.829 -30.749 1.0 37.34 ? 173 ILE A C 1 P41068 UNP 173 I ATOM 1345 C CB . ILE A 1 173 ? 38.274 12.388 -30.627 1.0 37.34 ? 173 ILE A CB 1 P41068 UNP 173 I ATOM 1346 O O . ILE A 1 173 ? 38.963 9.550 -31.598 1.0 37.34 ? 173 ILE A O 1 P41068 UNP 173 I ATOM 1347 C CG1 . ILE A 1 173 ? 38.488 13.571 -29.655 1.0 37.34 ? 173 ILE A CG1 1 P41068 UNP 173 I ATOM 1348 C CG2 . ILE A 1 173 ? 36.916 12.537 -31.348 1.0 37.34 ? 173 ILE A CG2 1 P41068 UNP 173 I ATOM 1349 C CD1 . ILE A 1 173 ? 38.722 14.924 -30.343 1.0 37.34 ? 173 ILE A CD1 1 P41068 UNP 173 I ATOM 1350 N N . ARG A 1 174 ? 37.071 9.027 -30.507 1.0 40.90 ? 174 ARG A N 1 P41068 UNP 174 R ATOM 1351 C CA . ARG A 1 174 ? 36.686 7.933 -31.406 1.0 40.90 ? 174 ARG A CA 1 P41068 UNP 174 R ATOM 1352 C C . ARG A 1 174 ? 36.513 8.540 -32.797 1.0 40.90 ? 174 ARG A C 1 P41068 UNP 174 R ATOM 1353 C CB . ARG A 1 174 ? 35.369 7.277 -30.950 1.0 40.90 ? 174 ARG A CB 1 P41068 UNP 174 R ATOM 1354 O O . ARG A 1 174 ? 35.492 9.175 -33.046 1.0 40.90 ? 174 ARG A O 1 P41068 UNP 174 R ATOM 1355 C CG . ARG A 1 174 ? 35.540 6.205 -29.867 1.0 40.90 ? 174 ARG A CG 1 P41068 UNP 174 R ATOM 1356 C CD . ARG A 1 174 ? 34.169 5.594 -29.545 1.0 40.90 ? 174 ARG A CD 1 P41068 UNP 174 R ATOM 1357 N NE . ARG A 1 174 ? 34.275 4.479 -28.586 1.0 40.90 ? 174 ARG A NE 1 P41068 UNP 174 R ATOM 1358 N NH1 . ARG A 1 174 ? 32.151 3.657 -28.873 1.0 40.90 ? 174 ARG A NH1 1 P41068 UNP 174 R ATOM 1359 N NH2 . ARG A 1 174 ? 33.561 2.616 -27.485 1.0 40.90 ? 174 ARG A NH2 1 P41068 UNP 174 R ATOM 1360 C CZ . ARG A 1 174 ? 33.331 3.593 -28.318 1.0 40.90 ? 174 ARG A CZ 1 P41068 UNP 174 R ATOM 1361 N N . LYS A 1 175 ? 37.518 8.366 -33.665 1.0 36.13 ? 175 LYS A N 1 P41068 UNP 175 K ATOM 1362 C CA . LYS A 1 175 ? 37.465 8.694 -35.091 1.0 36.13 ? 175 LYS A CA 1 P41068 UNP 175 K ATOM 1363 C C . LYS A 1 175 ? 36.193 8.059 -35.638 1.0 36.13 ? 175 LYS A C 1 P41068 UNP 175 K ATOM 1364 C CB . LYS A 1 175 ? 38.717 8.147 -35.820 1.0 36.13 ? 175 LYS A CB 1 P41068 UNP 175 K ATOM 1365 O O . LYS A 1 175 ? 36.139 6.846 -35.809 1.0 36.13 ? 175 LYS A O 1 P41068 UNP 175 K ATOM 1366 C CG . LYS A 1 175 ? 39.946 9.068 -35.708 1.0 36.13 ? 175 LYS A CG 1 P41068 UNP 175 K ATOM 1367 C CD . LYS A 1 175 ? 41.212 8.433 -36.315 1.0 36.13 ? 175 LYS A CD 1 P41068 UNP 175 K ATOM 1368 C CE . LYS A 1 175 ? 42.374 9.441 -36.303 1.0 36.13 ? 175 LYS A CE 1 P41068 UNP 175 K ATOM 1369 N NZ . LYS A 1 175 ? 43.649 8.865 -36.811 1.0 36.13 ? 175 LYS A NZ 1 P41068 UNP 175 K ATOM 1370 N N . CYS A 1 176 ? 35.155 8.859 -35.848 1.0 41.09 ? 176 CYS A N 1 P41068 UNP 176 C ATOM 1371 C CA . CYS A 1 176 ? 34.128 8.501 -36.807 1.0 41.09 ? 176 CYS A CA 1 P41068 UNP 176 C ATOM 1372 C C . CYS A 1 176 ? 34.798 8.753 -38.157 1.0 41.09 ? 176 CYS A C 1 P41068 UNP 176 C ATOM 1373 C CB . CYS A 1 176 ? 32.878 9.364 -36.584 1.0 41.09 ? 176 CYS A CB 1 P41068 UNP 176 C ATOM 1374 O O . CYS A 1 176 ? 35.111 9.911 -38.434 1.0 41.09 ? 176 CYS A O 1 P41068 UNP 176 C ATOM 1375 S SG . CYS A 1 176 ? 32.165 8.970 -34.960 1.0 41.09 ? 176 CYS A SG 1 P41068 UNP 176 C ATOM 1376 N N . PRO A 1 177 ? 35.140 7.722 -38.949 1.0 38.31 ? 177 PRO A N 1 P41068 UNP 177 P ATOM 1377 C CA . PRO A 1 177 ? 35.670 7.963 -40.278 1.0 38.31 ? 177 PRO A CA 1 P41068 UNP 177 P ATOM 1378 C C . PRO A 1 177 ? 34.569 8.648 -41.088 1.0 38.31 ? 177 PRO A C 1 P41068 UNP 177 P ATOM 1379 C CB . PRO A 1 177 ? 36.096 6.595 -40.817 1.0 38.31 ? 177 PRO A CB 1 P41068 UNP 177 P ATOM 1380 O O . PRO A 1 177 ? 33.563 8.038 -41.455 1.0 38.31 ? 177 PRO A O 1 P41068 UNP 177 P ATOM 1381 C CG . PRO A 1 177 ? 35.204 5.614 -40.057 1.0 38.31 ? 177 PRO A CG 1 P41068 UNP 177 P ATOM 1382 C CD . PRO A 1 177 ? 34.982 6.295 -38.708 1.0 38.31 ? 177 PRO A CD 1 P41068 UNP 177 P ATOM 1383 N N . VAL A 1 178 ? 34.734 9.950 -41.299 1.0 39.54 ? 178 VAL A N 1 P41068 UNP 178 V ATOM 1384 C CA . VAL A 1 178 ? 33.962 10.712 -42.272 1.0 39.54 ? 178 VAL A CA 1 P41068 UNP 178 V ATOM 1385 C C . VAL A 1 178 ? 34.455 10.238 -43.632 1.0 39.54 ? 178 VAL A C 1 P41068 UNP 178 V ATOM 1386 C CB . VAL A 1 178 ? 34.151 12.230 -42.071 1.0 39.54 ? 178 VAL A CB 1 P41068 UNP 178 V ATOM 1387 O O . VAL A 1 178 ? 35.532 10.615 -44.078 1.0 39.54 ? 178 VAL A O 1 P41068 UNP 178 V ATOM 1388 C CG1 . VAL A 1 178 ? 33.367 13.034 -43.115 1.0 39.54 ? 178 VAL A CG1 1 P41068 UNP 178 V ATOM 1389 C CG2 . VAL A 1 178 ? 33.662 12.660 -40.680 1.0 39.54 ? 178 VAL A CG2 1 P41068 UNP 178 V ATOM 1390 N N . TYR A 1 179 ? 33.707 9.335 -44.261 1.0 31.66 ? 179 TYR A N 1 P41068 UNP 179 Y ATOM 1391 C CA . TYR A 1 179 ? 33.963 8.970 -45.648 1.0 31.66 ? 179 TYR A CA 1 P41068 UNP 179 Y ATOM 1392 C C . TYR A 1 179 ? 33.461 10.108 -46.534 1.0 31.66 ? 179 TYR A C 1 P41068 UNP 179 Y ATOM 1393 C CB . TYR A 1 179 ? 33.308 7.626 -45.989 1.0 31.66 ? 179 TYR A CB 1 P41068 UNP 179 Y ATOM 1394 O O . TYR A 1 179 ? 32.252 10.224 -46.764 1.0 31.66 ? 179 TYR A O 1 P41068 UNP 179 Y ATOM 1395 C CG . TYR A 1 179 ? 34.109 6.425 -45.526 1.0 31.66 ? 179 TYR A CG 1 P41068 UNP 179 Y ATOM 1396 C CD1 . TYR A 1 179 ? 35.106 5.892 -46.368 1.0 31.66 ? 179 TYR A CD1 1 P41068 UNP 179 Y ATOM 1397 C CD2 . TYR A 1 179 ? 33.872 5.848 -44.263 1.0 31.66 ? 179 TYR A CD2 1 P41068 UNP 179 Y ATOM 1398 C CE1 . TYR A 1 179 ? 35.857 4.774 -45.957 1.0 31.66 ? 179 TYR A CE1 1 P41068 UNP 179 Y ATOM 1399 C CE2 . TYR A 1 179 ? 34.617 4.725 -43.853 1.0 31.66 ? 179 TYR A CE2 1 P41068 UNP 179 Y ATOM 1400 O OH . TYR A 1 179 ? 36.328 3.109 -44.291 1.0 31.66 ? 179 TYR A OH 1 P41068 UNP 179 Y ATOM 1401 C CZ . TYR A 1 179 ? 35.610 4.187 -44.699 1.0 31.66 ? 179 TYR A CZ 1 P41068 UNP 179 Y ATOM 1402 N N . LEU A 1 180 ? 34.391 10.938 -47.013 1.0 31.72 ? 180 LEU A N 1 P41068 UNP 180 L ATOM 1403 C CA . LEU A 1 180 ? 34.142 11.802 -48.160 1.0 31.72 ? 180 LEU A CA 1 P41068 UNP 180 L ATOM 1404 C C . LEU A 1 180 ? 33.797 10.888 -49.350 1.0 31.72 ? 180 LEU A C 1 P41068 UNP 180 L ATOM 1405 C CB . LEU A 1 180 ? 35.370 12.677 -48.491 1.0 31.72 ? 180 LEU A CB 1 P41068 UNP 180 L ATOM 1406 O O . LEU A 1 180 ? 34.545 9.940 -49.603 1.0 31.72 ? 180 LEU A O 1 P41068 UNP 180 L ATOM 1407 C CG . LEU A 1 180 ? 35.569 13.901 -47.576 1.0 31.72 ? 180 LEU A CG 1 P41068 UNP 180 L ATOM 1408 C CD1 . LEU A 1 180 ? 36.292 13.558 -46.270 1.0 31.72 ? 180 LEU A CD1 1 P41068 UNP 180 L ATOM 1409 C CD2 . LEU A 1 180 ? 36.396 14.965 -48.298 1.0 31.72 ? 180 LEU A CD2 1 P41068 UNP 180 L ATOM 1410 N N . PRO A 1 181 ? 32.661 11.086 -50.040 1.0 33.54 ? 181 PRO A N 1 P41068 UNP 181 P ATOM 1411 C CA . PRO A 1 181 ? 32.434 10.409 -51.306 1.0 33.54 ? 181 PRO A CA 1 P41068 UNP 181 P ATOM 1412 C C . PRO A 1 181 ? 33.503 10.885 -52.295 1.0 33.54 ? 181 PRO A C 1 P41068 UNP 181 P ATOM 1413 C CB . PRO A 1 181 ? 31.006 10.767 -51.720 1.0 33.54 ? 181 PRO A CB 1 P41068 UNP 181 P ATOM 1414 O O . PRO A 1 181 ? 33.687 12.084 -52.488 1.0 33.54 ? 181 PRO A O 1 P41068 UNP 181 P ATOM 1415 C CG . PRO A 1 181 ? 30.760 12.116 -51.043 1.0 33.54 ? 181 PRO A CG 1 P41068 UNP 181 P ATOM 1416 C CD . PRO A 1 181 ? 31.630 12.080 -49.787 1.0 33.54 ? 181 PRO A CD 1 P41068 UNP 181 P ATOM 1417 N N . ASP A 1 182 ? 34.243 9.935 -52.858 1.0 35.35 ? 182 ASP A N 1 P41068 UNP 182 D ATOM 1418 C CA . ASP A 1 182 ? 35.230 10.190 -53.900 1.0 35.35 ? 182 ASP A CA 1 P41068 UNP 182 D ATOM 1419 C C . ASP A 1 182 ? 34.471 10.630 -55.163 1.0 35.35 ? 182 ASP A C 1 P41068 UNP 182 D ATOM 1420 C CB . ASP A 1 182 ? 36.072 8.911 -54.088 1.0 35.35 ? 182 ASP A CB 1 P41068 UNP 182 D ATOM 1421 O O . ASP A 1 182 ? 33.706 9.854 -55.745 1.0 35.35 ? 182 ASP A O 1 P41068 UNP 182 D ATOM 1422 C CG . ASP A 1 182 ? 37.467 9.145 -54.677 1.0 35.35 ? 182 ASP A CG 1 P41068 UNP 182 D ATOM 1423 O OD1 . ASP A 1 182 ? 37.708 10.236 -55.241 1.0 35.35 ? 182 ASP A OD1 1 P41068 UNP 182 D ATOM 1424 O OD2 . ASP A 1 182 ? 38.289 8.209 -54.563 1.0 35.35 ? 182 ASP A OD2 1 P41068 UNP 182 D ATOM 1425 N N . ASP A 1 183 ? 34.639 11.892 -55.557 1.0 41.66 ? 183 ASP A N 1 P41068 UNP 183 D ATOM 1426 C CA . ASP A 1 183 ? 33.869 12.588 -56.604 1.0 41.66 ? 183 ASP A CA 1 P41068 UNP 183 D ATOM 1427 C C . ASP A 1 183 ? 34.100 12.019 -58.025 1.0 41.66 ? 183 ASP A C 1 P41068 UNP 183 D ATOM 1428 C CB . ASP A 1 183 ? 34.200 14.090 -56.504 1.0 41.66 ? 183 ASP A CB 1 P41068 UNP 183 D ATOM 1429 O O . ASP A 1 183 ? 33.629 12.541 -59.032 1.0 41.66 ? 183 ASP A O 1 P41068 UNP 183 D ATOM 1430 C CG . ASP A 1 183 ? 33.144 15.021 -57.114 1.0 41.66 ? 183 ASP A CG 1 P41068 UNP 183 D ATOM 1431 O OD1 . ASP A 1 183 ? 31.979 14.585 -57.257 1.0 41.66 ? 183 ASP A OD1 1 P41068 UNP 183 D ATOM 1432 O OD2 . ASP A 1 183 ? 33.515 16.187 -57.372 1.0 41.66 ? 183 ASP A OD2 1 P41068 UNP 183 D ATOM 1433 N N . ARG A 1 184 ? 34.827 10.902 -58.148 1.0 42.13 ? 184 ARG A N 1 P41068 UNP 184 R ATOM 1434 C CA . ARG A 1 184 ? 35.114 10.260 -59.437 1.0 42.13 ? 184 ARG A CA 1 P41068 UNP 184 R ATOM 1435 C C . ARG A 1 184 ? 34.031 9.317 -59.944 1.0 42.13 ? 184 ARG A C 1 P41068 UNP 184 R ATOM 1436 C CB . ARG A 1 184 ? 36.479 9.570 -59.393 1.0 42.13 ? 184 ARG A CB 1 P41068 UNP 184 R ATOM 1437 O O . ARG A 1 184 ? 34.088 8.947 -61.110 1.0 42.13 ? 184 ARG A O 1 P41068 UNP 184 R ATOM 1438 C CG . ARG A 1 184 ? 37.596 10.615 -59.397 1.0 42.13 ? 184 ARG A CG 1 P41068 UNP 184 R ATOM 1439 C CD . ARG A 1 184 ? 38.943 9.908 -59.506 1.0 42.13 ? 184 ARG A CD 1 P41068 UNP 184 R ATOM 1440 N NE . ARG A 1 184 ? 40.046 10.852 -59.283 1.0 42.13 ? 184 ARG A NE 1 P41068 UNP 184 R ATOM 1441 N NH1 . ARG A 1 184 ? 41.712 9.286 -59.133 1.0 42.13 ? 184 ARG A NH1 1 P41068 UNP 184 R ATOM 1442 N NH2 . ARG A 1 184 ? 42.183 11.443 -58.786 1.0 42.13 ? 184 ARG A NH2 1 P41068 UNP 184 R ATOM 1443 C CZ . ARG A 1 184 ? 41.305 10.524 -59.069 1.0 42.13 ? 184 ARG A CZ 1 P41068 UNP 184 R ATOM 1444 N N . THR A 1 185 ? 33.043 8.932 -59.134 1.0 38.12 ? 185 THR A N 1 P41068 UNP 185 T ATOM 1445 C CA . THR A 1 185 ? 31.989 7.998 -59.591 1.0 38.12 ? 185 THR A CA 1 P41068 UNP 185 T ATOM 1446 C C . THR A 1 185 ? 30.691 8.659 -60.052 1.0 38.12 ? 185 THR A C 1 P41068 UNP 185 T ATOM 1447 C CB . THR A 1 185 ? 31.744 6.835 -58.615 1.0 38.12 ? 185 THR A CB 1 P41068 UNP 185 T ATOM 1448 O O . THR A 1 185 ? 29.816 7.952 -60.541 1.0 38.12 ? 185 THR A O 1 P41068 UNP 185 T ATOM 1449 C CG2 . THR A 1 185 ? 32.780 5.730 -58.818 1.0 38.12 ? 185 THR A CG2 1 P41068 UNP 185 T ATOM 1450 O OG1 . THR A 1 185 ? 31.817 7.246 -57.268 1.0 38.12 ? 185 THR A OG1 1 P41068 UNP 185 T ATOM 1451 N N . ASN A 1 186 ? 30.571 9.992 -60.001 1.0 37.35 ? 186 ASN A N 1 P41068 UNP 186 N ATOM 1452 C CA . ASN A 1 186 ? 29.402 10.702 -60.539 1.0 37.35 ? 186 ASN A CA 1 P41068 UNP 186 N ATOM 1453 C C . ASN A 1 186 ? 29.738 11.703 -61.656 1.0 37.35 ? 186 ASN A C 1 P41068 UNP 186 N ATOM 1454 C CB . ASN A 1 186 ? 28.555 11.294 -59.404 1.0 37.35 ? 186 ASN A CB 1 P41068 UNP 186 N ATOM 1455 O O . ASN A 1 186 ? 29.088 12.735 -61.802 1.0 37.35 ? 186 ASN A O 1 P41068 UNP 186 N ATOM 1456 C CG . ASN A 1 186 ? 27.137 11.623 -59.858 1.0 37.35 ? 186 ASN A CG 1 P41068 UNP 186 N ATOM 1457 N ND2 . ASN A 1 186 ? 26.367 12.264 -59.013 1.0 37.35 ? 186 ASN A ND2 1 P41068 UNP 186 N ATOM 1458 O OD1 . ASN A 1 186 ? 26.677 11.278 -60.936 1.0 37.35 ? 186 ASN A OD1 1 P41068 UNP 186 N ATOM 1459 N N . ARG A 1 187 ? 30.719 11.385 -62.508 1.0 37.42 ? 187 ARG A N 1 P41068 UNP 187 R ATOM 1460 C CA . ARG A 1 187 ? 30.663 11.862 -63.896 1.0 37.42 ? 187 ARG A CA 1 P41068 UNP 187 R ATOM 1461 C C . ARG A 1 187 ? 29.997 10.791 -64.734 1.0 37.42 ? 187 ARG A C 1 P41068 UNP 187 R ATOM 1462 C CB . ARG A 1 187 ? 32.003 12.380 -64.413 1.0 37.42 ? 187 ARG A CB 1 P41068 UNP 187 R ATOM 1463 O O . ARG A 1 187 ? 30.627 9.947 -65.357 1.0 37.42 ? 187 ARG A O 1 P41068 UNP 187 R ATOM 1464 C CG . ARG A 1 187 ? 32.240 13.778 -63.823 1.0 37.42 ? 187 ARG A CG 1 P41068 UNP 187 R ATOM 1465 C CD . ARG A 1 187 ? 33.449 14.446 -64.472 1.0 37.42 ? 187 ARG A CD 1 P41068 UNP 187 R ATOM 1466 N NE . ARG A 1 187 ? 33.662 15.791 -63.911 1.0 37.42 ? 187 ARG A NE 1 P41068 UNP 187 R ATOM 1467 N NH1 . ARG A 1 187 ? 35.634 16.243 -64.987 1.0 37.42 ? 187 ARG A NH1 1 P41068 UNP 187 R ATOM 1468 N NH2 . ARG A 1 187 ? 34.754 17.762 -63.603 1.0 37.42 ? 187 ARG A NH2 1 P41068 UNP 187 R ATOM 1469 C CZ . ARG A 1 187 ? 34.679 16.591 -64.169 1.0 37.42 ? 187 ARG A CZ 1 P41068 UNP 187 R ATOM 1470 N N . ASN A 1 188 ? 28.678 10.832 -64.622 1.0 37.79 ? 188 ASN A N 1 P41068 UNP 188 N ATOM 1471 C CA . ASN A 1 188 ? 27.715 10.379 -65.599 1.0 37.79 ? 188 ASN A CA 1 P41068 UNP 188 N ATOM 1472 C C . ASN A 1 188 ? 28.313 10.435 -67.020 1.0 37.79 ? 188 ASN A C 1 P41068 UNP 188 N ATOM 1473 C CB . ASN A 1 188 ? 26.522 11.341 -65.407 1.0 37.79 ? 188 ASN A CB 1 P41068 UNP 188 N ATOM 1474 O O . ASN A 1 188 ? 28.601 11.515 -67.536 1.0 37.79 ? 188 ASN A O 1 P41068 UNP 188 N ATOM 1475 C CG . ASN A 1 188 ? 25.237 10.890 -66.061 1.0 37.79 ? 188 ASN A CG 1 P41068 UNP 188 N ATOM 1476 N ND2 . ASN A 1 188 ? 24.189 11.667 -65.922 1.0 37.79 ? 188 ASN A ND2 1 P41068 UNP 188 N ATOM 1477 O OD1 . ASN A 1 188 ? 25.146 9.836 -66.661 1.0 37.79 ? 188 ASN A OD1 1 P41068 UNP 188 N ATOM 1478 N N . ASN A 1 189 ? 28.507 9.259 -67.624 1.0 35.15 ? 189 ASN A N 1 P41068 UNP 189 N ATOM 1479 C CA . ASN A 1 189 ? 28.627 9.082 -69.069 1.0 35.15 ? 189 ASN A CA 1 P41068 UNP 189 N ATOM 1480 C C . ASN A 1 189 ? 27.276 9.488 -69.679 1.0 35.15 ? 189 ASN A C 1 P41068 UNP 189 N ATOM 1481 C CB . ASN A 1 189 ? 29.000 7.611 -69.386 1.0 35.15 ? 189 ASN A CB 1 P41068 UNP 189 N ATOM 1482 O O . ASN A 1 189 ? 26.415 8.655 -69.955 1.0 35.15 ? 189 ASN A O 1 P41068 UNP 189 N ATOM 1483 C CG . ASN A 1 189 ? 30.436 7.389 -69.823 1.0 35.15 ? 189 ASN A CG 1 P41068 UNP 189 N ATOM 1484 N ND2 . ASN A 1 189 ? 30.741 6.200 -70.289 1.0 35.15 ? 189 ASN A ND2 1 P41068 UNP 189 N ATOM 1485 O OD1 . ASN A 1 189 ? 31.296 8.245 -69.778 1.0 35.15 ? 189 ASN A OD1 1 P41068 UNP 189 N ATOM 1486 N N . GLY A 1 190 ? 27.083 10.792 -69.808 1.0 37.97 ? 190 GLY A N 1 P41068 UNP 190 G ATOM 1487 C CA . GLY A 1 190 ? 25.893 11.427 -70.343 1.0 37.97 ? 190 GLY A CA 1 P41068 UNP 190 G ATOM 1488 C C . GLY A 1 190 ? 26.290 12.455 -71.385 1.0 37.97 ? 190 GLY A C 1 P41068 UNP 190 G ATOM 1489 O O . GLY A 1 190 ? 25.937 13.613 -71.242 1.0 37.97 ? 190 GLY A O 1 P41068 UNP 190 G ATOM 1490 N N . ASP A 1 191 ? 27.052 12.025 -72.389 1.0 41.13 ? 191 ASP A N 1 P41068 UNP 191 D ATOM 1491 C CA . ASP A 1 191 ? 27.102 12.704 -73.685 1.0 41.13 ? 191 ASP A CA 1 P41068 UNP 191 D ATOM 1492 C C . ASP A 1 191 ? 27.113 11.632 -74.787 1.0 41.13 ? 191 ASP A C 1 P41068 UNP 191 D ATOM 1493 C CB . ASP A 1 191 ? 28.230 13.760 -73.746 1.0 41.13 ? 191 ASP A CB 1 P41068 UNP 191 D ATOM 1494 O O . ASP A 1 191 ? 28.088 11.350 -75.479 1.0 41.13 ? 191 ASP A O 1 P41068 UNP 191 D ATOM 1495 C CG . ASP A 1 191 ? 27.771 15.131 -74.276 1.0 41.13 ? 191 ASP A CG 1 P41068 UNP 191 D ATOM 1496 O OD1 . ASP A 1 191 ? 26.591 15.263 -74.672 1.0 41.13 ? 191 ASP A OD1 1 P41068 UNP 191 D ATOM 1497 O OD2 . ASP A 1 191 ? 28.620 16.050 -74.231 1.0 41.13 ? 191 ASP A OD2 1 P41068 UNP 191 D ATOM 1498 N N . LYS A 1 192 ? 26.002 10.891 -74.833 1.0 39.26 ? 192 LYS A N 1 P41068 UNP 192 K ATOM 1499 C CA . LYS A 1 192 ? 25.452 10.408 -76.098 1.0 39.26 ? 192 LYS A CA 1 P41068 UNP 192 K ATOM 1500 C C . LYS A 1 192 ? 24.611 11.562 -76.604 1.0 39.26 ? 192 LYS A C 1 P41068 UNP 192 K ATOM 1501 C CB . LYS A 1 192 ? 24.521 9.206 -75.880 1.0 39.26 ? 192 LYS A CB 1 P41068 UNP 192 K ATOM 1502 O O . LYS A 1 192 ? 23.796 12.010 -75.807 1.0 39.26 ? 192 LYS A O 1 P41068 UNP 192 K ATOM 1503 C CG . LYS A 1 192 ? 25.262 7.875 -75.782 1.0 39.26 ? 192 LYS A CG 1 P41068 UNP 192 K ATOM 1504 C CD . LYS A 1 192 ? 24.245 6.757 -75.530 1.0 39.26 ? 192 LYS A CD 1 P41068 UNP 192 K ATOM 1505 C CE . LYS A 1 192 ? 24.946 5.399 -75.537 1.0 39.26 ? 192 LYS A CE 1 P41068 UNP 192 K ATOM 1506 N NZ . LYS A 1 192 ? 23.983 4.308 -75.255 1.0 39.26 ? 192 LYS A NZ 1 P41068 UNP 192 K ATOM 1507 N N . ASN A 1 193 ? 24.849 11.962 -77.852 1.0 38.33 ? 193 ASN A N 1 P41068 UNP 193 N ATOM 1508 C CA . ASN A 1 193 ? 24.093 12.815 -78.786 1.0 38.33 ? 193 ASN A CA 1 P41068 UNP 193 N ATOM 1509 C C . ASN A 1 193 ? 25.206 13.568 -79.559 1.0 38.33 ? 193 ASN A C 1 P41068 UNP 193 N ATOM 1510 C CB . ASN A 1 193 ? 23.121 13.763 -78.044 1.0 38.33 ? 193 ASN A CB 1 P41068 UNP 193 N ATOM 1511 O O . ASN A 1 193 ? 26.066 14.163 -78.935 1.0 38.33 ? 193 ASN A O 1 P41068 UNP 193 N ATOM 1512 C CG . ASN A 1 193 ? 21.946 13.087 -77.353 1.0 38.33 ? 193 ASN A CG 1 P41068 UNP 193 N ATOM 1513 N ND2 . ASN A 1 193 ? 21.307 13.798 -76.454 1.0 38.33 ? 193 ASN A ND2 1 P41068 UNP 193 N ATOM 1514 O OD1 . ASN A 1 193 ? 21.618 11.922 -77.562 1.0 38.33 ? 193 ASN A OD1 1 P41068 UNP 193 N ATOM 1515 N N . GLU A 1 194 ? 25.368 13.535 -80.879 1.0 42.58 ? 194 GLU A N 1 P41068 UNP 194 E ATOM 1516 C CA . GLU A 1 194 ? 24.376 13.528 -81.947 1.0 42.58 ? 194 GLU A CA 1 P41068 UNP 194 E ATOM 1517 C C . GLU A 1 194 ? 24.995 12.890 -83.209 1.0 42.58 ? 194 GLU A C 1 P41068 UNP 194 E ATOM 1518 C CB . GLU A 1 194 ? 23.970 14.994 -82.235 1.0 42.58 ? 194 GLU A CB 1 P41068 UNP 194 E ATOM 1519 O O . GLU A 1 194 ? 26.082 13.259 -83.649 1.0 42.58 ? 194 GLU A O 1 P41068 UNP 194 E ATOM 1520 C CG . GLU A 1 194 ? 23.254 15.616 -81.022 1.0 42.58 ? 194 GLU A CG 1 P41068 UNP 194 E ATOM 1521 C CD . GLU A 1 194 ? 22.844 17.080 -81.153 1.0 42.58 ? 194 GLU A CD 1 P41068 UNP 194 E ATOM 1522 O OE1 . GLU A 1 194 ? 21.716 17.383 -80.698 1.0 42.58 ? 194 GLU A OE1 1 P41068 UNP 194 E ATOM 1523 O OE2 . GLU A 1 194 ? 23.672 17.885 -81.630 1.0 42.58 ? 194 GLU A OE2 1 P41068 UNP 194 E ATOM 1524 N N . HIS A 1 195 ? 24.294 11.909 -83.781 1.0 38.15 ? 195 HIS A N 1 P41068 UNP 195 H ATOM 1525 C CA . HIS A 1 195 ? 24.395 11.571 -85.196 1.0 38.15 ? 195 HIS A CA 1 P41068 UNP 195 H ATOM 1526 C C . HIS A 1 195 ? 23.329 12.399 -85.920 1.0 38.15 ? 195 HIS A C 1 P41068 UNP 195 H ATOM 1527 C CB . HIS A 1 195 ? 24.119 10.068 -85.415 1.0 38.15 ? 195 HIS A CB 1 P41068 UNP 195 H ATOM 1528 O O . HIS A 1 195 ? 22.141 12.155 -85.701 1.0 38.15 ? 195 HIS A O 1 P41068 UNP 195 H ATOM 1529 C CG . HIS A 1 195 ? 25.280 9.144 -85.158 1.0 38.15 ? 195 HIS A CG 1 P41068 UNP 195 H ATOM 1530 C CD2 . HIS A 1 195 ? 25.440 8.292 -84.099 1.0 38.15 ? 195 HIS A CD2 1 P41068 UNP 195 H ATOM 1531 N ND1 . HIS A 1 195 ? 26.330 8.922 -86.017 1.0 38.15 ? 195 HIS A ND1 1 P41068 UNP 195 H ATOM 1532 C CE1 . HIS A 1 195 ? 27.111 7.969 -85.483 1.0 38.15 ? 195 HIS A CE1 1 P41068 UNP 195 H ATOM 1533 N NE2 . HIS A 1 195 ? 26.605 7.544 -84.313 1.0 38.15 ? 195 HIS A NE2 1 P41068 UNP 195 H ATOM 1534 N N . ALA A 1 196 ? 23.753 13.336 -86.765 1.0 46.63 ? 196 ALA A N 1 P41068 UNP 196 A ATOM 1535 C CA . ALA A 1 196 ? 23.006 13.838 -87.917 1.0 46.63 ? 196 ALA A CA 1 P41068 UNP 196 A ATOM 1536 C C . ALA A 1 196 ? 24.009 14.390 -88.936 1.0 46.63 ? 196 ALA A C 1 P41068 UNP 196 A ATOM 1537 C CB . ALA A 1 196 ? 21.968 14.883 -87.486 1.0 46.63 ? 196 ALA A CB 1 P41068 UNP 196 A ATOM 1538 O O . ALA A 1 196 ? 24.762 15.318 -88.569 1.0 46.63 ? 196 ALA A O 1 P41068 UNP 196 A ATOM 1539 O OXT . ALA A 1 196 ? 24.051 13.792 -90.031 1.0 46.63 ? 196 ALA A OXT 1 P41068 UNP 196 A # ciftools-java-ciftools-java-7.0.1/src/test/resources/cif/AF-Q76EI6-F1-model_v4.cif000066400000000000000000011303171476632315300271630ustar00rootroot00000000000000data_AF-Q76EI6-F1 # _entry.id AF-Q76EI6-F1 # loop_ _atom_type.symbol C N O S # loop_ _audit_author.name _audit_author.pdbx_ordinal "Jumper, John" 1 "Evans, Richard" 2 "Pritzel, Alexander" 3 "Green, Tim" 4 "Figurnov, Michael" 5 "Ronneberger, Olaf" 6 "Tunyasuvunakool, Kathryn" 7 "Bates, Russ" 8 "Zidek, Augustin" 9 "Potapenko, Anna" 10 "Bridgland, Alex" 11 "Meyer, Clemens" 12 "Kohl, Simon A. A." 13 "Ballard, Andrew J." 14 "Cowie, Andrew" 15 "Romera-Paredes, Bernardino" 16 "Nikolov, Stanislav" 17 "Jain, Rishub" 18 "Adler, Jonas" 19 "Back, Trevor" 20 "Petersen, Stig" 21 "Reiman, David" 22 "Clancy, Ellen" 23 "Zielinski, Michal" 24 "Steinegger, Martin" 25 "Pacholska, Michalina" 26 "Berghammer, Tamas" 27 "Silver, David" 28 "Vinyals, Oriol" 29 "Senior, Andrew W." 30 "Kavukcuoglu, Koray" 31 "Kohli, Pushmeet" 32 "Hassabis, Demis" 33 # _audit_conform.dict_location https://raw.githubusercontent.com/ihmwg/ModelCIF/master/dist/mmcif_ma.dic _audit_conform.dict_name mmcif_ma.dic _audit_conform.dict_version 1.3.9 # loop_ _chem_comp.formula _chem_comp.formula_weight _chem_comp.id _chem_comp.mon_nstd_flag _chem_comp.name _chem_comp.pdbx_synonyms _chem_comp.type "C3 H7 N O2" 89.093 ALA y ALANINE ? "L-PEPTIDE LINKING" "C6 H15 N4 O2" 175.209 ARG y ARGININE ? "L-PEPTIDE LINKING" "C4 H8 N2 O3" 132.118 ASN y ASPARAGINE ? "L-PEPTIDE LINKING" "C4 H7 N O4" 133.103 ASP y "ASPARTIC ACID" ? "L-PEPTIDE LINKING" "C3 H7 N O2 S" 121.158 CYS y CYSTEINE ? "L-PEPTIDE LINKING" "C5 H10 N2 O3" 146.144 GLN y GLUTAMINE ? "L-PEPTIDE LINKING" "C5 H9 N O4" 147.129 GLU y "GLUTAMIC ACID" ? "L-PEPTIDE LINKING" "C2 H5 N O2" 75.067 GLY y GLYCINE ? "PEPTIDE LINKING" "C6 H10 N3 O2" 156.162 HIS y HISTIDINE ? "L-PEPTIDE LINKING" "C6 H13 N O2" 131.173 ILE y ISOLEUCINE ? "L-PEPTIDE LINKING" "C6 H13 N O2" 131.173 LEU y LEUCINE ? "L-PEPTIDE LINKING" "C6 H15 N2 O2" 147.195 LYS y LYSINE ? "L-PEPTIDE LINKING" "C5 H11 N O2 S" 149.211 MET y METHIONINE ? "L-PEPTIDE LINKING" "C9 H11 N O2" 165.189 PHE y PHENYLALANINE ? "L-PEPTIDE LINKING" "C5 H9 N O2" 115.130 PRO y PROLINE ? "L-PEPTIDE LINKING" "C3 H7 N O3" 105.093 SER y SERINE ? "L-PEPTIDE LINKING" "C4 H9 N O3" 119.119 THR y THREONINE ? "L-PEPTIDE LINKING" "C11 H12 N2 O2" 204.225 TRP y TRYPTOPHAN ? "L-PEPTIDE LINKING" "C9 H11 N O3" 181.189 TYR y TYROSINE ? "L-PEPTIDE LINKING" "C5 H11 N O2" 117.146 VAL y VALINE ? "L-PEPTIDE LINKING" # _citation.book_publisher ? _citation.country UK _citation.id primary _citation.journal_full Nature _citation.journal_id_ASTM NATUAS _citation.journal_id_CSD 0006 _citation.journal_id_ISSN 0028-0836 _citation.journal_volume 596 _citation.page_first 583 _citation.page_last 589 _citation.pdbx_database_id_DOI 10.1038/s41586-021-03819-2 _citation.pdbx_database_id_PubMed 34265844 _citation.title "Highly accurate protein structure prediction with AlphaFold" _citation.year 2021 # loop_ _citation_author.citation_id _citation_author.name _citation_author.ordinal 1 "Jumper, John" 1 1 "Evans, Richard" 2 1 "Pritzel, Alexander" 3 1 "Green, Tim" 4 1 "Figurnov, Michael" 5 1 "Ronneberger, Olaf" 6 1 "Tunyasuvunakool, Kathryn" 7 1 "Bates, Russ" 8 1 "Zidek, Augustin" 9 1 "Potapenko, Anna" 10 1 "Bridgland, Alex" 11 1 "Meyer, Clemens" 12 1 "Kohl, Simon A. A." 13 1 "Ballard, Andrew J." 14 1 "Cowie, Andrew" 15 1 "Romera-Paredes, Bernardino" 16 1 "Nikolov, Stanislav" 17 1 "Jain, Rishub" 18 1 "Adler, Jonas" 19 1 "Back, Trevor" 20 1 "Petersen, Stig" 21 1 "Reiman, David" 22 1 "Clancy, Ellen" 23 1 "Zielinski, Michal" 24 1 "Steinegger, Martin" 25 1 "Pacholska, Michalina" 26 1 "Berghammer, Tamas" 27 1 "Silver, David" 28 1 "Vinyals, Oriol" 29 1 "Senior, Andrew W." 30 1 "Kavukcuoglu, Koray" 31 1 "Kohli, Pushmeet" 32 1 "Hassabis, Demis" 33 # _database_2.database_code AF-Q76EI6-F1 _database_2.database_id AlphaFoldDB # _entity.details ? _entity.formula_weight ? _entity.id 1 _entity.pdbx_description "Free fatty acid receptor 2" _entity.pdbx_ec ? _entity.pdbx_fragment ? _entity.pdbx_mutation ? _entity.pdbx_number_of_molecules 1 _entity.src_method man _entity.type polymer # _entity_poly.entity_id 1 _entity_poly.nstd_linkage no _entity_poly.nstd_monomer no _entity_poly.pdbx_seq_one_letter_code ;MTPDWHSSLILTAYILIFLTGLPANLLALRAFVSRVRQPQPAPVHILLLNLTLADLLLLLLLPFRIVEAASNFRWYLPKI VCALTGFGFYSSIYCSTWLLAGISIERYLGVAFPVQYKLSRRPLYGVIAALVAWIMSFGHCTIVIIVQYLNSTEQVGTEN QITCYENFTQAQLDVVLPVRLELCLVLFFVPMTVTIFCYWRFVWIMLTQPHVGAQRRRRAVGLAVVTLLNFLVCFGPYNM SHLVGFHLRQSPSWRVEAVVFSSLNASLDPLLFYFSSSVVRRAFGKGLLLLRNPGSSMLGRGAEETVEGTKTDRGGSQTE GAQSSDFVTE ; _entity_poly.pdbx_seq_one_letter_code_can ;MTPDWHSSLILTAYILIFLTGLPANLLALRAFVSRVRQPQPAPVHILLLNLTLADLLLLLLLPFRIVEAASNFRWYLPKI VCALTGFGFYSSIYCSTWLLAGISIERYLGVAFPVQYKLSRRPLYGVIAALVAWIMSFGHCTIVIIVQYLNSTEQVGTEN QITCYENFTQAQLDVVLPVRLELCLVLFFVPMTVTIFCYWRFVWIMLTQPHVGAQRRRRAVGLAVVTLLNFLVCFGPYNM SHLVGFHLRQSPSWRVEAVVFSSLNASLDPLLFYFSSSVVRRAFGKGLLLLRNPGSSMLGRGAEETVEGTKTDRGGSQTE GAQSSDFVTE ; _entity_poly.pdbx_strand_id A _entity_poly.type polypeptide(L) # loop_ _entity_poly_seq.entity_id _entity_poly_seq.hetero _entity_poly_seq.mon_id _entity_poly_seq.num 1 n MET 1 1 n THR 2 1 n PRO 3 1 n ASP 4 1 n TRP 5 1 n HIS 6 1 n SER 7 1 n SER 8 1 n LEU 9 1 n ILE 10 1 n LEU 11 1 n THR 12 1 n ALA 13 1 n TYR 14 1 n ILE 15 1 n LEU 16 1 n ILE 17 1 n PHE 18 1 n LEU 19 1 n THR 20 1 n GLY 21 1 n LEU 22 1 n PRO 23 1 n ALA 24 1 n ASN 25 1 n LEU 26 1 n LEU 27 1 n ALA 28 1 n LEU 29 1 n ARG 30 1 n ALA 31 1 n PHE 32 1 n VAL 33 1 n SER 34 1 n ARG 35 1 n VAL 36 1 n ARG 37 1 n GLN 38 1 n PRO 39 1 n GLN 40 1 n PRO 41 1 n ALA 42 1 n PRO 43 1 n VAL 44 1 n HIS 45 1 n ILE 46 1 n LEU 47 1 n LEU 48 1 n LEU 49 1 n ASN 50 1 n LEU 51 1 n THR 52 1 n LEU 53 1 n ALA 54 1 n ASP 55 1 n LEU 56 1 n LEU 57 1 n LEU 58 1 n LEU 59 1 n LEU 60 1 n LEU 61 1 n LEU 62 1 n PRO 63 1 n PHE 64 1 n ARG 65 1 n ILE 66 1 n VAL 67 1 n GLU 68 1 n ALA 69 1 n ALA 70 1 n SER 71 1 n ASN 72 1 n PHE 73 1 n ARG 74 1 n TRP 75 1 n TYR 76 1 n LEU 77 1 n PRO 78 1 n LYS 79 1 n ILE 80 1 n VAL 81 1 n CYS 82 1 n ALA 83 1 n LEU 84 1 n THR 85 1 n GLY 86 1 n PHE 87 1 n GLY 88 1 n PHE 89 1 n TYR 90 1 n SER 91 1 n SER 92 1 n ILE 93 1 n TYR 94 1 n CYS 95 1 n SER 96 1 n THR 97 1 n TRP 98 1 n LEU 99 1 n LEU 100 1 n ALA 101 1 n GLY 102 1 n ILE 103 1 n SER 104 1 n ILE 105 1 n GLU 106 1 n ARG 107 1 n TYR 108 1 n LEU 109 1 n GLY 110 1 n VAL 111 1 n ALA 112 1 n PHE 113 1 n PRO 114 1 n VAL 115 1 n GLN 116 1 n TYR 117 1 n LYS 118 1 n LEU 119 1 n SER 120 1 n ARG 121 1 n ARG 122 1 n PRO 123 1 n LEU 124 1 n TYR 125 1 n GLY 126 1 n VAL 127 1 n ILE 128 1 n ALA 129 1 n ALA 130 1 n LEU 131 1 n VAL 132 1 n ALA 133 1 n TRP 134 1 n ILE 135 1 n MET 136 1 n SER 137 1 n PHE 138 1 n GLY 139 1 n HIS 140 1 n CYS 141 1 n THR 142 1 n ILE 143 1 n VAL 144 1 n ILE 145 1 n ILE 146 1 n VAL 147 1 n GLN 148 1 n TYR 149 1 n LEU 150 1 n ASN 151 1 n SER 152 1 n THR 153 1 n GLU 154 1 n GLN 155 1 n VAL 156 1 n GLY 157 1 n THR 158 1 n GLU 159 1 n ASN 160 1 n GLN 161 1 n ILE 162 1 n THR 163 1 n CYS 164 1 n TYR 165 1 n GLU 166 1 n ASN 167 1 n PHE 168 1 n THR 169 1 n GLN 170 1 n ALA 171 1 n GLN 172 1 n LEU 173 1 n ASP 174 1 n VAL 175 1 n VAL 176 1 n LEU 177 1 n PRO 178 1 n VAL 179 1 n ARG 180 1 n LEU 181 1 n GLU 182 1 n LEU 183 1 n CYS 184 1 n LEU 185 1 n VAL 186 1 n LEU 187 1 n PHE 188 1 n PHE 189 1 n VAL 190 1 n PRO 191 1 n MET 192 1 n THR 193 1 n VAL 194 1 n THR 195 1 n ILE 196 1 n PHE 197 1 n CYS 198 1 n TYR 199 1 n TRP 200 1 n ARG 201 1 n PHE 202 1 n VAL 203 1 n TRP 204 1 n ILE 205 1 n MET 206 1 n LEU 207 1 n THR 208 1 n GLN 209 1 n PRO 210 1 n HIS 211 1 n VAL 212 1 n GLY 213 1 n ALA 214 1 n GLN 215 1 n ARG 216 1 n ARG 217 1 n ARG 218 1 n ARG 219 1 n ALA 220 1 n VAL 221 1 n GLY 222 1 n LEU 223 1 n ALA 224 1 n VAL 225 1 n VAL 226 1 n THR 227 1 n LEU 228 1 n LEU 229 1 n ASN 230 1 n PHE 231 1 n LEU 232 1 n VAL 233 1 n CYS 234 1 n PHE 235 1 n GLY 236 1 n PRO 237 1 n TYR 238 1 n ASN 239 1 n MET 240 1 n SER 241 1 n HIS 242 1 n LEU 243 1 n VAL 244 1 n GLY 245 1 n PHE 246 1 n HIS 247 1 n LEU 248 1 n ARG 249 1 n GLN 250 1 n SER 251 1 n PRO 252 1 n SER 253 1 n TRP 254 1 n ARG 255 1 n VAL 256 1 n GLU 257 1 n ALA 258 1 n VAL 259 1 n VAL 260 1 n PHE 261 1 n SER 262 1 n SER 263 1 n LEU 264 1 n ASN 265 1 n ALA 266 1 n SER 267 1 n LEU 268 1 n ASP 269 1 n PRO 270 1 n LEU 271 1 n LEU 272 1 n PHE 273 1 n TYR 274 1 n PHE 275 1 n SER 276 1 n SER 277 1 n SER 278 1 n VAL 279 1 n VAL 280 1 n ARG 281 1 n ARG 282 1 n ALA 283 1 n PHE 284 1 n GLY 285 1 n LYS 286 1 n GLY 287 1 n LEU 288 1 n LEU 289 1 n LEU 290 1 n LEU 291 1 n ARG 292 1 n ASN 293 1 n PRO 294 1 n GLY 295 1 n SER 296 1 n SER 297 1 n MET 298 1 n LEU 299 1 n GLY 300 1 n ARG 301 1 n GLY 302 1 n ALA 303 1 n GLU 304 1 n GLU 305 1 n THR 306 1 n VAL 307 1 n GLU 308 1 n GLY 309 1 n THR 310 1 n LYS 311 1 n THR 312 1 n ASP 313 1 n ARG 314 1 n GLY 315 1 n GLY 316 1 n SER 317 1 n GLN 318 1 n THR 319 1 n GLU 320 1 n GLY 321 1 n ALA 322 1 n GLN 323 1 n SER 324 1 n SER 325 1 n ASP 326 1 n PHE 327 1 n VAL 328 1 n THR 329 1 n GLU 330 # loop_ _ma_data.content_type _ma_data.id _ma_data.name "model coordinates" 1 Model "input structure" 2 "Input structure" # _ma_model_list.data_id 1 _ma_model_list.model_group_id 1 _ma_model_list.model_group_name "AlphaFold Monomer v2.0 model" _ma_model_list.model_id 1 _ma_model_list.model_name "Top ranked model" _ma_model_list.model_type "Ab initio model" _ma_model_list.ordinal_id 1 # loop_ _ma_protocol_step.method_type _ma_protocol_step.ordinal_id _ma_protocol_step.protocol_id _ma_protocol_step.step_id "coevolution MSA" 1 1 1 "template search" 2 1 2 modeling 3 1 3 # loop_ _ma_qa_metric.id _ma_qa_metric.mode _ma_qa_metric.name _ma_qa_metric.software_group_id _ma_qa_metric.type 1 global pLDDT 1 pLDDT 2 local pLDDT 1 pLDDT # _ma_qa_metric_global.metric_id 1 _ma_qa_metric_global.metric_value 86.63 _ma_qa_metric_global.model_id 1 _ma_qa_metric_global.ordinal_id 1 # loop_ _ma_qa_metric_local.label_asym_id _ma_qa_metric_local.label_comp_id _ma_qa_metric_local.label_seq_id _ma_qa_metric_local.metric_id _ma_qa_metric_local.metric_value _ma_qa_metric_local.model_id _ma_qa_metric_local.ordinal_id A MET 1 2 44.66 1 1 A THR 2 2 47.59 1 2 A PRO 3 2 51.19 1 3 A ASP 4 2 73.64 1 4 A TRP 5 2 78.47 1 5 A HIS 6 2 81.56 1 6 A SER 7 2 83.25 1 7 A SER 8 2 89.35 1 8 A LEU 9 2 92.86 1 9 A ILE 10 2 93.88 1 10 A LEU 11 2 95.46 1 11 A THR 12 2 96.21 1 12 A ALA 13 2 96.78 1 13 A TYR 14 2 97.63 1 14 A ILE 15 2 97.79 1 15 A LEU 16 2 97.70 1 16 A ILE 17 2 97.98 1 17 A PHE 18 2 98.00 1 18 A LEU 19 2 97.37 1 19 A THR 20 2 95.67 1 20 A GLY 21 2 96.91 1 21 A LEU 22 2 97.08 1 22 A PRO 23 2 95.16 1 23 A ALA 24 2 93.93 1 24 A ASN 25 2 95.97 1 25 A LEU 26 2 95.92 1 26 A LEU 27 2 93.72 1 27 A ALA 28 2 94.22 1 28 A LEU 29 2 95.78 1 29 A ARG 30 2 95.16 1 30 A ALA 31 2 92.80 1 31 A PHE 32 2 94.68 1 32 A VAL 33 2 96.25 1 33 A SER 34 2 93.74 1 34 A ARG 35 2 91.28 1 35 A VAL 36 2 94.52 1 36 A ARG 37 2 94.88 1 37 A GLN 38 2 93.36 1 38 A PRO 39 2 92.33 1 39 A GLN 40 2 89.81 1 40 A PRO 41 2 93.73 1 41 A ALA 42 2 93.81 1 42 A PRO 43 2 96.48 1 43 A VAL 44 2 95.63 1 44 A HIS 45 2 95.51 1 45 A ILE 46 2 97.71 1 46 A LEU 47 2 98.08 1 47 A LEU 48 2 97.03 1 48 A LEU 49 2 97.13 1 49 A ASN 50 2 98.45 1 50 A LEU 51 2 97.99 1 51 A THR 52 2 97.60 1 52 A LEU 53 2 98.31 1 53 A ALA 54 2 98.40 1 54 A ASP 55 2 97.95 1 55 A LEU 56 2 98.22 1 56 A LEU 57 2 98.31 1 57 A LEU 58 2 98.34 1 58 A LEU 59 2 98.36 1 59 A LEU 60 2 97.92 1 60 A LEU 61 2 97.95 1 61 A LEU 62 2 97.28 1 62 A PRO 63 2 97.58 1 63 A PHE 64 2 96.46 1 64 A ARG 65 2 94.56 1 65 A ILE 66 2 95.97 1 66 A VAL 67 2 94.88 1 67 A GLU 68 2 92.47 1 68 A ALA 69 2 92.32 1 69 A ALA 70 2 93.26 1 70 A SER 71 2 91.51 1 71 A ASN 72 2 88.56 1 72 A PHE 73 2 88.75 1 73 A ARG 74 2 89.99 1 74 A TRP 75 2 90.91 1 75 A TYR 76 2 90.35 1 76 A LEU 77 2 91.50 1 77 A PRO 78 2 91.67 1 78 A LYS 79 2 89.90 1 79 A ILE 80 2 92.06 1 80 A VAL 81 2 94.69 1 81 A CYS 82 2 94.47 1 82 A ALA 83 2 94.36 1 83 A LEU 84 2 96.50 1 84 A THR 85 2 96.61 1 85 A GLY 86 2 95.91 1 86 A PHE 87 2 97.60 1 87 A GLY 88 2 98.10 1 88 A PHE 89 2 97.54 1 89 A TYR 90 2 97.30 1 90 A SER 91 2 98.29 1 91 A SER 92 2 98.37 1 92 A ILE 93 2 97.54 1 93 A TYR 94 2 98.49 1 94 A CYS 95 2 98.55 1 95 A SER 96 2 98.20 1 96 A THR 97 2 98.20 1 97 A TRP 98 2 98.38 1 98 A LEU 99 2 98.58 1 99 A LEU 100 2 97.96 1 100 A ALA 101 2 98.42 1 101 A GLY 102 2 98.36 1 102 A ILE 103 2 97.54 1 103 A SER 104 2 98.21 1 104 A ILE 105 2 98.19 1 105 A GLU 106 2 96.69 1 106 A ARG 107 2 95.88 1 107 A TYR 108 2 97.64 1 108 A LEU 109 2 97.06 1 109 A GLY 110 2 95.51 1 110 A VAL 111 2 95.18 1 111 A ALA 112 2 96.55 1 112 A PHE 113 2 95.77 1 113 A PRO 114 2 93.22 1 114 A VAL 115 2 94.49 1 115 A GLN 116 2 94.63 1 116 A TYR 117 2 93.65 1 117 A LYS 118 2 92.67 1 118 A LEU 119 2 93.66 1 119 A SER 120 2 92.38 1 120 A ARG 121 2 92.29 1 121 A ARG 122 2 95.12 1 122 A PRO 123 2 96.46 1 123 A LEU 124 2 96.96 1 124 A TYR 125 2 97.22 1 125 A GLY 126 2 97.98 1 126 A VAL 127 2 98.38 1 127 A ILE 128 2 98.52 1 128 A ALA 129 2 98.46 1 129 A ALA 130 2 98.77 1 130 A LEU 131 2 98.65 1 131 A VAL 132 2 98.44 1 132 A ALA 133 2 98.72 1 133 A TRP 134 2 98.62 1 134 A ILE 135 2 98.49 1 135 A MET 136 2 97.77 1 136 A SER 137 2 98.23 1 137 A PHE 138 2 98.02 1 138 A GLY 139 2 97.70 1 139 A HIS 140 2 97.04 1 140 A CYS 141 2 96.73 1 141 A THR 142 2 96.19 1 142 A ILE 143 2 94.17 1 143 A VAL 144 2 93.81 1 144 A ILE 145 2 93.64 1 145 A ILE 146 2 92.82 1 146 A VAL 147 2 90.93 1 147 A GLN 148 2 88.40 1 148 A TYR 149 2 89.18 1 149 A LEU 150 2 86.57 1 150 A ASN 151 2 68.26 1 151 A SER 152 2 54.07 1 152 A THR 153 2 48.91 1 153 A GLU 154 2 47.15 1 154 A GLN 155 2 47.64 1 155 A VAL 156 2 42.02 1 156 A GLY 157 2 45.29 1 157 A THR 158 2 44.80 1 158 A GLU 159 2 49.60 1 159 A ASN 160 2 50.61 1 160 A GLN 161 2 57.36 1 161 A ILE 162 2 78.55 1 162 A THR 163 2 82.79 1 163 A CYS 164 2 87.46 1 164 A TYR 165 2 86.28 1 165 A GLU 166 2 84.74 1 166 A ASN 167 2 84.31 1 167 A PHE 168 2 86.81 1 168 A THR 169 2 87.03 1 169 A GLN 170 2 88.00 1 170 A ALA 171 2 88.50 1 171 A GLN 172 2 91.20 1 172 A LEU 173 2 91.91 1 173 A ASP 174 2 91.83 1 174 A VAL 175 2 92.78 1 175 A VAL 176 2 94.17 1 176 A LEU 177 2 95.12 1 177 A PRO 178 2 96.22 1 178 A VAL 179 2 96.05 1 179 A ARG 180 2 96.50 1 180 A LEU 181 2 97.44 1 181 A GLU 182 2 97.25 1 182 A LEU 183 2 97.62 1 183 A CYS 184 2 97.84 1 184 A LEU 185 2 97.82 1 185 A VAL 186 2 98.02 1 186 A LEU 187 2 98.01 1 187 A PHE 188 2 98.20 1 188 A PHE 189 2 98.26 1 189 A VAL 190 2 98.35 1 190 A PRO 191 2 98.34 1 191 A MET 192 2 98.22 1 192 A THR 193 2 98.58 1 193 A VAL 194 2 98.51 1 194 A THR 195 2 98.41 1 195 A ILE 196 2 98.55 1 196 A PHE 197 2 98.56 1 197 A CYS 198 2 98.53 1 198 A TYR 199 2 97.96 1 199 A TRP 200 2 98.21 1 200 A ARG 201 2 98.33 1 201 A PHE 202 2 97.79 1 202 A VAL 203 2 97.67 1 203 A TRP 204 2 98.11 1 204 A ILE 205 2 96.98 1 205 A MET 206 2 95.63 1 206 A LEU 207 2 96.05 1 207 A THR 208 2 96.10 1 208 A GLN 209 2 93.43 1 209 A PRO 210 2 90.52 1 210 A HIS 211 2 91.87 1 211 A VAL 212 2 91.89 1 212 A GLY 213 2 93.58 1 213 A ALA 214 2 93.96 1 214 A GLN 215 2 91.63 1 215 A ARG 216 2 91.77 1 216 A ARG 217 2 94.74 1 217 A ARG 218 2 94.56 1 218 A ARG 219 2 93.58 1 219 A ALA 220 2 95.20 1 220 A VAL 221 2 96.51 1 221 A GLY 222 2 95.43 1 222 A LEU 223 2 95.47 1 223 A ALA 224 2 97.04 1 224 A VAL 225 2 96.65 1 225 A VAL 226 2 95.93 1 226 A THR 227 2 96.42 1 227 A LEU 228 2 97.18 1 228 A LEU 229 2 95.77 1 229 A ASN 230 2 95.45 1 230 A PHE 231 2 97.28 1 231 A LEU 232 2 96.61 1 232 A VAL 233 2 96.12 1 233 A CYS 234 2 96.93 1 234 A PHE 235 2 98.03 1 235 A GLY 236 2 97.83 1 236 A PRO 237 2 97.93 1 237 A TYR 238 2 97.83 1 238 A ASN 239 2 98.29 1 239 A MET 240 2 98.06 1 240 A SER 241 2 97.57 1 241 A HIS 242 2 97.27 1 242 A LEU 243 2 97.08 1 243 A VAL 244 2 97.31 1 244 A GLY 245 2 96.26 1 245 A PHE 246 2 96.57 1 246 A HIS 247 2 96.52 1 247 A LEU 248 2 95.36 1 248 A ARG 249 2 94.34 1 249 A GLN 250 2 91.50 1 250 A SER 251 2 88.47 1 251 A PRO 252 2 92.70 1 252 A SER 253 2 89.35 1 253 A TRP 254 2 93.57 1 254 A ARG 255 2 94.39 1 255 A VAL 256 2 91.90 1 256 A GLU 257 2 93.65 1 257 A ALA 258 2 96.22 1 258 A VAL 259 2 96.03 1 259 A VAL 260 2 96.50 1 260 A PHE 261 2 96.85 1 261 A SER 262 2 97.18 1 262 A SER 263 2 96.53 1 263 A LEU 264 2 95.63 1 264 A ASN 265 2 94.77 1 265 A ALA 266 2 95.40 1 266 A SER 267 2 93.92 1 267 A LEU 268 2 93.16 1 268 A ASP 269 2 91.98 1 269 A PRO 270 2 87.35 1 270 A LEU 271 2 89.30 1 271 A LEU 272 2 90.94 1 272 A PHE 273 2 89.90 1 273 A TYR 274 2 86.93 1 274 A PHE 275 2 86.31 1 275 A SER 276 2 83.60 1 276 A SER 277 2 83.82 1 277 A SER 278 2 83.15 1 278 A VAL 279 2 80.79 1 279 A VAL 280 2 80.59 1 280 A ARG 281 2 86.18 1 281 A ARG 282 2 86.31 1 282 A ALA 283 2 84.45 1 283 A PHE 284 2 84.10 1 284 A GLY 285 2 85.34 1 285 A LYS 286 2 86.06 1 286 A GLY 287 2 79.73 1 287 A LEU 288 2 80.91 1 288 A LEU 289 2 85.56 1 289 A LEU 290 2 82.37 1 290 A LEU 291 2 79.38 1 291 A ARG 292 2 83.52 1 292 A ASN 293 2 79.96 1 293 A PRO 294 2 64.13 1 294 A GLY 295 2 57.84 1 295 A SER 296 2 55.29 1 296 A SER 297 2 52.62 1 297 A MET 298 2 46.03 1 298 A LEU 299 2 45.28 1 299 A GLY 300 2 41.47 1 300 A ARG 301 2 40.30 1 301 A GLY 302 2 35.60 1 302 A ALA 303 2 38.79 1 303 A GLU 304 2 42.07 1 304 A GLU 305 2 39.51 1 305 A THR 306 2 39.67 1 306 A VAL 307 2 41.77 1 307 A GLU 308 2 38.78 1 308 A GLY 309 2 36.33 1 309 A THR 310 2 36.42 1 310 A LYS 311 2 35.38 1 311 A THR 312 2 31.65 1 312 A ASP 313 2 30.77 1 313 A ARG 314 2 34.16 1 314 A GLY 315 2 27.34 1 315 A GLY 316 2 30.40 1 316 A SER 317 2 27.66 1 317 A GLN 318 2 33.26 1 318 A THR 319 2 28.61 1 319 A GLU 320 2 29.46 1 320 A GLY 321 2 31.94 1 321 A ALA 322 2 33.74 1 322 A GLN 323 2 28.29 1 323 A SER 324 2 34.72 1 324 A SER 325 2 34.98 1 325 A ASP 326 2 35.45 1 326 A PHE 327 2 31.00 1 327 A VAL 328 2 39.98 1 328 A THR 329 2 29.19 1 329 A GLU 330 2 40.86 1 330 # _ma_software_group.group_id 1 _ma_software_group.ordinal_id 1 _ma_software_group.software_id 1 # _ma_target_entity.data_id 1 _ma_target_entity.entity_id 1 _ma_target_entity.origin "reference database" # _ma_target_entity_instance.asym_id A _ma_target_entity_instance.details . _ma_target_entity_instance.entity_id 1 # _ma_target_ref_db_details.db_accession Q76EI6 _ma_target_ref_db_details.db_code FFAR2_RAT _ma_target_ref_db_details.db_name UNP _ma_target_ref_db_details.gene_name Ffar2 _ma_target_ref_db_details.ncbi_taxonomy_id 10116 _ma_target_ref_db_details.organism_scientific "Rattus norvegicus" _ma_target_ref_db_details.seq_db_align_begin 1 _ma_target_ref_db_details.seq_db_align_end 330 _ma_target_ref_db_details.seq_db_isoform ? _ma_target_ref_db_details.seq_db_sequence_checksum CF32C5B5D226670B _ma_target_ref_db_details.seq_db_sequence_version_date 2004-07-05 _ma_target_ref_db_details.target_entity_id 1 # loop_ _ma_template_details.ordinal_id _ma_template_details.target_asym_id _ma_template_details.template_auth_asym_id _ma_template_details.template_data_id _ma_template_details.template_entity_type _ma_template_details.template_id _ma_template_details.template_model_num _ma_template_details.template_origin _ma_template_details.template_trans_matrix_id 1 A A 2 polymer 1 1 "reference database" 1 2 A A 2 polymer 2 1 "reference database" 1 3 A A 2 polymer 3 1 "reference database" 1 4 A A 2 polymer 4 1 "reference database" 1 # loop_ _ma_template_ref_db_details.db_accession_code _ma_template_ref_db_details.db_name _ma_template_ref_db_details.template_id 3VW7 PDB 1 5ZKP PDB 2 6D26 PDB 3 6D27 PDB 4 # _ma_template_trans_matrix.id 1 _ma_template_trans_matrix.rot_matrix[1][1] 1.0 _ma_template_trans_matrix.rot_matrix[1][2] 0.0 _ma_template_trans_matrix.rot_matrix[1][3] 0.0 _ma_template_trans_matrix.rot_matrix[2][1] 0.0 _ma_template_trans_matrix.rot_matrix[2][2] 1.0 _ma_template_trans_matrix.rot_matrix[2][3] 0.0 _ma_template_trans_matrix.rot_matrix[3][1] 0.0 _ma_template_trans_matrix.rot_matrix[3][2] 0.0 _ma_template_trans_matrix.rot_matrix[3][3] 1.0 _ma_template_trans_matrix.tr_vector[1] 0.0 _ma_template_trans_matrix.tr_vector[2] 0.0 _ma_template_trans_matrix.tr_vector[3] 0.0 # loop_ _pdbx_audit_revision_details.data_content_type _pdbx_audit_revision_details.description _pdbx_audit_revision_details.ordinal _pdbx_audit_revision_details.provider _pdbx_audit_revision_details.revision_ordinal _pdbx_audit_revision_details.type "Structure model" ? 1 repository 1 "Initial release" "Structure model" "Format fixes, new metadata, initial SwissProt release" 2 repository 2 Remediation "Structure model" "Format fixes, new metadata, initial UniProt release" 3 repository 3 Remediation "Structure model" "Improved prediction accuracy, small format fixes" 4 repository 4 Remediation # loop_ _pdbx_audit_revision_history.data_content_type _pdbx_audit_revision_history.major_revision _pdbx_audit_revision_history.minor_revision _pdbx_audit_revision_history.ordinal _pdbx_audit_revision_history.revision_date "Structure model" 1 0 1 2021-07-01 "Structure model" 2 0 2 2021-12-09 "Structure model" 3 0 3 2022-06-01 "Structure model" 4 0 4 2022-09-30 # loop_ _pdbx_data_usage.details _pdbx_data_usage.id _pdbx_data_usage.name _pdbx_data_usage.type _pdbx_data_usage.url "Data in this file is available under a CC-BY-4.0 license." 1 CC-BY-4.0 license https://creativecommons.org/licenses/by/4.0/ ;ALPHAFOLD DATA, COPYRIGHT (2021) DEEPMIND TECHNOLOGIES LIMITED. THE INFORMATION PROVIDED IS THEORETICAL MODELLING ONLY AND CAUTION SHOULD BE EXERCISED IN ITS USE. IT IS PROVIDED "AS-IS" WITHOUT ANY WARRANTY OF ANY KIND, WHETHER EXPRESSED OR IMPLIED. NO WARRANTY IS GIVEN THAT USE OF THE INFORMATION SHALL NOT INFRINGE THE RIGHTS OF ANY THIRD PARTY. DISCLAIMER: THE INFORMATION IS NOT INTENDED TO BE A SUBSTITUTE FOR PROFESSIONAL MEDICAL ADVICE, DIAGNOSIS, OR TREATMENT, AND DOES NOT CONSTITUTE MEDICAL OR OTHER PROFESSIONAL ADVICE. IT IS AVAILABLE FOR ACADEMIC AND COMMERCIAL PURPOSES, UNDER CC-BY 4.0 LICENCE. ; 2 ? disclaimer ? # _pdbx_database_status.entry_id AF-Q76EI6-F1 _pdbx_database_status.recvd_initial_deposition_date 2022-06-01 _pdbx_database_status.status_code REL # loop_ _pdbx_poly_seq_scheme.asym_id _pdbx_poly_seq_scheme.auth_seq_num _pdbx_poly_seq_scheme.entity_id _pdbx_poly_seq_scheme.hetero _pdbx_poly_seq_scheme.mon_id _pdbx_poly_seq_scheme.pdb_ins_code _pdbx_poly_seq_scheme.pdb_mon_id _pdbx_poly_seq_scheme.pdb_seq_num _pdbx_poly_seq_scheme.pdb_strand_id _pdbx_poly_seq_scheme.seq_id A 1 1 n MET . MET 1 A 1 A 2 1 n THR . THR 2 A 2 A 3 1 n PRO . PRO 3 A 3 A 4 1 n ASP . ASP 4 A 4 A 5 1 n TRP . TRP 5 A 5 A 6 1 n HIS . HIS 6 A 6 A 7 1 n SER . SER 7 A 7 A 8 1 n SER . SER 8 A 8 A 9 1 n LEU . LEU 9 A 9 A 10 1 n ILE . ILE 10 A 10 A 11 1 n LEU . LEU 11 A 11 A 12 1 n THR . THR 12 A 12 A 13 1 n ALA . ALA 13 A 13 A 14 1 n TYR . TYR 14 A 14 A 15 1 n ILE . ILE 15 A 15 A 16 1 n LEU . LEU 16 A 16 A 17 1 n ILE . ILE 17 A 17 A 18 1 n PHE . PHE 18 A 18 A 19 1 n LEU . LEU 19 A 19 A 20 1 n THR . THR 20 A 20 A 21 1 n GLY . GLY 21 A 21 A 22 1 n LEU . LEU 22 A 22 A 23 1 n PRO . PRO 23 A 23 A 24 1 n ALA . ALA 24 A 24 A 25 1 n ASN . ASN 25 A 25 A 26 1 n LEU . LEU 26 A 26 A 27 1 n LEU . LEU 27 A 27 A 28 1 n ALA . ALA 28 A 28 A 29 1 n LEU . LEU 29 A 29 A 30 1 n ARG . ARG 30 A 30 A 31 1 n ALA . ALA 31 A 31 A 32 1 n PHE . PHE 32 A 32 A 33 1 n VAL . VAL 33 A 33 A 34 1 n SER . SER 34 A 34 A 35 1 n ARG . ARG 35 A 35 A 36 1 n VAL . VAL 36 A 36 A 37 1 n ARG . ARG 37 A 37 A 38 1 n GLN . GLN 38 A 38 A 39 1 n PRO . PRO 39 A 39 A 40 1 n GLN . GLN 40 A 40 A 41 1 n PRO . PRO 41 A 41 A 42 1 n ALA . ALA 42 A 42 A 43 1 n PRO . PRO 43 A 43 A 44 1 n VAL . VAL 44 A 44 A 45 1 n HIS . HIS 45 A 45 A 46 1 n ILE . ILE 46 A 46 A 47 1 n LEU . LEU 47 A 47 A 48 1 n LEU . LEU 48 A 48 A 49 1 n LEU . LEU 49 A 49 A 50 1 n ASN . ASN 50 A 50 A 51 1 n LEU . LEU 51 A 51 A 52 1 n THR . THR 52 A 52 A 53 1 n LEU . LEU 53 A 53 A 54 1 n ALA . ALA 54 A 54 A 55 1 n ASP . ASP 55 A 55 A 56 1 n LEU . LEU 56 A 56 A 57 1 n LEU . LEU 57 A 57 A 58 1 n LEU . LEU 58 A 58 A 59 1 n LEU . LEU 59 A 59 A 60 1 n LEU . LEU 60 A 60 A 61 1 n LEU . LEU 61 A 61 A 62 1 n LEU . LEU 62 A 62 A 63 1 n PRO . PRO 63 A 63 A 64 1 n PHE . PHE 64 A 64 A 65 1 n ARG . ARG 65 A 65 A 66 1 n ILE . ILE 66 A 66 A 67 1 n VAL . VAL 67 A 67 A 68 1 n GLU . GLU 68 A 68 A 69 1 n ALA . ALA 69 A 69 A 70 1 n ALA . ALA 70 A 70 A 71 1 n SER . SER 71 A 71 A 72 1 n ASN . ASN 72 A 72 A 73 1 n PHE . PHE 73 A 73 A 74 1 n ARG . ARG 74 A 74 A 75 1 n TRP . TRP 75 A 75 A 76 1 n TYR . TYR 76 A 76 A 77 1 n LEU . LEU 77 A 77 A 78 1 n PRO . PRO 78 A 78 A 79 1 n LYS . LYS 79 A 79 A 80 1 n ILE . ILE 80 A 80 A 81 1 n VAL . VAL 81 A 81 A 82 1 n CYS . CYS 82 A 82 A 83 1 n ALA . ALA 83 A 83 A 84 1 n LEU . LEU 84 A 84 A 85 1 n THR . THR 85 A 85 A 86 1 n GLY . GLY 86 A 86 A 87 1 n PHE . PHE 87 A 87 A 88 1 n GLY . GLY 88 A 88 A 89 1 n PHE . PHE 89 A 89 A 90 1 n TYR . TYR 90 A 90 A 91 1 n SER . SER 91 A 91 A 92 1 n SER . SER 92 A 92 A 93 1 n ILE . ILE 93 A 93 A 94 1 n TYR . TYR 94 A 94 A 95 1 n CYS . CYS 95 A 95 A 96 1 n SER . SER 96 A 96 A 97 1 n THR . THR 97 A 97 A 98 1 n TRP . TRP 98 A 98 A 99 1 n LEU . LEU 99 A 99 A 100 1 n LEU . LEU 100 A 100 A 101 1 n ALA . ALA 101 A 101 A 102 1 n GLY . GLY 102 A 102 A 103 1 n ILE . ILE 103 A 103 A 104 1 n SER . SER 104 A 104 A 105 1 n ILE . ILE 105 A 105 A 106 1 n GLU . GLU 106 A 106 A 107 1 n ARG . ARG 107 A 107 A 108 1 n TYR . TYR 108 A 108 A 109 1 n LEU . LEU 109 A 109 A 110 1 n GLY . GLY 110 A 110 A 111 1 n VAL . VAL 111 A 111 A 112 1 n ALA . ALA 112 A 112 A 113 1 n PHE . PHE 113 A 113 A 114 1 n PRO . PRO 114 A 114 A 115 1 n VAL . VAL 115 A 115 A 116 1 n GLN . GLN 116 A 116 A 117 1 n TYR . TYR 117 A 117 A 118 1 n LYS . LYS 118 A 118 A 119 1 n LEU . LEU 119 A 119 A 120 1 n SER . SER 120 A 120 A 121 1 n ARG . ARG 121 A 121 A 122 1 n ARG . ARG 122 A 122 A 123 1 n PRO . PRO 123 A 123 A 124 1 n LEU . LEU 124 A 124 A 125 1 n TYR . TYR 125 A 125 A 126 1 n GLY . GLY 126 A 126 A 127 1 n VAL . VAL 127 A 127 A 128 1 n ILE . ILE 128 A 128 A 129 1 n ALA . ALA 129 A 129 A 130 1 n ALA . ALA 130 A 130 A 131 1 n LEU . LEU 131 A 131 A 132 1 n VAL . VAL 132 A 132 A 133 1 n ALA . ALA 133 A 133 A 134 1 n TRP . TRP 134 A 134 A 135 1 n ILE . ILE 135 A 135 A 136 1 n MET . MET 136 A 136 A 137 1 n SER . SER 137 A 137 A 138 1 n PHE . PHE 138 A 138 A 139 1 n GLY . GLY 139 A 139 A 140 1 n HIS . HIS 140 A 140 A 141 1 n CYS . CYS 141 A 141 A 142 1 n THR . THR 142 A 142 A 143 1 n ILE . ILE 143 A 143 A 144 1 n VAL . VAL 144 A 144 A 145 1 n ILE . ILE 145 A 145 A 146 1 n ILE . ILE 146 A 146 A 147 1 n VAL . VAL 147 A 147 A 148 1 n GLN . GLN 148 A 148 A 149 1 n TYR . TYR 149 A 149 A 150 1 n LEU . LEU 150 A 150 A 151 1 n ASN . ASN 151 A 151 A 152 1 n SER . SER 152 A 152 A 153 1 n THR . THR 153 A 153 A 154 1 n GLU . GLU 154 A 154 A 155 1 n GLN . GLN 155 A 155 A 156 1 n VAL . VAL 156 A 156 A 157 1 n GLY . GLY 157 A 157 A 158 1 n THR . THR 158 A 158 A 159 1 n GLU . GLU 159 A 159 A 160 1 n ASN . ASN 160 A 160 A 161 1 n GLN . GLN 161 A 161 A 162 1 n ILE . ILE 162 A 162 A 163 1 n THR . THR 163 A 163 A 164 1 n CYS . CYS 164 A 164 A 165 1 n TYR . TYR 165 A 165 A 166 1 n GLU . GLU 166 A 166 A 167 1 n ASN . ASN 167 A 167 A 168 1 n PHE . PHE 168 A 168 A 169 1 n THR . THR 169 A 169 A 170 1 n GLN . GLN 170 A 170 A 171 1 n ALA . ALA 171 A 171 A 172 1 n GLN . GLN 172 A 172 A 173 1 n LEU . LEU 173 A 173 A 174 1 n ASP . ASP 174 A 174 A 175 1 n VAL . VAL 175 A 175 A 176 1 n VAL . VAL 176 A 176 A 177 1 n LEU . LEU 177 A 177 A 178 1 n PRO . PRO 178 A 178 A 179 1 n VAL . VAL 179 A 179 A 180 1 n ARG . ARG 180 A 180 A 181 1 n LEU . LEU 181 A 181 A 182 1 n GLU . GLU 182 A 182 A 183 1 n LEU . LEU 183 A 183 A 184 1 n CYS . CYS 184 A 184 A 185 1 n LEU . LEU 185 A 185 A 186 1 n VAL . VAL 186 A 186 A 187 1 n LEU . LEU 187 A 187 A 188 1 n PHE . PHE 188 A 188 A 189 1 n PHE . PHE 189 A 189 A 190 1 n VAL . VAL 190 A 190 A 191 1 n PRO . PRO 191 A 191 A 192 1 n MET . MET 192 A 192 A 193 1 n THR . THR 193 A 193 A 194 1 n VAL . VAL 194 A 194 A 195 1 n THR . THR 195 A 195 A 196 1 n ILE . ILE 196 A 196 A 197 1 n PHE . PHE 197 A 197 A 198 1 n CYS . CYS 198 A 198 A 199 1 n TYR . TYR 199 A 199 A 200 1 n TRP . TRP 200 A 200 A 201 1 n ARG . ARG 201 A 201 A 202 1 n PHE . PHE 202 A 202 A 203 1 n VAL . VAL 203 A 203 A 204 1 n TRP . TRP 204 A 204 A 205 1 n ILE . ILE 205 A 205 A 206 1 n MET . MET 206 A 206 A 207 1 n LEU . LEU 207 A 207 A 208 1 n THR . THR 208 A 208 A 209 1 n GLN . GLN 209 A 209 A 210 1 n PRO . PRO 210 A 210 A 211 1 n HIS . HIS 211 A 211 A 212 1 n VAL . VAL 212 A 212 A 213 1 n GLY . GLY 213 A 213 A 214 1 n ALA . ALA 214 A 214 A 215 1 n GLN . GLN 215 A 215 A 216 1 n ARG . ARG 216 A 216 A 217 1 n ARG . ARG 217 A 217 A 218 1 n ARG . ARG 218 A 218 A 219 1 n ARG . ARG 219 A 219 A 220 1 n ALA . ALA 220 A 220 A 221 1 n VAL . VAL 221 A 221 A 222 1 n GLY . GLY 222 A 222 A 223 1 n LEU . LEU 223 A 223 A 224 1 n ALA . ALA 224 A 224 A 225 1 n VAL . VAL 225 A 225 A 226 1 n VAL . VAL 226 A 226 A 227 1 n THR . THR 227 A 227 A 228 1 n LEU . LEU 228 A 228 A 229 1 n LEU . LEU 229 A 229 A 230 1 n ASN . ASN 230 A 230 A 231 1 n PHE . PHE 231 A 231 A 232 1 n LEU . LEU 232 A 232 A 233 1 n VAL . VAL 233 A 233 A 234 1 n CYS . CYS 234 A 234 A 235 1 n PHE . PHE 235 A 235 A 236 1 n GLY . GLY 236 A 236 A 237 1 n PRO . PRO 237 A 237 A 238 1 n TYR . TYR 238 A 238 A 239 1 n ASN . ASN 239 A 239 A 240 1 n MET . MET 240 A 240 A 241 1 n SER . SER 241 A 241 A 242 1 n HIS . HIS 242 A 242 A 243 1 n LEU . LEU 243 A 243 A 244 1 n VAL . VAL 244 A 244 A 245 1 n GLY . GLY 245 A 245 A 246 1 n PHE . PHE 246 A 246 A 247 1 n HIS . HIS 247 A 247 A 248 1 n LEU . LEU 248 A 248 A 249 1 n ARG . ARG 249 A 249 A 250 1 n GLN . GLN 250 A 250 A 251 1 n SER . SER 251 A 251 A 252 1 n PRO . PRO 252 A 252 A 253 1 n SER . SER 253 A 253 A 254 1 n TRP . TRP 254 A 254 A 255 1 n ARG . ARG 255 A 255 A 256 1 n VAL . VAL 256 A 256 A 257 1 n GLU . GLU 257 A 257 A 258 1 n ALA . ALA 258 A 258 A 259 1 n VAL . VAL 259 A 259 A 260 1 n VAL . VAL 260 A 260 A 261 1 n PHE . PHE 261 A 261 A 262 1 n SER . SER 262 A 262 A 263 1 n SER . SER 263 A 263 A 264 1 n LEU . LEU 264 A 264 A 265 1 n ASN . ASN 265 A 265 A 266 1 n ALA . ALA 266 A 266 A 267 1 n SER . SER 267 A 267 A 268 1 n LEU . LEU 268 A 268 A 269 1 n ASP . ASP 269 A 269 A 270 1 n PRO . PRO 270 A 270 A 271 1 n LEU . LEU 271 A 271 A 272 1 n LEU . LEU 272 A 272 A 273 1 n PHE . PHE 273 A 273 A 274 1 n TYR . TYR 274 A 274 A 275 1 n PHE . PHE 275 A 275 A 276 1 n SER . SER 276 A 276 A 277 1 n SER . SER 277 A 277 A 278 1 n SER . SER 278 A 278 A 279 1 n VAL . VAL 279 A 279 A 280 1 n VAL . VAL 280 A 280 A 281 1 n ARG . ARG 281 A 281 A 282 1 n ARG . ARG 282 A 282 A 283 1 n ALA . ALA 283 A 283 A 284 1 n PHE . PHE 284 A 284 A 285 1 n GLY . GLY 285 A 285 A 286 1 n LYS . LYS 286 A 286 A 287 1 n GLY . GLY 287 A 287 A 288 1 n LEU . LEU 288 A 288 A 289 1 n LEU . LEU 289 A 289 A 290 1 n LEU . LEU 290 A 290 A 291 1 n LEU . LEU 291 A 291 A 292 1 n ARG . ARG 292 A 292 A 293 1 n ASN . ASN 293 A 293 A 294 1 n PRO . PRO 294 A 294 A 295 1 n GLY . GLY 295 A 295 A 296 1 n SER . SER 296 A 296 A 297 1 n SER . SER 297 A 297 A 298 1 n MET . MET 298 A 298 A 299 1 n LEU . LEU 299 A 299 A 300 1 n GLY . GLY 300 A 300 A 301 1 n ARG . ARG 301 A 301 A 302 1 n GLY . GLY 302 A 302 A 303 1 n ALA . ALA 303 A 303 A 304 1 n GLU . GLU 304 A 304 A 305 1 n GLU . GLU 305 A 305 A 306 1 n THR . THR 306 A 306 A 307 1 n VAL . VAL 307 A 307 A 308 1 n GLU . GLU 308 A 308 A 309 1 n GLY . GLY 309 A 309 A 310 1 n THR . THR 310 A 310 A 311 1 n LYS . LYS 311 A 311 A 312 1 n THR . THR 312 A 312 A 313 1 n ASP . ASP 313 A 313 A 314 1 n ARG . ARG 314 A 314 A 315 1 n GLY . GLY 315 A 315 A 316 1 n GLY . GLY 316 A 316 A 317 1 n SER . SER 317 A 317 A 318 1 n GLN . GLN 318 A 318 A 319 1 n THR . THR 319 A 319 A 320 1 n GLU . GLU 320 A 320 A 321 1 n GLY . GLY 321 A 321 A 322 1 n ALA . ALA 322 A 322 A 323 1 n GLN . GLN 323 A 323 A 324 1 n SER . SER 324 A 324 A 325 1 n SER . SER 325 A 325 A 326 1 n ASP . ASP 326 A 326 A 327 1 n PHE . PHE 327 A 327 A 328 1 n VAL . VAL 328 A 328 A 329 1 n THR . THR 329 A 329 A 330 1 n GLU . GLU 330 A 330 # loop_ _software.classification _software.date _software.description _software.name _software.pdbx_ordinal _software.type _software.version other ? "Structure prediction" AlphaFold 1 package v2.0 other ? "Secondary structure" dssp 2 library 4 # _struct_asym.entity_id 1 _struct_asym.id A # loop_ _struct_conf.beg_auth_asym_id _struct_conf.beg_auth_comp_id _struct_conf.beg_auth_seq_id _struct_conf.beg_label_asym_id _struct_conf.beg_label_comp_id _struct_conf.beg_label_seq_id _struct_conf.conf_type_id _struct_conf.end_auth_asym_id _struct_conf.end_auth_comp_id _struct_conf.end_auth_seq_id _struct_conf.end_label_asym_id _struct_conf.end_label_comp_id _struct_conf.end_label_seq_id _struct_conf.id _struct_conf.pdbx_beg_PDB_ins_code _struct_conf.pdbx_end_PDB_ins_code A THR 2 A THR 2 HELX_LH_PP_P A ASP 4 A ASP 4 HELX_LH_PP_P1 ? ? A TRP 5 A TRP 5 HELX_RH_AL_P A VAL 36 A VAL 36 HELX_RH_AL_P1 ? ? A ARG 37 A ARG 37 TURN_TY1_P A ARG 37 A ARG 37 TURN_TY1_P1 ? ? A GLN 38 A GLN 38 BEND A GLN 40 A GLN 40 BEND1 ? ? A PRO 43 A PRO 43 HELX_RH_AL_P A ALA 70 A ALA 70 HELX_RH_AL_P2 ? ? A SER 71 A SER 71 TURN_TY1_P A PHE 73 A PHE 73 TURN_TY1_P2 ? ? A LEU 77 A LEU 77 BEND A LEU 77 A LEU 77 BEND2 ? ? A LYS 79 A LYS 79 HELX_RH_AL_P A ALA 112 A ALA 112 HELX_RH_AL_P3 ? ? A PHE 113 A PHE 113 BEND A PHE 113 A PHE 113 BEND3 ? ? A PRO 114 A PRO 114 HELX_RH_AL_P A SER 120 A SER 120 HELX_RH_AL_P4 ? ? A PRO 123 A PRO 123 HELX_RH_AL_P A CYS 141 A CYS 141 HELX_RH_AL_P5 ? ? A THR 142 A THR 142 TURN_TY1_P A THR 142 A THR 142 TURN_TY1_P3 ? ? A ILE 143 A ILE 143 HELX_RH_AL_P A TYR 149 A TYR 149 HELX_RH_AL_P6 ? ? A THR 153 A THR 153 BEND A THR 153 A THR 153 BEND4 ? ? A GLY 157 A GLY 157 BEND A GLY 157 A GLY 157 BEND5 ? ? A GLU 159 A GLU 159 TURN_TY1_P A ASN 160 A ASN 160 TURN_TY1_P4 ? ? A CYS 164 A CYS 164 BEND A TYR 165 A TYR 165 BEND6 ? ? A ASN 167 A ASN 167 BEND A ASN 167 A ASN 167 BEND7 ? ? A GLN 170 A GLN 170 HELX_RH_AL_P A LEU 183 A LEU 183 HELX_RH_AL_P7 ? ? A CYS 184 A CYS 184 HELX_RH_PI_P A PHE 189 A PHE 189 HELX_RH_PI_P1 ? ? A VAL 190 A VAL 190 HELX_RH_AL_P A THR 208 A THR 208 HELX_RH_AL_P8 ? ? A PRO 210 A PRO 210 TURN_TY1_P A HIS 211 A HIS 211 TURN_TY1_P5 ? ? A VAL 212 A VAL 212 BEND A VAL 212 A VAL 212 BEND8 ? ? A ALA 214 A ALA 214 HELX_RH_AL_P A LEU 229 A LEU 229 HELX_RH_AL_P9 ? ? A ASN 230 A ASN 230 HELX_RH_PI_P A PHE 235 A PHE 235 HELX_RH_PI_P2 ? ? A GLY 236 A GLY 236 HELX_RH_AL_P A LEU 248 A LEU 248 HELX_RH_AL_P10 ? ? A ARG 249 A ARG 249 TURN_TY1_P A ARG 249 A ARG 249 TURN_TY1_P6 ? ? A GLN 250 A GLN 250 BEND A GLN 250 A GLN 250 BEND9 ? ? A SER 253 A SER 253 TURN_TY1_P A TRP 254 A TRP 254 TURN_TY1_P7 ? ? A ARG 255 A ARG 255 HELX_RH_AL_P A SER 276 A SER 276 HELX_RH_AL_P11 ? ? A SER 278 A SER 278 HELX_RH_AL_P A ARG 292 A ARG 292 HELX_RH_AL_P12 ? ? A PRO 294 A PRO 294 HELX_RH_3T_P A SER 297 A SER 297 HELX_RH_3T_P1 ? ? A MET 298 A MET 298 TURN_TY1_P A MET 298 A MET 298 TURN_TY1_P8 ? ? A LEU 299 A LEU 299 HELX_RH_AL_P A VAL 307 A VAL 307 HELX_RH_AL_P13 ? ? A GLU 308 A GLU 308 TURN_TY1_P A GLY 309 A GLY 309 TURN_TY1_P9 ? ? A THR 310 A THR 310 BEND A THR 310 A THR 310 BEND10 ? ? # loop_ _struct_conf_type.criteria _struct_conf_type.id DSSP HELX_LH_PP_P DSSP HELX_RH_AL_P DSSP TURN_TY1_P DSSP BEND DSSP HELX_RH_PI_P DSSP HELX_RH_3T_P # _struct_ref.db_code FFAR2_RAT _struct_ref.db_name UNP _struct_ref.entity_id 1 _struct_ref.id 1 _struct_ref.pdbx_align_begin 1 _struct_ref.pdbx_align_end 330 _struct_ref.pdbx_db_accession Q76EI6 _struct_ref.pdbx_db_isoform ? _struct_ref.pdbx_seq_one_letter_code ;MTPDWHSSLILTAYILIFLTGLPANLLALRAFVSRVRQPQPAPVHILLLNLTLADLLLLLLLPFRIVEAASNFRWYLPKI VCALTGFGFYSSIYCSTWLLAGISIERYLGVAFPVQYKLSRRPLYGVIAALVAWIMSFGHCTIVIIVQYLNSTEQVGTEN QITCYENFTQAQLDVVLPVRLELCLVLFFVPMTVTIFCYWRFVWIMLTQPHVGAQRRRRAVGLAVVTLLNFLVCFGPYNM SHLVGFHLRQSPSWRVEAVVFSSLNASLDPLLFYFSSSVVRRAFGKGLLLLRNPGSSMLGRGAEETVEGTKTDRGGSQTE GAQSSDFVTE ; # _struct_ref_seq.align_id 1 _struct_ref_seq.db_align_beg 1 _struct_ref_seq.db_align_end 330 _struct_ref_seq.pdbx_PDB_id_code AF-Q76EI6-F1 _struct_ref_seq.pdbx_auth_seq_align_beg 1 _struct_ref_seq.pdbx_auth_seq_align_end 330 _struct_ref_seq.pdbx_db_accession Q76EI6 _struct_ref_seq.pdbx_db_align_beg_ins_code ? _struct_ref_seq.pdbx_db_align_end_ins_code ? _struct_ref_seq.pdbx_seq_align_beg_ins_code ? _struct_ref_seq.pdbx_seq_align_end_ins_code ? _struct_ref_seq.pdbx_strand_id A _struct_ref_seq.ref_id 1 _struct_ref_seq.seq_align_beg 1 _struct_ref_seq.seq_align_end 330 # loop_ _atom_site.group_PDB _atom_site.id _atom_site.type_symbol _atom_site.label_atom_id _atom_site.label_alt_id _atom_site.label_comp_id _atom_site.label_asym_id _atom_site.label_entity_id _atom_site.label_seq_id _atom_site.pdbx_PDB_ins_code _atom_site.Cartn_x _atom_site.Cartn_y _atom_site.Cartn_z _atom_site.occupancy _atom_site.B_iso_or_equiv _atom_site.pdbx_formal_charge _atom_site.auth_seq_id _atom_site.auth_comp_id _atom_site.auth_asym_id _atom_site.auth_atom_id _atom_site.pdbx_PDB_model_num _atom_site.pdbx_sifts_xref_db_acc _atom_site.pdbx_sifts_xref_db_name _atom_site.pdbx_sifts_xref_db_num _atom_site.pdbx_sifts_xref_db_res ATOM 1 N N . MET A 1 1 ? -19.260 -28.333 17.612 1.0 44.66 ? 1 MET A N 1 Q76EI6 UNP 1 M ATOM 2 C CA . MET A 1 1 ? -19.262 -27.174 16.696 1.0 44.66 ? 1 MET A CA 1 Q76EI6 UNP 1 M ATOM 3 C C . MET A 1 1 ? -18.441 -27.564 15.488 1.0 44.66 ? 1 MET A C 1 Q76EI6 UNP 1 M ATOM 4 C CB . MET A 1 1 ? -18.672 -25.925 17.373 1.0 44.66 ? 1 MET A CB 1 Q76EI6 UNP 1 M ATOM 5 O O . MET A 1 1 ? -17.253 -27.810 15.642 1.0 44.66 ? 1 MET A O 1 Q76EI6 UNP 1 M ATOM 6 C CG . MET A 1 1 ? -19.700 -25.234 18.275 1.0 44.66 ? 1 MET A CG 1 Q76EI6 UNP 1 M ATOM 7 S SD . MET A 1 1 ? -18.986 -23.983 19.371 1.0 44.66 ? 1 MET A SD 1 Q76EI6 UNP 1 M ATOM 8 C CE . MET A 1 1 ? -20.494 -23.381 20.177 1.0 44.66 ? 1 MET A CE 1 Q76EI6 UNP 1 M ATOM 9 N N . THR A 1 2 ? -19.071 -27.735 14.329 1.0 47.59 ? 2 THR A N 1 Q76EI6 UNP 2 T ATOM 10 C CA . THR A 1 2 ? -18.341 -27.813 13.057 1.0 47.59 ? 2 THR A CA 1 Q76EI6 UNP 2 T ATOM 11 C C . THR A 1 2 ? -17.569 -26.504 12.888 1.0 47.59 ? 2 THR A C 1 Q76EI6 UNP 2 T ATOM 12 C CB . THR A 1 2 ? -19.330 -27.978 11.891 1.0 47.59 ? 2 THR A CB 1 Q76EI6 UNP 2 T ATOM 13 O O . THR A 1 2 ? -18.163 -25.460 13.156 1.0 47.59 ? 2 THR A O 1 Q76EI6 UNP 2 T ATOM 14 C CG2 . THR A 1 2 ? -19.902 -29.397 11.866 1.0 47.59 ? 2 THR A CG2 1 Q76EI6 UNP 2 T ATOM 15 O OG1 . THR A 1 2 ? -20.428 -27.107 12.062 1.0 47.59 ? 2 THR A OG1 1 Q76EI6 UNP 2 T ATOM 16 N N . PRO A 1 3 ? -16.281 -26.512 12.506 1.0 51.19 ? 3 PRO A N 1 Q76EI6 UNP 3 P ATOM 17 C CA . PRO A 1 3 ? -15.610 -25.279 12.126 1.0 51.19 ? 3 PRO A CA 1 Q76EI6 UNP 3 P ATOM 18 C C . PRO A 1 3 ? -16.439 -24.629 11.022 1.0 51.19 ? 3 PRO A C 1 Q76EI6 UNP 3 P ATOM 19 C CB . PRO A 1 3 ? -14.215 -25.680 11.627 1.0 51.19 ? 3 PRO A CB 1 Q76EI6 UNP 3 P ATOM 20 O O . PRO A 1 3 ? -16.725 -25.283 10.015 1.0 51.19 ? 3 PRO A O 1 Q76EI6 UNP 3 P ATOM 21 C CG . PRO A 1 3 ? -14.017 -27.099 12.159 1.0 51.19 ? 3 PRO A CG 1 Q76EI6 UNP 3 P ATOM 22 C CD . PRO A 1 3 ? -15.432 -27.661 12.260 1.0 51.19 ? 3 PRO A CD 1 Q76EI6 UNP 3 P ATOM 23 N N . ASP A 1 4 ? -16.849 -23.377 11.202 1.0 73.64 ? 4 ASP A N 1 Q76EI6 UNP 4 D ATOM 24 C CA . ASP A 1 4 ? -17.422 -22.631 10.091 1.0 73.64 ? 4 ASP A CA 1 Q76EI6 UNP 4 D ATOM 25 C C . ASP A 1 4 ? -16.344 -22.595 9.004 1.0 73.64 ? 4 ASP A C 1 Q76EI6 UNP 4 D ATOM 26 C CB . ASP A 1 4 ? -17.868 -21.228 10.531 1.0 73.64 ? 4 ASP A CB 1 Q76EI6 UNP 4 D ATOM 27 O O . ASP A 1 4 ? -15.232 -22.104 9.228 1.0 73.64 ? 4 ASP A O 1 Q76EI6 UNP 4 D ATOM 28 C CG . ASP A 1 4 ? -19.101 -21.255 11.442 1.0 73.64 ? 4 ASP A CG 1 Q76EI6 UNP 4 D ATOM 29 O OD1 . ASP A 1 4 ? -19.981 -22.113 11.201 1.0 73.64 ? 4 ASP A OD1 1 Q76EI6 UNP 4 D ATOM 30 O OD2 . ASP A 1 4 ? -19.144 -20.417 12.368 1.0 73.64 ? 4 ASP A OD2 1 Q76EI6 UNP 4 D ATOM 31 N N . TRP A 1 5 ? -16.635 -23.179 7.838 1.0 78.47 ? 5 TRP A N 1 Q76EI6 UNP 5 W ATOM 32 C CA . TRP A 1 5 ? -15.700 -23.245 6.706 1.0 78.47 ? 5 TRP A CA 1 Q76EI6 UNP 5 W ATOM 33 C C . TRP A 1 5 ? -15.074 -21.876 6.411 1.0 78.47 ? 5 TRP A C 1 Q76EI6 UNP 5 W ATOM 34 C CB . TRP A 1 5 ? -16.461 -23.747 5.474 1.0 78.47 ? 5 TRP A CB 1 Q76EI6 UNP 5 W ATOM 35 O O . TRP A 1 5 ? -13.886 -21.771 6.111 1.0 78.47 ? 5 TRP A O 1 Q76EI6 UNP 5 W ATOM 36 C CG . TRP A 1 5 ? -16.777 -25.209 5.485 1.0 78.47 ? 5 TRP A CG 1 Q76EI6 UNP 5 W ATOM 37 C CD1 . TRP A 1 5 ? -17.957 -25.780 5.817 1.0 78.47 ? 5 TRP A CD1 1 Q76EI6 UNP 5 W ATOM 38 C CD2 . TRP A 1 5 ? -15.883 -26.306 5.138 1.0 78.47 ? 5 TRP A CD2 1 Q76EI6 UNP 5 W ATOM 39 C CE2 . TRP A 1 5 ? -16.598 -27.533 5.272 1.0 78.47 ? 5 TRP A CE2 1 Q76EI6 UNP 5 W ATOM 40 C CE3 . TRP A 1 5 ? -14.537 -26.382 4.716 1.0 78.47 ? 5 TRP A CE3 1 Q76EI6 UNP 5 W ATOM 41 N NE1 . TRP A 1 5 ? -17.855 -27.153 5.693 1.0 78.47 ? 5 TRP A NE1 1 Q76EI6 UNP 5 W ATOM 42 C CH2 . TRP A 1 5 ? -14.669 -28.818 4.576 1.0 78.47 ? 5 TRP A CH2 1 Q76EI6 UNP 5 W ATOM 43 C CZ2 . TRP A 1 5 ? -16.010 -28.776 4.997 1.0 78.47 ? 5 TRP A CZ2 1 Q76EI6 UNP 5 W ATOM 44 C CZ3 . TRP A 1 5 ? -13.936 -27.624 4.438 1.0 78.47 ? 5 TRP A CZ3 1 Q76EI6 UNP 5 W ATOM 45 N N . HIS A 1 6 ? -15.874 -20.828 6.594 1.0 81.56 ? 6 HIS A N 1 Q76EI6 UNP 6 H ATOM 46 C CA . HIS A 1 6 ? -15.485 -19.430 6.524 1.0 81.56 ? 6 HIS A CA 1 Q76EI6 UNP 6 H ATOM 47 C C . HIS A 1 6 ? -14.336 -19.062 7.489 1.0 81.56 ? 6 HIS A C 1 Q76EI6 UNP 6 H ATOM 48 C CB . HIS A 1 6 ? -16.761 -18.630 6.801 1.0 81.56 ? 6 HIS A CB 1 Q76EI6 UNP 6 H ATOM 49 O O . HIS A 1 6 ? -13.286 -18.589 7.048 1.0 81.56 ? 6 HIS A O 1 Q76EI6 UNP 6 H ATOM 50 C CG . HIS A 1 6 ? -16.513 -17.163 6.733 1.0 81.56 ? 6 HIS A CG 1 Q76EI6 UNP 6 H ATOM 51 C CD2 . HIS A 1 6 ? -16.468 -16.304 7.797 1.0 81.56 ? 6 HIS A CD2 1 Q76EI6 UNP 6 H ATOM 52 N ND1 . HIS A 1 6 ? -16.162 -16.459 5.609 1.0 81.56 ? 6 HIS A ND1 1 Q76EI6 UNP 6 H ATOM 53 C CE1 . HIS A 1 6 ? -15.900 -15.209 6.002 1.0 81.56 ? 6 HIS A CE1 1 Q76EI6 UNP 6 H ATOM 54 N NE2 . HIS A 1 6 ? -16.066 -15.064 7.320 1.0 81.56 ? 6 HIS A NE2 1 Q76EI6 UNP 6 H ATOM 55 N N . SER A 1 7 ? -14.482 -19.361 8.784 1.0 83.25 ? 7 SER A N 1 Q76EI6 UNP 7 S ATOM 56 C CA . SER A 1 7 ? -13.451 -19.129 9.807 1.0 83.25 ? 7 SER A CA 1 Q76EI6 UNP 7 S ATOM 57 C C . SER A 1 7 ? -12.173 -19.915 9.514 1.0 83.25 ? 7 SER A C 1 Q76EI6 UNP 7 S ATOM 58 C CB . SER A 1 7 ? -13.989 -19.523 11.191 1.0 83.25 ? 7 SER A CB 1 Q76EI6 UNP 7 S ATOM 59 O O . SER A 1 7 ? -11.070 -19.396 9.675 1.0 83.25 ? 7 SER A O 1 Q76EI6 UNP 7 S ATOM 60 O OG . SER A 1 7 ? -15.188 -18.822 11.457 1.0 83.25 ? 7 SER A OG 1 Q76EI6 UNP 7 S ATOM 61 N N . SER A 1 8 ? -12.307 -21.146 9.011 1.0 89.35 ? 8 SER A N 1 Q76EI6 UNP 8 S ATOM 62 C CA . SER A 1 8 ? -11.162 -22.000 8.667 1.0 89.35 ? 8 SER A CA 1 Q76EI6 UNP 8 S ATOM 63 C C . SER A 1 8 ? -10.354 -21.468 7.477 1.0 89.35 ? 8 SER A C 1 Q76EI6 UNP 8 S ATOM 64 C CB . SER A 1 8 ? -11.644 -23.424 8.391 1.0 89.35 ? 8 SER A CB 1 Q76EI6 UNP 8 S ATOM 65 O O . SER A 1 8 ? -9.121 -21.521 7.500 1.0 89.35 ? 8 SER A O 1 Q76EI6 UNP 8 S ATOM 66 O OG . SER A 1 8 ? -12.159 -23.978 9.584 1.0 89.35 ? 8 SER A OG 1 Q76EI6 UNP 8 S ATOM 67 N N . LEU A 1 9 ? -11.014 -20.908 6.457 1.0 92.86 ? 9 LEU A N 1 Q76EI6 UNP 9 L ATOM 68 C CA . LEU A 1 9 ? -10.339 -20.278 5.318 1.0 92.86 ? 9 LEU A CA 1 Q76EI6 UNP 9 L ATOM 69 C C . LEU A 1 9 ? -9.561 -19.028 5.740 1.0 92.86 ? 9 LEU A C 1 Q76EI6 UNP 9 L ATOM 70 C CB . LEU A 1 9 ? -11.370 -19.931 4.230 1.0 92.86 ? 9 LEU A CB 1 Q76EI6 UNP 9 L ATOM 71 O O . LEU A 1 9 ? -8.390 -18.890 5.385 1.0 92.86 ? 9 LEU A O 1 Q76EI6 UNP 9 L ATOM 72 C CG . LEU A 1 9 ? -11.887 -21.144 3.437 1.0 92.86 ? 9 LEU A CG 1 Q76EI6 UNP 9 L ATOM 73 C CD1 . LEU A 1 9 ? -13.056 -20.709 2.554 1.0 92.86 ? 9 LEU A CD1 1 Q76EI6 UNP 9 L ATOM 74 C CD2 . LEU A 1 9 ? -10.804 -21.748 2.538 1.0 92.86 ? 9 LEU A CD2 1 Q76EI6 UNP 9 L ATOM 75 N N . ILE A 1 10 ? -10.180 -18.151 6.534 1.0 93.88 ? 10 ILE A N 1 Q76EI6 UNP 10 I ATOM 76 C CA . ILE A 1 10 ? -9.542 -16.923 7.030 1.0 93.88 ? 10 ILE A CA 1 Q76EI6 UNP 10 I ATOM 77 C C . ILE A 1 10 ? -8.353 -17.253 7.935 1.0 93.88 ? 10 ILE A C 1 Q76EI6 UNP 10 I ATOM 78 C CB . ILE A 1 10 ? -10.588 -16.038 7.742 1.0 93.88 ? 10 ILE A CB 1 Q76EI6 UNP 10 I ATOM 79 O O . ILE A 1 10 ? -7.269 -16.693 7.764 1.0 93.88 ? 10 ILE A O 1 Q76EI6 UNP 10 I ATOM 80 C CG1 . ILE A 1 10 ? -11.563 -15.489 6.676 1.0 93.88 ? 10 ILE A CG1 1 Q76EI6 UNP 10 I ATOM 81 C CG2 . ILE A 1 10 ? -9.892 -14.906 8.526 1.0 93.88 ? 10 ILE A CG2 1 Q76EI6 UNP 10 I ATOM 82 C CD1 . ILE A 1 10 ? -12.785 -14.777 7.246 1.0 93.88 ? 10 ILE A CD1 1 Q76EI6 UNP 10 I ATOM 83 N N . LEU A 1 11 ? -8.530 -18.209 8.849 1.0 95.46 ? 11 LEU A N 1 Q76EI6 UNP 11 L ATOM 84 C CA . LEU A 1 11 ? -7.462 -18.698 9.715 1.0 95.46 ? 11 LEU A CA 1 Q76EI6 UNP 11 L ATOM 85 C C . LEU A 1 11 ? -6.271 -19.210 8.894 1.0 95.46 ? 11 LEU A C 1 Q76EI6 UNP 11 L ATOM 86 C CB . LEU A 1 11 ? -8.048 -19.797 10.618 1.0 95.46 ? 11 LEU A CB 1 Q76EI6 UNP 11 L ATOM 87 O O . LEU A 1 11 ? -5.133 -18.800 9.124 1.0 95.46 ? 11 LEU A O 1 Q76EI6 UNP 11 L ATOM 88 C CG . LEU A 1 11 ? -7.017 -20.475 11.534 1.0 95.46 ? 11 LEU A CG 1 Q76EI6 UNP 11 L ATOM 89 C CD1 . LEU A 1 11 ? -6.402 -19.479 12.512 1.0 95.46 ? 11 LEU A CD1 1 Q76EI6 UNP 11 L ATOM 90 C CD2 . LEU A 1 11 ? -7.687 -21.595 12.324 1.0 95.46 ? 11 LEU A CD2 1 Q76EI6 UNP 11 L ATOM 91 N N . THR A 1 12 ? -6.538 -20.067 7.905 1.0 96.21 ? 12 THR A N 1 Q76EI6 UNP 12 T ATOM 92 C CA . THR A 1 12 ? -5.502 -20.623 7.024 1.0 96.21 ? 12 THR A CA 1 Q76EI6 UNP 12 T ATOM 93 C C . THR A 1 12 ? -4.781 -19.515 6.258 1.0 96.21 ? 12 THR A C 1 Q76EI6 UNP 12 T ATOM 94 C CB . THR A 1 12 ? -6.099 -21.637 6.037 1.0 96.21 ? 12 THR A CB 1 Q76EI6 UNP 12 T ATOM 95 O O . THR A 1 12 ? -3.551 -19.504 6.207 1.0 96.21 ? 12 THR A O 1 Q76EI6 UNP 12 T ATOM 96 C CG2 . THR A 1 12 ? -5.027 -22.309 5.178 1.0 96.21 ? 12 THR A CG2 1 Q76EI6 UNP 12 T ATOM 97 O OG1 . THR A 1 12 ? -6.751 -22.665 6.745 1.0 96.21 ? 12 THR A OG1 1 Q76EI6 UNP 12 T ATOM 98 N N . ALA A 1 13 ? -5.521 -18.549 5.709 1.0 96.78 ? 13 ALA A N 1 Q76EI6 UNP 13 A ATOM 99 C CA . ALA A 1 13 ? -4.944 -17.424 4.986 1.0 96.78 ? 13 ALA A CA 1 Q76EI6 UNP 13 A ATOM 100 C C . ALA A 1 13 ? -4.005 -16.594 5.874 1.0 96.78 ? 13 ALA A C 1 Q76EI6 UNP 13 A ATOM 101 C CB . ALA A 1 13 ? -6.079 -16.579 4.403 1.0 96.78 ? 13 ALA A CB 1 Q76EI6 UNP 13 A ATOM 102 O O . ALA A 1 13 ? -2.872 -16.330 5.475 1.0 96.78 ? 13 ALA A O 1 Q76EI6 UNP 13 A ATOM 103 N N . TYR A 1 14 ? -4.416 -16.248 7.098 1.0 97.63 ? 14 TYR A N 1 Q76EI6 UNP 14 Y ATOM 104 C CA . TYR A 1 14 ? -3.557 -15.507 8.024 1.0 97.63 ? 14 TYR A CA 1 Q76EI6 UNP 14 Y ATOM 105 C C . TYR A 1 14 ? -2.297 -16.278 8.424 1.0 97.63 ? 14 TYR A C 1 Q76EI6 UNP 14 Y ATOM 106 C CB . TYR A 1 14 ? -4.345 -15.094 9.272 1.0 97.63 ? 14 TYR A CB 1 Q76EI6 UNP 14 Y ATOM 107 O O . TYR A 1 14 ? -1.218 -15.686 8.470 1.0 97.63 ? 14 TYR A O 1 Q76EI6 UNP 14 Y ATOM 108 C CG . TYR A 1 14 ? -5.376 -13.994 9.097 1.0 97.63 ? 14 TYR A CG 1 Q76EI6 UNP 14 Y ATOM 109 C CD1 . TYR A 1 14 ? -5.139 -12.912 8.224 1.0 97.63 ? 14 TYR A CD1 1 Q76EI6 UNP 14 Y ATOM 110 C CD2 . TYR A 1 14 ? -6.538 -14.001 9.894 1.0 97.63 ? 14 TYR A CD2 1 Q76EI6 UNP 14 Y ATOM 111 C CE1 . TYR A 1 14 ? -6.041 -11.838 8.167 1.0 97.63 ? 14 TYR A CE1 1 Q76EI6 UNP 14 Y ATOM 112 C CE2 . TYR A 1 14 ? -7.461 -12.940 9.815 1.0 97.63 ? 14 TYR A CE2 1 Q76EI6 UNP 14 Y ATOM 113 O OH . TYR A 1 14 ? -8.089 -10.825 8.846 1.0 97.63 ? 14 TYR A OH 1 Q76EI6 UNP 14 Y ATOM 114 C CZ . TYR A 1 14 ? -7.210 -11.854 8.949 1.0 97.63 ? 14 TYR A CZ 1 Q76EI6 UNP 14 Y ATOM 115 N N . ILE A 1 15 ? -2.396 -17.592 8.652 1.0 97.79 ? 15 ILE A N 1 Q76EI6 UNP 15 I ATOM 116 C CA . ILE A 1 15 ? -1.224 -18.432 8.937 1.0 97.79 ? 15 ILE A CA 1 Q76EI6 UNP 15 I ATOM 117 C C . ILE A 1 15 ? -0.252 -18.411 7.749 1.0 97.79 ? 15 ILE A C 1 Q76EI6 UNP 15 I ATOM 118 C CB . ILE A 1 15 ? -1.661 -19.867 9.313 1.0 97.79 ? 15 ILE A CB 1 Q76EI6 UNP 15 I ATOM 119 O O . ILE A 1 15 ? 0.944 -18.194 7.938 1.0 97.79 ? 15 ILE A O 1 Q76EI6 UNP 15 I ATOM 120 C CG1 . ILE A 1 15 ? -2.380 -19.861 10.683 1.0 97.79 ? 15 ILE A CG1 1 Q76EI6 UNP 15 I ATOM 121 C CG2 . ILE A 1 15 ? -0.452 -20.823 9.358 1.0 97.79 ? 15 ILE A CG2 1 Q76EI6 UNP 15 I ATOM 122 C CD1 . ILE A 1 15 ? -3.115 -21.169 11.001 1.0 97.79 ? 15 ILE A CD1 1 Q76EI6 UNP 15 I ATOM 123 N N . LEU A 1 16 ? -0.746 -18.579 6.519 1.0 97.70 ? 16 LEU A N 1 Q76EI6 UNP 16 L ATOM 124 C CA . LEU A 1 16 ? 0.099 -18.549 5.321 1.0 97.70 ? 16 LEU A CA 1 Q76EI6 UNP 16 L ATOM 125 C C . LEU A 1 16 ? 0.754 -17.179 5.104 1.0 97.70 ? 16 LEU A C 1 Q76EI6 UNP 16 L ATOM 126 C CB . LEU A 1 16 ? -0.731 -18.956 4.093 1.0 97.70 ? 16 LEU A CB 1 Q76EI6 UNP 16 L ATOM 127 O O . LEU A 1 16 ? 1.947 -17.113 4.801 1.0 97.70 ? 16 LEU A O 1 Q76EI6 UNP 16 L ATOM 128 C CG . LEU A 1 16 ? -1.164 -20.433 4.067 1.0 97.70 ? 16 LEU A CG 1 Q76EI6 UNP 16 L ATOM 129 C CD1 . LEU A 1 16 ? -2.036 -20.671 2.835 1.0 97.70 ? 16 LEU A CD1 1 Q76EI6 UNP 16 L ATOM 130 C CD2 . LEU A 1 16 ? 0.026 -21.394 4.011 1.0 97.70 ? 16 LEU A CD2 1 Q76EI6 UNP 16 L ATOM 131 N N . ILE A 1 17 ? 0.009 -16.089 5.303 1.0 97.98 ? 17 ILE A N 1 Q76EI6 UNP 17 I ATOM 132 C CA . ILE A 1 17 ? 0.532 -14.716 5.235 1.0 97.98 ? 17 ILE A CA 1 Q76EI6 UNP 17 I ATOM 133 C C . ILE A 1 17 ? 1.640 -14.520 6.266 1.0 97.98 ? 17 ILE A C 1 Q76EI6 UNP 17 I ATOM 134 C CB . ILE A 1 17 ? -0.608 -13.695 5.445 1.0 97.98 ? 17 ILE A CB 1 Q76EI6 UNP 17 I ATOM 135 O O . ILE A 1 17 ? 2.698 -13.995 5.928 1.0 97.98 ? 17 ILE A O 1 Q76EI6 UNP 17 I ATOM 136 C CG1 . ILE A 1 17 ? -1.540 -13.705 4.220 1.0 97.98 ? 17 ILE A CG1 1 Q76EI6 UNP 17 I ATOM 137 C CG2 . ILE A 1 17 ? -0.070 -12.264 5.650 1.0 97.98 ? 17 ILE A CG2 1 Q76EI6 UNP 17 I ATOM 138 C CD1 . ILE A 1 17 ? -2.896 -13.031 4.463 1.0 97.98 ? 17 ILE A CD1 1 Q76EI6 UNP 17 I ATOM 139 N N . PHE A 1 18 ? 1.440 -14.977 7.503 1.0 98.00 ? 18 PHE A N 1 Q76EI6 UNP 18 F ATOM 140 C CA . PHE A 1 18 ? 2.448 -14.870 8.553 1.0 98.00 ? 18 PHE A CA 1 Q76EI6 UNP 18 F ATOM 141 C C . PHE A 1 18 ? 3.726 -15.643 8.198 1.0 98.00 ? 18 PHE A C 1 Q76EI6 UNP 18 F ATOM 142 C CB . PHE A 1 18 ? 1.856 -15.368 9.876 1.0 98.00 ? 18 PHE A CB 1 Q76EI6 UNP 18 F ATOM 143 O O . PHE A 1 18 ? 4.823 -15.082 8.228 1.0 98.00 ? 18 PHE A O 1 Q76EI6 UNP 18 F ATOM 144 C CG . PHE A 1 18 ? 2.803 -15.197 11.042 1.0 98.00 ? 18 PHE A CG 1 Q76EI6 UNP 18 F ATOM 145 C CD1 . PHE A 1 18 ? 3.506 -16.308 11.542 1.0 98.00 ? 18 PHE A CD1 1 Q76EI6 UNP 18 F ATOM 146 C CD2 . PHE A 1 18 ? 2.998 -13.926 11.614 1.0 98.00 ? 18 PHE A CD2 1 Q76EI6 UNP 18 F ATOM 147 C CE1 . PHE A 1 18 ? 4.387 -16.154 12.626 1.0 98.00 ? 18 PHE A CE1 1 Q76EI6 UNP 18 F ATOM 148 C CE2 . PHE A 1 18 ? 3.877 -13.774 12.700 1.0 98.00 ? 18 PHE A CE2 1 Q76EI6 UNP 18 F ATOM 149 C CZ . PHE A 1 18 ? 4.563 -14.889 13.212 1.0 98.00 ? 18 PHE A CZ 1 Q76EI6 UNP 18 F ATOM 150 N N . LEU A 1 19 ? 3.586 -16.916 7.811 1.0 97.37 ? 19 LEU A N 1 Q76EI6 UNP 19 L ATOM 151 C CA . LEU A 1 19 ? 4.713 -17.807 7.519 1.0 97.37 ? 19 LEU A CA 1 Q76EI6 UNP 19 L ATOM 152 C C . LEU A 1 19 ? 5.525 -17.366 6.298 1.0 97.37 ? 19 LEU A C 1 Q76EI6 UNP 19 L ATOM 153 C CB . LEU A 1 19 ? 4.190 -19.239 7.305 1.0 97.37 ? 19 LEU A CB 1 Q76EI6 UNP 19 L ATOM 154 O O . LEU A 1 19 ? 6.736 -17.575 6.261 1.0 97.37 ? 19 LEU A O 1 Q76EI6 UNP 19 L ATOM 155 C CG . LEU A 1 19 ? 3.663 -19.937 8.572 1.0 97.37 ? 19 LEU A CG 1 Q76EI6 UNP 19 L ATOM 156 C CD1 . LEU A 1 19 ? 3.129 -21.321 8.200 1.0 97.37 ? 19 LEU A CD1 1 Q76EI6 UNP 19 L ATOM 157 C CD2 . LEU A 1 19 ? 4.747 -20.110 9.638 1.0 97.37 ? 19 LEU A CD2 1 Q76EI6 UNP 19 L ATOM 158 N N . THR A 1 20 ? 4.880 -16.759 5.303 1.0 95.67 ? 20 THR A N 1 Q76EI6 UNP 20 T ATOM 159 C CA . THR A 1 20 ? 5.558 -16.270 4.093 1.0 95.67 ? 20 THR A CA 1 Q76EI6 UNP 20 T ATOM 160 C C . THR A 1 20 ? 6.078 -14.844 4.260 1.0 95.67 ? 20 THR A C 1 Q76EI6 UNP 20 T ATOM 161 C CB . THR A 1 20 ? 4.645 -16.365 2.863 1.0 95.67 ? 20 THR A CB 1 Q76EI6 UNP 20 T ATOM 162 O O . THR A 1 20 ? 7.219 -14.551 3.895 1.0 95.67 ? 20 THR A O 1 Q76EI6 UNP 20 T ATOM 163 C CG2 . THR A 1 20 ? 4.291 -17.811 2.515 1.0 95.67 ? 20 THR A CG2 1 Q76EI6 UNP 20 T ATOM 164 O OG1 . THR A 1 20 ? 3.442 -15.666 3.065 1.0 95.67 ? 20 THR A OG1 1 Q76EI6 UNP 20 T ATOM 165 N N . GLY A 1 21 ? 5.274 -13.962 4.854 1.0 96.91 ? 21 GLY A N 1 Q76EI6 UNP 21 G ATOM 166 C CA . GLY A 1 21 ? 5.574 -12.546 5.018 1.0 96.91 ? 21 GLY A CA 1 Q76EI6 UNP 21 G ATOM 167 C C . GLY A 1 21 ? 6.677 -12.281 6.037 1.0 96.91 ? 21 GLY A C 1 Q76EI6 UNP 21 G ATOM 168 O O . GLY A 1 21 ? 7.576 -11.488 5.757 1.0 96.91 ? 21 GLY A O 1 Q76EI6 UNP 21 G ATOM 169 N N . LEU A 1 22 ? 6.671 -12.953 7.195 1.0 97.08 ? 22 LEU A N 1 Q76EI6 UNP 22 L ATOM 170 C CA . LEU A 1 22 ? 7.627 -12.661 8.269 1.0 97.08 ? 22 LEU A CA 1 Q76EI6 UNP 22 L ATOM 171 C C . LEU A 1 22 ? 9.088 -12.934 7.870 1.0 97.08 ? 22 LEU A C 1 Q76EI6 UNP 22 L ATOM 172 C CB . LEU A 1 22 ? 7.173 -13.322 9.586 1.0 97.08 ? 22 LEU A CB 1 Q76EI6 UNP 22 L ATOM 173 O O . LEU A 1 22 ? 9.897 -12.005 7.956 1.0 97.08 ? 22 LEU A O 1 Q76EI6 UNP 22 L ATOM 174 C CG . LEU A 1 22 ? 8.109 -13.033 10.771 1.0 97.08 ? 22 LEU A CG 1 Q76EI6 UNP 22 L ATOM 175 C CD1 . LEU A 1 22 ? 8.041 -11.562 11.187 1.0 97.08 ? 22 LEU A CD1 1 Q76EI6 UNP 22 L ATOM 176 C CD2 . LEU A 1 22 ? 7.727 -13.894 11.969 1.0 97.08 ? 22 LEU A CD2 1 Q76EI6 UNP 22 L ATOM 177 N N . PRO A 1 23 ? 9.471 -14.123 7.367 1.0 95.16 ? 23 PRO A N 1 Q76EI6 UNP 23 P ATOM 178 C CA . PRO A 1 23 ? 10.856 -14.367 6.966 1.0 95.16 ? 23 PRO A CA 1 Q76EI6 UNP 23 P ATOM 179 C C . PRO A 1 23 ? 11.307 -13.441 5.831 1.0 95.16 ? 23 PRO A C 1 Q76EI6 UNP 23 P ATOM 180 C CB . PRO A 1 23 ? 10.909 -15.840 6.540 1.0 95.16 ? 23 PRO A CB 1 Q76EI6 UNP 23 P ATOM 181 O O . PRO A 1 23 ? 12.440 -12.949 5.833 1.0 95.16 ? 23 PRO A O 1 Q76EI6 UNP 23 P ATOM 182 C CG . PRO A 1 23 ? 9.707 -16.468 7.242 1.0 95.16 ? 23 PRO A CG 1 Q76EI6 UNP 23 P ATOM 183 C CD . PRO A 1 23 ? 8.685 -15.339 7.209 1.0 95.16 ? 23 PRO A CD 1 Q76EI6 UNP 23 P ATOM 184 N N . ALA A 1 24 ? 10.417 -13.170 4.871 1.0 93.93 ? 24 ALA A N 1 Q76EI6 UNP 24 A ATOM 185 C CA . ALA A 1 24 ? 10.728 -12.331 3.724 1.0 93.93 ? 24 ALA A CA 1 Q76EI6 UNP 24 A ATOM 186 C C . ALA A 1 24 ? 10.962 -10.865 4.126 1.0 93.93 ? 24 ALA A C 1 Q76EI6 UNP 24 A ATOM 187 C CB . ALA A 1 24 ? 9.606 -12.493 2.699 1.0 93.93 ? 24 ALA A CB 1 Q76EI6 UNP 24 A ATOM 188 O O . ALA A 1 24 ? 11.937 -10.256 3.674 1.0 93.93 ? 24 ALA A O 1 Q76EI6 UNP 24 A ATOM 189 N N . ASN A 1 25 ? 10.141 -10.321 5.029 1.0 95.97 ? 25 ASN A N 1 Q76EI6 UNP 25 N ATOM 190 C CA . ASN A 1 25 ? 10.301 -8.962 5.543 1.0 95.97 ? 25 ASN A CA 1 Q76EI6 UNP 25 N ATOM 191 C C . ASN A 1 25 ? 11.479 -8.825 6.510 1.0 95.97 ? 25 ASN A C 1 Q76EI6 UNP 25 N ATOM 192 C CB . ASN A 1 25 ? 8.988 -8.469 6.158 1.0 95.97 ? 25 ASN A CB 1 Q76EI6 UNP 25 N ATOM 193 O O . ASN A 1 25 ? 12.167 -7.809 6.476 1.0 95.97 ? 25 ASN A O 1 Q76EI6 UNP 25 N ATOM 194 C CG . ASN A 1 25 ? 8.046 -8.051 5.053 1.0 95.97 ? 25 ASN A CG 1 Q76EI6 UNP 25 N ATOM 195 N ND2 . ASN A 1 25 ? 7.080 -8.871 4.736 1.0 95.97 ? 25 ASN A ND2 1 Q76EI6 UNP 25 N ATOM 196 O OD1 . ASN A 1 25 ? 8.272 -7.047 4.409 1.0 95.97 ? 25 ASN A OD1 1 Q76EI6 UNP 25 N ATOM 197 N N . LEU A 1 26 ? 11.816 -9.848 7.301 1.0 95.92 ? 26 LEU A N 1 Q76EI6 UNP 26 L ATOM 198 C CA . LEU A 1 26 ? 13.044 -9.837 8.110 1.0 95.92 ? 26 LEU A CA 1 Q76EI6 UNP 26 L ATOM 199 C C . LEU A 1 26 ? 14.308 -9.808 7.233 1.0 95.92 ? 26 LEU A C 1 Q76EI6 UNP 26 L ATOM 200 C CB . LEU A 1 26 ? 13.056 -11.056 9.046 1.0 95.92 ? 26 LEU A CB 1 Q76EI6 UNP 26 L ATOM 201 O O . LEU A 1 26 ? 15.265 -9.078 7.517 1.0 95.92 ? 26 LEU A O 1 Q76EI6 UNP 26 L ATOM 202 C CG . LEU A 1 26 ? 12.043 -10.983 10.204 1.0 95.92 ? 26 LEU A CG 1 Q76EI6 UNP 26 L ATOM 203 C CD1 . LEU A 1 26 ? 12.065 -12.309 10.964 1.0 95.92 ? 26 LEU A CD1 1 Q76EI6 UNP 26 L ATOM 204 C CD2 . LEU A 1 26 ? 12.365 -9.855 11.186 1.0 95.92 ? 26 LEU A CD2 1 Q76EI6 UNP 26 L ATOM 205 N N . LEU A 1 27 ? 14.309 -10.553 6.123 1.0 93.72 ? 27 LEU A N 1 Q76EI6 UNP 27 L ATOM 206 C CA . LEU A 1 27 ? 15.398 -10.499 5.148 1.0 93.72 ? 27 LEU A CA 1 Q76EI6 UNP 27 L ATOM 207 C C . LEU A 1 27 ? 15.473 -9.129 4.455 1.0 93.72 ? 27 LEU A C 1 Q76EI6 UNP 27 L ATOM 208 C CB . LEU A 1 27 ? 15.222 -11.647 4.140 1.0 93.72 ? 27 LEU A CB 1 Q76EI6 UNP 27 L ATOM 209 O O . LEU A 1 27 ? 16.570 -8.577 4.295 1.0 93.72 ? 27 LEU A O 1 Q76EI6 UNP 27 L ATOM 210 C CG . LEU A 1 27 ? 16.348 -11.734 3.095 1.0 93.72 ? 27 LEU A CG 1 Q76EI6 UNP 27 L ATOM 211 C CD1 . LEU A 1 27 ? 17.724 -11.966 3.730 1.0 93.72 ? 27 LEU A CD1 1 Q76EI6 UNP 27 L ATOM 212 C CD2 . LEU A 1 27 ? 16.071 -12.886 2.137 1.0 93.72 ? 27 LEU A CD2 1 Q76EI6 UNP 27 L ATOM 213 N N . ALA A 1 28 ? 14.323 -8.565 4.074 1.0 94.22 ? 28 ALA A N 1 Q76EI6 UNP 28 A ATOM 214 C CA . ALA A 1 28 ? 14.228 -7.225 3.502 1.0 94.22 ? 28 ALA A CA 1 Q76EI6 UNP 28 A ATOM 215 C C . ALA A 1 28 ? 14.724 -6.154 4.486 1.0 94.22 ? 28 ALA A C 1 Q76EI6 UNP 28 A ATOM 216 C CB . ALA A 1 28 ? 12.782 -6.972 3.068 1.0 94.22 ? 28 ALA A CB 1 Q76EI6 UNP 28 A ATOM 217 O O . ALA A 1 28 ? 15.526 -5.302 4.100 1.0 94.22 ? 28 ALA A O 1 Q76EI6 UNP 28 A ATOM 218 N N . LEU A 1 29 ? 14.357 -6.256 5.766 1.0 95.78 ? 29 LEU A N 1 Q76EI6 UNP 29 L ATOM 219 C CA . LEU A 1 29 ? 14.775 -5.349 6.831 1.0 95.78 ? 29 LEU A CA 1 Q76EI6 UNP 29 L ATOM 220 C C . LEU A 1 29 ? 16.298 -5.310 6.924 1.0 95.78 ? 29 LEU A C 1 Q76EI6 UNP 29 L ATOM 221 C CB . LEU A 1 29 ? 14.142 -5.796 8.165 1.0 95.78 ? 29 LEU A CB 1 Q76EI6 UNP 29 L ATOM 222 O O . LEU A 1 29 ? 16.898 -4.241 6.821 1.0 95.78 ? 29 LEU A O 1 Q76EI6 UNP 29 L ATOM 223 C CG . LEU A 1 29 ? 14.553 -4.933 9.373 1.0 95.78 ? 29 LEU A CG 1 Q76EI6 UNP 29 L ATOM 224 C CD1 . LEU A 1 29 ? 13.964 -3.529 9.277 1.0 95.78 ? 29 LEU A CD1 1 Q76EI6 UNP 29 L ATOM 225 C CD2 . LEU A 1 29 ? 14.099 -5.572 10.682 1.0 95.78 ? 29 LEU A CD2 1 Q76EI6 UNP 29 L ATOM 226 N N . ARG A 1 30 ? 16.949 -6.474 7.028 1.0 95.16 ? 30 ARG A N 1 Q76EI6 UNP 30 R ATOM 227 C CA . ARG A 1 30 ? 18.418 -6.560 7.053 1.0 95.16 ? 30 ARG A CA 1 Q76EI6 UNP 30 R ATOM 228 C C . ARG A 1 30 ? 19.043 -5.896 5.822 1.0 95.16 ? 30 ARG A C 1 Q76EI6 UNP 30 R ATOM 229 C CB . ARG A 1 30 ? 18.821 -8.038 7.167 1.0 95.16 ? 30 ARG A CB 1 Q76EI6 UNP 30 R ATOM 230 O O . ARG A 1 30 ? 20.023 -5.155 5.945 1.0 95.16 ? 30 ARG A O 1 Q76EI6 UNP 30 R ATOM 231 C CG . ARG A 1 30 ? 20.346 -8.216 7.218 1.0 95.16 ? 30 ARG A CG 1 Q76EI6 UNP 30 R ATOM 232 C CD . ARG A 1 30 ? 20.713 -9.700 7.237 1.0 95.16 ? 30 ARG A CD 1 Q76EI6 UNP 30 R ATOM 233 N NE . ARG A 1 30 ? 22.172 -9.890 7.111 1.0 95.16 ? 30 ARG A NE 1 Q76EI6 UNP 30 R ATOM 234 N NH1 . ARG A 1 30 ? 22.129 -12.125 6.586 1.0 95.16 ? 30 ARG A NH1 1 Q76EI6 UNP 30 R ATOM 235 N NH2 . ARG A 1 30 ? 24.089 -11.077 6.779 1.0 95.16 ? 30 ARG A NH2 1 Q76EI6 UNP 30 R ATOM 236 C CZ . ARG A 1 30 ? 22.787 -11.024 6.823 1.0 95.16 ? 30 ARG A CZ 1 Q76EI6 UNP 30 R ATOM 237 N N . ALA A 1 31 ? 18.489 -6.157 4.639 1.0 92.80 ? 31 ALA A N 1 Q76EI6 UNP 31 A ATOM 238 C CA . ALA A 1 31 ? 18.983 -5.605 3.383 1.0 92.80 ? 31 ALA A CA 1 Q76EI6 UNP 31 A ATOM 239 C C . ALA A 1 31 ? 18.840 -4.072 3.319 1.0 92.80 ? 31 ALA A C 1 Q76EI6 UNP 31 A ATOM 240 C CB . ALA A 1 31 ? 18.244 -6.300 2.232 1.0 92.80 ? 31 ALA A CB 1 Q76EI6 UNP 31 A ATOM 241 O O . ALA A 1 31 ? 19.783 -3.380 2.923 1.0 92.80 ? 31 ALA A O 1 Q76EI6 UNP 31 A ATOM 242 N N . PHE A 1 32 ? 17.691 -3.530 3.723 1.0 94.68 ? 32 PHE A N 1 Q76EI6 UNP 32 F ATOM 243 C CA . PHE A 1 32 ? 17.422 -2.095 3.676 1.0 94.68 ? 32 PHE A CA 1 Q76EI6 UNP 32 F ATOM 244 C C . PHE A 1 32 ? 18.117 -1.324 4.796 1.0 94.68 ? 32 PHE A C 1 Q76EI6 UNP 32 F ATOM 245 C CB . PHE A 1 32 ? 15.913 -1.837 3.651 1.0 94.68 ? 32 PHE A CB 1 Q76EI6 UNP 32 F ATOM 246 O O . PHE A 1 32 ? 18.655 -0.255 4.522 1.0 94.68 ? 32 PHE A O 1 Q76EI6 UNP 32 F ATOM 247 C CG . PHE A 1 32 ? 15.217 -2.297 2.383 1.0 94.68 ? 32 PHE A CG 1 Q76EI6 UNP 32 F ATOM 248 C CD1 . PHE A 1 32 ? 15.705 -1.905 1.120 1.0 94.68 ? 32 PHE A CD1 1 Q76EI6 UNP 32 F ATOM 249 C CD2 . PHE A 1 32 ? 14.047 -3.071 2.463 1.0 94.68 ? 32 PHE A CD2 1 Q76EI6 UNP 32 F ATOM 250 C CE1 . PHE A 1 32 ? 15.040 -2.306 -0.052 1.0 94.68 ? 32 PHE A CE1 1 Q76EI6 UNP 32 F ATOM 251 C CE2 . PHE A 1 32 ? 13.372 -3.457 1.294 1.0 94.68 ? 32 PHE A CE2 1 Q76EI6 UNP 32 F ATOM 252 C CZ . PHE A 1 32 ? 13.868 -3.078 0.037 1.0 94.68 ? 32 PHE A CZ 1 Q76EI6 UNP 32 F ATOM 253 N N . VAL A 1 33 ? 18.238 -1.888 6.000 1.0 96.25 ? 33 VAL A N 1 Q76EI6 UNP 33 V ATOM 254 C CA . VAL A 1 33 ? 19.058 -1.315 7.081 1.0 96.25 ? 33 VAL A CA 1 Q76EI6 UNP 33 V ATOM 255 C C . VAL A 1 33 ? 20.516 -1.200 6.638 1.0 96.25 ? 33 VAL A C 1 Q76EI6 UNP 33 V ATOM 256 C CB . VAL A 1 33 ? 18.935 -2.154 8.369 1.0 96.25 ? 33 VAL A CB 1 Q76EI6 UNP 33 V ATOM 257 O O . VAL A 1 33 ? 21.118 -0.134 6.760 1.0 96.25 ? 33 VAL A O 1 Q76EI6 UNP 33 V ATOM 258 C CG1 . VAL A 1 33 ? 19.972 -1.759 9.426 1.0 96.25 ? 33 VAL A CG1 1 Q76EI6 UNP 33 V ATOM 259 C CG2 . VAL A 1 33 ? 17.553 -1.973 9.003 1.0 96.25 ? 33 VAL A CG2 1 Q76EI6 UNP 33 V ATOM 260 N N . SER A 1 34 ? 21.082 -2.261 6.049 1.0 93.74 ? 34 SER A N 1 Q76EI6 UNP 34 S ATOM 261 C CA . SER A 1 34 ? 22.443 -2.215 5.497 1.0 93.74 ? 34 SER A CA 1 Q76EI6 UNP 34 S ATOM 262 C C . SER A 1 34 ? 22.594 -1.130 4.426 1.0 93.74 ? 34 SER A C 1 Q76EI6 UNP 34 S ATOM 263 C CB . SER A 1 34 ? 22.808 -3.583 4.914 1.0 93.74 ? 34 SER A CB 1 Q76EI6 UNP 34 S ATOM 264 O O . SER A 1 34 ? 23.638 -0.485 4.346 1.0 93.74 ? 34 SER A O 1 Q76EI6 UNP 34 S ATOM 265 O OG . SER A 1 34 ? 24.088 -3.557 4.307 1.0 93.74 ? 34 SER A OG 1 Q76EI6 UNP 34 S ATOM 266 N N . ARG A 1 35 ? 21.551 -0.892 3.622 1.0 91.28 ? 35 ARG A N 1 Q76EI6 UNP 35 R ATOM 267 C CA . ARG A 1 35 ? 21.573 0.113 2.557 1.0 91.28 ? 35 ARG A CA 1 Q76EI6 UNP 35 R ATOM 268 C C . ARG A 1 35 ? 21.418 1.544 3.071 1.0 91.28 ? 35 ARG A C 1 Q76EI6 UNP 35 R ATOM 269 C CB . ARG A 1 35 ? 20.505 -0.250 1.517 1.0 91.28 ? 35 ARG A CB 1 Q76EI6 UNP 35 R ATOM 270 O O . ARG A 1 35 ? 22.090 2.427 2.549 1.0 91.28 ? 35 ARG A O 1 Q76EI6 UNP 35 R ATOM 271 C CG . ARG A 1 35 ? 20.510 0.665 0.289 1.0 91.28 ? 35 ARG A CG 1 Q76EI6 UNP 35 R ATOM 272 C CD . ARG A 1 35 ? 21.870 0.713 -0.421 1.0 91.28 ? 35 ARG A CD 1 Q76EI6 UNP 35 R ATOM 273 N NE . ARG A 1 35 ? 21.763 1.505 -1.652 1.0 91.28 ? 35 ARG A NE 1 Q76EI6 UNP 35 R ATOM 274 N NH1 . ARG A 1 35 ? 23.778 2.648 -1.587 1.0 91.28 ? 35 ARG A NH1 1 Q76EI6 UNP 35 R ATOM 275 N NH2 . ARG A 1 35 ? 22.249 3.158 -3.100 1.0 91.28 ? 35 ARG A NH2 1 Q76EI6 UNP 35 R ATOM 276 C CZ . ARG A 1 35 ? 22.608 2.417 -2.096 1.0 91.28 ? 35 ARG A CZ 1 Q76EI6 UNP 35 R ATOM 277 N N . VAL A 1 36 ? 20.560 1.777 4.061 1.0 94.52 ? 36 VAL A N 1 Q76EI6 UNP 36 V ATOM 278 C CA . VAL A 1 36 ? 20.335 3.104 4.662 1.0 94.52 ? 36 VAL A CA 1 Q76EI6 UNP 36 V ATOM 279 C C . VAL A 1 36 ? 21.525 3.543 5.522 1.0 94.52 ? 36 VAL A C 1 Q76EI6 UNP 36 V ATOM 280 C CB . VAL A 1 36 ? 18.996 3.132 5.430 1.0 94.52 ? 36 VAL A CB 1 Q76EI6 UNP 36 V ATOM 281 O O . VAL A 1 36 ? 21.791 4.734 5.614 1.0 94.52 ? 36 VAL A O 1 Q76EI6 UNP 36 V ATOM 282 C CG1 . VAL A 1 36 ? 18.795 4.408 6.255 1.0 94.52 ? 36 VAL A CG1 1 Q76EI6 UNP 36 V ATOM 283 C CG2 . VAL A 1 36 ? 17.827 3.056 4.434 1.0 94.52 ? 36 VAL A CG2 1 Q76EI6 UNP 36 V ATOM 284 N N . ARG A 1 37 ? 22.303 2.600 6.071 1.0 94.88 ? 37 ARG A N 1 Q76EI6 UNP 37 R ATOM 285 C CA . ARG A 1 37 ? 23.559 2.892 6.789 1.0 94.88 ? 37 ARG A CA 1 Q76EI6 UNP 37 R ATOM 286 C C . ARG A 1 37 ? 24.715 3.348 5.891 1.0 94.88 ? 37 ARG A C 1 Q76EI6 UNP 37 R ATOM 287 C CB . ARG A 1 37 ? 23.979 1.660 7.604 1.0 94.88 ? 37 ARG A CB 1 Q76EI6 UNP 37 R ATOM 288 O O . ARG A 1 37 ? 25.725 3.814 6.405 1.0 94.88 ? 37 ARG A O 1 Q76EI6 UNP 37 R ATOM 289 C CG . ARG A 1 37 ? 23.102 1.462 8.847 1.0 94.88 ? 37 ARG A CG 1 Q76EI6 UNP 37 R ATOM 290 C CD . ARG A 1 37 ? 23.526 0.184 9.577 1.0 94.88 ? 37 ARG A CD 1 Q76EI6 UNP 37 R ATOM 291 N NE . ARG A 1 37 ? 22.682 -0.070 10.759 1.0 94.88 ? 37 ARG A NE 1 Q76EI6 UNP 37 R ATOM 292 N NH1 . ARG A 1 37 ? 23.292 -2.257 11.109 1.0 94.88 ? 37 ARG A NH1 1 Q76EI6 UNP 37 R ATOM 293 N NH2 . ARG A 1 37 ? 21.771 -1.313 12.438 1.0 94.88 ? 37 ARG A NH2 1 Q76EI6 UNP 37 R ATOM 294 C CZ . ARG A 1 37 ? 22.585 -1.207 11.427 1.0 94.88 ? 37 ARG A CZ 1 Q76EI6 UNP 37 R ATOM 295 N N . GLN A 1 38 ? 24.611 3.196 4.570 1.0 93.36 ? 38 GLN A N 1 Q76EI6 UNP 38 Q ATOM 296 C CA . GLN A 1 38 ? 25.647 3.678 3.651 1.0 93.36 ? 38 GLN A CA 1 Q76EI6 UNP 38 Q ATOM 297 C C . GLN A 1 38 ? 25.574 5.205 3.511 1.0 93.36 ? 38 GLN A C 1 Q76EI6 UNP 38 Q ATOM 298 C CB . GLN A 1 38 ? 25.516 2.997 2.282 1.0 93.36 ? 38 GLN A CB 1 Q76EI6 UNP 38 Q ATOM 299 O O . GLN A 1 38 ? 24.478 5.755 3.603 1.0 93.36 ? 38 GLN A O 1 Q76EI6 UNP 38 Q ATOM 300 C CG . GLN A 1 38 ? 25.832 1.500 2.396 1.0 93.36 ? 38 GLN A CG 1 Q76EI6 UNP 38 Q ATOM 301 C CD . GLN A 1 38 ? 25.540 0.708 1.133 1.0 93.36 ? 38 GLN A CD 1 Q76EI6 UNP 38 Q ATOM 302 N NE2 . GLN A 1 38 ? 25.470 -0.599 1.226 1.0 93.36 ? 38 GLN A NE2 1 Q76EI6 UNP 38 Q ATOM 303 O OE1 . GLN A 1 38 ? 25.338 1.217 0.042 1.0 93.36 ? 38 GLN A OE1 1 Q76EI6 UNP 38 Q ATOM 304 N N . PRO A 1 39 ? 26.692 5.901 3.226 1.0 92.33 ? 39 PRO A N 1 Q76EI6 UNP 39 P ATOM 305 C CA . PRO A 1 39 ? 26.670 7.345 3.023 1.0 92.33 ? 39 PRO A CA 1 Q76EI6 UNP 39 P ATOM 306 C C . PRO A 1 39 ? 25.685 7.760 1.922 1.0 92.33 ? 39 PRO A C 1 Q76EI6 UNP 39 P ATOM 307 C CB . PRO A 1 39 ? 28.111 7.742 2.681 1.0 92.33 ? 39 PRO A CB 1 Q76EI6 UNP 39 P ATOM 308 O O . PRO A 1 39 ? 25.674 7.181 0.834 1.0 92.33 ? 39 PRO A O 1 Q76EI6 UNP 39 P ATOM 309 C CG . PRO A 1 39 ? 28.945 6.636 3.326 1.0 92.33 ? 39 PRO A CG 1 Q76EI6 UNP 39 P ATOM 310 C CD . PRO A 1 39 ? 28.059 5.401 3.170 1.0 92.33 ? 39 PRO A CD 1 Q76EI6 UNP 39 P ATOM 311 N N . GLN A 1 40 ? 24.879 8.790 2.200 1.0 89.81 ? 40 GLN A N 1 Q76EI6 UNP 40 Q ATOM 312 C CA . GLN A 1 40 ? 23.918 9.382 1.256 1.0 89.81 ? 40 GLN A CA 1 Q76EI6 UNP 40 Q ATOM 313 C C . GLN A 1 40 ? 22.957 8.352 0.616 1.0 89.81 ? 40 GLN A C 1 Q76EI6 UNP 40 Q ATOM 314 C CB . GLN A 1 40 ? 24.676 10.227 0.209 1.0 89.81 ? 40 GLN A CB 1 Q76EI6 UNP 40 Q ATOM 315 O O . GLN A 1 40 ? 22.924 8.204 -0.616 1.0 89.81 ? 40 GLN A O 1 Q76EI6 UNP 40 Q ATOM 316 C CG . GLN A 1 40 ? 25.453 11.408 0.814 1.0 89.81 ? 40 GLN A CG 1 Q76EI6 UNP 40 Q ATOM 317 C CD . GLN A 1 40 ? 24.537 12.453 1.443 1.0 89.81 ? 40 GLN A CD 1 Q76EI6 UNP 40 Q ATOM 318 N NE2 . GLN A 1 40 ? 24.920 13.041 2.554 1.0 89.81 ? 40 GLN A NE2 1 Q76EI6 UNP 40 Q ATOM 319 O OE1 . GLN A 1 40 ? 23.454 12.747 0.960 1.0 89.81 ? 40 GLN A OE1 1 Q76EI6 UNP 40 Q ATOM 320 N N . PRO A 1 41 ? 22.147 7.629 1.419 1.0 93.73 ? 41 PRO A N 1 Q76EI6 UNP 41 P ATOM 321 C CA . PRO A 1 41 ? 21.194 6.672 0.875 1.0 93.73 ? 41 PRO A CA 1 Q76EI6 UNP 41 P ATOM 322 C C . PRO A 1 41 ? 20.132 7.392 0.033 1.0 93.73 ? 41 PRO A C 1 Q76EI6 UNP 41 P ATOM 323 C CB . PRO A 1 41 ? 20.605 5.951 2.088 1.0 93.73 ? 41 PRO A CB 1 Q76EI6 UNP 41 P ATOM 324 O O . PRO A 1 41 ? 19.668 8.481 0.367 1.0 93.73 ? 41 PRO A O 1 Q76EI6 UNP 41 P ATOM 325 C CG . PRO A 1 41 ? 20.647 7.022 3.175 1.0 93.73 ? 41 PRO A CG 1 Q76EI6 UNP 41 P ATOM 326 C CD . PRO A 1 41 ? 21.935 7.783 2.858 1.0 93.73 ? 41 PRO A CD 1 Q76EI6 UNP 41 P ATOM 327 N N . ALA A 1 42 ? 19.723 6.784 -1.082 1.0 93.81 ? 42 ALA A N 1 Q76EI6 UNP 42 A ATOM 328 C CA . ALA A 1 42 ? 18.636 7.336 -1.887 1.0 93.81 ? 42 ALA A CA 1 Q76EI6 UNP 42 A ATOM 329 C C . ALA A 1 42 ? 17.312 7.334 -1.087 1.0 93.81 ? 42 ALA A C 1 Q76EI6 UNP 42 A ATOM 330 C CB . ALA A 1 42 ? 18.516 6.552 -3.199 1.0 93.81 ? 42 ALA A CB 1 Q76EI6 UNP 42 A ATOM 331 O O . ALA A 1 42 ? 17.062 6.349 -0.386 1.0 93.81 ? 42 ALA A O 1 Q76EI6 UNP 42 A ATOM 332 N N . PRO A 1 43 ? 16.443 8.354 -1.240 1.0 96.48 ? 43 PRO A N 1 Q76EI6 UNP 43 P ATOM 333 C CA . PRO A 1 43 ? 15.159 8.444 -0.532 1.0 96.48 ? 43 PRO A CA 1 Q76EI6 UNP 43 P ATOM 334 C C . PRO A 1 43 ? 14.315 7.171 -0.630 1.0 96.48 ? 43 PRO A C 1 Q76EI6 UNP 43 P ATOM 335 C CB . PRO A 1 43 ? 14.420 9.600 -1.202 1.0 96.48 ? 43 PRO A CB 1 Q76EI6 UNP 43 P ATOM 336 O O . PRO A 1 43 ? 13.790 6.685 0.367 1.0 96.48 ? 43 PRO A O 1 Q76EI6 UNP 43 P ATOM 337 C CG . PRO A 1 43 ? 15.534 10.511 -1.690 1.0 96.48 ? 43 PRO A CG 1 Q76EI6 UNP 43 P ATOM 338 C CD . PRO A 1 43 ? 16.643 9.537 -2.069 1.0 96.48 ? 43 PRO A CD 1 Q76EI6 UNP 43 P ATOM 339 N N . VAL A 1 44 ? 14.282 6.551 -1.814 1.0 95.63 ? 44 VAL A N 1 Q76EI6 UNP 44 V ATOM 340 C CA . VAL A 1 44 ? 13.565 5.290 -2.043 1.0 95.63 ? 44 VAL A CA 1 Q76EI6 UNP 44 V ATOM 341 C C . VAL A 1 44 ? 14.018 4.149 -1.122 1.0 95.63 ? 44 VAL A C 1 Q76EI6 UNP 44 V ATOM 342 C CB . VAL A 1 44 ? 13.672 4.891 -3.526 1.0 95.63 ? 44 VAL A CB 1 Q76EI6 UNP 44 V ATOM 343 O O . VAL A 1 44 ? 13.218 3.286 -0.788 1.0 95.63 ? 44 VAL A O 1 Q76EI6 UNP 44 V ATOM 344 C CG1 . VAL A 1 44 ? 15.080 4.426 -3.937 1.0 95.63 ? 44 VAL A CG1 1 Q76EI6 UNP 44 V ATOM 345 C CG2 . VAL A 1 44 ? 12.657 3.805 -3.888 1.0 95.63 ? 44 VAL A CG2 1 Q76EI6 UNP 44 V ATOM 346 N N . HIS A 1 45 ? 15.279 4.117 -0.676 1.0 95.51 ? 45 HIS A N 1 Q76EI6 UNP 45 H ATOM 347 C CA . HIS A 1 45 ? 15.747 3.097 0.271 1.0 95.51 ? 45 HIS A CA 1 Q76EI6 UNP 45 H ATOM 348 C C . HIS A 1 45 ? 15.195 3.316 1.680 1.0 95.51 ? 45 HIS A C 1 Q76EI6 UNP 45 H ATOM 349 C CB . HIS A 1 45 ? 17.280 3.053 0.298 1.0 95.51 ? 45 HIS A CB 1 Q76EI6 UNP 45 H ATOM 350 O O . HIS A 1 45 ? 14.945 2.340 2.380 1.0 95.51 ? 45 HIS A O 1 Q76EI6 UNP 45 H ATOM 351 C CG . HIS A 1 45 ? 17.894 2.657 -1.020 1.0 95.51 ? 45 HIS A CG 1 Q76EI6 UNP 45 H ATOM 352 C CD2 . HIS A 1 45 ? 18.996 3.208 -1.610 1.0 95.51 ? 45 HIS A CD2 1 Q76EI6 UNP 45 H ATOM 353 N ND1 . HIS A 1 45 ? 17.458 1.645 -1.841 1.0 95.51 ? 45 HIS A ND1 1 Q76EI6 UNP 45 H ATOM 354 C CE1 . HIS A 1 45 ? 18.271 1.593 -2.907 1.0 95.51 ? 45 HIS A CE1 1 Q76EI6 UNP 45 H ATOM 355 N NE2 . HIS A 1 45 ? 19.245 2.517 -2.809 1.0 95.51 ? 45 HIS A NE2 1 Q76EI6 UNP 45 H ATOM 356 N N . ILE A 1 46 ? 14.981 4.572 2.072 1.0 97.71 ? 46 ILE A N 1 Q76EI6 UNP 46 I ATOM 357 C CA . ILE A 1 46 ? 14.352 4.927 3.348 1.0 97.71 ? 46 ILE A CA 1 Q76EI6 UNP 46 I ATOM 358 C C . ILE A 1 46 ? 12.864 4.581 3.301 1.0 97.71 ? 46 ILE A C 1 Q76EI6 UNP 46 I ATOM 359 C CB . ILE A 1 46 ? 14.593 6.419 3.662 1.0 97.71 ? 46 ILE A CB 1 Q76EI6 UNP 46 I ATOM 360 O O . ILE A 1 46 ? 12.349 3.994 4.248 1.0 97.71 ? 46 ILE A O 1 Q76EI6 UNP 46 I ATOM 361 C CG1 . ILE A 1 46 ? 16.107 6.661 3.853 1.0 97.71 ? 46 ILE A CG1 1 Q76EI6 UNP 46 I ATOM 362 C CG2 . ILE A 1 46 ? 13.807 6.856 4.911 1.0 97.71 ? 46 ILE A CG2 1 Q76EI6 UNP 46 I ATOM 363 C CD1 . ILE A 1 46 ? 16.499 8.135 3.814 1.0 97.71 ? 46 ILE A CD1 1 Q76EI6 UNP 46 I ATOM 364 N N . LEU A 1 47 ? 12.191 4.865 2.184 1.0 98.08 ? 47 LEU A N 1 Q76EI6 UNP 47 L ATOM 365 C CA . LEU A 1 47 ? 10.787 4.494 1.998 1.0 98.08 ? 47 LEU A CA 1 Q76EI6 UNP 47 L ATOM 366 C C . LEU A 1 47 ? 10.583 2.977 1.996 1.0 98.08 ? 47 LEU A C 1 Q76EI6 UNP 47 L ATOM 367 C CB . LEU A 1 47 ? 10.262 5.104 0.695 1.0 98.08 ? 47 LEU A CB 1 Q76EI6 UNP 47 L ATOM 368 O O . LEU A 1 47 ? 9.691 2.487 2.673 1.0 98.08 ? 47 LEU A O 1 Q76EI6 UNP 47 L ATOM 369 C CG . LEU A 1 47 ? 10.169 6.636 0.711 1.0 98.08 ? 47 LEU A CG 1 Q76EI6 UNP 47 L ATOM 370 C CD1 . LEU A 1 47 ? 9.757 7.109 -0.677 1.0 98.08 ? 47 LEU A CD1 1 Q76EI6 UNP 47 L ATOM 371 C CD2 . LEU A 1 47 ? 9.125 7.118 1.715 1.0 98.08 ? 47 LEU A CD2 1 Q76EI6 UNP 47 L ATOM 372 N N . LEU A 1 48 ? 11.444 2.222 1.307 1.0 97.03 ? 48 LEU A N 1 Q76EI6 UNP 48 L ATOM 373 C CA . LEU A 1 48 ? 11.394 0.756 1.317 1.0 97.03 ? 48 LEU A CA 1 Q76EI6 UNP 48 L ATOM 374 C C . LEU A 1 48 ? 11.656 0.169 2.712 1.0 97.03 ? 48 LEU A C 1 Q76EI6 UNP 48 L ATOM 375 C CB . LEU A 1 48 ? 12.424 0.207 0.320 1.0 97.03 ? 48 LEU A CB 1 Q76EI6 UNP 48 L ATOM 376 O O . LEU A 1 48 ? 11.019 -0.812 3.088 1.0 97.03 ? 48 LEU A O 1 Q76EI6 UNP 48 L ATOM 377 C CG . LEU A 1 48 ? 12.033 0.391 -1.156 1.0 97.03 ? 48 LEU A CG 1 Q76EI6 UNP 48 L ATOM 378 C CD1 . LEU A 1 48 ? 13.257 0.157 -2.052 1.0 97.03 ? 48 LEU A CD1 1 Q76EI6 UNP 48 L ATOM 379 C CD2 . LEU A 1 48 ? 10.950 -0.595 -1.585 1.0 97.03 ? 48 LEU A CD2 1 Q76EI6 UNP 48 L ATOM 380 N N . LEU A 1 49 ? 12.564 0.776 3.485 1.0 97.13 ? 49 LEU A N 1 Q76EI6 UNP 49 L ATOM 381 C CA . LEU A 1 49 ? 12.778 0.401 4.882 1.0 97.13 ? 49 LEU A CA 1 Q76EI6 UNP 49 L ATOM 382 C C . LEU A 1 49 ? 11.515 0.646 5.715 1.0 97.13 ? 49 LEU A C 1 Q76EI6 UNP 49 L ATOM 383 C CB . LEU A 1 49 ? 13.982 1.177 5.449 1.0 97.13 ? 49 LEU A CB 1 Q76EI6 UNP 49 L ATOM 384 O O . LEU A 1 49 ? 11.104 -0.238 6.454 1.0 97.13 ? 49 LEU A O 1 Q76EI6 UNP 49 L ATOM 385 C CG . LEU A 1 49 ? 14.263 0.902 6.938 1.0 97.13 ? 49 LEU A CG 1 Q76EI6 UNP 49 L ATOM 386 C CD1 . LEU A 1 49 ? 14.581 -0.567 7.204 1.0 97.13 ? 49 LEU A CD1 1 Q76EI6 UNP 49 L ATOM 387 C CD2 . LEU A 1 49 ? 15.465 1.731 7.393 1.0 97.13 ? 49 LEU A CD2 1 Q76EI6 UNP 49 L ATOM 388 N N . ASN A 1 50 ? 10.890 1.817 5.580 1.0 98.45 ? 50 ASN A N 1 Q76EI6 UNP 50 N ATOM 389 C CA . ASN A 1 50 ? 9.660 2.138 6.303 1.0 98.45 ? 50 ASN A CA 1 Q76EI6 UNP 50 N ATOM 390 C C . ASN A 1 50 ? 8.485 1.247 5.885 1.0 98.45 ? 50 ASN A C 1 Q76EI6 UNP 50 N ATOM 391 C CB . ASN A 1 50 ? 9.329 3.625 6.139 1.0 98.45 ? 50 ASN A CB 1 Q76EI6 UNP 50 N ATOM 392 O O . ASN A 1 50 ? 7.706 0.865 6.748 1.0 98.45 ? 50 ASN A O 1 Q76EI6 UNP 50 N ATOM 393 C CG . ASN A 1 50 ? 10.131 4.469 7.102 1.0 98.45 ? 50 ASN A CG 1 Q76EI6 UNP 50 N ATOM 394 N ND2 . ASN A 1 50 ? 11.288 4.947 6.714 1.0 98.45 ? 50 ASN A ND2 1 Q76EI6 UNP 50 N ATOM 395 O OD1 . ASN A 1 50 ? 9.737 4.695 8.230 1.0 98.45 ? 50 ASN A OD1 1 Q76EI6 UNP 50 N ATOM 396 N N . LEU A 1 51 ? 8.400 0.858 4.609 1.0 97.99 ? 51 LEU A N 1 Q76EI6 UNP 51 L ATOM 397 C CA . LEU A 1 51 ? 7.390 -0.090 4.128 1.0 97.99 ? 51 LEU A CA 1 Q76EI6 UNP 51 L ATOM 398 C C . LEU A 1 51 ? 7.579 -1.448 4.805 1.0 97.99 ? 51 LEU A C 1 Q76EI6 UNP 51 L ATOM 399 C CB . LEU A 1 51 ? 7.460 -0.149 2.592 1.0 97.99 ? 51 LEU A CB 1 Q76EI6 UNP 51 L ATOM 400 O O . LEU A 1 51 ? 6.658 -1.964 5.421 1.0 97.99 ? 51 LEU A O 1 Q76EI6 UNP 51 L ATOM 401 C CG . LEU A 1 51 ? 6.442 -1.104 1.938 1.0 97.99 ? 51 LEU A CG 1 Q76EI6 UNP 51 L ATOM 402 C CD1 . LEU A 1 51 ? 4.999 -0.750 2.288 1.0 97.99 ? 51 LEU A CD1 1 Q76EI6 UNP 51 L ATOM 403 C CD2 . LEU A 1 51 ? 6.581 -0.989 0.418 1.0 97.99 ? 51 LEU A CD2 1 Q76EI6 UNP 51 L ATOM 404 N N . THR A 1 52 ? 8.826 -1.925 4.852 1.0 97.60 ? 52 THR A N 1 Q76EI6 UNP 52 T ATOM 405 C CA . THR A 1 52 ? 9.171 -3.150 5.589 1.0 97.60 ? 52 THR A CA 1 Q76EI6 UNP 52 T ATOM 406 C C . THR A 1 52 ? 8.822 -3.044 7.082 1.0 97.60 ? 52 THR A C 1 Q76EI6 UNP 52 T ATOM 407 C CB . THR A 1 52 ? 10.670 -3.459 5.461 1.0 97.60 ? 52 THR A CB 1 Q76EI6 UNP 52 T ATOM 408 O O . THR A 1 52 ? 8.401 -4.023 7.688 1.0 97.60 ? 52 THR A O 1 Q76EI6 UNP 52 T ATOM 409 C CG2 . THR A 1 52 ? 11.028 -4.817 6.048 1.0 97.60 ? 52 THR A CG2 1 Q76EI6 UNP 52 T ATOM 410 O OG1 . THR A 1 52 ? 11.119 -3.475 4.120 1.0 97.60 ? 52 THR A OG1 1 Q76EI6 UNP 52 T ATOM 411 N N . LEU A 1 53 ? 9.000 -1.875 7.710 1.0 98.31 ? 53 LEU A N 1 Q76EI6 UNP 53 L ATOM 412 C CA . LEU A 1 53 ? 8.622 -1.666 9.114 1.0 98.31 ? 53 LEU A CA 1 Q76EI6 UNP 53 L ATOM 413 C C . LEU A 1 53 ? 7.098 -1.677 9.312 1.0 98.31 ? 53 LEU A C 1 Q76EI6 UNP 53 L ATOM 414 C CB . LEU A 1 53 ? 9.227 -0.353 9.645 1.0 98.31 ? 53 LEU A CB 1 Q76EI6 UNP 53 L ATOM 415 O O . LEU A 1 53 ? 6.629 -2.241 10.299 1.0 98.31 ? 53 LEU A O 1 Q76EI6 UNP 53 L ATOM 416 C CG . LEU A 1 53 ? 10.757 -0.351 9.807 1.0 98.31 ? 53 LEU A CG 1 Q76EI6 UNP 53 L ATOM 417 C CD1 . LEU A 1 53 ? 11.233 1.060 10.161 1.0 98.31 ? 53 LEU A CD1 1 Q76EI6 UNP 53 L ATOM 418 C CD2 . LEU A 1 53 ? 11.232 -1.306 10.904 1.0 98.31 ? 53 LEU A CD2 1 Q76EI6 UNP 53 L ATOM 419 N N . ALA A 1 54 ? 6.332 -1.095 8.386 1.0 98.40 ? 54 ALA A N 1 Q76EI6 UNP 54 A ATOM 420 C CA . ALA A 1 54 ? 4.872 -1.145 8.406 1.0 98.40 ? 54 ALA A CA 1 Q76EI6 UNP 54 A ATOM 421 C C . ALA A 1 54 ? 4.358 -2.589 8.258 1.0 98.40 ? 54 ALA A C 1 Q76EI6 UNP 54 A ATOM 422 C CB . ALA A 1 54 ? 4.327 -0.219 7.311 1.0 98.40 ? 54 ALA A CB 1 Q76EI6 UNP 54 A ATOM 423 O O . ALA A 1 54 ? 3.497 -3.007 9.039 1.0 98.40 ? 54 ALA A O 1 Q76EI6 UNP 54 A ATOM 424 N N . ASP A 1 55 ? 4.945 -3.371 7.346 1.0 97.95 ? 55 ASP A N 1 Q76EI6 UNP 55 D ATOM 425 C CA . ASP A 1 55 ? 4.642 -4.796 7.169 1.0 97.95 ? 55 ASP A CA 1 Q76EI6 UNP 55 D ATOM 426 C C . ASP A 1 55 ? 4.998 -5.622 8.400 1.0 97.95 ? 55 ASP A C 1 Q76EI6 UNP 55 D ATOM 427 C CB . ASP A 1 55 ? 5.433 -5.373 5.992 1.0 97.95 ? 55 ASP A CB 1 Q76EI6 UNP 55 D ATOM 428 O O . ASP A 1 55 ? 4.221 -6.473 8.822 1.0 97.95 ? 55 ASP A O 1 Q76EI6 UNP 55 D ATOM 429 C CG . ASP A 1 55 ? 4.944 -4.874 4.644 1.0 97.95 ? 55 ASP A CG 1 Q76EI6 UNP 55 D ATOM 430 O OD1 . ASP A 1 55 ? 3.703 -4.748 4.505 1.0 97.95 ? 55 ASP A OD1 1 Q76EI6 UNP 55 D ATOM 431 O OD2 . ASP A 1 55 ? 5.833 -4.708 3.785 1.0 97.95 ? 55 ASP A OD2 1 Q76EI6 UNP 55 D ATOM 432 N N . LEU A 1 56 ? 6.157 -5.373 9.016 1.0 98.22 ? 56 LEU A N 1 Q76EI6 UNP 56 L ATOM 433 C CA . LEU A 1 56 ? 6.549 -6.064 10.244 1.0 98.22 ? 56 LEU A CA 1 Q76EI6 UNP 56 L ATOM 434 C C . LEU A 1 56 ? 5.614 -5.735 11.407 1.0 98.22 ? 56 LEU A C 1 Q76EI6 UNP 56 L ATOM 435 C CB . LEU A 1 56 ? 8.002 -5.732 10.603 1.0 98.22 ? 56 LEU A CB 1 Q76EI6 UNP 56 L ATOM 436 O O . LEU A 1 56 ? 5.322 -6.627 12.197 1.0 98.22 ? 56 LEU A O 1 Q76EI6 UNP 56 L ATOM 437 C CG . LEU A 1 56 ? 9.035 -6.443 9.713 1.0 98.22 ? 56 LEU A CG 1 Q76EI6 UNP 56 L ATOM 438 C CD1 . LEU A 1 56 ? 10.421 -5.882 10.022 1.0 98.22 ? 56 LEU A CD1 1 Q76EI6 UNP 56 L ATOM 439 C CD2 . LEU A 1 56 ? 9.082 -7.958 9.940 1.0 98.22 ? 56 LEU A CD2 1 Q76EI6 UNP 56 L ATOM 440 N N . LEU A 1 57 ? 5.111 -4.500 11.503 1.0 98.31 ? 57 LEU A N 1 Q76EI6 UNP 57 L ATOM 441 C CA . LEU A 1 57 ? 4.083 -4.148 12.483 1.0 98.31 ? 57 LEU A CA 1 Q76EI6 UNP 57 L ATOM 442 C C . LEU A 1 57 ? 2.769 -4.899 12.207 1.0 98.31 ? 57 LEU A C 1 Q76EI6 UNP 57 L ATOM 443 C CB . LEU A 1 57 ? 3.916 -2.617 12.514 1.0 98.31 ? 57 LEU A CB 1 Q76EI6 UNP 57 L ATOM 444 O O . LEU A 1 57 ? 2.184 -5.447 13.138 1.0 98.31 ? 57 LEU A O 1 Q76EI6 UNP 57 L ATOM 445 C CG . LEU A 1 57 ? 2.774 -2.117 13.423 1.0 98.31 ? 57 LEU A CG 1 Q76EI6 UNP 57 L ATOM 446 C CD1 . LEU A 1 57 ? 2.999 -2.504 14.887 1.0 98.31 ? 57 LEU A CD1 1 Q76EI6 UNP 57 L ATOM 447 C CD2 . LEU A 1 57 ? 2.679 -0.592 13.353 1.0 98.31 ? 57 LEU A CD2 1 Q76EI6 UNP 57 L ATOM 448 N N . LEU A 1 58 ? 2.343 -5.009 10.943 1.0 98.34 ? 58 LEU A N 1 Q76EI6 UNP 58 L ATOM 449 C CA . LEU A 1 58 ? 1.171 -5.809 10.568 1.0 98.34 ? 58 LEU A CA 1 Q76EI6 UNP 58 L ATOM 450 C C . LEU A 1 58 ? 1.368 -7.279 10.951 1.0 98.34 ? 58 LEU A C 1 Q76EI6 UNP 58 L ATOM 451 C CB . LEU A 1 58 ? 0.894 -5.629 9.063 1.0 98.34 ? 58 LEU A CB 1 Q76EI6 UNP 58 L ATOM 452 O O . LEU A 1 58 ? 0.514 -7.872 11.606 1.0 98.34 ? 58 LEU A O 1 Q76EI6 UNP 58 L ATOM 453 C CG . LEU A 1 58 ? -0.388 -6.324 8.558 1.0 98.34 ? 58 LEU A CG 1 Q76EI6 UNP 58 L ATOM 454 C CD1 . LEU A 1 58 ? -0.933 -5.568 7.346 1.0 98.34 ? 58 LEU A CD1 1 Q76EI6 UNP 58 L ATOM 455 C CD2 . LEU A 1 58 ? -0.156 -7.775 8.119 1.0 98.34 ? 58 LEU A CD2 1 Q76EI6 UNP 58 L ATOM 456 N N . LEU A 1 59 ? 2.512 -7.856 10.584 1.0 98.36 ? 59 LEU A N 1 Q76EI6 UNP 59 L ATOM 457 C CA . LEU A 1 59 ? 2.867 -9.250 10.850 1.0 98.36 ? 59 LEU A CA 1 Q76EI6 UNP 59 L ATOM 458 C C . LEU A 1 59 ? 3.035 -9.537 12.344 1.0 98.36 ? 59 LEU A C 1 Q76EI6 UNP 59 L ATOM 459 C CB . LEU A 1 59 ? 4.161 -9.582 10.092 1.0 98.36 ? 59 LEU A CB 1 Q76EI6 UNP 59 L ATOM 460 O O . LEU A 1 59 ? 2.709 -10.635 12.778 1.0 98.36 ? 59 LEU A O 1 Q76EI6 UNP 59 L ATOM 461 C CG . LEU A 1 59 ? 3.979 -9.670 8.565 1.0 98.36 ? 59 LEU A CG 1 Q76EI6 UNP 59 L ATOM 462 C CD1 . LEU A 1 59 ? 5.351 -9.591 7.905 1.0 98.36 ? 59 LEU A CD1 1 Q76EI6 UNP 59 L ATOM 463 C CD2 . LEU A 1 59 ? 3.327 -10.992 8.153 1.0 98.36 ? 59 LEU A CD2 1 Q76EI6 UNP 59 L ATOM 464 N N . LEU A 1 60 ? 3.499 -8.569 13.138 1.0 97.92 ? 60 LEU A N 1 Q76EI6 UNP 60 L ATOM 465 C CA . LEU A 1 60 ? 3.566 -8.671 14.597 1.0 97.92 ? 60 LEU A CA 1 Q76EI6 UNP 60 L ATOM 466 C C . LEU A 1 60 ? 2.169 -8.736 15.230 1.0 97.92 ? 60 LEU A C 1 Q76EI6 UNP 60 L ATOM 467 C CB . LEU A 1 60 ? 4.360 -7.463 15.132 1.0 97.92 ? 60 LEU A CB 1 Q76EI6 UNP 60 L ATOM 468 O O . LEU A 1 60 ? 1.988 -9.400 16.247 1.0 97.92 ? 60 LEU A O 1 Q76EI6 UNP 60 L ATOM 469 C CG . LEU A 1 60 ? 4.506 -7.409 16.663 1.0 97.92 ? 60 LEU A CG 1 Q76EI6 UNP 60 L ATOM 470 C CD1 . LEU A 1 60 ? 5.326 -8.585 17.198 1.0 97.92 ? 60 LEU A CD1 1 Q76EI6 UNP 60 L ATOM 471 C CD2 . LEU A 1 60 ? 5.205 -6.109 17.063 1.0 97.92 ? 60 LEU A CD2 1 Q76EI6 UNP 60 L ATOM 472 N N . LEU A 1 61 ? 1.187 -8.059 14.629 1.0 97.95 ? 61 LEU A N 1 Q76EI6 UNP 61 L ATOM 473 C CA . LEU A 1 61 ? -0.196 -8.015 15.111 1.0 97.95 ? 61 LEU A CA 1 Q76EI6 UNP 61 L ATOM 474 C C . LEU A 1 61 ? -1.073 -9.141 14.540 1.0 97.95 ? 61 LEU A C 1 Q76EI6 UNP 61 L ATOM 475 C CB . LEU A 1 61 ? -0.772 -6.624 14.817 1.0 97.95 ? 61 LEU A CB 1 Q76EI6 UNP 61 L ATOM 476 O O . LEU A 1 61 ? -2.125 -9.460 15.095 1.0 97.95 ? 61 LEU A O 1 Q76EI6 UNP 61 L ATOM 477 C CG . LEU A 1 61 ? -0.050 -5.502 15.587 1.0 97.95 ? 61 LEU A CG 1 Q76EI6 UNP 61 L ATOM 478 C CD1 . LEU A 1 61 ? -0.577 -4.154 15.126 1.0 97.95 ? 61 LEU A CD1 1 Q76EI6 UNP 61 L ATOM 479 C CD2 . LEU A 1 61 ? -0.236 -5.611 17.102 1.0 97.95 ? 61 LEU A CD2 1 Q76EI6 UNP 61 L ATOM 480 N N . LEU A 1 62 ? -0.631 -9.782 13.459 1.0 97.28 ? 62 LEU A N 1 Q76EI6 UNP 62 L ATOM 481 C CA . LEU A 1 62 ? -1.339 -10.870 12.791 1.0 97.28 ? 62 LEU A CA 1 Q76EI6 UNP 62 L ATOM 482 C C . LEU A 1 62 ? -1.599 -12.101 13.690 1.0 97.28 ? 62 LEU A C 1 Q76EI6 UNP 62 L ATOM 483 C CB . LEU A 1 62 ? -0.568 -11.215 11.503 1.0 97.28 ? 62 LEU A CB 1 Q76EI6 UNP 62 L ATOM 484 O O . LEU A 1 62 ? -2.696 -12.649 13.601 1.0 97.28 ? 62 LEU A O 1 Q76EI6 UNP 62 L ATOM 485 C CG . LEU A 1 62 ? -1.379 -11.988 10.454 1.0 97.28 ? 62 LEU A CG 1 Q76EI6 UNP 62 L ATOM 486 C CD1 . LEU A 1 62 ? -2.531 -11.149 9.904 1.0 97.28 ? 62 LEU A CD1 1 Q76EI6 UNP 62 L ATOM 487 C CD2 . LEU A 1 62 ? -0.471 -12.309 9.269 1.0 97.28 ? 62 LEU A CD2 1 Q76EI6 UNP 62 L ATOM 488 N N . PRO A 1 63 ? -0.701 -12.522 14.607 1.0 97.58 ? 63 PRO A N 1 Q76EI6 UNP 63 P ATOM 489 C CA . PRO A 1 63 ? -0.988 -13.583 15.573 1.0 97.58 ? 63 PRO A CA 1 Q76EI6 UNP 63 P ATOM 490 C C . PRO A 1 63 ? -2.244 -13.344 16.415 1.0 97.58 ? 63 PRO A C 1 Q76EI6 UNP 63 P ATOM 491 C CB . PRO A 1 63 ? 0.255 -13.679 16.459 1.0 97.58 ? 63 PRO A CB 1 Q76EI6 UNP 63 P ATOM 492 O O . PRO A 1 63 ? -2.983 -14.288 16.678 1.0 97.58 ? 63 PRO A O 1 Q76EI6 UNP 63 P ATOM 493 C CG . PRO A 1 63 ? 1.376 -13.257 15.517 1.0 97.58 ? 63 PRO A CG 1 Q76EI6 UNP 63 P ATOM 494 C CD . PRO A 1 63 ? 0.709 -12.175 14.679 1.0 97.58 ? 63 PRO A CD 1 Q76EI6 UNP 63 P ATOM 495 N N . PHE A 1 64 ? -2.545 -12.096 16.787 1.0 96.46 ? 64 PHE A N 1 Q76EI6 UNP 64 F ATOM 496 C CA . PHE A 1 64 ? -3.778 -11.785 17.515 1.0 96.46 ? 64 PHE A CA 1 Q76EI6 UNP 64 F ATOM 497 C C . PHE A 1 64 ? -5.022 -12.026 16.648 1.0 96.46 ? 64 PHE A C 1 Q76EI6 UNP 64 F ATOM 498 C CB . PHE A 1 64 ? -3.734 -10.343 18.028 1.0 96.46 ? 64 PHE A CB 1 Q76EI6 UNP 64 F ATOM 499 O O . PHE A 1 64 ? -6.011 -12.566 17.136 1.0 96.46 ? 64 PHE A O 1 Q76EI6 UNP 64 F ATOM 500 C CG . PHE A 1 64 ? -2.615 -10.058 19.012 1.0 96.46 ? 64 PHE A CG 1 Q76EI6 UNP 64 F ATOM 501 C CD1 . PHE A 1 64 ? -2.754 -10.417 20.363 1.0 96.46 ? 64 PHE A CD1 1 Q76EI6 UNP 64 F ATOM 502 C CD2 . PHE A 1 64 ? -1.431 -9.440 18.578 1.0 96.46 ? 64 PHE A CD2 1 Q76EI6 UNP 64 F ATOM 503 C CE1 . PHE A 1 64 ? -1.716 -10.153 21.276 1.0 96.46 ? 64 PHE A CE1 1 Q76EI6 UNP 64 F ATOM 504 C CE2 . PHE A 1 64 ? -0.388 -9.181 19.482 1.0 96.46 ? 64 PHE A CE2 1 Q76EI6 UNP 64 F ATOM 505 C CZ . PHE A 1 64 ? -0.532 -9.535 20.835 1.0 96.46 ? 64 PHE A CZ 1 Q76EI6 UNP 64 F ATOM 506 N N . ARG A 1 65 ? -4.949 -11.718 15.344 1.0 94.56 ? 65 ARG A N 1 Q76EI6 UNP 65 R ATOM 507 C CA . ARG A 1 65 ? -6.004 -12.050 14.367 1.0 94.56 ? 65 ARG A CA 1 Q76EI6 UNP 65 R ATOM 508 C C . ARG A 1 65 ? -6.135 -13.553 14.130 1.0 94.56 ? 65 ARG A C 1 Q76EI6 UNP 65 R ATOM 509 C CB . ARG A 1 65 ? -5.748 -11.333 13.029 1.0 94.56 ? 65 ARG A CB 1 Q76EI6 UNP 65 R ATOM 510 O O . ARG A 1 65 ? -7.243 -14.045 13.951 1.0 94.56 ? 65 ARG A O 1 Q76EI6 UNP 65 R ATOM 511 C CG . ARG A 1 65 ? -5.866 -9.806 13.097 1.0 94.56 ? 65 ARG A CG 1 Q76EI6 UNP 65 R ATOM 512 C CD . ARG A 1 65 ? -7.273 -9.394 13.540 1.0 94.56 ? 65 ARG A CD 1 Q76EI6 UNP 65 R ATOM 513 N NE . ARG A 1 65 ? -7.525 -7.966 13.306 1.0 94.56 ? 65 ARG A NE 1 Q76EI6 UNP 65 R ATOM 514 N NH1 . ARG A 1 65 ? -9.746 -8.009 13.936 1.0 94.56 ? 65 ARG A NH1 1 Q76EI6 UNP 65 R ATOM 515 N NH2 . ARG A 1 65 ? -8.841 -6.130 13.149 1.0 94.56 ? 65 ARG A NH2 1 Q76EI6 UNP 65 R ATOM 516 C CZ . ARG A 1 65 ? -8.699 -7.383 13.473 1.0 94.56 ? 65 ARG A CZ 1 Q76EI6 UNP 65 R ATOM 517 N N . ILE A 1 66 ? -5.027 -14.293 14.164 1.0 95.97 ? 66 ILE A N 1 Q76EI6 UNP 66 I ATOM 518 C CA . ILE A 1 66 ? -5.028 -15.761 14.078 1.0 95.97 ? 66 ILE A CA 1 Q76EI6 UNP 66 I ATOM 519 C C . ILE A 1 66 ? -5.749 -16.361 15.291 1.0 95.97 ? 66 ILE A C 1 Q76EI6 UNP 66 I ATOM 520 C CB . ILE A 1 66 ? -3.582 -16.292 13.922 1.0 95.97 ? 66 ILE A CB 1 Q76EI6 UNP 66 I ATOM 521 O O . ILE A 1 66 ? -6.607 -17.221 15.117 1.0 95.97 ? 66 ILE A O 1 Q76EI6 UNP 66 I ATOM 522 C CG1 . ILE A 1 66 ? -3.033 -15.905 12.531 1.0 95.97 ? 66 ILE A CG1 1 Q76EI6 UNP 66 I ATOM 523 C CG2 . ILE A 1 66 ? -3.480 -17.816 14.114 1.0 95.97 ? 66 ILE A CG2 1 Q76EI6 UNP 66 I ATOM 524 C CD1 . ILE A 1 66 ? -1.532 -16.158 12.335 1.0 95.97 ? 66 ILE A CD1 1 Q76EI6 UNP 66 I ATOM 525 N N . VAL A 1 67 ? -5.448 -15.890 16.506 1.0 94.88 ? 67 VAL A N 1 Q76EI6 UNP 67 V ATOM 526 C CA . VAL A 1 67 ? -6.120 -16.346 17.738 1.0 94.88 ? 67 VAL A CA 1 Q76EI6 UNP 67 V ATOM 527 C C . VAL A 1 67 ? -7.615 -16.017 17.710 1.0 94.88 ? 67 VAL A C 1 Q76EI6 UNP 67 V ATOM 528 C CB . VAL A 1 67 ? -5.443 -15.744 18.985 1.0 94.88 ? 67 VAL A CB 1 Q76EI6 UNP 67 V ATOM 529 O O . VAL A 1 67 ? -8.433 -16.865 18.065 1.0 94.88 ? 67 VAL A O 1 Q76EI6 UNP 67 V ATOM 530 C CG1 . VAL A 1 67 ? -6.219 -16.025 20.279 1.0 94.88 ? 67 VAL A CG1 1 Q76EI6 UNP 67 V ATOM 531 C CG2 . VAL A 1 67 ? -4.036 -16.329 19.170 1.0 94.88 ? 67 VAL A CG2 1 Q76EI6 UNP 67 V ATOM 532 N N . GLU A 1 68 ? -7.979 -14.820 17.249 1.0 92.47 ? 68 GLU A N 1 Q76EI6 UNP 68 E ATOM 533 C CA . GLU A 1 68 ? -9.374 -14.410 17.057 1.0 92.47 ? 68 GLU A CA 1 Q76EI6 UNP 68 E ATOM 534 C C . GLU A 1 68 ? -10.100 -15.318 16.048 1.0 92.47 ? 68 GLU A C 1 Q76EI6 UNP 68 E ATOM 535 C CB . GLU A 1 68 ? -9.377 -12.935 16.624 1.0 92.47 ? 68 GLU A CB 1 Q76EI6 UNP 68 E ATOM 536 O O . GLU A 1 68 ? -11.166 -15.849 16.356 1.0 92.47 ? 68 GLU A O 1 Q76EI6 UNP 68 E ATOM 537 C CG . GLU A 1 68 ? -10.770 -12.377 16.313 1.0 92.47 ? 68 GLU A CG 1 Q76EI6 UNP 68 E ATOM 538 C CD . GLU A 1 68 ? -10.712 -10.885 15.950 1.0 92.47 ? 68 GLU A CD 1 Q76EI6 UNP 68 E ATOM 539 O OE1 . GLU A 1 68 ? -11.523 -10.117 16.508 1.0 92.47 ? 68 GLU A OE1 1 Q76EI6 UNP 68 E ATOM 540 O OE2 . GLU A 1 68 ? -9.843 -10.492 15.128 1.0 92.47 ? 68 GLU A OE2 1 Q76EI6 UNP 68 E ATOM 541 N N . ALA A 1 69 ? -9.505 -15.577 14.880 1.0 92.32 ? 69 ALA A N 1 Q76EI6 UNP 69 A ATOM 542 C CA . ALA A 1 69 ? -10.083 -16.459 13.863 1.0 92.32 ? 69 ALA A CA 1 Q76EI6 UNP 69 A ATOM 543 C C . ALA A 1 69 ? -10.211 -17.915 14.353 1.0 92.32 ? 69 ALA A C 1 Q76EI6 UNP 69 A ATOM 544 C CB . ALA A 1 69 ? -9.233 -16.360 12.590 1.0 92.32 ? 69 ALA A CB 1 Q76EI6 UNP 69 A ATOM 545 O O . ALA A 1 69 ? -11.240 -18.554 14.132 1.0 92.32 ? 69 ALA A O 1 Q76EI6 UNP 69 A ATOM 546 N N . ALA A 1 70 ? -9.211 -18.428 15.082 1.0 93.26 ? 70 ALA A N 1 Q76EI6 UNP 70 A ATOM 547 C CA . ALA A 1 70 ? -9.252 -19.755 15.706 1.0 93.26 ? 70 ALA A CA 1 Q76EI6 UNP 70 A ATOM 548 C C . ALA A 1 70 ? -10.343 -19.870 16.787 1.0 93.26 ? 70 ALA A C 1 Q76EI6 UNP 70 A ATOM 549 C CB . ALA A 1 70 ? -7.867 -20.054 16.291 1.0 93.26 ? 70 ALA A CB 1 Q76EI6 UNP 70 A ATOM 550 O O . ALA A 1 70 ? -10.843 -20.958 17.062 1.0 93.26 ? 70 ALA A O 1 Q76EI6 UNP 70 A ATOM 551 N N . SER A 1 71 ? -10.740 -18.736 17.363 1.0 91.51 ? 71 SER A N 1 Q76EI6 UNP 71 S ATOM 552 C CA . SER A 1 71 ? -11.782 -18.613 18.382 1.0 91.51 ? 71 SER A CA 1 Q76EI6 UNP 71 S ATOM 553 C C . SER A 1 71 ? -13.171 -18.321 17.794 1.0 91.51 ? 71 SER A C 1 Q76EI6 UNP 71 S ATOM 554 C CB . SER A 1 71 ? -11.361 -17.539 19.388 1.0 91.51 ? 71 SER A CB 1 Q76EI6 UNP 71 S ATOM 555 O O . SER A 1 71 ? -14.044 -17.829 18.508 1.0 91.51 ? 71 SER A O 1 Q76EI6 UNP 71 S ATOM 556 O OG . SER A 1 71 ? -10.147 -17.907 20.016 1.0 91.51 ? 71 SER A OG 1 Q76EI6 UNP 71 S ATOM 557 N N . ASN A 1 72 ? -13.400 -18.597 16.502 1.0 88.56 ? 72 ASN A N 1 Q76EI6 UNP 72 N ATOM 558 C CA . ASN A 1 72 ? -14.629 -18.245 15.771 1.0 88.56 ? 72 ASN A CA 1 Q76EI6 UNP 72 N ATOM 559 C C . ASN A 1 72 ? -14.968 -16.747 15.864 1.0 88.56 ? 72 ASN A C 1 Q76EI6 UNP 72 N ATOM 560 C CB . ASN A 1 72 ? -15.807 -19.146 16.191 1.0 88.56 ? 72 ASN A CB 1 Q76EI6 UNP 72 N ATOM 561 O O . ASN A 1 72 ? -16.105 -16.377 16.157 1.0 88.56 ? 72 ASN A O 1 Q76EI6 UNP 72 N ATOM 562 C CG . ASN A 1 72 ? -15.556 -20.611 15.923 1.0 88.56 ? 72 ASN A CG 1 Q76EI6 UNP 72 N ATOM 563 N ND2 . ASN A 1 72 ? -15.575 -21.438 16.943 1.0 88.56 ? 72 ASN A ND2 1 Q76EI6 UNP 72 N ATOM 564 O OD1 . ASN A 1 72 ? -15.327 -21.034 14.803 1.0 88.56 ? 72 ASN A OD1 1 Q76EI6 UNP 72 N ATOM 565 N N . PHE A 1 73 ? -13.963 -15.889 15.671 1.0 88.75 ? 73 PHE A N 1 Q76EI6 UNP 73 F ATOM 566 C CA . PHE A 1 73 ? -14.075 -14.428 15.763 1.0 88.75 ? 73 PHE A CA 1 Q76EI6 UNP 73 F ATOM 567 C C . PHE A 1 73 ? -14.551 -13.911 17.128 1.0 88.75 ? 73 PHE A C 1 Q76EI6 UNP 73 F ATOM 568 C CB . PHE A 1 73 ? -14.863 -13.868 14.571 1.0 88.75 ? 73 PHE A CB 1 Q76EI6 UNP 73 F ATOM 569 O O . PHE A 1 73 ? -15.073 -12.801 17.242 1.0 88.75 ? 73 PHE A O 1 Q76EI6 UNP 73 F ATOM 570 C CG . PHE A 1 73 ? -14.222 -14.192 13.241 1.0 88.75 ? 73 PHE A CG 1 Q76EI6 UNP 73 F ATOM 571 C CD1 . PHE A 1 73 ? -13.121 -13.434 12.802 1.0 88.75 ? 73 PHE A CD1 1 Q76EI6 UNP 73 F ATOM 572 C CD2 . PHE A 1 73 ? -14.701 -15.259 12.460 1.0 88.75 ? 73 PHE A CD2 1 Q76EI6 UNP 73 F ATOM 573 C CE1 . PHE A 1 73 ? -12.488 -13.753 11.590 1.0 88.75 ? 73 PHE A CE1 1 Q76EI6 UNP 73 F ATOM 574 C CE2 . PHE A 1 73 ? -14.077 -15.568 11.242 1.0 88.75 ? 73 PHE A CE2 1 Q76EI6 UNP 73 F ATOM 575 C CZ . PHE A 1 73 ? -12.963 -14.826 10.818 1.0 88.75 ? 73 PHE A CZ 1 Q76EI6 UNP 73 F ATOM 576 N N . ARG A 1 74 ? -14.345 -14.703 18.188 1.0 89.99 ? 74 ARG A N 1 Q76EI6 UNP 74 R ATOM 577 C CA . ARG A 1 74 ? -14.534 -14.266 19.572 1.0 89.99 ? 74 ARG A CA 1 Q76EI6 UNP 74 R ATOM 578 C C . ARG A 1 74 ? -13.229 -13.715 20.125 1.0 89.99 ? 74 ARG A C 1 Q76EI6 UNP 74 R ATOM 579 C CB . ARG A 1 74 ? -15.085 -15.396 20.445 1.0 89.99 ? 74 ARG A CB 1 Q76EI6 UNP 74 R ATOM 580 O O . ARG A 1 74 ? -12.183 -14.360 20.055 1.0 89.99 ? 74 ARG A O 1 Q76EI6 UNP 74 R ATOM 581 C CG . ARG A 1 74 ? -16.445 -15.892 19.940 1.0 89.99 ? 74 ARG A CG 1 Q76EI6 UNP 74 R ATOM 582 C CD . ARG A 1 74 ? -16.974 -16.968 20.886 1.0 89.99 ? 74 ARG A CD 1 Q76EI6 UNP 74 R ATOM 583 N NE . ARG A 1 74 ? -18.292 -17.465 20.451 1.0 89.99 ? 74 ARG A NE 1 Q76EI6 UNP 74 R ATOM 584 N NH1 . ARG A 1 74 ? -19.223 -17.786 22.529 1.0 89.99 ? 74 ARG A NH1 1 Q76EI6 UNP 74 R ATOM 585 N NH2 . ARG A 1 74 ? -20.394 -18.297 20.701 1.0 89.99 ? 74 ARG A NH2 1 Q76EI6 UNP 74 R ATOM 586 C CZ . ARG A 1 74 ? -19.290 -17.847 21.227 1.0 89.99 ? 74 ARG A CZ 1 Q76EI6 UNP 74 R ATOM 587 N N . TRP A 1 75 ? -13.299 -12.527 20.709 1.0 90.91 ? 75 TRP A N 1 Q76EI6 UNP 75 W ATOM 588 C CA . TRP A 1 75 ? -12.148 -11.820 21.252 1.0 90.91 ? 75 TRP A CA 1 Q76EI6 UNP 75 W ATOM 589 C C . TRP A 1 75 ? -12.049 -11.991 22.770 1.0 90.91 ? 75 TRP A C 1 Q76EI6 UNP 75 W ATOM 590 C CB . TRP A 1 75 ? -12.232 -10.346 20.852 1.0 90.91 ? 75 TRP A CB 1 Q76EI6 UNP 75 W ATOM 591 O O . TRP A 1 75 ? -12.678 -11.264 23.521 1.0 90.91 ? 75 TRP A O 1 Q76EI6 UNP 75 W ATOM 592 C CG . TRP A 1 75 ? -11.032 -9.586 21.305 1.0 90.91 ? 75 TRP A CG 1 Q76EI6 UNP 75 W ATOM 593 C CD1 . TRP A 1 75 ? -10.889 -8.978 22.502 1.0 90.91 ? 75 TRP A CD1 1 Q76EI6 UNP 75 W ATOM 594 C CD2 . TRP A 1 75 ? -9.765 -9.417 20.609 1.0 90.91 ? 75 TRP A CD2 1 Q76EI6 UNP 75 W ATOM 595 C CE2 . TRP A 1 75 ? -8.875 -8.714 21.470 1.0 90.91 ? 75 TRP A CE2 1 Q76EI6 UNP 75 W ATOM 596 C CE3 . TRP A 1 75 ? -9.274 -9.799 19.344 1.0 90.91 ? 75 TRP A CE3 1 Q76EI6 UNP 75 W ATOM 597 N NE1 . TRP A 1 75 ? -9.612 -8.478 22.613 1.0 90.91 ? 75 TRP A NE1 1 Q76EI6 UNP 75 W ATOM 598 C CH2 . TRP A 1 75 ? -7.095 -8.810 19.833 1.0 90.91 ? 75 TRP A CH2 1 Q76EI6 UNP 75 W ATOM 599 C CZ2 . TRP A 1 75 ? -7.554 -8.430 21.104 1.0 90.91 ? 75 TRP A CZ2 1 Q76EI6 UNP 75 W ATOM 600 C CZ3 . TRP A 1 75 ? -7.955 -9.495 18.957 1.0 90.91 ? 75 TRP A CZ3 1 Q76EI6 UNP 75 W ATOM 601 N N . TYR A 1 76 ? -11.226 -12.918 23.255 1.0 90.35 ? 76 TYR A N 1 Q76EI6 UNP 76 Y ATOM 602 C CA . TYR A 1 76 ? -11.103 -13.183 24.701 1.0 90.35 ? 76 TYR A CA 1 Q76EI6 UNP 76 Y ATOM 603 C C . TYR A 1 76 ? -10.074 -12.311 25.437 1.0 90.35 ? 76 TYR A C 1 Q76EI6 UNP 76 Y ATOM 604 C CB . TYR A 1 76 ? -10.811 -14.671 24.896 1.0 90.35 ? 76 TYR A CB 1 Q76EI6 UNP 76 Y ATOM 605 O O . TYR A 1 76 ? -9.958 -12.378 26.660 1.0 90.35 ? 76 TYR A O 1 Q76EI6 UNP 76 Y ATOM 606 C CG . TYR A 1 76 ? -11.945 -15.554 24.423 1.0 90.35 ? 76 TYR A CG 1 Q76EI6 UNP 76 Y ATOM 607 C CD1 . TYR A 1 76 ? -13.135 -15.599 25.174 1.0 90.35 ? 76 TYR A CD1 1 Q76EI6 UNP 76 Y ATOM 608 C CD2 . TYR A 1 76 ? -11.820 -16.324 23.250 1.0 90.35 ? 76 TYR A CD2 1 Q76EI6 UNP 76 Y ATOM 609 C CE1 . TYR A 1 76 ? -14.197 -16.425 24.769 1.0 90.35 ? 76 TYR A CE1 1 Q76EI6 UNP 76 Y ATOM 610 C CE2 . TYR A 1 76 ? -12.880 -17.161 22.852 1.0 90.35 ? 76 TYR A CE2 1 Q76EI6 UNP 76 Y ATOM 611 O OH . TYR A 1 76 ? -15.074 -18.044 23.243 1.0 90.35 ? 76 TYR A OH 1 Q76EI6 UNP 76 Y ATOM 612 C CZ . TYR A 1 76 ? -14.066 -17.211 23.606 1.0 90.35 ? 76 TYR A CZ 1 Q76EI6 UNP 76 Y ATOM 613 N N . LEU A 1 77 ? -9.292 -11.512 24.710 1.0 91.50 ? 77 LEU A N 1 Q76EI6 UNP 77 L ATOM 614 C CA . LEU A 1 77 ? -8.243 -10.677 25.294 1.0 91.50 ? 77 LEU A CA 1 Q76EI6 UNP 77 L ATOM 615 C C . LEU A 1 77 ? -8.817 -9.364 25.855 1.0 91.50 ? 77 LEU A C 1 Q76EI6 UNP 77 L ATOM 616 C CB . LEU A 1 77 ? -7.141 -10.436 24.247 1.0 91.50 ? 77 LEU A CB 1 Q76EI6 UNP 77 L ATOM 617 O O . LEU A 1 77 ? -9.894 -8.925 25.447 1.0 91.50 ? 77 LEU A O 1 Q76EI6 UNP 77 L ATOM 618 C CG . LEU A 1 77 ? -6.352 -11.697 23.862 1.0 91.50 ? 77 LEU A CG 1 Q76EI6 UNP 77 L ATOM 619 C CD1 . LEU A 1 77 ? -5.501 -11.402 22.629 1.0 91.50 ? 77 LEU A CD1 1 Q76EI6 UNP 77 L ATOM 620 C CD2 . LEU A 1 77 ? -5.424 -12.151 24.990 1.0 91.50 ? 77 LEU A CD2 1 Q76EI6 UNP 77 L ATOM 621 N N . PRO A 1 78 ? -8.090 -8.667 26.746 1.0 91.67 ? 78 PRO A N 1 Q76EI6 UNP 78 P ATOM 622 C CA . PRO A 1 78 ? -8.551 -7.399 27.294 1.0 91.67 ? 78 PRO A CA 1 Q76EI6 UNP 78 P ATOM 623 C C . PRO A 1 78 ? -8.878 -6.356 26.218 1.0 91.67 ? 78 PRO A C 1 Q76EI6 UNP 78 P ATOM 624 C CB . PRO A 1 78 ? -7.429 -6.919 28.218 1.0 91.67 ? 78 PRO A CB 1 Q76EI6 UNP 78 P ATOM 625 O O . PRO A 1 78 ? -8.246 -6.296 25.158 1.0 91.67 ? 78 PRO A O 1 Q76EI6 UNP 78 P ATOM 626 C CG . PRO A 1 78 ? -6.743 -8.216 28.643 1.0 91.67 ? 78 PRO A CG 1 Q76EI6 UNP 78 P ATOM 627 C CD . PRO A 1 78 ? -6.853 -9.084 27.393 1.0 91.67 ? 78 PRO A CD 1 Q76EI6 UNP 78 P ATOM 628 N N . LYS A 1 79 ? -9.815 -5.459 26.540 1.0 89.90 ? 79 LYS A N 1 Q76EI6 UNP 79 K ATOM 629 C CA . LYS A 1 79 ? -10.264 -4.361 25.665 1.0 89.90 ? 79 LYS A CA 1 Q76EI6 UNP 79 K ATOM 630 C C . LYS A 1 79 ? -9.111 -3.501 25.129 1.0 89.90 ? 79 LYS A C 1 Q76EI6 UNP 79 K ATOM 631 C CB . LYS A 1 79 ? -11.284 -3.522 26.454 1.0 89.90 ? 79 LYS A CB 1 Q76EI6 UNP 79 K ATOM 632 O O . LYS A 1 79 ? -9.133 -3.110 23.965 1.0 89.90 ? 79 LYS A O 1 Q76EI6 UNP 79 K ATOM 633 C CG . LYS A 1 79 ? -11.920 -2.406 25.616 1.0 89.90 ? 79 LYS A CG 1 Q76EI6 UNP 79 K ATOM 634 C CD . LYS A 1 79 ? -13.033 -1.685 26.392 1.0 89.90 ? 79 LYS A CD 1 Q76EI6 UNP 79 K ATOM 635 C CE . LYS A 1 79 ? -13.610 -0.601 25.484 1.0 89.90 ? 79 LYS A CE 1 Q76EI6 UNP 79 K ATOM 636 N NZ . LYS A 1 79 ? -14.853 0.039 25.989 1.0 89.90 ? 79 LYS A NZ 1 Q76EI6 UNP 79 K ATOM 637 N N . ILE A 1 80 ? -8.087 -3.256 25.950 1.0 92.06 ? 80 ILE A N 1 Q76EI6 UNP 80 I ATOM 638 C CA . ILE A 1 80 ? -6.888 -2.507 25.545 1.0 92.06 ? 80 ILE A CA 1 Q76EI6 UNP 80 I ATOM 639 C C . ILE A 1 80 ? -6.093 -3.228 24.450 1.0 92.06 ? 80 ILE A C 1 Q76EI6 UNP 80 I ATOM 640 C CB . ILE A 1 80 ? -6.010 -2.174 26.775 1.0 92.06 ? 80 ILE A CB 1 Q76EI6 UNP 80 I ATOM 641 O O . ILE A 1 80 ? -5.619 -2.589 23.516 1.0 92.06 ? 80 ILE A O 1 Q76EI6 UNP 80 I ATOM 642 C CG1 . ILE A 1 80 ? -4.779 -1.309 26.426 1.0 92.06 ? 80 ILE A CG1 1 Q76EI6 UNP 80 I ATOM 643 C CG2 . ILE A 1 80 ? -5.527 -3.429 27.529 1.0 92.06 ? 80 ILE A CG2 1 Q76EI6 UNP 80 I ATOM 644 C CD1 . ILE A 1 80 ? -5.125 0.054 25.812 1.0 92.06 ? 80 ILE A CD1 1 Q76EI6 UNP 80 I ATOM 645 N N . VAL A 1 81 ? -5.999 -4.560 24.511 1.0 94.69 ? 81 VAL A N 1 Q76EI6 UNP 81 V ATOM 646 C CA . VAL A 1 81 ? -5.298 -5.347 23.490 1.0 94.69 ? 81 VAL A CA 1 Q76EI6 UNP 81 V ATOM 647 C C . VAL A 1 81 ? -6.066 -5.293 22.174 1.0 94.69 ? 81 VAL A C 1 Q76EI6 UNP 81 V ATOM 648 C CB . VAL A 1 81 ? -5.054 -6.801 23.940 1.0 94.69 ? 81 VAL A CB 1 Q76EI6 UNP 81 V ATOM 649 O O . VAL A 1 81 ? -5.439 -5.137 21.132 1.0 94.69 ? 81 VAL A O 1 Q76EI6 UNP 81 V ATOM 650 C CG1 . VAL A 1 81 ? -4.185 -7.554 22.925 1.0 94.69 ? 81 VAL A CG1 1 Q76EI6 UNP 81 V ATOM 651 C CG2 . VAL A 1 81 ? -4.321 -6.855 25.288 1.0 94.69 ? 81 VAL A CG2 1 Q76EI6 UNP 81 V ATOM 652 N N . CYS A 1 82 ? -7.405 -5.328 22.208 1.0 94.47 ? 82 CYS A N 1 Q76EI6 UNP 82 C ATOM 653 C CA . CYS A 1 82 ? -8.230 -5.121 21.012 1.0 94.47 ? 82 CYS A CA 1 Q76EI6 UNP 82 C ATOM 654 C C . CYS A 1 82 ? -7.952 -3.753 20.377 1.0 94.47 ? 82 CYS A C 1 Q76EI6 UNP 82 C ATOM 655 C CB . CYS A 1 82 ? -9.719 -5.236 21.367 1.0 94.47 ? 82 CYS A CB 1 Q76EI6 UNP 82 C ATOM 656 O O . CYS A 1 82 ? -7.644 -3.671 19.188 1.0 94.47 ? 82 CYS A O 1 Q76EI6 UNP 82 C ATOM 657 S SG . CYS A 1 82 ? -10.824 -4.723 20.035 1.0 94.47 ? 82 CYS A SG 1 Q76EI6 UNP 82 C ATOM 658 N N . ALA A 1 83 ? -8.001 -2.688 21.185 1.0 94.36 ? 83 ALA A N 1 Q76EI6 UNP 83 A ATOM 659 C CA . ALA A 1 83 ? -7.782 -1.326 20.713 1.0 94.36 ? 83 ALA A CA 1 Q76EI6 UNP 83 A ATOM 660 C C . ALA A 1 83 ? -6.401 -1.161 20.061 1.0 94.36 ? 83 ALA A C 1 Q76EI6 UNP 83 A ATOM 661 C CB . ALA A 1 83 ? -7.968 -0.362 21.890 1.0 94.36 ? 83 ALA A CB 1 Q76EI6 UNP 83 A ATOM 662 O O . ALA A 1 83 ? -6.312 -0.664 18.941 1.0 94.36 ? 83 ALA A O 1 Q76EI6 UNP 83 A ATOM 663 N N . LEU A 1 84 ? -5.333 -1.618 20.727 1.0 96.50 ? 84 LEU A N 1 Q76EI6 UNP 84 L ATOM 664 C CA . LEU A 1 84 ? -3.961 -1.512 20.219 1.0 96.50 ? 84 LEU A CA 1 Q76EI6 UNP 84 L ATOM 665 C C . LEU A 1 84 ? -3.717 -2.400 18.995 1.0 96.50 ? 84 LEU A C 1 Q76EI6 UNP 84 L ATOM 666 C CB . LEU A 1 84 ? -2.968 -1.865 21.340 1.0 96.50 ? 84 LEU A CB 1 Q76EI6 UNP 84 L ATOM 667 O O . LEU A 1 84 ? -3.059 -1.965 18.050 1.0 96.50 ? 84 LEU A O 1 Q76EI6 UNP 84 L ATOM 668 C CG . LEU A 1 84 ? -2.925 -0.861 22.507 1.0 96.50 ? 84 LEU A CG 1 Q76EI6 UNP 84 L ATOM 669 C CD1 . LEU A 1 84 ? -1.950 -1.373 23.569 1.0 96.50 ? 84 LEU A CD1 1 Q76EI6 UNP 84 L ATOM 670 C CD2 . LEU A 1 84 ? -2.473 0.533 22.067 1.0 96.50 ? 84 LEU A CD2 1 Q76EI6 UNP 84 L ATOM 671 N N . THR A 1 85 ? -4.272 -3.616 18.990 1.0 96.61 ? 85 THR A N 1 Q76EI6 UNP 85 T ATOM 672 C CA . THR A 1 85 ? -4.158 -4.541 17.855 1.0 96.61 ? 85 THR A CA 1 Q76EI6 UNP 85 T ATOM 673 C C . THR A 1 85 ? -4.846 -3.960 16.632 1.0 96.61 ? 85 THR A C 1 Q76EI6 UNP 85 T ATOM 674 C CB . THR A 1 85 ? -4.743 -5.926 18.169 1.0 96.61 ? 85 THR A CB 1 Q76EI6 UNP 85 T ATOM 675 O O . THR A 1 85 ? -4.218 -3.840 15.586 1.0 96.61 ? 85 THR A O 1 Q76EI6 UNP 85 T ATOM 676 C CG2 . THR A 1 85 ? -4.585 -6.916 17.016 1.0 96.61 ? 85 THR A CG2 1 Q76EI6 UNP 85 T ATOM 677 O OG1 . THR A 1 85 ? -4.075 -6.481 19.273 1.0 96.61 ? 85 THR A OG1 1 Q76EI6 UNP 85 T ATOM 678 N N . GLY A 1 86 ? -6.109 -3.543 16.758 1.0 95.91 ? 86 GLY A N 1 Q76EI6 UNP 86 G ATOM 679 C CA . GLY A 1 86 ? -6.843 -2.917 15.662 1.0 95.91 ? 86 GLY A CA 1 Q76EI6 UNP 86 G ATOM 680 C C . GLY A 1 86 ? -6.150 -1.647 15.174 1.0 95.91 ? 86 GLY A C 1 Q76EI6 UNP 86 G ATOM 681 O O . GLY A 1 86 ? -5.932 -1.488 13.974 1.0 95.91 ? 86 GLY A O 1 Q76EI6 UNP 86 G ATOM 682 N N . PHE A 1 87 ? -5.746 -0.773 16.099 1.0 97.60 ? 87 PHE A N 1 Q76EI6 UNP 87 F ATOM 683 C CA . PHE A 1 87 ? -5.057 0.474 15.782 1.0 97.60 ? 87 PHE A CA 1 Q76EI6 UNP 87 F ATOM 684 C C . PHE A 1 87 ? -3.791 0.239 14.963 1.0 97.60 ? 87 PHE A C 1 Q76EI6 UNP 87 F ATOM 685 C CB . PHE A 1 87 ? -4.715 1.212 17.079 1.0 97.60 ? 87 PHE A CB 1 Q76EI6 UNP 87 F ATOM 686 O O . PHE A 1 87 ? -3.674 0.772 13.860 1.0 97.60 ? 87 PHE A O 1 Q76EI6 UNP 87 F ATOM 687 C CG . PHE A 1 87 ? -3.823 2.414 16.862 1.0 97.60 ? 87 PHE A CG 1 Q76EI6 UNP 87 F ATOM 688 C CD1 . PHE A 1 87 ? -2.464 2.375 17.228 1.0 97.60 ? 87 PHE A CD1 1 Q76EI6 UNP 87 F ATOM 689 C CD2 . PHE A 1 87 ? -4.350 3.558 16.244 1.0 97.60 ? 87 PHE A CD2 1 Q76EI6 UNP 87 F ATOM 690 C CE1 . PHE A 1 87 ? -1.638 3.485 16.981 1.0 97.60 ? 87 PHE A CE1 1 Q76EI6 UNP 87 F ATOM 691 C CE2 . PHE A 1 87 ? -3.527 4.666 16.003 1.0 97.60 ? 87 PHE A CE2 1 Q76EI6 UNP 87 F ATOM 692 C CZ . PHE A 1 87 ? -2.173 4.633 16.370 1.0 97.60 ? 87 PHE A CZ 1 Q76EI6 UNP 87 F ATOM 693 N N . GLY A 1 88 ? -2.858 -0.570 15.469 1.0 98.10 ? 88 GLY A N 1 Q76EI6 UNP 88 G ATOM 694 C CA . GLY A 1 88 ? -1.596 -0.815 14.780 1.0 98.10 ? 88 GLY A CA 1 Q76EI6 UNP 88 G ATOM 695 C C . GLY A 1 88 ? -1.800 -1.542 13.451 1.0 98.10 ? 88 GLY A C 1 Q76EI6 UNP 88 G ATOM 696 O O . GLY A 1 88 ? -1.172 -1.189 12.459 1.0 98.10 ? 88 GLY A O 1 Q76EI6 UNP 88 G ATOM 697 N N . PHE A 1 89 ? -2.738 -2.488 13.399 1.0 97.54 ? 89 PHE A N 1 Q76EI6 UNP 89 F ATOM 698 C CA . PHE A 1 89 ? -3.009 -3.286 12.209 1.0 97.54 ? 89 PHE A CA 1 Q76EI6 UNP 89 F ATOM 699 C C . PHE A 1 89 ? -3.557 -2.431 11.059 1.0 97.54 ? 89 PHE A C 1 Q76EI6 UNP 89 F ATOM 700 C CB . PHE A 1 89 ? -3.967 -4.405 12.618 1.0 97.54 ? 89 PHE A CB 1 Q76EI6 UNP 89 F ATOM 701 O O . PHE A 1 89 ? -3.016 -2.456 9.953 1.0 97.54 ? 89 PHE A O 1 Q76EI6 UNP 89 F ATOM 702 C CG . PHE A 1 89 ? -4.274 -5.388 11.525 1.0 97.54 ? 89 PHE A CG 1 Q76EI6 UNP 89 F ATOM 703 C CD1 . PHE A 1 89 ? -5.293 -5.103 10.604 1.0 97.54 ? 89 PHE A CD1 1 Q76EI6 UNP 89 F ATOM 704 C CD2 . PHE A 1 89 ? -3.548 -6.590 11.439 1.0 97.54 ? 89 PHE A CD2 1 Q76EI6 UNP 89 F ATOM 705 C CE1 . PHE A 1 89 ? -5.600 -6.036 9.611 1.0 97.54 ? 89 PHE A CE1 1 Q76EI6 UNP 89 F ATOM 706 C CE2 . PHE A 1 89 ? -3.877 -7.531 10.454 1.0 97.54 ? 89 PHE A CE2 1 Q76EI6 UNP 89 F ATOM 707 C CZ . PHE A 1 89 ? -4.922 -7.261 9.556 1.0 97.54 ? 89 PHE A CZ 1 Q76EI6 UNP 89 F ATOM 708 N N . TYR A 1 90 ? -4.589 -1.622 11.316 1.0 97.30 ? 90 TYR A N 1 Q76EI6 UNP 90 Y ATOM 709 C CA . TYR A 1 90 ? -5.146 -0.733 10.293 1.0 97.30 ? 90 TYR A CA 1 Q76EI6 UNP 90 Y ATOM 710 C C . TYR A 1 90 ? -4.193 0.417 9.951 1.0 97.30 ? 90 TYR A C 1 Q76EI6 UNP 90 Y ATOM 711 C CB . TYR A 1 90 ? -6.524 -0.223 10.731 1.0 97.30 ? 90 TYR A CB 1 Q76EI6 UNP 90 Y ATOM 712 O O . TYR A 1 90 ? -4.068 0.772 8.778 1.0 97.30 ? 90 TYR A O 1 Q76EI6 UNP 90 Y ATOM 713 C CG . TYR A 1 90 ? -7.577 -1.310 10.884 1.0 97.30 ? 90 TYR A CG 1 Q76EI6 UNP 90 Y ATOM 714 C CD1 . TYR A 1 90 ? -7.861 -2.181 9.814 1.0 97.30 ? 90 TYR A CD1 1 Q76EI6 UNP 90 Y ATOM 715 C CD2 . TYR A 1 90 ? -8.289 -1.445 12.091 1.0 97.30 ? 90 TYR A CD2 1 Q76EI6 UNP 90 Y ATOM 716 C CE1 . TYR A 1 90 ? -8.846 -3.176 9.954 1.0 97.30 ? 90 TYR A CE1 1 Q76EI6 UNP 90 Y ATOM 717 C CE2 . TYR A 1 90 ? -9.281 -2.431 12.236 1.0 97.30 ? 90 TYR A CE2 1 Q76EI6 UNP 90 Y ATOM 718 O OH . TYR A 1 90 ? -10.543 -4.234 11.266 1.0 97.30 ? 90 TYR A OH 1 Q76EI6 UNP 90 Y ATOM 719 C CZ . TYR A 1 90 ? -9.571 -3.292 11.157 1.0 97.30 ? 90 TYR A CZ 1 Q76EI6 UNP 90 Y ATOM 720 N N . SER A 1 91 ? -3.452 0.938 10.935 1.0 98.29 ? 91 SER A N 1 Q76EI6 UNP 91 S ATOM 721 C CA . SER A 1 91 ? -2.423 1.952 10.682 1.0 98.29 ? 91 SER A CA 1 Q76EI6 UNP 91 S ATOM 722 C C . SER A 1 91 ? -1.320 1.426 9.767 1.0 98.29 ? 91 SER A C 1 Q76EI6 UNP 91 S ATOM 723 C CB . SER A 1 91 ? -1.773 2.448 11.972 1.0 98.29 ? 91 SER A CB 1 Q76EI6 UNP 91 S ATOM 724 O O . SER A 1 91 ? -0.884 2.150 8.879 1.0 98.29 ? 91 SER A O 1 Q76EI6 UNP 91 S ATOM 725 O OG . SER A 1 91 ? -2.717 3.020 12.843 1.0 98.29 ? 91 SER A OG 1 Q76EI6 UNP 91 S ATOM 726 N N . SER A 1 92 ? -0.887 0.170 9.924 1.0 98.37 ? 92 SER A N 1 Q76EI6 UNP 92 S ATOM 727 C CA . SER A 1 92 ? 0.097 -0.458 9.034 1.0 98.37 ? 92 SER A CA 1 Q76EI6 UNP 92 S ATOM 728 C C . SER A 1 92 ? -0.389 -0.571 7.591 1.0 98.37 ? 92 SER A C 1 Q76EI6 UNP 92 S ATOM 729 C CB . SER A 1 92 ? 0.434 -1.866 9.513 1.0 98.37 ? 92 SER A CB 1 Q76EI6 UNP 92 S ATOM 730 O O . SER A 1 92 ? 0.384 -0.299 6.670 1.0 98.37 ? 92 SER A O 1 Q76EI6 UNP 92 S ATOM 731 O OG . SER A 1 92 ? 1.391 -1.816 10.537 1.0 98.37 ? 92 SER A OG 1 Q76EI6 UNP 92 S ATOM 732 N N . ILE A 1 93 ? -1.659 -0.936 7.382 1.0 97.54 ? 93 ILE A N 1 Q76EI6 UNP 93 I ATOM 733 C CA . ILE A 1 93 ? -2.259 -1.028 6.041 1.0 97.54 ? 93 ILE A CA 1 Q76EI6 UNP 93 I ATOM 734 C C . ILE A 1 93 ? -2.180 0.333 5.339 1.0 97.54 ? 93 ILE A C 1 Q76EI6 UNP 93 I ATOM 735 C CB . ILE A 1 93 ? -3.713 -1.559 6.128 1.0 97.54 ? 93 ILE A CB 1 Q76EI6 UNP 93 I ATOM 736 O O . ILE A 1 93 ? -1.650 0.432 4.233 1.0 97.54 ? 93 ILE A O 1 Q76EI6 UNP 93 I ATOM 737 C CG1 . ILE A 1 93 ? -3.703 -3.048 6.544 1.0 97.54 ? 93 ILE A CG1 1 Q76EI6 UNP 93 I ATOM 738 C CG2 . ILE A 1 93 ? -4.456 -1.389 4.788 1.0 97.54 ? 93 ILE A CG2 1 Q76EI6 UNP 93 I ATOM 739 C CD1 . ILE A 1 93 ? -5.074 -3.604 6.950 1.0 97.54 ? 93 ILE A CD1 1 Q76EI6 UNP 93 I ATOM 740 N N . TYR A 1 94 ? -2.646 1.395 5.997 1.0 98.49 ? 94 TYR A N 1 Q76EI6 UNP 94 Y ATOM 741 C CA . TYR A 1 94 ? -2.642 2.736 5.408 1.0 98.49 ? 94 TYR A CA 1 Q76EI6 UNP 94 Y ATOM 742 C C . TYR A 1 94 ? -1.247 3.378 5.355 1.0 98.49 ? 94 TYR A C 1 Q76EI6 UNP 94 Y ATOM 743 C CB . TYR A 1 94 ? -3.648 3.612 6.155 1.0 98.49 ? 94 TYR A CB 1 Q76EI6 UNP 94 Y ATOM 744 O O . TYR A 1 94 ? -0.949 4.146 4.442 1.0 98.49 ? 94 TYR A O 1 Q76EI6 UNP 94 Y ATOM 745 C CG . TYR A 1 94 ? -5.098 3.213 5.932 1.0 98.49 ? 94 TYR A CG 1 Q76EI6 UNP 94 Y ATOM 746 C CD1 . TYR A 1 94 ? -5.651 3.255 4.637 1.0 98.49 ? 94 TYR A CD1 1 Q76EI6 UNP 94 Y ATOM 747 C CD2 . TYR A 1 94 ? -5.909 2.834 7.018 1.0 98.49 ? 94 TYR A CD2 1 Q76EI6 UNP 94 Y ATOM 748 C CE1 . TYR A 1 94 ? -7.013 2.958 4.439 1.0 98.49 ? 94 TYR A CE1 1 Q76EI6 UNP 94 Y ATOM 749 C CE2 . TYR A 1 94 ? -7.273 2.537 6.827 1.0 98.49 ? 94 TYR A CE2 1 Q76EI6 UNP 94 Y ATOM 750 O OH . TYR A 1 94 ? -9.146 2.331 5.318 1.0 98.49 ? 94 TYR A OH 1 Q76EI6 UNP 94 Y ATOM 751 C CZ . TYR A 1 94 ? -7.831 2.605 5.531 1.0 98.49 ? 94 TYR A CZ 1 Q76EI6 UNP 94 Y ATOM 752 N N . CYS A 1 95 ? -0.339 3.013 6.261 1.0 98.55 ? 95 CYS A N 1 Q76EI6 UNP 95 C ATOM 753 C CA . CYS A 1 95 ? 1.054 3.445 6.168 1.0 98.55 ? 95 CYS A CA 1 Q76EI6 UNP 95 C ATOM 754 C C . CYS A 1 95 ? 1.684 2.882 4.888 1.0 98.55 ? 95 CYS A C 1 Q76EI6 UNP 95 C ATOM 755 C CB . CYS A 1 95 ? 1.790 3.025 7.447 1.0 98.55 ? 95 CYS A CB 1 Q76EI6 UNP 95 C ATOM 756 O O . CYS A 1 95 ? 2.354 3.602 4.146 1.0 98.55 ? 95 CYS A O 1 Q76EI6 UNP 95 C ATOM 757 S SG . CYS A 1 95 ? 3.422 3.812 7.518 1.0 98.55 ? 95 CYS A SG 1 Q76EI6 UNP 95 C ATOM 758 N N . SER A 1 96 ? 1.379 1.623 4.567 1.0 98.20 ? 96 SER A N 1 Q76EI6 UNP 96 S ATOM 759 C CA . SER A 1 96 ? 1.850 0.959 3.351 1.0 98.20 ? 96 SER A CA 1 Q76EI6 UNP 96 S ATOM 760 C C . SER A 1 96 ? 1.337 1.645 2.081 1.0 98.20 ? 96 SER A C 1 Q76EI6 UNP 96 S ATOM 761 C CB . SER A 1 96 ? 1.479 -0.527 3.368 1.0 98.20 ? 96 SER A CB 1 Q76EI6 UNP 96 S ATOM 762 O O . SER A 1 96 ? 2.132 1.907 1.179 1.0 98.20 ? 96 SER A O 1 Q76EI6 UNP 96 S ATOM 763 O OG . SER A 1 96 ? 1.974 -1.116 4.553 1.0 98.20 ? 96 SER A OG 1 Q76EI6 UNP 96 S ATOM 764 N N . THR A 1 97 ? 0.057 2.037 2.007 1.0 98.20 ? 97 THR A N 1 Q76EI6 UNP 97 T ATOM 765 C CA . THR A 1 97 ? -0.484 2.749 0.828 1.0 98.20 ? 97 THR A CA 1 Q76EI6 UNP 97 T ATOM 766 C C . THR A 1 97 ? 0.240 4.075 0.574 1.0 98.20 ? 97 THR A C 1 Q76EI6 UNP 97 T ATOM 767 C CB . THR A 1 97 ? -1.997 3.019 0.923 1.0 98.20 ? 97 THR A CB 1 Q76EI6 UNP 97 T ATOM 768 O O . THR A 1 97 ? 0.646 4.357 -0.558 1.0 98.20 ? 97 THR A O 1 Q76EI6 UNP 97 T ATOM 769 C CG2 . THR A 1 97 ? -2.831 1.747 1.035 1.0 98.20 ? 97 THR A CG2 1 Q76EI6 UNP 97 T ATOM 770 O OG1 . THR A 1 97 ? -2.304 3.822 2.026 1.0 98.20 ? 97 THR A OG1 1 Q76EI6 UNP 97 T ATOM 771 N N . TRP A 1 98 ? 0.475 4.873 1.617 1.0 98.38 ? 98 TRP A N 1 Q76EI6 UNP 98 W ATOM 772 C CA . TRP A 1 98 ? 1.203 6.141 1.514 1.0 98.38 ? 98 TRP A CA 1 Q76EI6 UNP 98 W ATOM 773 C C . TRP A 1 98 ? 2.679 5.950 1.164 1.0 98.38 ? 98 TRP A C 1 Q76EI6 UNP 98 W ATOM 774 C CB . TRP A 1 98 ? 1.057 6.916 2.823 1.0 98.38 ? 98 TRP A CB 1 Q76EI6 UNP 98 W ATOM 775 O O . TRP A 1 98 ? 3.224 6.681 0.331 1.0 98.38 ? 98 TRP A O 1 Q76EI6 UNP 98 W ATOM 776 C CG . TRP A 1 98 ? -0.179 7.744 2.893 1.0 98.38 ? 98 TRP A CG 1 Q76EI6 UNP 98 W ATOM 777 C CD1 . TRP A 1 98 ? -1.428 7.284 3.122 1.0 98.38 ? 98 TRP A CD1 1 Q76EI6 UNP 98 W ATOM 778 C CD2 . TRP A 1 98 ? -0.303 9.188 2.722 1.0 98.38 ? 98 TRP A CD2 1 Q76EI6 UNP 98 W ATOM 779 C CE2 . TRP A 1 98 ? -1.678 9.538 2.854 1.0 98.38 ? 98 TRP A CE2 1 Q76EI6 UNP 98 W ATOM 780 C CE3 . TRP A 1 98 ? 0.608 10.239 2.476 1.0 98.38 ? 98 TRP A CE3 1 Q76EI6 UNP 98 W ATOM 781 N NE1 . TRP A 1 98 ? -2.309 8.344 3.101 1.0 98.38 ? 98 TRP A NE1 1 Q76EI6 UNP 98 W ATOM 782 C CH2 . TRP A 1 98 ? -1.206 11.881 2.507 1.0 98.38 ? 98 TRP A CH2 1 Q76EI6 UNP 98 W ATOM 783 C CZ2 . TRP A 1 98 ? -2.136 10.856 2.748 1.0 98.38 ? 98 TRP A CZ2 1 Q76EI6 UNP 98 W ATOM 784 C CZ3 . TRP A 1 98 ? 0.161 11.571 2.370 1.0 98.38 ? 98 TRP A CZ3 1 Q76EI6 UNP 98 W ATOM 785 N N . LEU A 1 99 ? 3.332 4.944 1.744 1.0 98.58 ? 99 LEU A N 1 Q76EI6 UNP 99 L ATOM 786 C CA . LEU A 1 99 ? 4.720 4.612 1.425 1.0 98.58 ? 99 LEU A CA 1 Q76EI6 UNP 99 L ATOM 787 C C . LEU A 1 99 ? 4.867 4.143 -0.027 1.0 98.58 ? 99 LEU A C 1 Q76EI6 UNP 99 L ATOM 788 C CB . LEU A 1 99 ? 5.224 3.559 2.422 1.0 98.58 ? 99 LEU A CB 1 Q76EI6 UNP 99 L ATOM 789 O O . LEU A 1 99 ? 5.815 4.550 -0.701 1.0 98.58 ? 99 LEU A O 1 Q76EI6 UNP 99 L ATOM 790 C CG . LEU A 1 99 ? 5.446 4.137 3.832 1.0 98.58 ? 99 LEU A CG 1 Q76EI6 UNP 99 L ATOM 791 C CD1 . LEU A 1 99 ? 5.598 2.999 4.826 1.0 98.58 ? 99 LEU A CD1 1 Q76EI6 UNP 99 L ATOM 792 C CD2 . LEU A 1 99 ? 6.718 4.990 3.902 1.0 98.58 ? 99 LEU A CD2 1 Q76EI6 UNP 99 L ATOM 793 N N . LEU A 1 100 ? 3.915 3.364 -0.550 1.0 97.96 ? 100 LEU A N 1 Q76EI6 UNP 100 L ATOM 794 C CA . LEU A 1 100 ? 3.879 2.965 -1.960 1.0 97.96 ? 100 LEU A CA 1 Q76EI6 UNP 100 L ATOM 795 C C . LEU A 1 100 ? 3.693 4.163 -2.895 1.0 97.96 ? 100 LEU A C 1 Q76EI6 UNP 100 L ATOM 796 C CB . LEU A 1 100 ? 2.758 1.941 -2.182 1.0 97.96 ? 100 LEU A CB 1 Q76EI6 UNP 100 L ATOM 797 O O . LEU A 1 100 ? 4.382 4.247 -3.918 1.0 97.96 ? 100 LEU A O 1 Q76EI6 UNP 100 L ATOM 798 C CG . LEU A 1 100 ? 3.047 0.558 -1.580 1.0 97.96 ? 100 LEU A CG 1 Q76EI6 UNP 100 L ATOM 799 C CD1 . LEU A 1 100 ? 1.772 -0.270 -1.626 1.0 97.96 ? 100 LEU A CD1 1 Q76EI6 UNP 100 L ATOM 800 C CD2 . LEU A 1 100 ? 4.139 -0.187 -2.342 1.0 97.96 ? 100 LEU A CD2 1 Q76EI6 UNP 100 L ATOM 801 N N . ALA A 1 101 ? 2.839 5.125 -2.540 1.0 98.42 ? 101 ALA A N 1 Q76EI6 UNP 101 A ATOM 802 C CA . ALA A 1 101 ? 2.716 6.372 -3.293 1.0 98.42 ? 101 ALA A CA 1 Q76EI6 UNP 101 A ATOM 803 C C . ALA A 1 101 ? 4.035 7.162 -3.289 1.0 98.42 ? 101 ALA A C 1 Q76EI6 UNP 101 A ATOM 804 C CB . ALA A 1 101 ? 1.546 7.184 -2.737 1.0 98.42 ? 101 ALA A CB 1 Q76EI6 UNP 101 A ATOM 805 O O . ALA A 1 101 ? 4.512 7.569 -4.350 1.0 98.42 ? 101 ALA A O 1 Q76EI6 UNP 101 A ATOM 806 N N . GLY A 1 102 ? 4.691 7.287 -2.131 1.0 98.36 ? 102 GLY A N 1 Q76EI6 UNP 102 G ATOM 807 C CA . GLY A 1 102 ? 6.015 7.905 -2.020 1.0 98.36 ? 102 GLY A CA 1 Q76EI6 UNP 102 G ATOM 808 C C . GLY A 1 102 ? 7.072 7.208 -2.883 1.0 98.36 ? 102 GLY A C 1 Q76EI6 UNP 102 G ATOM 809 O O . GLY A 1 102 ? 7.827 7.862 -3.604 1.0 98.36 ? 102 GLY A O 1 Q76EI6 UNP 102 G ATOM 810 N N . ILE A 1 103 ? 7.104 5.870 -2.877 1.0 97.54 ? 103 ILE A N 1 Q76EI6 UNP 103 I ATOM 811 C CA . ILE A 1 103 ? 8.005 5.084 -3.733 1.0 97.54 ? 103 ILE A CA 1 Q76EI6 UNP 103 I ATOM 812 C C . ILE A 1 103 ? 7.715 5.380 -5.208 1.0 97.54 ? 103 ILE A C 1 Q76EI6 UNP 103 I ATOM 813 C CB . ILE A 1 103 ? 7.891 3.572 -3.413 1.0 97.54 ? 103 ILE A CB 1 Q76EI6 UNP 103 I ATOM 814 O O . ILE A 1 103 ? 8.650 5.570 -5.985 1.0 97.54 ? 103 ILE A O 1 Q76EI6 UNP 103 I ATOM 815 C CG1 . ILE A 1 103 ? 8.505 3.274 -2.027 1.0 97.54 ? 103 ILE A CG1 1 Q76EI6 UNP 103 I ATOM 816 C CG2 . ILE A 1 103 ? 8.596 2.706 -4.481 1.0 97.54 ? 103 ILE A CG2 1 Q76EI6 UNP 103 I ATOM 817 C CD1 . ILE A 1 103 ? 8.085 1.921 -1.437 1.0 97.54 ? 103 ILE A CD1 1 Q76EI6 UNP 103 I ATOM 818 N N . SER A 1 104 ? 6.444 5.448 -5.597 1.0 98.21 ? 104 SER A N 1 Q76EI6 UNP 104 S ATOM 819 C CA . SER A 1 104 ? 6.020 5.731 -6.973 1.0 98.21 ? 104 SER A CA 1 Q76EI6 UNP 104 S ATOM 820 C C . SER A 1 104 ? 6.485 7.112 -7.439 1.0 98.21 ? 104 SER A C 1 Q76EI6 UNP 104 S ATOM 821 C CB . SER A 1 104 ? 4.499 5.621 -7.091 1.0 98.21 ? 104 SER A CB 1 Q76EI6 UNP 104 S ATOM 822 O O . SER A 1 104 ? 7.042 7.231 -8.535 1.0 98.21 ? 104 SER A O 1 Q76EI6 UNP 104 S ATOM 823 O OG . SER A 1 104 ? 4.090 4.362 -6.613 1.0 98.21 ? 104 SER A OG 1 Q76EI6 UNP 104 S ATOM 824 N N . ILE A 1 105 ? 6.348 8.131 -6.584 1.0 98.19 ? 105 ILE A N 1 Q76EI6 UNP 105 I ATOM 825 C CA . ILE A 1 105 ? 6.858 9.488 -6.827 1.0 98.19 ? 105 ILE A CA 1 Q76EI6 UNP 105 I ATOM 826 C C . ILE A 1 105 ? 8.374 9.456 -7.035 1.0 98.19 ? 105 ILE A C 1 Q76EI6 UNP 105 I ATOM 827 C CB . ILE A 1 105 ? 6.463 10.436 -5.669 1.0 98.19 ? 105 ILE A CB 1 Q76EI6 UNP 105 I ATOM 828 O O . ILE A 1 105 ? 8.863 9.949 -8.048 1.0 98.19 ? 105 ILE A O 1 Q76EI6 UNP 105 I ATOM 829 C CG1 . ILE A 1 105 ? 4.935 10.665 -5.634 1.0 98.19 ? 105 ILE A CG1 1 Q76EI6 UNP 105 I ATOM 830 C CG2 . ILE A 1 105 ? 7.190 11.790 -5.800 1.0 98.19 ? 105 ILE A CG2 1 Q76EI6 UNP 105 I ATOM 831 C CD1 . ILE A 1 105 ? 4.459 11.291 -4.315 1.0 98.19 ? 105 ILE A CD1 1 Q76EI6 UNP 105 I ATOM 832 N N . GLU A 1 106 ? 9.127 8.818 -6.136 1.0 96.69 ? 106 GLU A N 1 Q76EI6 UNP 106 E ATOM 833 C CA . GLU A 1 106 ? 10.589 8.720 -6.242 1.0 96.69 ? 106 GLU A CA 1 Q76EI6 UNP 106 E ATOM 834 C C . GLU A 1 106 ? 11.043 8.029 -7.536 1.0 96.69 ? 106 GLU A C 1 Q76EI6 UNP 106 E ATOM 835 C CB . GLU A 1 106 ? 11.135 7.946 -5.031 1.0 96.69 ? 106 GLU A CB 1 Q76EI6 UNP 106 E ATOM 836 O O . GLU A 1 106 ? 12.027 8.433 -8.165 1.0 96.69 ? 106 GLU A O 1 Q76EI6 UNP 106 E ATOM 837 C CG . GLU A 1 106 ? 11.163 8.785 -3.746 1.0 96.69 ? 106 GLU A CG 1 Q76EI6 UNP 106 E ATOM 838 C CD . GLU A 1 106 ? 12.122 9.972 -3.858 1.0 96.69 ? 106 GLU A CD 1 Q76EI6 UNP 106 E ATOM 839 O OE1 . GLU A 1 106 ? 11.787 11.075 -3.395 1.0 96.69 ? 106 GLU A OE1 1 Q76EI6 UNP 106 E ATOM 840 O OE2 . GLU A 1 106 ? 13.247 9.751 -4.371 1.0 96.69 ? 106 GLU A OE2 1 Q76EI6 UNP 106 E ATOM 841 N N . ARG A 1 107 ? 10.318 6.992 -7.976 1.0 95.88 ? 107 ARG A N 1 Q76EI6 UNP 107 R ATOM 842 C CA . ARG A 1 107 ? 10.596 6.313 -9.251 1.0 95.88 ? 107 ARG A CA 1 Q76EI6 UNP 107 R ATOM 843 C C . ARG A 1 107 ? 10.331 7.213 -10.445 1.0 95.88 ? 107 ARG A C 1 Q76EI6 UNP 107 R ATOM 844 C CB . ARG A 1 107 ? 9.781 5.014 -9.368 1.0 95.88 ? 107 ARG A CB 1 Q76EI6 UNP 107 R ATOM 845 O O . ARG A 1 107 ? 11.156 7.241 -11.357 1.0 95.88 ? 107 ARG A O 1 Q76EI6 UNP 107 R ATOM 846 C CG . ARG A 1 107 ? 10.183 3.933 -8.357 1.0 95.88 ? 107 ARG A CG 1 Q76EI6 UNP 107 R ATOM 847 C CD . ARG A 1 107 ? 11.650 3.540 -8.485 1.0 95.88 ? 107 ARG A CD 1 Q76EI6 UNP 107 R ATOM 848 N NE . ARG A 1 107 ? 12.038 2.570 -7.451 1.0 95.88 ? 107 ARG A NE 1 Q76EI6 UNP 107 R ATOM 849 N NH1 . ARG A 1 107 ? 14.288 2.679 -7.859 1.0 95.88 ? 107 ARG A NH1 1 Q76EI6 UNP 107 R ATOM 850 N NH2 . ARG A 1 107 ? 13.535 1.292 -6.312 1.0 95.88 ? 107 ARG A NH2 1 Q76EI6 UNP 107 R ATOM 851 C CZ . ARG A 1 107 ? 13.273 2.188 -7.208 1.0 95.88 ? 107 ARG A CZ 1 Q76EI6 UNP 107 R ATOM 852 N N . TYR A 1 108 ? 9.222 7.944 -10.428 1.0 97.64 ? 108 TYR A N 1 Q76EI6 UNP 108 Y ATOM 853 C CA . TYR A 1 108 ? 8.888 8.898 -11.474 1.0 97.64 ? 108 TYR A CA 1 Q76EI6 UNP 108 Y ATOM 854 C C . TYR A 1 108 ? 9.913 10.038 -11.552 1.0 97.64 ? 108 TYR A C 1 Q76EI6 UNP 108 Y ATOM 855 C CB . TYR A 1 108 ? 7.464 9.415 -11.246 1.0 97.64 ? 108 TYR A CB 1 Q76EI6 UNP 108 Y ATOM 856 O O . TYR A 1 108 ? 10.495 10.255 -12.615 1.0 97.64 ? 108 TYR A O 1 Q76EI6 UNP 108 Y ATOM 857 C CG . TYR A 1 108 ? 7.115 10.604 -12.114 1.0 97.64 ? 108 TYR A CG 1 Q76EI6 UNP 108 Y ATOM 858 C CD1 . TYR A 1 108 ? 6.720 11.819 -11.520 1.0 97.64 ? 108 TYR A CD1 1 Q76EI6 UNP 108 Y ATOM 859 C CD2 . TYR A 1 108 ? 7.252 10.514 -13.513 1.0 97.64 ? 108 TYR A CD2 1 Q76EI6 UNP 108 Y ATOM 860 C CE1 . TYR A 1 108 ? 6.441 12.940 -12.325 1.0 97.64 ? 108 TYR A CE1 1 Q76EI6 UNP 108 Y ATOM 861 C CE2 . TYR A 1 108 ? 6.993 11.639 -14.315 1.0 97.64 ? 108 TYR A CE2 1 Q76EI6 UNP 108 Y ATOM 862 O OH . TYR A 1 108 ? 6.305 13.913 -14.526 1.0 97.64 ? 108 TYR A OH 1 Q76EI6 UNP 108 Y ATOM 863 C CZ . TYR A 1 108 ? 6.576 12.848 -13.727 1.0 97.64 ? 108 TYR A CZ 1 Q76EI6 UNP 108 Y ATOM 864 N N . LEU A 1 109 ? 10.209 10.710 -10.435 1.0 97.06 ? 109 LEU A N 1 Q76EI6 UNP 109 L ATOM 865 C CA . LEU A 1 109 ? 11.164 11.824 -10.395 1.0 97.06 ? 109 LEU A CA 1 Q76EI6 UNP 109 L ATOM 866 C C . LEU A 1 109 ? 12.562 11.399 -10.856 1.0 97.06 ? 109 LEU A C 1 Q76EI6 UNP 109 L ATOM 867 C CB . LEU A 1 109 ? 11.229 12.404 -8.971 1.0 97.06 ? 109 LEU A CB 1 Q76EI6 UNP 109 L ATOM 868 O O . LEU A 1 109 ? 13.207 12.115 -11.624 1.0 97.06 ? 109 LEU A O 1 Q76EI6 UNP 109 L ATOM 869 C CG . LEU A 1 109 ? 9.950 13.110 -8.483 1.0 97.06 ? 109 LEU A CG 1 Q76EI6 UNP 109 L ATOM 870 C CD1 . LEU A 1 109 ? 10.173 13.611 -7.057 1.0 97.06 ? 109 LEU A CD1 1 Q76EI6 UNP 109 L ATOM 871 C CD2 . LEU A 1 109 ? 9.566 14.299 -9.366 1.0 97.06 ? 109 LEU A CD2 1 Q76EI6 UNP 109 L ATOM 872 N N . GLY A 1 110 ? 13.000 10.200 -10.459 1.0 95.51 ? 110 GLY A N 1 Q76EI6 UNP 110 G ATOM 873 C CA . GLY A 1 110 ? 14.299 9.657 -10.847 1.0 95.51 ? 110 GLY A CA 1 Q76EI6 UNP 110 G ATOM 874 C C . GLY A 1 110 ? 14.472 9.413 -12.352 1.0 95.51 ? 110 GLY A C 1 Q76EI6 UNP 110 G ATOM 875 O O . GLY A 1 110 ? 15.612 9.390 -12.816 1.0 95.51 ? 110 GLY A O 1 Q76EI6 UNP 110 G ATOM 876 N N . VAL A 1 111 ? 13.383 9.238 -13.116 1.0 95.18 ? 111 VAL A N 1 Q76EI6 UNP 111 V ATOM 877 C CA . VAL A 1 111 ? 13.445 9.056 -14.582 1.0 95.18 ? 111 VAL A CA 1 Q76EI6 UNP 111 V ATOM 878 C C . VAL A 1 111 ? 13.013 10.285 -15.370 1.0 95.18 ? 111 VAL A C 1 Q76EI6 UNP 111 V ATOM 879 C CB . VAL A 1 111 ? 12.658 7.829 -15.077 1.0 95.18 ? 111 VAL A CB 1 Q76EI6 UNP 111 V ATOM 880 O O . VAL A 1 111 ? 13.519 10.495 -16.466 1.0 95.18 ? 111 VAL A O 1 Q76EI6 UNP 111 V ATOM 881 C CG1 . VAL A 1 111 ? 13.133 6.549 -14.384 1.0 95.18 ? 111 VAL A CG1 1 Q76EI6 UNP 111 V ATOM 882 C CG2 . VAL A 1 111 ? 11.138 7.958 -14.932 1.0 95.18 ? 111 VAL A CG2 1 Q76EI6 UNP 111 V ATOM 883 N N . ALA A 1 112 ? 12.094 11.090 -14.836 1.0 96.55 ? 112 ALA A N 1 Q76EI6 UNP 112 A ATOM 884 C CA . ALA A 1 112 ? 11.601 12.289 -15.503 1.0 96.55 ? 112 ALA A CA 1 Q76EI6 UNP 112 A ATOM 885 C C . ALA A 1 112 ? 12.605 13.443 -15.427 1.0 96.55 ? 112 ALA A C 1 Q76EI6 UNP 112 A ATOM 886 C CB . ALA A 1 112 ? 10.252 12.654 -14.881 1.0 96.55 ? 112 ALA A CB 1 Q76EI6 UNP 112 A ATOM 887 O O . ALA A 1 112 ? 12.712 14.220 -16.371 1.0 96.55 ? 112 ALA A O 1 Q76EI6 UNP 112 A ATOM 888 N N . PHE A 1 113 ? 13.377 13.521 -14.338 1.0 95.77 ? 113 PHE A N 1 Q76EI6 UNP 113 F ATOM 889 C CA . PHE A 1 113 ? 14.304 14.622 -14.077 1.0 95.77 ? 113 PHE A CA 1 Q76EI6 UNP 113 F ATOM 890 C C . PHE A 1 113 ? 15.701 14.112 -13.682 1.0 95.77 ? 113 PHE A C 1 Q76EI6 UNP 113 F ATOM 891 C CB . PHE A 1 113 ? 13.685 15.542 -13.012 1.0 95.77 ? 113 PHE A CB 1 Q76EI6 UNP 113 F ATOM 892 O O . PHE A 1 113 ? 16.199 14.459 -12.615 1.0 95.77 ? 113 PHE A O 1 Q76EI6 UNP 113 F ATOM 893 C CG . PHE A 1 113 ? 12.276 15.996 -13.330 1.0 95.77 ? 113 PHE A CG 1 Q76EI6 UNP 113 F ATOM 894 C CD1 . PHE A 1 113 ? 12.054 16.975 -14.315 1.0 95.77 ? 113 PHE A CD1 1 Q76EI6 UNP 113 F ATOM 895 C CD2 . PHE A 1 113 ? 11.183 15.419 -12.656 1.0 95.77 ? 113 PHE A CD2 1 Q76EI6 UNP 113 F ATOM 896 C CE1 . PHE A 1 113 ? 10.744 17.374 -14.627 1.0 95.77 ? 113 PHE A CE1 1 Q76EI6 UNP 113 F ATOM 897 C CE2 . PHE A 1 113 ? 9.872 15.818 -12.968 1.0 95.77 ? 113 PHE A CE2 1 Q76EI6 UNP 113 F ATOM 898 C CZ . PHE A 1 113 ? 9.653 16.797 -13.954 1.0 95.77 ? 113 PHE A CZ 1 Q76EI6 UNP 113 F ATOM 899 N N . PRO A 1 114 ? 16.383 13.287 -14.500 1.0 93.22 ? 114 PRO A N 1 Q76EI6 UNP 114 P ATOM 900 C CA . PRO A 1 114 ? 17.566 12.532 -14.069 1.0 93.22 ? 114 PRO A CA 1 Q76EI6 UNP 114 P ATOM 901 C C . PRO A 1 114 ? 18.723 13.410 -13.563 1.0 93.22 ? 114 PRO A C 1 Q76EI6 UNP 114 P ATOM 902 C CB . PRO A 1 114 ? 17.973 11.702 -15.293 1.0 93.22 ? 114 PRO A CB 1 Q76EI6 UNP 114 P ATOM 903 O O . PRO A 1 114 ? 19.371 13.062 -12.574 1.0 93.22 ? 114 PRO A O 1 Q76EI6 UNP 114 P ATOM 904 C CG . PRO A 1 114 ? 17.380 12.466 -16.480 1.0 93.22 ? 114 PRO A CG 1 Q76EI6 UNP 114 P ATOM 905 C CD . PRO A 1 114 ? 16.085 13.025 -15.899 1.0 93.22 ? 114 PRO A CD 1 Q76EI6 UNP 114 P ATOM 906 N N . VAL A 1 115 ? 18.978 14.555 -14.209 1.0 94.49 ? 115 VAL A N 1 Q76EI6 UNP 115 V ATOM 907 C CA . VAL A 1 115 ? 20.053 15.486 -13.818 1.0 94.49 ? 115 VAL A CA 1 Q76EI6 UNP 115 V ATOM 908 C C . VAL A 1 115 ? 19.686 16.228 -12.533 1.0 94.49 ? 115 VAL A C 1 Q76EI6 UNP 115 V ATOM 909 C CB . VAL A 1 115 ? 20.386 16.473 -14.958 1.0 94.49 ? 115 VAL A CB 1 Q76EI6 UNP 115 V ATOM 910 O O . VAL A 1 115 ? 20.425 16.162 -11.551 1.0 94.49 ? 115 VAL A O 1 Q76EI6 UNP 115 V ATOM 911 C CG1 . VAL A 1 115 ? 21.511 17.437 -14.561 1.0 94.49 ? 115 VAL A CG1 1 Q76EI6 UNP 115 V ATOM 912 C CG2 . VAL A 1 115 ? 20.830 15.725 -16.223 1.0 94.49 ? 115 VAL A CG2 1 Q76EI6 UNP 115 V ATOM 913 N N . GLN A 1 116 ? 18.519 16.879 -12.511 1.0 94.63 ? 116 GLN A N 1 Q76EI6 UNP 116 Q ATOM 914 C CA . GLN A 1 116 ? 18.039 17.649 -11.359 1.0 94.63 ? 116 GLN A CA 1 Q76EI6 UNP 116 Q ATOM 915 C C . GLN A 1 116 ? 17.847 16.759 -10.129 1.0 94.63 ? 116 GLN A C 1 Q76EI6 UNP 116 Q ATOM 916 C CB . GLN A 1 116 ? 16.707 18.318 -11.712 1.0 94.63 ? 116 GLN A CB 1 Q76EI6 UNP 116 Q ATOM 917 O O . GLN A 1 116 ? 18.317 17.099 -9.046 1.0 94.63 ? 116 GLN A O 1 Q76EI6 UNP 116 Q ATOM 918 C CG . GLN A 1 116 ? 16.833 19.420 -12.777 1.0 94.63 ? 116 GLN A CG 1 Q76EI6 UNP 116 Q ATOM 919 C CD . GLN A 1 116 ? 15.468 19.926 -13.240 1.0 94.63 ? 116 GLN A CD 1 Q76EI6 UNP 116 Q ATOM 920 N NE2 . GLN A 1 116 ? 15.389 21.107 -13.809 1.0 94.63 ? 116 GLN A NE2 1 Q76EI6 UNP 116 Q ATOM 921 O OE1 . GLN A 1 116 ? 14.459 19.254 -13.131 1.0 94.63 ? 116 GLN A OE1 1 Q76EI6 UNP 116 Q ATOM 922 N N . TYR A 1 117 ? 17.240 15.582 -10.303 1.0 93.65 ? 117 TYR A N 1 Q76EI6 UNP 117 Y ATOM 923 C CA . TYR A 1 117 ? 17.073 14.599 -9.241 1.0 93.65 ? 117 TYR A CA 1 Q76EI6 UNP 117 Y ATOM 924 C C . TYR A 1 117 ? 18.432 14.170 -8.690 1.0 93.65 ? 117 TYR A C 1 Q76EI6 UNP 117 Y ATOM 925 C CB . TYR A 1 117 ? 16.260 13.397 -9.743 1.0 93.65 ? 117 TYR A CB 1 Q76EI6 UNP 117 Y ATOM 926 O O . TYR A 1 117 ? 18.614 14.188 -7.482 1.0 93.65 ? 117 TYR A O 1 Q76EI6 UNP 117 Y ATOM 927 C CG . TYR A 1 117 ? 15.998 12.354 -8.674 1.0 93.65 ? 117 TYR A CG 1 Q76EI6 UNP 117 Y ATOM 928 C CD1 . TYR A 1 117 ? 16.851 11.239 -8.561 1.0 93.65 ? 117 TYR A CD1 1 Q76EI6 UNP 117 Y ATOM 929 C CD2 . TYR A 1 117 ? 14.918 12.508 -7.782 1.0 93.65 ? 117 TYR A CD2 1 Q76EI6 UNP 117 Y ATOM 930 C CE1 . TYR A 1 117 ? 16.626 10.283 -7.552 1.0 93.65 ? 117 TYR A CE1 1 Q76EI6 UNP 117 Y ATOM 931 C CE2 . TYR A 1 117 ? 14.686 11.548 -6.776 1.0 93.65 ? 117 TYR A CE2 1 Q76EI6 UNP 117 Y ATOM 932 O OH . TYR A 1 117 ? 15.382 9.504 -5.684 1.0 93.65 ? 117 TYR A OH 1 Q76EI6 UNP 117 Y ATOM 933 C CZ . TYR A 1 117 ? 15.548 10.437 -6.657 1.0 93.65 ? 117 TYR A CZ 1 Q76EI6 UNP 117 Y ATOM 934 N N . LYS A 1 118 ? 19.432 13.858 -9.530 1.0 92.67 ? 118 LYS A N 1 Q76EI6 UNP 118 K ATOM 935 C CA . LYS A 1 118 ? 20.773 13.473 -9.047 1.0 92.67 ? 118 LYS A CA 1 Q76EI6 UNP 118 K ATOM 936 C C . LYS A 1 118 ? 21.453 14.583 -8.235 1.0 92.67 ? 118 LYS A C 1 Q76EI6 UNP 118 K ATOM 937 C CB . LYS A 1 118 ? 21.641 13.026 -10.234 1.0 92.67 ? 118 LYS A CB 1 Q76EI6 UNP 118 K ATOM 938 O O . LYS A 1 118 ? 22.090 14.264 -7.235 1.0 92.67 ? 118 LYS A O 1 Q76EI6 UNP 118 K ATOM 939 C CG . LYS A 1 118 ? 23.008 12.471 -9.796 1.0 92.67 ? 118 LYS A CG 1 Q76EI6 UNP 118 K ATOM 940 C CD . LYS A 1 118 ? 23.861 12.086 -11.012 1.0 92.67 ? 118 LYS A CD 1 Q76EI6 UNP 118 K ATOM 941 C CE . LYS A 1 118 ? 25.246 11.598 -10.562 1.0 92.67 ? 118 LYS A CE 1 Q76EI6 UNP 118 K ATOM 942 N NZ . LYS A 1 118 ? 26.177 11.437 -11.710 1.0 92.67 ? 118 LYS A NZ 1 Q76EI6 UNP 118 K ATOM 943 N N . LEU A 1 119 ? 21.323 15.844 -8.653 1.0 93.66 ? 119 LEU A N 1 Q76EI6 UNP 119 L ATOM 944 C CA . LEU A 1 119 ? 21.928 16.998 -7.974 1.0 93.66 ? 119 LEU A CA 1 Q76EI6 UNP 119 L ATOM 945 C C . LEU A 1 119 ? 21.196 17.377 -6.677 1.0 93.66 ? 119 LEU A C 1 Q76EI6 UNP 119 L ATOM 946 C CB . LEU A 1 119 ? 21.951 18.193 -8.946 1.0 93.66 ? 119 LEU A CB 1 Q76EI6 UNP 119 L ATOM 947 O O . LEU A 1 119 ? 21.830 17.770 -5.702 1.0 93.66 ? 119 LEU A O 1 Q76EI6 UNP 119 L ATOM 948 C CG . LEU A 1 119 ? 22.901 18.034 -10.148 1.0 93.66 ? 119 LEU A CG 1 Q76EI6 UNP 119 L ATOM 949 C CD1 . LEU A 1 119 ? 22.700 19.200 -11.114 1.0 93.66 ? 119 LEU A CD1 1 Q76EI6 UNP 119 L ATOM 950 C CD2 . LEU A 1 119 ? 24.371 18.003 -9.725 1.0 93.66 ? 119 LEU A CD2 1 Q76EI6 UNP 119 L ATOM 951 N N . SER A 1 120 ? 19.869 17.239 -6.654 1.0 92.38 ? 120 SER A N 1 Q76EI6 UNP 120 S ATOM 952 C CA . SER A 1 120 ? 19.019 17.618 -5.521 1.0 92.38 ? 120 SER A CA 1 Q76EI6 UNP 120 S ATOM 953 C C . SER A 1 120 ? 18.764 16.464 -4.543 1.0 92.38 ? 120 SER A C 1 Q76EI6 UNP 120 S ATOM 954 C CB . SER A 1 120 ? 17.709 18.196 -6.066 1.0 92.38 ? 120 SER A CB 1 Q76EI6 UNP 120 S ATOM 955 O O . SER A 1 120 ? 18.300 16.697 -3.433 1.0 92.38 ? 120 SER A O 1 Q76EI6 UNP 120 S ATOM 956 O OG . SER A 1 120 ? 16.900 18.719 -5.036 1.0 92.38 ? 120 SER A OG 1 Q76EI6 UNP 120 S ATOM 957 N N . ARG A 1 121 ? 19.085 15.210 -4.894 1.0 92.29 ? 121 ARG A N 1 Q76EI6 UNP 121 R ATOM 958 C CA . ARG A 1 121 ? 18.771 14.026 -4.075 1.0 92.29 ? 121 ARG A CA 1 Q76EI6 UNP 121 R ATOM 959 C C . ARG A 1 121 ? 19.322 14.146 -2.652 1.0 92.29 ? 121 ARG A C 1 Q76EI6 UNP 121 R ATOM 960 C CB . ARG A 1 121 ? 19.313 12.757 -4.752 1.0 92.29 ? 121 ARG A CB 1 Q76EI6 UNP 121 R ATOM 961 O O . ARG A 1 121 ? 20.521 13.970 -2.429 1.0 92.29 ? 121 ARG A O 1 Q76EI6 UNP 121 R ATOM 962 C CG . ARG A 1 121 ? 18.855 11.481 -4.039 1.0 92.29 ? 121 ARG A CG 1 Q76EI6 UNP 121 R ATOM 963 C CD . ARG A 1 121 ? 19.485 10.254 -4.703 1.0 92.29 ? 121 ARG A CD 1 Q76EI6 UNP 121 R ATOM 964 N NE . ARG A 1 121 ? 20.918 10.152 -4.367 1.0 92.29 ? 121 ARG A NE 1 Q76EI6 UNP 121 R ATOM 965 N NH1 . ARG A 1 121 ? 21.502 8.583 -5.926 1.0 92.29 ? 121 ARG A NH1 1 Q76EI6 UNP 121 R ATOM 966 N NH2 . ARG A 1 121 ? 23.041 9.351 -4.493 1.0 92.29 ? 121 ARG A NH2 1 Q76EI6 UNP 121 R ATOM 967 C CZ . ARG A 1 121 ? 21.814 9.366 -4.930 1.0 92.29 ? 121 ARG A CZ 1 Q76EI6 UNP 121 R ATOM 968 N N . ARG A 1 122 ? 18.426 14.309 -1.675 1.0 95.12 ? 122 ARG A N 1 Q76EI6 UNP 122 R ATOM 969 C CA . ARG A 1 122 ? 18.737 14.259 -0.239 1.0 95.12 ? 122 ARG A CA 1 Q76EI6 UNP 122 R ATOM 970 C C . ARG A 1 122 ? 17.992 13.110 0.441 1.0 95.12 ? 122 ARG A C 1 Q76EI6 UNP 122 R ATOM 971 C CB . ARG A 1 122 ? 18.358 15.584 0.446 1.0 95.12 ? 122 ARG A CB 1 Q76EI6 UNP 122 R ATOM 972 O O . ARG A 1 122 ? 16.785 13.006 0.244 1.0 95.12 ? 122 ARG A O 1 Q76EI6 UNP 122 R ATOM 973 C CG . ARG A 1 122 ? 19.056 16.841 -0.090 1.0 95.12 ? 122 ARG A CG 1 Q76EI6 UNP 122 R ATOM 974 C CD . ARG A 1 122 ? 20.587 16.774 -0.047 1.0 95.12 ? 122 ARG A CD 1 Q76EI6 UNP 122 R ATOM 975 N NE . ARG A 1 122 ? 21.174 18.044 -0.509 1.0 95.12 ? 122 ARG A NE 1 Q76EI6 UNP 122 R ATOM 976 N NH1 . ARG A 1 122 ? 23.288 17.763 0.345 1.0 95.12 ? 122 ARG A NH1 1 Q76EI6 UNP 122 R ATOM 977 N NH2 . ARG A 1 122 ? 22.782 19.637 -0.753 1.0 95.12 ? 122 ARG A NH2 1 Q76EI6 UNP 122 R ATOM 978 C CZ . ARG A 1 122 ? 22.407 18.473 -0.305 1.0 95.12 ? 122 ARG A CZ 1 Q76EI6 UNP 122 R ATOM 979 N N . PRO A 1 123 ? 18.648 12.317 1.311 1.0 96.46 ? 123 PRO A N 1 Q76EI6 UNP 123 P ATOM 980 C CA . PRO A 1 123 ? 17.976 11.311 2.144 1.0 96.46 ? 123 PRO A CA 1 Q76EI6 UNP 123 P ATOM 981 C C . PRO A 1 123 ? 16.770 11.870 2.916 1.0 96.46 ? 123 PRO A C 1 Q76EI6 UNP 123 P ATOM 982 C CB . PRO A 1 123 ? 19.053 10.828 3.122 1.0 96.46 ? 123 PRO A CB 1 Q76EI6 UNP 123 P ATOM 983 O O . PRO A 1 123 ? 15.772 11.177 3.099 1.0 96.46 ? 123 PRO A O 1 Q76EI6 UNP 123 P ATOM 984 C CG . PRO A 1 123 ? 20.375 11.102 2.412 1.0 96.46 ? 123 PRO A CG 1 Q76EI6 UNP 123 P ATOM 985 C CD . PRO A 1 123 ? 20.080 12.342 1.581 1.0 96.46 ? 123 PRO A CD 1 Q76EI6 UNP 123 P ATOM 986 N N . LEU A 1 124 ? 16.848 13.148 3.307 1.0 96.96 ? 124 LEU A N 1 Q76EI6 UNP 124 L ATOM 987 C CA . LEU A 1 124 ? 15.812 13.876 4.035 1.0 96.96 ? 124 LEU A CA 1 Q76EI6 UNP 124 L ATOM 988 C C . LEU A 1 124 ? 14.425 13.787 3.379 1.0 96.96 ? 124 LEU A C 1 Q76EI6 UNP 124 L ATOM 989 C CB . LEU A 1 124 ? 16.275 15.340 4.168 1.0 96.96 ? 124 LEU A CB 1 Q76EI6 UNP 124 L ATOM 990 O O . LEU A 1 124 ? 13.444 13.636 4.095 1.0 96.96 ? 124 LEU A O 1 Q76EI6 UNP 124 L ATOM 991 C CG . LEU A 1 124 ? 15.305 16.246 4.950 1.0 96.96 ? 124 LEU A CG 1 Q76EI6 UNP 124 L ATOM 992 C CD1 . LEU A 1 124 ? 15.096 15.770 6.388 1.0 96.96 ? 124 LEU A CD1 1 Q76EI6 UNP 124 L ATOM 993 C CD2 . LEU A 1 124 ? 15.857 17.670 4.982 1.0 96.96 ? 124 LEU A CD2 1 Q76EI6 UNP 124 L ATOM 994 N N . TYR A 1 125 ? 14.323 13.804 2.046 1.0 97.22 ? 125 TYR A N 1 Q76EI6 UNP 125 Y ATOM 995 C CA . TYR A 1 125 ? 13.022 13.701 1.370 1.0 97.22 ? 125 TYR A CA 1 Q76EI6 UNP 125 Y ATOM 996 C C . TYR A 1 125 ? 12.327 12.364 1.646 1.0 97.22 ? 125 TYR A C 1 Q76EI6 UNP 125 Y ATOM 997 C CB . TYR A 1 125 ? 13.203 13.919 -0.138 1.0 97.22 ? 125 TYR A CB 1 Q76EI6 UNP 125 Y ATOM 998 O O . TYR A 1 125 ? 11.121 12.329 1.873 1.0 97.22 ? 125 TYR A O 1 Q76EI6 UNP 125 Y ATOM 999 C CG . TYR A 1 125 ? 13.820 15.253 -0.525 1.0 97.22 ? 125 TYR A CG 1 Q76EI6 UNP 125 Y ATOM 1000 C CD1 . TYR A 1 125 ? 13.426 16.441 0.127 1.0 97.22 ? 125 TYR A CD1 1 Q76EI6 UNP 125 Y ATOM 1001 C CD2 . TYR A 1 125 ? 14.757 15.311 -1.575 1.0 97.22 ? 125 TYR A CD2 1 Q76EI6 UNP 125 Y ATOM 1002 C CE1 . TYR A 1 125 ? 13.982 17.677 -0.248 1.0 97.22 ? 125 TYR A CE1 1 Q76EI6 UNP 125 Y ATOM 1003 C CE2 . TYR A 1 125 ? 15.305 16.550 -1.960 1.0 97.22 ? 125 TYR A CE2 1 Q76EI6 UNP 125 Y ATOM 1004 O OH . TYR A 1 125 ? 15.462 18.924 -1.664 1.0 97.22 ? 125 TYR A OH 1 Q76EI6 UNP 125 Y ATOM 1005 C CZ . TYR A 1 125 ? 14.926 17.733 -1.293 1.0 97.22 ? 125 TYR A CZ 1 Q76EI6 UNP 125 Y ATOM 1006 N N . GLY A 1 126 ? 13.096 11.273 1.723 1.0 97.98 ? 126 GLY A N 1 Q76EI6 UNP 126 G ATOM 1007 C CA . GLY A 1 126 ? 12.566 9.959 2.085 1.0 97.98 ? 126 GLY A CA 1 Q76EI6 UNP 126 G ATOM 1008 C C . GLY A 1 126 ? 12.137 9.890 3.550 1.0 97.98 ? 126 GLY A C 1 Q76EI6 UNP 126 G ATOM 1009 O O . GLY A 1 126 ? 11.141 9.245 3.858 1.0 97.98 ? 126 GLY A O 1 Q76EI6 UNP 126 G ATOM 1010 N N . VAL A 1 127 ? 12.854 10.584 4.443 1.0 98.38 ? 127 VAL A N 1 Q76EI6 UNP 127 V ATOM 1011 C CA . VAL A 1 127 ? 12.484 10.692 5.865 1.0 98.38 ? 127 VAL A CA 1 Q76EI6 UNP 127 V ATOM 1012 C C . VAL A 1 127 ? 11.187 11.478 6.028 1.0 98.38 ? 127 VAL A C 1 Q76EI6 UNP 127 V ATOM 1013 C CB . VAL A 1 127 ? 13.601 11.336 6.711 1.0 98.38 ? 127 VAL A CB 1 Q76EI6 UNP 127 V ATOM 1014 O O . VAL A 1 127 ? 10.282 11.001 6.700 1.0 98.38 ? 127 VAL A O 1 Q76EI6 UNP 127 V ATOM 1015 C CG1 . VAL A 1 127 ? 13.210 11.446 8.190 1.0 98.38 ? 127 VAL A CG1 1 Q76EI6 UNP 127 V ATOM 1016 C CG2 . VAL A 1 127 ? 14.899 10.525 6.632 1.0 98.38 ? 127 VAL A CG2 1 Q76EI6 UNP 127 V ATOM 1017 N N . ILE A 1 128 ? 11.067 12.643 5.383 1.0 98.52 ? 128 ILE A N 1 Q76EI6 UNP 128 I ATOM 1018 C CA . ILE A 1 128 ? 9.857 13.475 5.444 1.0 98.52 ? 128 ILE A CA 1 Q76EI6 UNP 128 I ATOM 1019 C C . ILE A 1 128 ? 8.652 12.693 4.917 1.0 98.52 ? 128 ILE A C 1 Q76EI6 UNP 128 I ATOM 1020 C CB . ILE A 1 128 ? 10.064 14.801 4.675 1.0 98.52 ? 128 ILE A CB 1 Q76EI6 UNP 128 I ATOM 1021 O O . ILE A 1 128 ? 7.637 12.614 5.599 1.0 98.52 ? 128 ILE A O 1 Q76EI6 UNP 128 I ATOM 1022 C CG1 . ILE A 1 128 ? 11.097 15.685 5.412 1.0 98.52 ? 128 ILE A CG1 1 Q76EI6 UNP 128 I ATOM 1023 C CG2 . ILE A 1 128 ? 8.733 15.565 4.520 1.0 98.52 ? 128 ILE A CG2 1 Q76EI6 UNP 128 I ATOM 1024 C CD1 . ILE A 1 128 ? 11.560 16.905 4.604 1.0 98.52 ? 128 ILE A CD1 1 Q76EI6 UNP 128 I ATOM 1025 N N . ALA A 1 129 ? 8.772 12.064 3.745 1.0 98.46 ? 129 ALA A N 1 Q76EI6 UNP 129 A ATOM 1026 C CA . ALA A 1 129 ? 7.683 11.279 3.170 1.0 98.46 ? 129 ALA A CA 1 Q76EI6 UNP 129 A ATOM 1027 C C . ALA A 1 129 ? 7.278 10.090 4.062 1.0 98.46 ? 129 ALA A C 1 Q76EI6 UNP 129 A ATOM 1028 C CB . ALA A 1 129 ? 8.113 10.842 1.767 1.0 98.46 ? 129 ALA A CB 1 Q76EI6 UNP 129 A ATOM 1029 O O . ALA A 1 129 ? 6.088 9.827 4.222 1.0 98.46 ? 129 ALA A O 1 Q76EI6 UNP 129 A ATOM 1030 N N . ALA A 1 130 ? 8.241 9.410 4.694 1.0 98.77 ? 130 ALA A N 1 Q76EI6 UNP 130 A ATOM 1031 C CA . ALA A 1 130 ? 7.941 8.363 5.666 1.0 98.77 ? 130 ALA A CA 1 Q76EI6 UNP 130 A ATOM 1032 C C . ALA A 1 130 ? 7.218 8.914 6.904 1.0 98.77 ? 130 ALA A C 1 Q76EI6 UNP 130 A ATOM 1033 C CB . ALA A 1 130 ? 9.237 7.647 6.052 1.0 98.77 ? 130 ALA A CB 1 Q76EI6 UNP 130 A ATOM 1034 O O . ALA A 1 130 ? 6.201 8.359 7.303 1.0 98.77 ? 130 ALA A O 1 Q76EI6 UNP 130 A ATOM 1035 N N . LEU A 1 131 ? 7.697 10.017 7.489 1.0 98.65 ? 131 LEU A N 1 Q76EI6 UNP 131 L ATOM 1036 C CA . LEU A 1 131 ? 7.048 10.650 8.641 1.0 98.65 ? 131 LEU A CA 1 Q76EI6 UNP 131 L ATOM 1037 C C . LEU A 1 131 ? 5.610 11.066 8.324 1.0 98.65 ? 131 LEU A C 1 Q76EI6 UNP 131 L ATOM 1038 C CB . LEU A 1 131 ? 7.861 11.872 9.102 1.0 98.65 ? 131 LEU A CB 1 Q76EI6 UNP 131 L ATOM 1039 O O . LEU A 1 131 ? 4.723 10.811 9.130 1.0 98.65 ? 131 LEU A O 1 Q76EI6 UNP 131 L ATOM 1040 C CG . LEU A 1 131 ? 9.178 11.538 9.820 1.0 98.65 ? 131 LEU A CG 1 Q76EI6 UNP 131 L ATOM 1041 C CD1 . LEU A 1 131 ? 9.949 12.834 10.077 1.0 98.65 ? 131 LEU A CD1 1 Q76EI6 UNP 131 L ATOM 1042 C CD2 . LEU A 1 131 ? 8.948 10.840 11.161 1.0 98.65 ? 131 LEU A CD2 1 Q76EI6 UNP 131 L ATOM 1043 N N . VAL A 1 132 ? 5.366 11.639 7.142 1.0 98.44 ? 132 VAL A N 1 Q76EI6 UNP 132 V ATOM 1044 C CA . VAL A 1 132 ? 4.010 11.965 6.678 1.0 98.44 ? 132 VAL A CA 1 Q76EI6 UNP 132 V ATOM 1045 C C . VAL A 1 132 ? 3.148 10.706 6.601 1.0 98.44 ? 132 VAL A C 1 Q76EI6 UNP 132 V ATOM 1046 C CB . VAL A 1 132 ? 4.048 12.702 5.325 1.0 98.44 ? 132 VAL A CB 1 Q76EI6 UNP 132 V ATOM 1047 O O . VAL A 1 132 ? 2.043 10.711 7.132 1.0 98.44 ? 132 VAL A O 1 Q76EI6 UNP 132 V ATOM 1048 C CG1 . VAL A 1 132 ? 2.655 12.874 4.706 1.0 98.44 ? 132 VAL A CG1 1 Q76EI6 UNP 132 V ATOM 1049 C CG2 . VAL A 1 132 ? 4.643 14.107 5.492 1.0 98.44 ? 132 VAL A CG2 1 Q76EI6 UNP 132 V ATOM 1050 N N . ALA A 1 133 ? 3.652 9.614 6.016 1.0 98.72 ? 133 ALA A N 1 Q76EI6 UNP 133 A ATOM 1051 C CA . ALA A 1 133 ? 2.912 8.354 5.939 1.0 98.72 ? 133 ALA A CA 1 Q76EI6 UNP 133 A ATOM 1052 C C . ALA A 1 133 ? 2.532 7.816 7.331 1.0 98.72 ? 133 ALA A C 1 Q76EI6 UNP 133 A ATOM 1053 C CB . ALA A 1 133 ? 3.743 7.334 5.152 1.0 98.72 ? 133 ALA A CB 1 Q76EI6 UNP 133 A ATOM 1054 O O . ALA A 1 133 ? 1.374 7.457 7.554 1.0 98.72 ? 133 ALA A O 1 Q76EI6 UNP 133 A ATOM 1055 N N . TRP A 1 134 ? 3.473 7.817 8.282 1.0 98.62 ? 134 TRP A N 1 Q76EI6 UNP 134 W ATOM 1056 C CA . TRP A 1 134 ? 3.220 7.388 9.660 1.0 98.62 ? 134 TRP A CA 1 Q76EI6 UNP 134 W ATOM 1057 C C . TRP A 1 134 ? 2.214 8.298 10.368 1.0 98.62 ? 134 TRP A C 1 Q76EI6 UNP 134 W ATOM 1058 C CB . TRP A 1 134 ? 4.537 7.301 10.446 1.0 98.62 ? 134 TRP A CB 1 Q76EI6 UNP 134 W ATOM 1059 O O . TRP A 1 134 ? 1.245 7.794 10.928 1.0 98.62 ? 134 TRP A O 1 Q76EI6 UNP 134 W ATOM 1060 C CG . TRP A 1 134 ? 5.378 6.098 10.139 1.0 98.62 ? 134 TRP A CG 1 Q76EI6 UNP 134 W ATOM 1061 C CD1 . TRP A 1 134 ? 6.509 6.078 9.401 1.0 98.62 ? 134 TRP A CD1 1 Q76EI6 UNP 134 W ATOM 1062 C CD2 . TRP A 1 134 ? 5.198 4.723 10.597 1.0 98.62 ? 134 TRP A CD2 1 Q76EI6 UNP 134 W ATOM 1063 C CE2 . TRP A 1 134 ? 6.214 3.908 10.014 1.0 98.62 ? 134 TRP A CE2 1 Q76EI6 UNP 134 W ATOM 1064 C CE3 . TRP A 1 134 ? 4.298 4.087 11.472 1.0 98.62 ? 134 TRP A CE3 1 Q76EI6 UNP 134 W ATOM 1065 N NE1 . TRP A 1 134 ? 7.000 4.793 9.313 1.0 98.62 ? 134 TRP A NE1 1 Q76EI6 UNP 134 W ATOM 1066 C CH2 . TRP A 1 134 ? 5.365 1.917 11.085 1.0 98.62 ? 134 TRP A CH2 1 Q76EI6 UNP 134 W ATOM 1067 C CZ2 . TRP A 1 134 ? 6.296 2.527 10.232 1.0 98.62 ? 134 TRP A CZ2 1 Q76EI6 UNP 134 W ATOM 1068 C CZ3 . TRP A 1 134 ? 4.384 2.700 11.712 1.0 98.62 ? 134 TRP A CZ3 1 Q76EI6 UNP 134 W ATOM 1069 N N . ILE A 1 135 ? 2.398 9.622 10.313 1.0 98.49 ? 135 ILE A N 1 Q76EI6 UNP 135 I ATOM 1070 C CA . ILE A 1 135 ? 1.523 10.597 10.984 1.0 98.49 ? 135 ILE A CA 1 Q76EI6 UNP 135 I ATOM 1071 C C . ILE A 1 135 ? 0.104 10.544 10.416 1.0 98.49 ? 135 ILE A C 1 Q76EI6 UNP 135 I ATOM 1072 C CB . ILE A 1 135 ? 2.121 12.022 10.898 1.0 98.49 ? 135 ILE A CB 1 Q76EI6 UNP 135 I ATOM 1073 O O . ILE A 1 135 ? -0.845 10.472 11.191 1.0 98.49 ? 135 ILE A O 1 Q76EI6 UNP 135 I ATOM 1074 C CG1 . ILE A 1 135 ? 3.385 12.115 11.785 1.0 98.49 ? 135 ILE A CG1 1 Q76EI6 UNP 135 I ATOM 1075 C CG2 . ILE A 1 135 ? 1.101 13.095 11.331 1.0 98.49 ? 135 ILE A CG2 1 Q76EI6 UNP 135 I ATOM 1076 C CD1 . ILE A 1 135 ? 4.220 13.381 11.548 1.0 98.49 ? 135 ILE A CD1 1 Q76EI6 UNP 135 I ATOM 1077 N N . MET A 1 136 ? -0.054 10.533 9.089 1.0 97.77 ? 136 MET A N 1 Q76EI6 UNP 136 M ATOM 1078 C CA . MET A 1 136 ? -1.372 10.456 8.451 1.0 97.77 ? 136 MET A CA 1 Q76EI6 UNP 136 M ATOM 1079 C C . MET A 1 136 ? -2.085 9.155 8.817 1.0 97.77 ? 136 MET A C 1 Q76EI6 UNP 136 M ATOM 1080 C CB . MET A 1 136 ? -1.238 10.574 6.923 1.0 97.77 ? 136 MET A CB 1 Q76EI6 UNP 136 M ATOM 1081 O O . MET A 1 136 ? -3.253 9.166 9.192 1.0 97.77 ? 136 MET A O 1 Q76EI6 UNP 136 M ATOM 1082 C CG . MET A 1 136 ? -0.855 11.986 6.464 1.0 97.77 ? 136 MET A CG 1 Q76EI6 UNP 136 M ATOM 1083 S SD . MET A 1 136 ? -1.994 13.319 6.934 1.0 97.77 ? 136 MET A SD 1 Q76EI6 UNP 136 M ATOM 1084 C CE . MET A 1 136 ? -3.520 12.781 6.109 1.0 97.77 ? 136 MET A CE 1 Q76EI6 UNP 136 M ATOM 1085 N N . SER A 1 137 ? -1.375 8.028 8.784 1.0 98.23 ? 137 SER A N 1 Q76EI6 UNP 137 S ATOM 1086 C CA . SER A 1 137 ? -1.989 6.727 9.056 1.0 98.23 ? 137 SER A CA 1 Q76EI6 UNP 137 S ATOM 1087 C C . SER A 1 137 ? -2.357 6.567 10.529 1.0 98.23 ? 137 SER A C 1 Q76EI6 UNP 137 S ATOM 1088 C CB . SER A 1 137 ? -1.078 5.596 8.595 1.0 98.23 ? 137 SER A CB 1 Q76EI6 UNP 137 S ATOM 1089 O O . SER A 1 137 ? -3.491 6.210 10.837 1.0 98.23 ? 137 SER A O 1 Q76EI6 UNP 137 S ATOM 1090 O OG . SER A 1 137 ? -0.732 5.823 7.249 1.0 98.23 ? 137 SER A OG 1 Q76EI6 UNP 137 S ATOM 1091 N N . PHE A 1 138 ? -1.436 6.883 11.444 1.0 98.02 ? 138 PHE A N 1 Q76EI6 UNP 138 F ATOM 1092 C CA . PHE A 1 138 ? -1.660 6.763 12.888 1.0 98.02 ? 138 PHE A CA 1 Q76EI6 UNP 138 F ATOM 1093 C C . PHE A 1 138 ? -2.667 7.804 13.383 1.0 98.02 ? 138 PHE A C 1 Q76EI6 UNP 138 F ATOM 1094 C CB . PHE A 1 138 ? -0.327 6.905 13.646 1.0 98.02 ? 138 PHE A CB 1 Q76EI6 UNP 138 F ATOM 1095 O O . PHE A 1 138 ? -3.554 7.483 14.171 1.0 98.02 ? 138 PHE A O 1 Q76EI6 UNP 138 F ATOM 1096 C CG . PHE A 1 138 ? 0.508 5.637 13.721 1.0 98.02 ? 138 PHE A CG 1 Q76EI6 UNP 138 F ATOM 1097 C CD1 . PHE A 1 138 ? 0.989 5.201 14.970 1.0 98.02 ? 138 PHE A CD1 1 Q76EI6 UNP 138 F ATOM 1098 C CD2 . PHE A 1 138 ? 0.757 4.855 12.576 1.0 98.02 ? 138 PHE A CD2 1 Q76EI6 UNP 138 F ATOM 1099 C CE1 . PHE A 1 138 ? 1.656 3.971 15.087 1.0 98.02 ? 138 PHE A CE1 1 Q76EI6 UNP 138 F ATOM 1100 C CE2 . PHE A 1 138 ? 1.381 3.604 12.699 1.0 98.02 ? 138 PHE A CE2 1 Q76EI6 UNP 138 F ATOM 1101 C CZ . PHE A 1 138 ? 1.826 3.160 13.956 1.0 98.02 ? 138 PHE A CZ 1 Q76EI6 UNP 138 F ATOM 1102 N N . GLY A 1 139 ? -2.572 9.043 12.896 1.0 97.70 ? 139 GLY A N 1 Q76EI6 UNP 139 G ATOM 1103 C CA . GLY A 1 139 ? -3.499 10.114 13.250 1.0 97.70 ? 139 GLY A CA 1 Q76EI6 UNP 139 G ATOM 1104 C C . GLY A 1 139 ? -4.939 9.732 12.924 1.0 97.70 ? 139 GLY A C 1 Q76EI6 UNP 139 G ATOM 1105 O O . GLY A 1 139 ? -5.784 9.689 13.816 1.0 97.70 ? 139 GLY A O 1 Q76EI6 UNP 139 G ATOM 1106 N N . HIS A 1 140 ? -5.205 9.347 11.677 1.0 97.04 ? 140 HIS A N 1 Q76EI6 UNP 140 H ATOM 1107 C CA . HIS A 1 140 ? -6.557 8.994 11.248 1.0 97.04 ? 140 HIS A CA 1 Q76EI6 UNP 140 H ATOM 1108 C C . HIS A 1 140 ? -7.047 7.659 11.835 1.0 97.04 ? 140 HIS A C 1 Q76EI6 UNP 140 H ATOM 1109 C CB . HIS A 1 140 ? -6.590 8.980 9.724 1.0 97.04 ? 140 HIS A CB 1 Q76EI6 UNP 140 H ATOM 1110 O O . HIS A 1 140 ? -8.206 7.546 12.236 1.0 97.04 ? 140 HIS A O 1 Q76EI6 UNP 140 H ATOM 1111 C CG . HIS A 1 140 ? -6.594 10.340 9.084 1.0 97.04 ? 140 HIS A CG 1 Q76EI6 UNP 140 H ATOM 1112 C CD2 . HIS A 1 140 ? -5.564 11.238 9.010 1.0 97.04 ? 140 HIS A CD2 1 Q76EI6 UNP 140 H ATOM 1113 N ND1 . HIS A 1 140 ? -7.669 10.924 8.460 1.0 97.04 ? 140 HIS A ND1 1 Q76EI6 UNP 140 H ATOM 1114 C CE1 . HIS A 1 140 ? -7.292 12.131 8.017 1.0 97.04 ? 140 HIS A CE1 1 Q76EI6 UNP 140 H ATOM 1115 N NE2 . HIS A 1 140 ? -6.011 12.372 8.329 1.0 97.04 ? 140 HIS A NE2 1 Q76EI6 UNP 140 H ATOM 1116 N N . CYS A 1 141 ? -6.178 6.650 11.980 1.0 96.73 ? 141 CYS A N 1 Q76EI6 UNP 141 C ATOM 1117 C CA . CYS A 1 141 ? -6.565 5.362 12.572 1.0 96.73 ? 141 CYS A CA 1 Q76EI6 UNP 141 C ATOM 1118 C C . CYS A 1 141 ? -6.795 5.418 14.089 1.0 96.73 ? 141 CYS A C 1 Q76EI6 UNP 141 C ATOM 1119 C CB . CYS A 1 141 ? -5.549 4.277 12.220 1.0 96.73 ? 141 CYS A CB 1 Q76EI6 UNP 141 C ATOM 1120 O O . CYS A 1 141 ? -7.299 4.445 14.655 1.0 96.73 ? 141 CYS A O 1 Q76EI6 UNP 141 C ATOM 1121 S SG . CYS A 1 141 ? -5.653 3.908 10.452 1.0 96.73 ? 141 CYS A SG 1 Q76EI6 UNP 141 C ATOM 1122 N N . THR A 1 142 ? -6.517 6.546 14.756 1.0 96.19 ? 142 THR A N 1 Q76EI6 UNP 142 T ATOM 1123 C CA . THR A 1 142 ? -6.854 6.752 16.179 1.0 96.19 ? 142 THR A CA 1 Q76EI6 UNP 142 T ATOM 1124 C C . THR A 1 142 ? -8.351 6.546 16.445 1.0 96.19 ? 142 THR A C 1 Q76EI6 UNP 142 T ATOM 1125 C CB . THR A 1 142 ? -6.405 8.146 16.648 1.0 96.19 ? 142 THR A CB 1 Q76EI6 UNP 142 T ATOM 1126 O O . THR A 1 142 ? -8.732 6.133 17.543 1.0 96.19 ? 142 THR A O 1 Q76EI6 UNP 142 T ATOM 1127 C CG2 . THR A 1 142 ? -6.695 8.405 18.127 1.0 96.19 ? 142 THR A CG2 1 Q76EI6 UNP 142 T ATOM 1128 O OG1 . THR A 1 142 ? -5.006 8.251 16.525 1.0 96.19 ? 142 THR A OG1 1 Q76EI6 UNP 142 T ATOM 1129 N N . ILE A 1 143 ? -9.202 6.706 15.422 1.0 94.17 ? 143 ILE A N 1 Q76EI6 UNP 143 I ATOM 1130 C CA . ILE A 1 143 ? -10.630 6.367 15.481 1.0 94.17 ? 143 ILE A CA 1 Q76EI6 UNP 143 I ATOM 1131 C C . ILE A 1 143 ? -10.900 4.953 16.012 1.0 94.17 ? 143 ILE A C 1 Q76EI6 UNP 143 I ATOM 1132 C CB . ILE A 1 143 ? -11.281 6.555 14.093 1.0 94.17 ? 143 ILE A CB 1 Q76EI6 UNP 143 I ATOM 1133 O O . ILE A 1 143 ? -11.886 4.740 16.711 1.0 94.17 ? 143 ILE A O 1 Q76EI6 UNP 143 I ATOM 1134 C CG1 . ILE A 1 143 ? -12.816 6.417 14.141 1.0 94.17 ? 143 ILE A CG1 1 Q76EI6 UNP 143 I ATOM 1135 C CG2 . ILE A 1 143 ? -10.750 5.561 13.041 1.0 94.17 ? 143 ILE A CG2 1 Q76EI6 UNP 143 I ATOM 1136 C CD1 . ILE A 1 143 ? -13.500 7.430 15.062 1.0 94.17 ? 143 ILE A CD1 1 Q76EI6 UNP 143 I ATOM 1137 N N . VAL A 1 144 ? -10.018 3.989 15.731 1.0 93.81 ? 144 VAL A N 1 Q76EI6 UNP 144 V ATOM 1138 C CA . VAL A 1 144 ? -10.153 2.603 16.200 1.0 93.81 ? 144 VAL A CA 1 Q76EI6 UNP 144 V ATOM 1139 C C . VAL A 1 144 ? -10.150 2.544 17.726 1.0 93.81 ? 144 VAL A C 1 Q76EI6 UNP 144 V ATOM 1140 C CB . VAL A 1 144 ? -9.029 1.725 15.623 1.0 93.81 ? 144 VAL A CB 1 Q76EI6 UNP 144 V ATOM 1141 O O . VAL A 1 144 ? -10.984 1.866 18.322 1.0 93.81 ? 144 VAL A O 1 Q76EI6 UNP 144 V ATOM 1142 C CG1 . VAL A 1 144 ? -9.122 0.283 16.132 1.0 93.81 ? 144 VAL A CG1 1 Q76EI6 UNP 144 V ATOM 1143 C CG2 . VAL A 1 144 ? -9.074 1.689 14.088 1.0 93.81 ? 144 VAL A CG2 1 Q76EI6 UNP 144 V ATOM 1144 N N . ILE A 1 145 ? -9.257 3.308 18.358 1.0 93.64 ? 145 ILE A N 1 Q76EI6 UNP 145 I ATOM 1145 C CA . ILE A 1 145 ? -9.177 3.415 19.815 1.0 93.64 ? 145 ILE A CA 1 Q76EI6 UNP 145 I ATOM 1146 C C . ILE A 1 145 ? -10.401 4.166 20.339 1.0 93.64 ? 145 ILE A C 1 Q76EI6 UNP 145 I ATOM 1147 C CB . ILE A 1 145 ? -7.854 4.091 20.247 1.0 93.64 ? 145 ILE A CB 1 Q76EI6 UNP 145 I ATOM 1148 O O . ILE A 1 145 ? -11.076 3.673 21.239 1.0 93.64 ? 145 ILE A O 1 Q76EI6 UNP 145 I ATOM 1149 C CG1 . ILE A 1 145 ? -6.644 3.275 19.732 1.0 93.64 ? 145 ILE A CG1 1 Q76EI6 UNP 145 I ATOM 1150 C CG2 . ILE A 1 145 ? -7.807 4.251 21.779 1.0 93.64 ? 145 ILE A CG2 1 Q76EI6 UNP 145 I ATOM 1151 C CD1 . ILE A 1 145 ? -5.274 3.879 20.061 1.0 93.64 ? 145 ILE A CD1 1 Q76EI6 UNP 145 I ATOM 1152 N N . ILE A 1 146 ? -10.720 5.325 19.755 1.0 92.82 ? 146 ILE A N 1 Q76EI6 UNP 146 I ATOM 1153 C CA . ILE A 1 146 ? -11.838 6.170 20.204 1.0 92.82 ? 146 ILE A CA 1 Q76EI6 UNP 146 I ATOM 1154 C C . ILE A 1 146 ? -13.143 5.372 20.225 1.0 92.82 ? 146 ILE A C 1 Q76EI6 UNP 146 I ATOM 1155 C CB . ILE A 1 146 ? -11.962 7.429 19.315 1.0 92.82 ? 146 ILE A CB 1 Q76EI6 UNP 146 I ATOM 1156 O O . ILE A 1 146 ? -13.824 5.338 21.242 1.0 92.82 ? 146 ILE A O 1 Q76EI6 UNP 146 I ATOM 1157 C CG1 . ILE A 1 146 ? -10.718 8.328 19.496 1.0 92.82 ? 146 ILE A CG1 1 Q76EI6 UNP 146 I ATOM 1158 C CG2 . ILE A 1 146 ? -13.246 8.219 19.641 1.0 92.82 ? 146 ILE A CG2 1 Q76EI6 UNP 146 I ATOM 1159 C CD1 . ILE A 1 146 ? -10.622 9.473 18.479 1.0 92.82 ? 146 ILE A CD1 1 Q76EI6 UNP 146 I ATOM 1160 N N . VAL A 1 147 ? -13.463 4.679 19.133 1.0 90.93 ? 147 VAL A N 1 Q76EI6 UNP 147 V ATOM 1161 C CA . VAL A 1 147 ? -14.710 3.915 18.991 1.0 90.93 ? 147 VAL A CA 1 Q76EI6 UNP 147 V ATOM 1162 C C . VAL A 1 147 ? -14.749 2.727 19.937 1.0 90.93 ? 147 VAL A C 1 Q76EI6 UNP 147 V ATOM 1163 C CB . VAL A 1 147 ? -14.869 3.455 17.538 1.0 90.93 ? 147 VAL A CB 1 Q76EI6 UNP 147 V ATOM 1164 O O . VAL A 1 147 ? -15.798 2.454 20.519 1.0 90.93 ? 147 VAL A O 1 Q76EI6 UNP 147 V ATOM 1165 C CG1 . VAL A 1 147 ? -16.016 2.460 17.341 1.0 90.93 ? 147 VAL A CG1 1 Q76EI6 UNP 147 V ATOM 1166 C CG2 . VAL A 1 147 ? -15.120 4.688 16.661 1.0 90.93 ? 147 VAL A CG2 1 Q76EI6 UNP 147 V ATOM 1167 N N . GLN A 1 148 ? -13.614 2.050 20.140 1.0 88.40 ? 148 GLN A N 1 Q76EI6 UNP 148 Q ATOM 1168 C CA . GLN A 1 148 ? -13.542 0.946 21.092 1.0 88.40 ? 148 GLN A CA 1 Q76EI6 UNP 148 Q ATOM 1169 C C . GLN A 1 148 ? -13.894 1.421 22.508 1.0 88.40 ? 148 GLN A C 1 Q76EI6 UNP 148 Q ATOM 1170 C CB . GLN A 1 148 ? -12.143 0.304 21.022 1.0 88.40 ? 148 GLN A CB 1 Q76EI6 UNP 148 Q ATOM 1171 O O . GLN A 1 148 ? -14.559 0.702 23.250 1.0 88.40 ? 148 GLN A O 1 Q76EI6 UNP 148 Q ATOM 1172 C CG . GLN A 1 148 ? -12.012 -0.992 21.840 1.0 88.40 ? 148 GLN A CG 1 Q76EI6 UNP 148 Q ATOM 1173 C CD . GLN A 1 148 ? -12.914 -2.127 21.357 1.0 88.40 ? 148 GLN A CD 1 Q76EI6 UNP 148 Q ATOM 1174 N NE2 . GLN A 1 148 ? -13.029 -3.199 22.109 1.0 88.40 ? 148 GLN A NE2 1 Q76EI6 UNP 148 Q ATOM 1175 O OE1 . GLN A 1 148 ? -13.516 -2.096 20.298 1.0 88.40 ? 148 GLN A OE1 1 Q76EI6 UNP 148 Q ATOM 1176 N N . TYR A 1 149 ? -13.486 2.632 22.894 1.0 89.18 ? 149 TYR A N 1 Q76EI6 UNP 149 Y ATOM 1177 C CA . TYR A 1 149 ? -13.771 3.222 24.207 1.0 89.18 ? 149 TYR A CA 1 Q76EI6 UNP 149 Y ATOM 1178 C C . TYR A 1 149 ? -15.016 4.113 24.256 1.0 89.18 ? 149 TYR A C 1 Q76EI6 UNP 149 Y ATOM 1179 C CB . TYR A 1 149 ? -12.521 3.931 24.731 1.0 89.18 ? 149 TYR A CB 1 Q76EI6 UNP 149 Y ATOM 1180 O O . TYR A 1 149 ? -15.376 4.572 25.339 1.0 89.18 ? 149 TYR A O 1 Q76EI6 UNP 149 Y ATOM 1181 C CG . TYR A 1 149 ? -11.462 2.953 25.195 1.0 89.18 ? 149 TYR A CG 1 Q76EI6 UNP 149 Y ATOM 1182 C CD1 . TYR A 1 149 ? -11.516 2.430 26.501 1.0 89.18 ? 149 TYR A CD1 1 Q76EI6 UNP 149 Y ATOM 1183 C CD2 . TYR A 1 149 ? -10.427 2.560 24.327 1.0 89.18 ? 149 TYR A CD2 1 Q76EI6 UNP 149 Y ATOM 1184 C CE1 . TYR A 1 149 ? -10.528 1.529 26.940 1.0 89.18 ? 149 TYR A CE1 1 Q76EI6 UNP 149 Y ATOM 1185 C CE2 . TYR A 1 149 ? -9.445 1.652 24.754 1.0 89.18 ? 149 TYR A CE2 1 Q76EI6 UNP 149 Y ATOM 1186 O OH . TYR A 1 149 ? -8.524 0.291 26.491 1.0 89.18 ? 149 TYR A OH 1 Q76EI6 UNP 149 Y ATOM 1187 C CZ . TYR A 1 149 ? -9.489 1.144 26.065 1.0 89.18 ? 149 TYR A CZ 1 Q76EI6 UNP 149 Y ATOM 1188 N N . LEU A 1 150 ? -15.705 4.313 23.132 1.0 86.57 ? 150 LEU A N 1 Q76EI6 UNP 150 L ATOM 1189 C CA . LEU A 1 150 ? -16.965 5.037 23.085 1.0 86.57 ? 150 LEU A CA 1 Q76EI6 UNP 150 L ATOM 1190 C C . LEU A 1 150 ? -18.040 4.184 23.771 1.0 86.57 ? 150 LEU A C 1 Q76EI6 UNP 150 L ATOM 1191 C CB . LEU A 1 150 ? -17.291 5.394 21.621 1.0 86.57 ? 150 LEU A CB 1 Q76EI6 UNP 150 L ATOM 1192 O O . LEU A 1 150 ? -18.610 3.273 23.171 1.0 86.57 ? 150 LEU A O 1 Q76EI6 UNP 150 L ATOM 1193 C CG . LEU A 1 150 ? -18.470 6.370 21.458 1.0 86.57 ? 150 LEU A CG 1 Q76EI6 UNP 150 L ATOM 1194 C CD1 . LEU A 1 150 ? -18.143 7.757 22.018 1.0 86.57 ? 150 LEU A CD1 1 Q76EI6 UNP 150 L ATOM 1195 C CD2 . LEU A 1 150 ? -18.800 6.530 19.974 1.0 86.57 ? 150 LEU A CD2 1 Q76EI6 UNP 150 L ATOM 1196 N N . ASN A 1 151 ? -18.269 4.448 25.058 1.0 68.26 ? 151 ASN A N 1 Q76EI6 UNP 151 N ATOM 1197 C CA . ASN A 1 151 ? -19.312 3.802 25.846 1.0 68.26 ? 151 ASN A CA 1 Q76EI6 UNP 151 N ATOM 1198 C C . ASN A 1 151 ? -20.671 4.141 25.234 1.0 68.26 ? 151 ASN A C 1 Q76EI6 UNP 151 N ATOM 1199 C CB . ASN A 1 151 ? -19.244 4.279 27.309 1.0 68.26 ? 151 ASN A CB 1 Q76EI6 UNP 151 N ATOM 1200 O O . ASN A 1 151 ? -21.208 5.222 25.455 1.0 68.26 ? 151 ASN A O 1 Q76EI6 UNP 151 N ATOM 1201 C CG . ASN A 1 151 ? -18.091 3.706 28.109 1.0 68.26 ? 151 ASN A CG 1 Q76EI6 UNP 151 N ATOM 1202 N ND2 . ASN A 1 151 ? -17.786 4.321 29.228 1.0 68.26 ? 151 ASN A ND2 1 Q76EI6 UNP 151 N ATOM 1203 O OD1 . ASN A 1 151 ? -17.467 2.708 27.773 1.0 68.26 ? 151 ASN A OD1 1 Q76EI6 UNP 151 N ATOM 1204 N N . SER A 1 152 ? -21.237 3.208 24.481 1.0 54.07 ? 152 SER A N 1 Q76EI6 UNP 152 S ATOM 1205 C CA . SER A 1 152 ? -22.676 3.196 24.273 1.0 54.07 ? 152 SER A CA 1 Q76EI6 UNP 152 S ATOM 1206 C C . SER A 1 152 ? -23.267 2.402 25.423 1.0 54.07 ? 152 SER A C 1 Q76EI6 UNP 152 S ATOM 1207 C CB . SER A 1 152 ? -23.014 2.601 22.916 1.0 54.07 ? 152 SER A CB 1 Q76EI6 UNP 152 S ATOM 1208 O O . SER A 1 152 ? -22.921 1.241 25.624 1.0 54.07 ? 152 SER A O 1 Q76EI6 UNP 152 S ATOM 1209 O OG . SER A 1 152 ? -22.396 3.401 21.930 1.0 54.07 ? 152 SER A OG 1 Q76EI6 UNP 152 S ATOM 1210 N N . THR A 1 153 ? -24.142 3.036 26.191 1.0 48.91 ? 153 THR A N 1 Q76EI6 UNP 153 T ATOM 1211 C CA . THR A 1 153 ? -24.944 2.420 27.259 1.0 48.91 ? 153 THR A CA 1 Q76EI6 UNP 153 T ATOM 1212 C C . THR A 1 153 ? -25.774 1.230 26.758 1.0 48.91 ? 153 THR A C 1 Q76EI6 UNP 153 T ATOM 1213 C CB . THR A 1 153 ? -25.874 3.479 27.891 1.0 48.91 ? 153 THR A CB 1 Q76EI6 UNP 153 T ATOM 1214 O O . THR A 1 153 ? -26.276 0.441 27.549 1.0 48.91 ? 153 THR A O 1 Q76EI6 UNP 153 T ATOM 1215 C CG2 . THR A 1 153 ? -25.640 3.603 29.394 1.0 48.91 ? 153 THR A CG2 1 Q76EI6 UNP 153 T ATOM 1216 O OG1 . THR A 1 153 ? -25.653 4.774 27.355 1.0 48.91 ? 153 THR A OG1 1 Q76EI6 UNP 153 T ATOM 1217 N N . GLU A 1 154 ? -25.869 1.062 25.439 1.0 47.15 ? 154 GLU A N 1 Q76EI6 UNP 154 E ATOM 1218 C CA . GLU A 1 154 ? -26.416 -0.092 24.741 1.0 47.15 ? 154 GLU A CA 1 Q76EI6 UNP 154 E ATOM 1219 C C . GLU A 1 154 ? -25.424 -1.267 24.655 1.0 47.15 ? 154 GLU A C 1 Q76EI6 UNP 154 E ATOM 1220 C CB . GLU A 1 154 ? -26.868 0.325 23.333 1.0 47.15 ? 154 GLU A CB 1 Q76EI6 UNP 154 E ATOM 1221 O O . GLU A 1 154 ? -25.169 -1.795 23.574 1.0 47.15 ? 154 GLU A O 1 Q76EI6 UNP 154 E ATOM 1222 C CG . GLU A 1 154 ? -27.949 1.408 23.314 1.0 47.15 ? 154 GLU A CG 1 Q76EI6 UNP 154 E ATOM 1223 C CD . GLU A 1 154 ? -28.410 1.727 21.883 1.0 47.15 ? 154 GLU A CD 1 Q76EI6 UNP 154 E ATOM 1224 O OE1 . GLU A 1 154 ? -29.507 2.310 21.767 1.0 47.15 ? 154 GLU A OE1 1 Q76EI6 UNP 154 E ATOM 1225 O OE2 . GLU A 1 154 ? -27.651 1.432 20.927 1.0 47.15 ? 154 GLU A OE2 1 Q76EI6 UNP 154 E ATOM 1226 N N . GLN A 1 155 ? -24.924 -1.779 25.783 1.0 47.64 ? 155 GLN A N 1 Q76EI6 UNP 155 Q ATOM 1227 C CA . GLN A 1 155 ? -24.596 -3.213 25.823 1.0 47.64 ? 155 GLN A CA 1 Q76EI6 UNP 155 Q ATOM 1228 C C . GLN A 1 155 ? -25.911 -4.016 25.848 1.0 47.64 ? 155 GLN A C 1 Q76EI6 UNP 155 Q ATOM 1229 C CB . GLN A 1 155 ? -23.610 -3.571 26.950 1.0 47.64 ? 155 GLN A CB 1 Q76EI6 UNP 155 Q ATOM 1230 O O . GLN A 1 155 ? -26.201 -4.764 26.775 1.0 47.64 ? 155 GLN A O 1 Q76EI6 UNP 155 Q ATOM 1231 C CG . GLN A 1 155 ? -22.169 -3.166 26.596 1.0 47.64 ? 155 GLN A CG 1 Q76EI6 UNP 155 Q ATOM 1232 C CD . GLN A 1 155 ? -21.133 -3.785 27.534 1.0 47.64 ? 155 GLN A CD 1 Q76EI6 UNP 155 Q ATOM 1233 N NE2 . GLN A 1 155 ? -19.950 -4.102 27.052 1.0 47.64 ? 155 GLN A NE2 1 Q76EI6 UNP 155 Q ATOM 1234 O OE1 . GLN A 1 155 ? -21.342 -4.002 28.713 1.0 47.64 ? 155 GLN A OE1 1 Q76EI6 UNP 155 Q ATOM 1235 N N . VAL A 1 156 ? -26.740 -3.841 24.811 1.0 42.02 ? 156 VAL A N 1 Q76EI6 UNP 156 V ATOM 1236 C CA . VAL A 1 156 ? -27.866 -4.724 24.491 1.0 42.02 ? 156 VAL A CA 1 Q76EI6 UNP 156 V ATOM 1237 C C . VAL A 1 156 ? -27.280 -5.900 23.722 1.0 42.02 ? 156 VAL A C 1 Q76EI6 UNP 156 V ATOM 1238 C CB . VAL A 1 156 ? -29.004 -4.017 23.730 1.0 42.02 ? 156 VAL A CB 1 Q76EI6 UNP 156 V ATOM 1239 O O . VAL A 1 156 ? -27.418 -6.057 22.516 1.0 42.02 ? 156 VAL A O 1 Q76EI6 UNP 156 V ATOM 1240 C CG1 . VAL A 1 156 ? -30.207 -4.958 23.558 1.0 42.02 ? 156 VAL A CG1 1 Q76EI6 UNP 156 V ATOM 1241 C CG2 . VAL A 1 156 ? -29.503 -2.786 24.498 1.0 42.02 ? 156 VAL A CG2 1 Q76EI6 UNP 156 V ATOM 1242 N N . GLY A 1 157 ? -26.526 -6.704 24.448 1.0 45.29 ? 157 GLY A N 1 Q76EI6 UNP 157 G ATOM 1243 C CA . GLY A 1 157 ? -25.932 -7.926 23.962 1.0 45.29 ? 157 GLY A CA 1 Q76EI6 UNP 157 G ATOM 1244 C C . GLY A 1 157 ? -25.491 -8.664 25.198 1.0 45.29 ? 157 GLY A C 1 Q76EI6 UNP 157 G ATOM 1245 O O . GLY A 1 157 ? -24.544 -8.246 25.852 1.0 45.29 ? 157 GLY A O 1 Q76EI6 UNP 157 G ATOM 1246 N N . THR A 1 158 ? -26.232 -9.713 25.549 1.0 44.80 ? 158 THR A N 1 Q76EI6 UNP 158 T ATOM 1247 C CA . THR A 1 158 ? -25.843 -10.731 26.533 1.0 44.80 ? 158 THR A CA 1 Q76EI6 UNP 158 T ATOM 1248 C C . THR A 1 158 ? -24.325 -10.903 26.575 1.0 44.80 ? 158 THR A C 1 Q76EI6 UNP 158 T ATOM 1249 C CB . THR A 1 158 ? -26.443 -12.076 26.093 1.0 44.80 ? 158 THR A CB 1 Q76EI6 UNP 158 T ATOM 1250 O O . THR A 1 158 ? -23.719 -10.917 25.502 1.0 44.80 ? 158 THR A O 1 Q76EI6 UNP 158 T ATOM 1251 C CG2 . THR A 1 158 ? -27.964 -12.115 26.236 1.0 44.80 ? 158 THR A CG2 1 Q76EI6 UNP 158 T ATOM 1252 O OG1 . THR A 1 158 ? -26.143 -12.302 24.728 1.0 44.80 ? 158 THR A OG1 1 Q76EI6 UNP 158 T ATOM 1253 N N . GLU A 1 159 ? -23.741 -11.131 27.756 1.0 49.60 ? 159 GLU A N 1 Q76EI6 UNP 159 E ATOM 1254 C CA . GLU A 1 159 ? -22.308 -11.386 28.041 1.0 49.60 ? 159 GLU A CA 1 Q76EI6 UNP 159 E ATOM 1255 C C . GLU A 1 159 ? -21.566 -12.358 27.078 1.0 49.60 ? 159 GLU A C 1 Q76EI6 UNP 159 E ATOM 1256 C CB . GLU A 1 159 ? -22.217 -11.951 29.475 1.0 49.60 ? 159 GLU A CB 1 Q76EI6 UNP 159 E ATOM 1257 O O . GLU A 1 159 ? -20.357 -12.544 27.170 1.0 49.60 ? 159 GLU A O 1 Q76EI6 UNP 159 E ATOM 1258 C CG . GLU A 1 159 ? -22.586 -10.942 30.578 1.0 49.60 ? 159 GLU A CG 1 Q76EI6 UNP 159 E ATOM 1259 C CD . GLU A 1 159 ? -22.547 -11.572 31.983 1.0 49.60 ? 159 GLU A CD 1 Q76EI6 UNP 159 E ATOM 1260 O OE1 . GLU A 1 159 ? -22.079 -10.884 32.917 1.0 49.60 ? 159 GLU A OE1 1 Q76EI6 UNP 159 E ATOM 1261 O OE2 . GLU A 1 159 ? -23.014 -12.727 32.110 1.0 49.60 ? 159 GLU A OE2 1 Q76EI6 UNP 159 E ATOM 1262 N N . ASN A 1 160 ? -22.262 -12.964 26.117 1.0 50.61 ? 160 ASN A N 1 Q76EI6 UNP 160 N ATOM 1263 C CA . ASN A 1 160 ? -21.794 -13.951 25.159 1.0 50.61 ? 160 ASN A CA 1 Q76EI6 UNP 160 N ATOM 1264 C C . ASN A 1 160 ? -21.289 -13.426 23.796 1.0 50.61 ? 160 ASN A C 1 Q76EI6 UNP 160 N ATOM 1265 C CB . ASN A 1 160 ? -22.940 -14.963 24.987 1.0 50.61 ? 160 ASN A CB 1 Q76EI6 UNP 160 N ATOM 1266 O O . ASN A 1 160 ? -20.720 -14.233 23.058 1.0 50.61 ? 160 ASN A O 1 Q76EI6 UNP 160 N ATOM 1267 C CG . ASN A 1 160 ? -23.116 -15.842 26.212 1.0 50.61 ? 160 ASN A CG 1 Q76EI6 UNP 160 N ATOM 1268 N ND2 . ASN A 1 160 ? -24.275 -16.425 26.393 1.0 50.61 ? 160 ASN A ND2 1 Q76EI6 UNP 160 N ATOM 1269 O OD1 . ASN A 1 160 ? -22.210 -16.068 26.990 1.0 50.61 ? 160 ASN A OD1 1 Q76EI6 UNP 160 N ATOM 1270 N N . GLN A 1 161 ? -21.447 -12.147 23.421 1.0 57.36 ? 161 GLN A N 1 Q76EI6 UNP 161 Q ATOM 1271 C CA . GLN A 1 161 ? -20.826 -11.609 22.191 1.0 57.36 ? 161 GLN A CA 1 Q76EI6 UNP 161 Q ATOM 1272 C C . GLN A 1 161 ? -19.592 -10.760 22.509 1.0 57.36 ? 161 GLN A C 1 Q76EI6 UNP 161 Q ATOM 1273 C CB . GLN A 1 161 ? -21.835 -10.893 21.274 1.0 57.36 ? 161 GLN A CB 1 Q76EI6 UNP 161 Q ATOM 1274 O O . GLN A 1 161 ? -19.641 -9.535 22.559 1.0 57.36 ? 161 GLN A O 1 Q76EI6 UNP 161 Q ATOM 1275 C CG . GLN A 1 161 ? -22.429 -11.847 20.221 1.0 57.36 ? 161 GLN A CG 1 Q76EI6 UNP 161 Q ATOM 1276 C CD . GLN A 1 161 ? -23.217 -11.115 19.137 1.0 57.36 ? 161 GLN A CD 1 Q76EI6 UNP 161 Q ATOM 1277 N NE2 . GLN A 1 161 ? -23.503 -11.747 18.020 1.0 57.36 ? 161 GLN A NE2 1 Q76EI6 UNP 161 Q ATOM 1278 O OE1 . GLN A 1 161 ? -23.577 -9.960 19.250 1.0 57.36 ? 161 GLN A OE1 1 Q76EI6 UNP 161 Q ATOM 1279 N N . ILE A 1 162 ? -18.459 -11.431 22.712 1.0 78.55 ? 162 ILE A N 1 Q76EI6 UNP 162 I ATOM 1280 C CA . ILE A 1 162 ? -17.168 -10.766 22.884 1.0 78.55 ? 162 ILE A CA 1 Q76EI6 UNP 162 I ATOM 1281 C C . ILE A 1 162 ? -16.534 -10.580 21.499 1.0 78.55 ? 162 ILE A C 1 Q76EI6 UNP 162 I ATOM 1282 C CB . ILE A 1 162 ? -16.246 -11.515 23.882 1.0 78.55 ? 162 ILE A CB 1 Q76EI6 UNP 162 I ATOM 1283 O O . ILE A 1 162 ? -15.916 -11.505 20.976 1.0 78.55 ? 162 ILE A O 1 Q76EI6 UNP 162 I ATOM 1284 C CG1 . ILE A 1 162 ? -16.991 -12.182 25.064 1.0 78.55 ? 162 ILE A CG1 1 Q76EI6 UNP 162 I ATOM 1285 C CG2 . ILE A 1 162 ? -15.272 -10.463 24.425 1.0 78.55 ? 162 ILE A CG2 1 Q76EI6 UNP 162 I ATOM 1286 C CD1 . ILE A 1 162 ? -16.086 -13.016 25.980 1.0 78.55 ? 162 ILE A CD1 1 Q76EI6 UNP 162 I ATOM 1287 N N . THR A 1 163 ? -16.724 -9.418 20.874 1.0 82.79 ? 163 THR A N 1 Q76EI6 UNP 163 T ATOM 1288 C CA . THR A 1 163 ? -16.125 -9.059 19.573 1.0 82.79 ? 163 THR A CA 1 Q76EI6 UNP 163 T ATOM 1289 C C . THR A 1 163 ? -15.114 -7.918 19.718 1.0 82.79 ? 163 THR A C 1 Q76EI6 UNP 163 T ATOM 1290 C CB . THR A 1 163 ? -17.193 -8.698 18.524 1.0 82.79 ? 163 THR A CB 1 Q76EI6 UNP 163 T ATOM 1291 O O . THR A 1 163 ? -15.167 -7.135 20.670 1.0 82.79 ? 163 THR A O 1 Q76EI6 UNP 163 T ATOM 1292 C CG2 . THR A 1 163 ? -18.074 -9.899 18.180 1.0 82.79 ? 163 THR A CG2 1 Q76EI6 UNP 163 T ATOM 1293 O OG1 . THR A 1 163 ? -18.031 -7.668 18.999 1.0 82.79 ? 163 THR A OG1 1 Q76EI6 UNP 163 T ATOM 1294 N N . CYS A 1 164 ? -14.171 -7.809 18.777 1.0 87.46 ? 164 CYS A N 1 Q76EI6 UNP 164 C ATOM 1295 C CA . CYS A 1 164 ? -13.192 -6.722 18.730 1.0 87.46 ? 164 CYS A CA 1 Q76EI6 UNP 164 C ATOM 1296 C C . CYS A 1 164 ? -13.381 -5.862 17.481 1.0 87.46 ? 164 CYS A C 1 Q76EI6 UNP 164 C ATOM 1297 C CB . CYS A 1 164 ? -11.777 -7.297 18.791 1.0 87.46 ? 164 CYS A CB 1 Q76EI6 UNP 164 C ATOM 1298 O O . CYS A 1 164 ? -13.168 -6.330 16.365 1.0 87.46 ? 164 CYS A O 1 Q76EI6 UNP 164 C ATOM 1299 S SG . CYS A 1 164 ? -10.456 -6.077 18.575 1.0 87.46 ? 164 CYS A SG 1 Q76EI6 UNP 164 C ATOM 1300 N N . TYR A 1 165 ? -13.730 -4.585 17.677 1.0 86.28 ? 165 TYR A N 1 Q76EI6 UNP 165 Y ATOM 1301 C CA . TYR A 1 165 ? -13.934 -3.625 16.586 1.0 86.28 ? 165 TYR A CA 1 Q76EI6 UNP 165 Y ATOM 1302 C C . TYR A 1 165 ? -14.946 -4.109 15.519 1.0 86.28 ? 165 TYR A C 1 Q76EI6 UNP 165 Y ATOM 1303 C CB . TYR A 1 165 ? -12.561 -3.200 16.038 1.0 86.28 ? 165 TYR A CB 1 Q76EI6 UNP 165 Y ATOM 1304 O O . TYR A 1 165 ? -14.784 -3.866 14.324 1.0 86.28 ? 165 TYR A O 1 Q76EI6 UNP 165 Y ATOM 1305 C CG . TYR A 1 165 ? -12.587 -1.968 15.160 1.0 86.28 ? 165 TYR A CG 1 Q76EI6 UNP 165 Y ATOM 1306 C CD1 . TYR A 1 165 ? -12.421 -2.092 13.769 1.0 86.28 ? 165 TYR A CD1 1 Q76EI6 UNP 165 Y ATOM 1307 C CD2 . TYR A 1 165 ? -12.791 -0.700 15.736 1.0 86.28 ? 165 TYR A CD2 1 Q76EI6 UNP 165 Y ATOM 1308 C CE1 . TYR A 1 165 ? -12.410 -0.949 12.952 1.0 86.28 ? 165 TYR A CE1 1 Q76EI6 UNP 165 Y ATOM 1309 C CE2 . TYR A 1 165 ? -12.848 0.442 14.916 1.0 86.28 ? 165 TYR A CE2 1 Q76EI6 UNP 165 Y ATOM 1310 O OH . TYR A 1 165 ? -12.726 1.406 12.715 1.0 86.28 ? 165 TYR A OH 1 Q76EI6 UNP 165 Y ATOM 1311 C CZ . TYR A 1 165 ? -12.648 0.318 13.524 1.0 86.28 ? 165 TYR A CZ 1 Q76EI6 UNP 165 Y ATOM 1312 N N . GLU A 1 166 ? -16.005 -4.780 15.973 1.0 84.74 ? 166 GLU A N 1 Q76EI6 UNP 166 E ATOM 1313 C CA . GLU A 1 166 ? -17.149 -5.266 15.189 1.0 84.74 ? 166 GLU A CA 1 Q76EI6 UNP 166 E ATOM 1314 C C . GLU A 1 166 ? -18.439 -5.100 16.012 1.0 84.74 ? 166 GLU A C 1 Q76EI6 UNP 166 E ATOM 1315 C CB . GLU A 1 166 ? -16.953 -6.748 14.808 1.0 84.74 ? 166 GLU A CB 1 Q76EI6 UNP 166 E ATOM 1316 O O . GLU A 1 166 ? -18.361 -4.841 17.213 1.0 84.74 ? 166 GLU A O 1 Q76EI6 UNP 166 E ATOM 1317 C CG . GLU A 1 166 ? -15.896 -7.000 13.720 1.0 84.74 ? 166 GLU A CG 1 Q76EI6 UNP 166 E ATOM 1318 C CD . GLU A 1 166 ? -16.199 -6.307 12.373 1.0 84.74 ? 166 GLU A CD 1 Q76EI6 UNP 166 E ATOM 1319 O OE1 . GLU A 1 166 ? -15.258 -6.171 11.556 1.0 84.74 ? 166 GLU A OE1 1 Q76EI6 UNP 166 E ATOM 1320 O OE2 . GLU A 1 166 ? -17.357 -5.866 12.147 1.0 84.74 ? 166 GLU A OE2 1 Q76EI6 UNP 166 E ATOM 1321 N N . ASN A 1 167 ? -19.613 -5.282 15.392 1.0 84.31 ? 167 ASN A N 1 Q76EI6 UNP 167 N ATOM 1322 C CA . ASN A 1 167 ? -20.937 -5.120 16.026 1.0 84.31 ? 167 ASN A CA 1 Q76EI6 UNP 167 N ATOM 1323 C C . ASN A 1 167 ? -21.127 -3.751 16.705 1.0 84.31 ? 167 ASN A C 1 Q76EI6 UNP 167 N ATOM 1324 C CB . ASN A 1 167 ? -21.246 -6.306 16.957 1.0 84.31 ? 167 ASN A CB 1 Q76EI6 UNP 167 N ATOM 1325 O O . ASN A 1 167 ? -21.450 -3.653 17.886 1.0 84.31 ? 167 ASN A O 1 Q76EI6 UNP 167 N ATOM 1326 C CG . ASN A 1 167 ? -21.380 -7.626 16.231 1.0 84.31 ? 167 ASN A CG 1 Q76EI6 UNP 167 N ATOM 1327 N ND2 . ASN A 1 167 ? -21.285 -8.719 16.947 1.0 84.31 ? 167 ASN A ND2 1 Q76EI6 UNP 167 N ATOM 1328 O OD1 . ASN A 1 167 ? -21.584 -7.702 15.031 1.0 84.31 ? 167 ASN A OD1 1 Q76EI6 UNP 167 N ATOM 1329 N N . PHE A 1 168 ? -20.903 -2.685 15.939 1.0 86.81 ? 168 PHE A N 1 Q76EI6 UNP 168 F ATOM 1330 C CA . PHE A 1 168 ? -21.049 -1.312 16.413 1.0 86.81 ? 168 PHE A CA 1 Q76EI6 UNP 168 F ATOM 1331 C C . PHE A 1 168 ? -22.504 -0.978 16.769 1.0 86.81 ? 168 PHE A C 1 Q76EI6 UNP 168 F ATOM 1332 C CB . PHE A 1 168 ? -20.522 -0.354 15.337 1.0 86.81 ? 168 PHE A CB 1 Q76EI6 UNP 168 F ATOM 1333 O O . PHE A 1 168 ? -23.415 -1.287 16.000 1.0 86.81 ? 168 PHE A O 1 Q76EI6 UNP 168 F ATOM 1334 C CG . PHE A 1 168 ? -19.070 -0.577 14.976 1.0 86.81 ? 168 PHE A CG 1 Q76EI6 UNP 168 F ATOM 1335 C CD1 . PHE A 1 168 ? -18.054 -0.205 15.875 1.0 86.81 ? 168 PHE A CD1 1 Q76EI6 UNP 168 F ATOM 1336 C CD2 . PHE A 1 168 ? -18.740 -1.249 13.784 1.0 86.81 ? 168 PHE A CD2 1 Q76EI6 UNP 168 F ATOM 1337 C CE1 . PHE A 1 168 ? -16.710 -0.482 15.572 1.0 86.81 ? 168 PHE A CE1 1 Q76EI6 UNP 168 F ATOM 1338 C CE2 . PHE A 1 168 ? -17.400 -1.555 13.499 1.0 86.81 ? 168 PHE A CE2 1 Q76EI6 UNP 168 F ATOM 1339 C CZ . PHE A 1 168 ? -16.383 -1.146 14.379 1.0 86.81 ? 168 PHE A CZ 1 Q76EI6 UNP 168 F ATOM 1340 N N . THR A 1 169 ? -22.707 -0.282 17.889 1.0 87.03 ? 169 THR A N 1 Q76EI6 UNP 169 T ATOM 1341 C CA . THR A 1 169 ? -23.989 0.360 18.222 1.0 87.03 ? 169 THR A CA 1 Q76EI6 UNP 169 T ATOM 1342 C C . THR A 1 169 ? -24.314 1.475 17.228 1.0 87.03 ? 169 THR A C 1 Q76EI6 UNP 169 T ATOM 1343 C CB . THR A 1 169 ? -23.970 0.953 19.639 1.0 87.03 ? 169 THR A CB 1 Q76EI6 UNP 169 T ATOM 1344 O O . THR A 1 169 ? -23.433 1.944 16.499 1.0 87.03 ? 169 THR A O 1 Q76EI6 UNP 169 T ATOM 1345 C CG2 . THR A 1 169 ? -23.592 -0.098 20.684 1.0 87.03 ? 169 THR A CG2 1 Q76EI6 UNP 169 T ATOM 1346 O OG1 . THR A 1 169 ? -23.035 2.014 19.668 1.0 87.03 ? 169 THR A OG1 1 Q76EI6 UNP 169 T ATOM 1347 N N . GLN A 1 170 ? -25.555 1.969 17.220 1.0 88.00 ? 170 GLN A N 1 Q76EI6 UNP 170 Q ATOM 1348 C CA . GLN A 1 170 ? -25.924 3.070 16.325 1.0 88.00 ? 170 GLN A CA 1 Q76EI6 UNP 170 Q ATOM 1349 C C . GLN A 1 170 ? -25.071 4.323 16.582 1.0 88.00 ? 170 GLN A C 1 Q76EI6 UNP 170 Q ATOM 1350 C CB . GLN A 1 170 ? -27.425 3.367 16.458 1.0 88.00 ? 170 GLN A CB 1 Q76EI6 UNP 170 Q ATOM 1351 O O . GLN A 1 170 ? -24.541 4.913 15.642 1.0 88.00 ? 170 GLN A O 1 Q76EI6 UNP 170 Q ATOM 1352 C CG . GLN A 1 170 ? -27.901 4.378 15.403 1.0 88.00 ? 170 GLN A CG 1 Q76EI6 UNP 170 Q ATOM 1353 C CD . GLN A 1 170 ? -27.648 3.901 13.975 1.0 88.00 ? 170 GLN A CD 1 Q76EI6 UNP 170 Q ATOM 1354 N NE2 . GLN A 1 170 ? -27.170 4.747 13.089 1.0 88.00 ? 170 GLN A NE2 1 Q76EI6 UNP 170 Q ATOM 1355 O OE1 . GLN A 1 170 ? -27.844 2.746 13.630 1.0 88.00 ? 170 GLN A OE1 1 Q76EI6 UNP 170 Q ATOM 1356 N N . ALA A 1 171 ? -24.836 4.660 17.854 1.0 88.50 ? 171 ALA A N 1 Q76EI6 UNP 171 A ATOM 1357 C CA . ALA A 1 171 ? -23.976 5.780 18.236 1.0 88.50 ? 171 ALA A CA 1 Q76EI6 UNP 171 A ATOM 1358 C C . ALA A 1 171 ? -22.524 5.600 17.757 1.0 88.50 ? 171 ALA A C 1 Q76EI6 UNP 171 A ATOM 1359 C CB . ALA A 1 171 ? -24.039 5.930 19.760 1.0 88.50 ? 171 ALA A CB 1 Q76EI6 UNP 171 A ATOM 1360 O O . ALA A 1 171 ? -21.872 6.562 17.354 1.0 88.50 ? 171 ALA A O 1 Q76EI6 UNP 171 A ATOM 1361 N N . GLN A 1 172 ? -22.006 4.367 17.763 1.0 91.20 ? 172 GLN A N 1 Q76EI6 UNP 172 Q ATOM 1362 C CA . GLN A 1 172 ? -20.697 4.075 17.186 1.0 91.20 ? 172 GLN A CA 1 Q76EI6 UNP 172 Q ATOM 1363 C C . GLN A 1 172 ? -20.718 4.172 15.656 1.0 91.20 ? 172 GLN A C 1 Q76EI6 UNP 172 Q ATOM 1364 C CB . GLN A 1 172 ? -20.220 2.691 17.635 1.0 91.20 ? 172 GLN A CB 1 Q76EI6 UNP 172 Q ATOM 1365 O O . GLN A 1 172 ? -19.785 4.735 15.087 1.0 91.20 ? 172 GLN A O 1 Q76EI6 UNP 172 Q ATOM 1366 C CG . GLN A 1 172 ? -19.767 2.644 19.100 1.0 91.20 ? 172 GLN A CG 1 Q76EI6 UNP 172 Q ATOM 1367 C CD . GLN A 1 172 ? -19.430 1.220 19.526 1.0 91.20 ? 172 GLN A CD 1 Q76EI6 UNP 172 Q ATOM 1368 N NE2 . GLN A 1 172 ? -18.325 0.989 20.199 1.0 91.20 ? 172 GLN A NE2 1 Q76EI6 UNP 172 Q ATOM 1369 O OE1 . GLN A 1 172 ? -20.128 0.269 19.224 1.0 91.20 ? 172 GLN A OE1 1 Q76EI6 UNP 172 Q ATOM 1370 N N . LEU A 1 173 ? -21.754 3.670 14.975 1.0 91.91 ? 173 LEU A N 1 Q76EI6 UNP 173 L ATOM 1371 C CA . LEU A 1 173 ? -21.884 3.744 13.514 1.0 91.91 ? 173 LEU A CA 1 Q76EI6 UNP 173 L ATOM 1372 C C . LEU A 1 173 ? -21.935 5.187 13.005 1.0 91.91 ? 173 LEU A C 1 Q76EI6 UNP 173 L ATOM 1373 C CB . LEU A 1 173 ? -23.137 2.979 13.049 1.0 91.91 ? 173 LEU A CB 1 Q76EI6 UNP 173 L ATOM 1374 O O . LEU A 1 173 ? -21.291 5.489 11.997 1.0 91.91 ? 173 LEU A O 1 Q76EI6 UNP 173 L ATOM 1375 C CG . LEU A 1 173 ? -23.015 1.448 13.098 1.0 91.91 ? 173 LEU A CG 1 Q76EI6 UNP 173 L ATOM 1376 C CD1 . LEU A 1 173 ? -24.362 0.812 12.762 1.0 91.91 ? 173 LEU A CD1 1 Q76EI6 UNP 173 L ATOM 1377 C CD2 . LEU A 1 173 ? -21.984 0.920 12.088 1.0 91.91 ? 173 LEU A CD2 1 Q76EI6 UNP 173 L ATOM 1378 N N . ASP A 1 174 ? -22.622 6.078 13.718 1.0 91.83 ? 174 ASP A N 1 Q76EI6 UNP 174 D ATOM 1379 C CA . ASP A 1 174 ? -22.732 7.495 13.359 1.0 91.83 ? 174 ASP A CA 1 Q76EI6 UNP 174 D ATOM 1380 C C . ASP A 1 174 ? -21.368 8.208 13.340 1.0 91.83 ? 174 ASP A C 1 Q76EI6 UNP 174 D ATOM 1381 C CB . ASP A 1 174 ? -23.709 8.192 14.320 1.0 91.83 ? 174 ASP A CB 1 Q76EI6 UNP 174 D ATOM 1382 O O . ASP A 1 174 ? -21.171 9.151 12.572 1.0 91.83 ? 174 ASP A O 1 Q76EI6 UNP 174 D ATOM 1383 C CG . ASP A 1 174 ? -25.172 7.762 14.131 1.0 91.83 ? 174 ASP A CG 1 Q76EI6 UNP 174 D ATOM 1384 O OD1 . ASP A 1 174 ? -25.518 7.241 13.040 1.0 91.83 ? 174 ASP A OD1 1 Q76EI6 UNP 174 D ATOM 1385 O OD2 . ASP A 1 174 ? -25.962 7.994 15.068 1.0 91.83 ? 174 ASP A OD2 1 Q76EI6 UNP 174 D ATOM 1386 N N . VAL A 1 175 ? -20.394 7.715 14.114 1.0 92.78 ? 175 VAL A N 1 Q76EI6 UNP 175 V ATOM 1387 C CA . VAL A 1 175 ? -19.008 8.211 14.120 1.0 92.78 ? 175 VAL A CA 1 Q76EI6 UNP 175 V ATOM 1388 C C . VAL A 1 175 ? -18.116 7.406 13.168 1.0 92.78 ? 175 VAL A C 1 Q76EI6 UNP 175 V ATOM 1389 C CB . VAL A 1 175 ? -18.438 8.193 15.553 1.0 92.78 ? 175 VAL A CB 1 Q76EI6 UNP 175 V ATOM 1390 O O . VAL A 1 175 ? -17.333 7.967 12.402 1.0 92.78 ? 175 VAL A O 1 Q76EI6 UNP 175 V ATOM 1391 C CG1 . VAL A 1 175 ? -17.054 8.849 15.606 1.0 92.78 ? 175 VAL A CG1 1 Q76EI6 UNP 175 V ATOM 1392 C CG2 . VAL A 1 175 ? -19.323 8.959 16.544 1.0 92.78 ? 175 VAL A CG2 1 Q76EI6 UNP 175 V ATOM 1393 N N . VAL A 1 176 ? -18.225 6.077 13.189 1.0 94.17 ? 176 VAL A N 1 Q76EI6 UNP 176 V ATOM 1394 C CA . VAL A 1 176 ? -17.361 5.159 12.435 1.0 94.17 ? 176 VAL A CA 1 Q76EI6 UNP 176 V ATOM 1395 C C . VAL A 1 176 ? -17.559 5.304 10.935 1.0 94.17 ? 176 VAL A C 1 Q76EI6 UNP 176 V ATOM 1396 C CB . VAL A 1 176 ? -17.636 3.701 12.850 1.0 94.17 ? 176 VAL A CB 1 Q76EI6 UNP 176 V ATOM 1397 O O . VAL A 1 176 ? -16.575 5.294 10.202 1.0 94.17 ? 176 VAL A O 1 Q76EI6 UNP 176 V ATOM 1398 C CG1 . VAL A 1 176 ? -16.998 2.655 11.929 1.0 94.17 ? 176 VAL A CG1 1 Q76EI6 UNP 176 V ATOM 1399 C CG2 . VAL A 1 176 ? -17.083 3.402 14.236 1.0 94.17 ? 176 VAL A CG2 1 Q76EI6 UNP 176 V ATOM 1400 N N . LEU A 1 177 ? -18.801 5.392 10.451 1.0 95.12 ? 177 LEU A N 1 Q76EI6 UNP 177 L ATOM 1401 C CA . LEU A 1 177 ? -19.084 5.345 9.015 1.0 95.12 ? 177 LEU A CA 1 Q76EI6 UNP 177 L ATOM 1402 C C . LEU A 1 177 ? -18.527 6.561 8.256 1.0 95.12 ? 177 LEU A C 1 Q76EI6 UNP 177 L ATOM 1403 C CB . LEU A 1 177 ? -20.586 5.134 8.757 1.0 95.12 ? 177 LEU A CB 1 Q76EI6 UNP 177 L ATOM 1404 O O . LEU A 1 177 ? -17.849 6.337 7.249 1.0 95.12 ? 177 LEU A O 1 Q76EI6 UNP 177 L ATOM 1405 C CG . LEU A 1 177 ? -21.147 3.780 9.215 1.0 95.12 ? 177 LEU A CG 1 Q76EI6 UNP 177 L ATOM 1406 C CD1 . LEU A 1 177 ? -22.662 3.829 9.041 1.0 95.12 ? 177 LEU A CD1 1 Q76EI6 UNP 177 L ATOM 1407 C CD2 . LEU A 1 177 ? -20.585 2.623 8.386 1.0 95.12 ? 177 LEU A CD2 1 Q76EI6 UNP 177 L ATOM 1408 N N . PRO A 1 178 ? -18.730 7.819 8.704 1.0 96.22 ? 178 PRO A N 1 Q76EI6 UNP 178 P ATOM 1409 C CA . PRO A 1 178 ? -18.137 8.976 8.033 1.0 96.22 ? 178 PRO A CA 1 Q76EI6 UNP 178 P ATOM 1410 C C . PRO A 1 178 ? -16.607 8.953 8.062 1.0 96.22 ? 178 PRO A C 1 Q76EI6 UNP 178 P ATOM 1411 C CB . PRO A 1 178 ? -18.687 10.212 8.756 1.0 96.22 ? 178 PRO A CB 1 Q76EI6 UNP 178 P ATOM 1412 O O . PRO A 1 178 ? -15.975 9.216 7.042 1.0 96.22 ? 178 PRO A O 1 Q76EI6 UNP 178 P ATOM 1413 C CG . PRO A 1 178 ? -19.972 9.711 9.406 1.0 96.22 ? 178 PRO A CG 1 Q76EI6 UNP 178 P ATOM 1414 C CD . PRO A 1 178 ? -19.611 8.279 9.774 1.0 96.22 ? 178 PRO A CD 1 Q76EI6 UNP 178 P ATOM 1415 N N . VAL A 1 179 ? -16.003 8.572 9.194 1.0 96.05 ? 179 VAL A N 1 Q76EI6 UNP 179 V ATOM 1416 C CA . VAL A 1 179 ? -14.538 8.478 9.300 1.0 96.05 ? 179 VAL A CA 1 Q76EI6 UNP 179 V ATOM 1417 C C . VAL A 1 179 ? -14.003 7.365 8.406 1.0 96.05 ? 179 VAL A C 1 Q76EI6 UNP 179 V ATOM 1418 C CB . VAL A 1 179 ? -14.084 8.281 10.756 1.0 96.05 ? 179 VAL A CB 1 Q76EI6 UNP 179 V ATOM 1419 O O . VAL A 1 179 ? -13.006 7.540 7.723 1.0 96.05 ? 179 VAL A O 1 Q76EI6 UNP 179 V ATOM 1420 C CG1 . VAL A 1 179 ? -12.555 8.173 10.834 1.0 96.05 ? 179 VAL A CG1 1 Q76EI6 UNP 179 V ATOM 1421 C CG2 . VAL A 1 179 ? -14.509 9.467 11.630 1.0 96.05 ? 179 VAL A CG2 1 Q76EI6 UNP 179 V ATOM 1422 N N . ARG A 1 180 ? -14.694 6.226 8.319 1.0 96.50 ? 180 ARG A N 1 Q76EI6 UNP 180 R ATOM 1423 C CA . ARG A 1 180 ? -14.337 5.150 7.390 1.0 96.50 ? 180 ARG A CA 1 Q76EI6 UNP 180 R ATOM 1424 C C . ARG A 1 180 ? -14.373 5.605 5.929 1.0 96.50 ? 180 ARG A C 1 Q76EI6 UNP 180 R ATOM 1425 C CB . ARG A 1 180 ? -15.253 3.939 7.636 1.0 96.50 ? 180 ARG A CB 1 Q76EI6 UNP 180 R ATOM 1426 O O . ARG A 1 180 ? -13.482 5.243 5.161 1.0 96.50 ? 180 ARG A O 1 Q76EI6 UNP 180 R ATOM 1427 C CG . ARG A 1 180 ? -14.695 3.046 8.755 1.0 96.50 ? 180 ARG A CG 1 Q76EI6 UNP 180 R ATOM 1428 C CD . ARG A 1 180 ? -15.532 1.770 8.867 1.0 96.50 ? 180 ARG A CD 1 Q76EI6 UNP 180 R ATOM 1429 N NE . ARG A 1 180 ? -15.021 0.873 9.923 1.0 96.50 ? 180 ARG A NE 1 Q76EI6 UNP 180 R ATOM 1430 N NH1 . ARG A 1 180 ? -16.903 -0.413 10.208 1.0 96.50 ? 180 ARG A NH1 1 Q76EI6 UNP 180 R ATOM 1431 N NH2 . ARG A 1 180 ? -15.048 -0.922 11.322 1.0 96.50 ? 180 ARG A NH2 1 Q76EI6 UNP 180 R ATOM 1432 C CZ . ARG A 1 180 ? -15.656 -0.147 10.474 1.0 96.50 ? 180 ARG A CZ 1 Q76EI6 UNP 180 R ATOM 1433 N N . LEU A 1 181 ? -15.374 6.390 5.539 1.0 97.44 ? 181 LEU A N 1 Q76EI6 UNP 181 L ATOM 1434 C CA . LEU A 1 181 ? -15.407 6.986 4.205 1.0 97.44 ? 181 LEU A CA 1 Q76EI6 UNP 181 L ATOM 1435 C C . LEU A 1 181 ? -14.201 7.912 3.987 1.0 97.44 ? 181 LEU A C 1 Q76EI6 UNP 181 L ATOM 1436 C CB . LEU A 1 181 ? -16.744 7.720 4.012 1.0 97.44 ? 181 LEU A CB 1 Q76EI6 UNP 181 L ATOM 1437 O O . LEU A 1 181 ? -13.551 7.829 2.949 1.0 97.44 ? 181 LEU A O 1 Q76EI6 UNP 181 L ATOM 1438 C CG . LEU A 1 181 ? -16.871 8.409 2.642 1.0 97.44 ? 181 LEU A CG 1 Q76EI6 UNP 181 L ATOM 1439 C CD1 . LEU A 1 181 ? -16.871 7.400 1.489 1.0 97.44 ? 181 LEU A CD1 1 Q76EI6 UNP 181 L ATOM 1440 C CD2 . LEU A 1 181 ? -18.169 9.208 2.590 1.0 97.44 ? 181 LEU A CD2 1 Q76EI6 UNP 181 L ATOM 1441 N N . GLU A 1 182 ? -13.869 8.742 4.974 1.0 97.25 ? 182 GLU A N 1 Q76EI6 UNP 182 E ATOM 1442 C CA . GLU A 1 182 ? -12.700 9.623 4.939 1.0 97.25 ? 182 GLU A CA 1 Q76EI6 UNP 182 E ATOM 1443 C C . GLU A 1 182 ? -11.387 8.836 4.776 1.0 97.25 ? 182 GLU A C 1 Q76EI6 UNP 182 E ATOM 1444 C CB . GLU A 1 182 ? -12.749 10.534 6.176 1.0 97.25 ? 182 GLU A CB 1 Q76EI6 UNP 182 E ATOM 1445 O O . GLU A 1 182 ? -10.645 9.116 3.837 1.0 97.25 ? 182 GLU A O 1 Q76EI6 UNP 182 E ATOM 1446 C CG . GLU A 1 182 ? -11.648 11.595 6.232 1.0 97.25 ? 182 GLU A CG 1 Q76EI6 UNP 182 E ATOM 1447 C CD . GLU A 1 182 ? -10.294 11.033 6.672 1.0 97.25 ? 182 GLU A CD 1 Q76EI6 UNP 182 E ATOM 1448 O OE1 . GLU A 1 182 ? -9.288 11.433 6.058 1.0 97.25 ? 182 GLU A OE1 1 Q76EI6 UNP 182 E ATOM 1449 O OE2 . GLU A 1 182 ? -10.237 10.238 7.638 1.0 97.25 ? 182 GLU A OE2 1 Q76EI6 UNP 182 E ATOM 1450 N N . LEU A 1 183 ? -11.161 7.777 5.567 1.0 97.62 ? 183 LEU A N 1 Q76EI6 UNP 183 L ATOM 1451 C CA . LEU A 1 183 ? -10.007 6.877 5.424 1.0 97.62 ? 183 LEU A CA 1 Q76EI6 UNP 183 L ATOM 1452 C C . LEU A 1 183 ? -9.890 6.330 3.994 1.0 97.62 ? 183 LEU A C 1 Q76EI6 UNP 183 L ATOM 1453 C CB . LEU A 1 183 ? -10.130 5.677 6.388 1.0 97.62 ? 183 LEU A CB 1 Q76EI6 UNP 183 L ATOM 1454 O O . LEU A 1 183 ? -8.812 6.339 3.401 1.0 97.62 ? 183 LEU A O 1 Q76EI6 UNP 183 L ATOM 1455 C CG . LEU A 1 183 ? -10.057 5.975 7.893 1.0 97.62 ? 183 LEU A CG 1 Q76EI6 UNP 183 L ATOM 1456 C CD1 . LEU A 1 183 ? -10.322 4.697 8.694 1.0 97.62 ? 183 LEU A CD1 1 Q76EI6 UNP 183 L ATOM 1457 C CD2 . LEU A 1 183 ? -8.692 6.474 8.321 1.0 97.62 ? 183 LEU A CD2 1 Q76EI6 UNP 183 L ATOM 1458 N N . CYS A 1 184 ? -11.007 5.882 3.418 1.0 97.84 ? 184 CYS A N 1 Q76EI6 UNP 184 C ATOM 1459 C CA . CYS A 1 184 ? -11.039 5.352 2.060 1.0 97.84 ? 184 CYS A CA 1 Q76EI6 UNP 184 C ATOM 1460 C C . CYS A 1 184 ? -10.649 6.412 1.016 1.0 97.84 ? 184 CYS A C 1 Q76EI6 UNP 184 C ATOM 1461 C CB . CYS A 1 184 ? -12.441 4.780 1.826 1.0 97.84 ? 184 CYS A CB 1 Q76EI6 UNP 184 C ATOM 1462 O O . CYS A 1 184 ? -9.863 6.140 0.103 1.0 97.84 ? 184 CYS A O 1 Q76EI6 UNP 184 C ATOM 1463 S SG . CYS A 1 184 ? -12.612 4.163 0.132 1.0 97.84 ? 184 CYS A SG 1 Q76EI6 UNP 184 C ATOM 1464 N N . LEU A 1 185 ? -11.157 7.636 1.148 1.0 97.82 ? 185 LEU A N 1 Q76EI6 UNP 185 L ATOM 1465 C CA . LEU A 1 185 ? -10.864 8.719 0.211 1.0 97.82 ? 185 LEU A CA 1 Q76EI6 UNP 185 L ATOM 1466 C C . LEU A 1 185 ? -9.422 9.230 0.361 1.0 97.82 ? 185 LEU A C 1 Q76EI6 UNP 185 L ATOM 1467 C CB . LEU A 1 185 ? -11.910 9.834 0.391 1.0 97.82 ? 185 LEU A CB 1 Q76EI6 UNP 185 L ATOM 1468 O O . LEU A 1 185 ? -8.688 9.315 -0.626 1.0 97.82 ? 185 LEU A O 1 Q76EI6 UNP 185 L ATOM 1469 C CG . LEU A 1 185 ? -13.353 9.425 0.025 1.0 97.82 ? 185 LEU A CG 1 Q76EI6 UNP 185 L ATOM 1470 C CD1 . LEU A 1 185 ? -14.307 10.573 0.355 1.0 97.82 ? 185 LEU A CD1 1 Q76EI6 UNP 185 L ATOM 1471 C CD2 . LEU A 1 185 ? -13.516 9.076 -1.456 1.0 97.82 ? 185 LEU A CD2 1 Q76EI6 UNP 185 L ATOM 1472 N N . VAL A 1 186 ? -8.994 9.526 1.588 1.0 98.02 ? 186 VAL A N 1 Q76EI6 UNP 186 V ATOM 1473 C CA . VAL A 1 186 ? -7.724 10.207 1.882 1.0 98.02 ? 186 VAL A CA 1 Q76EI6 UNP 186 V ATOM 1474 C C . VAL A 1 186 ? -6.551 9.238 1.962 1.0 98.02 ? 186 VAL A C 1 Q76EI6 UNP 186 V ATOM 1475 C CB . VAL A 1 186 ? -7.853 11.026 3.183 1.0 98.02 ? 186 VAL A CB 1 Q76EI6 UNP 186 V ATOM 1476 O O . VAL A 1 186 ? -5.476 9.533 1.441 1.0 98.02 ? 186 VAL A O 1 Q76EI6 UNP 186 V ATOM 1477 C CG1 . VAL A 1 186 ? -6.544 11.730 3.568 1.0 98.02 ? 186 VAL A CG1 1 Q76EI6 UNP 186 V ATOM 1478 C CG2 . VAL A 1 186 ? -8.929 12.110 3.007 1.0 98.02 ? 186 VAL A CG2 1 Q76EI6 UNP 186 V ATOM 1479 N N . LEU A 1 187 ? -6.724 8.068 2.578 1.0 98.01 ? 187 LEU A N 1 Q76EI6 UNP 187 L ATOM 1480 C CA . LEU A 1 187 ? -5.624 7.124 2.795 1.0 98.01 ? 187 LEU A CA 1 Q76EI6 UNP 187 L ATOM 1481 C C . LEU A 1 187 ? -5.534 6.013 1.748 1.0 98.01 ? 187 LEU A C 1 Q76EI6 UNP 187 L ATOM 1482 C CB . LEU A 1 187 ? -5.660 6.544 4.212 1.0 98.01 ? 187 LEU A CB 1 Q76EI6 UNP 187 L ATOM 1483 O O . LEU A 1 187 ? -4.536 5.290 1.718 1.0 98.01 ? 187 LEU A O 1 Q76EI6 UNP 187 L ATOM 1484 C CG . LEU A 1 187 ? -5.744 7.543 5.374 1.0 98.01 ? 187 LEU A CG 1 Q76EI6 UNP 187 L ATOM 1485 C CD1 . LEU A 1 187 ? -5.710 6.741 6.669 1.0 98.01 ? 187 LEU A CD1 1 Q76EI6 UNP 187 L ATOM 1486 C CD2 . LEU A 1 187 ? -4.577 8.532 5.413 1.0 98.01 ? 187 LEU A CD2 1 Q76EI6 UNP 187 L ATOM 1487 N N . PHE A 1 188 ? -6.519 5.884 0.860 1.0 98.20 ? 188 PHE A N 1 Q76EI6 UNP 188 F ATOM 1488 C CA . PHE A 1 188 ? -6.466 4.920 -0.237 1.0 98.20 ? 188 PHE A CA 1 Q76EI6 UNP 188 F ATOM 1489 C C . PHE A 1 188 ? -6.587 5.568 -1.615 1.0 98.20 ? 188 PHE A C 1 Q76EI6 UNP 188 F ATOM 1490 C CB . PHE A 1 188 ? -7.475 3.803 0.011 1.0 98.20 ? 188 PHE A CB 1 Q76EI6 UNP 188 F ATOM 1491 O O . PHE A 1 188 ? -5.649 5.453 -2.405 1.0 98.20 ? 188 PHE A O 1 Q76EI6 UNP 188 F ATOM 1492 C CG . PHE A 1 188 ? -7.681 2.894 -1.179 1.0 98.20 ? 188 PHE A CG 1 Q76EI6 UNP 188 F ATOM 1493 C CD1 . PHE A 1 188 ? -8.801 3.063 -2.015 1.0 98.20 ? 188 PHE A CD1 1 Q76EI6 UNP 188 F ATOM 1494 C CD2 . PHE A 1 188 ? -6.735 1.894 -1.463 1.0 98.20 ? 188 PHE A CD2 1 Q76EI6 UNP 188 F ATOM 1495 C CE1 . PHE A 1 188 ? -8.973 2.230 -3.133 1.0 98.20 ? 188 PHE A CE1 1 Q76EI6 UNP 188 F ATOM 1496 C CE2 . PHE A 1 188 ? -6.915 1.059 -2.578 1.0 98.20 ? 188 PHE A CE2 1 Q76EI6 UNP 188 F ATOM 1497 C CZ . PHE A 1 188 ? -8.031 1.227 -3.413 1.0 98.20 ? 188 PHE A CZ 1 Q76EI6 UNP 188 F ATOM 1498 N N . PHE A 1 189 ? -7.676 6.278 -1.920 1.0 98.26 ? 189 PHE A N 1 Q76EI6 UNP 189 F ATOM 1499 C CA . PHE A 1 189 ? -7.877 6.814 -3.272 1.0 98.26 ? 189 PHE A CA 1 Q76EI6 UNP 189 F ATOM 1500 C C . PHE A 1 189 ? -6.856 7.890 -3.661 1.0 98.26 ? 189 PHE A C 1 Q76EI6 UNP 189 F ATOM 1501 C CB . PHE A 1 189 ? -9.305 7.337 -3.444 1.0 98.26 ? 189 PHE A CB 1 Q76EI6 UNP 189 F ATOM 1502 O O . PHE A 1 189 ? -6.394 7.893 -4.806 1.0 98.26 ? 189 PHE A O 1 Q76EI6 UNP 189 F ATOM 1503 C CG . PHE A 1 189 ? -10.314 6.264 -3.793 1.0 98.26 ? 189 PHE A CG 1 Q76EI6 UNP 189 F ATOM 1504 C CD1 . PHE A 1 189 ? -10.251 5.638 -5.052 1.0 98.26 ? 189 PHE A CD1 1 Q76EI6 UNP 189 F ATOM 1505 C CD2 . PHE A 1 189 ? -11.343 5.927 -2.897 1.0 98.26 ? 189 PHE A CD2 1 Q76EI6 UNP 189 F ATOM 1506 C CE1 . PHE A 1 189 ? -11.225 4.696 -5.422 1.0 98.26 ? 189 PHE A CE1 1 Q76EI6 UNP 189 F ATOM 1507 C CE2 . PHE A 1 189 ? -12.327 4.998 -3.274 1.0 98.26 ? 189 PHE A CE2 1 Q76EI6 UNP 189 F ATOM 1508 C CZ . PHE A 1 189 ? -12.275 4.392 -4.540 1.0 98.26 ? 189 PHE A CZ 1 Q76EI6 UNP 189 F ATOM 1509 N N . VAL A 1 190 ? -6.448 8.761 -2.731 1.0 98.35 ? 190 VAL A N 1 Q76EI6 UNP 190 V ATOM 1510 C CA . VAL A 1 190 ? -5.373 9.737 -2.981 1.0 98.35 ? 190 VAL A CA 1 Q76EI6 UNP 190 V ATOM 1511 C C . VAL A 1 190 ? -4.036 9.029 -3.283 1.0 98.35 ? 190 VAL A C 1 Q76EI6 UNP 190 V ATOM 1512 C CB . VAL A 1 190 ? -5.295 10.798 -1.861 1.0 98.35 ? 190 VAL A CB 1 Q76EI6 UNP 190 V ATOM 1513 O O . VAL A 1 190 ? -3.516 9.231 -4.388 1.0 98.35 ? 190 VAL A O 1 Q76EI6 UNP 190 V ATOM 1514 C CG1 . VAL A 1 190 ? -4.012 11.638 -1.934 1.0 98.35 ? 190 VAL A CG1 1 Q76EI6 UNP 190 V ATOM 1515 C CG2 . VAL A 1 190 ? -6.493 11.748 -1.920 1.0 98.35 ? 190 VAL A CG2 1 Q76EI6 UNP 190 V ATOM 1516 N N . PRO A 1 191 ? -3.495 8.140 -2.417 1.0 98.34 ? 191 PRO A N 1 Q76EI6 UNP 191 P ATOM 1517 C CA . PRO A 1 191 ? -2.301 7.352 -2.737 1.0 98.34 ? 191 PRO A CA 1 Q76EI6 UNP 191 P ATOM 1518 C C . PRO A 1 191 ? -2.411 6.532 -4.026 1.0 98.34 ? 191 PRO A C 1 Q76EI6 UNP 191 P ATOM 1519 C CB . PRO A 1 191 ? -2.081 6.435 -1.530 1.0 98.34 ? 191 PRO A CB 1 Q76EI6 UNP 191 P ATOM 1520 O O . PRO A 1 191 ? -1.452 6.485 -4.801 1.0 98.34 ? 191 PRO A O 1 Q76EI6 UNP 191 P ATOM 1521 C CG . PRO A 1 191 ? -2.615 7.269 -0.379 1.0 98.34 ? 191 PRO A CG 1 Q76EI6 UNP 191 P ATOM 1522 C CD . PRO A 1 191 ? -3.820 7.965 -1.003 1.0 98.34 ? 191 PRO A CD 1 Q76EI6 UNP 191 P ATOM 1523 N N . MET A 1 192 ? -3.567 5.919 -4.296 1.0 98.22 ? 192 MET A N 1 Q76EI6 UNP 192 M ATOM 1524 C CA . MET A 1 192 ? -3.800 5.126 -5.506 1.0 98.22 ? 192 MET A CA 1 Q76EI6 UNP 192 M ATOM 1525 C C . MET A 1 192 ? -3.721 5.994 -6.766 1.0 98.22 ? 192 MET A C 1 Q76EI6 UNP 192 M ATOM 1526 C CB . MET A 1 192 ? -5.164 4.421 -5.413 1.0 98.22 ? 192 MET A CB 1 Q76EI6 UNP 192 M ATOM 1527 O O . MET A 1 192 ? -3.030 5.637 -7.719 1.0 98.22 ? 192 MET A O 1 Q76EI6 UNP 192 M ATOM 1528 C CG . MET A 1 192 ? -5.361 3.430 -6.565 1.0 98.22 ? 192 MET A CG 1 Q76EI6 UNP 192 M ATOM 1529 S SD . MET A 1 192 ? -6.970 2.596 -6.579 1.0 98.22 ? 192 MET A SD 1 Q76EI6 UNP 192 M ATOM 1530 C CE . MET A 1 192 ? -7.931 3.742 -7.604 1.0 98.22 ? 192 MET A CE 1 Q76EI6 UNP 192 M ATOM 1531 N N . THR A 1 193 ? -4.373 7.157 -6.767 1.0 98.58 ? 193 THR A N 1 Q76EI6 UNP 193 T ATOM 1532 C CA . THR A 1 193 ? -4.387 8.078 -7.915 1.0 98.58 ? 193 THR A CA 1 Q76EI6 UNP 193 T ATOM 1533 C C . THR A 1 193 ? -2.988 8.610 -8.216 1.0 98.58 ? 193 THR A C 1 Q76EI6 UNP 193 T ATOM 1534 C CB . THR A 1 193 ? -5.351 9.245 -7.659 1.0 98.58 ? 193 THR A CB 1 Q76EI6 UNP 193 T ATOM 1535 O O . THR A 1 193 ? -2.539 8.580 -9.365 1.0 98.58 ? 193 THR A O 1 Q76EI6 UNP 193 T ATOM 1536 C CG2 . THR A 1 193 ? -5.463 10.184 -8.860 1.0 98.58 ? 193 THR A CG2 1 Q76EI6 UNP 193 T ATOM 1537 O OG1 . THR A 1 193 ? -6.638 8.733 -7.414 1.0 98.58 ? 193 THR A OG1 1 Q76EI6 UNP 193 T ATOM 1538 N N . VAL A 1 194 ? -2.257 9.024 -7.175 1.0 98.51 ? 194 VAL A N 1 Q76EI6 UNP 194 V ATOM 1539 C CA . VAL A 1 194 ? -0.856 9.452 -7.291 1.0 98.51 ? 194 VAL A CA 1 Q76EI6 UNP 194 V ATOM 1540 C C . VAL A 1 194 ? 0.010 8.321 -7.849 1.0 98.51 ? 194 VAL A C 1 Q76EI6 UNP 194 V ATOM 1541 C CB . VAL A 1 194 ? -0.338 9.923 -5.920 1.0 98.51 ? 194 VAL A CB 1 Q76EI6 UNP 194 V ATOM 1542 O O . VAL A 1 194 ? 0.779 8.530 -8.788 1.0 98.51 ? 194 VAL A O 1 Q76EI6 UNP 194 V ATOM 1543 C CG1 . VAL A 1 194 ? 1.172 10.183 -5.917 1.0 98.51 ? 194 VAL A CG1 1 Q76EI6 UNP 194 V ATOM 1544 C CG2 . VAL A 1 194 ? -1.029 11.227 -5.501 1.0 98.51 ? 194 VAL A CG2 1 Q76EI6 UNP 194 V ATOM 1545 N N . THR A 1 195 ? -0.155 7.106 -7.325 1.0 98.41 ? 195 THR A N 1 Q76EI6 UNP 195 T ATOM 1546 C CA . THR A 1 195 ? 0.566 5.909 -7.775 1.0 98.41 ? 195 THR A CA 1 Q76EI6 UNP 195 T ATOM 1547 C C . THR A 1 195 ? 0.311 5.615 -9.254 1.0 98.41 ? 195 THR A C 1 Q76EI6 UNP 195 T ATOM 1548 C CB . THR A 1 195 ? 0.171 4.706 -6.906 1.0 98.41 ? 195 THR A CB 1 Q76EI6 UNP 195 T ATOM 1549 O O . THR A 1 195 ? 1.267 5.407 -10.003 1.0 98.41 ? 195 THR A O 1 Q76EI6 UNP 195 T ATOM 1550 C CG2 . THR A 1 195 ? 0.784 3.390 -7.364 1.0 98.41 ? 195 THR A CG2 1 Q76EI6 UNP 195 T ATOM 1551 O OG1 . THR A 1 195 ? 0.615 4.933 -5.592 1.0 98.41 ? 195 THR A OG1 1 Q76EI6 UNP 195 T ATOM 1552 N N . ILE A 1 196 ? -0.951 5.641 -9.698 1.0 98.55 ? 196 ILE A N 1 Q76EI6 UNP 196 I ATOM 1553 C CA . ILE A 1 196 ? -1.339 5.423 -11.100 1.0 98.55 ? 196 ILE A CA 1 Q76EI6 UNP 196 I ATOM 1554 C C . ILE A 1 196 ? -0.663 6.450 -12.007 1.0 98.55 ? 196 ILE A C 1 Q76EI6 UNP 196 I ATOM 1555 C CB . ILE A 1 196 ? -2.880 5.451 -11.251 1.0 98.55 ? 196 ILE A CB 1 Q76EI6 UNP 196 I ATOM 1556 O O . ILE A 1 196 ? -0.012 6.071 -12.981 1.0 98.55 ? 196 ILE A O 1 Q76EI6 UNP 196 I ATOM 1557 C CG1 . ILE A 1 196 ? -3.494 4.176 -10.632 1.0 98.55 ? 196 ILE A CG1 1 Q76EI6 UNP 196 I ATOM 1558 C CG2 . ILE A 1 196 ? -3.304 5.557 -12.732 1.0 98.55 ? 196 ILE A CG2 1 Q76EI6 UNP 196 I ATOM 1559 C CD1 . ILE A 1 196 ? -5.007 4.267 -10.395 1.0 98.55 ? 196 ILE A CD1 1 Q76EI6 UNP 196 I ATOM 1560 N N . PHE A 1 197 ? -0.762 7.739 -11.671 1.0 98.56 ? 197 PHE A N 1 Q76EI6 UNP 197 F ATOM 1561 C CA . PHE A 1 197 ? -0.138 8.803 -12.454 1.0 98.56 ? 197 PHE A CA 1 Q76EI6 UNP 197 F ATOM 1562 C C . PHE A 1 197 ? 1.385 8.627 -12.543 1.0 98.56 ? 197 PHE A C 1 Q76EI6 UNP 197 F ATOM 1563 C CB . PHE A 1 197 ? -0.502 10.158 -11.837 1.0 98.56 ? 197 PHE A CB 1 Q76EI6 UNP 197 F ATOM 1564 O O . PHE A 1 197 ? 1.957 8.626 -13.639 1.0 98.56 ? 197 PHE A O 1 Q76EI6 UNP 197 F ATOM 1565 C CG . PHE A 1 197 ? 0.267 11.306 -12.456 1.0 98.56 ? 197 PHE A CG 1 Q76EI6 UNP 197 F ATOM 1566 C CD1 . PHE A 1 197 ? 1.406 11.823 -11.808 1.0 98.56 ? 197 PHE A CD1 1 Q76EI6 UNP 197 F ATOM 1567 C CD2 . PHE A 1 197 ? -0.124 11.824 -13.704 1.0 98.56 ? 197 PHE A CD2 1 Q76EI6 UNP 197 F ATOM 1568 C CE1 . PHE A 1 197 ? 2.147 12.858 -12.404 1.0 98.56 ? 197 PHE A CE1 1 Q76EI6 UNP 197 F ATOM 1569 C CE2 . PHE A 1 197 ? 0.613 12.864 -14.297 1.0 98.56 ? 197 PHE A CE2 1 Q76EI6 UNP 197 F ATOM 1570 C CZ . PHE A 1 197 ? 1.747 13.382 -13.647 1.0 98.56 ? 197 PHE A CZ 1 Q76EI6 UNP 197 F ATOM 1571 N N . CYS A 1 198 ? 2.047 8.431 -11.400 1.0 98.53 ? 198 CYS A N 1 Q76EI6 UNP 198 C ATOM 1572 C CA . CYS A 1 198 ? 3.495 8.276 -11.340 1.0 98.53 ? 198 CYS A CA 1 Q76EI6 UNP 198 C ATOM 1573 C C . CYS A 1 198 ? 3.972 7.053 -12.127 1.0 98.53 ? 198 CYS A C 1 Q76EI6 UNP 198 C ATOM 1574 C CB . CYS A 1 198 ? 3.937 8.189 -9.876 1.0 98.53 ? 198 CYS A CB 1 Q76EI6 UNP 198 C ATOM 1575 O O . CYS A 1 198 ? 4.926 7.169 -12.899 1.0 98.53 ? 198 CYS A O 1 Q76EI6 UNP 198 C ATOM 1576 S SG . CYS A 1 198 ? 3.832 9.820 -9.093 1.0 98.53 ? 198 CYS A SG 1 Q76EI6 UNP 198 C ATOM 1577 N N . TYR A 1 199 ? 3.313 5.898 -11.987 1.0 97.96 ? 199 TYR A N 1 Q76EI6 UNP 199 Y ATOM 1578 C CA . TYR A 1 199 ? 3.705 4.693 -12.717 1.0 97.96 ? 199 TYR A CA 1 Q76EI6 UNP 199 Y ATOM 1579 C C . TYR A 1 199 ? 3.385 4.757 -14.201 1.0 97.96 ? 199 TYR A C 1 Q76EI6 UNP 199 Y ATOM 1580 C CB . TYR A 1 199 ? 3.108 3.428 -12.105 1.0 97.96 ? 199 TYR A CB 1 Q76EI6 UNP 199 Y ATOM 1581 O O . TYR A 1 199 ? 4.202 4.293 -14.996 1.0 97.96 ? 199 TYR A O 1 Q76EI6 UNP 199 Y ATOM 1582 C CG . TYR A 1 199 ? 3.957 2.867 -10.990 1.0 97.96 ? 199 TYR A CG 1 Q76EI6 UNP 199 Y ATOM 1583 C CD1 . TYR A 1 199 ? 5.292 2.489 -11.229 1.0 97.96 ? 199 TYR A CD1 1 Q76EI6 UNP 199 Y ATOM 1584 C CD2 . TYR A 1 199 ? 3.412 2.718 -9.713 1.0 97.96 ? 199 TYR A CD2 1 Q76EI6 UNP 199 Y ATOM 1585 C CE1 . TYR A 1 199 ? 6.089 1.975 -10.190 1.0 97.96 ? 199 TYR A CE1 1 Q76EI6 UNP 199 Y ATOM 1586 C CE2 . TYR A 1 199 ? 4.197 2.200 -8.674 1.0 97.96 ? 199 TYR A CE2 1 Q76EI6 UNP 199 Y ATOM 1587 O OH . TYR A 1 199 ? 6.270 1.326 -7.877 1.0 97.96 ? 199 TYR A OH 1 Q76EI6 UNP 199 Y ATOM 1588 C CZ . TYR A 1 199 ? 5.533 1.832 -8.900 1.0 97.96 ? 199 TYR A CZ 1 Q76EI6 UNP 199 Y ATOM 1589 N N . TRP A 1 200 ? 2.265 5.365 -14.592 1.0 98.21 ? 200 TRP A N 1 Q76EI6 UNP 200 W ATOM 1590 C CA . TRP A 1 200 ? 1.964 5.596 -16.001 1.0 98.21 ? 200 TRP A CA 1 Q76EI6 UNP 200 W ATOM 1591 C C . TRP A 1 200 ? 3.088 6.395 -16.666 1.0 98.21 ? 200 TRP A C 1 Q76EI6 UNP 200 W ATOM 1592 C CB . TRP A 1 200 ? 0.620 6.314 -16.138 1.0 98.21 ? 200 TRP A CB 1 Q76EI6 UNP 200 W ATOM 1593 O O . TRP A 1 200 ? 3.667 5.946 -17.658 1.0 98.21 ? 200 TRP A O 1 Q76EI6 UNP 200 W ATOM 1594 C CG . TRP A 1 200 ? 0.301 6.788 -17.521 1.0 98.21 ? 200 TRP A CG 1 Q76EI6 UNP 200 W ATOM 1595 C CD1 . TRP A 1 200 ? 0.606 6.146 -18.674 1.0 98.21 ? 200 TRP A CD1 1 Q76EI6 UNP 200 W ATOM 1596 C CD2 . TRP A 1 200 ? -0.389 8.011 -17.918 1.0 98.21 ? 200 TRP A CD2 1 Q76EI6 UNP 200 W ATOM 1597 C CE2 . TRP A 1 200 ? -0.460 8.043 -19.343 1.0 98.21 ? 200 TRP A CE2 1 Q76EI6 UNP 200 W ATOM 1598 C CE3 . TRP A 1 200 ? -0.975 9.088 -17.218 1.0 98.21 ? 200 TRP A CE3 1 Q76EI6 UNP 200 W ATOM 1599 N NE1 . TRP A 1 200 ? 0.169 6.888 -19.751 1.0 98.21 ? 200 TRP A NE1 1 Q76EI6 UNP 200 W ATOM 1600 C CH2 . TRP A 1 200 ? -1.672 10.134 -19.315 1.0 98.21 ? 200 TRP A CH2 1 Q76EI6 UNP 200 W ATOM 1601 C CZ2 . TRP A 1 200 ? -1.086 9.084 -20.042 1.0 98.21 ? 200 TRP A CZ2 1 Q76EI6 UNP 200 W ATOM 1602 C CZ3 . TRP A 1 200 ? -1.613 10.136 -17.910 1.0 98.21 ? 200 TRP A CZ3 1 Q76EI6 UNP 200 W ATOM 1603 N N . ARG A 1 201 ? 3.476 7.532 -16.073 1.0 98.33 ? 201 ARG A N 1 Q76EI6 UNP 201 R ATOM 1604 C CA . ARG A 1 201 ? 4.573 8.367 -16.583 1.0 98.33 ? 201 ARG A CA 1 Q76EI6 UNP 201 R ATOM 1605 C C . ARG A 1 201 ? 5.925 7.659 -16.522 1.0 98.33 ? 201 ARG A C 1 Q76EI6 UNP 201 R ATOM 1606 C CB . ARG A 1 201 ? 4.615 9.692 -15.808 1.0 98.33 ? 201 ARG A CB 1 Q76EI6 UNP 201 R ATOM 1607 O O . ARG A 1 201 ? 6.681 7.711 -17.490 1.0 98.33 ? 201 ARG A O 1 Q76EI6 UNP 201 R ATOM 1608 C CG . ARG A 1 201 ? 3.390 10.598 -16.021 1.0 98.33 ? 201 ARG A CG 1 Q76EI6 UNP 201 R ATOM 1609 C CD . ARG A 1 201 ? 3.250 11.116 -17.460 1.0 98.33 ? 201 ARG A CD 1 Q76EI6 UNP 201 R ATOM 1610 N NE . ARG A 1 201 ? 4.371 12.000 -17.844 1.0 98.33 ? 201 ARG A NE 1 Q76EI6 UNP 201 R ATOM 1611 N NH1 . ARG A 1 201 ? 3.888 12.137 -20.085 1.0 98.33 ? 201 ARG A NH1 1 Q76EI6 UNP 201 R ATOM 1612 N NH2 . ARG A 1 201 ? 5.611 13.290 -19.253 1.0 98.33 ? 201 ARG A NH2 1 Q76EI6 UNP 201 R ATOM 1613 C CZ . ARG A 1 201 ? 4.619 12.467 -19.055 1.0 98.33 ? 201 ARG A CZ 1 Q76EI6 UNP 201 R ATOM 1614 N N . PHE A 1 202 ? 6.229 6.976 -15.420 1.0 97.79 ? 202 PHE A N 1 Q76EI6 UNP 202 F ATOM 1615 C CA . PHE A 1 202 ? 7.466 6.211 -15.249 1.0 97.79 ? 202 PHE A CA 1 Q76EI6 UNP 202 F ATOM 1616 C C . PHE A 1 202 ? 7.624 5.126 -16.321 1.0 97.79 ? 202 PHE A C 1 Q76EI6 UNP 202 F ATOM 1617 C CB . PHE A 1 202 ? 7.475 5.596 -13.843 1.0 97.79 ? 202 PHE A CB 1 Q76EI6 UNP 202 F ATOM 1618 O O . PHE A 1 202 ? 8.673 5.039 -16.959 1.0 97.79 ? 202 PHE A O 1 Q76EI6 UNP 202 F ATOM 1619 C CG . PHE A 1 202 ? 8.552 4.561 -13.591 1.0 97.79 ? 202 PHE A CG 1 Q76EI6 UNP 202 F ATOM 1620 C CD1 . PHE A 1 202 ? 8.214 3.203 -13.480 1.0 97.79 ? 202 PHE A CD1 1 Q76EI6 UNP 202 F ATOM 1621 C CD2 . PHE A 1 202 ? 9.892 4.948 -13.443 1.0 97.79 ? 202 PHE A CD2 1 Q76EI6 UNP 202 F ATOM 1622 C CE1 . PHE A 1 202 ? 9.195 2.249 -13.175 1.0 97.79 ? 202 PHE A CE1 1 Q76EI6 UNP 202 F ATOM 1623 C CE2 . PHE A 1 202 ? 10.891 3.987 -13.206 1.0 97.79 ? 202 PHE A CE2 1 Q76EI6 UNP 202 F ATOM 1624 C CZ . PHE A 1 202 ? 10.542 2.634 -13.062 1.0 97.79 ? 202 PHE A CZ 1 Q76EI6 UNP 202 F ATOM 1625 N N . VAL A 1 203 ? 6.583 4.323 -16.558 1.0 97.67 ? 203 VAL A N 1 Q76EI6 UNP 203 V ATOM 1626 C CA . VAL A 1 203 ? 6.594 3.266 -17.577 1.0 97.67 ? 203 VAL A CA 1 Q76EI6 UNP 203 V ATOM 1627 C C . VAL A 1 203 ? 6.672 3.871 -18.974 1.0 97.67 ? 203 VAL A C 1 Q76EI6 UNP 203 V ATOM 1628 C CB . VAL A 1 203 ? 5.375 2.336 -17.430 1.0 97.67 ? 203 VAL A CB 1 Q76EI6 UNP 203 V ATOM 1629 O O . VAL A 1 203 ? 7.505 3.435 -19.766 1.0 97.67 ? 203 VAL A O 1 Q76EI6 UNP 203 V ATOM 1630 C CG1 . VAL A 1 203 ? 5.249 1.358 -18.604 1.0 97.67 ? 203 VAL A CG1 1 Q76EI6 UNP 203 V ATOM 1631 C CG2 . VAL A 1 203 ? 5.505 1.498 -16.152 1.0 97.67 ? 203 VAL A CG2 1 Q76EI6 UNP 203 V ATOM 1632 N N . TRP A 1 204 ? 5.880 4.907 -19.263 1.0 98.11 ? 204 TRP A N 1 Q76EI6 UNP 204 W ATOM 1633 C CA . TRP A 1 204 ? 5.911 5.602 -20.551 1.0 98.11 ? 204 TRP A CA 1 Q76EI6 UNP 204 W ATOM 1634 C C . TRP A 1 204 ? 7.320 6.088 -20.912 1.0 98.11 ? 204 TRP A C 1 Q76EI6 UNP 204 W ATOM 1635 C CB . TRP A 1 204 ? 4.936 6.782 -20.512 1.0 98.11 ? 204 TRP A CB 1 Q76EI6 UNP 204 W ATOM 1636 O O . TRP A 1 204 ? 7.829 5.779 -21.990 1.0 98.11 ? 204 TRP A O 1 Q76EI6 UNP 204 W ATOM 1637 C CG . TRP A 1 204 ? 4.894 7.558 -21.786 1.0 98.11 ? 204 TRP A CG 1 Q76EI6 UNP 204 W ATOM 1638 C CD1 . TRP A 1 204 ? 5.630 8.655 -22.078 1.0 98.11 ? 204 TRP A CD1 1 Q76EI6 UNP 204 W ATOM 1639 C CD2 . TRP A 1 204 ? 4.125 7.255 -22.987 1.0 98.11 ? 204 TRP A CD2 1 Q76EI6 UNP 204 W ATOM 1640 C CE2 . TRP A 1 204 ? 4.441 8.230 -23.979 1.0 98.11 ? 204 TRP A CE2 1 Q76EI6 UNP 204 W ATOM 1641 C CE3 . TRP A 1 204 ? 3.204 6.245 -23.340 1.0 98.11 ? 204 TRP A CE3 1 Q76EI6 UNP 204 W ATOM 1642 N NE1 . TRP A 1 204 ? 5.361 9.058 -23.372 1.0 98.11 ? 204 TRP A NE1 1 Q76EI6 UNP 204 W ATOM 1643 C CH2 . TRP A 1 204 ? 2.950 7.197 -25.576 1.0 98.11 ? 204 TRP A CH2 1 Q76EI6 UNP 204 W ATOM 1644 C CZ2 . TRP A 1 204 ? 3.869 8.211 -25.257 1.0 98.11 ? 204 TRP A CZ2 1 Q76EI6 UNP 204 W ATOM 1645 C CZ3 . TRP A 1 204 ? 2.621 6.218 -24.621 1.0 98.11 ? 204 TRP A CZ3 1 Q76EI6 UNP 204 W ATOM 1646 N N . ILE A 1 205 ? 7.990 6.788 -19.990 1.0 96.98 ? 205 ILE A N 1 Q76EI6 UNP 205 I ATOM 1647 C CA . ILE A 1 205 ? 9.370 7.260 -20.181 1.0 96.98 ? 205 ILE A CA 1 Q76EI6 UNP 205 I ATOM 1648 C C . ILE A 1 205 ? 10.317 6.070 -20.393 1.0 96.98 ? 205 ILE A C 1 Q76EI6 UNP 205 I ATOM 1649 C CB . ILE A 1 205 ? 9.802 8.149 -18.990 1.0 96.98 ? 205 ILE A CB 1 Q76EI6 UNP 205 I ATOM 1650 O O . ILE A 1 205 ? 11.107 6.062 -21.330 1.0 96.98 ? 205 ILE A O 1 Q76EI6 UNP 205 I ATOM 1651 C CG1 . ILE A 1 205 ? 8.976 9.459 -18.972 1.0 96.98 ? 205 ILE A CG1 1 Q76EI6 UNP 205 I ATOM 1652 C CG2 . ILE A 1 205 ? 11.305 8.487 -19.064 1.0 96.98 ? 205 ILE A CG2 1 Q76EI6 UNP 205 I ATOM 1653 C CD1 . ILE A 1 205 ? 9.071 10.230 -17.649 1.0 96.98 ? 205 ILE A CD1 1 Q76EI6 UNP 205 I ATOM 1654 N N . MET A 1 206 ? 10.226 5.021 -19.576 1.0 95.63 ? 206 MET A N 1 Q76EI6 UNP 206 M ATOM 1655 C CA . MET A 1 206 ? 11.128 3.868 -19.693 1.0 95.63 ? 206 MET A CA 1 Q76EI6 UNP 206 M ATOM 1656 C C . MET A 1 206 ? 10.975 3.100 -21.017 1.0 95.63 ? 206 MET A C 1 Q76EI6 UNP 206 M ATOM 1657 C CB . MET A 1 206 ? 10.915 2.938 -18.491 1.0 95.63 ? 206 MET A CB 1 Q76EI6 UNP 206 M ATOM 1658 O O . MET A 1 206 ? 11.960 2.547 -21.512 1.0 95.63 ? 206 MET A O 1 Q76EI6 UNP 206 M ATOM 1659 C CG . MET A 1 206 ? 11.487 3.558 -17.208 1.0 95.63 ? 206 MET A CG 1 Q76EI6 UNP 206 M ATOM 1660 S SD . MET A 1 206 ? 13.301 3.626 -17.137 1.0 95.63 ? 206 MET A SD 1 Q76EI6 UNP 206 M ATOM 1661 C CE . MET A 1 206 ? 13.660 1.952 -16.564 1.0 95.63 ? 206 MET A CE 1 Q76EI6 UNP 206 M ATOM 1662 N N . LEU A 1 207 ? 9.768 3.053 -21.588 1.0 96.05 ? 207 LEU A N 1 Q76EI6 UNP 207 L ATOM 1663 C CA . LEU A 1 207 ? 9.491 2.369 -22.854 1.0 96.05 ? 207 LEU A CA 1 Q76EI6 UNP 207 L ATOM 1664 C C . LEU A 1 207 ? 9.871 3.206 -24.082 1.0 96.05 ? 207 LEU A C 1 Q76EI6 UNP 207 L ATOM 1665 C CB . LEU A 1 207 ? 8.006 1.968 -22.902 1.0 96.05 ? 207 LEU A CB 1 Q76EI6 UNP 207 L ATOM 1666 O O . LEU A 1 207 ? 10.332 2.640 -25.070 1.0 96.05 ? 207 LEU A O 1 Q76EI6 UNP 207 L ATOM 1667 C CG . LEU A 1 207 ? 7.580 0.893 -21.883 1.0 96.05 ? 207 LEU A CG 1 Q76EI6 UNP 207 L ATOM 1668 C CD1 . LEU A 1 207 ? 6.088 0.605 -22.043 1.0 96.05 ? 207 LEU A CD1 1 Q76EI6 UNP 207 L ATOM 1669 C CD2 . LEU A 1 207 ? 8.349 -0.419 -22.049 1.0 96.05 ? 207 LEU A CD2 1 Q76EI6 UNP 207 L ATOM 1670 N N . THR A 1 208 ? 9.720 4.529 -24.011 1.0 96.10 ? 208 THR A N 1 Q76EI6 UNP 208 T ATOM 1671 C CA . THR A 1 208 ? 9.999 5.444 -25.134 1.0 96.10 ? 208 THR A CA 1 Q76EI6 UNP 208 T ATOM 1672 C C . THR A 1 208 ? 11.482 5.774 -25.302 1.0 96.10 ? 208 THR A C 1 Q76EI6 UNP 208 T ATOM 1673 C CB . THR A 1 208 ? 9.195 6.747 -25.001 1.0 96.10 ? 208 THR A CB 1 Q76EI6 UNP 208 T ATOM 1674 O O . THR A 1 208 ? 11.914 6.125 -26.396 1.0 96.10 ? 208 THR A O 1 Q76EI6 UNP 208 T ATOM 1675 C CG2 . THR A 1 208 ? 7.701 6.511 -25.218 1.0 96.10 ? 208 THR A CG2 1 Q76EI6 UNP 208 T ATOM 1676 O OG1 . THR A 1 208 ? 9.333 7.302 -23.713 1.0 96.10 ? 208 THR A OG1 1 Q76EI6 UNP 208 T ATOM 1677 N N . GLN A 1 209 ? 12.293 5.634 -24.252 1.0 93.43 ? 209 GLN A N 1 Q76EI6 UNP 209 Q ATOM 1678 C CA . GLN A 1 209 ? 13.712 5.993 -24.293 1.0 93.43 ? 209 GLN A CA 1 Q76EI6 UNP 209 Q ATOM 1679 C C . GLN A 1 209 ? 14.571 4.896 -24.960 1.0 93.43 ? 209 GLN A C 1 Q76EI6 UNP 209 Q ATOM 1680 C CB . GLN A 1 209 ? 14.179 6.302 -22.865 1.0 93.43 ? 209 GLN A CB 1 Q76EI6 UNP 209 Q ATOM 1681 O O . GLN A 1 209 ? 14.634 3.774 -24.436 1.0 93.43 ? 209 GLN A O 1 Q76EI6 UNP 209 Q ATOM 1682 C CG . GLN A 1 209 ? 13.575 7.613 -22.332 1.0 93.43 ? 209 GLN A CG 1 Q76EI6 UNP 209 Q ATOM 1683 C CD . GLN A 1 209 ? 14.085 8.852 -23.047 1.0 93.43 ? 209 GLN A CD 1 Q76EI6 UNP 209 Q ATOM 1684 N NE2 . GLN A 1 209 ? 13.285 9.890 -23.140 1.0 93.43 ? 209 GLN A NE2 1 Q76EI6 UNP 209 Q ATOM 1685 O OE1 . GLN A 1 209 ? 15.199 8.899 -23.537 1.0 93.43 ? 209 GLN A OE1 1 Q76EI6 UNP 209 Q ATOM 1686 N N . PRO A 1 210 ? 15.284 5.181 -26.072 1.0 90.52 ? 210 PRO A N 1 Q76EI6 UNP 210 P ATOM 1687 C CA . PRO A 1 210 ? 15.979 4.165 -26.874 1.0 90.52 ? 210 PRO A CA 1 Q76EI6 UNP 210 P ATOM 1688 C C . PRO A 1 210 ? 17.150 3.501 -26.136 1.0 90.52 ? 210 PRO A C 1 Q76EI6 UNP 210 P ATOM 1689 C CB . PRO A 1 210 ? 16.442 4.892 -28.144 1.0 90.52 ? 210 PRO A CB 1 Q76EI6 UNP 210 P ATOM 1690 O O . PRO A 1 210 ? 17.393 2.311 -26.307 1.0 90.52 ? 210 PRO A O 1 Q76EI6 UNP 210 P ATOM 1691 C CG . PRO A 1 210 ? 16.548 6.355 -27.716 1.0 90.52 ? 210 PRO A CG 1 Q76EI6 UNP 210 P ATOM 1692 C CD . PRO A 1 210 ? 15.418 6.492 -26.699 1.0 90.52 ? 210 PRO A CD 1 Q76EI6 UNP 210 P ATOM 1693 N N . HIS A 1 211 ? 17.830 4.228 -25.246 1.0 91.87 ? 211 HIS A N 1 Q76EI6 UNP 211 H ATOM 1694 C CA . HIS A 1 211 ? 18.988 3.719 -24.500 1.0 91.87 ? 211 HIS A CA 1 Q76EI6 UNP 211 H ATOM 1695 C C . HIS A 1 211 ? 18.623 2.831 -23.294 1.0 91.87 ? 211 HIS A C 1 Q76EI6 UNP 211 H ATOM 1696 C CB . HIS A 1 211 ? 19.868 4.906 -24.086 1.0 91.87 ? 211 HIS A CB 1 Q76EI6 UNP 211 H ATOM 1697 O O . HIS A 1 211 ? 19.504 2.300 -22.611 1.0 91.87 ? 211 HIS A O 1 Q76EI6 UNP 211 H ATOM 1698 C CG . HIS A 1 211 ? 20.310 5.743 -25.259 1.0 91.87 ? 211 HIS A CG 1 Q76EI6 UNP 211 H ATOM 1699 C CD2 . HIS A 1 211 ? 19.984 7.052 -25.497 1.0 91.87 ? 211 HIS A CD2 1 Q76EI6 UNP 211 H ATOM 1700 N ND1 . HIS A 1 211 ? 21.089 5.321 -26.316 1.0 91.87 ? 211 HIS A ND1 1 Q76EI6 UNP 211 H ATOM 1701 C CE1 . HIS A 1 211 ? 21.228 6.351 -27.167 1.0 91.87 ? 211 HIS A CE1 1 Q76EI6 UNP 211 H ATOM 1702 N NE2 . HIS A 1 211 ? 20.564 7.421 -26.709 1.0 91.87 ? 211 HIS A NE2 1 Q76EI6 UNP 211 H ATOM 1703 N N . VAL A 1 212 ? 17.333 2.655 -22.985 1.0 91.89 ? 212 VAL A N 1 Q76EI6 UNP 212 V ATOM 1704 C CA . VAL A 1 212 ? 16.899 1.807 -21.867 1.0 91.89 ? 212 VAL A CA 1 Q76EI6 UNP 212 V ATOM 1705 C C . VAL A 1 212 ? 16.861 0.347 -22.316 1.0 91.89 ? 212 VAL A C 1 Q76EI6 UNP 212 V ATOM 1706 C CB . VAL A 1 212 ? 15.550 2.263 -21.279 1.0 91.89 ? 212 VAL A CB 1 Q76EI6 UNP 212 V ATOM 1707 O O . VAL A 1 212 ? 15.942 -0.080 -23.008 1.0 91.89 ? 212 VAL A O 1 Q76EI6 UNP 212 V ATOM 1708 C CG1 . VAL A 1 212 ? 15.169 1.420 -20.051 1.0 91.89 ? 212 VAL A CG1 1 Q76EI6 UNP 212 V ATOM 1709 C CG2 . VAL A 1 212 ? 15.625 3.715 -20.795 1.0 91.89 ? 212 VAL A CG2 1 Q76EI6 UNP 212 V ATOM 1710 N N . GLY A 1 213 ? 17.834 -0.447 -21.866 1.0 93.58 ? 213 GLY A N 1 Q76EI6 UNP 213 G ATOM 1711 C CA . GLY A 1 213 ? 17.893 -1.878 -22.180 1.0 93.58 ? 213 GLY A CA 1 Q76EI6 UNP 213 G ATOM 1712 C C . GLY A 1 213 ? 16.666 -2.678 -21.709 1.0 93.58 ? 213 GLY A C 1 Q76EI6 UNP 213 G ATOM 1713 O O . GLY A 1 213 ? 16.040 -2.361 -20.689 1.0 93.58 ? 213 GLY A O 1 Q76EI6 UNP 213 G ATOM 1714 N N . ALA A 1 214 ? 16.365 -3.776 -22.411 1.0 93.96 ? 214 ALA A N 1 Q76EI6 UNP 214 A ATOM 1715 C CA . ALA A 1 214 ? 15.166 -4.600 -22.213 1.0 93.96 ? 214 ALA A CA 1 Q76EI6 UNP 214 A ATOM 1716 C C . ALA A 1 214 ? 14.951 -5.057 -20.757 1.0 93.96 ? 214 ALA A C 1 Q76EI6 UNP 214 A ATOM 1717 C CB . ALA A 1 214 ? 15.268 -5.810 -23.151 1.0 93.96 ? 214 ALA A CB 1 Q76EI6 UNP 214 A ATOM 1718 O O . ALA A 1 214 ? 13.835 -5.001 -20.239 1.0 93.96 ? 214 ALA A O 1 Q76EI6 UNP 214 A ATOM 1719 N N . GLN A 1 215 ? 16.020 -5.435 -20.045 1.0 91.63 ? 215 GLN A N 1 Q76EI6 UNP 215 Q ATOM 1720 C CA . GLN A 1 215 ? 15.922 -5.856 -18.643 1.0 91.63 ? 215 GLN A CA 1 Q76EI6 UNP 215 Q ATOM 1721 C C . GLN A 1 215 ? 15.432 -4.726 -17.721 1.0 91.63 ? 215 GLN A C 1 Q76EI6 UNP 215 Q ATOM 1722 C CB . GLN A 1 215 ? 17.288 -6.377 -18.171 1.0 91.63 ? 215 GLN A CB 1 Q76EI6 UNP 215 Q ATOM 1723 O O . GLN A 1 215 ? 14.679 -4.978 -16.780 1.0 91.63 ? 215 GLN A O 1 Q76EI6 UNP 215 Q ATOM 1724 C CG . GLN A 1 215 ? 17.183 -7.111 -16.821 1.0 91.63 ? 215 GLN A CG 1 Q76EI6 UNP 215 Q ATOM 1725 C CD . GLN A 1 215 ? 18.539 -7.541 -16.274 1.0 91.63 ? 215 GLN A CD 1 Q76EI6 UNP 215 Q ATOM 1726 N NE2 . GLN A 1 215 ? 18.620 -8.598 -15.500 1.0 91.63 ? 215 GLN A NE2 1 Q76EI6 UNP 215 Q ATOM 1727 O OE1 . GLN A 1 215 ? 19.548 -6.894 -16.444 1.0 91.63 ? 215 GLN A OE1 1 Q76EI6 UNP 215 Q ATOM 1728 N N . ARG A 1 216 ? 15.846 -3.475 -17.970 1.0 91.77 ? 216 ARG A N 1 Q76EI6 UNP 216 R ATOM 1729 C CA . ARG A 1 216 ? 15.390 -2.316 -17.187 1.0 91.77 ? 216 ARG A CA 1 Q76EI6 UNP 216 R ATOM 1730 C C . ARG A 1 216 ? 13.937 -1.978 -17.508 1.0 91.77 ? 216 ARG A C 1 Q76EI6 UNP 216 R ATOM 1731 C CB . ARG A 1 216 ? 16.292 -1.095 -17.412 1.0 91.77 ? 216 ARG A CB 1 Q76EI6 UNP 216 R ATOM 1732 O O . ARG A 1 216 ? 13.182 -1.734 -16.572 1.0 91.77 ? 216 ARG A O 1 Q76EI6 UNP 216 R ATOM 1733 C CG . ARG A 1 216 ? 17.693 -1.252 -16.805 1.0 91.77 ? 216 ARG A CG 1 Q76EI6 UNP 216 R ATOM 1734 C CD . ARG A 1 216 ? 18.464 0.067 -16.951 1.0 91.77 ? 216 ARG A CD 1 Q76EI6 UNP 216 R ATOM 1735 N NE . ARG A 1 216 ? 19.853 -0.038 -16.458 1.0 91.77 ? 216 ARG A NE 1 Q76EI6 UNP 216 R ATOM 1736 N NH1 . ARG A 1 216 ? 20.253 2.219 -16.219 1.0 91.77 ? 216 ARG A NH1 1 Q76EI6 UNP 216 R ATOM 1737 N NH2 . ARG A 1 216 ? 21.888 0.765 -15.806 1.0 91.77 ? 216 ARG A NH2 1 Q76EI6 UNP 216 R ATOM 1738 C CZ . ARG A 1 216 ? 20.652 0.978 -16.161 1.0 91.77 ? 216 ARG A CZ 1 Q76EI6 UNP 216 R ATOM 1739 N N . ARG A 1 217 ? 13.535 -2.050 -18.785 1.0 94.74 ? 217 ARG A N 1 Q76EI6 UNP 217 R ATOM 1740 C CA . ARG A 1 217 ? 12.131 -1.887 -19.205 1.0 94.74 ? 217 ARG A CA 1 Q76EI6 UNP 217 R ATOM 1741 C C . ARG A 1 217 ? 11.223 -2.911 -18.527 1.0 94.74 ? 217 ARG A C 1 Q76EI6 UNP 217 R ATOM 1742 C CB . ARG A 1 217 ? 11.992 -1.985 -20.734 1.0 94.74 ? 217 ARG A CB 1 Q76EI6 UNP 217 R ATOM 1743 O O . ARG A 1 217 ? 10.261 -2.531 -17.870 1.0 94.74 ? 217 ARG A O 1 Q76EI6 UNP 217 R ATOM 1744 C CG . ARG A 1 217 ? 12.707 -0.848 -21.472 1.0 94.74 ? 217 ARG A CG 1 Q76EI6 UNP 217 R ATOM 1745 C CD . ARG A 1 217 ? 12.369 -0.867 -22.965 1.0 94.74 ? 217 ARG A CD 1 Q76EI6 UNP 217 R ATOM 1746 N NE . ARG A 1 217 ? 12.987 0.260 -23.681 1.0 94.74 ? 217 ARG A NE 1 Q76EI6 UNP 217 R ATOM 1747 N NH1 . ARG A 1 217 ? 12.449 -0.410 -25.814 1.0 94.74 ? 217 ARG A NH1 1 Q76EI6 UNP 217 R ATOM 1748 N NH2 . ARG A 1 217 ? 13.639 1.435 -25.525 1.0 94.74 ? 217 ARG A NH2 1 Q76EI6 UNP 217 R ATOM 1749 C CZ . ARG A 1 217 ? 13.026 0.423 -24.993 1.0 94.74 ? 217 ARG A CZ 1 Q76EI6 UNP 217 R ATOM 1750 N N . ARG A 1 218 ? 11.589 -4.198 -18.576 1.0 94.56 ? 218 ARG A N 1 Q76EI6 UNP 218 R ATOM 1751 C CA . ARG A 1 218 ? 10.833 -5.278 -17.917 1.0 94.56 ? 218 ARG A CA 1 Q76EI6 UNP 218 R ATOM 1752 C C . ARG A 1 218 ? 10.700 -5.059 -16.411 1.0 94.56 ? 218 ARG A C 1 Q76EI6 UNP 218 R ATOM 1753 C CB . ARG A 1 218 ? 11.482 -6.635 -18.239 1.0 94.56 ? 218 ARG A CB 1 Q76EI6 UNP 218 R ATOM 1754 O O . ARG A 1 218 ? 9.640 -5.310 -15.856 1.0 94.56 ? 218 ARG A O 1 Q76EI6 UNP 218 R ATOM 1755 C CG . ARG A 1 218 ? 10.634 -7.811 -17.725 1.0 94.56 ? 218 ARG A CG 1 Q76EI6 UNP 218 R ATOM 1756 C CD . ARG A 1 218 ? 11.253 -9.157 -18.120 1.0 94.56 ? 218 ARG A CD 1 Q76EI6 UNP 218 R ATOM 1757 N NE . ARG A 1 218 ? 10.447 -10.289 -17.622 1.0 94.56 ? 218 ARG A NE 1 Q76EI6 UNP 218 R ATOM 1758 N NH1 . ARG A 1 218 ? 11.868 -11.994 -18.228 1.0 94.56 ? 218 ARG A NH1 1 Q76EI6 UNP 218 R ATOM 1759 N NH2 . ARG A 1 218 ? 9.938 -12.476 -17.227 1.0 94.56 ? 218 ARG A NH2 1 Q76EI6 UNP 218 R ATOM 1760 C CZ . ARG A 1 218 ? 10.755 -11.575 -17.692 1.0 94.56 ? 218 ARG A CZ 1 Q76EI6 UNP 218 R ATOM 1761 N N . ARG A 1 219 ? 11.752 -4.572 -15.743 1.0 93.58 ? 219 ARG A N 1 Q76EI6 UNP 219 R ATOM 1762 C CA . ARG A 1 219 ? 11.689 -4.236 -14.310 1.0 93.58 ? 219 ARG A CA 1 Q76EI6 UNP 219 R ATOM 1763 C C . ARG A 1 219 ? 10.786 -3.045 -14.025 1.0 93.58 ? 219 ARG A C 1 Q76EI6 UNP 219 R ATOM 1764 C CB . ARG A 1 219 ? 13.083 -3.954 -13.749 1.0 93.58 ? 219 ARG A CB 1 Q76EI6 UNP 219 R ATOM 1765 O O . ARG A 1 219 ? 10.076 -3.084 -13.034 1.0 93.58 ? 219 ARG A O 1 Q76EI6 UNP 219 R ATOM 1766 C CG . ARG A 1 219 ? 13.889 -5.238 -13.551 1.0 93.58 ? 219 ARG A CG 1 Q76EI6 UNP 219 R ATOM 1767 C CD . ARG A 1 219 ? 15.280 -4.857 -13.046 1.0 93.58 ? 219 ARG A CD 1 Q76EI6 UNP 219 R ATOM 1768 N NE . ARG A 1 219 ? 16.137 -6.044 -12.885 1.0 93.58 ? 219 ARG A NE 1 Q76EI6 UNP 219 R ATOM 1769 N NH1 . ARG A 1 219 ? 18.151 -4.951 -12.915 1.0 93.58 ? 219 ARG A NH1 1 Q76EI6 UNP 219 R ATOM 1770 N NH2 . ARG A 1 219 ? 18.108 -7.178 -12.874 1.0 93.58 ? 219 ARG A NH2 1 Q76EI6 UNP 219 R ATOM 1771 C CZ . ARG A 1 219 ? 17.455 -6.054 -12.886 1.0 93.58 ? 219 ARG A CZ 1 Q76EI6 UNP 219 R ATOM 1772 N N . ALA A 1 220 ? 10.816 -2.014 -14.866 1.0 95.20 ? 220 ALA A N 1 Q76EI6 UNP 220 A ATOM 1773 C CA . ALA A 1 220 ? 9.946 -0.856 -14.707 1.0 95.20 ? 220 ALA A CA 1 Q76EI6 UNP 220 A ATOM 1774 C C . ALA A 1 220 ? 8.468 -1.250 -14.831 1.0 95.20 ? 220 ALA A C 1 Q76EI6 UNP 220 A ATOM 1775 C CB . ALA A 1 220 ? 10.344 0.210 -15.734 1.0 95.20 ? 220 ALA A CB 1 Q76EI6 UNP 220 A ATOM 1776 O O . ALA A 1 220 ? 7.673 -0.917 -13.957 1.0 95.20 ? 220 ALA A O 1 Q76EI6 UNP 220 A ATOM 1777 N N . VAL A 1 221 ? 8.133 -2.029 -15.865 1.0 96.51 ? 221 VAL A N 1 Q76EI6 UNP 221 V ATOM 1778 C CA . VAL A 1 221 ? 6.779 -2.563 -16.072 1.0 96.51 ? 221 VAL A CA 1 Q76EI6 UNP 221 V ATOM 1779 C C . VAL A 1 221 ? 6.381 -3.503 -14.935 1.0 96.51 ? 221 VAL A C 1 Q76EI6 UNP 221 V ATOM 1780 C CB . VAL A 1 221 ? 6.672 -3.269 -17.437 1.0 96.51 ? 221 VAL A CB 1 Q76EI6 UNP 221 V ATOM 1781 O O . VAL A 1 221 ? 5.317 -3.330 -14.357 1.0 96.51 ? 221 VAL A O 1 Q76EI6 UNP 221 V ATOM 1782 C CG1 . VAL A 1 221 ? 5.298 -3.915 -17.646 1.0 96.51 ? 221 VAL A CG1 1 Q76EI6 UNP 221 V ATOM 1783 C CG2 . VAL A 1 221 ? 6.894 -2.279 -18.589 1.0 96.51 ? 221 VAL A CG2 1 Q76EI6 UNP 221 V ATOM 1784 N N . GLY A 1 222 ? 7.242 -4.454 -14.559 1.0 95.43 ? 222 GLY A N 1 Q76EI6 UNP 222 G ATOM 1785 C CA . GLY A 1 222 ? 6.966 -5.384 -13.460 1.0 95.43 ? 222 GLY A CA 1 Q76EI6 UNP 222 G ATOM 1786 C C . GLY A 1 222 ? 6.739 -4.674 -12.126 1.0 95.43 ? 222 GLY A C 1 Q76EI6 UNP 222 G ATOM 1787 O O . GLY A 1 222 ? 5.808 -5.017 -11.408 1.0 95.43 ? 222 GLY A O 1 Q76EI6 UNP 222 G ATOM 1788 N N . LEU A 1 223 ? 7.530 -3.637 -11.829 1.0 95.47 ? 223 LEU A N 1 Q76EI6 UNP 223 L ATOM 1789 C CA . LEU A 1 223 ? 7.342 -2.809 -10.641 1.0 95.47 ? 223 LEU A CA 1 Q76EI6 UNP 223 L ATOM 1790 C C . LEU A 1 223 ? 5.977 -2.109 -10.656 1.0 95.47 ? 223 LEU A C 1 Q76EI6 UNP 223 L ATOM 1791 C CB . LEU A 1 223 ? 8.504 -1.800 -10.542 1.0 95.47 ? 223 LEU A CB 1 Q76EI6 UNP 223 L ATOM 1792 O O . LEU A 1 223 ? 5.271 -2.164 -9.659 1.0 95.47 ? 223 LEU A O 1 Q76EI6 UNP 223 L ATOM 1793 C CG . LEU A 1 223 ? 8.463 -0.928 -9.279 1.0 95.47 ? 223 LEU A CG 1 Q76EI6 UNP 223 L ATOM 1794 C CD1 . LEU A 1 223 ? 8.656 -1.750 -8.011 1.0 95.47 ? 223 LEU A CD1 1 Q76EI6 UNP 223 L ATOM 1795 C CD2 . LEU A 1 223 ? 9.576 0.122 -9.317 1.0 95.47 ? 223 LEU A CD2 1 Q76EI6 UNP 223 L ATOM 1796 N N . ALA A 1 224 ? 5.597 -1.490 -11.778 1.0 97.04 ? 224 ALA A N 1 Q76EI6 UNP 224 A ATOM 1797 C CA . ALA A 1 224 ? 4.300 -0.830 -11.914 1.0 97.04 ? 224 ALA A CA 1 Q76EI6 UNP 224 A ATOM 1798 C C . ALA A 1 224 ? 3.133 -1.813 -11.756 1.0 97.04 ? 224 ALA A C 1 Q76EI6 UNP 224 A ATOM 1799 C CB . ALA A 1 224 ? 4.251 -0.132 -13.277 1.0 97.04 ? 224 ALA A CB 1 Q76EI6 UNP 224 A ATOM 1800 O O . ALA A 1 224 ? 2.210 -1.553 -10.993 1.0 97.04 ? 224 ALA A O 1 Q76EI6 UNP 224 A ATOM 1801 N N . VAL A 1 225 ? 3.192 -2.959 -12.440 1.0 96.65 ? 225 VAL A N 1 Q76EI6 UNP 225 V ATOM 1802 C CA . VAL A 1 225 ? 2.140 -3.983 -12.389 1.0 96.65 ? 225 VAL A CA 1 Q76EI6 UNP 225 V ATOM 1803 C C . VAL A 1 225 ? 1.971 -4.526 -10.974 1.0 96.65 ? 225 VAL A C 1 Q76EI6 UNP 225 V ATOM 1804 C CB . VAL A 1 225 ? 2.429 -5.115 -13.392 1.0 96.65 ? 225 VAL A CB 1 Q76EI6 UNP 225 V ATOM 1805 O O . VAL A 1 225 ? 0.847 -4.572 -10.488 1.0 96.65 ? 225 VAL A O 1 Q76EI6 UNP 225 V ATOM 1806 C CG1 . VAL A 1 225 ? 1.496 -6.321 -13.217 1.0 96.65 ? 225 VAL A CG1 1 Q76EI6 UNP 225 V ATOM 1807 C CG2 . VAL A 1 225 ? 2.257 -4.609 -14.831 1.0 96.65 ? 225 VAL A CG2 1 Q76EI6 UNP 225 V ATOM 1808 N N . VAL A 1 226 ? 3.063 -4.888 -10.291 1.0 95.93 ? 226 VAL A N 1 Q76EI6 UNP 226 V ATOM 1809 C CA . VAL A 1 226 ? 2.990 -5.411 -8.917 1.0 95.93 ? 226 VAL A CA 1 Q76EI6 UNP 226 V ATOM 1810 C C . VAL A 1 226 ? 2.384 -4.375 -7.973 1.0 95.93 ? 226 VAL A C 1 Q76EI6 UNP 226 V ATOM 1811 C CB . VAL A 1 226 ? 4.366 -5.893 -8.423 1.0 95.93 ? 226 VAL A CB 1 Q76EI6 UNP 226 V ATOM 1812 O O . VAL A 1 226 ? 1.451 -4.709 -7.249 1.0 95.93 ? 226 VAL A O 1 Q76EI6 UNP 226 V ATOM 1813 C CG1 . VAL A 1 226 ? 4.379 -6.227 -6.926 1.0 95.93 ? 226 VAL A CG1 1 Q76EI6 UNP 226 V ATOM 1814 C CG2 . VAL A 1 226 ? 4.779 -7.172 -9.166 1.0 95.93 ? 226 VAL A CG2 1 Q76EI6 UNP 226 V ATOM 1815 N N . THR A 1 227 ? 2.839 -3.118 -8.011 1.0 96.42 ? 227 THR A N 1 Q76EI6 UNP 227 T ATOM 1816 C CA . THR A 1 227 ? 2.286 -2.083 -7.125 1.0 96.42 ? 227 THR A CA 1 Q76EI6 UNP 227 T ATOM 1817 C C . THR A 1 227 ? 0.812 -1.804 -7.412 1.0 96.42 ? 227 THR A C 1 Q76EI6 UNP 227 T ATOM 1818 C CB . THR A 1 227 ? 3.052 -0.758 -7.228 1.0 96.42 ? 227 THR A CB 1 Q76EI6 UNP 227 T ATOM 1819 O O . THR A 1 227 ? 0.020 -1.677 -6.483 1.0 96.42 ? 227 THR A O 1 Q76EI6 UNP 227 T ATOM 1820 C CG2 . THR A 1 227 ? 2.644 0.188 -6.097 1.0 96.42 ? 227 THR A CG2 1 Q76EI6 UNP 227 T ATOM 1821 O OG1 . THR A 1 227 ? 4.440 -0.942 -7.127 1.0 96.42 ? 227 THR A OG1 1 Q76EI6 UNP 227 T ATOM 1822 N N . LEU A 1 228 ? 0.413 -1.718 -8.684 1.0 97.18 ? 228 LEU A N 1 Q76EI6 UNP 228 L ATOM 1823 C CA . LEU A 1 228 ? -0.978 -1.439 -9.048 1.0 97.18 ? 228 LEU A CA 1 Q76EI6 UNP 228 L ATOM 1824 C C . LEU A 1 228 ? -1.906 -2.607 -8.701 1.0 97.18 ? 228 LEU A C 1 Q76EI6 UNP 228 L ATOM 1825 C CB . LEU A 1 228 ? -1.064 -1.077 -10.539 1.0 97.18 ? 228 LEU A CB 1 Q76EI6 UNP 228 L ATOM 1826 O O . LEU A 1 228 ? -2.985 -2.380 -8.162 1.0 97.18 ? 228 LEU A O 1 Q76EI6 UNP 228 L ATOM 1827 C CG . LEU A 1 228 ? -0.417 0.273 -10.899 1.0 97.18 ? 228 LEU A CG 1 Q76EI6 UNP 228 L ATOM 1828 C CD1 . LEU A 1 228 ? -0.435 0.456 -12.418 1.0 97.18 ? 228 LEU A CD1 1 Q76EI6 UNP 228 L ATOM 1829 C CD2 . LEU A 1 228 ? -1.146 1.453 -10.259 1.0 97.18 ? 228 LEU A CD2 1 Q76EI6 UNP 228 L ATOM 1830 N N . LEU A 1 229 ? -1.479 -3.851 -8.936 1.0 95.77 ? 229 LEU A N 1 Q76EI6 UNP 229 L ATOM 1831 C CA . LEU A 1 229 ? -2.231 -5.029 -8.499 1.0 95.77 ? 229 LEU A CA 1 Q76EI6 UNP 229 L ATOM 1832 C C . LEU A 1 229 ? -2.367 -5.080 -6.980 1.0 95.77 ? 229 LEU A C 1 Q76EI6 UNP 229 L ATOM 1833 C CB . LEU A 1 229 ? -1.558 -6.313 -9.005 1.0 95.77 ? 229 LEU A CB 1 Q76EI6 UNP 229 L ATOM 1834 O O . LEU A 1 229 ? -3.421 -5.457 -6.489 1.0 95.77 ? 229 LEU A O 1 Q76EI6 UNP 229 L ATOM 1835 C CG . LEU A 1 229 ? -1.742 -6.583 -10.507 1.0 95.77 ? 229 LEU A CG 1 Q76EI6 UNP 229 L ATOM 1836 C CD1 . LEU A 1 229 ? -0.961 -7.844 -10.877 1.0 95.77 ? 229 LEU A CD1 1 Q76EI6 UNP 229 L ATOM 1837 C CD2 . LEU A 1 229 ? -3.209 -6.799 -10.887 1.0 95.77 ? 229 LEU A CD2 1 Q76EI6 UNP 229 L ATOM 1838 N N . ASN A 1 230 ? -1.349 -4.654 -6.238 1.0 95.45 ? 230 ASN A N 1 Q76EI6 UNP 230 N ATOM 1839 C CA . ASN A 1 230 ? -1.414 -4.577 -4.785 1.0 95.45 ? 230 ASN A CA 1 Q76EI6 UNP 230 N ATOM 1840 C C . ASN A 1 230 ? -2.491 -3.581 -4.308 1.0 95.45 ? 230 ASN A C 1 Q76EI6 UNP 230 N ATOM 1841 C CB . ASN A 1 230 ? -0.005 -4.221 -4.306 1.0 95.45 ? 230 ASN A CB 1 Q76EI6 UNP 230 N ATOM 1842 O O . ASN A 1 230 ? -3.324 -3.916 -3.467 1.0 95.45 ? 230 ASN A O 1 Q76EI6 UNP 230 N ATOM 1843 C CG . ASN A 1 230 ? 0.155 -4.390 -2.823 1.0 95.45 ? 230 ASN A CG 1 Q76EI6 UNP 230 N ATOM 1844 N ND2 . ASN A 1 230 ? 0.960 -3.546 -2.245 1.0 95.45 ? 230 ASN A ND2 1 Q76EI6 UNP 230 N ATOM 1845 O OD1 . ASN A 1 230 ? -0.399 -5.288 -2.214 1.0 95.45 ? 230 ASN A OD1 1 Q76EI6 UNP 230 N ATOM 1846 N N . PHE A 1 231 ? -2.571 -2.394 -4.923 1.0 97.28 ? 231 PHE A N 1 Q76EI6 UNP 231 F ATOM 1847 C CA . PHE A 1 231 ? -3.673 -1.457 -4.670 1.0 97.28 ? 231 PHE A CA 1 Q76EI6 UNP 231 F ATOM 1848 C C . PHE A 1 231 ? -5.044 -2.045 -5.009 1.0 97.28 ? 231 PHE A C 1 Q76EI6 UNP 231 F ATOM 1849 C CB . PHE A 1 231 ? -3.452 -0.135 -5.419 1.0 97.28 ? 231 PHE A CB 1 Q76EI6 UNP 231 F ATOM 1850 O O . PHE A 1 231 ? -5.978 -1.877 -4.231 1.0 97.28 ? 231 PHE A O 1 Q76EI6 UNP 231 F ATOM 1851 C CG . PHE A 1 231 ? -2.624 0.869 -4.643 1.0 97.28 ? 231 PHE A CG 1 Q76EI6 UNP 231 F ATOM 1852 C CD1 . PHE A 1 231 ? -3.224 1.615 -3.612 1.0 97.28 ? 231 PHE A CD1 1 Q76EI6 UNP 231 F ATOM 1853 C CD2 . PHE A 1 231 ? -1.267 1.071 -4.946 1.0 97.28 ? 231 PHE A CD2 1 Q76EI6 UNP 231 F ATOM 1854 C CE1 . PHE A 1 231 ? -2.474 2.556 -2.888 1.0 97.28 ? 231 PHE A CE1 1 Q76EI6 UNP 231 F ATOM 1855 C CE2 . PHE A 1 231 ? -0.513 2.007 -4.216 1.0 97.28 ? 231 PHE A CE2 1 Q76EI6 UNP 231 F ATOM 1856 C CZ . PHE A 1 231 ? -1.116 2.752 -3.190 1.0 97.28 ? 231 PHE A CZ 1 Q76EI6 UNP 231 F ATOM 1857 N N . LEU A 1 232 ? -5.174 -2.742 -6.136 1.0 96.61 ? 232 LEU A N 1 Q76EI6 UNP 232 L ATOM 1858 C CA . LEU A 1 232 ? -6.461 -3.270 -6.592 1.0 96.61 ? 232 LEU A CA 1 Q76EI6 UNP 232 L ATOM 1859 C C . LEU A 1 232 ? -6.925 -4.504 -5.808 1.0 96.61 ? 232 LEU A C 1 Q76EI6 UNP 232 L ATOM 1860 C CB . LEU A 1 232 ? -6.370 -3.583 -8.093 1.0 96.61 ? 232 LEU A CB 1 Q76EI6 UNP 232 L ATOM 1861 O O . LEU A 1 232 ? -8.106 -4.606 -5.495 1.0 96.61 ? 232 LEU A O 1 Q76EI6 UNP 232 L ATOM 1862 C CG . LEU A 1 232 ? -6.201 -2.346 -8.995 1.0 96.61 ? 232 LEU A CG 1 Q76EI6 UNP 232 L ATOM 1863 C CD1 . LEU A 1 232 ? -5.978 -2.807 -10.436 1.0 96.61 ? 232 LEU A CD1 1 Q76EI6 UNP 232 L ATOM 1864 C CD2 . LEU A 1 232 ? -7.418 -1.420 -8.959 1.0 96.61 ? 232 LEU A CD2 1 Q76EI6 UNP 232 L ATOM 1865 N N . VAL A 1 233 ? -6.018 -5.433 -5.504 1.0 96.12 ? 233 VAL A N 1 Q76EI6 UNP 233 V ATOM 1866 C CA . VAL A 1 233 ? -6.336 -6.750 -4.932 1.0 96.12 ? 233 VAL A CA 1 Q76EI6 UNP 233 V ATOM 1867 C C . VAL A 1 233 ? -6.197 -6.757 -3.416 1.0 96.12 ? 233 VAL A C 1 Q76EI6 UNP 233 V ATOM 1868 C CB . VAL A 1 233 ? -5.472 -7.860 -5.567 1.0 96.12 ? 233 VAL A CB 1 Q76EI6 UNP 233 V ATOM 1869 O O . VAL A 1 233 ? -7.074 -7.289 -2.747 1.0 96.12 ? 233 VAL A O 1 Q76EI6 UNP 233 V ATOM 1870 C CG1 . VAL A 1 233 ? -5.754 -9.242 -4.961 1.0 96.12 ? 233 VAL A CG1 1 Q76EI6 UNP 233 V ATOM 1871 C CG2 . VAL A 1 233 ? -5.726 -7.956 -7.079 1.0 96.12 ? 233 VAL A CG2 1 Q76EI6 UNP 233 V ATOM 1872 N N . CYS A 1 234 ? -5.138 -6.164 -2.859 1.0 96.93 ? 234 CYS A N 1 Q76EI6 UNP 234 C ATOM 1873 C CA . CYS A 1 234 ? -4.908 -6.199 -1.415 1.0 96.93 ? 234 CYS A CA 1 Q76EI6 UNP 234 C ATOM 1874 C C . CYS A 1 234 ? -5.695 -5.092 -0.710 1.0 96.93 ? 234 CYS A C 1 Q76EI6 UNP 234 C ATOM 1875 C CB . CYS A 1 234 ? -3.405 -6.125 -1.109 1.0 96.93 ? 234 CYS A CB 1 Q76EI6 UNP 234 C ATOM 1876 O O . CYS A 1 234 ? -6.476 -5.346 0.206 1.0 96.93 ? 234 CYS A O 1 Q76EI6 UNP 234 C ATOM 1877 S SG . CYS A 1 234 ? -2.528 -7.471 -1.947 1.0 96.93 ? 234 CYS A SG 1 Q76EI6 UNP 234 C ATOM 1878 N N . PHE A 1 235 ? -5.532 -3.846 -1.153 1.0 98.03 ? 235 PHE A N 1 Q76EI6 UNP 235 F ATOM 1879 C CA . PHE A 1 235 ? -6.151 -2.698 -0.481 1.0 98.03 ? 235 PHE A CA 1 Q76EI6 UNP 235 F ATOM 1880 C C . PHE A 1 235 ? -7.559 -2.379 -0.995 1.0 98.03 ? 235 PHE A C 1 Q76EI6 UNP 235 F ATOM 1881 C CB . PHE A 1 235 ? -5.211 -1.497 -0.599 1.0 98.03 ? 235 PHE A CB 1 Q76EI6 UNP 235 F ATOM 1882 O O . PHE A 1 235 ? -8.396 -1.895 -0.232 1.0 98.03 ? 235 PHE A O 1 Q76EI6 UNP 235 F ATOM 1883 C CG . PHE A 1 235 ? -3.811 -1.741 -0.070 1.0 98.03 ? 235 PHE A CG 1 Q76EI6 UNP 235 F ATOM 1884 C CD1 . PHE A 1 235 ? -3.616 -2.333 1.194 1.0 98.03 ? 235 PHE A CD1 1 Q76EI6 UNP 235 F ATOM 1885 C CD2 . PHE A 1 235 ? -2.695 -1.377 -0.844 1.0 98.03 ? 235 PHE A CD2 1 Q76EI6 UNP 235 F ATOM 1886 C CE1 . PHE A 1 235 ? -2.316 -2.532 1.687 1.0 98.03 ? 235 PHE A CE1 1 Q76EI6 UNP 235 F ATOM 1887 C CE2 . PHE A 1 235 ? -1.400 -1.592 -0.357 1.0 98.03 ? 235 PHE A CE2 1 Q76EI6 UNP 235 F ATOM 1888 C CZ . PHE A 1 235 ? -1.210 -2.139 0.919 1.0 98.03 ? 235 PHE A CZ 1 Q76EI6 UNP 235 F ATOM 1889 N N . GLY A 1 236 ? -7.834 -2.665 -2.268 1.0 97.83 ? 236 GLY A N 1 Q76EI6 UNP 236 G ATOM 1890 C CA . GLY A 1 236 ? -9.086 -2.340 -2.946 1.0 97.83 ? 236 GLY A CA 1 Q76EI6 UNP 236 G ATOM 1891 C C . GLY A 1 236 ? -10.326 -2.876 -2.233 1.0 97.83 ? 236 GLY A C 1 Q76EI6 UNP 236 G ATOM 1892 O O . GLY A 1 236 ? -11.166 -2.063 -1.847 1.0 97.83 ? 236 GLY A O 1 Q76EI6 UNP 236 G ATOM 1893 N N . PRO A 1 237 ? -10.452 -4.196 -1.984 1.0 97.93 ? 237 PRO A N 1 Q76EI6 UNP 237 P ATOM 1894 C CA . PRO A 1 237 ? -11.643 -4.766 -1.360 1.0 97.93 ? 237 PRO A CA 1 Q76EI6 UNP 237 P ATOM 1895 C C . PRO A 1 237 ? -11.949 -4.131 -0.002 1.0 97.93 ? 237 PRO A C 1 Q76EI6 UNP 237 P ATOM 1896 C CB . PRO A 1 237 ? -11.367 -6.271 -1.245 1.0 97.93 ? 237 PRO A CB 1 Q76EI6 UNP 237 P ATOM 1897 O O . PRO A 1 237 ? -13.081 -3.717 0.252 1.0 97.93 ? 237 PRO A O 1 Q76EI6 UNP 237 P ATOM 1898 C CG . PRO A 1 237 ? -10.383 -6.535 -2.382 1.0 97.93 ? 237 PRO A CG 1 Q76EI6 UNP 237 P ATOM 1899 C CD . PRO A 1 237 ? -9.544 -5.261 -2.389 1.0 97.93 ? 237 PRO A CD 1 Q76EI6 UNP 237 P ATOM 1900 N N . TYR A 1 238 ? -10.934 -3.985 0.858 1.0 97.83 ? 238 TYR A N 1 Q76EI6 UNP 238 Y ATOM 1901 C CA . TYR A 1 238 ? -11.120 -3.400 2.185 1.0 97.83 ? 238 TYR A CA 1 Q76EI6 UNP 238 Y ATOM 1902 C C . TYR A 1 238 ? -11.645 -1.972 2.078 1.0 97.83 ? 238 TYR A C 1 Q76EI6 UNP 238 Y ATOM 1903 C CB . TYR A 1 238 ? -9.806 -3.449 2.968 1.0 97.83 ? 238 TYR A CB 1 Q76EI6 UNP 238 Y ATOM 1904 O O . TYR A 1 238 ? -12.648 -1.636 2.707 1.0 97.83 ? 238 TYR A O 1 Q76EI6 UNP 238 Y ATOM 1905 C CG . TYR A 1 238 ? -9.867 -2.774 4.326 1.0 97.83 ? 238 TYR A CG 1 Q76EI6 UNP 238 Y ATOM 1906 C CD1 . TYR A 1 238 ? -9.034 -1.673 4.604 1.0 97.83 ? 238 TYR A CD1 1 Q76EI6 UNP 238 Y ATOM 1907 C CD2 . TYR A 1 238 ? -10.752 -3.252 5.313 1.0 97.83 ? 238 TYR A CD2 1 Q76EI6 UNP 238 Y ATOM 1908 C CE1 . TYR A 1 238 ? -9.075 -1.054 5.869 1.0 97.83 ? 238 TYR A CE1 1 Q76EI6 UNP 238 Y ATOM 1909 C CE2 . TYR A 1 238 ? -10.807 -2.626 6.574 1.0 97.83 ? 238 TYR A CE2 1 Q76EI6 UNP 238 Y ATOM 1910 O OH . TYR A 1 238 ? -10.097 -0.875 8.039 1.0 97.83 ? 238 TYR A OH 1 Q76EI6 UNP 238 Y ATOM 1911 C CZ . TYR A 1 238 ? -9.969 -1.527 6.856 1.0 97.83 ? 238 TYR A CZ 1 Q76EI6 UNP 238 Y ATOM 1912 N N . ASN A 1 239 ? -11.050 -1.149 1.218 1.0 98.29 ? 239 ASN A N 1 Q76EI6 UNP 239 N ATOM 1913 C CA . ASN A 1 239 ? -11.480 0.231 1.016 1.0 98.29 ? 239 ASN A CA 1 Q76EI6 UNP 239 N ATOM 1914 C C . ASN A 1 239 ? -12.870 0.325 0.371 1.0 98.29 ? 239 ASN A C 1 Q76EI6 UNP 239 N ATOM 1915 C CB . ASN A 1 239 ? -10.387 0.959 0.235 1.0 98.29 ? 239 ASN A CB 1 Q76EI6 UNP 239 N ATOM 1916 O O . ASN A 1 239 ? -13.698 1.114 0.822 1.0 98.29 ? 239 ASN A O 1 Q76EI6 UNP 239 N ATOM 1917 C CG . ASN A 1 239 ? -9.245 1.280 1.174 1.0 98.29 ? 239 ASN A CG 1 Q76EI6 UNP 239 N ATOM 1918 N ND2 . ASN A 1 239 ? -8.184 0.514 1.184 1.0 98.29 ? 239 ASN A ND2 1 Q76EI6 UNP 239 N ATOM 1919 O OD1 . ASN A 1 239 ? -9.328 2.205 1.955 1.0 98.29 ? 239 ASN A OD1 1 Q76EI6 UNP 239 N ATOM 1920 N N . MET A 1 240 ? -13.200 -0.550 -0.581 1.0 98.06 ? 240 MET A N 1 Q76EI6 UNP 240 M ATOM 1921 C CA . MET A 1 240 ? -14.550 -0.615 -1.152 1.0 98.06 ? 240 MET A CA 1 Q76EI6 UNP 240 M ATOM 1922 C C . MET A 1 240 ? -15.596 -0.969 -0.092 1.0 98.06 ? 240 MET A C 1 Q76EI6 UNP 240 M ATOM 1923 C CB . MET A 1 240 ? -14.614 -1.619 -2.314 1.0 98.06 ? 240 MET A CB 1 Q76EI6 UNP 240 M ATOM 1924 O O . MET A 1 240 ? -16.712 -0.452 -0.135 1.0 98.06 ? 240 MET A O 1 Q76EI6 UNP 240 M ATOM 1925 C CG . MET A 1 240 ? -13.845 -1.191 -3.571 1.0 98.06 ? 240 MET A CG 1 Q76EI6 UNP 240 M ATOM 1926 S SD . MET A 1 240 ? -14.157 0.500 -4.152 1.0 98.06 ? 240 MET A SD 1 Q76EI6 UNP 240 M ATOM 1927 C CE . MET A 1 240 ? -12.787 1.376 -3.346 1.0 98.06 ? 240 MET A CE 1 Q76EI6 UNP 240 M ATOM 1928 N N . SER A 1 241 ? -15.234 -1.771 0.915 1.0 97.57 ? 241 SER A N 1 Q76EI6 UNP 241 S ATOM 1929 C CA . SER A 1 241 ? -16.147 -2.064 2.021 1.0 97.57 ? 241 SER A CA 1 Q76EI6 UNP 241 S ATOM 1930 C C . SER A 1 241 ? -16.534 -0.798 2.790 1.0 97.57 ? 241 SER A C 1 Q76EI6 UNP 241 S ATOM 1931 C CB . SER A 1 241 ? -15.576 -3.132 2.967 1.0 97.57 ? 241 SER A CB 1 Q76EI6 UNP 241 S ATOM 1932 O O . SER A 1 241 ? -17.643 -0.730 3.311 1.0 97.57 ? 241 SER A O 1 Q76EI6 UNP 241 S ATOM 1933 O OG . SER A 1 241 ? -14.735 -2.557 3.952 1.0 97.57 ? 241 SER A OG 1 Q76EI6 UNP 241 S ATOM 1934 N N . HIS A 1 242 ? -15.661 0.215 2.878 1.0 97.27 ? 242 HIS A N 1 Q76EI6 UNP 242 H ATOM 1935 C CA . HIS A 1 242 ? -15.960 1.481 3.562 1.0 97.27 ? 242 HIS A CA 1 Q76EI6 UNP 242 H ATOM 1936 C C . HIS A 1 242 ? -17.014 2.265 2.788 1.0 97.27 ? 242 HIS A C 1 Q76EI6 UNP 242 H ATOM 1937 C CB . HIS A 1 242 ? -14.702 2.343 3.750 1.0 97.27 ? 242 HIS A CB 1 Q76EI6 UNP 242 H ATOM 1938 O O . HIS A 1 242 ? -17.993 2.711 3.382 1.0 97.27 ? 242 HIS A O 1 Q76EI6 UNP 242 H ATOM 1939 C CG . HIS A 1 242 ? -13.650 1.705 4.615 1.0 97.27 ? 242 HIS A CG 1 Q76EI6 UNP 242 H ATOM 1940 C CD2 . HIS A 1 242 ? -13.109 2.173 5.781 1.0 97.27 ? 242 HIS A CD2 1 Q76EI6 UNP 242 H ATOM 1941 N ND1 . HIS A 1 242 ? -12.986 0.547 4.336 1.0 97.27 ? 242 HIS A ND1 1 Q76EI6 UNP 242 H ATOM 1942 C CE1 . HIS A 1 242 ? -12.114 0.312 5.314 1.0 97.27 ? 242 HIS A CE1 1 Q76EI6 UNP 242 H ATOM 1943 N NE2 . HIS A 1 242 ? -12.170 1.262 6.255 1.0 97.27 ? 242 HIS A NE2 1 Q76EI6 UNP 242 H ATOM 1944 N N . LEU A 1 243 ? -16.856 2.352 1.464 1.0 97.08 ? 243 LEU A N 1 Q76EI6 UNP 243 L ATOM 1945 C CA . LEU A 1 243 ? -17.818 3.007 0.581 1.0 97.08 ? 243 LEU A CA 1 Q76EI6 UNP 243 L ATOM 1946 C C . LEU A 1 243 ? -19.196 2.332 0.650 1.0 97.08 ? 243 LEU A C 1 Q76EI6 UNP 243 L ATOM 1947 C CB . LEU A 1 243 ? -17.240 3.000 -0.846 1.0 97.08 ? 243 LEU A CB 1 Q76EI6 UNP 243 L ATOM 1948 O O . LEU A 1 243 ? -20.205 2.998 0.876 1.0 97.08 ? 243 LEU A O 1 Q76EI6 UNP 243 L ATOM 1949 C CG . LEU A 1 243 ? -18.128 3.709 -1.883 1.0 97.08 ? 243 LEU A CG 1 Q76EI6 UNP 243 L ATOM 1950 C CD1 . LEU A 1 243 ? -18.307 5.194 -1.559 1.0 97.08 ? 243 LEU A CD1 1 Q76EI6 UNP 243 L ATOM 1951 C CD2 . LEU A 1 243 ? -17.490 3.583 -3.266 1.0 97.08 ? 243 LEU A CD2 1 Q76EI6 UNP 243 L ATOM 1952 N N . VAL A 1 244 ? -19.231 1.001 0.526 1.0 97.31 ? 244 VAL A N 1 Q76EI6 UNP 244 V ATOM 1953 C CA . VAL A 1 244 ? -20.475 0.222 0.622 1.0 97.31 ? 244 VAL A CA 1 Q76EI6 UNP 244 V ATOM 1954 C C . VAL A 1 244 ? -21.091 0.349 2.012 1.0 97.31 ? 244 VAL A C 1 Q76EI6 UNP 244 V ATOM 1955 C CB . VAL A 1 244 ? -20.229 -1.255 0.257 1.0 97.31 ? 244 VAL A CB 1 Q76EI6 UNP 244 V ATOM 1956 O O . VAL A 1 244 ? -22.296 0.547 2.132 1.0 97.31 ? 244 VAL A O 1 Q76EI6 UNP 244 V ATOM 1957 C CG1 . VAL A 1 244 ? -21.470 -2.129 0.473 1.0 97.31 ? 244 VAL A CG1 1 Q76EI6 UNP 244 V ATOM 1958 C CG2 . VAL A 1 244 ? -19.840 -1.375 -1.222 1.0 97.31 ? 244 VAL A CG2 1 Q76EI6 UNP 244 V ATOM 1959 N N . GLY A 1 245 ? -20.279 0.285 3.067 1.0 96.26 ? 245 GLY A N 1 Q76EI6 UNP 245 G ATOM 1960 C CA . GLY A 1 245 ? -20.775 0.401 4.434 1.0 96.26 ? 245 GLY A CA 1 Q76EI6 UNP 245 G ATOM 1961 C C . GLY A 1 245 ? -21.350 1.779 4.753 1.0 96.26 ? 245 GLY A C 1 Q76EI6 UNP 245 G ATOM 1962 O O . GLY A 1 245 ? -22.366 1.873 5.436 1.0 96.26 ? 245 GLY A O 1 Q76EI6 UNP 245 G ATOM 1963 N N . PHE A 1 246 ? -20.752 2.846 4.217 1.0 96.57 ? 246 PHE A N 1 Q76EI6 UNP 246 F ATOM 1964 C CA . PHE A 1 246 ? -21.304 4.194 4.323 1.0 96.57 ? 246 PHE A CA 1 Q76EI6 UNP 246 F ATOM 1965 C C . PHE A 1 246 ? -22.654 4.301 3.605 1.0 96.57 ? 246 PHE A C 1 Q76EI6 UNP 246 F ATOM 1966 C CB . PHE A 1 246 ? -20.295 5.205 3.767 1.0 96.57 ? 246 PHE A CB 1 Q76EI6 UNP 246 F ATOM 1967 O O . PHE A 1 246 ? -23.613 4.815 4.178 1.0 96.57 ? 246 PHE A O 1 Q76EI6 UNP 246 F ATOM 1968 C CG . PHE A 1 246 ? -20.770 6.638 3.896 1.0 96.57 ? 246 PHE A CG 1 Q76EI6 UNP 246 F ATOM 1969 C CD1 . PHE A 1 246 ? -21.431 7.272 2.827 1.0 96.57 ? 246 PHE A CD1 1 Q76EI6 UNP 246 F ATOM 1970 C CD2 . PHE A 1 246 ? -20.576 7.329 5.105 1.0 96.57 ? 246 PHE A CD2 1 Q76EI6 UNP 246 F ATOM 1971 C CE1 . PHE A 1 246 ? -21.884 8.597 2.967 1.0 96.57 ? 246 PHE A CE1 1 Q76EI6 UNP 246 F ATOM 1972 C CE2 . PHE A 1 246 ? -21.031 8.650 5.247 1.0 96.57 ? 246 PHE A CE2 1 Q76EI6 UNP 246 F ATOM 1973 C CZ . PHE A 1 246 ? -21.682 9.286 4.176 1.0 96.57 ? 246 PHE A CZ 1 Q76EI6 UNP 246 F ATOM 1974 N N . HIS A 1 247 ? -22.751 3.764 2.385 1.0 96.52 ? 247 HIS A N 1 Q76EI6 UNP 247 H ATOM 1975 C CA . HIS A 1 247 ? -23.987 3.786 1.604 1.0 96.52 ? 247 HIS A CA 1 Q76EI6 UNP 247 H ATOM 1976 C C . HIS A 1 247 ? -25.118 2.979 2.262 1.0 96.52 ? 247 HIS A C 1 Q76EI6 UNP 247 H ATOM 1977 C CB . HIS A 1 247 ? -23.690 3.274 0.190 1.0 96.52 ? 247 HIS A CB 1 Q76EI6 UNP 247 H ATOM 1978 O O . HIS A 1 247 ? -26.239 3.467 2.368 1.0 96.52 ? 247 HIS A O 1 Q76EI6 UNP 247 H ATOM 1979 C CG . HIS A 1 247 ? -24.893 3.346 -0.712 1.0 96.52 ? 247 HIS A CG 1 Q76EI6 UNP 247 H ATOM 1980 C CD2 . HIS A 1 247 ? -25.527 2.297 -1.322 1.0 96.52 ? 247 HIS A CD2 1 Q76EI6 UNP 247 H ATOM 1981 N ND1 . HIS A 1 247 ? -25.592 4.487 -1.040 1.0 96.52 ? 247 HIS A ND1 1 Q76EI6 UNP 247 H ATOM 1982 C CE1 . HIS A 1 247 ? -26.618 4.133 -1.831 1.0 96.52 ? 247 HIS A CE1 1 Q76EI6 UNP 247 H ATOM 1983 N NE2 . HIS A 1 247 ? -26.612 2.809 -2.039 1.0 96.52 ? 247 HIS A NE2 1 Q76EI6 UNP 247 H ATOM 1984 N N . LEU A 1 248 ? -24.816 1.772 2.749 1.0 95.36 ? 248 LEU A N 1 Q76EI6 UNP 248 L ATOM 1985 C CA . LEU A 1 248 ? -25.788 0.882 3.391 1.0 95.36 ? 248 LEU A CA 1 Q76EI6 UNP 248 L ATOM 1986 C C . LEU A 1 248 ? -26.032 1.198 4.874 1.0 95.36 ? 248 LEU A C 1 Q76EI6 UNP 248 L ATOM 1987 C CB . LEU A 1 248 ? -25.338 -0.581 3.219 1.0 95.36 ? 248 LEU A CB 1 Q76EI6 UNP 248 L ATOM 1988 O O . LEU A 1 248 ? -26.841 0.524 5.502 1.0 95.36 ? 248 LEU A O 1 Q76EI6 UNP 248 L ATOM 1989 C CG . LEU A 1 248 ? -25.243 -1.085 1.769 1.0 95.36 ? 248 LEU A CG 1 Q76EI6 UNP 248 L ATOM 1990 C CD1 . LEU A 1 248 ? -24.800 -2.550 1.787 1.0 95.36 ? 248 LEU A CD1 1 Q76EI6 UNP 248 L ATOM 1991 C CD2 . LEU A 1 248 ? -26.579 -0.999 1.030 1.0 95.36 ? 248 LEU A CD2 1 Q76EI6 UNP 248 L ATOM 1992 N N . ARG A 1 249 ? -25.321 2.179 5.448 1.0 94.34 ? 249 ARG A N 1 Q76EI6 UNP 249 R ATOM 1993 C CA . ARG A 1 249 ? -25.364 2.530 6.879 1.0 94.34 ? 249 ARG A CA 1 Q76EI6 UNP 249 R ATOM 1994 C C . ARG A 1 249 ? -25.059 1.365 7.836 1.0 94.34 ? 249 ARG A C 1 Q76EI6 UNP 249 R ATOM 1995 C CB . ARG A 1 249 ? -26.692 3.238 7.215 1.0 94.34 ? 249 ARG A CB 1 Q76EI6 UNP 249 R ATOM 1996 O O . ARG A 1 249 ? -25.487 1.380 8.983 1.0 94.34 ? 249 ARG A O 1 Q76EI6 UNP 249 R ATOM 1997 C CG . ARG A 1 249 ? -26.919 4.558 6.467 1.0 94.34 ? 249 ARG A CG 1 Q76EI6 UNP 249 R ATOM 1998 C CD . ARG A 1 249 ? -25.891 5.617 6.884 1.0 94.34 ? 249 ARG A CD 1 Q76EI6 UNP 249 R ATOM 1999 N NE . ARG A 1 249 ? -26.383 6.977 6.599 1.0 94.34 ? 249 ARG A NE 1 Q76EI6 UNP 249 R ATOM 2000 N NH1 . ARG A 1 249 ? -25.094 8.093 8.139 1.0 94.34 ? 249 ARG A NH1 1 Q76EI6 UNP 249 R ATOM 2001 N NH2 . ARG A 1 249 ? -26.625 9.210 6.964 1.0 94.34 ? 249 ARG A NH2 1 Q76EI6 UNP 249 R ATOM 2002 C CZ . ARG A 1 249 ? -26.028 8.082 7.229 1.0 94.34 ? 249 ARG A CZ 1 Q76EI6 UNP 249 R ATOM 2003 N N . GLN A 1 250 ? -24.284 0.376 7.395 1.0 91.50 ? 250 GLN A N 1 Q76EI6 UNP 250 Q ATOM 2004 C CA . GLN A 1 250 ? -23.945 -0.811 8.189 1.0 91.50 ? 250 GLN A CA 1 Q76EI6 UNP 250 Q ATOM 2005 C C . GLN A 1 250 ? -22.576 -1.391 7.812 1.0 91.50 ? 250 GLN A C 1 Q76EI6 UNP 250 Q ATOM 2006 C CB . GLN A 1 250 ? -25.061 -1.865 8.069 1.0 91.50 ? 250 GLN A CB 1 Q76EI6 UNP 250 Q ATOM 2007 O O . GLN A 1 250 ? -21.984 -1.024 6.799 1.0 91.50 ? 250 GLN A O 1 Q76EI6 UNP 250 Q ATOM 2008 C CG . GLN A 1 250 ? -25.239 -2.442 6.654 1.0 91.50 ? 250 GLN A CG 1 Q76EI6 UNP 250 Q ATOM 2009 C CD . GLN A 1 250 ? -26.397 -3.433 6.563 1.0 91.50 ? 250 GLN A CD 1 Q76EI6 UNP 250 Q ATOM 2010 N NE2 . GLN A 1 250 ? -26.775 -3.851 5.376 1.0 91.50 ? 250 GLN A NE2 1 Q76EI6 UNP 250 Q ATOM 2011 O OE1 . GLN A 1 250 ? -26.972 -3.876 7.540 1.0 91.50 ? 250 GLN A OE1 1 Q76EI6 UNP 250 Q ATOM 2012 N N . SER A 1 251 ? -22.047 -2.313 8.620 1.0 88.47 ? 251 SER A N 1 Q76EI6 UNP 251 S ATOM 2013 C CA . SER A 1 251 ? -20.828 -3.057 8.276 1.0 88.47 ? 251 SER A CA 1 Q76EI6 UNP 251 S ATOM 2014 C C . SER A 1 251 ? -21.159 -4.164 7.265 1.0 88.47 ? 251 SER A C 1 Q76EI6 UNP 251 S ATOM 2015 C CB . SER A 1 251 ? -20.183 -3.653 9.540 1.0 88.47 ? 251 SER A CB 1 Q76EI6 UNP 251 S ATOM 2016 O O . SER A 1 251 ? -21.949 -5.041 7.606 1.0 88.47 ? 251 SER A O 1 Q76EI6 UNP 251 S ATOM 2017 O OG . SER A 1 251 ? -18.834 -4.037 9.316 1.0 88.47 ? 251 SER A OG 1 Q76EI6 UNP 251 S ATOM 2018 N N . PRO A 1 252 ? -20.608 -4.167 6.034 1.0 92.70 ? 252 PRO A N 1 Q76EI6 UNP 252 P ATOM 2019 C CA . PRO A 1 252 ? -20.823 -5.278 5.112 1.0 92.70 ? 252 PRO A CA 1 Q76EI6 UNP 252 P ATOM 2020 C C . PRO A 1 252 ? -20.183 -6.557 5.664 1.0 92.70 ? 252 PRO A C 1 Q76EI6 UNP 252 P ATOM 2021 C CB . PRO A 1 252 ? -20.201 -4.852 3.776 1.0 92.70 ? 252 PRO A CB 1 Q76EI6 UNP 252 P ATOM 2022 O O . PRO A 1 252 ? -19.040 -6.512 6.115 1.0 92.70 ? 252 PRO A O 1 Q76EI6 UNP 252 P ATOM 2023 C CG . PRO A 1 252 ? -20.071 -3.335 3.895 1.0 92.70 ? 252 PRO A CG 1 Q76EI6 UNP 252 P ATOM 2024 C CD . PRO A 1 252 ? -19.804 -3.147 5.383 1.0 92.70 ? 252 PRO A CD 1 Q76EI6 UNP 252 P ATOM 2025 N N . SER A 1 253 ? -20.887 -7.690 5.586 1.0 89.35 ? 253 SER A N 1 Q76EI6 UNP 253 S ATOM 2026 C CA . SER A 1 253 ? -20.410 -8.976 6.125 1.0 89.35 ? 253 SER A CA 1 Q76EI6 UNP 253 S ATOM 2027 C C . SER A 1 253 ? -19.081 -9.426 5.517 1.0 89.35 ? 253 SER A C 1 Q76EI6 UNP 253 S ATOM 2028 C CB . SER A 1 253 ? -21.462 -10.068 5.903 1.0 89.35 ? 253 SER A CB 1 Q76EI6 UNP 253 S ATOM 2029 O O . SER A 1 253 ? -18.218 -9.911 6.235 1.0 89.35 ? 253 SER A O 1 Q76EI6 UNP 253 S ATOM 2030 O OG . SER A 1 253 ? -21.856 -10.117 4.540 1.0 89.35 ? 253 SER A OG 1 Q76EI6 UNP 253 S ATOM 2031 N N . TRP A 1 254 ? -18.883 -9.165 4.222 1.0 93.57 ? 254 TRP A N 1 Q76EI6 UNP 254 W ATOM 2032 C CA . TRP A 1 254 ? -17.680 -9.538 3.472 1.0 93.57 ? 254 TRP A CA 1 Q76EI6 UNP 254 W ATOM 2033 C C . TRP A 1 254 ? -16.422 -8.709 3.827 1.0 93.57 ? 254 TRP A C 1 Q76EI6 UNP 254 W ATOM 2034 C CB . TRP A 1 254 ? -17.998 -9.492 1.978 1.0 93.57 ? 254 TRP A CB 1 Q76EI6 UNP 254 W ATOM 2035 O O . TRP A 1 254 ? -15.352 -8.865 3.227 1.0 93.57 ? 254 TRP A O 1 Q76EI6 UNP 254 W ATOM 2036 C CG . TRP A 1 254 ? -18.443 -8.154 1.479 1.0 93.57 ? 254 TRP A CG 1 Q76EI6 UNP 254 W ATOM 2037 C CD1 . TRP A 1 254 ? -19.725 -7.751 1.337 1.0 93.57 ? 254 TRP A CD1 1 Q76EI6 UNP 254 W ATOM 2038 C CD2 . TRP A 1 254 ? -17.619 -7.038 1.037 1.0 93.57 ? 254 TRP A CD2 1 Q76EI6 UNP 254 W ATOM 2039 C CE2 . TRP A 1 254 ? -18.479 -5.970 0.645 1.0 93.57 ? 254 TRP A CE2 1 Q76EI6 UNP 254 W ATOM 2040 C CE3 . TRP A 1 254 ? -16.234 -6.837 0.885 1.0 93.57 ? 254 TRP A CE3 1 Q76EI6 UNP 254 W ATOM 2041 N NE1 . TRP A 1 254 ? -19.752 -6.462 0.842 1.0 93.57 ? 254 TRP A NE1 1 Q76EI6 UNP 254 W ATOM 2042 C CH2 . TRP A 1 254 ? -16.602 -4.612 -0.037 1.0 93.57 ? 254 TRP A CH2 1 Q76EI6 UNP 254 W ATOM 2043 C CZ2 . TRP A 1 254 ? -17.988 -4.763 0.132 1.0 93.57 ? 254 TRP A CZ2 1 Q76EI6 UNP 254 W ATOM 2044 C CZ3 . TRP A 1 254 ? -15.729 -5.641 0.353 1.0 93.57 ? 254 TRP A CZ3 1 Q76EI6 UNP 254 W ATOM 2045 N N . ARG A 1 255 ? -16.534 -7.753 4.765 1.0 94.39 ? 255 ARG A N 1 Q76EI6 UNP 255 R ATOM 2046 C CA . ARG A 1 255 ? -15.410 -6.912 5.203 1.0 94.39 ? 255 ARG A CA 1 Q76EI6 UNP 255 R ATOM 2047 C C . ARG A 1 255 ? -14.299 -7.743 5.835 1.0 94.39 ? 255 ARG A C 1 Q76EI6 UNP 255 R ATOM 2048 C CB . ARG A 1 255 ? -15.919 -5.836 6.174 1.0 94.39 ? 255 ARG A CB 1 Q76EI6 UNP 255 R ATOM 2049 O O . ARG A 1 255 ? -13.134 -7.391 5.664 1.0 94.39 ? 255 ARG A O 1 Q76EI6 UNP 255 R ATOM 2050 C CG . ARG A 1 255 ? -14.776 -5.012 6.794 1.0 94.39 ? 255 ARG A CG 1 Q76EI6 UNP 255 R ATOM 2051 C CD . ARG A 1 255 ? -15.309 -3.813 7.575 1.0 94.39 ? 255 ARG A CD 1 Q76EI6 UNP 255 R ATOM 2052 N NE . ARG A 1 255 ? -15.771 -2.755 6.659 1.0 94.39 ? 255 ARG A NE 1 Q76EI6 UNP 255 R ATOM 2053 N NH1 . ARG A 1 255 ? -17.665 -2.101 7.781 1.0 94.39 ? 255 ARG A NH1 1 Q76EI6 UNP 255 R ATOM 2054 N NH2 . ARG A 1 255 ? -17.078 -1.044 5.958 1.0 94.39 ? 255 ARG A NH2 1 Q76EI6 UNP 255 R ATOM 2055 C CZ . ARG A 1 255 ? -16.822 -1.981 6.810 1.0 94.39 ? 255 ARG A CZ 1 Q76EI6 UNP 255 R ATOM 2056 N N . VAL A 1 256 ? -14.635 -8.816 6.544 1.0 91.90 ? 256 VAL A N 1 Q76EI6 UNP 256 V ATOM 2057 C CA . VAL A 1 256 ? -13.648 -9.652 7.239 1.0 91.90 ? 256 VAL A CA 1 Q76EI6 UNP 256 V ATOM 2058 C C . VAL A 1 256 ? -12.690 -10.290 6.228 1.0 91.90 ? 256 VAL A C 1 Q76EI6 UNP 256 V ATOM 2059 C CB . VAL A 1 256 ? -14.349 -10.718 8.102 1.0 91.90 ? 256 VAL A CB 1 Q76EI6 UNP 256 V ATOM 2060 O O . VAL A 1 256 ? -11.474 -10.224 6.385 1.0 91.90 ? 256 VAL A O 1 Q76EI6 UNP 256 V ATOM 2061 C CG1 . VAL A 1 256 ? -13.327 -11.460 8.966 1.0 91.90 ? 256 VAL A CG1 1 Q76EI6 UNP 256 V ATOM 2062 C CG2 . VAL A 1 256 ? -15.379 -10.094 9.057 1.0 91.90 ? 256 VAL A CG2 1 Q76EI6 UNP 256 V ATOM 2063 N N . GLU A 1 257 ? -13.220 -10.804 5.123 1.0 93.65 ? 257 GLU A N 1 Q76EI6 UNP 257 E ATOM 2064 C CA . GLU A 1 257 ? -12.471 -11.334 3.986 1.0 93.65 ? 257 GLU A CA 1 Q76EI6 UNP 257 E ATOM 2065 C C . GLU A 1 257 ? -11.650 -10.234 3.322 1.0 93.65 ? 257 GLU A C 1 Q76EI6 UNP 257 E ATOM 2066 C CB . GLU A 1 257 ? -13.412 -11.932 2.923 1.0 93.65 ? 257 GLU A CB 1 Q76EI6 UNP 257 E ATOM 2067 O O . GLU A 1 257 ? -10.477 -10.425 3.007 1.0 93.65 ? 257 GLU A O 1 Q76EI6 UNP 257 E ATOM 2068 C CG . GLU A 1 257 ? -14.302 -13.078 3.414 1.0 93.65 ? 257 GLU A CG 1 Q76EI6 UNP 257 E ATOM 2069 C CD . GLU A 1 257 ? -15.664 -12.609 3.952 1.0 93.65 ? 257 GLU A CD 1 Q76EI6 UNP 257 E ATOM 2070 O OE1 . GLU A 1 257 ? -16.647 -13.341 3.718 1.0 93.65 ? 257 GLU A OE1 1 Q76EI6 UNP 257 E ATOM 2071 O OE2 . GLU A 1 257 ? -15.715 -11.570 4.639 1.0 93.65 ? 257 GLU A OE2 1 Q76EI6 UNP 257 E ATOM 2072 N N . ALA A 1 258 ? -12.238 -9.051 3.150 1.0 96.22 ? 258 ALA A N 1 Q76EI6 UNP 258 A ATOM 2073 C CA . ALA A 1 258 ? -11.553 -7.909 2.565 1.0 96.22 ? 258 ALA A CA 1 Q76EI6 UNP 258 A ATOM 2074 C C . ALA A 1 258 ? -10.317 -7.476 3.382 1.0 96.22 ? 258 ALA A C 1 Q76EI6 UNP 258 A ATOM 2075 C CB . ALA A 1 258 ? -12.579 -6.788 2.418 1.0 96.22 ? 258 ALA A CB 1 Q76EI6 UNP 258 A ATOM 2076 O O . ALA A 1 258 ? -9.306 -7.068 2.809 1.0 96.22 ? 258 ALA A O 1 Q76EI6 UNP 258 A ATOM 2077 N N . VAL A 1 259 ? -10.362 -7.616 4.711 1.0 96.03 ? 259 VAL A N 1 Q76EI6 UNP 259 V ATOM 2078 C CA . VAL A 1 259 ? -9.216 -7.373 5.603 1.0 96.03 ? 259 VAL A CA 1 Q76EI6 UNP 259 V ATOM 2079 C C . VAL A 1 259 ? -8.102 -8.412 5.400 1.0 96.03 ? 259 VAL A C 1 Q76EI6 UNP 259 V ATOM 2080 C CB . VAL A 1 259 ? -9.684 -7.329 7.073 1.0 96.03 ? 259 VAL A CB 1 Q76EI6 UNP 259 V ATOM 2081 O O . VAL A 1 259 ? -6.916 -8.059 5.425 1.0 96.03 ? 259 VAL A O 1 Q76EI6 UNP 259 V ATOM 2082 C CG1 . VAL A 1 259 ? -8.495 -7.238 8.025 1.0 96.03 ? 259 VAL A CG1 1 Q76EI6 UNP 259 V ATOM 2083 C CG2 . VAL A 1 259 ? -10.535 -6.084 7.348 1.0 96.03 ? 259 VAL A CG2 1 Q76EI6 UNP 259 V ATOM 2084 N N . VAL A 1 260 ? -8.452 -9.675 5.127 1.0 96.50 ? 260 VAL A N 1 Q76EI6 UNP 260 V ATOM 2085 C CA . VAL A 1 260 ? -7.468 -10.712 4.763 1.0 96.50 ? 260 VAL A CA 1 Q76EI6 UNP 260 V ATOM 2086 C C . VAL A 1 260 ? -6.705 -10.303 3.508 1.0 96.50 ? 260 VAL A C 1 Q76EI6 UNP 260 V ATOM 2087 C CB . VAL A 1 260 ? -8.114 -12.094 4.543 1.0 96.50 ? 260 VAL A CB 1 Q76EI6 UNP 260 V ATOM 2088 O O . VAL A 1 260 ? -5.476 -10.381 3.490 1.0 96.50 ? 260 VAL A O 1 Q76EI6 UNP 260 V ATOM 2089 C CG1 . VAL A 1 260 ? -7.070 -13.165 4.206 1.0 96.50 ? 260 VAL A CG1 1 Q76EI6 UNP 260 V ATOM 2090 C CG2 . VAL A 1 260 ? -8.858 -12.582 5.784 1.0 96.50 ? 260 VAL A CG2 1 Q76EI6 UNP 260 V ATOM 2091 N N . PHE A 1 261 ? -7.404 -9.787 2.493 1.0 96.85 ? 261 PHE A N 1 Q76EI6 UNP 261 F ATOM 2092 C CA . PHE A 1 261 ? -6.760 -9.282 1.281 1.0 96.85 ? 261 PHE A CA 1 Q76EI6 UNP 261 F ATOM 2093 C C . PHE A 1 261 ? -5.756 -8.166 1.579 1.0 96.85 ? 261 PHE A C 1 Q76EI6 UNP 261 F ATOM 2094 C CB . PHE A 1 261 ? -7.805 -8.827 0.256 1.0 96.85 ? 261 PHE A CB 1 Q76EI6 UNP 261 F ATOM 2095 O O . PHE A 1 261 ? -4.641 -8.202 1.068 1.0 96.85 ? 261 PHE A O 1 Q76EI6 UNP 261 F ATOM 2096 C CG . PHE A 1 261 ? -8.386 -9.960 -0.562 1.0 96.85 ? 261 PHE A CG 1 Q76EI6 UNP 261 F ATOM 2097 C CD1 . PHE A 1 261 ? -7.706 -10.426 -1.701 1.0 96.85 ? 261 PHE A CD1 1 Q76EI6 UNP 261 F ATOM 2098 C CD2 . PHE A 1 261 ? -9.603 -10.555 -0.187 1.0 96.85 ? 261 PHE A CD2 1 Q76EI6 UNP 261 F ATOM 2099 C CE1 . PHE A 1 261 ? -8.235 -11.491 -2.453 1.0 96.85 ? 261 PHE A CE1 1 Q76EI6 UNP 261 F ATOM 2100 C CE2 . PHE A 1 261 ? -10.128 -11.626 -0.928 1.0 96.85 ? 261 PHE A CE2 1 Q76EI6 UNP 261 F ATOM 2101 C CZ . PHE A 1 261 ? -9.443 -12.095 -2.062 1.0 96.85 ? 261 PHE A CZ 1 Q76EI6 UNP 261 F ATOM 2102 N N . SER A 1 262 ? -6.078 -7.220 2.463 1.0 97.18 ? 262 SER A N 1 Q76EI6 UNP 262 S ATOM 2103 C CA . SER A 1 262 ? -5.125 -6.160 2.834 1.0 97.18 ? 262 SER A CA 1 Q76EI6 UNP 262 S ATOM 2104 C C . SER A 1 262 ? -3.893 -6.692 3.559 1.0 97.18 ? 262 SER A C 1 Q76EI6 UNP 262 S ATOM 2105 C CB . SER A 1 262 ? -5.825 -5.095 3.668 1.0 97.18 ? 262 SER A CB 1 Q76EI6 UNP 262 S ATOM 2106 O O . SER A 1 262 ? -2.803 -6.146 3.405 1.0 97.18 ? 262 SER A O 1 Q76EI6 UNP 262 S ATOM 2107 O OG . SER A 1 262 ? -6.789 -4.457 2.858 1.0 97.18 ? 262 SER A OG 1 Q76EI6 UNP 262 S ATOM 2108 N N . SER A 1 263 ? -4.037 -7.802 4.281 1.0 96.53 ? 263 SER A N 1 Q76EI6 UNP 263 S ATOM 2109 C CA . SER A 1 263 ? -2.922 -8.479 4.951 1.0 96.53 ? 263 SER A CA 1 Q76EI6 UNP 263 S ATOM 2110 C C . SER A 1 263 ? -1.982 -9.186 3.971 1.0 96.53 ? 263 SER A C 1 Q76EI6 UNP 263 S ATOM 2111 C CB . SER A 1 263 ? -3.459 -9.491 5.961 1.0 96.53 ? 263 SER A CB 1 Q76EI6 UNP 263 S ATOM 2112 O O . SER A 1 263 ? -0.793 -9.319 4.260 1.0 96.53 ? 263 SER A O 1 Q76EI6 UNP 263 S ATOM 2113 O OG . SER A 1 263 ? -4.402 -8.879 6.808 1.0 96.53 ? 263 SER A OG 1 Q76EI6 UNP 263 S ATOM 2114 N N . LEU A 1 264 ? -2.476 -9.595 2.791 1.0 95.63 ? 264 LEU A N 1 Q76EI6 UNP 264 L ATOM 2115 C CA . LEU A 1 264 ? -1.640 -10.197 1.743 1.0 95.63 ? 264 LEU A CA 1 Q76EI6 UNP 264 L ATOM 2116 C C . LEU A 1 264 ? -0.527 -9.250 1.277 1.0 95.63 ? 264 LEU A C 1 Q76EI6 UNP 264 L ATOM 2117 C CB . LEU A 1 264 ? -2.477 -10.640 0.523 1.0 95.63 ? 264 LEU A CB 1 Q76EI6 UNP 264 L ATOM 2118 O O . LEU A 1 264 ? 0.504 -9.756 0.830 1.0 95.63 ? 264 LEU A O 1 Q76EI6 UNP 264 L ATOM 2119 C CG . LEU A 1 264 ? -3.404 -11.846 0.751 1.0 95.63 ? 264 LEU A CG 1 Q76EI6 UNP 264 L ATOM 2120 C CD1 . LEU A 1 264 ? -4.389 -11.989 -0.410 1.0 95.63 ? 264 LEU A CD1 1 Q76EI6 UNP 264 L ATOM 2121 C CD2 . LEU A 1 264 ? -2.615 -13.157 0.798 1.0 95.63 ? 264 LEU A CD2 1 Q76EI6 UNP 264 L ATOM 2122 N N . ASN A 1 265 ? -0.679 -7.926 1.443 1.0 94.77 ? 265 ASN A N 1 Q76EI6 UNP 265 N ATOM 2123 C CA . ASN A 1 265 ? 0.361 -6.933 1.144 1.0 94.77 ? 265 ASN A CA 1 Q76EI6 UNP 265 N ATOM 2124 C C . ASN A 1 265 ? 1.734 -7.366 1.671 1.0 94.77 ? 265 ASN A C 1 Q76EI6 UNP 265 N ATOM 2125 C CB . ASN A 1 265 ? -0.004 -5.574 1.767 1.0 94.77 ? 265 ASN A CB 1 Q76EI6 UNP 265 N ATOM 2126 O O . ASN A 1 265 ? 2.680 -7.507 0.900 1.0 94.77 ? 265 ASN A O 1 Q76EI6 UNP 265 N ATOM 2127 C CG . ASN A 1 265 ? 1.097 -4.570 1.460 1.0 94.77 ? 265 ASN A CG 1 Q76EI6 UNP 265 N ATOM 2128 N ND2 . ASN A 1 265 ? 2.004 -4.234 2.339 1.0 94.77 ? 265 ASN A ND2 1 Q76EI6 UNP 265 N ATOM 2129 O OD1 . ASN A 1 265 ? 1.171 -4.092 0.354 1.0 94.77 ? 265 ASN A OD1 1 Q76EI6 UNP 265 N ATOM 2130 N N . ALA A 1 266 ? 1.804 -7.691 2.965 1.0 95.40 ? 266 ALA A N 1 Q76EI6 UNP 266 A ATOM 2131 C CA . ALA A 1 266 ? 3.056 -8.036 3.628 1.0 95.40 ? 266 ALA A CA 1 Q76EI6 UNP 266 A ATOM 2132 C C . ALA A 1 266 ? 3.717 -9.294 3.033 1.0 95.40 ? 266 ALA A C 1 Q76EI6 UNP 266 A ATOM 2133 C CB . ALA A 1 266 ? 2.758 -8.210 5.122 1.0 95.40 ? 266 ALA A CB 1 Q76EI6 UNP 266 A ATOM 2134 O O . ALA A 1 266 ? 4.939 -9.433 3.053 1.0 95.40 ? 266 ALA A O 1 Q76EI6 UNP 266 A ATOM 2135 N N . SER A 1 267 ? 2.927 -10.217 2.475 1.0 93.92 ? 267 SER A N 1 Q76EI6 UNP 267 S ATOM 2136 C CA . SER A 1 267 ? 3.441 -11.416 1.798 1.0 93.92 ? 267 SER A CA 1 Q76EI6 UNP 267 S ATOM 2137 C C . SER A 1 267 ? 3.854 -11.169 0.339 1.0 93.92 ? 267 SER A C 1 Q76EI6 UNP 267 S ATOM 2138 C CB . SER A 1 267 ? 2.421 -12.554 1.900 1.0 93.92 ? 267 SER A CB 1 Q76EI6 UNP 267 S ATOM 2139 O O . SER A 1 267 ? 4.710 -11.886 -0.184 1.0 93.92 ? 267 SER A O 1 Q76EI6 UNP 267 S ATOM 2140 O OG . SER A 1 267 ? 1.277 -12.332 1.093 1.0 93.92 ? 267 SER A OG 1 Q76EI6 UNP 267 S ATOM 2141 N N . LEU A 1 268 ? 3.285 -10.149 -0.316 1.0 93.16 ? 268 LEU A N 1 Q76EI6 UNP 268 L ATOM 2142 C CA . LEU A 1 268 ? 3.519 -9.824 -1.729 1.0 93.16 ? 268 LEU A CA 1 Q76EI6 UNP 268 L ATOM 2143 C C . LEU A 1 268 ? 4.574 -8.729 -1.940 1.0 93.16 ? 268 LEU A C 1 Q76EI6 UNP 268 L ATOM 2144 C CB . LEU A 1 268 ? 2.182 -9.451 -2.393 1.0 93.16 ? 268 LEU A CB 1 Q76EI6 UNP 268 L ATOM 2145 O O . LEU A 1 268 ? 5.204 -8.694 -3.001 1.0 93.16 ? 268 LEU A O 1 Q76EI6 UNP 268 L ATOM 2146 C CG . LEU A 1 268 ? 1.158 -10.600 -2.483 1.0 93.16 ? 268 LEU A CG 1 Q76EI6 UNP 268 L ATOM 2147 C CD1 . LEU A 1 268 ? -0.110 -10.089 -3.161 1.0 93.16 ? 268 LEU A CD1 1 Q76EI6 UNP 268 L ATOM 2148 C CD2 . LEU A 1 268 ? 1.670 -11.794 -3.295 1.0 93.16 ? 268 LEU A CD2 1 Q76EI6 UNP 268 L ATOM 2149 N N . ASP A 1 269 ? 4.855 -7.899 -0.937 1.0 91.98 ? 269 ASP A N 1 Q76EI6 UNP 269 D ATOM 2150 C CA . ASP A 1 269 ? 5.890 -6.860 -0.995 1.0 91.98 ? 269 ASP A CA 1 Q76EI6 UNP 269 D ATOM 2151 C C . ASP A 1 269 ? 7.313 -7.359 -1.329 1.0 91.98 ? 269 ASP A C 1 Q76EI6 UNP 269 D ATOM 2152 C CB . ASP A 1 269 ? 5.846 -6.007 0.291 1.0 91.98 ? 269 ASP A CB 1 Q76EI6 UNP 269 D ATOM 2153 O O . ASP A 1 269 ? 8.051 -6.655 -2.027 1.0 91.98 ? 269 ASP A O 1 Q76EI6 UNP 269 D ATOM 2154 C CG . ASP A 1 269 ? 4.878 -4.814 0.173 1.0 91.98 ? 269 ASP A CG 1 Q76EI6 UNP 269 D ATOM 2155 O OD1 . ASP A 1 269 ? 4.488 -4.489 -0.974 1.0 91.98 ? 269 ASP A OD1 1 Q76EI6 UNP 269 D ATOM 2156 O OD2 . ASP A 1 269 ? 4.612 -4.135 1.178 1.0 91.98 ? 269 ASP A OD2 1 Q76EI6 UNP 269 D ATOM 2157 N N . PRO A 1 270 ? 7.729 -8.602 -1.019 1.0 87.35 ? 270 PRO A N 1 Q76EI6 UNP 270 P ATOM 2158 C CA . PRO A 1 270 ? 8.960 -9.169 -1.571 1.0 87.35 ? 270 PRO A CA 1 Q76EI6 UNP 270 P ATOM 2159 C C . PRO A 1 270 ? 9.044 -9.142 -3.109 1.0 87.35 ? 270 PRO A C 1 Q76EI6 UNP 270 P ATOM 2160 C CB . PRO A 1 270 ? 9.004 -10.596 -1.024 1.0 87.35 ? 270 PRO A CB 1 Q76EI6 UNP 270 P ATOM 2161 O O . PRO A 1 270 ? 10.136 -8.947 -3.660 1.0 87.35 ? 270 PRO A O 1 Q76EI6 UNP 270 P ATOM 2162 C CG . PRO A 1 270 ? 8.283 -10.464 0.317 1.0 87.35 ? 270 PRO A CG 1 Q76EI6 UNP 270 P ATOM 2163 C CD . PRO A 1 270 ? 7.173 -9.477 0.000 1.0 87.35 ? 270 PRO A CD 1 Q76EI6 UNP 270 P ATOM 2164 N N . LEU A 1 271 ? 7.917 -9.276 -3.822 1.0 89.30 ? 271 LEU A N 1 Q76EI6 UNP 271 L ATOM 2165 C CA . LEU A 1 271 ? 7.867 -9.133 -5.283 1.0 89.30 ? 271 LEU A CA 1 Q76EI6 UNP 271 L ATOM 2166 C C . LEU A 1 271 ? 8.157 -7.687 -5.692 1.0 89.30 ? 271 LEU A C 1 Q76EI6 UNP 271 L ATOM 2167 C CB . LEU A 1 271 ? 6.494 -9.567 -5.834 1.0 89.30 ? 271 LEU A CB 1 Q76EI6 UNP 271 L ATOM 2168 O O . LEU A 1 271 ? 8.991 -7.446 -6.574 1.0 89.30 ? 271 LEU A O 1 Q76EI6 UNP 271 L ATOM 2169 C CG . LEU A 1 271 ? 6.099 -11.027 -5.552 1.0 89.30 ? 271 LEU A CG 1 Q76EI6 UNP 271 L ATOM 2170 C CD1 . LEU A 1 271 ? 4.684 -11.278 -6.068 1.0 89.30 ? 271 LEU A CD1 1 Q76EI6 UNP 271 L ATOM 2171 C CD2 . LEU A 1 271 ? 7.048 -12.004 -6.252 1.0 89.30 ? 271 LEU A CD2 1 Q76EI6 UNP 271 L ATOM 2172 N N . LEU A 1 272 ? 7.540 -6.722 -5.006 1.0 90.94 ? 272 LEU A N 1 Q76EI6 UNP 272 L ATOM 2173 C CA . LEU A 1 272 ? 7.825 -5.299 -5.176 1.0 90.94 ? 272 LEU A CA 1 Q76EI6 UNP 272 L ATOM 2174 C C . LEU A 1 272 ? 9.321 -5.034 -4.954 1.0 90.94 ? 272 LEU A C 1 Q76EI6 UNP 272 L ATOM 2175 C CB . LEU A 1 272 ? 6.953 -4.500 -4.187 1.0 90.94 ? 272 LEU A CB 1 Q76EI6 UNP 272 L ATOM 2176 O O . LEU A 1 272 ? 9.989 -4.414 -5.789 1.0 90.94 ? 272 LEU A O 1 Q76EI6 UNP 272 L ATOM 2177 C CG . LEU A 1 272 ? 7.177 -2.985 -4.247 1.0 90.94 ? 272 LEU A CG 1 Q76EI6 UNP 272 L ATOM 2178 C CD1 . LEU A 1 272 ? 6.386 -2.386 -5.395 1.0 90.94 ? 272 LEU A CD1 1 Q76EI6 UNP 272 L ATOM 2179 C CD2 . LEU A 1 272 ? 6.731 -2.331 -2.950 1.0 90.94 ? 272 LEU A CD2 1 Q76EI6 UNP 272 L ATOM 2180 N N . PHE A 1 273 ? 9.888 -5.556 -3.867 1.0 89.90 ? 273 PHE A N 1 Q76EI6 UNP 273 F ATOM 2181 C CA . PHE A 1 273 ? 11.292 -5.369 -3.517 1.0 89.90 ? 273 PHE A CA 1 Q76EI6 UNP 273 F ATOM 2182 C C . PHE A 1 273 ? 12.248 -5.981 -4.546 1.0 89.90 ? 273 PHE A C 1 Q76EI6 UNP 273 F ATOM 2183 C CB . PHE A 1 273 ? 11.572 -5.958 -2.134 1.0 89.90 ? 273 PHE A CB 1 Q76EI6 UNP 273 F ATOM 2184 O O . PHE A 1 273 ? 13.270 -5.365 -4.865 1.0 89.90 ? 273 PHE A O 1 Q76EI6 UNP 273 F ATOM 2185 C CG . PHE A 1 273 ? 10.762 -5.445 -0.961 1.0 89.90 ? 273 PHE A CG 1 Q76EI6 UNP 273 F ATOM 2186 C CD1 . PHE A 1 273 ? 10.142 -4.180 -0.991 1.0 89.90 ? 273 PHE A CD1 1 Q76EI6 UNP 273 F ATOM 2187 C CD2 . PHE A 1 273 ? 10.635 -6.252 0.187 1.0 89.90 ? 273 PHE A CD2 1 Q76EI6 UNP 273 F ATOM 2188 C CE1 . PHE A 1 273 ? 9.397 -3.737 0.112 1.0 89.90 ? 273 PHE A CE1 1 Q76EI6 UNP 273 F ATOM 2189 C CE2 . PHE A 1 273 ? 9.877 -5.807 1.283 1.0 89.90 ? 273 PHE A CE2 1 Q76EI6 UNP 273 F ATOM 2190 C CZ . PHE A 1 273 ? 9.258 -4.550 1.246 1.0 89.90 ? 273 PHE A CZ 1 Q76EI6 UNP 273 F ATOM 2191 N N . TYR A 1 274 ? 11.919 -7.147 -5.110 1.0 86.93 ? 274 TYR A N 1 Q76EI6 UNP 274 Y ATOM 2192 C CA . TYR A 1 274 ? 12.702 -7.796 -6.165 1.0 86.93 ? 274 TYR A CA 1 Q76EI6 UNP 274 Y ATOM 2193 C C . TYR A 1 274 ? 12.842 -6.905 -7.413 1.0 86.93 ? 274 TYR A C 1 Q76EI6 UNP 274 Y ATOM 2194 C CB . TYR A 1 274 ? 12.046 -9.142 -6.513 1.0 86.93 ? 274 TYR A CB 1 Q76EI6 UNP 274 Y ATOM 2195 O O . TYR A 1 274 ? 13.955 -6.711 -7.936 1.0 86.93 ? 274 TYR A O 1 Q76EI6 UNP 274 Y ATOM 2196 C CG . TYR A 1 274 ? 12.739 -9.878 -7.642 1.0 86.93 ? 274 TYR A CG 1 Q76EI6 UNP 274 Y ATOM 2197 C CD1 . TYR A 1 274 ? 12.386 -9.610 -8.979 1.0 86.93 ? 274 TYR A CD1 1 Q76EI6 UNP 274 Y ATOM 2198 C CD2 . TYR A 1 274 ? 13.738 -10.826 -7.353 1.0 86.93 ? 274 TYR A CD2 1 Q76EI6 UNP 274 Y ATOM 2199 C CE1 . TYR A 1 274 ? 13.072 -10.248 -10.029 1.0 86.93 ? 274 TYR A CE1 1 Q76EI6 UNP 274 Y ATOM 2200 C CE2 . TYR A 1 274 ? 14.417 -11.479 -8.400 1.0 86.93 ? 274 TYR A CE2 1 Q76EI6 UNP 274 Y ATOM 2201 O OH . TYR A 1 274 ? 14.753 -11.794 -10.755 1.0 86.93 ? 274 TYR A OH 1 Q76EI6 UNP 274 Y ATOM 2202 C CZ . TYR A 1 274 ? 14.088 -11.183 -9.740 1.0 86.93 ? 274 TYR A CZ 1 Q76EI6 UNP 274 Y ATOM 2203 N N . PHE A 1 275 ? 11.730 -6.320 -7.875 1.0 86.31 ? 275 PHE A N 1 Q76EI6 UNP 275 F ATOM 2204 C CA . PHE A 1 275 ? 11.725 -5.406 -9.023 1.0 86.31 ? 275 PHE A CA 1 Q76EI6 UNP 275 F ATOM 2205 C C . PHE A 1 275 ? 12.340 -4.040 -8.686 1.0 86.31 ? 275 PHE A C 1 Q76EI6 UNP 275 F ATOM 2206 C CB . PHE A 1 275 ? 10.299 -5.270 -9.579 1.0 86.31 ? 275 PHE A CB 1 Q76EI6 UNP 275 F ATOM 2207 O O . PHE A 1 275 ? 13.006 -3.436 -9.532 1.0 86.31 ? 275 PHE A O 1 Q76EI6 UNP 275 F ATOM 2208 C CG . PHE A 1 275 ? 9.783 -6.531 -10.248 1.0 86.31 ? 275 PHE A CG 1 Q76EI6 UNP 275 F ATOM 2209 C CD1 . PHE A 1 275 ? 10.387 -6.995 -11.433 1.0 86.31 ? 275 PHE A CD1 1 Q76EI6 UNP 275 F ATOM 2210 C CD2 . PHE A 1 275 ? 8.703 -7.244 -9.698 1.0 86.31 ? 275 PHE A CD2 1 Q76EI6 UNP 275 F ATOM 2211 C CE1 . PHE A 1 275 ? 9.933 -8.176 -12.047 1.0 86.31 ? 275 PHE A CE1 1 Q76EI6 UNP 275 F ATOM 2212 C CE2 . PHE A 1 275 ? 8.259 -8.432 -10.301 1.0 86.31 ? 275 PHE A CE2 1 Q76EI6 UNP 275 F ATOM 2213 C CZ . PHE A 1 275 ? 8.873 -8.900 -11.474 1.0 86.31 ? 275 PHE A CZ 1 Q76EI6 UNP 275 F ATOM 2214 N N . SER A 1 276 ? 12.196 -3.590 -7.439 1.0 83.60 ? 276 SER A N 1 Q76EI6 UNP 276 S ATOM 2215 C CA . SER A 1 276 ? 12.617 -2.271 -6.955 1.0 83.60 ? 276 SER A CA 1 Q76EI6 UNP 276 S ATOM 2216 C C . SER A 1 276 ? 14.115 -2.182 -6.604 1.0 83.60 ? 276 SER A C 1 Q76EI6 UNP 276 S ATOM 2217 C CB . SER A 1 276 ? 11.732 -1.944 -5.743 1.0 83.60 ? 276 SER A CB 1 Q76EI6 UNP 276 S ATOM 2218 O O . SER A 1 276 ? 14.766 -1.170 -6.890 1.0 83.60 ? 276 SER A O 1 Q76EI6 UNP 276 S ATOM 2219 O OG . SER A 1 276 ? 11.882 -0.627 -5.263 1.0 83.60 ? 276 SER A OG 1 Q76EI6 UNP 276 S ATOM 2220 N N . SER A 1 277 ? 14.706 -3.222 -6.003 1.0 83.82 ? 277 SER A N 1 Q76EI6 UNP 277 S ATOM 2221 C CA . SER A 1 277 ? 16.032 -3.158 -5.368 1.0 83.82 ? 277 SER A CA 1 Q76EI6 UNP 277 S ATOM 2222 C C . SER A 1 277 ? 16.964 -4.296 -5.787 1.0 83.82 ? 277 SER A C 1 Q76EI6 UNP 277 S ATOM 2223 C CB . SER A 1 277 ? 15.873 -3.145 -3.847 1.0 83.82 ? 277 SER A CB 1 Q76EI6 UNP 277 S ATOM 2224 O O . SER A 1 277 ? 16.680 -5.479 -5.617 1.0 83.82 ? 277 SER A O 1 Q76EI6 UNP 277 S ATOM 2225 O OG . SER A 1 277 ? 17.145 -3.049 -3.221 1.0 83.82 ? 277 SER A OG 1 Q76EI6 UNP 277 S ATOM 2226 N N . SER A 1 278 ? 18.155 -3.944 -6.283 1.0 83.15 ? 278 SER A N 1 Q76EI6 UNP 278 S ATOM 2227 C CA . SER A 1 278 ? 19.217 -4.922 -6.561 1.0 83.15 ? 278 SER A CA 1 Q76EI6 UNP 278 S ATOM 2228 C C . SER A 1 278 ? 19.779 -5.582 -5.308 1.0 83.15 ? 278 SER A C 1 Q76EI6 UNP 278 S ATOM 2229 C CB . SER A 1 278 ? 20.363 -4.264 -7.335 1.0 83.15 ? 278 SER A CB 1 Q76EI6 UNP 278 S ATOM 2230 O O . SER A 1 278 ? 20.214 -6.731 -5.379 1.0 83.15 ? 278 SER A O 1 Q76EI6 UNP 278 S ATOM 2231 O OG . SER A 1 278 ? 20.858 -3.157 -6.615 1.0 83.15 ? 278 SER A OG 1 Q76EI6 UNP 278 S ATOM 2232 N N . VAL A 1 279 ? 19.757 -4.878 -4.177 1.0 80.79 ? 279 VAL A N 1 Q76EI6 UNP 279 V ATOM 2233 C CA . VAL A 1 279 ? 20.243 -5.385 -2.889 1.0 80.79 ? 279 VAL A CA 1 Q76EI6 UNP 279 V ATOM 2234 C C . VAL A 1 279 ? 19.368 -6.539 -2.430 1.0 80.79 ? 279 VAL A C 1 Q76EI6 UNP 279 V ATOM 2235 C CB . VAL A 1 279 ? 20.253 -4.275 -1.822 1.0 80.79 ? 279 VAL A CB 1 Q76EI6 UNP 279 V ATOM 2236 O O . VAL A 1 279 ? 19.886 -7.584 -2.054 1.0 80.79 ? 279 VAL A O 1 Q76EI6 UNP 279 V ATOM 2237 C CG1 . VAL A 1 279 ? 20.844 -4.777 -0.501 1.0 80.79 ? 279 VAL A CG1 1 Q76EI6 UNP 279 V ATOM 2238 C CG2 . VAL A 1 279 ? 21.088 -3.072 -2.282 1.0 80.79 ? 279 VAL A CG2 1 Q76EI6 UNP 279 V ATOM 2239 N N . VAL A 1 280 ? 18.051 -6.381 -2.552 1.0 80.59 ? 280 VAL A N 1 Q76EI6 UNP 280 V ATOM 2240 C CA . VAL A 1 280 ? 17.093 -7.411 -2.161 1.0 80.59 ? 280 VAL A CA 1 Q76EI6 UNP 280 V ATOM 2241 C C . VAL A 1 280 ? 17.245 -8.653 -3.035 1.0 80.59 ? 280 VAL A C 1 Q76EI6 UNP 280 V ATOM 2242 C CB . VAL A 1 280 ? 15.672 -6.835 -2.157 1.0 80.59 ? 280 VAL A CB 1 Q76EI6 UNP 280 V ATOM 2243 O O . VAL A 1 280 ? 17.360 -9.749 -2.503 1.0 80.59 ? 280 VAL A O 1 Q76EI6 UNP 280 V ATOM 2244 C CG1 . VAL A 1 280 ? 14.667 -7.932 -1.871 1.0 80.59 ? 280 VAL A CG1 1 Q76EI6 UNP 280 V ATOM 2245 C CG2 . VAL A 1 280 ? 15.564 -5.786 -1.047 1.0 80.59 ? 280 VAL A CG2 1 Q76EI6 UNP 280 V ATOM 2246 N N . ARG A 1 281 ? 17.417 -8.505 -4.357 1.0 86.18 ? 281 ARG A N 1 Q76EI6 UNP 281 R ATOM 2247 C CA . ARG A 1 281 ? 17.730 -9.655 -5.230 1.0 86.18 ? 281 ARG A CA 1 Q76EI6 UNP 281 R ATOM 2248 C C . ARG A 1 281 ? 18.990 -10.410 -4.800 1.0 86.18 ? 281 ARG A C 1 Q76EI6 UNP 281 R ATOM 2249 C CB . ARG A 1 281 ? 17.886 -9.220 -6.688 1.0 86.18 ? 281 ARG A CB 1 Q76EI6 UNP 281 R ATOM 2250 O O . ARG A 1 281 ? 19.007 -11.635 -4.827 1.0 86.18 ? 281 ARG A O 1 Q76EI6 UNP 281 R ATOM 2251 C CG . ARG A 1 281 ? 16.594 -8.639 -7.270 1.0 86.18 ? 281 ARG A CG 1 Q76EI6 UNP 281 R ATOM 2252 C CD . ARG A 1 281 ? 16.675 -8.548 -8.796 1.0 86.18 ? 281 ARG A CD 1 Q76EI6 UNP 281 R ATOM 2253 N NE . ARG A 1 281 ? 17.830 -7.738 -9.237 1.0 86.18 ? 281 ARG A NE 1 Q76EI6 UNP 281 R ATOM 2254 N NH1 . ARG A 1 281 ? 16.787 -5.698 -9.123 1.0 86.18 ? 281 ARG A NH1 1 Q76EI6 UNP 281 R ATOM 2255 N NH2 . ARG A 1 281 ? 18.943 -5.833 -9.748 1.0 86.18 ? 281 ARG A NH2 1 Q76EI6 UNP 281 R ATOM 2256 C CZ . ARG A 1 281 ? 17.844 -6.428 -9.367 1.0 86.18 ? 281 ARG A CZ 1 Q76EI6 UNP 281 R ATOM 2257 N N . ARG A 1 282 ? 20.044 -9.689 -4.396 1.0 86.31 ? 282 ARG A N 1 Q76EI6 UNP 282 R ATOM 2258 C CA . ARG A 1 282 ? 21.274 -10.306 -3.870 1.0 86.31 ? 282 ARG A CA 1 Q76EI6 UNP 282 R ATOM 2259 C C . ARG A 1 282 ? 21.031 -10.987 -2.521 1.0 86.31 ? 282 ARG A C 1 Q76EI6 UNP 282 R ATOM 2260 C CB . ARG A 1 282 ? 22.399 -9.265 -3.755 1.0 86.31 ? 282 ARG A CB 1 Q76EI6 UNP 282 R ATOM 2261 O O . ARG A 1 282 ? 21.577 -12.060 -2.298 1.0 86.31 ? 282 ARG A O 1 Q76EI6 UNP 282 R ATOM 2262 C CG . ARG A 1 282 ? 22.942 -8.794 -5.112 1.0 86.31 ? 282 ARG A CG 1 Q76EI6 UNP 282 R ATOM 2263 C CD . ARG A 1 282 ? 23.969 -7.676 -4.886 1.0 86.31 ? 282 ARG A CD 1 Q76EI6 UNP 282 R ATOM 2264 N NE . ARG A 1 282 ? 24.537 -7.168 -6.151 1.0 86.31 ? 282 ARG A NE 1 Q76EI6 UNP 282 R ATOM 2265 N NH1 . ARG A 1 282 ? 25.748 -5.429 -5.249 1.0 86.31 ? 282 ARG A NH1 1 Q76EI6 UNP 282 R ATOM 2266 N NH2 . ARG A 1 282 ? 25.823 -5.793 -7.444 1.0 86.31 ? 282 ARG A NH2 1 Q76EI6 UNP 282 R ATOM 2267 C CZ . ARG A 1 282 ? 25.359 -6.136 -6.275 1.0 86.31 ? 282 ARG A CZ 1 Q76EI6 UNP 282 R ATOM 2268 N N . ALA A 1 283 ? 20.228 -10.386 -1.644 1.0 84.45 ? 283 ALA A N 1 Q76EI6 UNP 283 A ATOM 2269 C CA . ALA A 1 283 ? 19.888 -10.942 -0.338 1.0 84.45 ? 283 ALA A CA 1 Q76EI6 UNP 283 A ATOM 2270 C C . ALA A 1 283 ? 19.066 -12.235 -0.464 1.0 84.45 ? 283 ALA A C 1 Q76EI6 UNP 283 A ATOM 2271 C CB . ALA A 1 283 ? 19.168 -9.870 0.490 1.0 84.45 ? 283 ALA A CB 1 Q76EI6 UNP 283 A ATOM 2272 O O . ALA A 1 283 ? 19.459 -13.242 0.115 1.0 84.45 ? 283 ALA A O 1 Q76EI6 UNP 283 A ATOM 2273 N N . PHE A 1 284 ? 18.010 -12.244 -1.287 1.0 84.10 ? 284 PHE A N 1 Q76EI6 UNP 284 F ATOM 2274 C CA . PHE A 1 284 ? 17.227 -13.451 -1.583 1.0 84.10 ? 284 PHE A CA 1 Q76EI6 UNP 284 F ATOM 2275 C C . PHE A 1 284 ? 18.069 -14.530 -2.268 1.0 84.10 ? 284 PHE A C 1 Q76EI6 UNP 284 F ATOM 2276 C CB . PHE A 1 284 ? 15.995 -13.100 -2.431 1.0 84.10 ? 284 PHE A CB 1 Q76EI6 UNP 284 F ATOM 2277 O O . PHE A 1 284 ? 17.983 -15.691 -1.887 1.0 84.10 ? 284 PHE A O 1 Q76EI6 UNP 284 F ATOM 2278 C CG . PHE A 1 284 ? 14.824 -12.585 -1.617 1.0 84.10 ? 284 PHE A CG 1 Q76EI6 UNP 284 F ATOM 2279 C CD1 . PHE A 1 284 ? 14.025 -13.482 -0.885 1.0 84.10 ? 284 PHE A CD1 1 Q76EI6 UNP 284 F ATOM 2280 C CD2 . PHE A 1 284 ? 14.512 -11.217 -1.594 1.0 84.10 ? 284 PHE A CD2 1 Q76EI6 UNP 284 F ATOM 2281 C CE1 . PHE A 1 284 ? 12.953 -13.008 -0.109 1.0 84.10 ? 284 PHE A CE1 1 Q76EI6 UNP 284 F ATOM 2282 C CE2 . PHE A 1 284 ? 13.438 -10.742 -0.815 1.0 84.10 ? 284 PHE A CE2 1 Q76EI6 UNP 284 F ATOM 2283 C CZ . PHE A 1 284 ? 12.673 -11.635 -0.057 1.0 84.10 ? 284 PHE A CZ 1 Q76EI6 UNP 284 F ATOM 2284 N N . GLY A 1 285 ? 18.941 -14.160 -3.215 1.0 85.34 ? 285 GLY A N 1 Q76EI6 UNP 285 G ATOM 2285 C CA . GLY A 1 285 ? 19.864 -15.110 -3.842 1.0 85.34 ? 285 GLY A CA 1 Q76EI6 UNP 285 G ATOM 2286 C C . GLY A 1 285 ? 20.812 -15.771 -2.834 1.0 85.34 ? 285 GLY A C 1 Q76EI6 UNP 285 G ATOM 2287 O O . GLY A 1 285 ? 20.950 -16.989 -2.833 1.0 85.34 ? 285 GLY A O 1 Q76EI6 UNP 285 G ATOM 2288 N N . LYS A 1 286 ? 21.419 -14.990 -1.928 1.0 86.06 ? 286 LYS A N 1 Q76EI6 UNP 286 K ATOM 2289 C CA . LYS A 1 286 ? 22.263 -15.528 -0.847 1.0 86.06 ? 286 LYS A CA 1 Q76EI6 UNP 286 K ATOM 2290 C C . LYS A 1 286 ? 21.466 -16.386 0.140 1.0 86.06 ? 286 LYS A C 1 Q76EI6 UNP 286 K ATOM 2291 C CB . LYS A 1 286 ? 22.985 -14.395 -0.103 1.0 86.06 ? 286 LYS A CB 1 Q76EI6 UNP 286 K ATOM 2292 O O . LYS A 1 286 ? 21.951 -17.439 0.527 1.0 86.06 ? 286 LYS A O 1 Q76EI6 UNP 286 K ATOM 2293 C CG . LYS A 1 286 ? 24.130 -13.783 -0.925 1.0 86.06 ? 286 LYS A CG 1 Q76EI6 UNP 286 K ATOM 2294 C CD . LYS A 1 286 ? 24.848 -12.701 -0.108 1.0 86.06 ? 286 LYS A CD 1 Q76EI6 UNP 286 K ATOM 2295 C CE . LYS A 1 286 ? 26.006 -12.102 -0.915 1.0 86.06 ? 286 LYS A CE 1 Q76EI6 UNP 286 K ATOM 2296 N NZ . LYS A 1 286 ? 26.884 -11.251 -0.071 1.0 86.06 ? 286 LYS A NZ 1 Q76EI6 UNP 286 K ATOM 2297 N N . GLY A 1 287 ? 20.258 -15.963 0.518 1.0 79.73 ? 287 GLY A N 1 Q76EI6 UNP 287 G ATOM 2298 C CA . GLY A 1 287 ? 19.371 -16.737 1.391 1.0 79.73 ? 287 GLY A CA 1 Q76EI6 UNP 287 G ATOM 2299 C C . GLY A 1 287 ? 19.012 -18.098 0.792 1.0 79.73 ? 287 GLY A C 1 Q76EI6 UNP 287 G ATOM 2300 O O . GLY A 1 287 ? 19.137 -19.114 1.466 1.0 79.73 ? 287 GLY A O 1 Q76EI6 UNP 287 G ATOM 2301 N N . LEU A 1 288 ? 18.671 -18.137 -0.500 1.0 80.91 ? 288 LEU A N 1 Q76EI6 UNP 288 L ATOM 2302 C CA . LEU A 1 288 ? 18.375 -19.382 -1.212 1.0 80.91 ? 288 LEU A CA 1 Q76EI6 UNP 288 L ATOM 2303 C C . LEU A 1 288 ? 19.603 -20.299 -1.321 1.0 80.91 ? 288 LEU A C 1 Q76EI6 UNP 288 L ATOM 2304 C CB . LEU A 1 288 ? 17.804 -19.029 -2.596 1.0 80.91 ? 288 LEU A CB 1 Q76EI6 UNP 288 L ATOM 2305 O O . LEU A 1 288 ? 19.473 -21.511 -1.182 1.0 80.91 ? 288 LEU A O 1 Q76EI6 UNP 288 L ATOM 2306 C CG . LEU A 1 288 ? 17.343 -20.251 -3.416 1.0 80.91 ? 288 LEU A CG 1 Q76EI6 UNP 288 L ATOM 2307 C CD1 . LEU A 1 288 ? 16.204 -21.008 -2.733 1.0 80.91 ? 288 LEU A CD1 1 Q76EI6 UNP 288 L ATOM 2308 C CD2 . LEU A 1 288 ? 16.860 -19.785 -4.790 1.0 80.91 ? 288 LEU A CD2 1 Q76EI6 UNP 288 L ATOM 2309 N N . LEU A 1 289 ? 20.797 -19.738 -1.536 1.0 85.56 ? 289 LEU A N 1 Q76EI6 UNP 289 L ATOM 2310 C CA . LEU A 1 289 ? 22.041 -20.515 -1.543 1.0 85.56 ? 289 LEU A CA 1 Q76EI6 UNP 289 L ATOM 2311 C C . LEU A 1 289 ? 22.364 -21.112 -0.168 1.0 85.56 ? 289 LEU A C 1 Q76EI6 UNP 289 L ATOM 2312 C CB . LEU A 1 289 ? 23.208 -19.644 -2.038 1.0 85.56 ? 289 LEU A CB 1 Q76EI6 UNP 289 L ATOM 2313 O O . LEU A 1 289 ? 22.794 -22.258 -0.109 1.0 85.56 ? 289 LEU A O 1 Q76EI6 UNP 289 L ATOM 2314 C CG . LEU A 1 289 ? 23.176 -19.324 -3.542 1.0 85.56 ? 289 LEU A CG 1 Q76EI6 UNP 289 L ATOM 2315 C CD1 . LEU A 1 289 ? 24.265 -18.295 -3.857 1.0 85.56 ? 289 LEU A CD1 1 Q76EI6 UNP 289 L ATOM 2316 C CD2 . LEU A 1 289 ? 23.413 -20.561 -4.410 1.0 85.56 ? 289 LEU A CD2 1 Q76EI6 UNP 289 L ATOM 2317 N N . LEU A 1 290 ? 22.121 -20.377 0.923 1.0 82.37 ? 290 LEU A N 1 Q76EI6 UNP 290 L ATOM 2318 C CA . LEU A 1 290 ? 22.298 -20.889 2.287 1.0 82.37 ? 290 LEU A CA 1 Q76EI6 UNP 290 L ATOM 2319 C C . LEU A 1 290 ? 21.308 -22.017 2.612 1.0 82.37 ? 290 LEU A C 1 Q76EI6 UNP 290 L ATOM 2320 C CB . LEU A 1 290 ? 22.153 -19.738 3.299 1.0 82.37 ? 290 LEU A CB 1 Q76EI6 UNP 290 L ATOM 2321 O O . LEU A 1 290 ? 21.691 -22.988 3.253 1.0 82.37 ? 290 LEU A O 1 Q76EI6 UNP 290 L ATOM 2322 C CG . LEU A 1 290 ? 23.314 -18.729 3.296 1.0 82.37 ? 290 LEU A CG 1 Q76EI6 UNP 290 L ATOM 2323 C CD1 . LEU A 1 290 ? 22.946 -17.524 4.167 1.0 82.37 ? 290 LEU A CD1 1 Q76EI6 UNP 290 L ATOM 2324 C CD2 . LEU A 1 290 ? 24.613 -19.331 3.833 1.0 82.37 ? 290 LEU A CD2 1 Q76EI6 UNP 290 L ATOM 2325 N N . LEU A 1 291 ? 20.063 -21.922 2.130 1.0 79.38 ? 291 LEU A N 1 Q76EI6 UNP 291 L ATOM 2326 C CA . LEU A 1 291 ? 19.078 -23.004 2.256 1.0 79.38 ? 291 LEU A CA 1 Q76EI6 UNP 291 L ATOM 2327 C C . LEU A 1 291 ? 19.451 -24.231 1.414 1.0 79.38 ? 291 LEU A C 1 Q76EI6 UNP 291 L ATOM 2328 C CB . LEU A 1 291 ? 17.686 -22.490 1.850 1.0 79.38 ? 291 LEU A CB 1 Q76EI6 UNP 291 L ATOM 2329 O O . LEU A 1 291 ? 19.231 -25.359 1.842 1.0 79.38 ? 291 LEU A O 1 Q76EI6 UNP 291 L ATOM 2330 C CG . LEU A 1 291 ? 17.056 -21.490 2.834 1.0 79.38 ? 291 LEU A CG 1 Q76EI6 UNP 291 L ATOM 2331 C CD1 . LEU A 1 291 ? 15.765 -20.937 2.228 1.0 79.38 ? 291 LEU A CD1 1 Q76EI6 UNP 291 L ATOM 2332 C CD2 . LEU A 1 291 ? 16.722 -22.132 4.181 1.0 79.38 ? 291 LEU A CD2 1 Q76EI6 UNP 291 L ATOM 2333 N N . ARG A 1 292 ? 20.025 -24.020 0.223 1.0 83.52 ? 292 ARG A N 1 Q76EI6 UNP 292 R ATOM 2334 C CA . ARG A 1 292 ? 20.481 -25.104 -0.656 1.0 83.52 ? 292 ARG A CA 1 Q76EI6 UNP 292 R ATOM 2335 C C . ARG A 1 292 ? 21.738 -25.799 -0.126 1.0 83.52 ? 292 ARG A C 1 Q76EI6 UNP 292 R ATOM 2336 C CB . ARG A 1 292 ? 20.674 -24.550 -2.073 1.0 83.52 ? 292 ARG A CB 1 Q76EI6 UNP 292 R ATOM 2337 O O . ARG A 1 292 ? 21.854 -27.009 -0.280 1.0 83.52 ? 292 ARG A O 1 Q76EI6 UNP 292 R ATOM 2338 C CG . ARG A 1 292 ? 21.016 -25.661 -3.074 1.0 83.52 ? 292 ARG A CG 1 Q76EI6 UNP 292 R ATOM 2339 C CD . ARG A 1 292 ? 21.065 -25.105 -4.497 1.0 83.52 ? 292 ARG A CD 1 Q76EI6 UNP 292 R ATOM 2340 N NE . ARG A 1 292 ? 21.457 -26.155 -5.454 1.0 83.52 ? 292 ARG A NE 1 Q76EI6 UNP 292 R ATOM 2341 N NH1 . ARG A 1 292 ? 20.913 -25.050 -7.390 1.0 83.52 ? 292 ARG A NH1 1 Q76EI6 UNP 292 R ATOM 2342 N NH2 . ARG A 1 292 ? 21.759 -27.112 -7.497 1.0 83.52 ? 292 ARG A NH2 1 Q76EI6 UNP 292 R ATOM 2343 C CZ . ARG A 1 292 ? 21.375 -26.101 -6.770 1.0 83.52 ? 292 ARG A CZ 1 Q76EI6 UNP 292 R ATOM 2344 N N . ASN A 1 293 ? 22.643 -25.051 0.507 1.0 79.96 ? 293 ASN A N 1 Q76EI6 UNP 293 N ATOM 2345 C CA . ASN A 1 293 ? 23.896 -25.554 1.072 1.0 79.96 ? 293 ASN A CA 1 Q76EI6 UNP 293 N ATOM 2346 C C . ASN A 1 293 ? 23.999 -25.238 2.581 1.0 79.96 ? 293 ASN A C 1 Q76EI6 UNP 293 N ATOM 2347 C CB . ASN A 1 293 ? 25.084 -24.956 0.289 1.0 79.96 ? 293 ASN A CB 1 Q76EI6 UNP 293 N ATOM 2348 O O . ASN A 1 293 ? 24.827 -24.407 2.967 1.0 79.96 ? 293 ASN A O 1 Q76EI6 UNP 293 N ATOM 2349 C CG . ASN A 1 293 ? 25.239 -25.436 -1.141 1.0 79.96 ? 293 ASN A CG 1 Q76EI6 UNP 293 N ATOM 2350 N ND2 . ASN A 1 293 ? 26.206 -24.899 -1.846 1.0 79.96 ? 293 ASN A ND2 1 Q76EI6 UNP 293 N ATOM 2351 O OD1 . ASN A 1 293 ? 24.539 -26.287 -1.658 1.0 79.96 ? 293 ASN A OD1 1 Q76EI6 UNP 293 N ATOM 2352 N N . PRO A 1 294 ? 23.237 -25.917 3.462 1.0 64.13 ? 294 PRO A N 1 Q76EI6 UNP 294 P ATOM 2353 C CA . PRO A 1 294 ? 23.335 -25.695 4.910 1.0 64.13 ? 294 PRO A CA 1 Q76EI6 UNP 294 P ATOM 2354 C C . PRO A 1 294 ? 24.761 -25.914 5.454 1.0 64.13 ? 294 PRO A C 1 Q76EI6 UNP 294 P ATOM 2355 C CB . PRO A 1 294 ? 22.338 -26.677 5.542 1.0 64.13 ? 294 PRO A CB 1 Q76EI6 UNP 294 P ATOM 2356 O O . PRO A 1 294 ? 25.185 -25.257 6.402 1.0 64.13 ? 294 PRO A O 1 Q76EI6 UNP 294 P ATOM 2357 C CG . PRO A 1 294 ? 21.349 -26.988 4.420 1.0 64.13 ? 294 PRO A CG 1 Q76EI6 UNP 294 P ATOM 2358 C CD . PRO A 1 294 ? 22.205 -26.899 3.162 1.0 64.13 ? 294 PRO A CD 1 Q76EI6 UNP 294 P ATOM 2359 N N . GLY A 1 295 ? 25.532 -26.808 4.817 1.0 57.84 ? 295 GLY A N 1 Q76EI6 UNP 295 G ATOM 2360 C CA . GLY A 1 295 ? 26.867 -27.223 5.259 1.0 57.84 ? 295 GLY A CA 1 Q76EI6 UNP 295 G ATOM 2361 C C . GLY A 1 295 ? 28.012 -26.233 5.009 1.0 57.84 ? 295 GLY A C 1 Q76EI6 UNP 295 G ATOM 2362 O O . GLY A 1 295 ? 29.054 -26.356 5.649 1.0 57.84 ? 295 GLY A O 1 Q76EI6 UNP 295 G ATOM 2363 N N . SER A 1 296 ? 27.864 -25.219 4.144 1.0 55.29 ? 296 SER A N 1 Q76EI6 UNP 296 S ATOM 2364 C CA . SER A 1 296 ? 28.987 -24.304 3.846 1.0 55.29 ? 296 SER A CA 1 Q76EI6 UNP 296 S ATOM 2365 C C . SER A 1 296 ? 29.241 -23.258 4.938 1.0 55.29 ? 296 SER A C 1 Q76EI6 UNP 296 S ATOM 2366 C CB . SER A 1 296 ? 28.831 -23.646 2.472 1.0 55.29 ? 296 SER A CB 1 Q76EI6 UNP 296 S ATOM 2367 O O . SER A 1 296 ? 30.289 -22.624 4.943 1.0 55.29 ? 296 SER A O 1 Q76EI6 UNP 296 S ATOM 2368 O OG . SER A 1 296 ? 27.665 -22.850 2.395 1.0 55.29 ? 296 SER A OG 1 Q76EI6 UNP 296 S ATOM 2369 N N . SER A 1 297 ? 28.303 -23.071 5.873 1.0 52.62 ? 297 SER A N 1 Q76EI6 UNP 297 S ATOM 2370 C CA . SER A 1 297 ? 28.490 -22.185 7.031 1.0 52.62 ? 297 SER A CA 1 Q76EI6 UNP 297 S ATOM 2371 C C . SER A 1 297 ? 29.267 -22.848 8.174 1.0 52.62 ? 297 SER A C 1 Q76EI6 UNP 297 S ATOM 2372 C CB . SER A 1 297 ? 27.125 -21.680 7.508 1.0 52.62 ? 297 SER A CB 1 Q76EI6 UNP 297 S ATOM 2373 O O . SER A 1 297 ? 29.849 -22.125 8.978 1.0 52.62 ? 297 SER A O 1 Q76EI6 UNP 297 S ATOM 2374 O OG . SER A 1 297 ? 27.186 -21.096 8.793 1.0 52.62 ? 297 SER A OG 1 Q76EI6 UNP 297 S ATOM 2375 N N . MET A 1 298 ? 29.289 -24.183 8.265 1.0 46.03 ? 298 MET A N 1 Q76EI6 UNP 298 M ATOM 2376 C CA . MET A 1 298 ? 30.012 -24.895 9.332 1.0 46.03 ? 298 MET A CA 1 Q76EI6 UNP 298 M ATOM 2377 C C . MET A 1 298 ? 31.481 -25.150 8.969 1.0 46.03 ? 298 MET A C 1 Q76EI6 UNP 298 M ATOM 2378 C CB . MET A 1 298 ? 29.273 -26.195 9.689 1.0 46.03 ? 298 MET A CB 1 Q76EI6 UNP 298 M ATOM 2379 O O . MET A 1 298 ? 32.352 -25.065 9.831 1.0 46.03 ? 298 MET A O 1 Q76EI6 UNP 298 M ATOM 2380 C CG . MET A 1 298 ? 27.998 -25.925 10.500 1.0 46.03 ? 298 MET A CG 1 Q76EI6 UNP 298 M ATOM 2381 S SD . MET A 1 298 ? 28.313 -25.255 12.159 1.0 46.03 ? 298 MET A SD 1 Q76EI6 UNP 298 M ATOM 2382 C CE . MET A 1 298 ? 26.621 -25.056 12.769 1.0 46.03 ? 298 MET A CE 1 Q76EI6 UNP 298 M ATOM 2383 N N . LEU A 1 299 ? 31.785 -25.351 7.683 1.0 45.28 ? 299 LEU A N 1 Q76EI6 UNP 299 L ATOM 2384 C CA . LEU A 1 299 ? 33.162 -25.544 7.205 1.0 45.28 ? 299 LEU A CA 1 Q76EI6 UNP 299 L ATOM 2385 C C . LEU A 1 299 ? 34.050 -24.294 7.331 1.0 45.28 ? 299 LEU A C 1 Q76EI6 UNP 299 L ATOM 2386 C CB . LEU A 1 299 ? 33.105 -26.068 5.758 1.0 45.28 ? 299 LEU A CB 1 Q76EI6 UNP 299 L ATOM 2387 O O . LEU A 1 299 ? 35.266 -24.427 7.394 1.0 45.28 ? 299 LEU A O 1 Q76EI6 UNP 299 L ATOM 2388 C CG . LEU A 1 299 ? 33.115 -27.609 5.720 1.0 45.28 ? 299 LEU A CG 1 Q76EI6 UNP 299 L ATOM 2389 C CD1 . LEU A 1 299 ? 32.222 -28.135 4.598 1.0 45.28 ? 299 LEU A CD1 1 Q76EI6 UNP 299 L ATOM 2390 C CD2 . LEU A 1 299 ? 34.536 -28.130 5.501 1.0 45.28 ? 299 LEU A CD2 1 Q76EI6 UNP 299 L ATOM 2391 N N . GLY A 1 300 ? 33.466 -23.095 7.418 1.0 41.47 ? 300 GLY A N 1 Q76EI6 UNP 300 G ATOM 2392 C CA . GLY A 1 300 ? 34.230 -21.865 7.643 1.0 41.47 ? 300 GLY A CA 1 Q76EI6 UNP 300 G ATOM 2393 C C . GLY A 1 300 ? 34.672 -21.656 9.093 1.0 41.47 ? 300 GLY A C 1 Q76EI6 UNP 300 G ATOM 2394 O O . GLY A 1 300 ? 35.618 -20.917 9.319 1.0 41.47 ? 300 GLY A O 1 Q76EI6 UNP 300 G ATOM 2395 N N . ARG A 1 301 ? 34.017 -22.301 10.070 1.0 40.30 ? 301 ARG A N 1 Q76EI6 UNP 301 R ATOM 2396 C CA . ARG A 1 301 ? 34.295 -22.073 11.498 1.0 40.30 ? 301 ARG A CA 1 Q76EI6 UNP 301 R ATOM 2397 C C . ARG A 1 301 ? 35.221 -23.130 12.108 1.0 40.30 ? 301 ARG A C 1 Q76EI6 UNP 301 R ATOM 2398 C CB . ARG A 1 301 ? 32.967 -21.893 12.251 1.0 40.30 ? 301 ARG A CB 1 Q76EI6 UNP 301 R ATOM 2399 O O . ARG A 1 301 ? 36.006 -22.802 12.984 1.0 40.30 ? 301 ARG A O 1 Q76EI6 UNP 301 R ATOM 2400 C CG . ARG A 1 301 ? 33.117 -20.909 13.418 1.0 40.30 ? 301 ARG A CG 1 Q76EI6 UNP 301 R ATOM 2401 C CD . ARG A 1 301 ? 31.756 -20.653 14.072 1.0 40.30 ? 301 ARG A CD 1 Q76EI6 UNP 301 R ATOM 2402 N NE . ARG A 1 301 ? 31.886 -19.734 15.215 1.0 40.30 ? 301 ARG A NE 1 Q76EI6 UNP 301 R ATOM 2403 N NH1 . ARG A 1 301 ? 29.779 -20.013 16.079 1.0 40.30 ? 301 ARG A NH1 1 Q76EI6 UNP 301 R ATOM 2404 N NH2 . ARG A 1 301 ? 31.257 -18.718 17.147 1.0 40.30 ? 301 ARG A NH2 1 Q76EI6 UNP 301 R ATOM 2405 C CZ . ARG A 1 301 ? 30.974 -19.489 16.136 1.0 40.30 ? 301 ARG A CZ 1 Q76EI6 UNP 301 R ATOM 2406 N N . GLY A 1 302 ? 35.203 -24.362 11.588 1.0 35.60 ? 302 GLY A N 1 Q76EI6 UNP 302 G ATOM 2407 C CA . GLY A 1 302 ? 36.150 -25.409 12.002 1.0 35.60 ? 302 GLY A CA 1 Q76EI6 UNP 302 G ATOM 2408 C C . GLY A 1 302 ? 37.566 -25.244 11.429 1.0 35.60 ? 302 GLY A C 1 Q76EI6 UNP 302 G ATOM 2409 O O . GLY A 1 302 ? 38.529 -25.738 12.009 1.0 35.60 ? 302 GLY A O 1 Q76EI6 UNP 302 G ATOM 2410 N N . ALA A 1 303 ? 37.721 -24.527 10.310 1.0 38.79 ? 303 ALA A N 1 Q76EI6 UNP 303 A ATOM 2411 C CA . ALA A 1 303 ? 39.036 -24.292 9.713 1.0 38.79 ? 303 ALA A CA 1 Q76EI6 UNP 303 A ATOM 2412 C C . ALA A 1 303 ? 39.870 -23.249 10.484 1.0 38.79 ? 303 ALA A C 1 Q76EI6 UNP 303 A ATOM 2413 C CB . ALA A 1 303 ? 38.848 -23.915 8.241 1.0 38.79 ? 303 ALA A CB 1 Q76EI6 UNP 303 A ATOM 2414 O O . ALA A 1 303 ? 41.092 -23.357 10.490 1.0 38.79 ? 303 ALA A O 1 Q76EI6 UNP 303 A ATOM 2415 N N . GLU A 1 304 ? 39.240 -22.288 11.171 1.0 42.07 ? 304 GLU A N 1 Q76EI6 UNP 304 E ATOM 2416 C CA . GLU A 1 304 ? 39.960 -21.337 12.034 1.0 42.07 ? 304 GLU A CA 1 Q76EI6 UNP 304 E ATOM 2417 C C . GLU A 1 304 ? 40.353 -21.965 13.383 1.0 42.07 ? 304 GLU A C 1 Q76EI6 UNP 304 E ATOM 2418 C CB . GLU A 1 304 ? 39.164 -20.025 12.192 1.0 42.07 ? 304 GLU A CB 1 Q76EI6 UNP 304 E ATOM 2419 O O . GLU A 1 304 ? 41.472 -21.751 13.838 1.0 42.07 ? 304 GLU A O 1 Q76EI6 UNP 304 E ATOM 2420 C CG . GLU A 1 304 ? 39.342 -19.121 10.957 1.0 42.07 ? 304 GLU A CG 1 Q76EI6 UNP 304 E ATOM 2421 C CD . GLU A 1 304 ? 38.573 -17.788 11.045 1.0 42.07 ? 304 GLU A CD 1 Q76EI6 UNP 304 E ATOM 2422 O OE1 . GLU A 1 304 ? 39.166 -16.741 10.692 1.0 42.07 ? 304 GLU A OE1 1 Q76EI6 UNP 304 E ATOM 2423 O OE2 . GLU A 1 304 ? 37.364 -17.821 11.378 1.0 42.07 ? 304 GLU A OE2 1 Q76EI6 UNP 304 E ATOM 2424 N N . GLU A 1 305 ? 39.527 -22.842 13.968 1.0 39.51 ? 305 GLU A N 1 Q76EI6 UNP 305 E ATOM 2425 C CA . GLU A 1 305 ? 39.868 -23.505 15.243 1.0 39.51 ? 305 GLU A CA 1 Q76EI6 UNP 305 E ATOM 2426 C C . GLU A 1 305 ? 40.973 -24.571 15.113 1.0 39.51 ? 305 GLU A C 1 Q76EI6 UNP 305 E ATOM 2427 C CB . GLU A 1 305 ? 38.603 -24.097 15.893 1.0 39.51 ? 305 GLU A CB 1 Q76EI6 UNP 305 E ATOM 2428 O O . GLU A 1 305 ? 41.667 -24.858 16.087 1.0 39.51 ? 305 GLU A O 1 Q76EI6 UNP 305 E ATOM 2429 C CG . GLU A 1 305 ? 37.746 -23.006 16.563 1.0 39.51 ? 305 GLU A CG 1 Q76EI6 UNP 305 E ATOM 2430 C CD . GLU A 1 305 ? 36.465 -23.535 17.237 1.0 39.51 ? 305 GLU A CD 1 Q76EI6 UNP 305 E ATOM 2431 O OE1 . GLU A 1 305 ? 35.797 -22.726 17.927 1.0 39.51 ? 305 GLU A OE1 1 Q76EI6 UNP 305 E ATOM 2432 O OE2 . GLU A 1 305 ? 36.099 -24.713 17.014 1.0 39.51 ? 305 GLU A OE2 1 Q76EI6 UNP 305 E ATOM 2433 N N . THR A 1 306 ? 41.206 -25.133 13.920 1.0 39.67 ? 306 THR A N 1 Q76EI6 UNP 306 T ATOM 2434 C CA . THR A 1 306 ? 42.269 -26.147 13.741 1.0 39.67 ? 306 THR A CA 1 Q76EI6 UNP 306 T ATOM 2435 C C . THR A 1 306 ? 43.655 -25.524 13.506 1.0 39.67 ? 306 THR A C 1 Q76EI6 UNP 306 T ATOM 2436 C CB . THR A 1 306 ? 41.930 -27.167 12.638 1.0 39.67 ? 306 THR A CB 1 Q76EI6 UNP 306 T ATOM 2437 O O . THR A 1 306 ? 44.669 -26.194 13.689 1.0 39.67 ? 306 THR A O 1 Q76EI6 UNP 306 T ATOM 2438 C CG2 . THR A 1 306 ? 42.651 -28.502 12.850 1.0 39.67 ? 306 THR A CG2 1 Q76EI6 UNP 306 T ATOM 2439 O OG1 . THR A 1 306 ? 40.562 -27.520 12.615 1.0 39.67 ? 306 THR A OG1 1 Q76EI6 UNP 306 T ATOM 2440 N N . VAL A 1 307 ? 43.741 -24.244 13.126 1.0 41.77 ? 307 VAL A N 1 Q76EI6 UNP 307 V ATOM 2441 C CA . VAL A 1 307 ? 45.035 -23.589 12.841 1.0 41.77 ? 307 VAL A CA 1 Q76EI6 UNP 307 V ATOM 2442 C C . VAL A 1 307 ? 45.663 -22.969 14.094 1.0 41.77 ? 307 VAL A C 1 Q76EI6 UNP 307 V ATOM 2443 C CB . VAL A 1 307 ? 44.899 -22.597 11.668 1.0 41.77 ? 307 VAL A CB 1 Q76EI6 UNP 307 V ATOM 2444 O O . VAL A 1 307 ? 46.887 -22.852 14.167 1.0 41.77 ? 307 VAL A O 1 Q76EI6 UNP 307 V ATOM 2445 C CG1 . VAL A 1 307 ? 46.196 -21.831 11.365 1.0 41.77 ? 307 VAL A CG1 1 Q76EI6 UNP 307 V ATOM 2446 C CG2 . VAL A 1 307 ? 44.535 -23.355 10.381 1.0 41.77 ? 307 VAL A CG2 1 Q76EI6 UNP 307 V ATOM 2447 N N . GLU A 1 308 ? 44.875 -22.648 15.120 1.0 38.78 ? 308 GLU A N 1 Q76EI6 UNP 308 E ATOM 2448 C CA . GLU A 1 308 ? 45.388 -21.996 16.335 1.0 38.78 ? 308 GLU A CA 1 Q76EI6 UNP 308 E ATOM 2449 C C . GLU A 1 308 ? 45.978 -22.968 17.379 1.0 38.78 ? 308 GLU A C 1 Q76EI6 UNP 308 E ATOM 2450 C CB . GLU A 1 308 ? 44.312 -21.048 16.903 1.0 38.78 ? 308 GLU A CB 1 Q76EI6 UNP 308 E ATOM 2451 O O . GLU A 1 308 ? 46.601 -22.542 18.348 1.0 38.78 ? 308 GLU A O 1 Q76EI6 UNP 308 E ATOM 2452 C CG . GLU A 1 308 ? 44.893 -19.638 17.104 1.0 38.78 ? 308 GLU A CG 1 Q76EI6 UNP 308 E ATOM 2453 C CD . GLU A 1 308 ? 43.855 -18.572 17.493 1.0 38.78 ? 308 GLU A CD 1 Q76EI6 UNP 308 E ATOM 2454 O OE1 . GLU A 1 308 ? 44.294 -17.425 17.742 1.0 38.78 ? 308 GLU A OE1 1 Q76EI6 UNP 308 E ATOM 2455 O OE2 . GLU A 1 308 ? 42.644 -18.883 17.524 1.0 38.78 ? 308 GLU A OE2 1 Q76EI6 UNP 308 E ATOM 2456 N N . GLY A 1 309 ? 45.863 -24.285 17.170 1.0 36.33 ? 309 GLY A N 1 Q76EI6 UNP 309 G ATOM 2457 C CA . GLY A 1 309 ? 46.255 -25.297 18.158 1.0 36.33 ? 309 GLY A CA 1 Q76EI6 UNP 309 G ATOM 2458 C C . GLY A 1 309 ? 47.688 -25.845 18.090 1.0 36.33 ? 309 GLY A C 1 Q76EI6 UNP 309 G ATOM 2459 O O . GLY A 1 309 ? 48.001 -26.745 18.866 1.0 36.33 ? 309 GLY A O 1 Q76EI6 UNP 309 G ATOM 2460 N N . THR A 1 310 ? 48.569 -25.419 17.170 1.0 36.42 ? 310 THR A N 1 Q76EI6 UNP 310 T ATOM 2461 C CA . THR A 1 310 ? 49.864 -26.136 16.991 1.0 36.42 ? 310 THR A CA 1 Q76EI6 UNP 310 T ATOM 2462 C C . THR A 1 310 ? 51.091 -25.279 16.668 1.0 36.42 ? 310 THR A C 1 Q76EI6 UNP 310 T ATOM 2463 C CB . THR A 1 310 ? 49.756 -27.338 16.023 1.0 36.42 ? 310 THR A CB 1 Q76EI6 UNP 310 T ATOM 2464 O O . THR A 1 310 ? 52.012 -25.746 16.001 1.0 36.42 ? 310 THR A O 1 Q76EI6 UNP 310 T ATOM 2465 C CG2 . THR A 1 310 ? 50.682 -28.492 16.424 1.0 36.42 ? 310 THR A CG2 1 Q76EI6 UNP 310 T ATOM 2466 O OG1 . THR A 1 310 ? 48.467 -27.900 16.025 1.0 36.42 ? 310 THR A OG1 1 Q76EI6 UNP 310 T ATOM 2467 N N . LYS A 1 311 ? 51.182 -24.042 17.167 1.0 35.38 ? 311 LYS A N 1 Q76EI6 UNP 311 K ATOM 2468 C CA . LYS A 1 311 ? 52.456 -23.293 17.137 1.0 35.38 ? 311 LYS A CA 1 Q76EI6 UNP 311 K ATOM 2469 C C . LYS A 1 311 ? 52.755 -22.603 18.461 1.0 35.38 ? 311 LYS A C 1 Q76EI6 UNP 311 K ATOM 2470 C CB . LYS A 1 311 ? 52.547 -22.362 15.916 1.0 35.38 ? 311 LYS A CB 1 Q76EI6 UNP 311 K ATOM 2471 O O . LYS A 1 311 ? 52.899 -21.388 18.531 1.0 35.38 ? 311 LYS A O 1 Q76EI6 UNP 311 K ATOM 2472 C CG . LYS A 1 311 ? 52.778 -23.151 14.619 1.0 35.38 ? 311 LYS A CG 1 Q76EI6 UNP 311 K ATOM 2473 C CD . LYS A 1 311 ? 53.082 -22.215 13.451 1.0 35.38 ? 311 LYS A CD 1 Q76EI6 UNP 311 K ATOM 2474 C CE . LYS A 1 311 ? 53.320 -23.049 12.190 1.0 35.38 ? 311 LYS A CE 1 Q76EI6 UNP 311 K ATOM 2475 N NZ . LYS A 1 311 ? 53.536 -22.177 11.012 1.0 35.38 ? 311 LYS A NZ 1 Q76EI6 UNP 311 K ATOM 2476 N N . THR A 1 312 ? 52.898 -23.408 19.503 1.0 31.65 ? 312 THR A N 1 Q76EI6 UNP 312 T ATOM 2477 C CA . THR A 1 312 ? 53.652 -23.033 20.697 1.0 31.65 ? 312 THR A CA 1 Q76EI6 UNP 312 T ATOM 2478 C C . THR A 1 312 ? 55.068 -23.577 20.561 1.0 31.65 ? 312 THR A C 1 Q76EI6 UNP 312 T ATOM 2479 C CB . THR A 1 312 ? 53.003 -23.508 22.014 1.0 31.65 ? 312 THR A CB 1 Q76EI6 UNP 312 T ATOM 2480 O O . THR A 1 312 ? 55.274 -24.765 20.337 1.0 31.65 ? 312 THR A O 1 Q76EI6 UNP 312 T ATOM 2481 C CG2 . THR A 1 312 ? 52.666 -22.319 22.915 1.0 31.65 ? 312 THR A CG2 1 Q76EI6 UNP 312 T ATOM 2482 O OG1 . THR A 1 312 ? 51.795 -24.203 21.790 1.0 31.65 ? 312 THR A OG1 1 Q76EI6 UNP 312 T ATOM 2483 N N . ASP A 1 313 ? 56.017 -22.668 20.749 1.0 30.77 ? 313 ASP A N 1 Q76EI6 UNP 313 D ATOM 2484 C CA . ASP A 1 313 ? 57.398 -22.922 21.142 1.0 30.77 ? 313 ASP A CA 1 Q76EI6 UNP 313 D ATOM 2485 C C . ASP A 1 313 ? 58.416 -23.266 20.037 1.0 30.77 ? 313 ASP A C 1 Q76EI6 UNP 313 D ATOM 2486 C CB . ASP A 1 313 ? 57.429 -23.862 22.368 1.0 30.77 ? 313 ASP A CB 1 Q76EI6 UNP 313 D ATOM 2487 O O . ASP A 1 313 ? 58.673 -24.420 19.693 1.0 30.77 ? 313 ASP A O 1 Q76EI6 UNP 313 D ATOM 2488 C CG . ASP A 1 313 ? 58.451 -23.458 23.426 1.0 30.77 ? 313 ASP A CG 1 Q76EI6 UNP 313 D ATOM 2489 O OD1 . ASP A 1 313 ? 59.065 -22.375 23.272 1.0 30.77 ? 313 ASP A OD1 1 Q76EI6 UNP 313 D ATOM 2490 O OD2 . ASP A 1 313 ? 58.591 -24.232 24.395 1.0 30.77 ? 313 ASP A OD2 1 Q76EI6 UNP 313 D ATOM 2491 N N . ARG A 1 314 ? 59.061 -22.215 19.516 1.0 34.16 ? 314 ARG A N 1 Q76EI6 UNP 314 R ATOM 2492 C CA . ARG A 1 314 ? 60.530 -22.112 19.489 1.0 34.16 ? 314 ARG A CA 1 Q76EI6 UNP 314 R ATOM 2493 C C . ARG A 1 314 ? 60.952 -20.688 19.151 1.0 34.16 ? 314 ARG A C 1 Q76EI6 UNP 314 R ATOM 2494 C CB . ARG A 1 314 ? 61.181 -23.123 18.527 1.0 34.16 ? 314 ARG A CB 1 Q76EI6 UNP 314 R ATOM 2495 O O . ARG A 1 314 ? 60.698 -20.183 18.060 1.0 34.16 ? 314 ARG A O 1 Q76EI6 UNP 314 R ATOM 2496 C CG . ARG A 1 314 ? 61.768 -24.297 19.329 1.0 34.16 ? 314 ARG A CG 1 Q76EI6 UNP 314 R ATOM 2497 C CD . ARG A 1 314 ? 62.183 -25.439 18.405 1.0 34.16 ? 314 ARG A CD 1 Q76EI6 UNP 314 R ATOM 2498 N NE . ARG A 1 314 ? 62.382 -26.681 19.173 1.0 34.16 ? 314 ARG A NE 1 Q76EI6 UNP 314 R ATOM 2499 N NH1 . ARG A 1 314 ? 63.688 -27.789 17.647 1.0 34.16 ? 314 ARG A NH1 1 Q76EI6 UNP 314 R ATOM 2500 N NH2 . ARG A 1 314 ? 63.081 -28.813 19.537 1.0 34.16 ? 314 ARG A NH2 1 Q76EI6 UNP 314 R ATOM 2501 C CZ . ARG A 1 314 ? 63.047 -27.751 18.784 1.0 34.16 ? 314 ARG A CZ 1 Q76EI6 UNP 314 R ATOM 2502 N N . GLY A 1 315 ? 61.597 -20.061 20.131 1.0 27.34 ? 315 GLY A N 1 Q76EI6 UNP 315 G ATOM 2503 C CA . GLY A 1 315 ? 62.287 -18.790 19.987 1.0 27.34 ? 315 GLY A CA 1 Q76EI6 UNP 315 G ATOM 2504 C C . GLY A 1 315 ? 63.447 -18.856 18.992 1.0 27.34 ? 315 GLY A C 1 Q76EI6 UNP 315 G ATOM 2505 O O . GLY A 1 315 ? 64.072 -19.896 18.789 1.0 27.34 ? 315 GLY A O 1 Q76EI6 UNP 315 G ATOM 2506 N N . GLY A 1 316 ? 63.726 -17.703 18.396 1.0 30.40 ? 316 GLY A N 1 Q76EI6 UNP 316 G ATOM 2507 C CA . GLY A 1 316 ? 64.829 -17.476 17.474 1.0 30.40 ? 316 GLY A CA 1 Q76EI6 UNP 316 G ATOM 2508 C C . GLY A 1 316 ? 64.848 -16.011 17.060 1.0 30.40 ? 316 GLY A C 1 Q76EI6 UNP 316 G ATOM 2509 O O . GLY A 1 316 ? 64.171 -15.613 16.121 1.0 30.40 ? 316 GLY A O 1 Q76EI6 UNP 316 G ATOM 2510 N N . SER A 1 317 ? 65.572 -15.215 17.838 1.0 27.66 ? 317 SER A N 1 Q76EI6 UNP 317 S ATOM 2511 C CA . SER A 1 317 ? 65.931 -13.815 17.607 1.0 27.66 ? 317 SER A CA 1 Q76EI6 UNP 317 S ATOM 2512 C C . SER A 1 317 ? 66.869 -13.623 16.409 1.0 27.66 ? 317 SER A C 1 Q76EI6 UNP 317 S ATOM 2513 C CB . SER A 1 317 ? 66.711 -13.358 18.846 1.0 27.66 ? 317 SER A CB 1 Q76EI6 UNP 317 S ATOM 2514 O O . SER A 1 317 ? 67.684 -14.512 16.177 1.0 27.66 ? 317 SER A O 1 Q76EI6 UNP 317 S ATOM 2515 O OG . SER A 1 317 ? 67.792 -14.253 19.078 1.0 27.66 ? 317 SER A OG 1 Q76EI6 UNP 317 S ATOM 2516 N N . GLN A 1 318 ? 66.838 -12.406 15.835 1.0 33.26 ? 318 GLN A N 1 Q76EI6 UNP 318 Q ATOM 2517 C CA . GLN A 1 318 ? 67.836 -11.675 15.007 1.0 33.26 ? 318 GLN A CA 1 Q76EI6 UNP 318 Q ATOM 2518 C C . GLN A 1 318 ? 67.235 -11.211 13.667 1.0 33.26 ? 318 GLN A C 1 Q76EI6 UNP 318 Q ATOM 2519 C CB . GLN A 1 318 ? 69.197 -12.386 14.860 1.0 33.26 ? 318 GLN A CB 1 Q76EI6 UNP 318 Q ATOM 2520 O O . GLN A 1 318 ? 66.855 -12.025 12.837 1.0 33.26 ? 318 GLN A O 1 Q76EI6 UNP 318 Q ATOM 2521 C CG . GLN A 1 318 ? 70.010 -12.217 16.158 1.0 33.26 ? 318 GLN A CG 1 Q76EI6 UNP 318 Q ATOM 2522 C CD . GLN A 1 318 ? 71.424 -12.776 16.075 1.0 33.26 ? 318 GLN A CD 1 Q76EI6 UNP 318 Q ATOM 2523 N NE2 . GLN A 1 318 ? 72.117 -12.878 17.188 1.0 33.26 ? 318 GLN A NE2 1 Q76EI6 UNP 318 Q ATOM 2524 O OE1 . GLN A 1 318 ? 71.951 -13.126 15.035 1.0 33.26 ? 318 GLN A OE1 1 Q76EI6 UNP 318 Q ATOM 2525 N N . THR A 1 319 ? 66.798 -9.948 13.577 1.0 28.61 ? 319 THR A N 1 Q76EI6 UNP 319 T ATOM 2526 C CA . THR A 1 319 ? 67.529 -8.708 13.198 1.0 28.61 ? 319 THR A CA 1 Q76EI6 UNP 319 T ATOM 2527 C C . THR A 1 319 ? 67.657 -8.487 11.689 1.0 28.61 ? 319 THR A C 1 Q76EI6 UNP 319 T ATOM 2528 C CB . THR A 1 319 ? 68.882 -8.393 13.876 1.0 28.61 ? 319 THR A CB 1 Q76EI6 UNP 319 T ATOM 2529 O O . THR A 1 319 ? 68.294 -9.260 10.990 1.0 28.61 ? 319 THR A O 1 Q76EI6 UNP 319 T ATOM 2530 C CG2 . THR A 1 319 ? 68.727 -7.870 15.302 1.0 28.61 ? 319 THR A CG2 1 Q76EI6 UNP 319 T ATOM 2531 O OG1 . THR A 1 319 ? 69.736 -9.498 13.906 1.0 28.61 ? 319 THR A OG1 1 Q76EI6 UNP 319 T ATOM 2532 N N . GLU A 1 320 ? 67.101 -7.335 11.289 1.0 29.46 ? 320 GLU A N 1 Q76EI6 UNP 320 E ATOM 2533 C CA . GLU A 1 320 ? 67.537 -6.415 10.226 1.0 29.46 ? 320 GLU A CA 1 Q76EI6 UNP 320 E ATOM 2534 C C . GLU A 1 320 ? 67.378 -6.813 8.748 1.0 29.46 ? 320 GLU A C 1 Q76EI6 UNP 320 E ATOM 2535 C CB . GLU A 1 320 ? 68.937 -5.864 10.541 1.0 29.46 ? 320 GLU A CB 1 Q76EI6 UNP 320 E ATOM 2536 O O . GLU A 1 320 ? 67.909 -7.801 8.256 1.0 29.46 ? 320 GLU A O 1 Q76EI6 UNP 320 E ATOM 2537 C CG . GLU A 1 320 ? 68.908 -4.996 11.811 1.0 29.46 ? 320 GLU A CG 1 Q76EI6 UNP 320 E ATOM 2538 C CD . GLU A 1 320 ? 70.292 -4.458 12.187 1.0 29.46 ? 320 GLU A CD 1 Q76EI6 UNP 320 E ATOM 2539 O OE1 . GLU A 1 320 ? 70.354 -3.267 12.561 1.0 29.46 ? 320 GLU A OE1 1 Q76EI6 UNP 320 E ATOM 2540 O OE2 . GLU A 1 320 ? 71.256 -5.252 12.138 1.0 29.46 ? 320 GLU A OE2 1 Q76EI6 UNP 320 E ATOM 2541 N N . GLY A 1 321 ? 66.683 -5.940 8.008 1.0 31.94 ? 321 GLY A N 1 Q76EI6 UNP 321 G ATOM 2542 C CA . GLY A 1 321 ? 66.555 -5.997 6.552 1.0 31.94 ? 321 GLY A CA 1 Q76EI6 UNP 321 G ATOM 2543 C C . GLY A 1 321 ? 65.535 -4.986 6.033 1.0 31.94 ? 321 GLY A C 1 Q76EI6 UNP 321 G ATOM 2544 O O . GLY A 1 321 ? 64.337 -5.190 6.169 1.0 31.94 ? 321 GLY A O 1 Q76EI6 UNP 321 G ATOM 2545 N N . ALA A 1 322 ? 66.039 -3.876 5.504 1.0 33.74 ? 322 ALA A N 1 Q76EI6 UNP 322 A ATOM 2546 C CA . ALA A 1 322 ? 65.358 -2.623 5.206 1.0 33.74 ? 322 ALA A CA 1 Q76EI6 UNP 322 A ATOM 2547 C C . ALA A 1 322 ? 64.257 -2.641 4.124 1.0 33.74 ? 322 ALA A C 1 Q76EI6 UNP 322 A ATOM 2548 C CB . ALA A 1 322 ? 66.467 -1.635 4.818 1.0 33.74 ? 322 ALA A CB 1 Q76EI6 UNP 322 A ATOM 2549 O O . ALA A 1 322 ? 64.152 -3.523 3.275 1.0 33.74 ? 322 ALA A O 1 Q76EI6 UNP 322 A ATOM 2550 N N . GLN A 1 323 ? 63.489 -1.549 4.179 1.0 28.29 ? 323 GLN A N 1 Q76EI6 UNP 323 Q ATOM 2551 C CA . GLN A 1 323 ? 62.552 -1.007 3.199 1.0 28.29 ? 323 GLN A CA 1 Q76EI6 UNP 323 Q ATOM 2552 C C . GLN A 1 323 ? 63.125 -0.945 1.771 1.0 28.29 ? 323 GLN A C 1 Q76EI6 UNP 323 Q ATOM 2553 C CB . GLN A 1 323 ? 62.265 0.449 3.635 1.0 28.29 ? 323 GLN A CB 1 Q76EI6 UNP 323 Q ATOM 2554 O O . GLN A 1 323 ? 64.248 -0.488 1.574 1.0 28.29 ? 323 GLN A O 1 Q76EI6 UNP 323 Q ATOM 2555 C CG . GLN A 1 323 ? 61.521 0.603 4.975 1.0 28.29 ? 323 GLN A CG 1 Q76EI6 UNP 323 Q ATOM 2556 C CD . GLN A 1 323 ? 61.579 2.031 5.523 1.0 28.29 ? 323 GLN A CD 1 Q76EI6 UNP 323 Q ATOM 2557 N NE2 . GLN A 1 323 ? 60.490 2.571 6.025 1.0 28.29 ? 323 GLN A NE2 1 Q76EI6 UNP 323 Q ATOM 2558 O OE1 . GLN A 1 323 ? 62.606 2.684 5.550 1.0 28.29 ? 323 GLN A OE1 1 Q76EI6 UNP 323 Q ATOM 2559 N N . SER A 1 324 ? 62.288 -1.248 0.775 1.0 34.72 ? 324 SER A N 1 Q76EI6 UNP 324 S ATOM 2560 C CA . SER A 1 324 ? 62.366 -0.609 -0.541 1.0 34.72 ? 324 SER A CA 1 Q76EI6 UNP 324 S ATOM 2561 C C . SER A 1 324 ? 60.958 -0.286 -1.025 1.0 34.72 ? 324 SER A C 1 Q76EI6 UNP 324 S ATOM 2562 C CB . SER A 1 324 ? 63.122 -1.433 -1.581 1.0 34.72 ? 324 SER A CB 1 Q76EI6 UNP 324 S ATOM 2563 O O . SER A 1 324 ? 60.074 -1.139 -1.084 1.0 34.72 ? 324 SER A O 1 Q76EI6 UNP 324 S ATOM 2564 O OG . SER A 1 324 ? 63.376 -0.604 -2.703 1.0 34.72 ? 324 SER A OG 1 Q76EI6 UNP 324 S ATOM 2565 N N . SER A 1 325 ? 60.765 0.995 -1.288 1.0 34.98 ? 325 SER A N 1 Q76EI6 UNP 325 S ATOM 2566 C CA . SER A 1 325 ? 59.587 1.637 -1.843 1.0 34.98 ? 325 SER A CA 1 Q76EI6 UNP 325 S ATOM 2567 C C . SER A 1 325 ? 59.770 1.768 -3.349 1.0 34.98 ? 325 SER A C 1 Q76EI6 UNP 325 S ATOM 2568 C CB . SER A 1 325 ? 59.457 3.023 -1.191 1.0 34.98 ? 325 SER A CB 1 Q76EI6 UNP 325 S ATOM 2569 O O . SER A 1 325 ? 60.631 2.533 -3.775 1.0 34.98 ? 325 SER A O 1 Q76EI6 UNP 325 S ATOM 2570 O OG . SER A 1 325 ? 60.725 3.640 -1.036 1.0 34.98 ? 325 SER A OG 1 Q76EI6 UNP 325 S ATOM 2571 N N . ASP A 1 326 ? 58.937 1.084 -4.131 1.0 35.45 ? 326 ASP A N 1 Q76EI6 UNP 326 D ATOM 2572 C CA . ASP A 1 326 ? 58.886 1.263 -5.581 1.0 35.45 ? 326 ASP A CA 1 Q76EI6 UNP 326 D ATOM 2573 C C . ASP A 1 326 ? 57.720 2.180 -5.950 1.0 35.45 ? 326 ASP A C 1 Q76EI6 UNP 326 D ATOM 2574 C CB . ASP A 1 326 ? 58.869 -0.083 -6.316 1.0 35.45 ? 326 ASP A CB 1 Q76EI6 UNP 326 D ATOM 2575 O O . ASP A 1 326 ? 56.540 1.832 -5.872 1.0 35.45 ? 326 ASP A O 1 Q76EI6 UNP 326 D ATOM 2576 C CG . ASP A 1 326 ? 60.231 -0.792 -6.285 1.0 35.45 ? 326 ASP A CG 1 Q76EI6 UNP 326 D ATOM 2577 O OD1 . ASP A 1 326 ? 61.264 -0.101 -6.143 1.0 35.45 ? 326 ASP A OD1 1 Q76EI6 UNP 326 D ATOM 2578 O OD2 . ASP A 1 326 ? 60.223 -2.036 -6.402 1.0 35.45 ? 326 ASP A OD2 1 Q76EI6 UNP 326 D ATOM 2579 N N . PHE A 1 327 ? 58.101 3.397 -6.324 1.0 31.00 ? 327 PHE A N 1 Q76EI6 UNP 327 F ATOM 2580 C CA . PHE A 1 327 ? 57.293 4.391 -7.007 1.0 31.00 ? 327 PHE A CA 1 Q76EI6 UNP 327 F ATOM 2581 C C . PHE A 1 327 ? 57.720 4.335 -8.478 1.0 31.00 ? 327 PHE A C 1 Q76EI6 UNP 327 F ATOM 2582 C CB . PHE A 1 327 ? 57.575 5.766 -6.359 1.0 31.00 ? 327 PHE A CB 1 Q76EI6 UNP 327 F ATOM 2583 O O . PHE A 1 327 ? 58.868 4.650 -8.785 1.0 31.00 ? 327 PHE A O 1 Q76EI6 UNP 327 F ATOM 2584 C CG . PHE A 1 327 ? 56.404 6.726 -6.299 1.0 31.00 ? 327 PHE A CG 1 Q76EI6 UNP 327 F ATOM 2585 C CD1 . PHE A 1 327 ? 56.182 7.666 -7.324 1.0 31.00 ? 327 PHE A CD1 1 Q76EI6 UNP 327 F ATOM 2586 C CD2 . PHE A 1 327 ? 55.566 6.715 -5.169 1.0 31.00 ? 327 PHE A CD2 1 Q76EI6 UNP 327 F ATOM 2587 C CE1 . PHE A 1 327 ? 55.126 8.590 -7.213 1.0 31.00 ? 327 PHE A CE1 1 Q76EI6 UNP 327 F ATOM 2588 C CE2 . PHE A 1 327 ? 54.513 7.640 -5.056 1.0 31.00 ? 327 PHE A CE2 1 Q76EI6 UNP 327 F ATOM 2589 C CZ . PHE A 1 327 ? 54.294 8.580 -6.078 1.0 31.00 ? 327 PHE A CZ 1 Q76EI6 UNP 327 F ATOM 2590 N N . VAL A 1 328 ? 56.828 3.930 -9.385 1.0 39.98 ? 328 VAL A N 1 Q76EI6 UNP 328 V ATOM 2591 C CA . VAL A 1 328 ? 57.031 4.103 -10.830 1.0 39.98 ? 328 VAL A CA 1 Q76EI6 UNP 328 V ATOM 2592 C C . VAL A 1 328 ? 55.789 4.750 -11.423 1.0 39.98 ? 328 VAL A C 1 Q76EI6 UNP 328 V ATOM 2593 C CB . VAL A 1 328 ? 57.437 2.813 -11.569 1.0 39.98 ? 328 VAL A CB 1 Q76EI6 UNP 328 V ATOM 2594 O O . VAL A 1 328 ? 54.695 4.188 -11.432 1.0 39.98 ? 328 VAL A O 1 Q76EI6 UNP 328 V ATOM 2595 C CG1 . VAL A 1 328 ? 57.616 3.070 -13.074 1.0 39.98 ? 328 VAL A CG1 1 Q76EI6 UNP 328 V ATOM 2596 C CG2 . VAL A 1 328 ? 58.776 2.276 -11.041 1.0 39.98 ? 328 VAL A CG2 1 Q76EI6 UNP 328 V ATOM 2597 N N . THR A 1 329 ? 56.013 5.981 -11.856 1.0 29.19 ? 329 THR A N 1 Q76EI6 UNP 329 T ATOM 2598 C CA . THR A 1 329 ? 55.224 6.805 -12.766 1.0 29.19 ? 329 THR A CA 1 Q76EI6 UNP 329 T ATOM 2599 C C . THR A 1 329 ? 55.304 6.292 -14.202 1.0 29.19 ? 329 THR A C 1 Q76EI6 UNP 329 T ATOM 2600 C CB . THR A 1 329 ? 55.845 8.219 -12.786 1.0 29.19 ? 329 THR A CB 1 Q76EI6 UNP 329 T ATOM 2601 O O . THR A 1 329 ? 56.409 6.052 -14.683 1.0 29.19 ? 329 THR A O 1 Q76EI6 UNP 329 T ATOM 2602 C CG2 . THR A 1 329 ? 55.387 9.080 -11.613 1.0 29.19 ? 329 THR A CG2 1 Q76EI6 UNP 329 T ATOM 2603 O OG1 . THR A 1 329 ? 57.259 8.134 -12.697 1.0 29.19 ? 329 THR A OG1 1 Q76EI6 UNP 329 T ATOM 2604 N N . GLU A 1 330 ? 54.160 6.281 -14.887 1.0 40.86 ? 330 GLU A N 1 Q76EI6 UNP 330 E ATOM 2605 C CA . GLU A 1 330 ? 53.957 6.950 -16.185 1.0 40.86 ? 330 GLU A CA 1 Q76EI6 UNP 330 E ATOM 2606 C C . GLU A 1 330 ? 52.645 7.741 -16.133 1.0 40.86 ? 330 GLU A C 1 Q76EI6 UNP 330 E ATOM 2607 C CB . GLU A 1 330 ? 53.985 5.982 -17.383 1.0 40.86 ? 330 GLU A CB 1 Q76EI6 UNP 330 E ATOM 2608 O O . GLU A 1 330 ? 51.659 7.211 -15.561 1.0 40.86 ? 330 GLU A O 1 Q76EI6 UNP 330 E ATOM 2609 C CG . GLU A 1 330 ? 55.416 5.653 -17.847 1.0 40.86 ? 330 GLU A CG 1 Q76EI6 UNP 330 E ATOM 2610 C CD . GLU A 1 330 ? 55.457 4.960 -19.225 1.0 40.86 ? 330 GLU A CD 1 Q76EI6 UNP 330 E ATOM 2611 O OE1 . GLU A 1 330 ? 56.333 5.331 -20.044 1.0 40.86 ? 330 GLU A OE1 1 Q76EI6 UNP 330 E ATOM 2612 O OE2 . GLU A 1 330 ? 54.631 4.046 -19.466 1.0 40.86 ? 330 GLU A OE2 1 Q76EI6 UNP 330 E ATOM 2613 O OXT . GLU A 1 330 ? 52.702 8.916 -16.558 1.0 40.86 ? 330 GLU A OXT 1 Q76EI6 UNP 330 E # ciftools-java-ciftools-java-7.0.1/src/test/resources/ebi/000077500000000000000000000000001476632315300233505ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/test/resources/ebi/1acj.bcif000066400000000000000000007535351476632315300250350ustar00rootroot00000000000000encodermol*/ciftools cif2bcifversion0.3.0dataBlocksheader1ACJcategories9name_entrycolumnsnameiddataencodingkindStringArraydataEncodingkindByteArraytypestringData1ACJoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskrowCountname_citationcolumnsnameiddataencodingkindStringArraydataEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataprimary1offsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknametitledataencodingkindStringArraydataEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataQuaternary ligand binding to aromatic residues in the active-site gorge of acetylcholinesterase.Atomic Structure of Acetylcholinesterase from Torpedo Californica: A Prototypic Acetylcholine-Binding ProteinoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsets`mdatamasknamejournal_abbrevdataencodingkindStringArraydataEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringData$Proc. Natl. Acad. Sci. U.S.A.ScienceoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamejournal_volumedataencodingkindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypedataZmasknamepage_firstdataencodingkindDeltaorigin#GsrcTypekindIntegerPackingbyteCountisUnsigned§srcSizekindByteArraytypedata!masknamepage_lastdataencodingkindDeltaorigin#KsrcTypekindIntegerPackingbyteCountisUnsigned§srcSizekindByteArraytypedataܤmaskencodingkindByteArraytypedatanameyeardataencodingkindDeltaoriginɧsrcTypekindIntegerPackingbyteCountisUnsigned§srcSizekindByteArraytypedatamasknamejournal_id_ASTMdataencodingkindStringArraydataEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataPNASA6SCIEASoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamecountrydataencodingkindStringArraydataEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataUSoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamejournal_id_ISSNdataencodingkindStringArraydataEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringData0027-84240036-8075offsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsets datamasknamejournal_id_CSDdataencodingkindDeltaorigin(srcTypekindIntegerPackingbyteCountisUnsigned§srcSizekindByteArraytypedatamasknamebook_publisherdataencodingkindStringArraydataEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepdbx_database_id_PubMeddataencodingkindDeltaoriginisrcTypekindRunLengthsrcTypesrcSizekindByteArraytypedata_maskencodingkindByteArraytypedatanamepdbx_database_id_DOIdataencodingkindStringArraydataEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringData10.1073/pnas.90.19.9031offsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatarowCountname_citation_authorcolumnsnamecitation_iddataencodingkindStringArraydataEncodingkindRunLengthsrcTypesrcSizekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataprimary1offsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdata masknamenamedataencodingkindStringArraydataEncodingkindDeltaoriginsrcTypekindRunLengthsrcTypesrcSizekindIntegerPackingbyteCountisUnsigned§srcSize kindByteArraytypestringDataٚHarel, M.Schalk, I.Ehret-Sabatier, L.Bouet, F.Goeldner, M.Hirth, C.Axelsen, P.H.Silman, I.Sussman, J.L.Sussman, J.Frolow, F.Oefner, C.Goldman, A.Toker, L.offsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsets  data   masknameordinaldataencodingkindDeltaoriginsrcTypekindRunLengthsrcTypesrcSizekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypedatamasknameidentifier_ORCIDdataencodingkindStringArraydataEncodingkindRunLengthsrcTypesrcSizekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindRunLengthsrcTypesrcSizekindByteArraytypedatarowCountname_cellcolumnsnameentry_iddataencodingkindStringArraydataEncodingkindByteArraytypestringData1ACJoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamelength_adataencodingkindFixedPointfactor srcType!kindDeltaoriginqsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypedatamasknamelength_bdataencodingkindFixedPointfactor srcType!kindDeltaoriginqsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypedatamasknamelength_cdataencodingkindFixedPointfactor srcType!kindDeltaoriginesrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypedatamasknameangle_alphadataencodingkindFixedPointfactor srcType!kindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypedatamasknameangle_betadataencodingkindFixedPointfactor srcType!kindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypedatamasknameangle_gammadataencodingkindFixedPointfactor srcType!kindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypedatamasknameZ_PDBdataencodingkindByteArraytypedatamasknamepdbx_unique_axisdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamelength_a_esddataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamelength_b_esddataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamelength_c_esddataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanameangle_alpha_esddataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanameangle_beta_esddataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanameangle_gamma_esddataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatarowCountname_symmetrycolumnsnameentry_iddataencodingkindStringArraydataEncodingkindByteArraytypestringData1ACJoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamespace_group_name_H-MdataencodingkindStringArraydataEncodingkindByteArraytypestringDataP 31 2 1offsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamepdbx_full_space_group_name_H-MdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamecell_settingdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanameInt_Tables_numberdataencodingkindByteArraytypedatamasknamespace_group_name_HalldataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatarowCountname_entitycolumnsnameiddataencodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypedatamasknametypedataencodingkindStringArraydataEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDatapolymernon-polymerwateroffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsets datamasknamesrc_methoddataencodingkindStringArraydataEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDatamansynnatoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamepdbx_descriptiondataencodingkindStringArraydataEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringData ACETYLCHOLINESTERASETACRINEwateroffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknameformula_weightdataencodingkindFixedPointfactorsrcType!kindDeltaoriginħsrcTypekindByteArraytypedata 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7maskencodingkindRunLengthsrcTypesrcSize6kindByteArraytypedata1rowCount6ciftools-java-ciftools-java-7.0.1/src/test/resources/encoding-hint/000077500000000000000000000000001476632315300253375ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/test/resources/encoding-hint/hint1.json000066400000000000000000000005311476632315300272540ustar00rootroot00000000000000[ { "categoryName": "atom_site", "columnName": "Cartn_x", "encoding": "pack", "precision": 1 }, { "categoryName": "atom_site", "columnName": "Cartn_y", "encoding": "rle", "precision": 2 }, { "categoryName": "atom_site", "columnName": "Cartn_z", "encoding": "delta", "precision": 3 } ] ciftools-java-ciftools-java-7.0.1/src/test/resources/encoding-hint/hint2.json000066400000000000000000000004771476632315300272660ustar00rootroot00000000000000[ { "categoryName": "atom_site", "columnName": "Cartn_x", "encoding": "rle", "precision": 1 }, { "categoryName": "atom_site", "columnName": "Cartn_y", "precision": 3 }, { "categoryName": "atom_site", "columnName": "Cartn_z", "encoding": "pack", "precision": 5 } ]ciftools-java-ciftools-java-7.0.1/src/test/resources/non-mmcif/000077500000000000000000000000001476632315300244745ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/test/resources/non-mmcif/867861-core.cif000066400000000000000000000755171476632315300267070ustar00rootroot00000000000000####################################################################### # # This file contains crystal structure data downloaded from the # Cambridge Structural Database (CSD) hosted by the Cambridge # Crystallographic Data Centre (CCDC). # # Full information about CCDC data access policies and citation # guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 # # Audit and citation data items may have been added by the CCDC. # Please retain this information to preserve the provenance of # this file and to allow appropriate attribution of the data. # ####################################################################### data_n1379 _audit_block_doi 10.5517/ccy42jn _database_code_depnum_ccdc_archive 'CCDC 867861' loop_ _citation_id _citation_doi _citation_year 1 10.1002/chem.201202070 2012 _audit_update_record ; 2012-02-20 deposited with the CCDC. 2016-10-08 downloaded from the CCDC. ; _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C76 H90 N10 O14 4(C2 F3 O2) 4(C2 H3 N)' _chemical_formula_sum 'C92 H102 F12 N14 O22' _chemical_formula_weight 1983.88 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 11.0829(8) _cell_length_b 14.6829(10) _cell_length_c 16.8532(17) _cell_angle_alpha 105.728(6) _cell_angle_beta 100.310(6) _cell_angle_gamma 110.620(4) _cell_volume 2353.3(3) _cell_formula_units_Z 1 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 5934 _cell_measurement_theta_min 2.86 _cell_measurement_theta_max 64.30 _exptl_crystal_description plate _exptl_crystal_colour violet _exptl_crystal_size_max 0.57 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.400 _exptl_crystal_density_method ? _exptl_crystal_F_000 1036 _exptl_absorpt_coefficient_mu 0.995 _exptl_absorpt_correction_type integration _exptl_absorpt_correction_T_min 0.6022 _exptl_absorpt_correction_T_max 0.9482 _exptl_absorpt_process_details 'XPREP, face-indexed' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 1.54178 _diffrn_radiation_type CuK\a _diffrn_radiation_source microsource _diffrn_radiation_monochromator 'Quazar optics' _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 16613 _diffrn_reflns_av_R_equivalents 0.1477 _diffrn_reflns_av_sigmaI/netI 0.1112 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 2.86 _diffrn_reflns_theta_max 64.94 _reflns_number_total 7680 _reflns_number_gt 5560 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. Rigid bond restraints (esd 0.002) were imposed on the displacement parameters, as well as restraints on similar amplitudes (esd 0.002) separated by less than 1.7 Ang. on C27, C29, and N102. Distance restraints were refined on the bond between C28 and C29. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1912P)^2^+4.8134P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 7680 _refine_ls_number_parameters 633 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.1349 _refine_ls_R_factor_gt 0.1101 _refine_ls_wR_factor_ref 0.3402 _refine_ls_wR_factor_gt 0.3102 _refine_ls_goodness_of_fit_ref 1.089 _refine_ls_restrained_S_all 1.096 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1 C -0.3373(4) -0.2086(3) -0.2547(3) 0.0229(10) Uani 1 1 d . . . H1 H -0.3820 -0.2827 -0.2795 0.027 Uiso 1 1 calc R . . C2 C -0.1956(4) -0.0511(3) -0.2602(3) 0.0215(10) Uani 1 1 d . . . H2 H -0.1401 -0.0147 -0.2886 0.026 Uiso 1 1 calc R . . C3 C -0.3583(4) -0.1574(3) -0.1814(3) 0.0213(9) Uani 1 1 d . . . H3 H -0.4168 -0.1960 -0.1558 0.026 Uiso 1 1 calc R . . C4 C -0.2146(4) 0.0039(3) -0.1873(3) 0.0180(9) Uani 1 1 d . . . H4 H -0.1736 0.0780 -0.1660 0.022 Uiso 1 1 calc R . . C5 C -0.2943(4) -0.0488(3) -0.1440(3) 0.0163(9) Uani 1 1 d . . . C6 C -0.3053(4) 0.0091(3) -0.0600(3) 0.0170(9) Uani 1 1 d . . . C7 C -0.3538(4) -0.0444(3) -0.0071(3) 0.0193(9) Uani 1 1 d . . . H7 H -0.3850 -0.1181 -0.0264 0.023 Uiso 1 1 calc R . . C8 C -0.2620(4) 0.1168(3) -0.0291(3) 0.0194(9) Uani 1 1 d . . . H8 H -0.2304 0.1553 -0.0640 0.023 Uiso 1 1 calc R . . C9 C -0.3563(4) 0.0094(3) 0.0725(3) 0.0218(10) Uani 1 1 d . . . H9 H -0.3904 -0.0276 0.1077 0.026 Uiso 1 1 calc R . . C10 C -0.2648(4) 0.1679(3) 0.0515(3) 0.0190(9) Uani 1 1 d . . . H10 H -0.2340 0.2416 0.0724 0.023 Uiso 1 1 calc R . . C11 C -0.3024(4) 0.1707(4) 0.1919(3) 0.0227(10) Uani 1 1 d . . . H11A H -0.3772 0.1277 0.2088 0.027 Uiso 1 1 calc R . . H11B H -0.3094 0.2371 0.1964 0.027 Uiso 1 1 calc R . . C12 C -0.1670(4) 0.1920(3) 0.2509(2) 0.0184(9) Uani 1 1 d . . . C13 C -0.1547(5) 0.1179(4) 0.2849(3) 0.0223(10) Uani 1 1 d . . . H13 H -0.2328 0.0589 0.2788 0.027 Uiso 1 1 calc R . . C14 C -0.0541(4) 0.2821(3) 0.2667(2) 0.0204(9) Uani 1 1 d . . . H14 H -0.0631 0.3352 0.2475 0.024 Uiso 1 1 calc R . . C15 C -0.0272(5) 0.1313(4) 0.3277(3) 0.0231(10) Uani 1 1 d . . . H15 H -0.0192 0.0806 0.3506 0.028 Uiso 1 1 calc R . . C16 C 0.0731(4) 0.2946(3) 0.3110(2) 0.0195(9) Uani 1 1 d . . . C17 C 0.0890(4) 0.2163(3) 0.3381(2) 0.0204(10) Uani 1 1 d . . . C18 C 0.2252(5) 0.2149(4) 0.3687(3) 0.0273(11) Uani 1 1 d . . . H18A H 0.2965 0.2872 0.3968 0.033 Uiso 1 1 calc R . . H18B H 0.2237 0.1802 0.4116 0.033 Uiso 1 1 calc R . . C19 C 0.2862(4) 0.4582(4) 0.3974(3) 0.0247(10) Uani 1 1 d . . . H19 H 0.3032 0.4532 0.4530 0.030 Uiso 1 1 calc R . . C20 C 0.3577(5) 0.5371(4) 0.3739(3) 0.0279(11) Uani 1 1 d . . . C21 C 0.4805(5) 0.6358(4) 0.4267(3) 0.0333(12) Uani 1 1 d . . . H21A H 0.4882 0.6869 0.3975 0.040 Uiso 1 1 calc R . . H21B H 0.4699 0.6656 0.4837 0.040 Uiso 1 1 calc R . . C22 C 0.6303(6) 0.5857(4) 0.3599(3) 0.0374(12) Uani 1 1 d . . . H22A H 0.6523 0.6416 0.3355 0.045 Uiso 1 1 calc R . . H22B H 0.5494 0.5242 0.3176 0.045 Uiso 1 1 calc R . . C23 C 0.7460(6) 0.5575(5) 0.3762(4) 0.0413(13) Uani 1 1 d . . . H23A H 0.7730 0.5406 0.3231 0.050 Uiso 1 1 calc R . . H23B H 0.8246 0.6169 0.4226 0.050 Uiso 1 1 calc R . . C24 C 0.7952(6) 0.4206(5) 0.3967(4) 0.0496(16) Uani 1 1 d . . . H24A H 0.8893 0.4743 0.4264 0.060 Uiso 1 1 calc R . . H24B H 0.7870 0.3874 0.3353 0.060 Uiso 1 1 calc R . . C25 C 0.7663(11) 0.3428(7) 0.4361(4) 0.074(3) Uani 1 1 d . . . H25A H 0.8372 0.3165 0.4378 0.089 Uiso 1 1 calc R . . H25B H 0.7691 0.3754 0.4965 0.089 Uiso 1 1 calc R . . C26 C 0.6441(8) 0.1838(7) 0.4342(5) 0.071(2) Uani 1 1 d . . . H26A H 0.7153 0.1600 0.4249 0.085 Uiso 1 1 calc R . . H26B H 0.6577 0.2137 0.4970 0.085 Uiso 1 1 calc R . . C27 C 0.5204(10) 0.1080(8) 0.3921(7) 0.125(5) Uani 1 1 d . . . H27A H 0.5220 0.0408 0.3913 0.150 Uiso 1 1 calc R . . H27B H 0.4964 0.1039 0.3313 0.150 Uiso 1 1 calc R . . C28 C 0.3730(9) 0.0886(7) 0.4988(5) 0.097(4) Uani 1 1 d D . . H28A H 0.4284 0.0506 0.5097 0.116 Uiso 1 1 calc R . . H28B H 0.4078 0.1526 0.5510 0.116 Uiso 1 1 calc R . . C29 C 0.2559(11) 0.033(2) 0.4964(8) 0.281(16) Uani 1 1 d D . . H29A H 0.2452 0.0690 0.5518 0.337 Uiso 1 1 calc R . . H29B H 0.2589 -0.0322 0.5000 0.337 Uiso 1 1 calc R . . C30 C 0.0569(12) -0.1026(9) 0.4169(5) 0.089(3) Uani 1 1 d . . . H30A H 0.0442 -0.1134 0.4708 0.107 Uiso 1 1 calc R . . H30B H 0.1035 -0.1448 0.3928 0.107 Uiso 1 1 calc R . . C31 C -0.0702(10) -0.1360(6) 0.3569(6) 0.083(3) Uani 1 1 d . . . H31A H -0.1307 -0.2064 0.3530 0.100 Uiso 1 1 calc R . . H31B H -0.1113 -0.0878 0.3776 0.100 Uiso 1 1 calc R . . C32 C -0.1964(9) -0.1774(5) 0.2168(5) 0.067(2) Uani 1 1 d . . . H32A H -0.2564 -0.2441 0.2195 0.080 Uiso 1 1 calc R . . H32B H -0.2342 -0.1258 0.2343 0.080 Uiso 1 1 calc R . . C33 C -0.1881(7) -0.1926(5) 0.1297(4) 0.0593(19) Uani 1 1 d . . . H33A H -0.2803 -0.2327 0.0880 0.071 Uiso 1 1 calc R . . H33B H -0.1354 -0.2340 0.1169 0.071 Uiso 1 1 calc R . . C34 C -0.0909(4) -0.0989(4) 0.0440(3) 0.0231(10) Uani 1 1 d . . . C35 C -0.1178(5) -0.1907(4) -0.0206(3) 0.0290(11) Uani 1 1 d . . . H35 H -0.1660 -0.2560 -0.0162 0.035 Uiso 1 1 calc R . . C36 C -0.0214(4) -0.0005(3) 0.0371(3) 0.0182(9) Uani 1 1 d . . . C37 C 0.0055(4) 0.0950(3) 0.1019(3) 0.0212(10) Uani 1 1 d . . . H37 H -0.0240 0.0948 0.1515 0.025 Uiso 1 1 calc R . . C38 C 0.0734(4) 0.1868(4) 0.0931(3) 0.0249(10) Uani 1 1 d . . . H38 H 0.0914 0.2503 0.1372 0.030 Uiso 1 1 calc R . . N1 N -0.2553(3) -0.1567(3) -0.2921(2) 0.0202(8) Uani 1 1 d . . . N2 N -0.3112(3) 0.1137(3) 0.1013(2) 0.0181(8) Uani 1 1 d . . . N3 N 0.1854(4) 0.3880(3) 0.3242(2) 0.0221(8) Uani 1 1 d . . . N4 N 0.1947(4) 0.4236(3) 0.2574(2) 0.0281(9) Uani 1 1 d . . . N5 N 0.2991(4) 0.5136(3) 0.2881(3) 0.0315(10) Uani 1 1 d . . . O1 O 0.6028(3) 0.6210(3) 0.4395(2) 0.0301(8) Uani 1 1 d . . . O2 O 0.7045(4) 0.4689(3) 0.4018(2) 0.0429(10) Uani 1 1 d . . . O3 O 0.6381(7) 0.2580(4) 0.3907(4) 0.0743(17) Uani 1 1 d . . . O4 O 0.4041(4) 0.1218(3) 0.4321(2) 0.0412(10) Uani 1 1 d . . . O5 O 0.1363(5) 0.0023(6) 0.4355(3) 0.0786(19) Uani 1 1 d . . . O6 O -0.0597(6) -0.1394(4) 0.2749(3) 0.0757(17) Uani 1 1 d . . . O7 O -0.1244(3) -0.0939(3) 0.1185(2) 0.0320(8) Uani 1 1 d . . . C101 C 0.6294(5) 0.3676(4) 0.1211(3) 0.0286(11) Uani 1 1 d . . . C102 C 0.5798(8) 0.4458(5) 0.1022(5) 0.066(2) Uani 1 1 d . . . C103 C 0.5077(5) 0.8961(4) 0.2466(3) 0.0342(12) Uani 1 1 d . . . C104 C 0.3819(8) 0.8078(6) 0.2433(5) 0.077(3) Uani 1 1 d . . . C105 C 0.0707(7) 0.4215(5) 0.0313(4) 0.0516(16) Uani 1 1 d . . . C106 C 0.2104(7) 0.4969(6) 0.0645(5) 0.066(2) Uani 1 1 d . . . H10A H 0.2627 0.4718 0.0303 0.099 Uiso 1 1 calc R . . H10B H 0.2471 0.5066 0.1251 0.099 Uiso 1 1 calc R . . H10C H 0.2161 0.5637 0.0606 0.099 Uiso 1 1 calc R . . C107 C 0.0569(7) 0.6249(7) 0.2999(5) 0.071(2) Uani 1 1 d . . . C108 C 0.0316(8) 0.5978(7) 0.2128(5) 0.077(2) Uani 1 1 d . . . H10D H 0.0994 0.5753 0.1954 0.115 Uiso 1 1 calc R . . H10E H 0.0360 0.6581 0.1969 0.115 Uiso 1 1 calc R . . H10F H -0.0588 0.5404 0.1833 0.115 Uiso 1 1 calc R . . O101 O 0.5421(4) 0.2774(3) 0.0882(3) 0.0463(10) Uani 1 1 d . . . O102 O 0.7472(4) 0.4014(3) 0.1666(3) 0.0485(11) Uani 1 1 d . . . O103 O 0.4882(4) 0.9389(3) 0.1955(2) 0.0356(9) Uani 1 1 d . . . O104 O 0.6107(4) 0.9176(3) 0.3029(3) 0.0517(11) Uani 1 1 d . . . F101 F 0.4877(8) 0.4530(7) 0.1408(4) 0.148(3) Uani 1 1 d . . . F102 F 0.5188(6) 0.4177(4) 0.0191(3) 0.105(2) Uani 1 1 d . . . F103 F 0.6733(8) 0.5407(3) 0.1298(5) 0.160(4) Uani 1 1 d . . . F104 F 0.2811(5) 0.7655(4) 0.1734(3) 0.098(2) Uani 1 1 d . . . F105 F 0.3328(8) 0.8406(9) 0.3070(4) 0.233(7) Uani 1 1 d . . . F106 F 0.4002(9) 0.7351(6) 0.2617(7) 0.224(6) Uani 1 1 d . . . N101 N -0.0392(7) 0.3613(5) 0.0045(4) 0.0715(19) Uani 1 1 d . . . N102 N 0.0774(10) 0.6479(13) 0.3716(6) 0.185(7) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.015(2) 0.023(2) 0.022(2) -0.0003(18) -0.0032(18) 0.0097(17) C2 0.021(2) 0.032(2) 0.012(2) 0.0047(17) -0.0022(17) 0.0168(19) C3 0.0099(19) 0.030(2) 0.021(2) 0.0059(18) -0.0007(17) 0.0104(17) C4 0.017(2) 0.027(2) 0.0111(19) 0.0045(16) -0.0012(16) 0.0157(18) C5 0.0087(18) 0.025(2) 0.0134(19) 0.0028(16) -0.0032(15) 0.0121(16) C6 0.0075(18) 0.031(2) 0.014(2) 0.0067(17) -0.0017(15) 0.0130(17) C7 0.0074(18) 0.029(2) 0.019(2) 0.0047(17) 0.0003(16) 0.0093(17) C8 0.0135(19) 0.028(2) 0.013(2) 0.0039(17) -0.0035(16) 0.0120(17) C9 0.013(2) 0.031(2) 0.020(2) 0.0072(18) 0.0012(17) 0.0105(18) C10 0.0112(19) 0.029(2) 0.018(2) 0.0066(17) 0.0025(16) 0.0122(17) C11 0.019(2) 0.038(2) 0.014(2) 0.0056(18) 0.0059(17) 0.0178(19) C12 0.019(2) 0.029(2) 0.0068(18) -0.0007(16) 0.0013(16) 0.0169(18) C13 0.024(2) 0.030(2) 0.013(2) 0.0023(17) 0.0047(18) 0.0159(19) C14 0.027(2) 0.027(2) 0.0079(19) -0.0015(16) 0.0012(17) 0.0200(19) C15 0.030(2) 0.034(2) 0.012(2) 0.0056(17) 0.0059(18) 0.023(2) C16 0.023(2) 0.028(2) 0.0057(18) -0.0018(16) 0.0027(16) 0.0154(19) C17 0.024(2) 0.032(2) 0.0063(18) -0.0012(16) 0.0008(16) 0.0209(19) C18 0.028(2) 0.040(3) 0.010(2) -0.0024(18) -0.0038(18) 0.025(2) C19 0.023(2) 0.034(2) 0.012(2) -0.0015(18) -0.0024(17) 0.017(2) C20 0.024(2) 0.031(2) 0.019(2) 0.0008(19) -0.0030(19) 0.011(2) C21 0.027(3) 0.034(3) 0.028(3) -0.001(2) 0.001(2) 0.014(2) C22 0.038(3) 0.046(3) 0.027(3) 0.011(2) 0.010(2) 0.018(2) C23 0.039(3) 0.054(3) 0.033(3) 0.012(3) 0.015(2) 0.022(3) C24 0.051(3) 0.061(4) 0.034(3) -0.002(3) 0.006(3) 0.038(3) C25 0.145(8) 0.082(5) 0.039(4) 0.023(4) 0.042(5) 0.090(6) C26 0.068(5) 0.096(6) 0.055(4) 0.020(4) 0.007(4) 0.053(5) C27 0.105(7) 0.115(7) 0.120(8) -0.033(6) -0.051(6) 0.106(7) C28 0.082(6) 0.105(6) 0.049(4) 0.052(4) -0.036(4) -0.012(5) C29 0.074(7) 0.62(4) 0.114(10) 0.252(18) 0.001(7) 0.029(14) C30 0.149(9) 0.141(9) 0.054(5) 0.065(5) 0.057(6) 0.113(8) C31 0.110(7) 0.062(5) 0.082(6) 0.050(4) 0.030(5) 0.021(5) C32 0.094(6) 0.046(4) 0.061(4) 0.021(3) 0.040(4) 0.021(4) C33 0.056(4) 0.048(4) 0.046(4) 0.013(3) 0.018(3) -0.007(3) C34 0.014(2) 0.035(2) 0.014(2) 0.0059(18) -0.0019(17) 0.0096(18) C35 0.025(2) 0.032(2) 0.021(2) 0.0050(19) -0.0033(19) 0.010(2) C36 0.0082(18) 0.030(2) 0.0130(19) 0.0013(17) -0.0030(15) 0.0125(17) C37 0.017(2) 0.032(2) 0.013(2) -0.0004(17) -0.0039(16) 0.0181(19) C38 0.024(2) 0.029(2) 0.016(2) -0.0031(18) -0.0035(18) 0.017(2) N1 0.0187(18) 0.032(2) 0.0087(16) -0.0003(14) -0.0050(14) 0.0193(16) N2 0.0109(16) 0.033(2) 0.0095(16) 0.0031(14) -0.0003(13) 0.0141(15) N3 0.0216(18) 0.030(2) 0.0120(17) -0.0001(15) -0.0016(14) 0.0163(16) N4 0.029(2) 0.029(2) 0.0150(18) 0.0034(16) -0.0032(16) 0.0089(17) N5 0.033(2) 0.032(2) 0.021(2) 0.0036(17) -0.0041(17) 0.0140(18) O1 0.0235(17) 0.0363(18) 0.0205(16) 0.0026(14) 0.0003(13) 0.0105(14) O2 0.054(2) 0.060(2) 0.031(2) 0.0152(18) 0.0199(18) 0.040(2) O3 0.137(5) 0.064(3) 0.083(4) 0.044(3) 0.084(4) 0.073(4) O4 0.0309(19) 0.049(2) 0.043(2) 0.0191(18) -0.0025(16) 0.0215(17) O5 0.045(3) 0.155(6) 0.048(3) 0.062(3) 0.024(2) 0.031(3) O6 0.093(4) 0.048(3) 0.058(3) 0.026(2) -0.016(3) 0.012(3) O7 0.0255(17) 0.045(2) 0.0179(16) 0.0091(14) 0.0051(14) 0.0090(15) C101 0.033(3) 0.030(3) 0.021(2) 0.0047(19) 0.011(2) 0.014(2) C102 0.082(5) 0.053(4) 0.047(4) 0.000(3) -0.010(4) 0.039(4) C103 0.041(3) 0.035(3) 0.021(2) 0.008(2) -0.002(2) 0.017(2) C104 0.073(5) 0.069(5) 0.048(4) 0.042(4) -0.023(4) -0.012(4) C105 0.055(4) 0.045(3) 0.055(4) 0.018(3) 0.001(3) 0.028(3) C106 0.057(4) 0.060(4) 0.070(5) 0.018(4) 0.001(4) 0.026(4) C107 0.041(4) 0.113(7) 0.059(5) 0.035(4) 0.016(3) 0.028(4) C108 0.057(4) 0.081(5) 0.061(5) 0.019(4) 0.011(4) 0.003(4) O101 0.033(2) 0.038(2) 0.060(3) 0.0192(19) 0.0048(19) 0.0098(17) O102 0.041(2) 0.038(2) 0.053(2) 0.0099(18) -0.0001(19) 0.0125(18) O103 0.038(2) 0.043(2) 0.0269(18) 0.0176(16) 0.0086(15) 0.0154(17) O104 0.043(2) 0.055(2) 0.045(2) 0.023(2) -0.0085(19) 0.0130(19) F101 0.159(6) 0.220(8) 0.099(4) 0.007(5) 0.016(4) 0.166(7) F102 0.148(5) 0.067(3) 0.074(3) 0.030(2) -0.031(3) 0.045(3) F103 0.177(7) 0.030(2) 0.180(6) 0.007(3) -0.087(5) 0.030(3) F104 0.073(3) 0.084(3) 0.072(3) 0.054(2) -0.037(2) -0.028(2) F105 0.132(6) 0.291(12) 0.076(4) 0.035(6) 0.034(4) -0.108(8) F106 0.161(7) 0.104(5) 0.286(11) 0.146(7) -0.127(7) -0.041(5) N101 0.063(4) 0.050(3) 0.082(4) 0.025(3) -0.013(3) 0.018(3) N102 0.077(6) 0.35(2) 0.072(6) 0.079(9) 0.015(5) 0.027(9) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1 N1 1.334(6) . ? C1 C3 1.367(6) . ? C1 H1 0.9500 . ? C2 N1 1.353(6) . ? C2 C4 1.371(6) . ? C2 H2 0.9500 . ? C3 C5 1.394(6) . ? C3 H3 0.9500 . ? C4 C5 1.403(6) . ? C4 H4 0.9500 . ? C5 C6 1.490(6) . ? C6 C8 1.390(6) . ? C6 C7 1.397(6) . ? C7 C9 1.371(6) . ? C7 H7 0.9500 . ? C8 C10 1.375(6) . ? C8 H8 0.9500 . ? C9 N2 1.342(6) . ? C9 H9 0.9500 . ? C10 N2 1.352(6) . ? C10 H10 0.9500 . ? C11 N2 1.497(5) . ? C11 C12 1.517(6) . ? C11 H11A 0.9900 . ? C11 H11B 0.9900 . ? C12 C14 1.382(6) . ? C12 C13 1.396(6) . ? C13 C15 1.384(6) . ? C13 H13 0.9500 . ? C14 C16 1.395(6) . ? C14 H14 0.9500 . ? C15 C17 1.383(7) . ? C15 H15 0.9500 . ? C16 C17 1.400(6) . ? C16 N3 1.418(6) . ? C17 C18 1.515(6) . ? C18 N1 1.505(5) 2 ? C18 H18A 0.9900 . ? C18 H18B 0.9900 . ? C19 N3 1.356(5) . ? C19 C20 1.357(7) . ? C19 H19 0.9500 . ? C20 N5 1.366(6) . ? C20 C21 1.491(6) . ? C21 O1 1.435(6) . ? C21 H21A 0.9900 . ? C21 H21B 0.9900 . ? C22 O1 1.429(6) . ? C22 C23 1.484(8) . ? C22 H22A 0.9900 . ? C22 H22B 0.9900 . ? C23 O2 1.431(7) . ? C23 H23A 0.9900 . ? C23 H23B 0.9900 . ? C24 O2 1.420(7) . ? C24 C25 1.442(11) . ? C24 H24A 0.9900 . ? C24 H24B 0.9900 . ? C25 O3 1.416(11) . ? C25 H25A 0.9900 . ? C25 H25B 0.9900 . ? C26 C27 1.331(12) . ? C26 O3 1.481(9) . ? C26 H26A 0.9900 . ? C26 H26B 0.9900 . ? C27 O4 1.605(11) . ? C27 H27A 0.9900 . ? C27 H27B 0.9900 . ? C28 C29 1.252(12) . ? C28 O4 1.391(8) . ? C28 H28A 0.9900 . ? C28 H28B 0.9900 . ? C29 O5 1.361(11) . ? C29 H29A 0.9900 . ? C29 H29B 0.9900 . ? C30 O5 1.388(12) . ? C30 C31 1.407(13) . ? C30 H30A 0.9900 . ? C30 H30B 0.9900 . ? C31 O6 1.396(10) . ? C31 H31A 0.9900 . ? C31 H31B 0.9900 . ? C32 C33 1.449(9) . ? C32 O6 1.464(10) . ? C32 H32A 0.9900 . ? C32 H32B 0.9900 . ? C33 O7 1.453(7) . ? C33 H33A 0.9900 . ? C33 H33B 0.9900 . ? C34 O7 1.362(5) . ? C34 C35 1.377(7) . ? C34 C36 1.425(7) . ? C35 C38 1.404(7) 2 ? C35 H35 0.9500 . ? C36 C36 1.417(9) 2 ? C36 C37 1.417(6) . ? C37 C38 1.356(7) . ? C37 H37 0.9500 . ? C38 C35 1.404(7) 2 ? C38 H38 0.9500 . ? N1 C18 1.505(5) 2 ? N3 N4 1.370(5) . ? N4 N5 1.300(6) . ? C101 O101 1.227(6) . ? C101 O102 1.232(6) . ? C101 C102 1.518(9) . ? C102 F103 1.301(9) . ? C102 F102 1.318(8) . ? C102 F101 1.324(11) . ? C103 O104 1.224(6) . ? C103 O103 1.227(6) . ? C103 C104 1.512(9) . ? C104 F106 1.260(10) . ? C104 F104 1.290(7) . ? C104 F105 1.341(14) . ? C105 N101 1.139(9) . ? C105 C106 1.443(10) . ? C106 H10A 0.9800 . ? C106 H10B 0.9800 . ? C106 H10C 0.9800 . ? C107 N102 1.118(11) . ? C107 C108 1.360(11) . ? C108 H10D 0.9800 . ? C108 H10E 0.9800 . ? C108 H10F 0.9800 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N1 C1 C3 121.3(4) . . ? N1 C1 H1 119.3 . . ? C3 C1 H1 119.3 . . ? N1 C2 C4 120.4(4) . . ? N1 C2 H2 119.8 . . ? C4 C2 H2 119.8 . . ? C1 C3 C5 120.4(4) . . ? C1 C3 H3 119.8 . . ? C5 C3 H3 119.8 . . ? C2 C4 C5 120.4(4) . . ? C2 C4 H4 119.8 . . ? C5 C4 H4 119.8 . . ? C3 C5 C4 116.9(4) . . ? C3 C5 C6 121.8(4) . . ? C4 C5 C6 121.2(4) . . ? C8 C6 C7 117.6(4) . . ? C8 C6 C5 122.4(4) . . ? C7 C6 C5 119.9(4) . . ? C9 C7 C6 120.1(4) . . ? C9 C7 H7 120.0 . . ? C6 C7 H7 120.0 . . ? C10 C8 C6 120.4(4) . . ? C10 C8 H8 119.8 . . ? C6 C8 H8 119.8 . . ? N2 C9 C7 120.9(4) . . ? N2 C9 H9 119.5 . . ? C7 C9 H9 119.5 . . ? N2 C10 C8 120.3(4) . . ? N2 C10 H10 119.8 . . ? C8 C10 H10 119.8 . . ? N2 C11 C12 107.7(3) . . ? N2 C11 H11A 110.2 . . ? C12 C11 H11A 110.2 . . ? N2 C11 H11B 110.2 . . ? C12 C11 H11B 110.2 . . ? H11A C11 H11B 108.5 . . ? C14 C12 C13 119.9(4) . . ? C14 C12 C11 120.0(4) . . ? C13 C12 C11 120.0(4) . . ? C15 C13 C12 119.2(4) . . ? C15 C13 H13 120.4 . . ? C12 C13 H13 120.4 . . ? C12 C14 C16 119.7(4) . . ? C12 C14 H14 120.2 . . ? C16 C14 H14 120.2 . . ? C17 C15 C13 122.1(4) . . ? C17 C15 H15 118.9 . . ? C13 C15 H15 118.9 . . ? C14 C16 C17 121.1(4) . . ? C14 C16 N3 117.0(4) . . ? C17 C16 N3 121.8(4) . . ? C15 C17 C16 117.5(4) . . ? C15 C17 C18 119.0(4) . . ? C16 C17 C18 123.2(4) . . ? N1 C18 C17 109.0(3) 2 . ? N1 C18 H18A 109.9 2 . ? C17 C18 H18A 109.9 . . ? N1 C18 H18B 109.9 2 . ? C17 C18 H18B 109.9 . . ? H18A C18 H18B 108.3 . . ? N3 C19 C20 105.0(4) . . ? N3 C19 H19 127.5 . . ? C20 C19 H19 127.5 . . ? C19 C20 N5 108.7(4) . . ? C19 C20 C21 129.7(4) . . ? N5 C20 C21 121.6(5) . . ? O1 C21 C20 113.0(4) . . ? O1 C21 H21A 109.0 . . ? C20 C21 H21A 109.0 . . ? O1 C21 H21B 109.0 . . ? C20 C21 H21B 109.0 . . ? H21A C21 H21B 107.8 . . ? O1 C22 C23 109.1(4) . . ? O1 C22 H22A 109.9 . . ? C23 C22 H22A 109.9 . . ? O1 C22 H22B 109.9 . . ? C23 C22 H22B 109.9 . . ? H22A C22 H22B 108.3 . . ? O2 C23 C22 108.0(5) . . ? O2 C23 H23A 110.1 . . ? C22 C23 H23A 110.1 . . ? O2 C23 H23B 110.1 . . ? C22 C23 H23B 110.1 . . ? H23A C23 H23B 108.4 . . ? O2 C24 C25 110.9(6) . . ? O2 C24 H24A 109.5 . . ? C25 C24 H24A 109.5 . . ? O2 C24 H24B 109.5 . . ? C25 C24 H24B 109.5 . . ? H24A C24 H24B 108.0 . . ? O3 C25 C24 112.1(6) . . ? O3 C25 H25A 109.2 . . ? C24 C25 H25A 109.2 . . ? O3 C25 H25B 109.2 . . ? C24 C25 H25B 109.2 . . ? H25A C25 H25B 107.9 . . ? C27 C26 O3 98.8(7) . . ? C27 C26 H26A 112.0 . . ? O3 C26 H26A 112.0 . . ? C27 C26 H26B 112.0 . . ? O3 C26 H26B 112.0 . . ? H26A C26 H26B 109.7 . . ? C26 C27 O4 114.9(7) . . ? C26 C27 H27A 108.5 . . ? O4 C27 H27A 108.5 . . ? C26 C27 H27B 108.5 . . ? O4 C27 H27B 108.5 . . ? H27A C27 H27B 107.5 . . ? C29 C28 O4 124.1(6) . . ? C29 C28 H28A 106.3 . . ? O4 C28 H28A 106.3 . . ? C29 C28 H28B 106.3 . . ? O4 C28 H28B 106.3 . . ? H28A C28 H28B 106.4 . . ? C28 C29 O5 128.7(9) . . ? C28 C29 H29A 105.1 . . ? O5 C29 H29A 105.1 . . ? C28 C29 H29B 105.1 . . ? O5 C29 H29B 105.1 . . ? H29A C29 H29B 105.9 . . ? O5 C30 C31 110.9(6) . . ? O5 C30 H30A 109.5 . . ? C31 C30 H30A 109.5 . . ? O5 C30 H30B 109.5 . . ? C31 C30 H30B 109.5 . . ? H30A C30 H30B 108.1 . . ? O6 C31 C30 111.7(8) . . ? O6 C31 H31A 109.3 . . ? C30 C31 H31A 109.3 . . ? O6 C31 H31B 109.3 . . ? C30 C31 H31B 109.3 . . ? H31A C31 H31B 107.9 . . ? C33 C32 O6 108.1(6) . . ? C33 C32 H32A 110.1 . . ? O6 C32 H32A 110.1 . . ? C33 C32 H32B 110.1 . . ? O6 C32 H32B 110.1 . . ? H32A C32 H32B 108.4 . . ? C32 C33 O7 111.8(5) . . ? C32 C33 H33A 109.3 . . ? O7 C33 H33A 109.3 . . ? C32 C33 H33B 109.3 . . ? O7 C33 H33B 109.3 . . ? H33A C33 H33B 107.9 . . ? O7 C34 C35 124.0(4) . . ? O7 C34 C36 115.2(4) . . ? C35 C34 C36 120.8(4) . . ? C34 C35 C38 119.3(5) . 2 ? C34 C35 H35 120.4 . . ? C38 C35 H35 120.4 2 . ? C36 C36 C37 119.6(5) 2 . ? C36 C36 C34 118.4(5) 2 . ? C37 C36 C34 121.9(4) . . ? C38 C37 C36 119.9(4) . . ? C38 C37 H37 120.1 . . ? C36 C37 H37 120.1 . . ? C37 C38 C35 122.0(4) . 2 ? C37 C38 H38 119.0 . . ? C35 C38 H38 119.0 2 . ? C1 N1 C2 120.4(4) . . ? C1 N1 C18 120.5(4) . 2 ? C2 N1 C18 119.1(4) . 2 ? C9 N2 C10 120.6(4) . . ? C9 N2 C11 119.3(4) . . ? C10 N2 C11 119.9(4) . . ? C19 N3 N4 110.0(4) . . ? C19 N3 C16 130.4(4) . . ? N4 N3 C16 119.3(3) . . ? N5 N4 N3 107.0(3) . . ? N4 N5 C20 109.4(4) . . ? C22 O1 C21 112.0(4) . . ? C24 O2 C23 111.2(5) . . ? C25 O3 C26 101.1(6) . . ? C28 O4 C27 123.6(7) . . ? C29 O5 C30 109.4(11) . . ? C31 O6 C32 107.8(7) . . ? C34 O7 C33 116.5(4) . . ? O101 C101 O102 129.2(5) . . ? O101 C101 C102 113.1(5) . . ? O102 C101 C102 117.7(5) . . ? F103 C102 F102 108.6(7) . . ? F103 C102 F101 104.9(7) . . ? F102 C102 F101 105.0(7) . . ? F103 C102 C101 114.3(6) . . ? F102 C102 C101 112.4(5) . . ? F101 C102 C101 111.0(7) . . ? O104 C103 O103 130.2(5) . . ? O104 C103 C104 115.4(5) . . ? O103 C103 C104 114.3(5) . . ? F106 C104 F104 107.4(7) . . ? F106 C104 F105 99.1(9) . . ? F104 C104 F105 105.1(9) . . ? F106 C104 C103 115.6(8) . . ? F104 C104 C103 117.1(5) . . ? F105 C104 C103 110.5(7) . . ? N101 C105 C106 179.3(9) . . ? C105 C106 H10A 109.5 . . ? C105 C106 H10B 109.5 . . ? H10A C106 H10B 109.5 . . ? C105 C106 H10C 109.5 . . ? H10A C106 H10C 109.5 . . ? H10B C106 H10C 109.5 . . ? N102 C107 C108 179.3(14) . . ? C107 C108 H10D 109.5 . . ? C107 C108 H10E 109.5 . . ? H10D C108 H10E 109.5 . . ? C107 C108 H10F 109.5 . . ? H10D C108 H10F 109.5 . . ? H10E C108 H10F 109.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N1 C1 C3 C5 0.3(6) . . . . ? N1 C2 C4 C5 1.1(6) . . . . ? C1 C3 C5 C4 3.1(6) . . . . ? C1 C3 C5 C6 -174.6(4) . . . . ? C2 C4 C5 C3 -3.8(5) . . . . ? C2 C4 C5 C6 173.9(3) . . . . ? C3 C5 C6 C8 -168.8(4) . . . . ? C4 C5 C6 C8 13.6(5) . . . . ? C3 C5 C6 C7 14.7(5) . . . . ? C4 C5 C6 C7 -162.9(4) . . . . ? C8 C6 C7 C9 -0.6(5) . . . . ? C5 C6 C7 C9 176.0(3) . . . . ? C7 C6 C8 C10 1.4(5) . . . . ? C5 C6 C8 C10 -175.2(3) . . . . ? C6 C7 C9 N2 -0.7(6) . . . . ? C6 C8 C10 N2 -0.8(6) . . . . ? N2 C11 C12 C14 88.4(5) . . . . ? N2 C11 C12 C13 -87.7(5) . . . . ? C14 C12 C13 C15 -5.7(6) . . . . ? C11 C12 C13 C15 170.4(4) . . . . ? C13 C12 C14 C16 4.9(6) . . . . ? C11 C12 C14 C16 -171.2(4) . . . . ? C12 C13 C15 C17 0.2(6) . . . . ? C12 C14 C16 C17 1.4(6) . . . . ? C12 C14 C16 N3 179.1(3) . . . . ? C13 C15 C17 C16 5.9(6) . . . . ? C13 C15 C17 C18 -167.5(4) . . . . ? C14 C16 C17 C15 -6.7(6) . . . . ? N3 C16 C17 C15 175.7(4) . . . . ? C14 C16 C17 C18 166.4(4) . . . . ? N3 C16 C17 C18 -11.2(6) . . . . ? C15 C17 C18 N1 83.8(5) . . . 2 ? C16 C17 C18 N1 -89.3(5) . . . 2 ? N3 C19 C20 N5 0.2(5) . . . . ? N3 C19 C20 C21 -179.5(5) . . . . ? C19 C20 C21 O1 78.8(7) . . . . ? N5 C20 C21 O1 -100.9(6) . . . . ? O1 C22 C23 O2 66.1(5) . . . . ? O2 C24 C25 O3 65.4(6) . . . . ? O3 C26 C27 O4 -86.2(9) . . . . ? O4 C28 C29 O5 -7(4) . . . . ? O5 C30 C31 O6 69.5(9) . . . . ? O6 C32 C33 O7 -71.5(8) . . . . ? O7 C34 C35 C38 -177.1(4) . . . 2 ? C36 C34 C35 C38 1.4(6) . . . 2 ? O7 C34 C36 C36 177.6(4) . . . 2 ? C35 C34 C36 C36 -1.1(7) . . . 2 ? O7 C34 C36 C37 -2.5(6) . . . . ? C35 C34 C36 C37 178.9(4) . . . . ? C36 C36 C37 C38 -0.8(7) 2 . . . ? C34 C36 C37 C38 179.2(4) . . . . ? C36 C37 C38 C35 0.5(6) . . . 2 ? C3 C1 N1 C2 -3.1(6) . . . . ? C3 C1 N1 C18 175.3(4) . . . 2 ? C4 C2 N1 C1 2.4(6) . . . . ? C4 C2 N1 C18 -176.0(3) . . . 2 ? C7 C9 N2 C10 1.4(6) . . . . ? C7 C9 N2 C11 -173.8(3) . . . . ? C8 C10 N2 C9 -0.6(6) . . . . ? C8 C10 N2 C11 174.5(3) . . . . ? C12 C11 N2 C9 85.7(4) . . . . ? C12 C11 N2 C10 -89.6(4) . . . . ? C20 C19 N3 N4 -0.2(5) . . . . ? C20 C19 N3 C16 -174.0(4) . . . . ? C14 C16 N3 C19 129.4(5) . . . . ? C17 C16 N3 C19 -52.9(6) . . . . ? C14 C16 N3 N4 -43.9(5) . . . . ? C17 C16 N3 N4 133.8(4) . . . . ? C19 N3 N4 N5 0.2(5) . . . . ? C16 N3 N4 N5 174.8(4) . . . . ? N3 N4 N5 C20 -0.1(5) . . . . ? C19 C20 N5 N4 -0.1(6) . . . . ? C21 C20 N5 N4 179.7(4) . . . . ? C23 C22 O1 C21 -171.9(4) . . . . ? C20 C21 O1 C22 63.3(6) . . . . ? C25 C24 O2 C23 170.3(5) . . . . ? C22 C23 O2 C24 164.7(4) . . . . ? C24 C25 O3 C26 170.9(5) . . . . ? C27 C26 O3 C25 177.5(7) . . . . ? C29 C28 O4 C27 -129(2) . . . . ? C26 C27 O4 C28 -85.6(11) . . . . ? C28 C29 O5 C30 136(3) . . . . ? C31 C30 O5 C29 177.4(11) . . . . ? C30 C31 O6 C32 178.6(7) . . . . ? C33 C32 O6 C31 -173.5(6) . . . . ? C35 C34 O7 C33 2.2(7) . . . . ? C36 C34 O7 C33 -176.4(5) . . . . ? C32 C33 O7 C34 169.3(6) . . . . ? O101 C101 C102 F103 -174.2(7) . . . . ? O102 C101 C102 F103 6.5(10) . . . . ? O101 C101 C102 F102 -49.8(9) . . . . ? O102 C101 C102 F102 130.9(7) . . . . ? O101 C101 C102 F101 67.5(7) . . . . ? O102 C101 C102 F101 -111.9(7) . . . . ? O104 C103 C104 F106 -34.8(12) . . . . ? O103 C103 C104 F106 149.3(9) . . . . ? O104 C103 C104 F104 -163.1(8) . . . . ? O103 C103 C104 F104 21.0(11) . . . . ? O104 C103 C104 F105 76.7(10) . . . . ? O103 C103 C104 F105 -99.2(8) . . . . ? _diffrn_measured_fraction_theta_max 0.961 _diffrn_reflns_theta_full 64.94 _diffrn_measured_fraction_theta_full 0.961 _refine_diff_density_max 1.693 _refine_diff_density_min -0.992 _refine_diff_density_rms 0.109 # start Validation Reply Form _vrf_PLAT213_I ; PROBLEM: Atom C5 has ADP max/min Ratio ..... 5.1 oblat RESPONSE: The atoms of the glycol chain and of the CBPQT4+ ring showed elongated displacement parameters. Attempts to model this disorder did not significantly improve the refinement. ; _vrf_PLAT222_I ; PROBLEM: Large Non-Solvent H Uiso(max)/Uiso(min) .. 10.0 Ratio RESPONSE: Hydrogen atoms were refined as riding models with their isotropic displacement parameters linked to their parent atoms. In this case the parent atom exhibits disorder with an elongated displacement parameter and therefore the riding hydrogen atom is also large. ; _vrf_PLAT241_I ; PROBLEM: Check High Ueq as Compared to Neighbors for C27 RESPONSE: C27 and C29 are part of the disordered glycol chain, however they are bonded to C26 and O5 which are relatively well-ordered parts of the structure. ; # end Validation Reply Form ciftools-java-ciftools-java-7.0.1/src/test/resources/non-mmcif/CBMZPN01.cif000066400000000000000000000066021476632315300263150ustar00rootroot00000000000000####################################################################### # # This file contains crystal structure data downloaded from the # Cambridge Structural Database (CSD) hosted by the Cambridge # Crystallographic Data Centre (CCDC). # # Full information about CCDC data access policies and citation # guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 # # Audit and citation data items may have been added by the CCDC. # Please retain this information to preserve the provenance of # this file and to allow appropriate attribution of the data. # ####################################################################### data_CBMZPN01 #This CIF has been generated from an entry in the Cambridge Structural Database _database_code_depnum_ccdc_archive 'CCDC 1121421' _database_code_CSD CBMZPN01 loop_ _citation_id _citation_doi _citation_year 1 10.1107/S0567740881007383 1981 _audit_creation_method 'Created from the CSD' _audit_update_record ; 2020-02-25 downloaded from the CCDC. ; _database_code_NBS 533498 _chemical_name_common Carbamazepine _chemical_formula_moiety 'C15 H12 N2 O1' _chemical_name_systematic 5H-Dibenz(b,f)azepine-5-carboxamide _chemical_properties_biological 'analgesic, antiepileptic, anticonvulsant, bipolar disorder treatment, trigeminal neuralgia treatment, known auditory pitch lowering effect' _chemical_absolute_configuration unk _diffrn_ambient_temperature 295 _exptl_crystal_density_diffrn 1.347 #These two values have been output from a single CSD field. _refine_ls_R_factor_gt 0.035 _refine_ls_wR_factor_gt 0.035 _diffrn_radiation_probe x-ray _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/c' _symmetry_Int_Tables_number 14 _space_group_name_Hall '-P 2ybc' loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 x,1/2-y,1/2+z _cell_length_a 7.529(1) _cell_length_b 11.148(2) _cell_length_c 15.470(2) _cell_angle_alpha 90 _cell_angle_beta 116.17(1) _cell_angle_gamma 90 _cell_volume 1165.34 _exptl_crystal_colour colorless _cell_formula_units_Z 4 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.17860 0.88590 0.16870 C2 C 0.23100 0.94490 0.25480 C3 C 0.42590 0.94570 0.32350 C4 C 0.56720 0.88750 0.30570 C5 C 0.67610 0.76940 0.20250 C6 C 0.68870 0.75680 0.11990 C7 C 0.61640 0.83880 -0.04070 C8 C 0.48950 0.88590 -0.12890 C9 C 0.29040 0.89760 -0.15340 C10 C 0.21840 0.86110 -0.08960 C11 C 0.34560 0.81130 -0.00130 C12 C 0.54760 0.80120 0.02560 C13 C 0.51890 0.82680 0.21850 C14 C 0.32030 0.82680 0.15060 N1 N 0.26590 0.76520 0.06090 C15 C 0.15980 0.65950 0.04100 N2 N 0.14170 0.60050 -0.03800 O1 O 0.08770 0.62230 0.09340 H1 H 0.04400 0.88800 0.12000 H2 H 0.13200 0.98800 0.26900 H3 H 0.46400 0.98500 0.38500 H4 H 0.70000 0.88400 0.35100 H5 H 0.79500 0.74500 0.26500 H6 H 0.81000 0.73300 0.12200 H7 H 0.76300 0.83000 -0.02400 H8 H 0.53700 0.91800 -0.17800 H9 H 0.19300 0.93100 -0.21700 H10 H 0.08000 0.85900 -0.10400 H11 H 0.07000 0.54100 -0.05400 H12 H 0.19200 0.63200 -0.07400 #END ciftools-java-ciftools-java-7.0.1/src/test/resources/non-mmcif/atp.cif000066400000000000000000000241131476632315300257440ustar00rootroot00000000000000data_ATP # _chem_comp.id ATP _chem_comp.name "ADENOSINE-5'-TRIPHOSPHATE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H16 N5 O13 P3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 507.181 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ATP _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1B0U _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal ATP PG PG P 0 1 N N N 46.107 45.182 56.950 1.200 -0.226 -6.850 PG ATP 1 ATP O1G O1G O 0 1 N N N 45.779 46.330 56.052 1.740 1.140 -6.672 O1G ATP 2 ATP O2G O2G O 0 1 N N N 47.382 44.497 56.626 2.123 -1.036 -7.891 O2G ATP 3 ATP O3G O3G O 0 1 N N N 45.972 45.530 58.375 -0.302 -0.139 -7.421 O3G ATP 4 ATP PB PB P 0 1 N N R 43.911 43.740 55.655 0.255 -0.130 -4.446 PB ATP 5 ATP O1B O1B O 0 1 N N N 42.975 42.722 55.986 0.810 1.234 -4.304 O1B ATP 6 ATP O2B O2B O 0 1 N N N 43.603 44.767 54.678 -1.231 -0.044 -5.057 O2B ATP 7 ATP O3B O3B O 0 1 N N N 45.041 44.015 56.738 1.192 -0.990 -5.433 O3B ATP 8 ATP PA PA P 0 1 N N R 45.228 42.669 53.257 -0.745 0.068 -2.071 PA ATP 9 ATP O1A O1A O 0 1 N N N 46.380 43.396 52.788 -2.097 0.143 -2.669 O1A ATP 10 ATP O2A O2A O 0 1 N N N 44.183 42.190 52.351 -0.125 1.549 -1.957 O2A ATP 11 ATP O3A O3A O 0 1 N N N 44.917 42.716 54.789 0.203 -0.840 -3.002 O3A ATP 12 ATP "O5'" O5* O 0 1 N N N 46.172 41.568 53.302 -0.844 -0.587 -0.604 "O5'" ATP 13 ATP "C5'" C5* C 0 1 N N N 46.609 40.422 53.542 -1.694 0.260 0.170 "C5'" ATP 14 ATP "C4'" C4* C 0 1 N N R 46.520 38.989 53.364 -1.831 -0.309 1.584 "C4'" ATP 15 ATP "O4'" O4* O 0 1 N N N 46.785 38.908 51.948 -0.542 -0.355 2.234 "O4'" ATP 16 ATP "C3'" C3* C 0 1 N N S 47.808 38.874 54.112 -2.683 0.630 2.465 "C3'" ATP 17 ATP "O3'" O3* O 0 1 N N N 47.713 38.357 55.423 -4.033 0.165 2.534 "O3'" ATP 18 ATP "C2'" C2* C 0 1 N N R 48.719 38.116 53.139 -2.011 0.555 3.856 "C2'" ATP 19 ATP "O2'" O2* O 0 1 N N N 48.632 36.737 53.425 -2.926 0.043 4.827 "O2'" ATP 20 ATP "C1'" C1* C 0 1 N N R 48.133 38.409 51.721 -0.830 -0.418 3.647 "C1'" ATP 21 ATP N9 N9 N 0 1 Y N N 48.846 39.464 50.986 0.332 0.015 4.425 N9 ATP 22 ATP C8 C8 C 0 1 Y N N 48.616 40.842 50.945 1.302 0.879 4.012 C8 ATP 23 ATP N7 N7 N 0 1 Y N N 49.425 41.489 50.165 2.184 1.042 4.955 N7 ATP 24 ATP C5 C5 C 0 1 Y N N 50.232 40.470 49.664 1.833 0.300 6.033 C5 ATP 25 ATP C6 C6 C 0 1 Y N N 51.308 40.466 48.731 2.391 0.077 7.303 C6 ATP 26 ATP N6 N6 N 0 1 N N N 51.721 41.568 48.129 3.564 0.706 7.681 N6 ATP 27 ATP N1 N1 N 0 1 Y N N 51.912 39.274 48.447 1.763 -0.747 8.135 N1 ATP 28 ATP C2 C2 C 0 1 Y N N 51.493 38.151 49.029 0.644 -1.352 7.783 C2 ATP 29 ATP N3 N3 N 0 1 Y N N 50.491 38.016 49.900 0.088 -1.178 6.602 N3 ATP 30 ATP C4 C4 C 0 1 Y N N 49.892 39.253 50.171 0.644 -0.371 5.704 C4 ATP 31 ATP HOG2 2HOG H 0 0 N N N 47.590 43.767 57.197 2.100 -0.546 -8.725 HOG2 ATP 32 ATP HOG3 3HOG H 0 0 N N N 46.180 44.800 58.946 -0.616 -1.048 -7.522 HOG3 ATP 33 ATP HOB2 2HOB H 0 0 N N N 44.228 45.447 54.456 -1.554 -0.952 -5.132 HOB2 ATP 34 ATP HOA2 2HOA H 0 0 N N N 43.423 41.710 52.660 0.752 1.455 -1.563 HOA2 ATP 35 ATP "H5'1" 1H5* H 0 0 N N N 47.666 40.570 53.221 -2.678 0.312 -0.296 "H5'1" ATP 36 ATP "H5'2" 2H5* H 0 0 N N N 46.587 40.459 54.656 -1.263 1.259 0.221 "H5'2" ATP 37 ATP "H4'" H4* H 0 1 N N N 45.665 38.327 53.639 -2.275 -1.304 1.550 "H4'" ATP 38 ATP "H3'" H3* H 0 1 N N N 48.234 39.870 54.375 -2.651 1.649 2.078 "H3'" ATP 39 ATP "HO3'" *HO3 H 0 0 N N N 48.532 38.283 55.898 -4.515 0.788 3.094 "HO3'" ATP 40 ATP "H2'" H2* H 0 1 N N N 49.788 38.422 53.212 -1.646 1.537 4.157 "H2'" ATP 41 ATP "HO2'" *HO2 H 0 0 N N N 49.196 36.267 52.822 -3.667 0.662 4.867 "HO2'" ATP 42 ATP "H1'" H1* H 0 1 N N N 48.203 37.474 51.117 -1.119 -1.430 3.931 "H1'" ATP 43 ATP H8 H8 H 0 1 N N N 47.836 41.390 51.499 1.334 1.357 3.044 H8 ATP 44 ATP HN61 1HN6 H 0 0 N N N 52.491 41.565 47.460 3.938 0.548 8.562 HN61 ATP 45 ATP HN62 2HN6 H 0 0 N N N 51.940 42.252 48.852 4.015 1.303 7.064 HN62 ATP 46 ATP H2 H2 H 0 1 N N N 52.036 37.229 48.759 0.166 -2.014 8.490 H2 ATP 47 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal ATP PG O1G DOUB N N 1 ATP PG O2G SING N N 2 ATP PG O3G SING N N 3 ATP PG O3B SING N N 4 ATP O2G HOG2 SING N N 5 ATP O3G HOG3 SING N N 6 ATP PB O1B DOUB N N 7 ATP PB O2B SING N N 8 ATP PB O3B SING N N 9 ATP PB O3A SING N N 10 ATP O2B HOB2 SING N N 11 ATP PA O1A DOUB N N 12 ATP PA O2A SING N N 13 ATP PA O3A SING N N 14 ATP PA "O5'" SING N N 15 ATP O2A HOA2 SING N N 16 ATP "O5'" "C5'" SING N N 17 ATP "C5'" "C4'" SING N N 18 ATP "C5'" "H5'1" SING N N 19 ATP "C5'" "H5'2" SING N N 20 ATP "C4'" "O4'" SING N N 21 ATP "C4'" "C3'" SING N N 22 ATP "C4'" "H4'" SING N N 23 ATP "O4'" "C1'" SING N N 24 ATP "C3'" "O3'" SING N N 25 ATP "C3'" "C2'" SING N N 26 ATP "C3'" "H3'" SING N N 27 ATP "O3'" "HO3'" SING N N 28 ATP "C2'" "O2'" SING N N 29 ATP "C2'" "C1'" SING N N 30 ATP "C2'" "H2'" SING N N 31 ATP "O2'" "HO2'" SING N N 32 ATP "C1'" N9 SING N N 33 ATP "C1'" "H1'" SING N N 34 ATP N9 C8 SING Y N 35 ATP N9 C4 SING Y N 36 ATP C8 N7 DOUB Y N 37 ATP C8 H8 SING N N 38 ATP N7 C5 SING Y N 39 ATP C5 C6 SING Y N 40 ATP C5 C4 DOUB Y N 41 ATP C6 N6 SING N N 42 ATP C6 N1 DOUB Y N 43 ATP N6 HN61 SING N N 44 ATP N6 HN62 SING N N 45 ATP N1 C2 SING Y N 46 ATP C2 N3 DOUB Y N 47 ATP C2 H2 SING N N 48 ATP N3 C4 SING Y N 49 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor ATP SMILES ACDLabs 10.04 "O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O" ATP SMILES_CANONICAL CACTVS 3.341 "Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O" ATP SMILES CACTVS 3.341 "Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O" ATP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N" ATP SMILES "OpenEye OEToolkits" 1.5.0 "c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N" ATP InChI InChI 1.03 "InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1" ATP InChIKey InChI 1.03 ZKHQWZAMYRWXGA-KQYNXXCUSA-N # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier ATP "SYSTEMATIC NAME" ACDLabs 10.04 ;adenosine 5'-(tetrahydrogen triphosphate) ; ATP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site ATP "Create component" 1999-07-08 EBI ATP "Modify descriptor" 2011-06-04 RCSB # ciftools-java-ciftools-java-7.0.1/src/test/resources/snapshot/000077500000000000000000000000001476632315300244505ustar00rootroot00000000000000ciftools-java-ciftools-java-7.0.1/src/test/resources/snapshot/1acj.bcif000066400000000000000000006461771476632315300261400ustar00rootroot00000000000000encoderciftools-javaversion0.3.0dataBlocksheader1ACJcategoriesAname_model_server_resultcolumnsnamejob_iddataencodingkindStringArraydataEncodingkindByteArraytypestringData8h2cCaTifrxASYmesQrVqwoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamedatetime_utcdataencodingkindStringArraydataEncodingkindByteArraytypestringData2022-06-14 23:43:27offsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknameserver_versiondataencodingkindStringArraydataEncodingkindByteArraytypestringData0.9.9offsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamequery_namedataencodingkindStringArraydataEncodingkindByteArraytypestringDatafulloffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamesource_iddataencodingkindStringArraydataEncodingkindByteArraytypestringDatapdb-bcifoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknameentry_iddataencodingkindStringArraydataEncodingkindByteArraytypestringData1acjoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskrowCountname_entrycolumnsnameiddataencodingkindStringArraydataEncodingkindByteArraytypestringData1ACJoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskrowCountname_audit_conformcolumnsnamedict_locationdataencodingkindStringArraydataEncodingkindByteArraytypestringData6http://mmcif.pdb.org/dictionaries/ascii/mmcif_pdbx.dicoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsets6datamasknamedict_namedataencodingkindStringArraydataEncodingkindByteArraytypestringDatammcif_pdbx.dicoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamedict_versiondataencodingkindFixedPointfactorsrcType!kindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypedatamaskrowCountname_database_2columnsnamedatabase_iddataencodingkindStringArraydataEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDatapdbwwpdboffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamedatabase_codedataencodingkindStringArraydataEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringData1ACJD_1000170654offsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsets datamaskrowCountname_pdbx_database_statuscolumnsnamestatus_codedataencodingkindStringArraydataEncodingkindByteArraytypestringDataRELoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamestatus_code_sfdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamestatus_code_mrdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanameentry_iddataencodingkindStringArraydataEncodingkindByteArraytypestringData1ACJoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamerecvd_initial_deposition_datedataencodingkindStringArraydataEncodingkindByteArraytypestringData1993-08-18offsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsets datamasknameSG_entrydataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamedeposit_sitedataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanameprocess_sitedataencodingkindStringArraydataEncodingkindByteArraytypestringDataBNLoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamestatus_code_csdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamemethods_development_categorydataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepdb_format_compatibledataencodingkindStringArraydataEncodingkindByteArraytypestringDatayoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskrowCountname_audit_authorcolumnsnamenamedataencodingkindStringArraydataEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringData Sussman, J.L.Harel, M.Silman, I.offsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsets datamasknamepdbx_ordinaldataencodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypedatamasknameidentifier_ORCIDdataencodingkindStringArraydataEncodingkindRunLengthsrcTypesrcSizekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatarowCountname_citationcolumnsnamebook_publisherdataencodingkindStringArraydataEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamecountrydataencodingkindStringArraydataEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataUSoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknameiddataencodingkindStringArraydataEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataprimary1offsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamejournal_abbrevdataencodingkindStringArraydataEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataProc.Natl.Acad.Sci.USAScienceoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamejournal_id_ASTMdataencodingkindStringArraydataEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataPNASA6SCIEASoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamejournal_id_CSDdataencodingkindDeltaorigin(srcTypekindIntegerPackingbyteCountisUnsigned§srcSizekindByteArraytypedatamasknamejournal_id_ISSNdataencodingkindStringArraydataEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringData0027-84240036-8075offsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsets datamasknamejournal_volumedataencodingkindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypedataZmasknamepage_firstdataencodingkindDeltaorigin#GsrcTypekindIntegerPackingbyteCountisUnsigned§srcSizekindByteArraytypedata!masknamepage_lastdataencodingkindDeltaorigin#KsrcTypekindIntegerPackingbyteCountisUnsigned§srcSizekindByteArraytypedataܤmaskencodingkindByteArraytypedatanametitledataencodingkindStringArraydataEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataQuaternary ligand binding to aromatic residues in the active-site gorge of acetylcholinesterase.Atomic Structure of Acetylcholinesterase from Torpedo Californica: A Prototypic Acetylcholine-Binding ProteinoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsets`mdatamasknameyeardataencodingkindDeltaoriginɧsrcTypekindIntegerPackingbyteCountisUnsigned§srcSizekindByteArraytypedatamasknamepdbx_database_id_DOIdataencodingkindStringArraydataEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringData10.1073/pnas.90.19.9031offsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepdbx_database_id_PubMeddataencodingkindDeltaoriginisrcTypekindRunLengthsrcTypesrcSizekindByteArraytypedata_maskencodingkindByteArraytypedatarowCountname_citation_authorcolumnsnamecitation_iddataencodingkindStringArraydataEncodingkindRunLengthsrcTypesrcSizekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataprimary1offsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdata masknamenamedataencodingkindStringArraydataEncodingkindDeltaoriginsrcTypekindRunLengthsrcTypesrcSizekindIntegerPackingbyteCountisUnsigned§srcSize kindByteArraytypestringDataٚHarel, M.Schalk, I.Ehret-Sabatier, L.Bouet, F.Goeldner, M.Hirth, C.Axelsen, P.H.Silman, I.Sussman, J.L.Sussman, J.Frolow, F.Oefner, C.Goldman, A.Toker, L.offsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsets  data   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31 2 1offsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskrowCountname_entitycolumnsnamedetailsdataencodingkindStringArraydataEncodingkindRunLengthsrcTypesrcSizekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanameformula_weightdataencodingkindFixedPointfactorsrcType!kindDeltaoriginħsrcTypekindByteArraytypedata 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kindByteArraytypestringDatayoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdata maskencodingkindByteArraytypedatanamenamedataencodingkindStringArraydataEncodingkindDeltaoriginsrcTypekindRunLengthsrcTypesrcSizekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataټALANINEARGININEASPARAGINEASPARTIC ACIDCYSTEINEGLUTAMINEGLUTAMIC ACIDGLYCINEHISTIDINEWATERISOLEUCINELEUCINELYSINEMETHIONINEPHENYLALANINEPROLINESERINETACRINETHREONINETRYPTOPHANTYROSINEVALINEoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsets      datamasknametypedataencodingkindStringArraydataEncodingkindRunLengthsrcTypesrcSizekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringData+l-peptide linkingpeptide linkingnon-polymeroffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsets datamasknamepdbx_synonymsdataencodingkindStringArraydataEncodingkindRunLengthsrcTypesrcSizekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindRunLengthsrcTypesrcSizekindByteArraytypedatarowCountname_exptlcolumnsnameentry_iddataencodingkindStringArraydataEncodingkindByteArraytypestringData1ACJoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamemethoddataencodingkindStringArraydataEncodingkindByteArraytypestringDataX-RAY 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STRUCTURE WAS REFINED STARTING FROM NATIVE COORDINATES USING X-PLOR. 82 WATER MOLECULES ARE 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'Harel, M.' 2 . 'Silman, I.' 3 . # loop_ _citation.book_publisher _citation.country _citation.id _citation.journal_abbrev _citation.journal_id_ASTM _citation.journal_id_CSD _citation.journal_id_ISSN _citation.journal_volume _citation.page_first _citation.page_last _citation.title _citation.year _citation.pdbx_database_id_DOI _citation.pdbx_database_id_PubMed ? US primary Proc.Natl.Acad.Sci.USA PNASA6 40 0027-8424 90 9031 9035 'Quaternary ligand binding to aromatic residues in the active-site gorge of acetylcholinesterase.' 1993 10.1073/pnas.90.19.9031 8415649 ? US 1 Science SCIEAS 38 0036-8075 253 872 ? 'Atomic Structure of Acetylcholinesterase from Torpedo Californica: A Prototypic Acetylcholine-Binding Protein' 1991 ? ? # loop_ _citation_author.citation_id _citation_author.name _citation_author.ordinal primary 'Harel, M.' 1 primary 'Schalk, I.' 2 primary 'Ehret-Sabatier, L.' 3 primary 'Bouet, F.' 4 primary 'Goeldner, M.' 5 primary 'Hirth, C.' 6 primary 'Axelsen, P.H.' 7 primary 'Silman, I.' 8 primary 'Sussman, J.L.' 9 1 'Sussman, J.' 10 1 'Harel, M.' 11 1 'Frolow, F.' 12 1 'Oefner, C.' 13 1 'Goldman, A.' 14 1 'Toker, L.' 15 1 'Silman, I.' 16 # _cell.angle_alpha 90 _cell.angle_beta 90 _cell.angle_gamma 120 _cell.entry_id 1ACJ _cell.length_a 113.7 _cell.length_b 113.7 _cell.length_c 138.1 _cell.Z_PDB 6 _cell.pdbx_unique_axis ? # _symmetry.entry_id 1ACJ _symmetry.cell_setting ? _symmetry.Int_Tables_number 152 _symmetry.space_group_name_Hall ? _symmetry.space_group_name_H-M 'P 31 2 1' # loop_ _entity.details _entity.formula_weight _entity.id _entity.src_method _entity.type _entity.pdbx_description _entity.pdbx_number_of_molecules _entity.pdbx_mutation _entity.pdbx_fragment _entity.pdbx_ec ? 60792.516 1 man polymer ACETYLCHOLINESTERASE 1 ? ? 3.1.1.7 ? 198.264 2 syn non-polymer TACRINE 1 ? ? ? ? 18.015 3 nat water water 82 ? ? ? # _entity_poly.entity_id 1 _entity_poly.nstd_linkage no _entity_poly.nstd_monomer no _entity_poly.type polypeptide(L) _entity_poly.pdbx_strand_id A _entity_poly.pdbx_seq_one_letter_code ;DDHSELLVNTKSGKVMGTRVPVLSSHISAFLGIPFAEPPVGNMRFRRPEPKKPWSGVWNASTYPNNCQQYVDEQFPGFSG SEMWNPNREMSEDCLYLNIWVPSPRPKSTTVMVWIYGGGFYSGSSTLDVYNGKYLAYTEEVVLVSLSYRVGAFGFLALHG SQEAPGNVGLLDQRMALQWVHDNIQFFGGDPKTVTIFGESAGGASVGMHILSPGSRDLFRRAILQSGSPNCPWASVSVAE GRRRAVELGRNLNCNLNSDEELIHCLREKKPQELIDVEWNVLPFDSIFRFSFVPVIDGEFFPTSLESMLNSGNFKKTQIL LGVNKDEGSFFLLYGAPGFSKDSESKISREDFMSGVKLSVPHANDLGLDAVTLQYTDWMDDNNGIKNRDGLDDIVGDHNV ICPLMHFVNKYTKFGNGTYLYFFNHRASNLVWPEWMGVIHGYEIEFVFGLPLVKELNYTAEEEALSRRIMHYWATFAKTG NPNEPHSQESKWPLFTTKEQKFIDLNTEPMKVHQRLRVQMCVFWNQFLPKLLNATET ; _entity_poly.pdbx_seq_one_letter_code_can ;DDHSELLVNTKSGKVMGTRVPVLSSHISAFLGIPFAEPPVGNMRFRRPEPKKPWSGVWNASTYPNNCQQYVDEQFPGFSG SEMWNPNREMSEDCLYLNIWVPSPRPKSTTVMVWIYGGGFYSGSSTLDVYNGKYLAYTEEVVLVSLSYRVGAFGFLALHG SQEAPGNVGLLDQRMALQWVHDNIQFFGGDPKTVTIFGESAGGASVGMHILSPGSRDLFRRAILQSGSPNCPWASVSVAE GRRRAVELGRNLNCNLNSDEELIHCLREKKPQELIDVEWNVLPFDSIFRFSFVPVIDGEFFPTSLESMLNSGNFKKTQIL LGVNKDEGSFFLLYGAPGFSKDSESKISREDFMSGVKLSVPHANDLGLDAVTLQYTDWMDDNNGIKNRDGLDDIVGDHNV ICPLMHFVNKYTKFGNGTYLYFFNHRASNLVWPEWMGVIHGYEIEFVFGLPLVKELNYTAEEEALSRRIMHYWATFAKTG NPNEPHSQESKWPLFTTKEQKFIDLNTEPMKVHQRLRVQMCVFWNQFLPKLLNATET ; _entity_poly.pdbx_target_identifier ? # loop_ _entity_poly_seq.entity_id _entity_poly_seq.hetero _entity_poly_seq.mon_id _entity_poly_seq.num 1 n ASP 1 1 n ASP 2 1 n HIS 3 1 n SER 4 1 n GLU 5 1 n LEU 6 1 n LEU 7 1 n VAL 8 1 n ASN 9 1 n THR 10 1 n LYS 11 1 n SER 12 1 n GLY 13 1 n LYS 14 1 n VAL 15 1 n MET 16 1 n GLY 17 1 n THR 18 1 n ARG 19 1 n VAL 20 1 n PRO 21 1 n VAL 22 1 n LEU 23 1 n SER 24 1 n SER 25 1 n HIS 26 1 n ILE 27 1 n SER 28 1 n ALA 29 1 n PHE 30 1 n LEU 31 1 n GLY 32 1 n ILE 33 1 n PRO 34 1 n PHE 35 1 n ALA 36 1 n GLU 37 1 n PRO 38 1 n PRO 39 1 n VAL 40 1 n GLY 41 1 n ASN 42 1 n MET 43 1 n ARG 44 1 n PHE 45 1 n ARG 46 1 n ARG 47 1 n PRO 48 1 n GLU 49 1 n PRO 50 1 n LYS 51 1 n LYS 52 1 n PRO 53 1 n TRP 54 1 n SER 55 1 n GLY 56 1 n VAL 57 1 n TRP 58 1 n ASN 59 1 n ALA 60 1 n SER 61 1 n THR 62 1 n TYR 63 1 n PRO 64 1 n ASN 65 1 n ASN 66 1 n CYS 67 1 n GLN 68 1 n GLN 69 1 n TYR 70 1 n VAL 71 1 n ASP 72 1 n GLU 73 1 n GLN 74 1 n PHE 75 1 n PRO 76 1 n GLY 77 1 n PHE 78 1 n SER 79 1 n GLY 80 1 n SER 81 1 n GLU 82 1 n MET 83 1 n TRP 84 1 n ASN 85 1 n PRO 86 1 n ASN 87 1 n ARG 88 1 n GLU 89 1 n MET 90 1 n SER 91 1 n GLU 92 1 n ASP 93 1 n CYS 94 1 n LEU 95 1 n TYR 96 1 n LEU 97 1 n ASN 98 1 n ILE 99 1 n TRP 100 1 n VAL 101 1 n PRO 102 1 n SER 103 1 n PRO 104 1 n ARG 105 1 n PRO 106 1 n LYS 107 1 n SER 108 1 n THR 109 1 n THR 110 1 n VAL 111 1 n MET 112 1 n VAL 113 1 n TRP 114 1 n ILE 115 1 n TYR 116 1 n GLY 117 1 n GLY 118 1 n GLY 119 1 n PHE 120 1 n TYR 121 1 n SER 122 1 n GLY 123 1 n SER 124 1 n SER 125 1 n THR 126 1 n LEU 127 1 n ASP 128 1 n VAL 129 1 n TYR 130 1 n ASN 131 1 n GLY 132 1 n LYS 133 1 n TYR 134 1 n LEU 135 1 n ALA 136 1 n TYR 137 1 n THR 138 1 n GLU 139 1 n GLU 140 1 n VAL 141 1 n VAL 142 1 n LEU 143 1 n VAL 144 1 n SER 145 1 n LEU 146 1 n SER 147 1 n TYR 148 1 n ARG 149 1 n VAL 150 1 n GLY 151 1 n ALA 152 1 n PHE 153 1 n GLY 154 1 n PHE 155 1 n LEU 156 1 n ALA 157 1 n LEU 158 1 n HIS 159 1 n GLY 160 1 n SER 161 1 n GLN 162 1 n GLU 163 1 n ALA 164 1 n PRO 165 1 n GLY 166 1 n ASN 167 1 n VAL 168 1 n GLY 169 1 n LEU 170 1 n LEU 171 1 n ASP 172 1 n GLN 173 1 n ARG 174 1 n MET 175 1 n ALA 176 1 n LEU 177 1 n GLN 178 1 n TRP 179 1 n VAL 180 1 n HIS 181 1 n ASP 182 1 n ASN 183 1 n ILE 184 1 n GLN 185 1 n PHE 186 1 n PHE 187 1 n GLY 188 1 n GLY 189 1 n ASP 190 1 n PRO 191 1 n LYS 192 1 n THR 193 1 n VAL 194 1 n THR 195 1 n ILE 196 1 n PHE 197 1 n GLY 198 1 n GLU 199 1 n SER 200 1 n ALA 201 1 n GLY 202 1 n GLY 203 1 n ALA 204 1 n SER 205 1 n VAL 206 1 n GLY 207 1 n MET 208 1 n HIS 209 1 n ILE 210 1 n LEU 211 1 n SER 212 1 n PRO 213 1 n GLY 214 1 n SER 215 1 n ARG 216 1 n ASP 217 1 n LEU 218 1 n PHE 219 1 n ARG 220 1 n ARG 221 1 n ALA 222 1 n ILE 223 1 n LEU 224 1 n GLN 225 1 n SER 226 1 n GLY 227 1 n SER 228 1 n PRO 229 1 n ASN 230 1 n CYS 231 1 n PRO 232 1 n TRP 233 1 n ALA 234 1 n SER 235 1 n VAL 236 1 n SER 237 1 n VAL 238 1 n ALA 239 1 n GLU 240 1 n GLY 241 1 n ARG 242 1 n ARG 243 1 n ARG 244 1 n ALA 245 1 n VAL 246 1 n GLU 247 1 n LEU 248 1 n GLY 249 1 n ARG 250 1 n ASN 251 1 n LEU 252 1 n ASN 253 1 n CYS 254 1 n ASN 255 1 n LEU 256 1 n ASN 257 1 n SER 258 1 n ASP 259 1 n GLU 260 1 n GLU 261 1 n LEU 262 1 n ILE 263 1 n HIS 264 1 n CYS 265 1 n LEU 266 1 n ARG 267 1 n GLU 268 1 n LYS 269 1 n LYS 270 1 n PRO 271 1 n GLN 272 1 n GLU 273 1 n LEU 274 1 n ILE 275 1 n ASP 276 1 n VAL 277 1 n GLU 278 1 n TRP 279 1 n ASN 280 1 n VAL 281 1 n LEU 282 1 n PRO 283 1 n PHE 284 1 n ASP 285 1 n SER 286 1 n ILE 287 1 n PHE 288 1 n ARG 289 1 n PHE 290 1 n SER 291 1 n PHE 292 1 n VAL 293 1 n PRO 294 1 n VAL 295 1 n ILE 296 1 n ASP 297 1 n GLY 298 1 n GLU 299 1 n PHE 300 1 n PHE 301 1 n PRO 302 1 n THR 303 1 n SER 304 1 n LEU 305 1 n GLU 306 1 n SER 307 1 n MET 308 1 n LEU 309 1 n ASN 310 1 n SER 311 1 n GLY 312 1 n ASN 313 1 n PHE 314 1 n LYS 315 1 n LYS 316 1 n THR 317 1 n GLN 318 1 n ILE 319 1 n LEU 320 1 n LEU 321 1 n GLY 322 1 n VAL 323 1 n ASN 324 1 n LYS 325 1 n ASP 326 1 n GLU 327 1 n GLY 328 1 n SER 329 1 n PHE 330 1 n PHE 331 1 n LEU 332 1 n LEU 333 1 n TYR 334 1 n GLY 335 1 n ALA 336 1 n PRO 337 1 n GLY 338 1 n PHE 339 1 n SER 340 1 n LYS 341 1 n ASP 342 1 n SER 343 1 n GLU 344 1 n SER 345 1 n LYS 346 1 n ILE 347 1 n SER 348 1 n ARG 349 1 n GLU 350 1 n ASP 351 1 n PHE 352 1 n MET 353 1 n SER 354 1 n GLY 355 1 n VAL 356 1 n LYS 357 1 n LEU 358 1 n SER 359 1 n VAL 360 1 n PRO 361 1 n HIS 362 1 n ALA 363 1 n ASN 364 1 n ASP 365 1 n LEU 366 1 n GLY 367 1 n LEU 368 1 n ASP 369 1 n ALA 370 1 n VAL 371 1 n THR 372 1 n LEU 373 1 n GLN 374 1 n TYR 375 1 n THR 376 1 n ASP 377 1 n TRP 378 1 n MET 379 1 n ASP 380 1 n ASP 381 1 n ASN 382 1 n ASN 383 1 n GLY 384 1 n ILE 385 1 n LYS 386 1 n ASN 387 1 n ARG 388 1 n ASP 389 1 n GLY 390 1 n LEU 391 1 n ASP 392 1 n ASP 393 1 n ILE 394 1 n VAL 395 1 n GLY 396 1 n ASP 397 1 n HIS 398 1 n ASN 399 1 n VAL 400 1 n ILE 401 1 n CYS 402 1 n PRO 403 1 n LEU 404 1 n MET 405 1 n HIS 406 1 n PHE 407 1 n VAL 408 1 n ASN 409 1 n LYS 410 1 n TYR 411 1 n THR 412 1 n LYS 413 1 n PHE 414 1 n GLY 415 1 n ASN 416 1 n GLY 417 1 n THR 418 1 n TYR 419 1 n LEU 420 1 n TYR 421 1 n PHE 422 1 n PHE 423 1 n ASN 424 1 n HIS 425 1 n ARG 426 1 n ALA 427 1 n SER 428 1 n ASN 429 1 n LEU 430 1 n VAL 431 1 n TRP 432 1 n PRO 433 1 n GLU 434 1 n TRP 435 1 n MET 436 1 n GLY 437 1 n VAL 438 1 n ILE 439 1 n HIS 440 1 n GLY 441 1 n TYR 442 1 n GLU 443 1 n ILE 444 1 n GLU 445 1 n PHE 446 1 n VAL 447 1 n PHE 448 1 n GLY 449 1 n LEU 450 1 n PRO 451 1 n LEU 452 1 n VAL 453 1 n LYS 454 1 n GLU 455 1 n LEU 456 1 n ASN 457 1 n TYR 458 1 n THR 459 1 n ALA 460 1 n GLU 461 1 n GLU 462 1 n GLU 463 1 n ALA 464 1 n LEU 465 1 n SER 466 1 n ARG 467 1 n ARG 468 1 n ILE 469 1 n MET 470 1 n HIS 471 1 n TYR 472 1 n TRP 473 1 n ALA 474 1 n THR 475 1 n PHE 476 1 n ALA 477 1 n LYS 478 1 n THR 479 1 n GLY 480 1 n ASN 481 1 n PRO 482 1 n ASN 483 1 n GLU 484 1 n PRO 485 1 n HIS 486 1 n SER 487 1 n GLN 488 1 n GLU 489 1 n SER 490 1 n LYS 491 1 n TRP 492 1 n PRO 493 1 n LEU 494 1 n PHE 495 1 n THR 496 1 n THR 497 1 n LYS 498 1 n GLU 499 1 n GLN 500 1 n LYS 501 1 n PHE 502 1 n ILE 503 1 n ASP 504 1 n LEU 505 1 n ASN 506 1 n THR 507 1 n GLU 508 1 n PRO 509 1 n MET 510 1 n LYS 511 1 n VAL 512 1 n HIS 513 1 n GLN 514 1 n ARG 515 1 n LEU 516 1 n ARG 517 1 n VAL 518 1 n GLN 519 1 n MET 520 1 n CYS 521 1 n VAL 522 1 n PHE 523 1 n TRP 524 1 n ASN 525 1 n GLN 526 1 n PHE 527 1 n LEU 528 1 n PRO 529 1 n LYS 530 1 n LEU 531 1 n LEU 532 1 n ASN 533 1 n ALA 534 1 n THR 535 1 n GLU 536 1 n THR 537 # _entity_src_gen.entity_id 1 _entity_src_gen.pdbx_gene_src_gene ? _entity_src_gen.pdbx_gene_src_scientific_name 'Torpedo californica' _entity_src_gen.plasmid_name ? _entity_src_gen.pdbx_src_id 1 _entity_src_gen.pdbx_beg_seq_num ? _entity_src_gen.pdbx_end_seq_num ? # _struct_ref.id 1 _struct_ref.db_name UNP _struct_ref.db_code ACES_TORCA _struct_ref.entity_id 1 _struct_ref.pdbx_db_accession P04058 _struct_ref.pdbx_align_begin 1 _struct_ref.pdbx_seq_one_letter_code ;MNLLVTSSLGVLLHLVVLCQADDHSELLVNTKSGKVMGTRVPVLSSHISAFLGIPFAEPPVGNMRFRRPEPKKPWSGVWN ASTYPNNCQQYVDEQFPGFSGSEMWNPNREMSEDCLYLNIWVPSPRPKSTTVMVWIYGGGFYSGSSTLDVYNGKYLAYTE EVVLVSLSYRVGAFGFLALHGSQEAPGNVGLLDQRMALQWVHDNIQFFGGDPKTVTIFGESAGGASVGMHILSPGSRDLF RRAILQSGSPNCPWASVSVAEGRRRAVELGRNLNCNLNSDEELIHCLREKKPQELIDVEWNVLPFDSIFRFSFVPVIDGE FFPTSLESMLNSGNFKKTQILLGVNKDEGSFFLLYGAPGFSKDSESKISREDFMSGVKLSVPHANDLGLDAVTLQYTDWM DDNNGIKNRDGLDDIVGDHNVICPLMHFVNKYTKFGNGTYLYFFNHRASNLVWPEWMGVIHGYEIEFVFGLPLVKELNYT AEEEALSRRIMHYWATFAKTGNPNEPHSQESKWPLFTTKEQKFIDLNTEPMKVHQRLRVQMCVFWNQFLPKLLNATACDG ELSSSGTSSSKGIIFYVLFSILYLIF ; _struct_ref.pdbx_db_isoform . # _struct_ref_seq.align_id 1 _struct_ref_seq.ref_id 1 _struct_ref_seq.pdbx_PDB_id_code 1ACJ _struct_ref_seq.pdbx_strand_id A _struct_ref_seq.seq_align_beg 1 _struct_ref_seq.pdbx_seq_align_beg_ins_code . _struct_ref_seq.seq_align_end 535 _struct_ref_seq.pdbx_seq_align_end_ins_code . _struct_ref_seq.pdbx_db_accession P04058 _struct_ref_seq.db_align_beg 22 _struct_ref_seq.pdbx_db_align_beg_ins_code . _struct_ref_seq.db_align_end 556 _struct_ref_seq.pdbx_db_align_end_ins_code . _struct_ref_seq.pdbx_auth_seq_align_beg 1 _struct_ref_seq.pdbx_auth_seq_align_end 535 # loop_ _chem_comp.formula _chem_comp.formula_weight _chem_comp.id _chem_comp.mon_nstd_flag _chem_comp.name _chem_comp.type _chem_comp.pdbx_synonyms 'C3 H7 N O2' 89.093 ALA y ALANINE 'l-peptide linking' ? 'C6 H15 N4 O2 1' 175.209 ARG y ARGININE 'l-peptide linking' ? 'C4 H8 N2 O3' 132.118 ASN y ASPARAGINE 'l-peptide linking' ? 'C4 H7 N O4' 133.103 ASP y 'ASPARTIC ACID' 'l-peptide linking' ? 'C3 H7 N O2 S' 121.158 CYS y CYSTEINE 'l-peptide linking' ? 'C5 H10 N2 O3' 146.144 GLN y GLUTAMINE 'l-peptide linking' ? 'C5 H9 N O4' 147.129 GLU y 'GLUTAMIC ACID' 'l-peptide linking' ? 'C2 H5 N O2' 75.067 GLY y GLYCINE 'peptide linking' ? 'C6 H10 N3 O2 1' 156.162 HIS y HISTIDINE 'l-peptide linking' ? 'H2 O' 18.015 HOH . WATER non-polymer ? 'C6 H13 N O2' 131.173 ILE y ISOLEUCINE 'l-peptide linking' ? 'C6 H13 N O2' 131.173 LEU y LEUCINE 'l-peptide linking' ? 'C6 H15 N2 O2 1' 147.195 LYS y LYSINE 'l-peptide linking' ? 'C5 H11 N O2 S' 149.211 MET y METHIONINE 'l-peptide linking' ? 'C9 H11 N O2' 165.189 PHE y PHENYLALANINE 'l-peptide linking' ? 'C5 H9 N O2' 115.13 PRO y PROLINE 'l-peptide linking' ? 'C3 H7 N O3' 105.093 SER y SERINE 'l-peptide linking' ? 'C13 H14 N2' 198.264 THA . TACRINE non-polymer ? 'C4 H9 N O3' 119.119 THR y THREONINE 'l-peptide linking' ? 'C11 H12 N2 O2' 204.225 TRP y TRYPTOPHAN 'l-peptide linking' ? 'C9 H11 N O3' 181.189 TYR y TYROSINE 'l-peptide linking' ? 'C5 H11 N O2' 117.146 VAL y VALINE 'l-peptide linking' ? # _exptl.entry_id 1ACJ _exptl.method 'X-RAY DIFFRACTION' # _exptl_crystal.id 1 _exptl_crystal.density_meas . _exptl_crystal.density_Matthews 4.24 _exptl_crystal.density_percent_sol 70.97 _exptl_crystal.description . _exptl_crystal.F_000 . _exptl_crystal.preparation . # _diffrn.id 1 _diffrn.ambient_temp . _diffrn.ambient_temp_details . _diffrn.crystal_id 1 # _diffrn_radiation.diffrn_id 1 _diffrn_radiation.wavelength_id 1 _diffrn_radiation.pdbx_monochromatic_or_laue_m_l . _diffrn_radiation.monochromator . _diffrn_radiation.pdbx_diffrn_protocol . _diffrn_radiation.pdbx_scattering_type x-ray # _diffrn_radiation_wavelength.id 1 _diffrn_radiation_wavelength.wavelength . _diffrn_radiation_wavelength.wt 1 # _refine.entry_id 1ACJ _refine.ls_number_reflns_obs 23213 _refine.ls_number_reflns_all . _refine.pdbx_ls_sigma_I . _refine.pdbx_ls_sigma_F 0 _refine.pdbx_data_cutoff_high_absF . _refine.pdbx_data_cutoff_low_absF . _refine.pdbx_data_cutoff_high_rms_absF . _refine.ls_d_res_low 8 _refine.ls_d_res_high 2.8 _refine.ls_percent_reflns_obs . _refine.ls_R_factor_obs 0.195 _refine.ls_R_factor_all . _refine.ls_R_factor_R_work 0.195 _refine.ls_R_factor_R_free . _refine.ls_R_factor_R_free_error . _refine.ls_R_factor_R_free_error_details . _refine.ls_percent_reflns_R_free . _refine.ls_number_reflns_R_free . _refine.ls_number_parameters . _refine.ls_number_restraints . _refine.occupancy_min . _refine.occupancy_max . _refine.B_iso_mean . _refine.aniso_B[1][1] . _refine.aniso_B[2][2] . _refine.aniso_B[3][3] . _refine.aniso_B[1][2] . _refine.aniso_B[1][3] . _refine.aniso_B[2][3] . _refine.solvent_model_details . _refine.solvent_model_param_ksol . _refine.solvent_model_param_bsol . _refine.pdbx_ls_cross_valid_method . _refine.details ;THE STRUCTURE WAS REFINED STARTING FROM NATIVE COORDINATES USING X-PLOR. 82 WATER MOLECULES ARE INCLUDED. ; _refine.pdbx_starting_model . _refine.pdbx_method_to_determine_struct . _refine.pdbx_isotropic_thermal_model . _refine.pdbx_stereochemistry_target_values . _refine.pdbx_stereochem_target_val_spec_case . _refine.pdbx_R_Free_selection_details . _refine.pdbx_overall_ESU_R . _refine.pdbx_overall_ESU_R_Free . _refine.overall_SU_ML . _refine.overall_SU_B . _refine.pdbx_refine_id 'X-RAY DIFFRACTION' _refine.pdbx_diffrn_id 1 _refine.ls_redundancy_reflns_obs . _refine.pdbx_overall_phase_error . _refine.B_iso_min . _refine.B_iso_max . _refine.correlation_coeff_Fo_to_Fc . _refine.correlation_coeff_Fo_to_Fc_free . _refine.pdbx_solvent_vdw_probe_radii . _refine.pdbx_solvent_ion_probe_radii . _refine.pdbx_solvent_shrinkage_radii . _refine.overall_SU_R_Cruickshank_DPI . _refine.overall_SU_R_free . _refine.ls_wR_factor_R_free . _refine.ls_wR_factor_R_work . _refine.overall_FOM_free_R_set . _refine.overall_FOM_work_R_set . _refine.pdbx_TLS_residual_ADP_flag . _refine.pdbx_overall_SU_R_free_Cruickshank_DPI . _refine.pdbx_overall_SU_R_Blow_DPI . _refine.pdbx_overall_SU_R_free_Blow_DPI . # _refine_hist.pdbx_refine_id 'X-RAY DIFFRACTION' _refine_hist.cycle_id LAST _refine_hist.pdbx_number_atoms_protein 4095 _refine_hist.pdbx_number_atoms_nucleic_acid 0 _refine_hist.pdbx_number_atoms_ligand 15 _refine_hist.number_atoms_solvent 82 _refine_hist.number_atoms_total 4192 _refine_hist.d_res_high 2.8 _refine_hist.d_res_low 8 # loop_ _refine_ls_restr.type _refine_ls_restr.dev_ideal _refine_ls_restr.dev_ideal_target _refine_ls_restr.weight _refine_ls_restr.number _refine_ls_restr.pdbx_refine_id _refine_ls_restr.pdbx_restraint_function x_bond_d 0.025 . . . 'X-RAY DIFFRACTION' . x_bond_d_na . . . . 'X-RAY DIFFRACTION' . x_bond_d_prot . . . . 'X-RAY DIFFRACTION' . x_angle_d . . . . 'X-RAY DIFFRACTION' . x_angle_d_na . . . . 'X-RAY DIFFRACTION' . x_angle_d_prot . . . . 'X-RAY DIFFRACTION' . x_angle_deg . . . . 'X-RAY DIFFRACTION' . x_angle_deg_na . . . . 'X-RAY DIFFRACTION' . x_angle_deg_prot . . . . 'X-RAY DIFFRACTION' . x_dihedral_angle_d . . . . 'X-RAY DIFFRACTION' . x_dihedral_angle_d_na . . . . 'X-RAY DIFFRACTION' . x_dihedral_angle_d_prot . . . . 'X-RAY DIFFRACTION' . x_improper_angle_d . . . . 'X-RAY DIFFRACTION' . x_improper_angle_d_na . . . . 'X-RAY DIFFRACTION' . x_improper_angle_d_prot . . . . 'X-RAY DIFFRACTION' . x_mcbond_it . . . . 'X-RAY DIFFRACTION' . x_mcangle_it . . . . 'X-RAY DIFFRACTION' . x_scbond_it . . . . 'X-RAY DIFFRACTION' . x_scangle_it . . . . 'X-RAY DIFFRACTION' . # _struct.entry_id 1ACJ _struct.title 'QUATERNARY LIGAND BINDING TO AROMATIC RESIDUES IN THE ACTIVE-SITE GORGE OF ACETYLCHOLINESTERASE' _struct.pdbx_descriptor . # _struct_keywords.entry_id 1ACJ _struct_keywords.text 'HYDROLASE(CARBOXYLIC ESTERASE)' _struct_keywords.pdbx_keywords 'HYDROLASE(CARBOXYLIC ESTERASE)' # loop_ _struct_asym.details _struct_asym.entity_id _struct_asym.id _struct_asym.pdbx_modified _struct_asym.pdbx_blank_PDB_chainid_flag ? 1 A N N ? 2 B N N ? 3 C N N # _struct_biol.id 1 _struct_biol.details . # loop_ _struct_conf.conf_type_id _struct_conf.id _struct_conf.beg_label_comp_id _struct_conf.beg_label_seq_id _struct_conf.pdbx_beg_PDB_ins_code _struct_conf.beg_label_asym_id _struct_conf.beg_label_entity_id _struct_conf.beg_auth_comp_id _struct_conf.beg_auth_seq_id _struct_conf.beg_auth_asym_id _struct_conf.end_label_comp_id _struct_conf.end_label_seq_id _struct_conf.pdbx_end_PDB_ins_code _struct_conf.end_label_asym_id _struct_conf.end_label_entity_id _struct_conf.end_auth_comp_id _struct_conf.end_auth_seq_id _struct_conf.end_auth_asym_id _struct_conf.pdbx_PDB_helix_class _struct_conf.details _struct_conf.pdbx_PDB_helix_length helx_p helx_p1 SER 79 . A 1 SER 79 A ASN 85 . A 1 ASN 85 A 1 ? 7 helx_p helx_p2 GLY 132 . A 1 GLY 132 A GLU 139 . A 1 GLU 139 A 1 ? 8 helx_p helx_p3 VAL 168 . A 1 VAL 168 A ASN 183 . A 1 ASN 183 A 1 ? 16 helx_p helx_p4 SER 200 . A 1 SER 200 A LEU 211 . A 1 LEU 211 A 1 ? 12 helx_p helx_p5 VAL 238 . A 1 VAL 238 A LEU 252 . A 1 LEU 252 A 1 ? 15 helx_p helx_p6 ASP 259 . A 1 ASP 259 A GLU 268 . A 1 GLU 268 A 1 ? 10 helx_p helx_p7 PRO 271 . A 1 PRO 271 A GLU 278 . A 1 GLU 278 A 1 ? 8 helx_p helx_p8 LEU 305 . A 1 LEU 305 A SER 311 . A 1 SER 311 A 1 ? 7 helx_p helx_p9 SER 329 . A 1 SER 329 A GLY 335 . A 1 GLY 335 A 1 ? 7 helx_p helx_p10 ARG 349 . A 1 ARG 349 A VAL 360 . A 1 VAL 360 A 1 ? 12 helx_p helx_p11 ASP 365 . A 1 ASP 365 A THR 376 . A 1 THR 376 A 1 ? 12 helx_p helx_p12 GLY 384 . A 1 GLY 384 A TYR 411 . A 1 TYR 411 A 1 ? 28 helx_p helx_p13 GLU 443 . A 1 GLU 443 A PHE 448 . A 1 PHE 448 A 1 ? 6 helx_p helx_p14 ALA 460 . A 1 ALA 460 A THR 479 . A 1 THR 479 A 1 ? 20 helx_p helx_p15 VAL 518 . A 1 VAL 518 A ALA 534 . A 1 ALA 534 A 1 ? 17 # _struct_conf_type.id HELX_P _struct_conf_type.criteria . _struct_conf_type.reference . # loop_ _struct_conn.conn_type_id _struct_conn.details _struct_conn.id _struct_conn.ptnr1_label_asym_id _struct_conn.ptnr1_label_atom_id _struct_conn.ptnr1_label_comp_id _struct_conn.ptnr1_label_seq_id _struct_conn.ptnr1_auth_asym_id _struct_conn.ptnr1_auth_comp_id _struct_conn.ptnr1_auth_seq_id _struct_conn.ptnr1_symmetry _struct_conn.ptnr2_label_asym_id _struct_conn.ptnr2_label_atom_id _struct_conn.ptnr2_label_comp_id _struct_conn.ptnr2_label_seq_id _struct_conn.ptnr2_auth_asym_id _struct_conn.ptnr2_auth_comp_id _struct_conn.ptnr2_auth_seq_id _struct_conn.ptnr2_symmetry _struct_conn.pdbx_ptnr1_PDB_ins_code _struct_conn.pdbx_ptnr1_label_alt_id _struct_conn.pdbx_ptnr1_standard_comp_id _struct_conn.pdbx_ptnr2_PDB_ins_code _struct_conn.pdbx_ptnr2_label_alt_id _struct_conn.pdbx_ptnr3_PDB_ins_code _struct_conn.pdbx_ptnr3_label_alt_id _struct_conn.pdbx_ptnr3_label_asym_id _struct_conn.pdbx_ptnr3_label_atom_id _struct_conn.pdbx_ptnr3_label_comp_id _struct_conn.pdbx_ptnr3_label_seq_id _struct_conn.pdbx_PDB_id _struct_conn.pdbx_dist_value _struct_conn.pdbx_value_order disulf ? disulf1 A SG CYS 67 A CYS 67 1_555 A SG CYS 94 A CYS 94 1_555 ? ? ? ? ? ? ? ? ? ? ? ? 2.04 ? disulf ? disulf2 A SG CYS 254 A CYS 254 1_555 A SG CYS 265 A CYS 265 1_555 ? ? ? ? ? ? ? ? ? ? ? ? 2.032 ? disulf ? disulf3 A SG CYS 402 A CYS 402 1_555 A SG CYS 521 A CYS 521 1_555 ? ? ? ? ? ? ? ? ? ? ? ? 2.068 ? # _struct_conn_type.criteria ? _struct_conn_type.id disulf _struct_conn_type.reference ? # _struct_mon_prot_cis.pdbx_id 1 _struct_mon_prot_cis.label_comp_id SER _struct_mon_prot_cis.label_seq_id 103 _struct_mon_prot_cis.label_asym_id A _struct_mon_prot_cis.label_alt_id . _struct_mon_prot_cis.pdbx_PDB_ins_code . _struct_mon_prot_cis.auth_comp_id SER _struct_mon_prot_cis.auth_seq_id 103 _struct_mon_prot_cis.auth_asym_id A _struct_mon_prot_cis.pdbx_label_comp_id_2 PRO _struct_mon_prot_cis.pdbx_label_seq_id_2 104 _struct_mon_prot_cis.pdbx_label_asym_id_2 A _struct_mon_prot_cis.pdbx_PDB_ins_code_2 . _struct_mon_prot_cis.pdbx_auth_comp_id_2 PRO _struct_mon_prot_cis.pdbx_auth_seq_id_2 104 _struct_mon_prot_cis.pdbx_auth_asym_id_2 A _struct_mon_prot_cis.pdbx_PDB_model_num 1 _struct_mon_prot_cis.pdbx_omega_angle -4.12 # loop_ _struct_sheet.id _struct_sheet.type _struct_sheet.number_strands _struct_sheet.details S1 . 12 . S2 . 2 . # loop_ _struct_sheet_order.sheet_id _struct_sheet_order.range_id_1 _struct_sheet_order.range_id_2 _struct_sheet_order.offset _struct_sheet_order.sense S1 1 2 . anti-parallel S1 2 3 . anti-parallel S1 3 4 . anti-parallel S1 4 5 . anti-parallel S1 5 6 . anti-parallel S1 6 7 . anti-parallel S1 7 8 . parallel S1 8 9 . parallel S1 9 10 . parallel S1 10 11 . parallel S1 11 12 . parallel S2 1 2 . anti-parallel # loop_ _struct_sheet_range.sheet_id _struct_sheet_range.id _struct_sheet_range.beg_label_comp_id _struct_sheet_range.beg_label_seq_id _struct_sheet_range.pdbx_beg_PDB_ins_code _struct_sheet_range.beg_label_asym_id _struct_sheet_range.beg_label_entity_id _struct_sheet_range.beg_auth_comp_id _struct_sheet_range.beg_auth_seq_id _struct_sheet_range.beg_auth_asym_id _struct_sheet_range.end_label_comp_id _struct_sheet_range.end_label_seq_id _struct_sheet_range.pdbx_end_PDB_ins_code _struct_sheet_range.end_label_asym_id _struct_sheet_range.end_label_entity_id _struct_sheet_range.end_auth_comp_id _struct_sheet_range.end_auth_seq_id _struct_sheet_range.end_auth_asym_id _struct_sheet_range.symmetry S1 1 LEU 6 . A 1 LEU 6 A THR 10 . A 1 THR 10 A ? S1 2 GLY 13 . A 1 GLY 13 A MET 16 . A 1 MET 16 A ? S1 3 THR 18 . A 1 THR 18 A PRO 21 . A 1 PRO 21 A ? S1 4 HIS 26 . A 1 HIS 26 A PRO 34 . A 1 PRO 34 A ? S1 5 VAL 57 . A 1 VAL 57 A ALA 60 . A 1 ALA 60 A ? S1 6 TYR 96 . A 1 TYR 96 A PRO 102 . A 1 PRO 102 A ? S1 7 THR 109 . A 1 THR 109 A TYR 116 . A 1 TYR 116 A ? S1 8 VAL 142 . A 1 VAL 142 A SER 147 . A 1 SER 147 A ? S1 9 THR 193 . A 1 THR 193 A GLU 199 . A 1 GLU 199 A ? S1 10 ARG 220 . A 1 ARG 220 A SER 226 . A 1 SER 226 A ? S1 11 GLN 318 . A 1 GLN 318 A GLY 328 . A 1 GLY 328 A ? S1 12 GLY 417 . A 1 GLY 417 A PHE 423 . A 1 PHE 423 A ? S2 13 PHE 502 . A 1 PHE 502 A LEU 505 . A 1 LEU 505 A ? S2 14 MET 510 . A 1 MET 510 A GLN 514 . A 1 GLN 514 A ? # loop_ _struct_site.details _struct_site.id _struct_site.pdbx_num_residues _struct_site.pdbx_evidence_code _struct_site.pdbx_auth_asym_id _struct_site.pdbx_auth_comp_id _struct_site.pdbx_auth_seq_id _struct_site.pdbx_auth_ins_code ? THA 4 Unknown ? ? ? ? 'BINDING SITE FOR RESIDUE THA A 999' AC1 7 Software A THA 999 ? # loop_ _struct_site_gen.details _struct_site_gen.id _struct_site_gen.label_alt_id _struct_site_gen.label_asym_id _struct_site_gen.label_atom_id _struct_site_gen.label_comp_id _struct_site_gen.label_seq_id _struct_site_gen.auth_asym_id _struct_site_gen.auth_comp_id _struct_site_gen.auth_seq_id _struct_site_gen.site_id _struct_site_gen.symmetry _struct_site_gen.pdbx_auth_ins_code _struct_site_gen.pdbx_num_res ? 1 ? A . SER 200 A SER 200 THA 1_555 ? 4 ? 2 ? A . HIS 440 A HIS 440 THA 1_555 ? 4 ? 3 ? A . GLU 327 A GLU 327 THA 1_555 ? 4 ? 4 ? B . THA . A THA 999 THA 1_555 ? 4 ? 5 ? A . TRP 84 A TRP 84 AC1 1_555 ? 7 ? 6 ? A . GLY 118 A GLY 118 AC1 1_555 ? 7 ? 7 ? A . GLU 199 A GLU 199 AC1 1_555 ? 7 ? 8 ? A . PHE 330 A PHE 330 AC1 1_555 ? 7 ? 9 ? A . TRP 432 A TRP 432 AC1 1_555 ? 7 ? 10 ? A . HIS 440 A HIS 440 AC1 1_555 ? 7 ? 11 ? A . GLY 441 A GLY 441 AC1 1_555 ? 7 # _database_PDB_matrix.entry_id 1ACJ _database_PDB_matrix.origx[1][1] 1 _database_PDB_matrix.origx[1][2] 0 _database_PDB_matrix.origx[1][3] 0 _database_PDB_matrix.origx[2][1] 0 _database_PDB_matrix.origx[2][2] 1 _database_PDB_matrix.origx[2][3] 0 _database_PDB_matrix.origx[3][1] 0 _database_PDB_matrix.origx[3][2] 0 _database_PDB_matrix.origx[3][3] 1 _database_PDB_matrix.origx_vector[1] 0 _database_PDB_matrix.origx_vector[2] 0 _database_PDB_matrix.origx_vector[3] 0 # _atom_sites.entry_id 1ACJ _atom_sites.fract_transf_matrix[1][1] 0.008795 _atom_sites.fract_transf_matrix[1][2] 0.005078 _atom_sites.fract_transf_matrix[1][3] 0 _atom_sites.fract_transf_matrix[2][1] 0 _atom_sites.fract_transf_matrix[2][2] 0.010156 _atom_sites.fract_transf_matrix[2][3] 0 _atom_sites.fract_transf_matrix[3][1] 0 _atom_sites.fract_transf_matrix[3][2] 0 _atom_sites.fract_transf_matrix[3][3] 0.007241 _atom_sites.fract_transf_vector[1] 0 _atom_sites.fract_transf_vector[2] 0 _atom_sites.fract_transf_vector[3] 0 # loop_ _atom_sites_footnote.id _atom_sites_footnote.text 1 'CIS PROLINE - PRO 104' 2 'RESIDUE THA 999 IS BOUND NON-COVALENTLY IN THE ACTIVE SITE.' # loop_ _atom_type.symbol C N O S # loop_ _atom_site.group_PDB _atom_site.id _atom_site.type_symbol _atom_site.label_atom_id _atom_site.label_comp_id _atom_site.label_seq_id _atom_site.label_alt_id _atom_site.pdbx_PDB_ins_code _atom_site.label_asym_id _atom_site.label_entity_id _atom_site.Cartn_x _atom_site.Cartn_y _atom_site.Cartn_z _atom_site.occupancy _atom_site.B_iso_or_equiv _atom_site.pdbx_formal_charge _atom_site.auth_atom_id _atom_site.auth_comp_id _atom_site.auth_seq_id _atom_site.auth_asym_id _atom_site.pdbx_PDB_model_num ATOM 1 N N SER 4 . . A 1 -12.503 89.084 35.130 1.00 66.28 ? N SER 4 A 1 ATOM 2 C CA SER 4 . . A 1 -12.189 87.877 35.866 1.00 63.52 ? CA SER 4 A 1 ATOM 3 C C SER 4 . . A 1 -11.066 88.196 36.842 1.00 59.52 ? C SER 4 A 1 ATOM 4 O O SER 4 . . A 1 -11.260 89.101 37.633 1.00 57.7 ? O SER 4 A 1 ATOM 5 C CB SER 4 . . A 1 -12.025 86.720 34.856 1.00 67.07 ? CB SER 4 A 1 ATOM 6 O OG SER 4 . . A 1 -13.195 86.792 34.018 1.00 70.02 ? OG SER 4 A 1 ATOM 7 N N GLU 5 . . A 1 -9.920 87.515 36.768 1.00 54.99 ? N GLU 5 A 1 ATOM 8 C CA GLU 5 . . A 1 -8.763 87.673 37.662 1.00 47.42 ? CA GLU 5 A 1 ATOM 9 C C GLU 5 . . A 1 -9.082 86.841 38.872 1.00 43.05 ? C GLU 5 A 1 ATOM 10 O O GLU 5 . . A 1 -8.332 85.956 39.236 1.00 44.4 ? O GLU 5 A 1 ATOM 11 C CB GLU 5 . . A 1 -8.315 89.106 38.012 1.00 47.14 ? CB GLU 5 A 1 ATOM 12 C CG GLU 5 . . A 1 -7.047 89.190 38.917 1.00 51.13 ? CG GLU 5 A 1 ATOM 13 C CD GLU 5 . . A 1 -5.714 88.670 38.353 1.00 52.76 ? CD GLU 5 A 1 ATOM 14 O OE1 GLU 5 . . A 1 -5.502 88.765 37.150 1.00 54.93 ? OE1 GLU 5 A 1 ATOM 15 O OE2 GLU 5 . . A 1 -4.880 88.179 39.122 1.00 56.48 ? OE2 GLU 5 A 1 ATOM 16 N N LEU 6 . . A 1 -10.253 87.138 39.444 1.00 36.79 ? N LEU 6 A 1 ATOM 17 C CA LEU 6 . . A 1 -10.748 86.426 40.612 1.00 32.75 ? CA LEU 6 A 1 ATOM 18 C C LEU 6 . . A 1 -11.840 85.431 40.295 1.00 33.35 ? C LEU 6 A 1 ATOM 19 O O LEU 6 . . A 1 -12.296 84.700 41.162 1.00 35.53 ? O LEU 6 A 1 ATOM 20 C CB LEU 6 . . A 1 -11.321 87.429 41.633 1.00 28.61 ? CB LEU 6 A 1 ATOM 21 C CG LEU 6 . . A 1 -10.276 87.885 42.667 1.00 29.95 ? CG LEU 6 A 1 ATOM 22 C CD1 LEU 6 . . A 1 -9.060 88.579 42.040 1.00 28.52 ? CD1 LEU 6 A 1 ATOM 23 C CD2 LEU 6 . . A 1 -10.937 88.762 43.732 1.00 28.46 ? CD2 LEU 6 A 1 ATOM 24 N N LEU 7 . . A 1 -12.302 85.444 39.053 1.00 33.35 ? N LEU 7 A 1 ATOM 25 C CA LEU 7 . . A 1 -13.363 84.515 38.679 1.00 33.07 ? CA LEU 7 A 1 ATOM 26 C C LEU 7 . . A 1 -12.689 83.488 37.822 1.00 32.11 ? C LEU 7 A 1 ATOM 27 O O LEU 7 . . A 1 -12.018 83.906 36.874 1.00 36.48 ? O LEU 7 A 1 ATOM 28 C CB LEU 7 . . A 1 -14.409 85.233 37.811 1.00 33.65 ? CB LEU 7 A 1 ATOM 29 C CG LEU 7 . . A 1 -15.741 84.489 37.662 1.00 33.73 ? CG LEU 7 A 1 ATOM 30 C CD1 LEU 7 . . A 1 -15.669 83.103 37.017 1.00 34.68 ? CD1 LEU 7 A 1 ATOM 31 C CD2 LEU 7 . . A 1 -16.471 84.394 38.993 1.00 34.9 ? CD2 LEU 7 A 1 ATOM 32 N N VAL 8 . . A 1 -12.856 82.204 38.136 1.00 24.81 ? N VAL 8 A 1 ATOM 33 C CA VAL 8 . . A 1 -12.232 81.181 37.334 1.00 21.36 ? CA VAL 8 A 1 ATOM 34 C C VAL 8 . . A 1 -13.261 80.103 37.069 1.00 25.4 ? C VAL 8 A 1 ATOM 35 O O VAL 8 . . A 1 -14.082 79.793 37.921 1.00 27.94 ? O VAL 8 A 1 ATOM 36 C CB VAL 8 . . A 1 -11.015 80.653 38.107 1.00 15.33 ? CB VAL 8 A 1 ATOM 37 C CG1 VAL 8 . . A 1 -10.339 79.451 37.430 1.00 17.12 ? CG1 VAL 8 A 1 ATOM 38 C CG2 VAL 8 . . A 1 -9.983 81.780 38.306 1.00 14.32 ? CG2 VAL 8 A 1 ATOM 39 N N ASN 9 . . A 1 -13.228 79.552 35.849 1.00 29.47 ? N ASN 9 A 1 ATOM 40 C CA ASN 9 . . A 1 -14.133 78.459 35.493 1.00 33.22 ? CA ASN 9 A 1 ATOM 41 C C ASN 9 . . A 1 -13.227 77.276 35.611 1.00 34.13 ? C ASN 9 A 1 ATOM 42 O O ASN 9 . . A 1 -12.125 77.308 35.074 1.00 35.41 ? O ASN 9 A 1 ATOM 43 C CB ASN 9 . . A 1 -14.555 78.386 34.013 1.00 38.11 ? CB ASN 9 A 1 ATOM 44 C CG ASN 9 . . A 1 -15.552 79.424 33.597 1.00 42.62 ? CG ASN 9 A 1 ATOM 45 O OD1 ASN 9 . . A 1 -16.720 79.332 33.924 1.00 48.35 ? OD1 ASN 9 A 1 ATOM 46 N ND2 ASN 9 . . A 1 -15.081 80.421 32.850 1.00 41.34 ? ND2 ASN 9 A 1 ATOM 47 N N THR 10 . . A 1 -13.656 76.260 36.320 1.00 33.2 ? N THR 10 A 1 ATOM 48 C CA THR 10 . . A 1 -12.829 75.086 36.438 1.00 30.23 ? CA THR 10 A 1 ATOM 49 C C THR 10 . . A 1 -13.712 74.031 35.844 1.00 31.69 ? C THR 10 A 1 ATOM 50 O O THR 10 . . A 1 -14.915 74.252 35.715 1.00 35.98 ? O THR 10 A 1 ATOM 51 C CB THR 10 . . A 1 -12.478 74.820 37.913 1.00 27.41 ? CB THR 10 A 1 ATOM 52 O OG1 THR 10 . . A 1 -13.619 74.419 38.674 1.00 24.65 ? OG1 THR 10 A 1 ATOM 53 C CG2 THR 10 . . A 1 -11.894 76.058 38.615 1.00 27.48 ? CG2 THR 10 A 1 ATOM 54 N N LYS 11 . . A 1 -13.156 72.866 35.542 1.00 27.84 ? N LYS 11 A 1 ATOM 55 C CA LYS 11 . . A 1 -14.023 71.850 34.980 1.00 24.67 ? CA LYS 11 A 1 ATOM 56 C C LYS 11 . . A 1 -15.154 71.440 35.929 1.00 24.68 ? C LYS 11 A 1 ATOM 57 O O LYS 11 . . A 1 -16.072 70.775 35.486 1.00 27.54 ? O LYS 11 A 1 ATOM 58 C CB LYS 11 . . A 1 -13.208 70.653 34.493 1.00 17.2 ? CB LYS 11 A 1 ATOM 59 C CG LYS 11 . . A 1 -12.087 71.099 33.547 1.00 14.65 ? CG LYS 11 A 1 ATOM 60 C CD LYS 11 . . A 1 -11.250 69.939 33.014 1.00 16.35 ? CD LYS 11 A 1 ATOM 61 C CE LYS 11 . . A 1 -9.911 70.312 32.358 1.00 19.73 ? CE LYS 11 A 1 ATOM 62 N NZ LYS 11 . . A 1 -9.107 69.103 32.179 1.00 22.74 ? NZ LYS 11 A 1 ATOM 63 N N SER 12 . . A 1 -15.078 71.792 37.231 1.00 27.83 ? N SER 12 A 1 ATOM 64 C CA SER 12 . . A 1 -16.163 71.425 38.154 1.00 28.06 ? CA SER 12 A 1 ATOM 65 C C SER 12 . . A 1 -17.186 72.558 38.349 1.00 29.85 ? C SER 12 A 1 ATOM 66 O O SER 12 . . A 1 -18.303 72.296 38.787 1.00 26.76 ? O SER 12 A 1 ATOM 67 C CB SER 12 . . A 1 -15.645 71.067 39.569 1.00 28.31 ? CB SER 12 A 1 ATOM 68 O OG SER 12 . . A 1 -14.456 70.262 39.614 1.00 28.89 ? OG SER 12 A 1 ATOM 69 N N GLY 13 . . A 1 -16.789 73.809 38.067 1.00 27.92 ? N GLY 13 A 1 ATOM 70 C CA GLY 13 . . A 1 -17.743 74.889 38.268 1.00 30.42 ? CA GLY 13 A 1 ATOM 71 C C GLY 13 . . A 1 -16.970 76.173 38.361 1.00 32.86 ? C GLY 13 A 1 ATOM 72 O O GLY 13 . . A 1 -15.750 76.147 38.199 1.00 31.43 ? O GLY 13 A 1 ATOM 73 N N LYS 14 . . A 1 -17.661 77.300 38.603 1.00 34.06 ? N LYS 14 A 1 ATOM 74 C CA LYS 14 . . A 1 -16.946 78.577 38.695 1.00 35.67 ? CA LYS 14 A 1 ATOM 75 C C LYS 14 . . A 1 -16.546 78.847 40.127 1.00 34.96 ? C LYS 14 A 1 ATOM 76 O O LYS 14 . . A 1 -17.215 78.370 41.034 1.00 34.65 ? O LYS 14 A 1 ATOM 77 C CB LYS 14 . . A 1 -17.839 79.721 38.192 1.00 38.99 ? CB LYS 14 A 1 ATOM 78 C CG LYS 14 . . A 1 -17.873 79.759 36.661 1.00 47.77 ? CG LYS 14 A 1 ATOM 79 C CD LYS 14 . . A 1 -18.766 80.858 36.070 1.00 55.48 ? CD LYS 14 A 1 ATOM 80 C CE LYS 14 . . A 1 -20.267 80.650 36.336 1.00 64.81 ? CE LYS 14 A 1 ATOM 81 N NZ LYS 14 . . A 1 -20.749 79.427 35.705 1.00 71 ? NZ LYS 14 A 1 ATOM 82 N N VAL 15 . . A 1 -15.479 79.629 40.328 1.00 34.04 ? N VAL 15 A 1 ATOM 83 C CA VAL 15 . . A 1 -15.026 79.952 41.667 1.00 32.93 ? CA VAL 15 A 1 ATOM 84 C C VAL 15 . . A 1 -14.591 81.417 41.683 1.00 34.62 ? C VAL 15 A 1 ATOM 85 O O VAL 15 . . A 1 -13.953 81.902 40.751 1.00 29.89 ? O VAL 15 A 1 ATOM 86 C CB VAL 15 . . A 1 -13.875 79.002 42.098 1.00 29.03 ? CB VAL 15 A 1 ATOM 87 C CG1 VAL 15 . . A 1 -14.269 77.516 42.075 1.00 29.98 ? CG1 VAL 15 A 1 ATOM 88 C CG2 VAL 15 . . A 1 -12.622 79.141 41.229 1.00 31.49 ? CG2 VAL 15 A 1 ATOM 89 N N MET 16 . . A 1 -14.981 82.082 42.777 1.00 37.7 ? N MET 16 A 1 ATOM 90 C CA MET 16 . . A 1 -14.696 83.486 43.083 1.00 39.31 ? CA MET 16 A 1 ATOM 91 C C MET 16 . . A 1 -13.672 83.472 44.208 1.00 37.45 ? C MET 16 A 1 ATOM 92 O O MET 16 . . A 1 -13.922 82.839 45.227 1.00 37.64 ? O MET 16 A 1 ATOM 93 C CB MET 16 . . A 1 -15.964 84.164 43.671 1.00 43.76 ? CB MET 16 A 1 ATOM 94 C CG MET 16 . . A 1 -16.786 84.967 42.656 1.00 51.8 ? CG MET 16 A 1 ATOM 95 S SD MET 16 . . A 1 -15.852 86.472 42.182 1.00 59.52 ? SD MET 16 A 1 ATOM 96 C CE MET 16 . . A 1 -16.117 87.473 43.685 1.00 62.28 ? CE MET 16 A 1 ATOM 97 N N GLY 17 . . A 1 -12.555 84.166 44.044 1.00 35.12 ? N GLY 17 A 1 ATOM 98 C CA GLY 17 . . A 1 -11.542 84.181 45.098 1.00 31.94 ? CA GLY 17 A 1 ATOM 99 C C GLY 17 . . A 1 -11.538 85.515 45.789 1.00 29.25 ? C GLY 17 A 1 ATOM 100 O O GLY 17 . . A 1 -12.538 86.225 45.821 1.00 29.77 ? O GLY 17 A 1 ATOM 101 N N THR 18 . . A 1 -10.387 85.877 46.335 1.00 29.14 ? N THR 18 A 1 ATOM 102 C CA THR 18 . . A 1 -10.240 87.143 47.021 1.00 32.39 ? CA THR 18 A 1 ATOM 103 C C THR 18 . . A 1 -8.877 87.671 46.695 1.00 29.82 ? C THR 18 A 1 ATOM 104 O O THR 18 . . A 1 -7.952 86.944 46.354 1.00 29.28 ? O THR 18 A 1 ATOM 105 C CB THR 18 . . A 1 -10.270 86.929 48.552 1.00 38.14 ? CB THR 18 A 1 ATOM 106 O OG1 THR 18 . . A 1 -11.384 86.119 48.917 1.00 42.11 ? OG1 THR 18 A 1 ATOM 107 C CG2 THR 18 . . A 1 -10.355 88.216 49.399 1.00 41.82 ? CG2 THR 18 A 1 ATOM 108 N N ARG 19 . . A 1 -8.772 88.981 46.807 1.00 28.01 ? N ARG 19 A 1 ATOM 109 C CA ARG 19 . . A 1 -7.503 89.605 46.570 1.00 29.07 ? CA ARG 19 A 1 ATOM 110 C C ARG 19 . . A 1 -6.948 89.704 47.989 1.00 30.93 ? C ARG 19 A 1 ATOM 111 O O ARG 19 . . A 1 -7.634 90.258 48.842 1.00 35.56 ? O ARG 19 A 1 ATOM 112 C CB ARG 19 . . A 1 -7.758 90.976 45.920 1.00 28.93 ? CB ARG 19 A 1 ATOM 113 C CG ARG 19 . . A 1 -6.503 91.613 45.339 1.00 32.23 ? CG ARG 19 A 1 ATOM 114 C CD ARG 19 . . A 1 -6.762 93.028 44.816 1.00 35.26 ? CD ARG 19 A 1 ATOM 115 N N VAL 20 . . A 1 -5.760 89.164 48.263 1.00 30.18 ? N VAL 20 A 1 ATOM 116 C CA VAL 20 . . A 1 -5.210 89.235 49.617 1.00 26.81 ? CA VAL 20 A 1 ATOM 117 C C VAL 20 . . A 1 -3.984 90.126 49.576 1.00 28.42 ? C VAL 20 A 1 ATOM 118 O O VAL 20 . . A 1 -3.243 90.053 48.604 1.00 28.65 ? O VAL 20 A 1 ATOM 119 C CB VAL 20 . . A 1 -4.849 87.825 50.132 1.00 25.26 ? CB VAL 20 A 1 ATOM 120 C CG1 VAL 20 . . A 1 -6.086 86.908 50.086 1.00 20.35 ? CG1 VAL 20 A 1 ATOM 121 C CG2 VAL 20 . . A 1 -3.672 87.168 49.377 1.00 25.28 ? CG2 VAL 20 A 1 ATOM 122 N N PRO 21 . . A 1 -3.764 90.961 50.603 1.00 29.36 ? N PRO 21 A 1 ATOM 123 C CA PRO 21 . . A 1 -2.543 91.749 50.665 1.00 28.64 ? CA PRO 21 A 1 ATOM 124 C C PRO 21 . . A 1 -1.347 90.886 50.931 1.00 28.38 ? C PRO 21 A 1 ATOM 125 O O PRO 21 . . A 1 -1.405 89.986 51.758 1.00 29.32 ? O PRO 21 A 1 ATOM 126 C CB PRO 21 . . A 1 -2.741 92.681 51.869 1.00 30.26 ? CB PRO 21 A 1 ATOM 127 C CG PRO 21 . . A 1 -4.219 92.582 52.263 1.00 31.39 ? CG PRO 21 A 1 ATOM 128 C CD PRO 21 . . A 1 -4.740 91.285 51.635 1.00 31.49 ? CD PRO 21 A 1 ATOM 129 N N VAL 22 . . A 1 -0.249 91.183 50.261 1.00 29.82 ? N VAL 22 A 1 ATOM 130 C CA VAL 22 . . A 1 0.960 90.419 50.471 1.00 31.13 ? CA VAL 22 A 1 ATOM 131 C C VAL 22 . . A 1 2.012 91.460 50.498 1.00 34 ? C VAL 22 A 1 ATOM 132 O O VAL 22 . . A 1 2.306 92.090 49.498 1.00 36.68 ? O VAL 22 A 1 ATOM 133 C CB VAL 22 . . A 1 1.232 89.459 49.316 1.00 28.17 ? CB VAL 22 A 1 ATOM 134 C CG1 VAL 22 . . A 1 2.433 88.577 49.605 1.00 27.98 ? CG1 VAL 22 A 1 ATOM 135 C CG2 VAL 22 . . A 1 0.011 88.599 49.042 1.00 33 ? CG2 VAL 22 A 1 ATOM 136 N N LEU 23 . . A 1 2.605 91.635 51.659 1.00 35.38 ? N LEU 23 A 1 ATOM 137 C CA LEU 23 . . A 1 3.623 92.660 51.758 1.00 37.84 ? CA LEU 23 A 1 ATOM 138 C C LEU 23 . . A 1 3.003 93.998 51.372 1.00 43.58 ? C LEU 23 A 1 ATOM 139 O O LEU 23 . . A 1 2.056 94.464 51.991 1.00 47.15 ? O LEU 23 A 1 ATOM 140 C CB LEU 23 . . A 1 4.926 92.342 51.009 1.00 34.91 ? CB LEU 23 A 1 ATOM 141 C CG LEU 23 . . A 1 5.762 91.224 51.648 1.00 37.14 ? CG LEU 23 A 1 ATOM 142 C CD1 LEU 23 . . A 1 5.306 89.823 51.252 1.00 37.74 ? CD1 LEU 23 A 1 ATOM 143 C CD2 LEU 23 . . A 1 7.228 91.372 51.229 1.00 43.47 ? CD2 LEU 23 A 1 ATOM 144 N N SER 24 . . A 1 3.546 94.547 50.304 1.00 45.59 ? N SER 24 A 1 ATOM 145 C CA SER 24 . . A 1 3.151 95.833 49.783 1.00 47.78 ? CA SER 24 A 1 ATOM 146 C C SER 24 . . A 1 2.170 95.764 48.633 1.00 46.42 ? C SER 24 A 1 ATOM 147 O O SER 24 . . A 1 1.802 96.789 48.070 1.00 49.47 ? O SER 24 A 1 ATOM 148 C CB SER 24 . . A 1 4.454 96.470 49.252 1.00 53.04 ? CB SER 24 A 1 ATOM 149 O OG SER 24 . . A 1 5.276 95.514 48.535 1.00 56.67 ? OG SER 24 A 1 ATOM 150 N N SER 25 . . A 1 1.764 94.551 48.285 1.00 43.6 ? N SER 25 A 1 ATOM 151 C CA SER 25 . . A 1 0.900 94.351 47.149 1.00 41.55 ? CA SER 25 A 1 ATOM 152 C C SER 25 . . A 1 -0.283 93.474 47.480 1.00 39.27 ? C SER 25 A 1 ATOM 153 O O SER 25 . . A 1 -0.777 93.456 48.602 1.00 42.44 ? O SER 25 A 1 ATOM 154 C CB SER 25 . . A 1 1.780 93.725 46.060 1.00 43.12 ? CB SER 25 A 1 ATOM 155 O OG SER 25 . . A 1 3.058 94.368 46.008 1.00 49.23 ? OG SER 25 A 1 ATOM 156 N N HIS 26 . . A 1 -0.731 92.728 46.465 1.00 35.32 ? N HIS 26 A 1 ATOM 157 C CA HIS 26 . . A 1 -1.858 91.841 46.579 1.00 32.06 ? CA HIS 26 A 1 ATOM 158 C C HIS 26 . . A 1 -1.588 90.547 45.794 1.00 29.59 ? C HIS 26 A 1 ATOM 159 O O HIS 26 . . A 1 -0.578 90.415 45.113 1.00 31.42 ? O HIS 26 A 1 ATOM 160 C CB HIS 26 . . A 1 -3.032 92.623 45.990 1.00 31.02 ? CB HIS 26 A 1 ATOM 161 N N ILE 27 . . A 1 -2.509 89.600 45.908 1.00 21.5 ? N ILE 27 A 1 ATOM 162 C CA ILE 27 . . A 1 -2.427 88.321 45.230 1.00 20.27 ? CA ILE 27 A 1 ATOM 163 C C ILE 27 . . A 1 -3.851 87.860 45.203 1.00 21.51 ? C ILE 27 A 1 ATOM 164 O O ILE 27 . . A 1 -4.717 88.495 45.793 1.00 19.8 ? O ILE 27 A 1 ATOM 165 C CB ILE 27 . . A 1 -1.505 87.378 46.027 1.00 19.81 ? CB ILE 27 A 1 ATOM 166 C CG1 ILE 27 . . A 1 -0.111 87.355 45.413 1.00 25.98 ? CG1 ILE 27 A 1 ATOM 167 C CG2 ILE 27 . . A 1 -2.007 85.970 46.354 1.00 21.89 ? CG2 ILE 27 A 1 ATOM 168 C CD1 ILE 27 . . A 1 0.663 86.040 45.648 1.00 33.64 ? CD1 ILE 27 A 1 ATOM 169 N N SER 28 . . A 1 -4.094 86.767 44.510 1.00 21.19 ? N SER 28 A 1 ATOM 170 C CA SER 28 . . A 1 -5.439 86.251 44.469 1.00 25.17 ? CA SER 28 A 1 ATOM 171 C C SER 28 . . A 1 -5.369 85.028 45.334 1.00 25.66 ? C SER 28 A 1 ATOM 172 O O SER 28 . . A 1 -4.345 84.353 45.388 1.00 30.04 ? O SER 28 A 1 ATOM 173 C CB SER 28 . . A 1 -5.835 85.861 43.030 1.00 29.04 ? CB SER 28 A 1 ATOM 174 O OG SER 28 . . A 1 -5.758 86.989 42.156 1.00 36.88 ? OG SER 28 A 1 ATOM 175 N N ALA 29 . . A 1 -6.460 84.718 46.010 1.00 23.77 ? N ALA 29 A 1 ATOM 176 C CA ALA 29 . . A 1 -6.460 83.548 46.848 1.00 21.82 ? CA ALA 29 A 1 ATOM 177 C C ALA 29 . . A 1 -7.798 82.928 46.654 1.00 22.7 ? C ALA 29 A 1 ATOM 178 O O ALA 29 . . A 1 -8.797 83.637 46.615 1.00 21.72 ? O ALA 29 A 1 ATOM 179 C CB ALA 29 . . A 1 -6.325 83.972 48.315 1.00 24.17 ? CB ALA 29 A 1 ATOM 180 N N PHE 30 . . A 1 -7.788 81.613 46.502 1.00 22.31 ? N PHE 30 A 1 ATOM 181 C CA PHE 30 . . A 1 -9.018 80.867 46.330 1.00 23.55 ? CA PHE 30 A 1 ATOM 182 C C PHE 30 . . A 1 -8.917 79.880 47.469 1.00 24.51 ? C PHE 30 A 1 ATOM 183 O O PHE 30 . . A 1 -8.094 78.969 47.399 1.00 27.63 ? O PHE 30 A 1 ATOM 184 C CB PHE 30 . . A 1 -9.061 80.119 44.960 1.00 25.71 ? CB PHE 30 A 1 ATOM 185 C CG PHE 30 . . A 1 -9.027 81.019 43.728 1.00 21.98 ? CG PHE 30 A 1 ATOM 186 C CD1 PHE 30 . . A 1 -7.797 81.505 43.221 1.00 18.64 ? CD1 PHE 30 A 1 ATOM 187 C CD2 PHE 30 . . A 1 -10.233 81.399 43.094 1.00 19.09 ? CD2 PHE 30 A 1 ATOM 188 C CE1 PHE 30 . . A 1 -7.779 82.375 42.119 1.00 16.13 ? CE1 PHE 30 A 1 ATOM 189 C CE2 PHE 30 . . A 1 -10.221 82.265 41.995 1.00 12.59 ? CE2 PHE 30 A 1 ATOM 190 C CZ PHE 30 . . A 1 -8.995 82.757 41.517 1.00 19.18 ? CZ PHE 30 A 1 ATOM 191 N N LEU 31 . . A 1 -9.699 80.075 48.528 1.00 22.04 ? N LEU 31 A 1 ATOM 192 C CA LEU 31 . . A 1 -9.615 79.160 49.663 1.00 18.95 ? CA LEU 31 A 1 ATOM 193 C C LEU 31 . . A 1 -10.854 78.281 49.734 1.00 20.31 ? C LEU 31 A 1 ATOM 194 O O LEU 31 . . A 1 -11.951 78.708 49.409 1.00 22.57 ? O LEU 31 A 1 ATOM 195 C CB LEU 31 . . A 1 -9.615 79.944 50.992 1.00 15.9 ? CB LEU 31 A 1 ATOM 196 C CG LEU 31 . . A 1 -8.438 80.872 51.338 1.00 10.17 ? CG LEU 31 A 1 ATOM 197 C CD1 LEU 31 . . A 1 -7.296 80.912 50.334 1.00 9.79 ? CD1 LEU 31 A 1 ATOM 198 C CD2 LEU 31 . . A 1 -8.958 82.277 51.614 1.00 7.92 ? CD2 LEU 31 A 1 ATOM 199 N N GLY 32 . . A 1 -10.675 77.043 50.189 1.00 19.63 ? N GLY 32 A 1 ATOM 200 C CA GLY 32 . . A 1 -11.825 76.159 50.338 1.00 17.79 ? CA GLY 32 A 1 ATOM 201 C C GLY 32 . . A 1 -12.485 75.571 49.094 1.00 17.48 ? C GLY 32 A 1 ATOM 202 O O GLY 32 . . A 1 -13.682 75.307 49.118 1.00 19.31 ? O GLY 32 A 1 ATOM 203 N N ILE 33 . . A 1 -11.741 75.327 47.998 1.00 16.16 ? N ILE 33 A 1 ATOM 204 C CA ILE 33 . . A 1 -12.403 74.743 46.822 1.00 12.47 ? CA ILE 33 A 1 ATOM 205 C C ILE 33 . . A 1 -12.593 73.236 47.093 1.00 11.92 ? C ILE 33 A 1 ATOM 206 O O ILE 33 . . A 1 -11.624 72.549 47.397 1.00 15.94 ? O ILE 33 A 1 ATOM 207 C CB ILE 33 . . A 1 -11.539 74.952 45.567 1.00 9.82 ? CB ILE 33 A 1 ATOM 208 C CG1 ILE 33 . . A 1 -11.207 76.435 45.302 1.00 9.7 ? CG1 ILE 33 A 1 ATOM 209 C CG2 ILE 33 . . A 1 -12.199 74.334 44.332 1.00 11.4 ? CG2 ILE 33 A 1 ATOM 210 C CD1 ILE 33 . . A 1 -10.035 76.570 44.319 1.00 10.55 ? CD1 ILE 33 A 1 ATOM 211 N N PRO 34 . . A 1 -13.822 72.711 47.015 1.00 9.19 ? N PRO 34 A 1 ATOM 212 C CA PRO 34 . . A 1 -14.031 71.303 47.350 1.00 12.31 ? CA PRO 34 A 1 ATOM 213 C C PRO 34 . . A 1 -13.398 70.436 46.293 1.00 13.3 ? C PRO 34 A 1 ATOM 214 O O PRO 34 . . A 1 -13.393 70.816 45.138 1.00 18.57 ? O PRO 34 A 1 ATOM 215 C CB PRO 34 . . A 1 -15.562 71.124 47.334 1.00 8.07 ? CB PRO 34 A 1 ATOM 216 C CG PRO 34 . . A 1 -16.099 72.321 46.537 1.00 5.81 ? CG PRO 34 A 1 ATOM 217 C CD PRO 34 . . A 1 -15.028 73.419 46.629 1.00 7.7 ? CD PRO 34 A 1 ATOM 218 N N PHE 35 . . A 1 -12.895 69.263 46.671 1.00 14.36 ? N PHE 35 A 1 ATOM 219 C CA PHE 35 . . A 1 -12.300 68.406 45.655 1.00 9.91 ? CA PHE 35 A 1 ATOM 220 C C PHE 35 . . A 1 -12.831 66.998 45.693 1.00 12.79 ? C PHE 35 A 1 ATOM 221 O O PHE 35 . . A 1 -12.381 66.173 44.914 1.00 15.8 ? O PHE 35 A 1 ATOM 222 C CB PHE 35 . . A 1 -10.776 68.408 45.715 1.00 11.07 ? CB PHE 35 A 1 ATOM 223 C CG PHE 35 . . A 1 -10.152 67.808 46.961 1.00 17.39 ? CG PHE 35 A 1 ATOM 224 C CD1 PHE 35 . . A 1 -10.133 66.414 47.151 1.00 16.8 ? CD1 PHE 35 A 1 ATOM 225 C CD2 PHE 35 . . A 1 -9.518 68.631 47.914 1.00 19.76 ? CD2 PHE 35 A 1 ATOM 226 C CE1 PHE 35 . . A 1 -9.469 65.840 48.245 1.00 18.35 ? CE1 PHE 35 A 1 ATOM 227 C CE2 PHE 35 . . A 1 -8.852 68.058 49.009 1.00 19.78 ? CE2 PHE 35 A 1 ATOM 228 C CZ PHE 35 . . A 1 -8.822 66.664 49.171 1.00 20.22 ? CZ PHE 35 A 1 ATOM 229 N N ALA 36 . . A 1 -13.774 66.688 46.592 1.00 10.85 ? N ALA 36 A 1 ATOM 230 C CA ALA 36 . . A 1 -14.325 65.340 46.667 1.00 8.56 ? CA ALA 36 A 1 ATOM 231 C C ALA 36 . . A 1 -15.632 65.480 47.393 1.00 12.49 ? C ALA 36 A 1 ATOM 232 O O ALA 36 . . A 1 -15.897 66.525 47.967 1.00 18.58 ? O ALA 36 A 1 ATOM 233 C CB ALA 36 . . A 1 -13.386 64.415 47.425 1.00 6.98 ? CB ALA 36 A 1 ATOM 234 N N GLU 37 . . A 1 -16.480 64.461 47.356 1.00 17.66 ? N GLU 37 A 1 ATOM 235 C CA GLU 37 . . A 1 -17.760 64.582 48.069 1.00 21.71 ? CA GLU 37 A 1 ATOM 236 C C GLU 37 . . A 1 -17.514 64.410 49.571 1.00 22.94 ? C GLU 37 A 1 ATOM 237 O O GLU 37 . . A 1 -16.832 63.452 49.918 1.00 26.27 ? O GLU 37 A 1 ATOM 238 C CB GLU 37 . . A 1 -18.750 63.467 47.648 1.00 23.74 ? CB GLU 37 A 1 ATOM 239 C CG GLU 37 . . A 1 -19.328 63.616 46.228 1.00 27.33 ? CG GLU 37 A 1 ATOM 240 C CD GLU 37 . . A 1 -20.406 64.704 46.157 1.00 31.25 ? CD GLU 37 A 1 ATOM 241 O OE1 GLU 37 . . A 1 -21.535 64.424 46.561 1.00 34.04 ? OE1 GLU 37 A 1 ATOM 242 O OE2 GLU 37 . . A 1 -20.126 65.817 45.704 1.00 30.36 ? OE2 GLU 37 A 1 ATOM 243 N N PRO 38 . . A 1 -18.101 65.289 50.436 1.00 23.11 ? N PRO 38 A 1 ATOM 244 C CA PRO 38 . . A 1 -17.897 65.221 51.887 1.00 17.99 ? CA PRO 38 A 1 ATOM 245 C C PRO 38 . . A 1 -18.053 63.833 52.455 1.00 17.78 ? C PRO 38 A 1 ATOM 246 O O PRO 38 . . A 1 -19.148 63.295 52.367 1.00 23.08 ? O PRO 38 A 1 ATOM 247 C CB PRO 38 . . A 1 -18.999 66.109 52.467 1.00 15.25 ? CB PRO 38 A 1 ATOM 248 C CG PRO 38 . . A 1 -19.381 67.077 51.348 1.00 21.82 ? CG PRO 38 A 1 ATOM 249 C CD PRO 38 . . A 1 -19.040 66.343 50.042 1.00 25.22 ? CD PRO 38 A 1 ATOM 250 N N PRO 39 . . A 1 -16.988 63.271 53.040 1.00 14.62 ? N PRO 39 A 1 ATOM 251 C CA PRO 39 . . A 1 -17.013 61.878 53.449 1.00 14.68 ? CA PRO 39 A 1 ATOM 252 C C PRO 39 . . A 1 -17.702 61.743 54.784 1.00 18.19 ? C PRO 39 A 1 ATOM 253 O O PRO 39 . . A 1 -17.113 61.328 55.779 1.00 26.5 ? O PRO 39 A 1 ATOM 254 C CB PRO 39 . . A 1 -15.525 61.549 53.563 1.00 12.52 ? CB PRO 39 A 1 ATOM 255 C CG PRO 39 . . A 1 -14.860 62.880 53.931 1.00 13.31 ? CG PRO 39 A 1 ATOM 256 C CD PRO 39 . . A 1 -15.722 63.950 53.278 1.00 10.24 ? CD PRO 39 A 1 ATOM 257 N N VAL 40 . . A 1 -18.959 62.123 54.810 1.00 17.25 ? N VAL 40 A 1 ATOM 258 C CA VAL 40 . . A 1 -19.699 62.057 56.038 1.00 17.22 ? CA VAL 40 A 1 ATOM 259 C C VAL 40 . . A 1 -20.662 60.892 55.947 1.00 20.33 ? C VAL 40 A 1 ATOM 260 O O VAL 40 . . A 1 -20.742 60.152 54.976 1.00 25.8 ? O VAL 40 A 1 ATOM 261 C CB VAL 40 . . A 1 -20.370 63.440 56.216 1.00 15.36 ? CB VAL 40 A 1 ATOM 262 C CG1 VAL 40 . . A 1 -19.347 64.601 56.138 1.00 6.48 ? CG1 VAL 40 A 1 ATOM 263 C CG2 VAL 40 . . A 1 -21.509 63.677 55.208 1.00 18.85 ? CG2 VAL 40 A 1 ATOM 264 N N GLY 41 . . A 1 -21.420 60.721 57.009 1.00 24.29 ? N GLY 41 A 1 ATOM 265 C CA GLY 41 . . A 1 -22.414 59.661 57.013 1.00 25.93 ? CA GLY 41 A 1 ATOM 266 C C GLY 41 . . A 1 -21.868 58.298 56.733 1.00 26.15 ? C GLY 41 A 1 ATOM 267 O O GLY 41 . . A 1 -20.822 57.901 57.228 1.00 30.02 ? O GLY 41 A 1 ATOM 268 N N ASN 42 . . A 1 -22.623 57.602 55.878 1.00 28.14 ? N ASN 42 A 1 ATOM 269 C CA ASN 42 . . A 1 -22.273 56.252 55.477 1.00 31.52 ? CA ASN 42 A 1 ATOM 270 C C ASN 42 . . A 1 -20.982 56.182 54.642 1.00 32.76 ? C ASN 42 A 1 ATOM 271 O O ASN 42 . . A 1 -20.514 55.113 54.276 1.00 31.62 ? O ASN 42 A 1 ATOM 272 C CB ASN 42 . . A 1 -23.492 55.583 54.843 1.00 29.49 ? CB ASN 42 A 1 ATOM 273 N N MET 43 . . A 1 -20.390 57.351 54.357 1.00 33.93 ? N MET 43 A 1 ATOM 274 C CA MET 43 . . A 1 -19.153 57.405 53.590 1.00 34.65 ? CA MET 43 A 1 ATOM 275 C C MET 43 . . A 1 -17.935 57.446 54.473 1.00 33.26 ? C MET 43 A 1 ATOM 276 O O MET 43 . . A 1 -16.805 57.433 53.997 1.00 34.27 ? O MET 43 A 1 ATOM 277 C CB MET 43 . . A 1 -19.165 58.630 52.682 1.00 37.67 ? CB MET 43 A 1 ATOM 278 C CG MET 43 . . A 1 -20.371 58.550 51.737 1.00 40.13 ? CG MET 43 A 1 ATOM 279 S SD MET 43 . . A 1 -19.833 59.076 50.095 1.00 47.63 ? SD MET 43 A 1 ATOM 280 C CE MET 43 . . A 1 -19.690 60.877 50.378 1.00 44.23 ? CE MET 43 A 1 ATOM 281 N N ARG 44 . . A 1 -18.166 57.528 55.783 1.00 30.06 ? N ARG 44 A 1 ATOM 282 C CA ARG 44 . . A 1 -17.026 57.556 56.677 1.00 26.22 ? CA ARG 44 A 1 ATOM 283 C C ARG 44 . . A 1 -16.200 56.290 56.450 1.00 23.34 ? C ARG 44 A 1 ATOM 284 O O ARG 44 . . A 1 -16.777 55.227 56.309 1.00 17.04 ? O ARG 44 A 1 ATOM 285 C CB ARG 44 . . A 1 -17.503 57.608 58.154 1.00 26.73 ? CB ARG 44 A 1 ATOM 286 C CG ARG 44 . . A 1 -16.350 57.879 59.143 1.00 24.95 ? CG ARG 44 A 1 ATOM 287 C CD ARG 44 . . A 1 -16.741 57.776 60.605 1.00 19.41 ? CD ARG 44 A 1 ATOM 288 N NE ARG 44 . . A 1 -17.507 58.934 61.005 1.00 20.92 ? NE ARG 44 A 1 ATOM 289 C CZ ARG 44 . . A 1 -18.057 58.982 62.228 1.00 25.75 ? CZ ARG 44 A 1 ATOM 290 N NH1 ARG 44 . . A 1 -17.995 57.949 63.063 1.00 20.03 ? NH1 ARG 44 A 1 ATOM 291 N NH2 ARG 44 . . A 1 -18.688 60.079 62.620 1.00 28.74 ? NH2 ARG 44 A 1 ATOM 292 N N PHE 45 . . A 1 -14.874 56.430 56.432 1.00 22.58 ? N PHE 45 A 1 ATOM 293 C CA PHE 45 . . A 1 -13.973 55.303 56.241 1.00 24.6 ? CA PHE 45 A 1 ATOM 294 C C PHE 45 . . A 1 -13.869 54.856 54.801 1.00 26.95 ? C PHE 45 A 1 ATOM 295 O O PHE 45 . . A 1 -12.971 54.090 54.462 1.00 32.12 ? O PHE 45 A 1 ATOM 296 C CB PHE 45 . . A 1 -14.279 54.062 57.117 1.00 24.86 ? CB PHE 45 A 1 ATOM 297 C CG PHE 45 . . A 1 -14.422 54.432 58.584 1.00 31.63 ? CG PHE 45 A 1 ATOM 298 C CD1 PHE 45 . . A 1 -13.381 55.119 59.260 1.00 29.49 ? CD1 PHE 45 A 1 ATOM 299 C CD2 PHE 45 . . A 1 -15.605 54.120 59.289 1.00 29.74 ? CD2 PHE 45 A 1 ATOM 300 C CE1 PHE 45 . . A 1 -13.531 55.500 60.597 1.00 26.98 ? CE1 PHE 45 A 1 ATOM 301 C CE2 PHE 45 . . A 1 -15.744 54.500 60.630 1.00 28.3 ? CE2 PHE 45 A 1 ATOM 302 C CZ PHE 45 . . A 1 -14.716 55.196 61.278 1.00 26.58 ? CZ PHE 45 A 1 ATOM 303 N N ARG 46 . . A 1 -14.770 55.330 53.947 1.00 26.89 ? N ARG 46 A 1 ATOM 304 C CA ARG 46 . . A 1 -14.704 54.881 52.560 1.00 25.38 ? CA ARG 46 A 1 ATOM 305 C C ARG 46 . . A 1 -13.835 55.815 51.756 1.00 22.97 ? C ARG 46 A 1 ATOM 306 O O ARG 46 . . A 1 -13.538 56.937 52.136 1.00 19.69 ? O ARG 46 A 1 ATOM 307 C CB ARG 46 . . A 1 -16.095 54.907 51.956 1.00 30.17 ? CB ARG 46 A 1 ATOM 308 C CG ARG 46 . . A 1 -16.952 53.785 52.545 1.00 36.6 ? CG ARG 46 A 1 ATOM 309 C CD ARG 46 . . A 1 -18.289 53.639 51.817 1.00 45.15 ? CD ARG 46 A 1 ATOM 310 N NE ARG 46 . . A 1 -18.359 52.390 51.078 1.00 50.41 ? NE ARG 46 A 1 ATOM 311 N N ARG 47 . . A 1 -13.446 55.274 50.622 1.00 17.96 ? N ARG 47 A 1 ATOM 312 C CA ARG 47 . . A 1 -12.572 56.029 49.722 1.00 13.93 ? CA ARG 47 A 1 ATOM 313 C C ARG 47 . . A 1 -13.318 57.269 49.231 1.00 10.14 ? C ARG 47 A 1 ATOM 314 O O ARG 47 . . A 1 -14.526 57.161 49.107 1.00 14.08 ? O ARG 47 A 1 ATOM 315 C CB ARG 47 . . A 1 -12.068 55.222 48.516 1.00 16.88 ? CB ARG 47 A 1 ATOM 316 C CG ARG 47 . . A 1 -12.371 53.729 48.484 1.00 22.12 ? CG ARG 47 A 1 ATOM 317 C CD ARG 47 . . A 1 -11.133 52.923 47.979 1.00 23.05 ? CD ARG 47 A 1 ATOM 318 N NE ARG 47 . . A 1 -11.447 51.504 47.852 0.06 15.19 ? NE ARG 47 A 1 ATOM 319 C CZ ARG 47 . . A 1 -10.463 50.635 47.534 0.06 12.62 ? CZ ARG 47 A 1 ATOM 320 N NH1 ARG 47 . . A 1 -9.186 50.983 47.289 0.06 11.23 ? NH1 ARG 47 A 1 ATOM 321 N NH2 ARG 47 . . A 1 -10.897 49.352 47.483 0.06 10.41 ? NH2 ARG 47 A 1 ATOM 322 N N PRO 48 . . A 1 -12.618 58.367 48.935 1.00 6.34 ? N PRO 48 A 1 ATOM 323 C CA PRO 48 . . A 1 -13.323 59.597 48.534 1.00 11.93 ? CA PRO 48 A 1 ATOM 324 C C PRO 48 . . A 1 -13.937 59.577 47.126 1.00 16.79 ? C PRO 48 A 1 ATOM 325 O O PRO 48 . . A 1 -13.374 59.012 46.195 1.00 17.1 ? O PRO 48 A 1 ATOM 326 C CB PRO 48 . . A 1 -12.224 60.664 48.594 1.00 8.51 ? CB PRO 48 A 1 ATOM 327 C CG PRO 48 . . A 1 -10.920 59.881 48.407 1.00 8.25 ? CG PRO 48 A 1 ATOM 328 C CD PRO 48 . . A 1 -11.171 58.513 49.037 1.00 5.71 ? CD PRO 48 A 1 ATOM 329 N N GLU 49 . . A 1 -15.109 60.234 46.973 1.00 20.27 ? N GLU 49 A 1 ATOM 330 C CA GLU 49 . . A 1 -15.726 60.303 45.642 1.00 20.95 ? CA GLU 49 A 1 ATOM 331 C C GLU 49 . . A 1 -15.296 61.616 45.036 1.00 20.57 ? C GLU 49 A 1 ATOM 332 O O GLU 49 . . A 1 -15.185 62.573 45.792 1.00 21.43 ? O GLU 49 A 1 ATOM 333 C CB GLU 49 . . A 1 -17.264 60.383 45.663 1.00 27.74 ? CB GLU 49 A 1 ATOM 334 C CG GLU 49 . . A 1 -17.958 59.115 46.176 1.00 37.97 ? CG GLU 49 A 1 ATOM 335 C CD GLU 49 . . A 1 -19.473 59.230 46.012 1.00 42.75 ? CD GLU 49 A 1 ATOM 336 O OE1 GLU 49 . . A 1 -20.030 60.296 46.295 1.00 47.09 ? OE1 GLU 49 A 1 ATOM 337 O OE2 GLU 49 . . A 1 -20.092 58.250 45.598 1.00 49.76 ? OE2 GLU 49 A 1 ATOM 338 N N PRO 50 . . A 1 -15.143 61.696 43.692 1.00 19.49 ? N PRO 50 A 1 ATOM 339 C CA PRO 50 . . A 1 -14.871 62.976 43.054 1.00 17.83 ? CA PRO 50 A 1 ATOM 340 C C PRO 50 . . A 1 -16.095 63.827 43.265 1.00 22.18 ? C PRO 50 A 1 ATOM 341 O O PRO 50 . . A 1 -17.208 63.309 43.296 1.00 26.65 ? O PRO 50 A 1 ATOM 342 C CB PRO 50 . . A 1 -14.564 62.647 41.609 1.00 18.41 ? CB PRO 50 A 1 ATOM 343 C CG PRO 50 . . A 1 -14.684 61.118 41.449 1.00 22.2 ? CG PRO 50 A 1 ATOM 344 C CD PRO 50 . . A 1 -15.207 60.570 42.775 1.00 20.22 ? CD PRO 50 A 1 ATOM 345 N N LYS 51 . . A 1 -15.878 65.129 43.433 1.00 24.77 ? N LYS 51 A 1 ATOM 346 C CA LYS 51 . . A 1 -17.011 65.994 43.725 1.00 29.54 ? CA LYS 51 A 1 ATOM 347 C C LYS 51 . . A 1 -17.920 66.304 42.558 1.00 33.14 ? C LYS 51 A 1 ATOM 348 O O LYS 51 . . A 1 -17.460 66.654 41.482 1.00 36.22 ? O LYS 51 A 1 ATOM 349 C CB LYS 51 . . A 1 -16.494 67.315 44.305 1.00 30.84 ? CB LYS 51 A 1 ATOM 350 C CG LYS 51 . . A 1 -17.438 67.930 45.350 1.00 29.1 ? CG LYS 51 A 1 ATOM 351 C CD LYS 51 . . A 1 -17.954 69.297 44.917 1.00 32.33 ? CD LYS 51 A 1 ATOM 352 C CE LYS 51 . . A 1 -18.780 70.023 45.989 1.00 37.69 ? CE LYS 51 A 1 ATOM 353 N NZ LYS 51 . . A 1 -19.987 69.282 46.342 1.00 44.09 ? NZ LYS 51 A 1 ATOM 354 N N LYS 52 . . A 1 -19.237 66.214 42.814 1.00 33.86 ? N LYS 52 A 1 ATOM 355 C CA LYS 52 . . A 1 -20.193 66.535 41.757 1.00 34.64 ? CA LYS 52 A 1 ATOM 356 C C LYS 52 . . A 1 -20.045 68.015 41.406 1.00 34.51 ? C LYS 52 A 1 ATOM 357 O O LYS 52 . . A 1 -19.902 68.825 42.311 1.00 32.61 ? O LYS 52 A 1 ATOM 358 C CB LYS 52 . . A 1 -21.631 66.295 42.230 1.00 38.77 ? CB LYS 52 A 1 ATOM 359 C CG LYS 52 . . A 1 -21.923 64.811 42.475 1.00 43.55 ? CG LYS 52 A 1 ATOM 360 C CD LYS 52 . . A 1 -23.163 64.610 43.356 1.00 47.58 ? CD LYS 52 A 1 ATOM 361 C CE LYS 52 . . A 1 -23.393 63.127 43.700 1.00 52.94 ? CE LYS 52 A 1 ATOM 362 N NZ LYS 52 . . A 1 -24.124 62.998 44.953 1.00 56.7 ? NZ LYS 52 A 1 ATOM 363 N N PRO 53 . . A 1 -20.056 68.371 40.105 1.00 35.14 ? N PRO 53 A 1 ATOM 364 C CA PRO 53 . . A 1 -19.880 69.766 39.752 1.00 35.65 ? CA PRO 53 A 1 ATOM 365 C C PRO 53 . . A 1 -20.983 70.593 40.350 1.00 36.92 ? C PRO 53 A 1 ATOM 366 O O PRO 53 . . A 1 -22.042 70.101 40.731 1.00 37.97 ? O PRO 53 A 1 ATOM 367 C CB PRO 53 . . A 1 -19.919 69.766 38.220 1.00 34.28 ? CB PRO 53 A 1 ATOM 368 C CG PRO 53 . . A 1 -19.604 68.327 37.802 1.00 32.67 ? CG PRO 53 A 1 ATOM 369 C CD PRO 53 . . A 1 -20.125 67.473 38.956 1.00 33.93 ? CD PRO 53 A 1 ATOM 370 N N TRP 54 . . A 1 -20.715 71.881 40.395 1.00 37.83 ? N TRP 54 A 1 ATOM 371 C CA TRP 54 . . A 1 -21.704 72.773 40.948 1.00 37.84 ? CA TRP 54 A 1 ATOM 372 C C TRP 54 . . A 1 -22.015 73.853 39.924 1.00 41.97 ? C TRP 54 A 1 ATOM 373 O O TRP 54 . . A 1 -21.310 74.126 38.951 1.00 41.63 ? O TRP 54 A 1 ATOM 374 C CB TRP 54 . . A 1 -21.223 73.316 42.315 1.00 30.12 ? CB TRP 54 A 1 ATOM 375 C CG TRP 54 . . A 1 -19.918 74.055 42.160 1.00 17.64 ? CG TRP 54 A 1 ATOM 376 C CD1 TRP 54 . . A 1 -19.780 75.404 41.755 1.00 17.68 ? CD1 TRP 54 A 1 ATOM 377 C CD2 TRP 54 . . A 1 -18.631 73.527 42.308 1.00 15.11 ? CD2 TRP 54 A 1 ATOM 378 N NE1 TRP 54 . . A 1 -18.473 75.731 41.635 1.00 18.46 ? NE1 TRP 54 A 1 ATOM 379 C CE2 TRP 54 . . A 1 -17.707 74.634 41.955 1.00 16.29 ? CE2 TRP 54 A 1 ATOM 380 C CE3 TRP 54 . . A 1 -18.123 72.274 42.655 1.00 9.58 ? CE3 TRP 54 A 1 ATOM 381 C CZ2 TRP 54 . . A 1 -16.324 74.409 41.983 1.00 12.62 ? CZ2 TRP 54 A 1 ATOM 382 C CZ3 TRP 54 . . A 1 -16.732 72.090 42.666 1.00 8.82 ? CZ3 TRP 54 A 1 ATOM 383 C CH2 TRP 54 . . A 1 -15.847 73.138 42.342 1.00 11.55 ? CH2 TRP 54 A 1 ATOM 384 N N SER 55 . . A 1 -23.157 74.468 40.195 1.00 46.06 ? N SER 55 A 1 ATOM 385 C CA SER 55 . . A 1 -23.649 75.549 39.372 1.00 48.87 ? CA SER 55 A 1 ATOM 386 C C SER 55 . . A 1 -23.364 76.787 40.199 1.00 47.85 ? C SER 55 A 1 ATOM 387 O O SER 55 . . A 1 -23.043 76.715 41.382 1.00 46.18 ? O SER 55 A 1 ATOM 388 C CB SER 55 . . A 1 -25.153 75.354 39.109 1.00 51.18 ? CB SER 55 A 1 ATOM 389 O OG SER 55 . . A 1 -25.787 74.843 40.292 1.00 58.54 ? OG SER 55 A 1 ATOM 390 N N GLY 56 . . A 1 -23.508 77.943 39.575 1.00 46.29 ? N GLY 56 A 1 ATOM 391 C CA GLY 56 . . A 1 -23.243 79.120 40.376 1.00 46.52 ? CA GLY 56 A 1 ATOM 392 C C GLY 56 . . A 1 -21.763 79.303 40.447 1.00 43.81 ? C GLY 56 A 1 ATOM 393 O O GLY 56 . . A 1 -21.016 78.780 39.623 1.00 46.74 ? O GLY 56 A 1 ATOM 394 N N VAL 57 . . A 1 -21.377 80.089 41.434 1.00 39.39 ? N VAL 57 A 1 ATOM 395 C CA VAL 57 . . A 1 -19.994 80.367 41.663 1.00 35.44 ? CA VAL 57 A 1 ATOM 396 C C VAL 57 . . A 1 -19.775 79.847 43.070 1.00 38.08 ? C VAL 57 A 1 ATOM 397 O O VAL 57 . . A 1 -20.596 80.025 43.964 1.00 37.4 ? O VAL 57 A 1 ATOM 398 C CB VAL 57 . . A 1 -19.733 81.891 41.571 1.00 29.31 ? CB VAL 57 A 1 ATOM 399 C CG1 VAL 57 . . A 1 -18.822 82.249 40.414 1.00 29.88 ? CG1 VAL 57 A 1 ATOM 400 C CG2 VAL 57 . . A 1 -21.016 82.725 41.454 1.00 35.24 ? CG2 VAL 57 A 1 ATOM 401 N N TRP 58 . . A 1 -18.641 79.180 43.258 1.00 38.8 ? N TRP 58 A 1 ATOM 402 C CA TRP 58 . . A 1 -18.314 78.692 44.572 1.00 34.49 ? CA TRP 58 A 1 ATOM 403 C C TRP 58 . . A 1 -17.604 79.887 45.168 1.00 35.37 ? C TRP 58 A 1 ATOM 404 O O TRP 58 . . A 1 -16.763 80.508 44.513 1.00 36.57 ? O TRP 58 A 1 ATOM 405 C CB TRP 58 . . A 1 -17.320 77.542 44.483 1.00 32.34 ? CB TRP 58 A 1 ATOM 406 C CG TRP 58 . . A 1 -17.216 76.872 45.822 1.00 33.36 ? CG TRP 58 A 1 ATOM 407 C CD1 TRP 58 . . A 1 -16.307 77.208 46.851 1.00 30.36 ? CD1 TRP 58 A 1 ATOM 408 C CD2 TRP 58 . . A 1 -18.023 75.828 46.280 1.00 30.42 ? CD2 TRP 58 A 1 ATOM 409 N NE1 TRP 58 . . A 1 -16.530 76.417 47.920 1.00 30.04 ? NE1 TRP 58 A 1 ATOM 410 C CE2 TRP 58 . . A 1 -17.560 75.553 47.647 1.00 28.9 ? CE2 TRP 58 A 1 ATOM 411 C CE3 TRP 58 . . A 1 -19.060 75.079 45.722 1.00 32.78 ? CE3 TRP 58 A 1 ATOM 412 C CZ2 TRP 58 . . A 1 -18.195 74.553 48.389 1.00 30.89 ? CZ2 TRP 58 A 1 ATOM 413 C CZ3 TRP 58 . . A 1 -19.668 74.071 46.487 1.00 34.22 ? CZ3 TRP 58 A 1 ATOM 414 C CH2 TRP 58 . . A 1 -19.244 73.819 47.804 1.00 35.78 ? CH2 TRP 58 A 1 ATOM 415 N N ASN 59 . . A 1 -17.961 80.227 46.395 1.00 34.61 ? N ASN 59 A 1 ATOM 416 C CA ASN 59 . . A 1 -17.306 81.370 47.007 1.00 32.65 ? CA ASN 59 A 1 ATOM 417 C C ASN 59 . . A 1 -16.065 80.811 47.645 1.00 30.32 ? C ASN 59 A 1 ATOM 418 O O ASN 59 . . A 1 -16.183 79.977 48.525 1.00 33.22 ? O ASN 59 A 1 ATOM 419 C CB ASN 59 . . A 1 -18.226 81.979 48.075 1.00 37.84 ? CB ASN 59 A 1 ATOM 420 C CG ASN 59 . . A 1 -17.671 83.293 48.596 1.00 42.52 ? CG ASN 59 A 1 ATOM 421 O OD1 ASN 59 . . A 1 -17.007 83.365 49.615 1.00 47.22 ? OD1 ASN 59 A 1 ATOM 422 N ND2 ASN 59 . . A 1 -17.927 84.356 47.842 1.00 44.27 ? ND2 ASN 59 A 1 ATOM 423 N N ALA 60 . . A 1 -14.896 81.244 47.205 1.00 24.99 ? N ALA 60 A 1 ATOM 424 C CA ALA 60 . . A 1 -13.669 80.730 47.765 1.00 23.98 ? CA ALA 60 A 1 ATOM 425 C C ALA 60 . . A 1 -12.939 81.819 48.482 1.00 27.18 ? C ALA 60 A 1 ATOM 426 O O ALA 60 . . A 1 -11.769 82.062 48.199 1.00 27.44 ? O ALA 60 A 1 ATOM 427 C CB ALA 60 . . A 1 -12.767 80.191 46.652 1.00 26.41 ? CB ALA 60 A 1 ATOM 428 N N SER 61 . . A 1 -13.642 82.467 49.421 1.00 31.48 ? N SER 61 A 1 ATOM 429 C CA SER 61 . . A 1 -13.040 83.578 50.173 1.00 32.86 ? CA SER 61 A 1 ATOM 430 C C SER 61 . . A 1 -12.625 83.304 51.622 1.00 34.53 ? C SER 61 A 1 ATOM 431 O O SER 61 . . A 1 -12.053 84.157 52.298 1.00 36.5 ? O SER 61 A 1 ATOM 432 C CB SER 61 . . A 1 -14.065 84.730 50.228 1.00 31.96 ? CB SER 61 A 1 ATOM 433 O OG SER 61 . . A 1 -14.657 84.951 48.941 1.00 38.85 ? OG SER 61 A 1 ATOM 434 N N THR 62 . . A 1 -12.931 82.118 52.137 1.00 33.87 ? N THR 62 A 1 ATOM 435 C CA THR 62 . . A 1 -12.587 81.857 53.529 1.00 30.62 ? CA THR 62 A 1 ATOM 436 C C THR 62 . . A 1 -11.978 80.477 53.615 1.00 28.79 ? C THR 62 A 1 ATOM 437 O O THR 62 . . A 1 -12.095 79.707 52.675 1.00 32.61 ? O THR 62 A 1 ATOM 438 C CB THR 62 . . A 1 -13.883 82.017 54.348 1.00 31.32 ? CB THR 62 A 1 ATOM 439 O OG1 THR 62 . . A 1 -14.976 81.404 53.663 1.00 29.68 ? OG1 THR 62 A 1 ATOM 440 C CG2 THR 62 . . A 1 -14.286 83.490 54.576 1.00 31.03 ? CG2 THR 62 A 1 ATOM 441 N N TYR 63 . . A 1 -11.300 80.174 54.729 1.00 25.93 ? N TYR 63 A 1 ATOM 442 C CA TYR 63 . . A 1 -10.717 78.836 54.813 1.00 19.78 ? CA TYR 63 A 1 ATOM 443 C C TYR 63 . . A 1 -11.796 77.818 55.072 1.00 18.69 ? C TYR 63 A 1 ATOM 444 O O TYR 63 . . A 1 -12.836 78.140 55.619 1.00 18.46 ? O TYR 63 A 1 ATOM 445 C CB TYR 63 . . A 1 -9.722 78.710 55.951 1.00 15.15 ? CB TYR 63 A 1 ATOM 446 C CG TYR 63 . . A 1 -8.453 79.424 55.622 1.00 15.43 ? CG TYR 63 A 1 ATOM 447 C CD1 TYR 63 . . A 1 -7.489 78.794 54.827 1.00 15.81 ? CD1 TYR 63 A 1 ATOM 448 C CD2 TYR 63 . . A 1 -8.225 80.720 56.109 1.00 17.62 ? CD2 TYR 63 A 1 ATOM 449 C CE1 TYR 63 . . A 1 -6.285 79.443 54.537 1.00 19.43 ? CE1 TYR 63 A 1 ATOM 450 C CE2 TYR 63 . . A 1 -7.024 81.375 55.809 1.00 20.65 ? CE2 TYR 63 A 1 ATOM 451 C CZ TYR 63 . . A 1 -6.048 80.737 55.025 1.00 19.7 ? CZ TYR 63 A 1 ATOM 452 O OH TYR 63 . . A 1 -4.857 81.380 54.735 1.00 24.19 ? OH TYR 63 A 1 ATOM 453 N N PRO 64 . . A 1 -11.522 76.573 54.693 1.00 19.06 ? N PRO 64 A 1 ATOM 454 C CA PRO 64 . . A 1 -12.468 75.517 55.001 1.00 20.68 ? CA PRO 64 A 1 ATOM 455 C C PRO 64 . . A 1 -12.327 75.036 56.444 1.00 18.38 ? C PRO 64 A 1 ATOM 456 O O PRO 64 . . A 1 -11.485 75.450 57.224 1.00 17.54 ? O PRO 64 A 1 ATOM 457 C CB PRO 64 . . A 1 -12.081 74.422 53.982 1.00 22.54 ? CB PRO 64 A 1 ATOM 458 C CG PRO 64 . . A 1 -10.591 74.661 53.665 1.00 21.58 ? CG PRO 64 A 1 ATOM 459 C CD PRO 64 . . A 1 -10.386 76.162 53.866 1.00 19.54 ? CD PRO 64 A 1 ATOM 460 N N ASN 65 . . A 1 -13.221 74.112 56.766 1.00 20.56 ? N ASN 65 A 1 ATOM 461 C CA ASN 65 . . A 1 -13.196 73.527 58.091 1.00 23.26 ? CA ASN 65 A 1 ATOM 462 C C ASN 65 . . A 1 -11.989 72.626 58.109 1.00 22.74 ? C ASN 65 A 1 ATOM 463 O O ASN 65 . . A 1 -11.470 72.232 57.067 1.00 23.75 ? O ASN 65 A 1 ATOM 464 C CB ASN 65 . . A 1 -14.439 72.651 58.366 1.00 27.73 ? CB ASN 65 A 1 ATOM 465 C CG ASN 65 . . A 1 -15.731 73.455 58.323 1.00 36.61 ? CG ASN 65 A 1 ATOM 466 O OD1 ASN 65 . . A 1 -15.859 74.583 58.789 1.00 37.06 ? OD1 ASN 65 A 1 ATOM 467 N ND2 ASN 65 . . A 1 -16.725 72.834 57.702 1.00 40.45 ? ND2 ASN 65 A 1 ATOM 468 N N ASN 66 . . A 1 -11.573 72.259 59.314 1.00 21.64 ? N ASN 66 A 1 ATOM 469 C CA ASN 66 . . A 1 -10.423 71.387 59.440 1.00 16.44 ? CA ASN 66 A 1 ATOM 470 C C ASN 66 . . A 1 -10.979 70.013 59.711 1.00 16.55 ? C ASN 66 A 1 ATOM 471 O O ASN 66 . . A 1 -12.110 69.833 60.146 1.00 14.3 ? O ASN 66 A 1 ATOM 472 C CB ASN 66 . . A 1 -9.482 71.882 60.547 1.00 16.96 ? CB ASN 66 A 1 ATOM 473 C CG ASN 66 . . A 1 -8.813 73.191 60.115 1.00 18.49 ? CG ASN 66 A 1 ATOM 474 O OD1 ASN 66 . . A 1 -8.817 73.579 58.965 1.00 26.03 ? OD1 ASN 66 A 1 ATOM 475 N ND2 ASN 66 . . A 1 -8.183 73.894 61.037 1.00 16.89 ? ND2 ASN 66 A 1 ATOM 476 N N CYS 67 . . A 1 -10.185 68.993 59.417 1.00 17.25 ? N CYS 67 A 1 ATOM 477 C CA CYS 67 . . A 1 -10.706 67.656 59.682 1.00 18.57 ? CA CYS 67 A 1 ATOM 478 C C CYS 67 . . A 1 -10.667 67.450 61.184 1.00 19.81 ? C CYS 67 A 1 ATOM 479 O O CYS 67 . . A 1 -9.984 68.203 61.875 1.00 20.61 ? O CYS 67 A 1 ATOM 480 C CB CYS 67 . . A 1 -9.863 66.601 58.960 1.00 17.42 ? CB CYS 67 A 1 ATOM 481 S SG CYS 67 . . A 1 -9.905 66.802 57.151 1.00 18.98 ? SG CYS 67 A 1 ATOM 482 N N GLN 68 . . A 1 -11.393 66.439 61.675 1.00 17.55 ? N GLN 68 A 1 ATOM 483 C CA GLN 68 . . A 1 -11.407 66.168 63.091 1.00 17.18 ? CA GLN 68 A 1 ATOM 484 C C GLN 68 . . A 1 -10.043 65.664 63.483 1.00 19.88 ? C GLN 68 A 1 ATOM 485 O O GLN 68 . . A 1 -9.417 64.953 62.712 1.00 21.99 ? O GLN 68 A 1 ATOM 486 C CB GLN 68 . . A 1 -12.416 65.039 63.353 1.00 15.22 ? CB GLN 68 A 1 ATOM 487 C CG GLN 68 . . A 1 -13.847 65.325 62.915 1.00 18.79 ? CG GLN 68 A 1 ATOM 488 C CD GLN 68 . . A 1 -14.639 66.144 63.915 1.00 21.79 ? CD GLN 68 A 1 ATOM 489 O OE1 GLN 68 . . A 1 -15.813 65.936 64.118 1.00 25.17 ? OE1 GLN 68 A 1 ATOM 490 N NE2 GLN 68 . . A 1 -14.006 67.092 64.571 1.00 21.53 ? NE2 GLN 68 A 1 ATOM 491 N N GLN 69 . . A 1 -9.585 66.025 64.673 1.00 20.12 ? N GLN 69 A 1 ATOM 492 C CA GLN 69 . . A 1 -8.279 65.555 65.080 1.00 18.14 ? CA GLN 69 A 1 ATOM 493 C C GLN 69 . . A 1 -8.147 65.827 66.551 1.00 17.2 ? C GLN 69 A 1 ATOM 494 O O GLN 69 . . A 1 -9.001 66.466 67.156 1.00 19.15 ? O GLN 69 A 1 ATOM 495 C CB GLN 69 . . A 1 -7.197 66.296 64.294 1.00 13.21 ? CB GLN 69 A 1 ATOM 496 C CG GLN 69 . . A 1 -7.408 67.813 64.392 1.00 13.01 ? CG GLN 69 A 1 ATOM 497 C CD GLN 69 . . A 1 -6.498 68.483 63.423 1.00 16.68 ? CD GLN 69 A 1 ATOM 498 O OE1 GLN 69 . . A 1 -5.318 68.723 63.680 1.00 11.84 ? OE1 GLN 69 A 1 ATOM 499 N NE2 GLN 69 . . A 1 -7.090 68.699 62.256 1.00 13.06 ? NE2 GLN 69 A 1 ATOM 500 N N TYR 70 . . A 1 -7.044 65.343 67.113 1.00 14.49 ? N TYR 70 A 1 ATOM 501 C CA TYR 70 . . A 1 -6.790 65.538 68.513 1.00 12.98 ? CA TYR 70 A 1 ATOM 502 C C TYR 70 . . A 1 -6.205 66.938 68.694 1.00 15.14 ? C TYR 70 A 1 ATOM 503 O O TYR 70 . . A 1 -5.191 67.281 68.101 1.00 14.54 ? O TYR 70 A 1 ATOM 504 C CB TYR 70 . . A 1 -5.840 64.438 68.969 1.00 12.17 ? CB TYR 70 A 1 ATOM 505 C CG TYR 70 . . A 1 -5.233 64.737 70.316 1.00 23.88 ? CG TYR 70 A 1 ATOM 506 C CD1 TYR 70 . . A 1 -5.991 64.599 71.488 1.00 25.6 ? CD1 TYR 70 A 1 ATOM 507 C CD2 TYR 70 . . A 1 -3.895 65.176 70.399 1.00 30.1 ? CD2 TYR 70 A 1 ATOM 508 C CE1 TYR 70 . . A 1 -5.410 64.871 72.737 1.00 33.68 ? CE1 TYR 70 A 1 ATOM 509 C CE2 TYR 70 . . A 1 -3.309 65.448 71.647 1.00 34.94 ? CE2 TYR 70 A 1 ATOM 510 C CZ TYR 70 . . A 1 -4.068 65.298 72.822 1.00 37.28 ? CZ TYR 70 A 1 ATOM 511 O OH TYR 70 . . A 1 -3.512 65.590 74.064 1.00 42.92 ? OH TYR 70 A 1 ATOM 512 N N VAL 71 . . A 1 -6.861 67.738 69.544 1.00 15.09 ? N VAL 71 A 1 ATOM 513 C CA VAL 71 . . A 1 -6.376 69.079 69.781 1.00 17.72 ? CA VAL 71 A 1 ATOM 514 C C VAL 71 . . A 1 -5.276 68.956 70.821 1.00 20.76 ? C VAL 71 A 1 ATOM 515 O O VAL 71 . . A 1 -5.424 68.232 71.802 1.00 23.36 ? O VAL 71 A 1 ATOM 516 C CB VAL 71 . . A 1 -7.523 69.971 70.266 1.00 13.32 ? CB VAL 71 A 1 ATOM 517 C CG1 VAL 71 . . A 1 -7.165 71.450 70.135 1.00 14.34 ? CG1 VAL 71 A 1 ATOM 518 C CG2 VAL 71 . . A 1 -8.824 69.702 69.504 1.00 20.84 ? CG2 VAL 71 A 1 ATOM 519 N N ASP 72 . . A 1 -4.183 69.698 70.626 1.00 20.45 ? N ASP 72 A 1 ATOM 520 C CA ASP 72 . . A 1 -3.127 69.544 71.594 1.00 21.84 ? CA ASP 72 A 1 ATOM 521 C C ASP 72 . . A 1 -3.302 70.556 72.658 1.00 26.3 ? C ASP 72 A 1 ATOM 522 O O ASP 72 . . A 1 -3.206 71.743 72.396 1.00 30.97 ? O ASP 72 A 1 ATOM 523 C CB ASP 72 . . A 1 -1.754 69.806 70.955 1.00 20.11 ? CB ASP 72 A 1 ATOM 524 C CG ASP 72 . . A 1 -0.569 69.712 71.938 1.00 16.69 ? CG ASP 72 A 1 ATOM 525 O OD1 ASP 72 . . A 1 -0.730 69.182 73.035 1.00 14.3 ? OD1 ASP 72 A 1 ATOM 526 O OD2 ASP 72 . . A 1 0.509 70.179 71.599 1.00 15.91 ? OD2 ASP 72 A 1 ATOM 527 N N GLU 73 . . A 1 -3.506 70.103 73.893 1.00 26.74 ? N GLU 73 A 1 ATOM 528 C CA GLU 73 . . A 1 -3.640 71.101 74.945 1.00 27.99 ? CA GLU 73 A 1 ATOM 529 C C GLU 73 . . A 1 -2.727 70.780 76.094 1.00 27.05 ? C GLU 73 A 1 ATOM 530 O O GLU 73 . . A 1 -3.059 70.917 77.258 1.00 29.33 ? O GLU 73 A 1 ATOM 531 C CB GLU 73 . . A 1 -5.101 71.421 75.302 1.00 27.16 ? CB GLU 73 A 1 ATOM 532 C CG GLU 73 . . A 1 -5.977 70.214 75.663 1.00 24.07 ? CG GLU 73 A 1 ATOM 533 C CD GLU 73 . . A 1 -7.451 70.568 75.563 1.00 25.62 ? CD GLU 73 A 1 ATOM 534 O OE1 GLU 73 . . A 1 -7.784 71.736 75.339 1.00 26.72 ? OE1 GLU 73 A 1 ATOM 535 O OE2 GLU 73 . . A 1 -8.264 69.660 75.686 1.00 28.37 ? OE2 GLU 73 A 1 ATOM 536 N N GLN 74 . . A 1 -1.517 70.335 75.725 1.00 24.18 ? N GLN 74 A 1 ATOM 537 C CA GLN 74 . . A 1 -0.546 70.019 76.766 1.00 19.75 ? CA GLN 74 A 1 ATOM 538 C C GLN 74 . . A 1 0.044 71.294 77.338 1.00 19.07 ? C GLN 74 A 1 ATOM 539 O O GLN 74 . . A 1 0.621 71.275 78.414 1.00 27.55 ? O GLN 74 A 1 ATOM 540 C CB GLN 74 . . A 1 0.568 69.058 76.295 1.00 17.91 ? CB GLN 74 A 1 ATOM 541 C CG GLN 74 . . A 1 1.124 68.127 77.404 1.00 15.27 ? CG GLN 74 A 1 ATOM 542 C CD GLN 74 . . A 1 1.981 68.819 78.458 1.00 19.09 ? CD GLN 74 A 1 ATOM 543 N N PHE 75 . . A 1 -0.054 72.391 76.599 1.00 16.81 ? N PHE 75 A 1 ATOM 544 C CA PHE 75 . . A 1 0.473 73.652 77.110 1.00 14.63 ? CA PHE 75 A 1 ATOM 545 C C PHE 75 . . A 1 -0.519 74.701 76.670 1.00 15.75 ? C PHE 75 A 1 ATOM 546 O O PHE 75 . . A 1 -0.237 75.476 75.759 1.00 12.66 ? O PHE 75 A 1 ATOM 547 C CB PHE 75 . . A 1 1.868 73.986 76.534 1.00 15.63 ? CB PHE 75 A 1 ATOM 548 C CG PHE 75 . . A 1 2.928 72.957 76.865 1.00 18.37 ? CG PHE 75 A 1 ATOM 549 C CD1 PHE 75 . . A 1 3.598 72.994 78.100 1.00 20.71 ? CD1 PHE 75 A 1 ATOM 550 C CD2 PHE 75 . . A 1 3.258 71.951 75.946 1.00 18.7 ? CD2 PHE 75 A 1 ATOM 551 C CE1 PHE 75 . . A 1 4.584 72.045 78.399 1.00 19.08 ? CE1 PHE 75 A 1 ATOM 552 C CE2 PHE 75 . . A 1 4.235 70.996 76.251 1.00 18.19 ? CE2 PHE 75 A 1 ATOM 553 C CZ PHE 75 . . A 1 4.903 71.041 77.477 1.00 17.69 ? CZ PHE 75 A 1 ATOM 554 N N PRO 76 . . A 1 -1.744 74.678 77.265 1.00 16.59 ? N PRO 76 A 1 ATOM 555 C CA PRO 76 . . A 1 -2.817 75.523 76.755 1.00 14.83 ? CA PRO 76 A 1 ATOM 556 C C PRO 76 . . A 1 -2.395 76.960 76.723 1.00 13.89 ? C PRO 76 A 1 ATOM 557 O O PRO 76 . . A 1 -1.759 77.441 77.645 1.00 13.58 ? O PRO 76 A 1 ATOM 558 C CB PRO 76 . . A 1 -3.987 75.306 77.719 1.00 8.91 ? CB PRO 76 A 1 ATOM 559 C CG PRO 76 . . A 1 -3.700 73.971 78.406 1.00 14.56 ? CG PRO 76 A 1 ATOM 560 C CD PRO 76 . . A 1 -2.166 73.842 78.392 1.00 16.53 ? CD PRO 76 A 1 ATOM 561 N N GLY 77 . . A 1 -2.741 77.619 75.619 1.00 15.94 ? N GLY 77 A 1 ATOM 562 C CA GLY 77 . . A 1 -2.389 79.024 75.478 1.00 19.13 ? CA GLY 77 A 1 ATOM 563 C C GLY 77 . . A 1 -0.983 79.255 74.957 1.00 20.3 ? C GLY 77 A 1 ATOM 564 O O GLY 77 . . A 1 -0.685 80.291 74.364 1.00 21.3 ? O GLY 77 A 1 ATOM 565 N N PHE 78 . . A 1 -0.109 78.252 75.139 1.00 15.84 ? N PHE 78 A 1 ATOM 566 C CA PHE 78 . . A 1 1.246 78.450 74.670 1.00 12.27 ? CA PHE 78 A 1 ATOM 567 C C PHE 78 . . A 1 1.308 78.493 73.158 1.00 14.11 ? C PHE 78 A 1 ATOM 568 O O PHE 78 . . A 1 0.957 77.528 72.493 1.00 13.8 ? O PHE 78 A 1 ATOM 569 C CB PHE 78 . . A 1 2.119 77.307 75.170 1.00 5.3 ? CB PHE 78 A 1 ATOM 570 C CG PHE 78 . . A 1 3.577 77.446 74.816 1.00 2 ? CG PHE 78 A 1 ATOM 571 C CD1 PHE 78 . . A 1 4.231 78.684 74.890 1.00 2 ? CD1 PHE 78 A 1 ATOM 572 C CD2 PHE 78 . . A 1 4.300 76.310 74.427 1.00 4.23 ? CD2 PHE 78 A 1 ATOM 573 C CE1 PHE 78 . . A 1 5.597 78.780 74.589 1.00 4.27 ? CE1 PHE 78 A 1 ATOM 574 C CE2 PHE 78 . . A 1 5.664 76.406 74.135 1.00 2 ? CE2 PHE 78 A 1 ATOM 575 C CZ PHE 78 . . A 1 6.313 77.638 74.221 1.00 3.02 ? CZ PHE 78 A 1 ATOM 576 N N SER 79 . . A 1 1.815 79.598 72.611 1.00 14.75 ? N SER 79 A 1 ATOM 577 C CA SER 79 . . A 1 1.897 79.700 71.151 1.00 15.44 ? CA SER 79 A 1 ATOM 578 C C SER 79 . . A 1 2.697 78.584 70.502 1.00 14.29 ? C SER 79 A 1 ATOM 579 O O SER 79 . . A 1 2.311 78.023 69.490 1.00 16.49 ? O SER 79 A 1 ATOM 580 C CB SER 79 . . A 1 2.481 81.045 70.710 1.00 15.68 ? CB SER 79 A 1 ATOM 581 O OG SER 79 . . A 1 3.691 81.268 71.437 1.00 27.82 ? OG SER 79 A 1 ATOM 582 N N GLY 80 . . A 1 3.810 78.235 71.123 1.00 11.96 ? N GLY 80 A 1 ATOM 583 C CA GLY 80 . . A 1 4.616 77.182 70.527 1.00 13.22 ? CA GLY 80 A 1 ATOM 584 C C GLY 80 . . A 1 3.864 75.898 70.204 1.00 11.3 ? C GLY 80 A 1 ATOM 585 O O GLY 80 . . A 1 4.277 75.133 69.351 1.00 10.75 ? O GLY 80 A 1 ATOM 586 N N SER 81 . . A 1 2.763 75.636 70.908 1.00 13.86 ? N SER 81 A 1 ATOM 587 C CA SER 81 . . A 1 2.028 74.419 70.622 1.00 18.66 ? CA SER 81 A 1 ATOM 588 C C SER 81 . . A 1 0.785 74.773 69.848 1.00 19.99 ? C SER 81 A 1 ATOM 589 O O SER 81 . . A 1 0.384 74.134 68.881 1.00 22.67 ? O SER 81 A 1 ATOM 590 C CB SER 81 . . A 1 1.723 73.612 71.906 1.00 18.45 ? CB SER 81 A 1 ATOM 591 O OG SER 81 . . A 1 0.831 74.263 72.818 1.00 22.06 ? OG SER 81 A 1 ATOM 592 N N GLU 82 . . A 1 0.180 75.859 70.287 1.00 22.4 ? N GLU 82 A 1 ATOM 593 C CA GLU 82 . . A 1 -1.040 76.335 69.685 1.00 25.67 ? CA GLU 82 A 1 ATOM 594 C C GLU 82 . . A 1 -0.906 76.617 68.200 1.00 23.3 ? C GLU 82 A 1 ATOM 595 O O GLU 82 . . A 1 -1.831 76.370 67.440 1.00 27.14 ? O GLU 82 A 1 ATOM 596 C CB GLU 82 . . A 1 -1.532 77.605 70.422 1.00 32.47 ? CB GLU 82 A 1 ATOM 597 C CG GLU 82 . . A 1 -1.881 77.416 71.915 1.00 36.84 ? CG GLU 82 A 1 ATOM 598 C CD GLU 82 . . A 1 -3.270 76.830 72.117 1.00 43.72 ? CD GLU 82 A 1 ATOM 599 O OE1 GLU 82 . . A 1 -3.543 75.763 71.555 1.00 46.39 ? OE1 GLU 82 A 1 ATOM 600 O OE2 GLU 82 . . A 1 -4.068 77.443 72.835 1.00 46.73 ? OE2 GLU 82 A 1 ATOM 601 N N MET 83 . . A 1 0.248 77.120 67.780 1.00 18.06 ? N MET 83 A 1 ATOM 602 C CA MET 83 . . A 1 0.401 77.412 66.360 1.00 17.25 ? CA MET 83 A 1 ATOM 603 C C MET 83 . . A 1 0.068 76.234 65.434 1.00 17.9 ? C MET 83 A 1 ATOM 604 O O MET 83 . . A 1 -0.217 76.428 64.259 1.00 21.67 ? O MET 83 A 1 ATOM 605 C CB MET 83 . . A 1 1.822 77.934 66.058 1.00 15.6 ? CB MET 83 A 1 ATOM 606 C CG MET 83 . . A 1 2.927 76.975 66.505 1.00 19.41 ? CG MET 83 A 1 ATOM 607 S SD MET 83 . . A 1 4.383 77.143 65.446 1.00 28.06 ? SD MET 83 A 1 ATOM 608 C CE MET 83 . . A 1 5.245 78.487 66.290 1.00 35.21 ? CE MET 83 A 1 ATOM 609 N N TRP 84 . . A 1 0.122 75.015 65.987 1.00 13.03 ? N TRP 84 A 1 ATOM 610 C CA TRP 84 . . A 1 -0.154 73.823 65.211 1.00 10.68 ? CA TRP 84 A 1 ATOM 611 C C TRP 84 . . A 1 -1.550 73.249 65.396 1.00 11.34 ? C TRP 84 A 1 ATOM 612 O O TRP 84 . . A 1 -1.813 72.168 64.877 1.00 14.46 ? O TRP 84 A 1 ATOM 613 C CB TRP 84 . . A 1 0.789 72.670 65.625 1.00 11.48 ? CB TRP 84 A 1 ATOM 614 C CG TRP 84 . . A 1 2.245 73.044 65.576 1.00 11.73 ? CG TRP 84 A 1 ATOM 615 C CD1 TRP 84 . . A 1 3.028 73.442 66.672 1.00 10.38 ? CD1 TRP 84 A 1 ATOM 616 C CD2 TRP 84 . . A 1 3.062 73.098 64.437 1.00 12.68 ? CD2 TRP 84 A 1 ATOM 617 N NE1 TRP 84 . . A 1 4.277 73.747 66.266 1.00 9.3 ? NE1 TRP 84 A 1 ATOM 618 C CE2 TRP 84 . . A 1 4.378 73.566 64.911 1.00 12.27 ? CE2 TRP 84 A 1 ATOM 619 C CE3 TRP 84 . . A 1 2.858 72.867 63.071 1.00 14.19 ? CE3 TRP 84 A 1 ATOM 620 C CZ2 TRP 84 . . A 1 5.406 73.766 63.977 1.00 13.17 ? CZ2 TRP 84 A 1 ATOM 621 C CZ3 TRP 84 . . A 1 3.909 73.089 62.167 1.00 12.49 ? CZ3 TRP 84 A 1 ATOM 622 C CH2 TRP 84 . . A 1 5.167 73.528 62.615 1.00 12.78 ? CH2 TRP 84 A 1 ATOM 623 N N ASN 85 . . A 1 -2.439 73.908 66.131 1.00 11.34 ? N ASN 85 A 1 ATOM 624 C CA ASN 85 . . A 1 -3.767 73.296 66.338 1.00 14.49 ? CA ASN 85 A 1 ATOM 625 C C ASN 85 . . A 1 -4.784 73.834 65.359 1.00 15.95 ? C ASN 85 A 1 ATOM 626 O O ASN 85 . . A 1 -4.643 74.972 64.916 1.00 19.96 ? O ASN 85 A 1 ATOM 627 C CB ASN 85 . . A 1 -4.309 73.642 67.730 1.00 19.34 ? CB ASN 85 A 1 ATOM 628 C CG ASN 85 . . A 1 -3.765 72.718 68.778 1.00 22.6 ? CG ASN 85 A 1 ATOM 629 O OD1 ASN 85 . . A 1 -2.968 71.846 68.502 1.00 26.16 ? OD1 ASN 85 A 1 ATOM 630 N ND2 ASN 85 . . A 1 -4.202 72.907 70.003 1.00 26.67 ? ND2 ASN 85 A 1 ATOM 631 N N PRO 86 . . A 1 -5.850 73.044 65.055 1.00 10.84 ? N PRO 86 A 1 ATOM 632 C CA PRO 86 . . A 1 -6.830 73.496 64.089 1.00 12.43 ? CA PRO 86 A 1 ATOM 633 C C PRO 86 . . A 1 -7.317 74.875 64.470 1.00 14.14 ? C PRO 86 A 1 ATOM 634 O O PRO 86 . . A 1 -7.778 75.053 65.585 1.00 23.78 ? O PRO 86 A 1 ATOM 635 C CB PRO 86 . . A 1 -7.953 72.437 64.107 1.00 8.3 ? CB PRO 86 A 1 ATOM 636 C CG PRO 86 . . A 1 -7.633 71.487 65.260 1.00 7.62 ? CG PRO 86 A 1 ATOM 637 C CD PRO 86 . . A 1 -6.166 71.751 65.639 1.00 12.16 ? CD PRO 86 A 1 ATOM 638 N N ASN 87 . . A 1 -7.184 75.827 63.546 1.00 13.45 ? N ASN 87 A 1 ATOM 639 C CA ASN 87 . . A 1 -7.612 77.184 63.822 1.00 11.93 ? CA ASN 87 A 1 ATOM 640 C C ASN 87 . . A 1 -8.935 77.473 63.171 1.00 14.55 ? C ASN 87 A 1 ATOM 641 O O ASN 87 . . A 1 -9.237 78.627 62.907 1.00 18.89 ? O ASN 87 A 1 ATOM 642 C CB ASN 87 . . A 1 -6.571 78.188 63.300 1.00 14.24 ? CB ASN 87 A 1 ATOM 643 C CG ASN 87 . . A 1 -6.456 78.117 61.801 1.00 16.61 ? CG ASN 87 A 1 ATOM 644 O OD1 ASN 87 . . A 1 -6.933 77.187 61.179 1.00 21.68 ? OD1 ASN 87 A 1 ATOM 645 N ND2 ASN 87 . . A 1 -5.786 79.091 61.213 1.00 23.1 ? ND2 ASN 87 A 1 ATOM 646 N N ARG 88 . . A 1 -9.727 76.438 62.877 1.00 17.04 ? N ARG 88 A 1 ATOM 647 C CA ARG 88 . . A 1 -11.026 76.615 62.228 1.00 16.41 ? CA ARG 88 A 1 ATOM 648 C C ARG 88 . . A 1 -11.900 75.523 62.793 1.00 15.6 ? C ARG 88 A 1 ATOM 649 O O ARG 88 . . A 1 -11.425 74.616 63.461 1.00 19.57 ? O ARG 88 A 1 ATOM 650 C CB ARG 88 . . A 1 -10.897 76.429 60.692 1.00 18.43 ? CB ARG 88 A 1 ATOM 651 C CG ARG 88 . . A 1 -10.398 77.678 59.953 1.00 18.59 ? CG ARG 88 A 1 ATOM 652 C CD ARG 88 . . A 1 -11.553 78.663 59.658 1.00 25.23 ? CD ARG 88 A 1 ATOM 653 N NE ARG 88 . . A 1 -11.109 79.955 59.127 1.00 30.01 ? NE ARG 88 A 1 ATOM 654 C CZ ARG 88 . . A 1 -10.173 80.693 59.756 1.00 28.05 ? CZ ARG 88 A 1 ATOM 655 N N GLU 89 . . A 1 -13.204 75.606 62.516 1.00 14.4 ? N GLU 89 A 1 ATOM 656 C CA GLU 89 . . A 1 -14.088 74.573 63.058 1.00 14.71 ? CA GLU 89 A 1 ATOM 657 C C GLU 89 . . A 1 -13.716 73.272 62.445 1.00 12.51 ? C GLU 89 A 1 ATOM 658 O O GLU 89 . . A 1 -13.467 73.181 61.256 1.00 15.65 ? O GLU 89 A 1 ATOM 659 C CB GLU 89 . . A 1 -15.585 74.844 62.744 1.00 19.87 ? CB GLU 89 A 1 ATOM 660 C CG GLU 89 . . A 1 -16.649 73.877 63.346 1.00 26.55 ? CG GLU 89 A 1 ATOM 661 N N MET 90 . . A 1 -13.654 72.264 63.280 1.00 12.4 ? N MET 90 A 1 ATOM 662 C CA MET 90 . . A 1 -13.329 70.979 62.735 1.00 12.4 ? CA MET 90 A 1 ATOM 663 C C MET 90 . . A 1 -14.657 70.444 62.245 1.00 13.29 ? C MET 90 A 1 ATOM 664 O O MET 90 . . A 1 -15.685 70.875 62.764 1.00 11.14 ? O MET 90 A 1 ATOM 665 C CB MET 90 . . A 1 -12.753 70.062 63.817 1.00 13.61 ? CB MET 90 A 1 ATOM 666 C CG MET 90 . . A 1 -11.597 70.693 64.597 1.00 13.67 ? CG MET 90 A 1 ATOM 667 S SD MET 90 . . A 1 -10.606 69.351 65.317 1.00 19.43 ? SD MET 90 A 1 ATOM 668 C CE MET 90 . . A 1 -11.676 68.792 66.655 1.00 20.51 ? CE MET 90 A 1 ATOM 669 N N SER 91 . . A 1 -14.617 69.531 61.273 1.00 13.06 ? N SER 91 A 1 ATOM 670 C CA SER 91 . . A 1 -15.811 68.921 60.732 1.00 14.99 ? CA SER 91 A 1 ATOM 671 C C SER 91 . . A 1 -15.326 67.704 59.970 1.00 15.19 ? C SER 91 A 1 ATOM 672 O O SER 91 . . A 1 -14.161 67.604 59.592 1.00 14.69 ? O SER 91 A 1 ATOM 673 C CB SER 91 . . A 1 -16.520 69.899 59.763 1.00 18.9 ? CB SER 91 A 1 ATOM 674 O OG SER 91 . . A 1 -17.801 69.436 59.296 1.00 25.45 ? OG SER 91 A 1 ATOM 675 N N GLU 92 . . A 1 -16.250 66.746 59.745 1.00 13.93 ? N GLU 92 A 1 ATOM 676 C CA GLU 92 . . A 1 -15.851 65.579 58.959 1.00 13.9 ? CA GLU 92 A 1 ATOM 677 C C GLU 92 . . A 1 -15.772 66.009 57.501 1.00 18.57 ? C GLU 92 A 1 ATOM 678 O O GLU 92 . . A 1 -15.003 65.503 56.698 1.00 20.05 ? O GLU 92 A 1 ATOM 679 C CB GLU 92 . . A 1 -16.781 64.389 59.120 1.00 10.43 ? CB GLU 92 A 1 ATOM 680 C CG GLU 92 . . A 1 -16.496 63.628 60.415 1.00 12.39 ? CG GLU 92 A 1 ATOM 681 C CD GLU 92 . . A 1 -17.146 62.256 60.346 1.00 13.13 ? CD GLU 92 A 1 ATOM 682 O OE1 GLU 92 . . A 1 -18.335 62.159 60.636 1.00 10.48 ? OE1 GLU 92 A 1 ATOM 683 O OE2 GLU 92 . . A 1 -16.460 61.294 59.986 1.00 16.23 ? OE2 GLU 92 A 1 ATOM 684 N N ASP 93 . . A 1 -16.625 66.984 57.189 1.00 17.71 ? N ASP 93 A 1 ATOM 685 C CA ASP 93 . . A 1 -16.665 67.591 55.878 1.00 17.64 ? CA ASP 93 A 1 ATOM 686 C C ASP 93 . . A 1 -15.462 68.539 55.844 1.00 19.89 ? C ASP 93 A 1 ATOM 687 O O ASP 93 . . A 1 -15.565 69.715 56.197 1.00 20.41 ? O ASP 93 A 1 ATOM 688 C CB ASP 93 . . A 1 -17.978 68.384 55.757 1.00 17.65 ? CB ASP 93 A 1 ATOM 689 C CG ASP 93 . . A 1 -18.136 69.104 54.433 1.00 23.35 ? CG ASP 93 A 1 ATOM 690 O OD1 ASP 93 . . A 1 -17.123 69.476 53.846 1.00 22 ? OD1 ASP 93 A 1 ATOM 691 O OD2 ASP 93 . . A 1 -19.273 69.294 53.993 1.00 26.9 ? OD2 ASP 93 A 1 ATOM 692 N N CYS 94 . . A 1 -14.311 68.010 55.427 1.00 18.5 ? N CYS 94 A 1 ATOM 693 C CA CYS 94 . . A 1 -13.140 68.872 55.416 1.00 18.58 ? CA CYS 94 A 1 ATOM 694 C C CYS 94 . . A 1 -12.241 68.687 54.217 1.00 20.84 ? C CYS 94 A 1 ATOM 695 O O CYS 94 . . A 1 -11.129 69.207 54.206 1.00 24.77 ? O CYS 94 A 1 ATOM 696 C CB CYS 94 . . A 1 -12.313 68.570 56.663 1.00 15.68 ? CB CYS 94 A 1 ATOM 697 S SG CYS 94 . . A 1 -11.885 66.805 56.660 1.00 8.01 ? SG CYS 94 A 1 ATOM 698 N N LEU 95 . . A 1 -12.699 67.928 53.211 1.00 17.6 ? N LEU 95 A 1 ATOM 699 C CA LEU 95 . . A 1 -11.859 67.746 52.024 1.00 15.22 ? CA LEU 95 A 1 ATOM 700 C C LEU 95 . . A 1 -12.026 68.932 51.043 1.00 13.32 ? C LEU 95 A 1 ATOM 701 O O LEU 95 . . A 1 -12.969 68.980 50.253 1.00 14.93 ? O LEU 95 A 1 ATOM 702 C CB LEU 95 . . A 1 -12.223 66.423 51.337 1.00 11.27 ? CB LEU 95 A 1 ATOM 703 C CG LEU 95 . . A 1 -11.924 65.184 52.183 1.00 9.22 ? CG LEU 95 A 1 ATOM 704 C CD1 LEU 95 . . A 1 -12.398 63.918 51.459 1.00 12.24 ? CD1 LEU 95 A 1 ATOM 705 C CD2 LEU 95 . . A 1 -10.420 65.086 52.473 1.00 9.44 ? CD2 LEU 95 A 1 ATOM 706 N N TYR 96 . . A 1 -11.101 69.895 51.130 1.00 9.45 ? N TYR 96 A 1 ATOM 707 C CA TYR 96 . . A 1 -11.074 71.093 50.284 1.00 10.39 ? CA TYR 96 A 1 ATOM 708 C C TYR 96 . . A 1 -9.627 71.405 50.015 1.00 9.24 ? C TYR 96 A 1 ATOM 709 O O TYR 96 . . A 1 -8.755 70.757 50.572 1.00 11.56 ? O TYR 96 A 1 ATOM 710 C CB TYR 96 . . A 1 -11.648 72.315 51.011 1.00 6.27 ? CB TYR 96 A 1 ATOM 711 C CG TYR 96 . . A 1 -13.088 72.116 51.361 1.00 12.78 ? CG TYR 96 A 1 ATOM 712 C CD1 TYR 96 . . A 1 -13.465 71.437 52.529 1.00 17.73 ? CD1 TYR 96 A 1 ATOM 713 C CD2 TYR 96 . . A 1 -14.069 72.620 50.511 1.00 17.02 ? CD2 TYR 96 A 1 ATOM 714 C CE1 TYR 96 . . A 1 -14.825 71.256 52.837 1.00 24.42 ? CE1 TYR 96 A 1 ATOM 715 C CE2 TYR 96 . . A 1 -15.421 72.460 50.809 1.00 23.71 ? CE2 TYR 96 A 1 ATOM 716 C CZ TYR 96 . . A 1 -15.807 71.768 51.968 1.00 25.91 ? CZ TYR 96 A 1 ATOM 717 O OH TYR 96 . . A 1 -17.150 71.591 52.241 1.00 30.42 ? OH TYR 96 A 1 ATOM 718 N N LEU 97 . . A 1 -9.366 72.384 49.156 1.00 7.65 ? N LEU 97 A 1 ATOM 719 C CA LEU 97 . . A 1 -7.987 72.753 48.892 1.00 7.91 ? CA LEU 97 A 1 ATOM 720 C C LEU 97 . . A 1 -7.950 74.249 48.762 1.00 9.01 ? C LEU 97 A 1 ATOM 721 O O LEU 97 . . A 1 -8.992 74.870 48.596 1.00 10.81 ? O LEU 97 A 1 ATOM 722 C CB LEU 97 . . A 1 -7.373 71.963 47.728 1.00 9.23 ? CB LEU 97 A 1 ATOM 723 C CG LEU 97 . . A 1 -8.126 71.943 46.392 1.00 6.13 ? CG LEU 97 A 1 ATOM 724 C CD1 LEU 97 . . A 1 -8.029 73.281 45.657 1.00 8.91 ? CD1 LEU 97 A 1 ATOM 725 C CD2 LEU 97 . . A 1 -7.571 70.818 45.512 1.00 3.47 ? CD2 LEU 97 A 1 ATOM 726 N N ASN 98 . . A 1 -6.752 74.834 48.859 1.00 11.33 ? N ASN 98 A 1 ATOM 727 C CA ASN 98 . . A 1 -6.601 76.300 48.768 1.00 13.7 ? CA ASN 98 A 1 ATOM 728 C C ASN 98 . . A 1 -5.518 76.564 47.749 1.00 16.15 ? C ASN 98 A 1 ATOM 729 O O ASN 98 . . A 1 -4.615 75.746 47.647 1.00 20.18 ? O ASN 98 A 1 ATOM 730 C CB ASN 98 . . A 1 -6.149 76.913 50.122 1.00 17.58 ? CB ASN 98 A 1 ATOM 731 C CG ASN 98 . . A 1 -6.964 76.389 51.307 1.00 18.01 ? CG ASN 98 A 1 ATOM 732 O OD1 ASN 98 . . A 1 -8.144 76.679 51.485 1.00 12.42 ? OD1 ASN 98 A 1 ATOM 733 N ND2 ASN 98 . . A 1 -6.307 75.544 52.103 1.00 16.23 ? ND2 ASN 98 A 1 ATOM 734 N N ILE 99 . . A 1 -5.592 77.688 47.031 1.00 18.79 ? N ILE 99 A 1 ATOM 735 C CA ILE 99 . . A 1 -4.629 78.040 45.997 1.00 15.69 ? CA ILE 99 A 1 ATOM 736 C C ILE 99 . . A 1 -4.294 79.528 46.085 1.00 12.75 ? C ILE 99 A 1 ATOM 737 O O ILE 99 . . A 1 -5.196 80.364 46.115 1.00 12.25 ? O ILE 99 A 1 ATOM 738 C CB ILE 99 . . A 1 -5.339 77.820 44.625 1.00 21.08 ? CB ILE 99 A 1 ATOM 739 C CG1 ILE 99 . . A 1 -6.118 76.476 44.526 1.00 22.08 ? CG1 ILE 99 A 1 ATOM 740 C CG2 ILE 99 . . A 1 -4.408 78.076 43.422 1.00 20.15 ? CG2 ILE 99 A 1 ATOM 741 C CD1 ILE 99 . . A 1 -6.870 76.280 43.201 1.00 26.01 ? CD1 ILE 99 A 1 ATOM 742 N N TRP 100 . . A 1 -3.013 79.861 46.120 1.00 10.55 ? N TRP 100 A 1 ATOM 743 C CA TRP 100 . . A 1 -2.637 81.271 46.144 1.00 17.45 ? CA TRP 100 A 1 ATOM 744 C C TRP 100 . . A 1 -2.096 81.427 44.763 1.00 23.25 ? C TRP 100 A 1 ATOM 745 O O TRP 100 . . A 1 -1.264 80.608 44.366 1.00 28.28 ? O TRP 100 A 1 ATOM 746 C CB TRP 100 . . A 1 -1.524 81.610 47.157 1.00 18.88 ? CB TRP 100 A 1 ATOM 747 C CG TRP 100 . . A 1 -2.133 81.683 48.538 1.00 18.39 ? CG TRP 100 A 1 ATOM 748 C CD1 TRP 100 . . A 1 -2.729 82.828 49.114 1.00 18.87 ? CD1 TRP 100 A 1 ATOM 749 C CD2 TRP 100 . . A 1 -2.332 80.619 49.423 1.00 16.27 ? CD2 TRP 100 A 1 ATOM 750 N NE1 TRP 100 . . A 1 -3.304 82.509 50.294 1.00 20.89 ? NE1 TRP 100 A 1 ATOM 751 C CE2 TRP 100 . . A 1 -3.111 81.179 50.541 1.00 14.55 ? CE2 TRP 100 A 1 ATOM 752 C CE3 TRP 100 . . A 1 -2.010 79.260 49.404 1.00 17 ? CE3 TRP 100 A 1 ATOM 753 C CZ2 TRP 100 . . A 1 -3.551 80.332 51.550 1.00 15.08 ? CZ2 TRP 100 A 1 ATOM 754 C CZ3 TRP 100 . . A 1 -2.458 78.443 50.445 1.00 16.68 ? CZ3 TRP 100 A 1 ATOM 755 C CH2 TRP 100 . . A 1 -3.225 78.966 51.500 1.00 20.05 ? CH2 TRP 100 A 1 ATOM 756 N N VAL 101 . . A 1 -2.574 82.443 44.034 1.00 25.62 ? N VAL 101 A 1 ATOM 757 C CA VAL 101 . . A 1 -2.140 82.667 42.646 1.00 23.97 ? CA VAL 101 A 1 ATOM 758 C C VAL 101 . . A 1 -1.583 84.090 42.563 1.00 24.09 ? C VAL 101 A 1 ATOM 759 O O VAL 101 . . A 1 -2.116 84.979 43.228 1.00 26.95 ? O VAL 101 A 1 ATOM 760 C CB VAL 101 . . A 1 -3.342 82.445 41.686 1.00 21.2 ? CB VAL 101 A 1 ATOM 761 C CG1 VAL 101 . . A 1 -2.914 82.450 40.222 1.00 22.08 ? CG1 VAL 101 A 1 ATOM 762 C CG2 VAL 101 . . A 1 -4.116 81.135 41.970 1.00 21.41 ? CG2 VAL 101 A 1 ATOM 763 N N PRO 102 . . A 1 -0.491 84.299 41.786 1.00 21.15 ? N PRO 102 A 1 ATOM 764 C CA PRO 102 . . A 1 -0.021 85.659 41.549 1.00 21.79 ? CA PRO 102 A 1 ATOM 765 C C PRO 102 . . A 1 -1.007 86.572 40.836 1.00 27.45 ? C PRO 102 A 1 ATOM 766 O O PRO 102 . . A 1 -2.032 86.168 40.293 1.00 29.87 ? O PRO 102 A 1 ATOM 767 C CB PRO 102 . . A 1 1.267 85.476 40.748 1.00 18.71 ? CB PRO 102 A 1 ATOM 768 C CG PRO 102 . . A 1 1.739 84.039 41.042 1.00 19.23 ? CG PRO 102 A 1 ATOM 769 C CD PRO 102 . . A 1 0.455 83.261 41.369 1.00 21.1 ? CD PRO 102 A 1 ATOM 770 N N SER 103 . . A 1 -0.639 87.853 40.861 1.00 31.89 ? N SER 103 A 1 ATOM 771 C CA SER 103 . . A 1 -1.418 88.895 40.214 1.00 36.65 ? CA SER 103 A 1 ATOM 772 C C SER 103 . . A 1 -0.335 89.673 39.495 1.00 40.27 ? C SER 103 A 1 ATOM 773 O O SER 103 . . A 1 0.624 90.067 40.149 1.00 45.43 ? O SER 103 A 1 ATOM 774 C CB SER 103 . . A 1 -2.139 89.825 41.201 1.00 33.6 ? CB SER 103 A 1 ATOM 775 O OG SER 103 . . A 1 -2.995 90.716 40.485 1.00 36.95 ? OG SER 103 A 1 ATOM 776 N N PRO 104 . . A 1 -0.464 89.891 38.178 1.00 39.36 ? N PRO 104 A 1 ATOM 777 C CA PRO 104 . . A 1 -1.536 89.364 37.338 1.00 34.51 ? CA PRO 104 A 1 ATOM 778 C C PRO 104 . . A 1 -1.392 87.856 37.227 1.00 29.79 ? C PRO 104 A 1 ATOM 779 O O PRO 104 . . A 1 -0.305 87.316 37.385 1.00 27.4 ? O PRO 104 A 1 ATOM 780 C CB PRO 104 . . A 1 -1.295 90.051 35.988 1.00 39.4 ? CB PRO 104 A 1 ATOM 781 C CG PRO 104 . . A 1 0.176 90.518 35.995 1.00 40.72 ? CG PRO 104 A 1 ATOM 782 C CD PRO 104 . . A 1 0.561 90.646 37.471 1.00 40.1 ? CD PRO 104 A 1 ATOM 783 N N ARG 105 . . A 1 -2.532 87.204 36.976 1.00 25.21 ? N ARG 105 A 1 ATOM 784 C CA ARG 105 . . A 1 -2.520 85.753 36.840 1.00 25.56 ? CA ARG 105 A 1 ATOM 785 C C ARG 105 . . A 1 -1.487 85.352 35.791 1.00 28.23 ? C ARG 105 A 1 ATOM 786 O O ARG 105 . . A 1 -1.502 85.940 34.720 1.00 31.77 ? O ARG 105 A 1 ATOM 787 C CB ARG 105 . . A 1 -3.902 85.296 36.371 1.00 23.36 ? CB ARG 105 A 1 ATOM 788 C CG ARG 105 . . A 1 -4.102 83.777 36.413 1.00 25.28 ? CG ARG 105 A 1 ATOM 789 C CD ARG 105 . . A 1 -5.452 83.331 35.826 1.00 33.93 ? CD ARG 105 A 1 ATOM 790 N NE ARG 105 . . A 1 -6.571 84.129 36.333 1.00 38.86 ? NE ARG 105 A 1 ATOM 791 C CZ ARG 105 . . A 1 -7.844 83.856 35.996 1.00 40.85 ? CZ ARG 105 A 1 ATOM 792 N NH1 ARG 105 . . A 1 -8.146 82.852 35.176 1.00 45.02 ? NH1 ARG 105 A 1 ATOM 793 N NH2 ARG 105 . . A 1 -8.831 84.600 36.485 1.00 41.71 ? NH2 ARG 105 A 1 ATOM 794 N N PRO 106 . . A 1 -0.605 84.386 36.088 1.00 30.08 ? N PRO 106 A 1 ATOM 795 C CA PRO 106 . . A 1 0.352 83.921 35.084 1.00 30.73 ? CA PRO 106 A 1 ATOM 796 C C PRO 106 . . A 1 -0.389 83.037 34.076 1.00 32.25 ? C PRO 106 A 1 ATOM 797 O O PRO 106 . . A 1 -1.511 82.591 34.312 1.00 32.38 ? O PRO 106 A 1 ATOM 798 C CB PRO 106 . . A 1 1.400 83.140 35.902 1.00 30.25 ? CB PRO 106 A 1 ATOM 799 C CG PRO 106 . . A 1 0.702 82.765 37.223 1.00 31.36 ? CG PRO 106 A 1 ATOM 800 C CD PRO 106 . . A 1 -0.475 83.744 37.389 1.00 29.44 ? CD PRO 106 A 1 ATOM 801 N N LYS 107 . . A 1 0.301 82.769 32.946 1.00 30.72 ? N LYS 107 A 1 ATOM 802 C CA LYS 107 . . A 1 -0.264 81.958 31.873 1.00 27.34 ? CA LYS 107 A 1 ATOM 803 C C LYS 107 . . A 1 -0.089 80.476 32.151 1.00 26.12 ? C LYS 107 A 1 ATOM 804 O O LYS 107 . . A 1 -1.005 79.674 32.119 1.00 25.2 ? O LYS 107 A 1 ATOM 805 C CB LYS 107 . . A 1 0.287 82.423 30.530 1.00 28.41 ? CB LYS 107 A 1 ATOM 806 N N SER 108 . . A 1 1.144 80.134 32.430 1.00 25.79 ? N SER 108 A 1 ATOM 807 C CA SER 108 . . A 1 1.465 78.762 32.780 1.00 29.14 ? CA SER 108 A 1 ATOM 808 C C SER 108 . . A 1 2.701 78.929 33.610 1.00 30.57 ? C SER 108 A 1 ATOM 809 O O SER 108 . . A 1 3.641 79.517 33.095 1.00 30.49 ? O SER 108 A 1 ATOM 810 C CB SER 108 . . A 1 1.841 77.916 31.571 1.00 28.68 ? CB SER 108 A 1 ATOM 811 O OG SER 108 . . A 1 0.699 77.249 31.060 1.00 37.53 ? OG SER 108 A 1 ATOM 812 N N THR 109 . . A 1 2.696 78.444 34.861 1.00 29.7 ? N THR 109 A 1 ATOM 813 C CA THR 109 . . A 1 3.864 78.570 35.721 1.00 25.6 ? CA THR 109 A 1 ATOM 814 C C THR 109 . . A 1 3.887 77.365 36.631 1.00 25.96 ? C THR 109 A 1 ATOM 815 O O THR 109 . . A 1 2.918 76.606 36.626 1.00 28.79 ? O THR 109 A 1 ATOM 816 C CB THR 109 . . A 1 3.839 79.919 36.435 1.00 22.51 ? CB THR 109 A 1 ATOM 817 O OG1 THR 109 . . A 1 5.133 80.163 36.970 1.00 30.15 ? OG1 THR 109 A 1 ATOM 818 C CG2 THR 109 . . A 1 2.746 80.107 37.496 1.00 20.47 ? CG2 THR 109 A 1 ATOM 819 N N THR 110 . . A 1 4.999 77.202 37.372 1.00 20.3 ? N THR 110 A 1 ATOM 820 C CA THR 110 . . A 1 5.191 76.072 38.277 1.00 16.91 ? CA THR 110 A 1 ATOM 821 C C THR 110 . . A 1 4.161 76.062 39.382 1.00 16.26 ? C THR 110 A 1 ATOM 822 O O THR 110 . . A 1 3.648 77.099 39.804 1.00 16.76 ? O THR 110 A 1 ATOM 823 C CB THR 110 . . A 1 6.597 76.167 38.862 1.00 17.56 ? CB THR 110 A 1 ATOM 824 O OG1 THR 110 . . A 1 7.482 76.435 37.782 1.00 19.32 ? OG1 THR 110 A 1 ATOM 825 C CG2 THR 110 . . A 1 7.093 74.903 39.562 1.00 17.74 ? CG2 THR 110 A 1 ATOM 826 N N VAL 111 . . A 1 3.905 74.847 39.850 1.00 12.04 ? N VAL 111 A 1 ATOM 827 C CA VAL 111 . . A 1 2.933 74.650 40.884 1.00 12.71 ? CA VAL 111 A 1 ATOM 828 C C VAL 111 . . A 1 3.619 73.910 42.015 1.00 13.45 ? C VAL 111 A 1 ATOM 829 O O VAL 111 . . A 1 4.440 73.036 41.749 1.00 8.98 ? O VAL 111 A 1 ATOM 830 C CB VAL 111 . . A 1 1.822 73.790 40.267 1.00 10.48 ? CB VAL 111 A 1 ATOM 831 C CG1 VAL 111 . . A 1 0.650 73.518 41.209 1.00 17.35 ? CG1 VAL 111 A 1 ATOM 832 C CG2 VAL 111 . . A 1 1.294 74.387 38.961 1.00 10.89 ? CG2 VAL 111 A 1 ATOM 833 N N MET 112 . . A 1 3.268 74.270 43.272 1.00 13.92 ? N MET 112 A 1 ATOM 834 C CA MET 112 . . A 1 3.810 73.625 44.465 1.00 8.38 ? CA MET 112 A 1 ATOM 835 C C MET 112 . . A 1 2.588 73.253 45.273 1.00 10.42 ? C MET 112 A 1 ATOM 836 O O MET 112 . . A 1 1.780 74.125 45.580 1.00 12.73 ? O MET 112 A 1 ATOM 837 C CB MET 112 . . A 1 4.730 74.574 45.226 1.00 2.88 ? CB MET 112 A 1 ATOM 838 C CG MET 112 . . A 1 5.907 75.036 44.352 1.00 2 ? CG MET 112 A 1 ATOM 839 S SD MET 112 . . A 1 7.230 75.786 45.353 1.00 8.8 ? SD MET 112 A 1 ATOM 840 C CE MET 112 . . A 1 7.892 74.272 46.113 1.00 5.32 ? CE MET 112 A 1 ATOM 841 N N VAL 113 . . A 1 2.431 71.954 45.563 1.00 9.72 ? N VAL 113 A 1 ATOM 842 C CA VAL 113 . . A 1 1.284 71.466 46.333 1.00 9.94 ? CA VAL 113 A 1 ATOM 843 C C VAL 113 . . A 1 1.840 71.047 47.683 1.00 12.79 ? C VAL 113 A 1 ATOM 844 O O VAL 113 . . A 1 2.714 70.192 47.747 1.00 17.85 ? O VAL 113 A 1 ATOM 845 C CB VAL 113 . . A 1 0.700 70.192 45.662 1.00 8.48 ? CB VAL 113 A 1 ATOM 846 C CG1 VAL 113 . . A 1 -0.476 69.582 46.422 1.00 5.76 ? CG1 VAL 113 A 1 ATOM 847 C CG2 VAL 113 . . A 1 0.339 70.337 44.185 1.00 5.88 ? CG2 VAL 113 A 1 ATOM 848 N N TRP 114 . . A 1 1.310 71.613 48.756 1.00 13.62 ? N TRP 114 A 1 ATOM 849 C CA TRP 114 . . A 1 1.767 71.319 50.113 1.00 13.84 ? CA TRP 114 A 1 ATOM 850 C C TRP 114 . . A 1 0.871 70.289 50.789 1.00 13.2 ? C TRP 114 A 1 ATOM 851 O O TRP 114 . . A 1 -0.340 70.506 50.888 1.00 16.95 ? O TRP 114 A 1 ATOM 852 C CB TRP 114 . . A 1 1.693 72.653 50.908 1.00 15.62 ? CB TRP 114 A 1 ATOM 853 C CG TRP 114 . . A 1 2.009 72.493 52.386 1.00 16.04 ? CG TRP 114 A 1 ATOM 854 C CD1 TRP 114 . . A 1 1.093 72.608 53.465 1.00 16.62 ? CD1 TRP 114 A 1 ATOM 855 C CD2 TRP 114 . . A 1 3.257 72.186 52.940 1.00 12.64 ? CD2 TRP 114 A 1 ATOM 856 N NE1 TRP 114 . . A 1 1.724 72.376 54.643 1.00 14.39 ? NE1 TRP 114 A 1 ATOM 857 C CE2 TRP 114 . . A 1 3.044 72.106 54.395 1.00 10.99 ? CE2 TRP 114 A 1 ATOM 858 C CE3 TRP 114 . . A 1 4.520 71.943 52.408 1.00 12.85 ? CE3 TRP 114 A 1 ATOM 859 C CZ2 TRP 114 . . A 1 4.130 71.810 55.211 1.00 10.13 ? CZ2 TRP 114 A 1 ATOM 860 C CZ3 TRP 114 . . A 1 5.589 71.640 53.260 1.00 9.96 ? CZ3 TRP 114 A 1 ATOM 861 C CH2 TRP 114 . . A 1 5.392 71.573 54.643 1.00 9.36 ? CH2 TRP 114 A 1 ATOM 862 N N ILE 115 . . A 1 1.487 69.200 51.262 1.00 12.94 ? N ILE 115 A 1 ATOM 863 C CA ILE 115 . . A 1 0.812 68.126 51.991 1.00 11.91 ? CA ILE 115 A 1 ATOM 864 C C ILE 115 . . A 1 1.353 68.264 53.426 1.00 17.84 ? C ILE 115 A 1 ATOM 865 O O ILE 115 . . A 1 2.548 68.034 53.654 1.00 21.48 ? O ILE 115 A 1 ATOM 866 C CB ILE 115 . . A 1 1.185 66.764 51.380 1.00 8.5 ? CB ILE 115 A 1 ATOM 867 C CG1 ILE 115 . . A 1 1.022 66.806 49.833 1.00 6.95 ? CG1 ILE 115 A 1 ATOM 868 C CG2 ILE 115 . . A 1 0.438 65.597 52.059 1.00 2.5 ? CG2 ILE 115 A 1 ATOM 869 C CD1 ILE 115 . . A 1 1.134 65.447 49.121 1.00 5.12 ? CD1 ILE 115 A 1 ATOM 870 N N TYR 116 . . A 1 0.453 68.652 54.372 1.00 16.62 ? N TYR 116 A 1 ATOM 871 C CA TYR 116 . . A 1 0.810 68.865 55.784 1.00 11.94 ? CA TYR 116 A 1 ATOM 872 C C TYR 116 . . A 1 1.152 67.614 56.581 1.00 14.71 ? C TYR 116 A 1 ATOM 873 O O TYR 116 . . A 1 0.761 66.489 56.293 1.00 16.59 ? O TYR 116 A 1 ATOM 874 C CB TYR 116 . . A 1 -0.278 69.648 56.545 1.00 9.8 ? CB TYR 116 A 1 ATOM 875 C CG TYR 116 . . A 1 -1.647 69.008 56.579 1.00 8.1 ? CG TYR 116 A 1 ATOM 876 C CD1 TYR 116 . . A 1 -1.881 67.740 57.158 1.00 9.71 ? CD1 TYR 116 A 1 ATOM 877 C CD2 TYR 116 . . A 1 -2.725 69.704 56.022 1.00 7.13 ? CD2 TYR 116 A 1 ATOM 878 C CE1 TYR 116 . . A 1 -3.169 67.182 57.164 1.00 6.62 ? CE1 TYR 116 A 1 ATOM 879 C CE2 TYR 116 . . A 1 -4.006 69.153 56.019 1.00 3.94 ? CE2 TYR 116 A 1 ATOM 880 C CZ TYR 116 . . A 1 -4.225 67.898 56.586 1.00 4.37 ? CZ TYR 116 A 1 ATOM 881 O OH TYR 116 . . A 1 -5.500 67.391 56.594 1.00 10.79 ? OH TYR 116 A 1 ATOM 882 N N GLY 117 . . A 1 1.886 67.862 57.656 1.00 16.91 ? N GLY 117 A 1 ATOM 883 C CA GLY 117 . . A 1 2.315 66.812 58.550 1.00 14.98 ? CA GLY 117 A 1 ATOM 884 C C GLY 117 . . A 1 1.378 66.772 59.725 1.00 16.3 ? C GLY 117 A 1 ATOM 885 O O GLY 117 . . A 1 0.361 67.469 59.779 1.00 13.8 ? O GLY 117 A 1 ATOM 886 N N GLY 118 . . A 1 1.802 65.935 60.691 1.00 17.02 ? N GLY 118 A 1 ATOM 887 C CA GLY 118 . . A 1 1.026 65.735 61.919 1.00 11.44 ? CA GLY 118 A 1 ATOM 888 C C GLY 118 . . A 1 0.969 64.274 62.377 1.00 8.72 ? C GLY 118 A 1 ATOM 889 O O GLY 118 . . A 1 -0.008 63.845 62.978 1.00 5.62 ? O GLY 118 A 1 ATOM 890 N N GLY 119 . . A 1 2.020 63.492 62.055 1.00 2 ? N GLY 119 A 1 ATOM 891 C CA GLY 119 . . A 1 1.985 62.085 62.487 1.00 5.94 ? CA GLY 119 A 1 ATOM 892 C C GLY 119 . . A 1 0.749 61.270 62.079 1.00 8.79 ? C GLY 119 A 1 ATOM 893 O O GLY 119 . . A 1 0.359 60.285 62.688 1.00 13.5 ? O GLY 119 A 1 ATOM 894 N N PHE 120 . . A 1 0.105 61.718 61.013 1.00 11.22 ? N PHE 120 A 1 ATOM 895 C CA PHE 120 . . A 1 -1.093 61.067 60.490 1.00 12.14 ? CA PHE 120 A 1 ATOM 896 C C PHE 120 . . A 1 -2.344 61.235 61.335 1.00 15.23 ? C PHE 120 A 1 ATOM 897 O O PHE 120 . . A 1 -3.405 60.852 60.864 1.00 15.16 ? O PHE 120 A 1 ATOM 898 C CB PHE 120 . . A 1 -0.898 59.592 60.086 1.00 11.92 ? CB PHE 120 A 1 ATOM 899 C CG PHE 120 . . A 1 -0.021 59.437 58.865 1.00 11.41 ? CG PHE 120 A 1 ATOM 900 C CD1 PHE 120 . . A 1 -0.517 59.828 57.608 1.00 11.7 ? CD1 PHE 120 A 1 ATOM 901 C CD2 PHE 120 . . A 1 1.272 58.896 58.957 1.00 12.73 ? CD2 PHE 120 A 1 ATOM 902 C CE1 PHE 120 . . A 1 0.257 59.674 56.456 1.00 11.52 ? CE1 PHE 120 A 1 ATOM 903 C CE2 PHE 120 . . A 1 2.049 58.734 57.798 1.00 14.44 ? CE2 PHE 120 A 1 ATOM 904 C CZ PHE 120 . . A 1 1.542 59.125 56.554 1.00 14.34 ? CZ PHE 120 A 1 ATOM 905 N N TYR 121 . . A 1 -2.252 61.817 62.554 1.00 19.62 ? N TYR 121 A 1 ATOM 906 C CA TYR 121 . . A 1 -3.430 62.023 63.438 1.00 13.61 ? CA TYR 121 A 1 ATOM 907 C C TYR 121 . . A 1 -3.834 63.487 63.533 1.00 12.9 ? C TYR 121 A 1 ATOM 908 O O TYR 121 . . A 1 -4.836 63.806 64.170 1.00 15.56 ? O TYR 121 A 1 ATOM 909 C CB TYR 121 . . A 1 -3.222 61.517 64.891 1.00 11.91 ? CB TYR 121 A 1 ATOM 910 C CG TYR 121 . . A 1 -2.162 62.299 65.637 1.00 11.99 ? CG TYR 121 A 1 ATOM 911 C CD1 TYR 121 . . A 1 -0.821 61.913 65.545 1.00 12.64 ? CD1 TYR 121 A 1 ATOM 912 C CD2 TYR 121 . . A 1 -2.498 63.446 66.378 1.00 8.96 ? CD2 TYR 121 A 1 ATOM 913 C CE1 TYR 121 . . A 1 0.169 62.668 66.173 1.00 16.39 ? CE1 TYR 121 A 1 ATOM 914 C CE2 TYR 121 . . A 1 -1.511 64.207 67.010 1.00 10.84 ? CE2 TYR 121 A 1 ATOM 915 C CZ TYR 121 . . A 1 -0.169 63.811 66.912 1.00 16.22 ? CZ TYR 121 A 1 ATOM 916 O OH TYR 121 . . A 1 0.852 64.505 67.542 1.00 20.04 ? OH TYR 121 A 1 ATOM 917 N N SER 122 . . A 1 -3.043 64.388 62.951 1.00 12.66 ? N SER 122 A 1 ATOM 918 C CA SER 122 . . A 1 -3.433 65.783 63.028 1.00 13.78 ? CA SER 122 A 1 ATOM 919 C C SER 122 . . A 1 -2.996 66.469 61.746 1.00 15.52 ? C SER 122 A 1 ATOM 920 O O SER 122 . . A 1 -2.343 65.840 60.917 1.00 19 ? O SER 122 A 1 ATOM 921 C CB SER 122 . . A 1 -2.833 66.390 64.309 1.00 15.76 ? CB SER 122 A 1 ATOM 922 O OG SER 122 . . A 1 -1.385 66.399 64.278 1.00 15.94 ? OG SER 122 A 1 ATOM 923 N N GLY 123 . . A 1 -3.381 67.749 61.621 1.00 14.94 ? N GLY 123 A 1 ATOM 924 C CA GLY 123 . . A 1 -2.982 68.541 60.481 1.00 12.91 ? CA GLY 123 A 1 ATOM 925 C C GLY 123 . . A 1 -4.081 69.464 59.985 1.00 14.38 ? C GLY 123 A 1 ATOM 926 O O GLY 123 . . A 1 -5.277 69.204 60.076 1.00 17.47 ? O GLY 123 A 1 ATOM 927 N N SER 124 . . A 1 -3.667 70.609 59.463 1.00 12.13 ? N SER 124 A 1 ATOM 928 C CA SER 124 . . A 1 -4.608 71.546 58.902 1.00 15.36 ? CA SER 124 A 1 ATOM 929 C C SER 124 . . A 1 -3.839 72.263 57.826 1.00 19.62 ? C SER 124 A 1 ATOM 930 O O SER 124 . . A 1 -2.623 72.360 57.868 1.00 21.18 ? O SER 124 A 1 ATOM 931 C CB SER 124 . . A 1 -5.124 72.554 59.919 1.00 16.61 ? CB SER 124 A 1 ATOM 932 O OG SER 124 . . A 1 -5.954 71.920 60.876 1.00 22.82 ? OG SER 124 A 1 ATOM 933 N N SER 125 . . A 1 -4.571 72.752 56.839 1.00 20.53 ? N SER 125 A 1 ATOM 934 C CA SER 125 . . A 1 -3.953 73.469 55.739 1.00 19.71 ? CA SER 125 A 1 ATOM 935 C C SER 125 . . A 1 -4.045 74.981 55.940 1.00 19.53 ? C SER 125 A 1 ATOM 936 O O SER 125 . . A 1 -3.391 75.776 55.296 1.00 23.23 ? O SER 125 A 1 ATOM 937 C CB SER 125 . . A 1 -4.691 73.059 54.458 1.00 16 ? CB SER 125 A 1 ATOM 938 O OG SER 125 . . A 1 -6.096 73.286 54.626 1.00 20.88 ? OG SER 125 A 1 ATOM 939 N N THR 126 . . A 1 -4.918 75.336 56.865 1.00 17.15 ? N THR 126 A 1 ATOM 940 C CA THR 126 . . A 1 -5.267 76.683 57.258 1.00 16.37 ? CA THR 126 A 1 ATOM 941 C C THR 126 . . A 1 -4.343 77.317 58.289 1.00 15.76 ? C THR 126 A 1 ATOM 942 O O THR 126 . . A 1 -4.533 78.441 58.740 1.00 19.46 ? O THR 126 A 1 ATOM 943 C CB THR 126 . . A 1 -6.684 76.536 57.859 1.00 18.02 ? CB THR 126 A 1 ATOM 944 O OG1 THR 126 . . A 1 -6.568 75.606 58.952 1.00 21.85 ? OG1 THR 126 A 1 ATOM 945 C CG2 THR 126 . . A 1 -7.685 75.878 56.882 1.00 14.37 ? CG2 THR 126 A 1 ATOM 946 N N LEU 127 . . A 1 -3.337 76.562 58.719 1.00 13.5 ? N LEU 127 A 1 ATOM 947 C CA LEU 127 . . A 1 -2.451 77.133 59.722 1.00 11.7 ? CA LEU 127 A 1 ATOM 948 C C LEU 127 . . A 1 -1.705 78.306 59.147 1.00 12.34 ? C LEU 127 A 1 ATOM 949 O O LEU 127 . . A 1 -1.409 78.366 57.975 1.00 17.17 ? O LEU 127 A 1 ATOM 950 C CB LEU 127 . . A 1 -1.422 76.104 60.212 1.00 9.96 ? CB LEU 127 A 1 ATOM 951 C CG LEU 127 . . A 1 -2.002 74.756 60.677 1.00 7.51 ? CG LEU 127 A 1 ATOM 952 C CD1 LEU 127 . . A 1 -0.870 73.911 61.282 1.00 9.8 ? CD1 LEU 127 A 1 ATOM 953 C CD2 LEU 127 . . A 1 -3.143 74.925 61.696 1.00 6.16 ? CD2 LEU 127 A 1 ATOM 954 N N ASP 128 . . A 1 -1.321 79.238 59.977 1.00 13.92 ? N ASP 128 A 1 ATOM 955 C CA ASP 128 . . A 1 -0.609 80.406 59.501 1.00 16.51 ? CA ASP 128 A 1 ATOM 956 C C ASP 128 . . A 1 0.772 80.081 59.013 1.00 15.68 ? C ASP 128 A 1 ATOM 957 O O ASP 128 . . A 1 1.313 80.837 58.228 1.00 18.82 ? O ASP 128 A 1 ATOM 958 C CB ASP 128 . . A 1 -0.487 81.527 60.544 1.00 23.3 ? CB ASP 128 A 1 ATOM 959 C CG ASP 128 . . A 1 -1.804 82.083 61.084 1.00 28.62 ? CG ASP 128 A 1 ATOM 960 O OD1 ASP 128 . . A 1 -2.870 81.733 60.572 1.00 36.47 ? OD1 ASP 128 A 1 ATOM 961 O OD2 ASP 128 . . A 1 -1.751 82.873 62.029 1.00 35.21 ? OD2 ASP 128 A 1 ATOM 962 N N VAL 129 . . A 1 1.374 78.973 59.458 1.00 16.76 ? N VAL 129 A 1 ATOM 963 C CA VAL 129 . . A 1 2.721 78.716 58.919 1.00 17.51 ? CA VAL 129 A 1 ATOM 964 C C VAL 129 . . A 1 2.614 78.002 57.572 1.00 20.95 ? C VAL 129 A 1 ATOM 965 O O VAL 129 . . A 1 3.617 77.561 57.037 1.00 24.78 ? O VAL 129 A 1 ATOM 966 C CB VAL 129 . . A 1 3.617 77.937 59.912 1.00 9.97 ? CB VAL 129 A 1 ATOM 967 C CG1 VAL 129 . . A 1 4.157 78.846 61.020 1.00 15.67 ? CG1 VAL 129 A 1 ATOM 968 C CG2 VAL 129 . . A 1 2.894 76.746 60.546 1.00 7.52 ? CG2 VAL 129 A 1 ATOM 969 N N TYR 130 . . A 1 1.381 77.844 57.063 1.00 17.72 ? N TYR 130 A 1 ATOM 970 C CA TYR 130 . . A 1 1.176 77.188 55.783 1.00 15.58 ? CA TYR 130 A 1 ATOM 971 C C TYR 130 . . A 1 0.429 78.157 54.867 1.00 22.21 ? C TYR 130 A 1 ATOM 972 O O TYR 130 . . A 1 -0.228 77.797 53.894 1.00 24.39 ? O TYR 130 A 1 ATOM 973 C CB TYR 130 . . A 1 0.299 75.934 55.952 1.00 11.62 ? CB TYR 130 A 1 ATOM 974 C CG TYR 130 . . A 1 0.825 74.823 56.857 1.00 9.44 ? CG TYR 130 A 1 ATOM 975 C CD1 TYR 130 . . A 1 2.180 74.673 57.197 1.00 5.49 ? CD1 TYR 130 A 1 ATOM 976 C CD2 TYR 130 . . A 1 -0.092 73.884 57.363 1.00 8.88 ? CD2 TYR 130 A 1 ATOM 977 C CE1 TYR 130 . . A 1 2.591 73.611 58.022 1.00 6.11 ? CE1 TYR 130 A 1 ATOM 978 C CE2 TYR 130 . . A 1 0.320 72.812 58.171 1.00 5.33 ? CE2 TYR 130 A 1 ATOM 979 C CZ TYR 130 . . A 1 1.671 72.666 58.500 1.00 7.17 ? CZ TYR 130 A 1 ATOM 980 O OH TYR 130 . . A 1 2.143 71.595 59.244 1.00 4.45 ? OH TYR 130 A 1 ATOM 981 N N ASN 131 . . A 1 0.493 79.452 55.222 1.00 24.81 ? N ASN 131 A 1 ATOM 982 C CA ASN 131 . . A 1 -0.197 80.445 54.400 1.00 23.92 ? CA ASN 131 A 1 ATOM 983 C C ASN 131 . . A 1 0.734 80.708 53.237 1.00 23.49 ? C ASN 131 A 1 ATOM 984 O O ASN 131 . . A 1 1.803 81.283 53.393 1.00 25.76 ? O ASN 131 A 1 ATOM 985 C CB ASN 131 . . A 1 -0.482 81.708 55.217 1.00 24.47 ? CB ASN 131 A 1 ATOM 986 C CG ASN 131 . . A 1 -1.187 82.722 54.362 1.00 22.55 ? CG ASN 131 A 1 ATOM 987 O OD1 ASN 131 . . A 1 -0.626 83.207 53.402 1.00 22.56 ? OD1 ASN 131 A 1 ATOM 988 N ND2 ASN 131 . . A 1 -2.427 83.044 54.691 1.00 27.84 ? ND2 ASN 131 A 1 ATOM 989 N N GLY 132 . . A 1 0.325 80.257 52.049 1.00 25.22 ? N GLY 132 A 1 ATOM 990 C CA GLY 132 . . A 1 1.201 80.415 50.887 1.00 24.01 ? CA GLY 132 A 1 ATOM 991 C C GLY 132 . . A 1 1.292 81.780 50.223 1.00 24.53 ? C GLY 132 A 1 ATOM 992 O O GLY 132 . . A 1 1.938 81.880 49.181 1.00 22.81 ? O GLY 132 A 1 ATOM 993 N N LYS 133 . . A 1 0.691 82.840 50.796 1.00 23.16 ? N LYS 133 A 1 ATOM 994 C CA LYS 133 . . A 1 0.787 84.142 50.126 1.00 20.32 ? CA LYS 133 A 1 ATOM 995 C C LYS 133 . . A 1 2.206 84.627 49.859 1.00 20.65 ? C LYS 133 A 1 ATOM 996 O O LYS 133 . . A 1 2.522 85.208 48.831 1.00 21.83 ? O LYS 133 A 1 ATOM 997 C CB LYS 133 . . A 1 0.023 85.259 50.877 1.00 16.95 ? CB LYS 133 A 1 ATOM 998 C CG LYS 133 . . A 1 0.713 85.863 52.142 1.00 22.4 ? CG LYS 133 A 1 ATOM 999 C CD LYS 133 . . A 1 -0.033 87.022 52.852 1.00 20.59 ? CD LYS 133 A 1 ATOM 1000 C CE LYS 133 . . A 1 -1.463 86.654 53.243 1.00 30.03 ? CE LYS 133 A 1 ATOM 1001 N NZ LYS 133 . . A 1 -2.093 87.733 53.974 1.00 36.8 ? NZ LYS 133 A 1 ATOM 1002 N N TYR 134 . . A 1 3.082 84.366 50.816 1.00 21.5 ? N TYR 134 A 1 ATOM 1003 C CA TYR 134 . . A 1 4.442 84.873 50.659 1.00 22.9 ? CA TYR 134 A 1 ATOM 1004 C C TYR 134 . . A 1 5.211 84.124 49.615 1.00 22.76 ? C TYR 134 A 1 ATOM 1005 O O TYR 134 . . A 1 5.920 84.695 48.808 1.00 22.22 ? O TYR 134 A 1 ATOM 1006 C CB TYR 134 . . A 1 5.214 84.878 52.002 1.00 25.06 ? CB TYR 134 A 1 ATOM 1007 C CG TYR 134 . . A 1 4.405 85.495 53.122 1.00 25.21 ? CG TYR 134 A 1 ATOM 1008 C CD1 TYR 134 . . A 1 4.387 86.883 53.331 1.00 26.12 ? CD1 TYR 134 A 1 ATOM 1009 C CD2 TYR 134 . . A 1 3.620 84.668 53.938 1.00 27.87 ? CD2 TYR 134 A 1 ATOM 1010 C CE1 TYR 134 . . A 1 3.581 87.440 54.333 1.00 29.44 ? CE1 TYR 134 A 1 ATOM 1011 C CE2 TYR 134 . . A 1 2.807 85.215 54.935 1.00 30.74 ? CE2 TYR 134 A 1 ATOM 1012 C CZ TYR 134 . . A 1 2.783 86.605 55.135 1.00 32.62 ? CZ TYR 134 A 1 ATOM 1013 O OH TYR 134 . . A 1 1.969 87.160 56.108 1.00 36.7 ? OH TYR 134 A 1 ATOM 1014 N N LEU 135 . . A 1 5.041 82.804 49.612 1.00 25.17 ? N LEU 135 A 1 ATOM 1015 C CA LEU 135 . . A 1 5.786 82.023 48.620 1.00 22.13 ? CA LEU 135 A 1 ATOM 1016 C C LEU 135 . . A 1 5.305 82.336 47.200 1.00 23.51 ? C LEU 135 A 1 ATOM 1017 O O LEU 135 . . A 1 6.081 82.613 46.287 1.00 23.54 ? O LEU 135 A 1 ATOM 1018 C CB LEU 135 . . A 1 5.709 80.520 48.958 1.00 13.03 ? CB LEU 135 A 1 ATOM 1019 C CG LEU 135 . . A 1 6.761 79.635 48.278 1.00 9.29 ? CG LEU 135 A 1 ATOM 1020 C CD1 LEU 135 . . A 1 8.181 80.179 48.469 1.00 6.96 ? CD1 LEU 135 A 1 ATOM 1021 C CD2 LEU 135 . . A 1 6.710 78.203 48.836 1.00 2 ? CD2 LEU 135 A 1 ATOM 1022 N N ALA 136 . . A 1 3.969 82.313 47.054 1.00 22.76 ? N ALA 136 A 1 ATOM 1023 C CA ALA 136 . . A 1 3.352 82.583 45.765 1.00 22.99 ? CA ALA 136 A 1 ATOM 1024 C C ALA 136 . . A 1 3.797 83.909 45.190 1.00 26.43 ? C ALA 136 A 1 ATOM 1025 O O ALA 136 . . A 1 4.072 84.061 44.008 1.00 31.51 ? O ALA 136 A 1 ATOM 1026 C CB ALA 136 . . A 1 1.822 82.620 45.886 1.00 24.06 ? CB ALA 136 A 1 ATOM 1027 N N TYR 137 . . A 1 3.864 84.891 46.075 1.00 25.08 ? N TYR 137 A 1 ATOM 1028 C CA TYR 137 . . A 1 4.259 86.228 45.667 1.00 21.07 ? CA TYR 137 A 1 ATOM 1029 C C TYR 137 . . A 1 5.752 86.352 45.390 1.00 19.78 ? C TYR 137 A 1 ATOM 1030 O O TYR 137 . . A 1 6.186 86.678 44.302 1.00 22.62 ? O TYR 137 A 1 ATOM 1031 C CB TYR 137 . . A 1 3.776 87.176 46.780 1.00 21.86 ? CB TYR 137 A 1 ATOM 1032 C CG TYR 137 . . A 1 4.207 88.596 46.587 1.00 25.22 ? CG TYR 137 A 1 ATOM 1033 C CD1 TYR 137 . . A 1 5.469 89.006 47.056 1.00 26.11 ? CD1 TYR 137 A 1 ATOM 1034 C CD2 TYR 137 . . A 1 3.390 89.502 45.897 1.00 27.33 ? CD2 TYR 137 A 1 ATOM 1035 C CE1 TYR 137 . . A 1 5.934 90.303 46.813 1.00 26.02 ? CE1 TYR 137 A 1 ATOM 1036 C CE2 TYR 137 . . A 1 3.861 90.803 45.650 1.00 29.82 ? CE2 TYR 137 A 1 ATOM 1037 C CZ TYR 137 . . A 1 5.131 91.205 46.099 1.00 27.3 ? CZ TYR 137 A 1 ATOM 1038 O OH TYR 137 . . A 1 5.590 92.473 45.816 1.00 30.83 ? OH TYR 137 A 1 ATOM 1039 N N THR 138 . . A 1 6.561 86.075 46.389 1.00 20.97 ? N THR 138 A 1 ATOM 1040 C CA THR 138 . . A 1 7.994 86.219 46.226 1.00 20.55 ? CA THR 138 A 1 ATOM 1041 C C THR 138 . . A 1 8.594 85.388 45.105 1.00 19.98 ? C THR 138 A 1 ATOM 1042 O O THR 138 . . A 1 9.536 85.824 44.465 1.00 22.83 ? O THR 138 A 1 ATOM 1043 C CB THR 138 . . A 1 8.658 85.913 47.603 1.00 23.61 ? CB THR 138 A 1 ATOM 1044 O OG1 THR 138 . . A 1 8.013 86.675 48.628 1.00 26.1 ? OG1 THR 138 A 1 ATOM 1045 C CG2 THR 138 . . A 1 10.153 86.255 47.751 1.00 24.64 ? CG2 THR 138 A 1 ATOM 1046 N N GLU 139 . . A 1 8.076 84.177 44.875 1.00 20.94 ? N GLU 139 A 1 ATOM 1047 C CA GLU 139 . . A 1 8.660 83.342 43.822 1.00 20.56 ? CA GLU 139 A 1 ATOM 1048 C C GLU 139 . . A 1 7.784 83.199 42.580 1.00 24.47 ? C GLU 139 A 1 ATOM 1049 O O GLU 139 . . A 1 8.175 82.603 41.583 1.00 25.05 ? O GLU 139 A 1 ATOM 1050 C CB GLU 139 . . A 1 9.037 81.968 44.390 1.00 14.12 ? CB GLU 139 A 1 ATOM 1051 C CG GLU 139 . . A 1 10.209 82.052 45.386 1.00 17.03 ? CG GLU 139 A 1 ATOM 1052 C CD GLU 139 . . A 1 11.524 82.428 44.705 1.00 24.78 ? CD GLU 139 A 1 ATOM 1053 O OE1 GLU 139 . . A 1 11.720 82.081 43.540 1.00 26.19 ? OE1 GLU 139 A 1 ATOM 1054 O OE2 GLU 139 . . A 1 12.362 83.065 45.341 1.00 27.39 ? OE2 GLU 139 A 1 ATOM 1055 N N GLU 140 . . A 1 6.575 83.751 42.655 1.00 25.5 ? N GLU 140 A 1 ATOM 1056 C CA GLU 140 . . A 1 5.678 83.684 41.516 1.00 25.77 ? CA GLU 140 A 1 ATOM 1057 C C GLU 140 . . A 1 5.417 82.271 41.083 1.00 23.21 ? C GLU 140 A 1 ATOM 1058 O O GLU 140 . . A 1 5.790 81.845 40.001 1.00 24.2 ? O GLU 140 A 1 ATOM 1059 C CB GLU 140 . . A 1 6.182 84.550 40.358 1.00 31.13 ? CB GLU 140 A 1 ATOM 1060 C CG GLU 140 . . A 1 6.341 86.013 40.826 1.00 42.92 ? CG GLU 140 A 1 ATOM 1061 C CD GLU 140 . . A 1 7.014 86.896 39.795 1.00 46.01 ? CD GLU 140 A 1 ATOM 1062 O OE1 GLU 140 . . A 1 8.247 86.987 39.816 1.00 48.31 ? OE1 GLU 140 A 1 ATOM 1063 O OE2 GLU 140 . . A 1 6.300 87.494 38.988 1.00 48.93 ? OE2 GLU 140 A 1 ATOM 1064 N N VAL 141 . . A 1 4.758 81.551 41.978 1.00 19.1 ? N VAL 141 A 1 ATOM 1065 C CA VAL 141 . . A 1 4.408 80.193 41.681 1.00 16.2 ? CA VAL 141 A 1 ATOM 1066 C C VAL 141 . . A 1 2.971 80.098 42.117 1.00 17.91 ? C VAL 141 A 1 ATOM 1067 O O VAL 141 . . A 1 2.477 80.967 42.828 1.00 19.3 ? O VAL 141 A 1 ATOM 1068 C CB VAL 141 . . A 1 5.310 79.223 42.464 1.00 13.59 ? CB VAL 141 A 1 ATOM 1069 C CG1 VAL 141 . . A 1 6.789 79.545 42.267 1.00 14.93 ? CG1 VAL 141 A 1 ATOM 1070 C CG2 VAL 141 . . A 1 5.016 79.148 43.974 1.00 15.84 ? CG2 VAL 141 A 1 ATOM 1071 N N VAL 142 . . A 1 2.297 79.049 41.667 1.00 19.99 ? N VAL 142 A 1 ATOM 1072 C CA VAL 142 . . A 1 0.929 78.836 42.099 1.00 21.84 ? CA VAL 142 A 1 ATOM 1073 C C VAL 142 . . A 1 1.158 77.865 43.278 1.00 25.41 ? C VAL 142 A 1 ATOM 1074 O O VAL 142 . . A 1 1.933 76.905 43.156 1.00 28.57 ? O VAL 142 A 1 ATOM 1075 C CB VAL 142 . . A 1 0.102 78.239 40.935 1.00 16.98 ? CB VAL 142 A 1 ATOM 1076 C CG1 VAL 142 . . A 1 -1.294 77.780 41.354 1.00 13.15 ? CG1 VAL 142 A 1 ATOM 1077 C CG2 VAL 142 . . A 1 -0.015 79.247 39.779 1.00 14.31 ? CG2 VAL 142 A 1 ATOM 1078 N N LEU 143 . . A 1 0.506 78.116 44.421 1.00 20.39 ? N LEU 143 A 1 ATOM 1079 C CA LEU 143 . . A 1 0.739 77.203 45.521 1.00 16.77 ? CA LEU 143 A 1 ATOM 1080 C C LEU 143 . . A 1 -0.568 76.675 45.998 1.00 14.76 ? C LEU 143 A 1 ATOM 1081 O O LEU 143 . . A 1 -1.495 77.470 46.130 1.00 16.15 ? O LEU 143 A 1 ATOM 1082 C CB LEU 143 . . A 1 1.421 77.980 46.647 1.00 18.86 ? CB LEU 143 A 1 ATOM 1083 C CG LEU 143 . . A 1 2.033 77.054 47.721 1.00 21.71 ? CG LEU 143 A 1 ATOM 1084 C CD1 LEU 143 . . A 1 3.315 77.673 48.226 1.00 23.56 ? CD1 LEU 143 A 1 ATOM 1085 C CD2 LEU 143 . . A 1 1.098 76.749 48.911 1.00 25.64 ? CD2 LEU 143 A 1 ATOM 1086 N N VAL 144 . . A 1 -0.655 75.366 46.252 1.00 10.75 ? N VAL 144 A 1 ATOM 1087 C CA VAL 144 . . A 1 -1.919 74.860 46.755 1.00 14.28 ? CA VAL 144 A 1 ATOM 1088 C C VAL 144 . . A 1 -1.633 74.090 48.043 1.00 17.51 ? C VAL 144 A 1 ATOM 1089 O O VAL 144 . . A 1 -0.498 73.691 48.307 1.00 17.97 ? O VAL 144 A 1 ATOM 1090 C CB VAL 144 . . A 1 -2.686 74.015 45.688 1.00 13.8 ? CB VAL 144 A 1 ATOM 1091 C CG1 VAL 144 . . A 1 -2.732 74.691 44.318 1.00 12.2 ? CG1 VAL 144 A 1 ATOM 1092 C CG2 VAL 144 . . A 1 -2.147 72.612 45.491 1.00 12.87 ? CG2 VAL 144 A 1 ATOM 1093 N N SER 145 . . A 1 -2.688 73.863 48.838 1.00 18.01 ? N SER 145 A 1 ATOM 1094 C CA SER 145 . . A 1 -2.565 73.094 50.077 1.00 16.75 ? CA SER 145 A 1 ATOM 1095 C C SER 145 . . A 1 -3.721 72.102 50.093 1.00 18.35 ? C SER 145 A 1 ATOM 1096 O O SER 145 . . A 1 -4.841 72.534 49.830 1.00 21.33 ? O SER 145 A 1 ATOM 1097 C CB SER 145 . . A 1 -2.752 73.997 51.294 1.00 14.17 ? CB SER 145 A 1 ATOM 1098 O OG SER 145 . . A 1 -1.903 75.113 51.205 1.00 15.89 ? OG SER 145 A 1 ATOM 1099 N N LEU 146 . . A 1 -3.436 70.823 50.382 1.00 16.79 ? N LEU 146 A 1 ATOM 1100 C CA LEU 146 . . A 1 -4.478 69.793 50.431 1.00 18.68 ? CA LEU 146 A 1 ATOM 1101 C C LEU 146 . . A 1 -5.026 69.673 51.849 1.00 20.48 ? C LEU 146 A 1 ATOM 1102 O O LEU 146 . . A 1 -4.548 70.291 52.790 1.00 21.78 ? O LEU 146 A 1 ATOM 1103 C CB LEU 146 . . A 1 -3.892 68.376 50.129 1.00 16.79 ? CB LEU 146 A 1 ATOM 1104 C CG LEU 146 . . A 1 -2.875 68.317 48.994 1.00 14.27 ? CG LEU 146 A 1 ATOM 1105 C CD1 LEU 146 . . A 1 -2.457 66.882 48.684 1.00 13.59 ? CD1 LEU 146 A 1 ATOM 1106 C CD2 LEU 146 . . A 1 -3.470 68.973 47.764 1.00 19.32 ? CD2 LEU 146 A 1 ATOM 1107 N N SER 147 . . A 1 -6.012 68.801 51.976 1.00 19.32 ? N SER 147 A 1 ATOM 1108 C CA SER 147 . . A 1 -6.625 68.454 53.232 1.00 18.72 ? CA SER 147 A 1 ATOM 1109 C C SER 147 . . A 1 -6.769 66.967 53.082 1.00 19.4 ? C SER 147 A 1 ATOM 1110 O O SER 147 . . A 1 -6.957 66.501 51.965 1.00 22.27 ? O SER 147 A 1 ATOM 1111 C CB SER 147 . . A 1 -8.036 69.035 53.378 1.00 20.89 ? CB SER 147 A 1 ATOM 1112 O OG SER 147 . . A 1 -7.956 70.444 53.544 1.00 37.06 ? OG SER 147 A 1 ATOM 1113 N N TYR 148 . . A 1 -6.666 66.195 54.149 1.00 17.63 ? N TYR 148 A 1 ATOM 1114 C CA TYR 148 . . A 1 -6.852 64.775 54.008 1.00 13.26 ? CA TYR 148 A 1 ATOM 1115 C C TYR 148 . . A 1 -7.206 64.252 55.354 1.00 11.54 ? C TYR 148 A 1 ATOM 1116 O O TYR 148 . . A 1 -6.831 64.780 56.380 1.00 13.23 ? O TYR 148 A 1 ATOM 1117 C CB TYR 148 . . A 1 -5.637 64.082 53.421 1.00 14.4 ? CB TYR 148 A 1 ATOM 1118 C CG TYR 148 . . A 1 -4.381 64.141 54.265 1.00 9.41 ? CG TYR 148 A 1 ATOM 1119 C CD1 TYR 148 . . A 1 -3.487 65.221 54.133 1.00 10.32 ? CD1 TYR 148 A 1 ATOM 1120 C CD2 TYR 148 . . A 1 -4.081 63.096 55.175 1.00 10.52 ? CD2 TYR 148 A 1 ATOM 1121 C CE1 TYR 148 . . A 1 -2.315 65.264 54.877 1.00 12.35 ? CE1 TYR 148 A 1 ATOM 1122 C CE2 TYR 148 . . A 1 -2.915 63.128 55.942 1.00 7.28 ? CE2 TYR 148 A 1 ATOM 1123 C CZ TYR 148 . . A 1 -2.053 64.227 55.784 1.00 8.13 ? CZ TYR 148 A 1 ATOM 1124 O OH TYR 148 . . A 1 -0.947 64.277 56.571 1.00 10.17 ? OH TYR 148 A 1 ATOM 1125 N N ARG 149 . . A 1 -7.992 63.207 55.347 1.00 8.06 ? N ARG 149 A 1 ATOM 1126 C CA ARG 149 . . A 1 -8.396 62.667 56.614 1.00 7.55 ? CA ARG 149 A 1 ATOM 1127 C C ARG 149 . . A 1 -7.230 62.040 57.315 1.00 10.66 ? C ARG 149 A 1 ATOM 1128 O O ARG 149 . . A 1 -6.502 61.285 56.693 1.00 15.64 ? O ARG 149 A 1 ATOM 1129 C CB ARG 149 . . A 1 -9.464 61.634 56.327 1.00 2.81 ? CB ARG 149 A 1 ATOM 1130 C CG ARG 149 . . A 1 -10.742 62.352 55.885 1.00 4.63 ? CG ARG 149 A 1 ATOM 1131 C CD ARG 149 . . A 1 -11.813 61.344 55.529 1.00 7.73 ? CD ARG 149 A 1 ATOM 1132 N NE ARG 149 . . A 1 -11.515 60.858 54.207 1.00 6.6 ? NE ARG 149 A 1 ATOM 1133 C CZ ARG 149 . . A 1 -12.149 59.825 53.671 1.00 8.52 ? CZ ARG 149 A 1 ATOM 1134 N NH1 ARG 149 . . A 1 -12.956 59.041 54.382 1.00 5.14 ? NH1 ARG 149 A 1 ATOM 1135 N NH2 ARG 149 . . A 1 -11.952 59.587 52.384 1.00 12.44 ? NH2 ARG 149 A 1 ATOM 1136 N N VAL 150 . . A 1 -7.116 62.352 58.605 1.00 10.93 ? N VAL 150 A 1 ATOM 1137 C CA VAL 150 . . A 1 -6.094 61.871 59.496 1.00 9.4 ? CA VAL 150 A 1 ATOM 1138 C C VAL 150 . . A 1 -6.789 60.995 60.528 1.00 11.21 ? C VAL 150 A 1 ATOM 1139 O O VAL 150 . . A 1 -8.006 60.908 60.612 1.00 10.42 ? O VAL 150 A 1 ATOM 1140 C CB VAL 150 . . A 1 -5.471 63.106 60.162 1.00 5.14 ? CB VAL 150 A 1 ATOM 1141 C CG1 VAL 150 . . A 1 -4.638 63.903 59.153 1.00 8.3 ? CG1 VAL 150 A 1 ATOM 1142 C CG2 VAL 150 . . A 1 -6.524 64.009 60.828 1.00 2 ? CG2 VAL 150 A 1 ATOM 1143 N N GLY 151 . . A 1 -6.004 60.306 61.333 1.00 8.74 ? N GLY 151 A 1 ATOM 1144 C CA GLY 151 . . A 1 -6.612 59.499 62.367 1.00 13.27 ? CA GLY 151 A 1 ATOM 1145 C C GLY 151 . . A 1 -7.414 58.318 61.874 1.00 13.43 ? C GLY 151 A 1 ATOM 1146 O O GLY 151 . . A 1 -7.234 57.777 60.799 1.00 18.94 ? O GLY 151 A 1 ATOM 1147 N N ALA 152 . . A 1 -8.338 57.913 62.734 1.00 15.81 ? N ALA 152 A 1 ATOM 1148 C CA ALA 152 . . A 1 -9.201 56.786 62.448 1.00 15.08 ? CA ALA 152 A 1 ATOM 1149 C C ALA 152 . . A 1 -9.902 56.996 61.142 1.00 16.48 ? C ALA 152 A 1 ATOM 1150 O O ALA 152 . . A 1 -9.926 56.157 60.255 1.00 19.77 ? O ALA 152 A 1 ATOM 1151 C CB ALA 152 . . A 1 -10.277 56.644 63.557 1.00 16.38 ? CB ALA 152 A 1 ATOM 1152 N N PHE 153 . . A 1 -10.456 58.201 61.068 1.00 16.47 ? N PHE 153 A 1 ATOM 1153 C CA PHE 153 . . A 1 -11.234 58.661 59.929 1.00 17.52 ? CA PHE 153 A 1 ATOM 1154 C C PHE 153 . . A 1 -10.564 58.546 58.590 1.00 19.1 ? C PHE 153 A 1 ATOM 1155 O O PHE 153 . . A 1 -11.256 58.502 57.578 1.00 22.12 ? O PHE 153 A 1 ATOM 1156 C CB PHE 153 . . A 1 -11.598 60.141 60.079 1.00 17.58 ? CB PHE 153 A 1 ATOM 1157 C CG PHE 153 . . A 1 -12.250 60.434 61.396 1.00 18.29 ? CG PHE 153 A 1 ATOM 1158 C CD1 PHE 153 . . A 1 -13.592 60.077 61.604 1.00 17.81 ? CD1 PHE 153 A 1 ATOM 1159 C CD2 PHE 153 . . A 1 -11.517 61.048 62.428 1.00 19.79 ? CD2 PHE 153 A 1 ATOM 1160 C CE1 PHE 153 . . A 1 -14.192 60.328 62.843 1.00 19.64 ? CE1 PHE 153 A 1 ATOM 1161 C CE2 PHE 153 . . A 1 -12.119 61.298 63.664 1.00 14.71 ? CE2 PHE 153 A 1 ATOM 1162 C CZ PHE 153 . . A 1 -13.454 60.935 63.873 1.00 16.31 ? CZ PHE 153 A 1 ATOM 1163 N N GLY 154 . . A 1 -9.223 58.559 58.589 1.00 17.08 ? N GLY 154 A 1 ATOM 1164 C CA GLY 154 . . A 1 -8.510 58.461 57.335 1.00 13.2 ? CA GLY 154 A 1 ATOM 1165 C C GLY 154 . . A 1 -7.645 57.226 57.227 1.00 16.76 ? C GLY 154 A 1 ATOM 1166 O O GLY 154 . . A 1 -7.200 56.899 56.126 1.00 21.42 ? O GLY 154 A 1 ATOM 1167 N N PHE 155 . . A 1 -7.410 56.495 58.332 1.00 10.13 ? N PHE 155 A 1 ATOM 1168 C CA PHE 155 . . A 1 -6.518 55.357 58.190 1.00 4.35 ? CA PHE 155 A 1 ATOM 1169 C C PHE 155 . . A 1 -6.946 54.070 58.856 1.00 6.32 ? C PHE 155 A 1 ATOM 1170 O O PHE 155 . . A 1 -6.132 53.154 59.010 1.00 5.8 ? O PHE 155 A 1 ATOM 1171 C CB PHE 155 . . A 1 -5.110 55.781 58.600 1.00 2.53 ? CB PHE 155 A 1 ATOM 1172 C CG PHE 155 . . A 1 -4.545 56.853 57.682 1.00 7.11 ? CG PHE 155 A 1 ATOM 1173 C CD1 PHE 155 . . A 1 -4.762 58.218 57.957 1.00 7.24 ? CD1 PHE 155 A 1 ATOM 1174 C CD2 PHE 155 . . A 1 -3.771 56.499 56.553 1.00 8.43 ? CD2 PHE 155 A 1 ATOM 1175 C CE1 PHE 155 . . A 1 -4.200 59.206 57.133 1.00 6.69 ? CE1 PHE 155 A 1 ATOM 1176 C CE2 PHE 155 . . A 1 -3.213 57.491 55.732 1.00 5.43 ? CE2 PHE 155 A 1 ATOM 1177 C CZ PHE 155 . . A 1 -3.423 58.846 56.027 1.00 3.73 ? CZ PHE 155 A 1 ATOM 1178 N N LEU 156 . . A 1 -8.224 53.988 59.250 1.00 5.3 ? N LEU 156 A 1 ATOM 1179 C CA LEU 156 . . A 1 -8.702 52.738 59.857 1.00 8.53 ? CA LEU 156 A 1 ATOM 1180 C C LEU 156 . . A 1 -8.566 51.683 58.777 1.00 8.36 ? C LEU 156 A 1 ATOM 1181 O O LEU 156 . . A 1 -8.850 51.994 57.634 1.00 10.64 ? O LEU 156 A 1 ATOM 1182 C CB LEU 156 . . A 1 -10.174 52.893 60.269 1.00 11.58 ? CB LEU 156 A 1 ATOM 1183 C CG LEU 156 . . A 1 -10.789 51.648 60.921 1.00 9.96 ? CG LEU 156 A 1 ATOM 1184 C CD1 LEU 156 . . A 1 -10.048 51.273 62.201 1.00 13.48 ? CD1 LEU 156 A 1 ATOM 1185 C CD2 LEU 156 . . A 1 -12.269 51.889 61.218 1.00 11.63 ? CD2 LEU 156 A 1 ATOM 1186 N N ALA 157 . . A 1 -8.180 50.451 59.089 1.00 8.96 ? N ALA 157 A 1 ATOM 1187 C CA ALA 157 . . A 1 -8.007 49.543 57.969 1.00 8.75 ? CA ALA 157 A 1 ATOM 1188 C C ALA 157 . . A 1 -8.408 48.094 58.168 1.00 12.3 ? C ALA 157 A 1 ATOM 1189 O O ALA 157 . . A 1 -7.582 47.229 58.464 1.00 8.91 ? O ALA 157 A 1 ATOM 1190 C CB ALA 157 . . A 1 -6.513 49.552 57.612 1.00 8.11 ? CB ALA 157 A 1 ATOM 1191 N N LEU 158 . . A 1 -9.694 47.818 57.925 1.00 15.41 ? N LEU 158 A 1 ATOM 1192 C CA LEU 158 . . A 1 -10.188 46.440 58.014 1.00 18.08 ? CA LEU 158 A 1 ATOM 1193 C C LEU 158 . . A 1 -10.000 45.902 56.602 1.00 18.96 ? C LEU 158 A 1 ATOM 1194 O O LEU 158 . . A 1 -10.913 45.777 55.804 1.00 19.4 ? O LEU 158 A 1 ATOM 1195 C CB LEU 158 . . A 1 -11.651 46.445 58.445 1.00 16.34 ? CB LEU 158 A 1 ATOM 1196 C CG LEU 158 . . A 1 -11.791 46.932 59.889 1.00 16.07 ? CG LEU 158 A 1 ATOM 1197 C CD1 LEU 158 . . A 1 -13.179 47.487 60.148 1.00 16.62 ? CD1 LEU 158 A 1 ATOM 1198 C CD2 LEU 158 . . A 1 -11.417 45.835 60.895 1.00 16.5 ? CD2 LEU 158 A 1 ATOM 1199 N N HIS 159 . . A 1 -8.738 45.603 56.329 1.00 22.98 ? N HIS 159 A 1 ATOM 1200 C CA HIS 159 . . A 1 -8.257 45.148 55.040 1.00 30.84 ? CA HIS 159 A 1 ATOM 1201 C C HIS 159 . . A 1 -9.211 44.578 54.011 1.00 34.01 ? C HIS 159 A 1 ATOM 1202 O O HIS 159 . . A 1 -9.410 45.223 52.986 1.00 40.62 ? O HIS 159 A 1 ATOM 1203 C CB HIS 159 . . A 1 -6.949 44.348 55.106 1.00 38.7 ? CB HIS 159 A 1 ATOM 1204 C CG HIS 159 . . A 1 -6.384 44.161 53.698 1.00 45.22 ? CG HIS 159 A 1 ATOM 1205 N ND1 HIS 159 . . A 1 -6.542 45.038 52.670 1.00 47.49 ? ND1 HIS 159 A 1 ATOM 1206 C CD2 HIS 159 . . A 1 -5.646 43.062 53.201 1.00 48.81 ? CD2 HIS 159 A 1 ATOM 1207 C CE1 HIS 159 . . A 1 -5.920 44.506 51.599 1.00 48.99 ? CE1 HIS 159 A 1 ATOM 1208 N NE2 HIS 159 . . A 1 -5.375 43.317 51.906 1.00 48.28 ? NE2 HIS 159 A 1 ATOM 1209 N N GLY 160 . . A 1 -9.753 43.384 54.212 1.00 32.34 ? N GLY 160 A 1 ATOM 1210 C CA GLY 160 . . A 1 -10.620 42.905 53.139 1.00 30.82 ? CA GLY 160 A 1 ATOM 1211 C C GLY 160 . . A 1 -11.985 43.554 53.111 1.00 33.28 ? C GLY 160 A 1 ATOM 1212 O O GLY 160 . . A 1 -12.973 42.851 52.919 1.00 37.69 ? O GLY 160 A 1 ATOM 1213 N N SER 161 . . A 1 -12.084 44.860 53.310 1.00 32.25 ? N SER 161 A 1 ATOM 1214 C CA SER 161 . . A 1 -13.387 45.468 53.317 1.00 33.51 ? CA SER 161 A 1 ATOM 1215 C C SER 161 . . A 1 -13.352 46.684 52.425 1.00 34.9 ? C SER 161 A 1 ATOM 1216 O O SER 161 . . A 1 -12.417 47.471 52.363 1.00 39.21 ? O SER 161 A 1 ATOM 1217 C CB SER 161 . . A 1 -13.697 45.914 54.752 1.00 31.18 ? CB SER 161 A 1 ATOM 1218 O OG SER 161 . . A 1 -15.002 46.512 54.807 1.00 36.26 ? OG SER 161 A 1 ATOM 1219 N N GLN 162 . . A 1 -14.531 46.811 51.795 1.00 35.8 ? N GLN 162 A 1 ATOM 1220 C CA GLN 162 . . A 1 -14.720 47.953 50.900 1.00 36.93 ? CA GLN 162 A 1 ATOM 1221 C C GLN 162 . . A 1 -15.178 49.161 51.716 1.00 34.72 ? C GLN 162 A 1 ATOM 1222 O O GLN 162 . . A 1 -15.019 50.319 51.367 1.00 36.56 ? O GLN 162 A 1 ATOM 1223 C CB GLN 162 . . A 1 -15.836 47.628 49.860 1.00 39.31 ? CB GLN 162 A 1 ATOM 1224 C CG GLN 162 . . A 1 -15.532 46.469 48.834 1.00 41.84 ? CG GLN 162 A 1 ATOM 1225 N N GLU 163 . . A 1 -15.808 48.818 52.853 1.00 31.51 ? N GLU 163 A 1 ATOM 1226 C CA GLU 163 . . A 1 -16.312 49.886 53.716 1.00 26.96 ? CA GLU 163 A 1 ATOM 1227 C C GLU 163 . . A 1 -15.213 50.641 54.439 1.00 23.35 ? C GLU 163 A 1 ATOM 1228 O O GLU 163 . . A 1 -15.340 51.820 54.704 1.00 26.46 ? O GLU 163 A 1 ATOM 1229 C CB GLU 163 . . A 1 -17.382 49.341 54.675 1.00 29.38 ? CB GLU 163 A 1 ATOM 1230 C CG GLU 163 . . A 1 -18.573 48.666 53.964 1.00 23.59 ? CG GLU 163 A 1 ATOM 1231 C CD GLU 163 . . A 1 -19.228 49.607 52.977 1.00 23.58 ? CD GLU 163 A 1 ATOM 1232 N N ALA 164 . . A 1 -14.150 49.927 54.793 1.00 16.59 ? N ALA 164 A 1 ATOM 1233 C CA ALA 164 . . A 1 -13.012 50.549 55.458 1.00 15.06 ? CA ALA 164 A 1 ATOM 1234 C C ALA 164 . . A 1 -11.768 49.786 54.980 1.00 16.71 ? C ALA 164 A 1 ATOM 1235 O O ALA 164 . . A 1 -11.191 48.965 55.698 1.00 20.04 ? O ALA 164 A 1 ATOM 1236 C CB ALA 164 . . A 1 -13.102 50.473 56.993 1.00 9.11 ? CB ALA 164 A 1 ATOM 1237 N N PRO 165 . . A 1 -11.363 50.053 53.733 1.00 14.97 ? N PRO 165 A 1 ATOM 1238 C CA PRO 165 . . A 1 -10.059 49.592 53.279 1.00 13.44 ? CA PRO 165 A 1 ATOM 1239 C C PRO 165 . . A 1 -9.125 50.605 53.898 1.00 16.94 ? C PRO 165 A 1 ATOM 1240 O O PRO 165 . . A 1 -9.521 51.684 54.341 1.00 23.84 ? O PRO 165 A 1 ATOM 1241 C CB PRO 165 . . A 1 -10.132 49.788 51.767 1.00 14.41 ? CB PRO 165 A 1 ATOM 1242 C CG PRO 165 . . A 1 -11.148 50.929 51.544 1.00 13.25 ? CG PRO 165 A 1 ATOM 1243 C CD PRO 165 . . A 1 -12.055 50.921 52.779 1.00 11.35 ? CD PRO 165 A 1 ATOM 1244 N N GLY 166 . . A 1 -7.847 50.290 53.930 1.00 14.46 ? N GLY 166 A 1 ATOM 1245 C CA GLY 166 . . A 1 -7.054 51.348 54.567 1.00 15.06 ? CA GLY 166 A 1 ATOM 1246 C C GLY 166 . . A 1 -6.750 52.485 53.617 1.00 10.6 ? C GLY 166 A 1 ATOM 1247 O O GLY 166 . . A 1 -7.401 52.732 52.616 1.00 14.05 ? O GLY 166 A 1 ATOM 1248 N N ASN 167 . . A 1 -5.690 53.192 53.974 1.00 6.94 ? N ASN 167 A 1 ATOM 1249 C CA ASN 167 . . A 1 -5.128 54.278 53.193 1.00 3.98 ? CA ASN 167 A 1 ATOM 1250 C C ASN 167 . . A 1 -6.064 55.306 52.602 1.00 5.66 ? C ASN 167 A 1 ATOM 1251 O O ASN 167 . . A 1 -5.674 56.072 51.728 1.00 7.4 ? O ASN 167 A 1 ATOM 1252 C CB ASN 167 . . A 1 -4.268 53.663 52.087 1.00 2 ? CB ASN 167 A 1 ATOM 1253 C CG ASN 167 . . A 1 -3.276 52.695 52.707 1.00 8.15 ? CG ASN 167 A 1 ATOM 1254 O OD1 ASN 167 . . A 1 -2.762 52.947 53.782 1.00 16.28 ? OD1 ASN 167 A 1 ATOM 1255 N ND2 ASN 167 . . A 1 -3.023 51.567 52.071 1.00 7.46 ? ND2 ASN 167 A 1 ATOM 1256 N N VAL 168 . . A 1 -7.279 55.390 53.110 1.00 6.08 ? N VAL 168 A 1 ATOM 1257 C CA VAL 168 . . A 1 -8.209 56.344 52.551 1.00 8.29 ? CA VAL 168 A 1 ATOM 1258 C C VAL 168 . . A 1 -7.717 57.784 52.574 1.00 10.31 ? C VAL 168 A 1 ATOM 1259 O O VAL 168 . . A 1 -7.963 58.584 51.681 1.00 17.23 ? O VAL 168 A 1 ATOM 1260 C CB VAL 168 . . A 1 -9.541 56.083 53.259 1.00 9.91 ? CB VAL 168 A 1 ATOM 1261 C CG1 VAL 168 . . A 1 -10.541 57.207 53.160 1.00 7.1 ? CG1 VAL 168 A 1 ATOM 1262 C CG2 VAL 168 . . A 1 -10.166 54.775 52.740 1.00 11.93 ? CG2 VAL 168 A 1 ATOM 1263 N N GLY 169 . . A 1 -6.979 58.137 53.601 1.00 14.57 ? N GLY 169 A 1 ATOM 1264 C CA GLY 169 . . A 1 -6.485 59.514 53.652 1.00 13.64 ? CA GLY 169 A 1 ATOM 1265 C C GLY 169 . . A 1 -5.486 59.788 52.558 1.00 11.8 ? C GLY 169 A 1 ATOM 1266 O O GLY 169 . . A 1 -5.331 60.897 52.058 1.00 12.92 ? O GLY 169 A 1 ATOM 1267 N N LEU 170 . . A 1 -4.818 58.707 52.181 1.00 8 ? N LEU 170 A 1 ATOM 1268 C CA LEU 170 . . A 1 -3.813 58.722 51.151 1.00 8.15 ? CA LEU 170 A 1 ATOM 1269 C C LEU 170 . . A 1 -4.537 58.945 49.820 1.00 10.89 ? C LEU 170 A 1 ATOM 1270 O O LEU 170 . . A 1 -4.164 59.742 48.956 1.00 10.83 ? O LEU 170 A 1 ATOM 1271 C CB LEU 170 . . A 1 -3.015 57.415 51.312 1.00 5.68 ? CB LEU 170 A 1 ATOM 1272 C CG LEU 170 . . A 1 -1.491 57.557 51.374 1.00 3.76 ? CG LEU 170 A 1 ATOM 1273 C CD1 LEU 170 . . A 1 -0.946 58.687 52.256 1.00 4.84 ? CD1 LEU 170 A 1 ATOM 1274 C CD2 LEU 170 . . A 1 -0.888 56.218 51.803 1.00 3.4 ? CD2 LEU 170 A 1 ATOM 1275 N N LEU 171 . . A 1 -5.679 58.255 49.700 1.00 12.59 ? N LEU 171 A 1 ATOM 1276 C CA LEU 171 . . A 1 -6.450 58.469 48.466 1.00 13.94 ? CA LEU 171 A 1 ATOM 1277 C C LEU 171 . . A 1 -6.950 59.916 48.384 1.00 16.31 ? C LEU 171 A 1 ATOM 1278 O O LEU 171 . . A 1 -6.981 60.529 47.327 1.00 22.51 ? O LEU 171 A 1 ATOM 1279 C CB LEU 171 . . A 1 -7.633 57.509 48.325 1.00 6.31 ? CB LEU 171 A 1 ATOM 1280 C CG LEU 171 . . A 1 -7.182 56.046 48.320 1.00 4.35 ? CG LEU 171 A 1 ATOM 1281 C CD1 LEU 171 . . A 1 -8.382 55.107 48.295 1.00 10.78 ? CD1 LEU 171 A 1 ATOM 1282 C CD2 LEU 171 . . A 1 -6.277 55.739 47.141 1.00 7.49 ? CD2 LEU 171 A 1 ATOM 1283 N N ASP 172 . . A 1 -7.333 60.493 49.524 1.00 15.07 ? N ASP 172 A 1 ATOM 1284 C CA ASP 172 . . A 1 -7.785 61.875 49.442 1.00 14.35 ? CA ASP 172 A 1 ATOM 1285 C C ASP 172 . . A 1 -6.727 62.773 48.866 1.00 15.63 ? C ASP 172 A 1 ATOM 1286 O O ASP 172 . . A 1 -7.038 63.722 48.161 1.00 18.63 ? O ASP 172 A 1 ATOM 1287 C CB ASP 172 . . A 1 -8.118 62.497 50.799 1.00 18.99 ? CB ASP 172 A 1 ATOM 1288 C CG ASP 172 . . A 1 -9.113 61.733 51.635 1.00 24.06 ? CG ASP 172 A 1 ATOM 1289 O OD1 ASP 172 . . A 1 -9.846 60.915 51.094 1.00 26.06 ? OD1 ASP 172 A 1 ATOM 1290 O OD2 ASP 172 . . A 1 -9.144 61.963 52.839 1.00 30.47 ? OD2 ASP 172 A 1 ATOM 1291 N N GLN 173 . . A 1 -5.463 62.456 49.191 1.00 15.38 ? N GLN 173 A 1 ATOM 1292 C CA GLN 173 . . A 1 -4.376 63.289 48.687 1.00 13.29 ? CA GLN 173 A 1 ATOM 1293 C C GLN 173 . . A 1 -4.322 63.187 47.198 1.00 13.91 ? C GLN 173 A 1 ATOM 1294 O O GLN 173 . . A 1 -4.220 64.154 46.457 1.00 14.44 ? O GLN 173 A 1 ATOM 1295 C CB GLN 173 . . A 1 -3.008 62.871 49.249 1.00 10.88 ? CB GLN 173 A 1 ATOM 1296 C CG GLN 173 . . A 1 -2.957 62.897 50.779 1.00 12.69 ? CG GLN 173 A 1 ATOM 1297 C CD GLN 173 . . A 1 -1.554 62.665 51.307 1.00 12.03 ? CD GLN 173 A 1 ATOM 1298 O OE1 GLN 173 . . A 1 -0.559 62.832 50.633 1.00 8.8 ? OE1 GLN 173 A 1 ATOM 1299 N NE2 GLN 173 . . A 1 -1.480 62.303 52.567 1.00 17.3 ? NE2 GLN 173 A 1 ATOM 1300 N N ARG 174 . . A 1 -4.424 61.930 46.775 1.00 14.81 ? N ARG 174 A 1 ATOM 1301 C CA ARG 174 . . A 1 -4.386 61.661 45.346 1.00 13.15 ? CA ARG 174 A 1 ATOM 1302 C C ARG 174 . . A 1 -5.470 62.412 44.626 1.00 11.65 ? C ARG 174 A 1 ATOM 1303 O O ARG 174 . . A 1 -5.216 63.072 43.635 1.00 14.76 ? O ARG 174 A 1 ATOM 1304 C CB ARG 174 . . A 1 -4.520 60.167 45.099 1.00 10.52 ? CB ARG 174 A 1 ATOM 1305 C CG ARG 174 . . A 1 -4.373 59.751 43.646 1.00 7.57 ? CG ARG 174 A 1 ATOM 1306 C CD ARG 174 . . A 1 -4.632 58.244 43.505 1.00 15.22 ? CD ARG 174 A 1 ATOM 1307 N NE ARG 174 . . A 1 -3.503 57.506 44.014 1.00 12.35 ? NE ARG 174 A 1 ATOM 1308 C CZ ARG 174 . . A 1 -3.431 56.166 44.057 1.00 16.56 ? CZ ARG 174 A 1 ATOM 1309 N NH1 ARG 174 . . A 1 -4.500 55.388 43.885 1.00 13.82 ? NH1 ARG 174 A 1 ATOM 1310 N NH2 ARG 174 . . A 1 -2.258 55.603 44.296 1.00 15.94 ? NH2 ARG 174 A 1 ATOM 1311 N N MET 175 . . A 1 -6.692 62.313 45.140 1.00 9.23 ? N MET 175 A 1 ATOM 1312 C CA MET 175 . . A 1 -7.790 63.018 44.507 1.00 9.52 ? CA MET 175 A 1 ATOM 1313 C C MET 175 . . A 1 -7.516 64.506 44.372 1.00 11.08 ? C MET 175 A 1 ATOM 1314 O O MET 175 . . A 1 -7.845 65.149 43.384 1.00 14.83 ? O MET 175 A 1 ATOM 1315 C CB MET 175 . . A 1 -9.079 62.809 45.275 1.00 12.36 ? CB MET 175 A 1 ATOM 1316 C CG MET 175 . . A 1 -10.280 63.432 44.559 1.00 17.99 ? CG MET 175 A 1 ATOM 1317 S SD MET 175 . . A 1 -11.671 62.302 44.755 1.00 26.77 ? SD MET 175 A 1 ATOM 1318 C CE MET 175 . . A 1 -11.147 61.180 43.418 1.00 23.6 ? CE MET 175 A 1 ATOM 1319 N N ALA 176 . . A 1 -6.883 65.076 45.383 1.00 13.8 ? N ALA 176 A 1 ATOM 1320 C CA ALA 176 . . A 1 -6.607 66.488 45.224 1.00 12.57 ? CA ALA 176 A 1 ATOM 1321 C C ALA 176 . . A 1 -5.559 66.667 44.156 1.00 11.01 ? C ALA 176 A 1 ATOM 1322 O O ALA 176 . . A 1 -5.618 67.616 43.404 1.00 14.19 ? O ALA 176 A 1 ATOM 1323 C CB ALA 176 . . A 1 -6.152 67.113 46.519 1.00 15.81 ? CB ALA 176 A 1 ATOM 1324 N N LEU 177 . . A 1 -4.603 65.740 44.080 1.00 12.4 ? N LEU 177 A 1 ATOM 1325 C CA LEU 177 . . A 1 -3.565 65.816 43.039 1.00 15.13 ? CA LEU 177 A 1 ATOM 1326 C C LEU 177 . . A 1 -4.202 65.733 41.646 1.00 17.24 ? C LEU 177 A 1 ATOM 1327 O O LEU 177 . . A 1 -3.788 66.347 40.668 1.00 19.47 ? O LEU 177 A 1 ATOM 1328 C CB LEU 177 . . A 1 -2.537 64.662 43.180 1.00 13.77 ? CB LEU 177 A 1 ATOM 1329 C CG LEU 177 . . A 1 -1.163 64.996 43.810 1.00 9.51 ? CG LEU 177 A 1 ATOM 1330 C CD1 LEU 177 . . A 1 -1.056 66.379 44.458 1.00 2.74 ? CD1 LEU 177 A 1 ATOM 1331 C CD2 LEU 177 . . A 1 -0.756 63.887 44.783 1.00 8.15 ? CD2 LEU 177 A 1 ATOM 1332 N N GLN 178 . . A 1 -5.261 64.929 41.573 1.00 17.82 ? N GLN 178 A 1 ATOM 1333 C CA GLN 178 . . A 1 -5.959 64.804 40.312 1.00 14.51 ? CA GLN 178 A 1 ATOM 1334 C C GLN 178 . . A 1 -6.584 66.124 39.954 1.00 13.43 ? C GLN 178 A 1 ATOM 1335 O O GLN 178 . . A 1 -6.358 66.654 38.885 1.00 21.47 ? O GLN 178 A 1 ATOM 1336 C CB GLN 178 . . A 1 -7.046 63.733 40.379 1.00 10.61 ? CB GLN 178 A 1 ATOM 1337 C CG GLN 178 . . A 1 -7.709 63.438 39.027 1.00 18.8 ? CG GLN 178 A 1 ATOM 1338 C CD GLN 178 . . A 1 -6.842 62.486 38.228 1.00 21.16 ? CD GLN 178 A 1 ATOM 1339 O OE1 GLN 178 . . A 1 -6.622 61.349 38.610 1.00 25.52 ? OE1 GLN 178 A 1 ATOM 1340 N NE2 GLN 178 . . A 1 -6.331 62.966 37.106 1.00 22.73 ? NE2 GLN 178 A 1 ATOM 1341 N N TRP 179 . . A 1 -7.383 66.675 40.850 1.00 10.74 ? N TRP 179 A 1 ATOM 1342 C CA TRP 179 . . A 1 -8.034 67.945 40.549 1.00 10.13 ? CA TRP 179 A 1 ATOM 1343 C C TRP 179 . . A 1 -7.021 68.996 40.155 1.00 12 ? C TRP 179 A 1 ATOM 1344 O O TRP 179 . . A 1 -7.252 69.795 39.264 1.00 19.76 ? O TRP 179 A 1 ATOM 1345 C CB TRP 179 . . A 1 -8.838 68.399 41.776 1.00 10.49 ? CB TRP 179 A 1 ATOM 1346 C CG TRP 179 . . A 1 -9.853 69.491 41.510 1.00 6.08 ? CG TRP 179 A 1 ATOM 1347 C CD1 TRP 179 . . A 1 -11.250 69.295 41.381 1.00 9.25 ? CD1 TRP 179 A 1 ATOM 1348 C CD2 TRP 179 . . A 1 -9.633 70.880 41.419 1.00 4.45 ? CD2 TRP 179 A 1 ATOM 1349 N NE1 TRP 179 . . A 1 -11.899 70.487 41.223 1.00 8.77 ? NE1 TRP 179 A 1 ATOM 1350 C CE2 TRP 179 . . A 1 -10.977 71.493 41.236 1.00 2.68 ? CE2 TRP 179 A 1 ATOM 1351 C CE3 TRP 179 . . A 1 -8.500 71.697 41.465 1.00 2 ? CE3 TRP 179 A 1 ATOM 1352 C CZ2 TRP 179 . . A 1 -11.100 72.872 41.112 1.00 2.18 ? CZ2 TRP 179 A 1 ATOM 1353 C CZ3 TRP 179 . . A 1 -8.663 73.088 41.336 1.00 2.57 ? CZ3 TRP 179 A 1 ATOM 1354 C CH2 TRP 179 . . A 1 -9.937 73.663 41.165 1.00 2 ? CH2 TRP 179 A 1 ATOM 1355 N N VAL 180 . . A 1 -5.873 69.006 40.810 1.00 11.87 ? N VAL 180 A 1 ATOM 1356 C CA VAL 180 . . A 1 -4.876 70.004 40.443 1.00 11.64 ? CA VAL 180 A 1 ATOM 1357 C C VAL 180 . . A 1 -4.423 69.780 39.005 1.00 14.32 ? C VAL 180 A 1 ATOM 1358 O O VAL 180 . . A 1 -4.296 70.711 38.218 1.00 14.72 ? O VAL 180 A 1 ATOM 1359 C CB VAL 180 . . A 1 -3.729 69.940 41.459 1.00 5.95 ? CB VAL 180 A 1 ATOM 1360 C CG1 VAL 180 . . A 1 -2.492 70.774 41.089 1.00 7.08 ? CG1 VAL 180 A 1 ATOM 1361 C CG2 VAL 180 . . A 1 -4.286 70.381 42.817 1.00 9.69 ? CG2 VAL 180 A 1 ATOM 1362 N N HIS 181 . . A 1 -4.209 68.510 38.675 1.00 15.12 ? N HIS 181 A 1 ATOM 1363 C CA HIS 181 . . A 1 -3.773 68.124 37.336 1.00 17.44 ? CA HIS 181 A 1 ATOM 1364 C C HIS 181 . . A 1 -4.755 68.548 36.260 1.00 17.59 ? C HIS 181 A 1 ATOM 1365 O O HIS 181 . . A 1 -4.426 69.055 35.200 1.00 21.94 ? O HIS 181 A 1 ATOM 1366 C CB HIS 181 . . A 1 -3.624 66.595 37.336 1.00 19.59 ? CB HIS 181 A 1 ATOM 1367 C CG HIS 181 . . A 1 -3.014 66.035 36.074 1.00 25.78 ? CG HIS 181 A 1 ATOM 1368 N ND1 HIS 181 . . A 1 -3.709 65.319 35.169 1.00 24.3 ? ND1 HIS 181 A 1 ATOM 1369 C CD2 HIS 181 . . A 1 -1.650 66.070 35.680 1.00 30.09 ? CD2 HIS 181 A 1 ATOM 1370 C CE1 HIS 181 . . A 1 -2.819 64.901 34.257 1.00 31.34 ? CE1 HIS 181 A 1 ATOM 1371 N NE2 HIS 181 . . A 1 -1.573 65.342 34.544 1.00 35.14 ? NE2 HIS 181 A 1 ATOM 1372 N N ASP 182 . . A 1 -6.016 68.345 36.586 1.00 16.68 ? N ASP 182 A 1 ATOM 1373 C CA ASP 182 . . A 1 -7.076 68.676 35.656 1.00 17.41 ? CA ASP 182 A 1 ATOM 1374 C C ASP 182 . . A 1 -7.573 70.110 35.729 1.00 19.32 ? C ASP 182 A 1 ATOM 1375 O O ASP 182 . . A 1 -8.522 70.425 35.029 1.00 25.05 ? O ASP 182 A 1 ATOM 1376 C CB ASP 182 . . A 1 -8.311 67.791 35.923 1.00 16.95 ? CB ASP 182 A 1 ATOM 1377 C CG ASP 182 . . A 1 -8.047 66.296 35.756 1.00 24 ? CG ASP 182 A 1 ATOM 1378 O OD1 ASP 182 . . A 1 -7.010 65.927 35.196 1.00 26.34 ? OD1 ASP 182 A 1 ATOM 1379 O OD2 ASP 182 . . A 1 -8.894 65.503 36.173 1.00 23.74 ? OD2 ASP 182 A 1 ATOM 1380 N N ASN 183 . . A 1 -7.035 70.994 36.574 1.00 14.46 ? N ASN 183 A 1 ATOM 1381 C CA ASN 183 . . A 1 -7.651 72.321 36.518 1.00 9.77 ? CA ASN 183 A 1 ATOM 1382 C C ASN 183 . . A 1 -6.696 73.420 36.867 1.00 14.26 ? C ASN 183 A 1 ATOM 1383 O O ASN 183 . . A 1 -7.050 74.589 36.787 1.00 14.61 ? O ASN 183 A 1 ATOM 1384 C CB ASN 183 . . A 1 -8.816 72.502 37.490 1.00 7.86 ? CB ASN 183 A 1 ATOM 1385 C CG ASN 183 . . A 1 -9.939 71.512 37.343 1.00 13.76 ? CG ASN 183 A 1 ATOM 1386 O OD1 ASN 183 . . A 1 -11.011 71.777 36.814 1.00 20.88 ? OD1 ASN 183 A 1 ATOM 1387 N ND2 ASN 183 . . A 1 -9.696 70.337 37.881 1.00 19.16 ? ND2 ASN 183 A 1 ATOM 1388 N N ILE 184 . . A 1 -5.451 73.094 37.220 1.00 15.04 ? N ILE 184 A 1 ATOM 1389 C CA ILE 184 . . A 1 -4.580 74.188 37.591 1.00 15.27 ? CA ILE 184 A 1 ATOM 1390 C C ILE 184 . . A 1 -4.324 75.187 36.459 1.00 20.74 ? C ILE 184 A 1 ATOM 1391 O O ILE 184 . . A 1 -4.015 76.361 36.670 1.00 24.3 ? O ILE 184 A 1 ATOM 1392 C CB ILE 184 . . A 1 -3.371 73.644 38.359 1.00 12.84 ? CB ILE 184 A 1 ATOM 1393 C CG1 ILE 184 . . A 1 -2.721 74.747 39.222 1.00 14.79 ? CG1 ILE 184 A 1 ATOM 1394 C CG2 ILE 184 . . A 1 -2.389 72.882 37.477 1.00 10.86 ? CG2 ILE 184 A 1 ATOM 1395 C CD1 ILE 184 . . A 1 -3.634 75.214 40.373 1.00 14.42 ? CD1 ILE 184 A 1 ATOM 1396 N N GLN 185 . . A 1 -4.498 74.683 35.222 1.00 21.09 ? N GLN 185 A 1 ATOM 1397 C CA GLN 185 . . A 1 -4.327 75.498 34.020 1.00 18.39 ? CA GLN 185 A 1 ATOM 1398 C C GLN 185 . . A 1 -5.223 76.718 34.082 1.00 18.63 ? C GLN 185 A 1 ATOM 1399 O O GLN 185 . . A 1 -4.812 77.806 33.720 1.00 20.92 ? O GLN 185 A 1 ATOM 1400 C CB GLN 185 . . A 1 -4.637 74.678 32.746 1.00 15.12 ? CB GLN 185 A 1 ATOM 1401 C CG GLN 185 . . A 1 -5.989 73.945 32.830 1.00 19.6 ? CG GLN 185 A 1 ATOM 1402 C CD GLN 185 . . A 1 -6.305 73.169 31.586 1.00 19.46 ? CD GLN 185 A 1 ATOM 1403 O OE1 GLN 185 . . A 1 -6.282 71.952 31.557 1.00 24.41 ? OE1 GLN 185 A 1 ATOM 1404 N NE2 GLN 185 . . A 1 -6.625 73.910 30.555 1.00 19.15 ? NE2 GLN 185 A 1 ATOM 1405 N N PHE 186 . . A 1 -6.446 76.544 34.602 1.00 13.62 ? N PHE 186 A 1 ATOM 1406 C CA PHE 186 . . A 1 -7.335 77.705 34.653 1.00 15.96 ? CA PHE 186 A 1 ATOM 1407 C C PHE 186 . . A 1 -6.889 78.759 35.633 1.00 16.69 ? C PHE 186 A 1 ATOM 1408 O O PHE 186 . . A 1 -7.435 79.855 35.684 1.00 18.51 ? O PHE 186 A 1 ATOM 1409 C CB PHE 186 . . A 1 -8.799 77.332 34.931 1.00 18.39 ? CB PHE 186 A 1 ATOM 1410 C CG PHE 186 . . A 1 -9.188 76.212 34.006 1.00 23.7 ? CG PHE 186 A 1 ATOM 1411 C CD1 PHE 186 . . A 1 -9.287 76.437 32.624 1.00 23.43 ? CD1 PHE 186 A 1 ATOM 1412 C CD2 PHE 186 . . A 1 -9.383 74.923 34.514 1.00 26.04 ? CD2 PHE 186 A 1 ATOM 1413 C CE1 PHE 186 . . A 1 -9.560 75.372 31.761 1.00 22.42 ? CE1 PHE 186 A 1 ATOM 1414 C CE2 PHE 186 . . A 1 -9.654 73.861 33.652 1.00 23.14 ? CE2 PHE 186 A 1 ATOM 1415 C CZ PHE 186 . . A 1 -9.738 74.083 32.274 1.00 23.73 ? CZ PHE 186 A 1 ATOM 1416 N N PHE 187 . . A 1 -5.879 78.411 36.429 1.00 15.55 ? N PHE 187 A 1 ATOM 1417 C CA PHE 187 . . A 1 -5.357 79.346 37.407 1.00 14.1 ? CA PHE 187 A 1 ATOM 1418 C C PHE 187 . . A 1 -3.978 79.810 36.991 1.00 13.32 ? C PHE 187 A 1 ATOM 1419 O O PHE 187 . . A 1 -3.339 80.559 37.714 1.00 19.48 ? O PHE 187 A 1 ATOM 1420 C CB PHE 187 . . A 1 -5.288 78.723 38.811 1.00 9.5 ? CB PHE 187 A 1 ATOM 1421 C CG PHE 187 . . A 1 -6.641 78.300 39.334 1.00 4.66 ? CG PHE 187 A 1 ATOM 1422 C CD1 PHE 187 . . A 1 -7.440 79.189 40.061 1.00 6.69 ? CD1 PHE 187 A 1 ATOM 1423 C CD2 PHE 187 . . A 1 -7.114 76.999 39.104 1.00 6.8 ? CD2 PHE 187 A 1 ATOM 1424 C CE1 PHE 187 . . A 1 -8.689 78.783 40.557 1.00 6.63 ? CE1 PHE 187 A 1 ATOM 1425 C CE2 PHE 187 . . A 1 -8.361 76.586 39.595 1.00 5.03 ? CE2 PHE 187 A 1 ATOM 1426 C CZ PHE 187 . . A 1 -9.154 77.480 40.325 1.00 3.61 ? CZ PHE 187 A 1 ATOM 1427 N N GLY 188 . . A 1 -3.499 79.342 35.845 1.00 8.19 ? N GLY 188 A 1 ATOM 1428 C CA GLY 188 . . A 1 -2.186 79.785 35.402 1.00 4.82 ? CA GLY 188 A 1 ATOM 1429 C C GLY 188 . . A 1 -1.104 78.791 35.711 1.00 8.15 ? C GLY 188 A 1 ATOM 1430 O O GLY 188 . . A 1 0.080 79.026 35.509 1.00 9.97 ? O GLY 188 A 1 ATOM 1431 N N GLY 189 . . A 1 -1.481 77.614 36.203 1.00 8.79 ? N GLY 189 A 1 ATOM 1432 C CA GLY 189 . . A 1 -0.411 76.673 36.528 1.00 13.76 ? CA GLY 189 A 1 ATOM 1433 C C GLY 189 . . A 1 -0.188 75.661 35.446 1.00 16.62 ? C GLY 189 A 1 ATOM 1434 O O GLY 189 . . A 1 -1.086 75.289 34.711 1.00 22.62 ? O GLY 189 A 1 ATOM 1435 N N ASP 190 . . A 1 1.039 75.177 35.352 1.00 15.07 ? N ASP 190 A 1 ATOM 1436 C CA ASP 190 . . A 1 1.391 74.193 34.349 1.00 13.98 ? CA ASP 190 A 1 ATOM 1437 C C ASP 190 . . A 1 1.259 72.804 34.955 1.00 12.79 ? C ASP 190 A 1 ATOM 1438 O O ASP 190 . . A 1 2.108 72.434 35.749 1.00 11.02 ? O ASP 190 A 1 ATOM 1439 C CB ASP 190 . . A 1 2.866 74.426 33.998 1.00 15.65 ? CB ASP 190 A 1 ATOM 1440 C CG ASP 190 . . A 1 3.469 73.435 33.006 1.00 23.99 ? CG ASP 190 A 1 ATOM 1441 O OD1 ASP 190 . . A 1 2.841 72.443 32.626 1.00 21.26 ? OD1 ASP 190 A 1 ATOM 1442 O OD2 ASP 190 . . A 1 4.602 73.669 32.608 1.00 34.62 ? OD2 ASP 190 A 1 ATOM 1443 N N PRO 191 . . A 1 0.259 71.998 34.566 1.00 12.68 ? N PRO 191 A 1 ATOM 1444 C CA PRO 191 . . A 1 0.122 70.660 35.150 1.00 16.22 ? CA PRO 191 A 1 ATOM 1445 C C PRO 191 . . A 1 1.292 69.707 34.980 1.00 19 ? C PRO 191 A 1 ATOM 1446 O O PRO 191 . . A 1 1.365 68.673 35.628 1.00 22.85 ? O PRO 191 A 1 ATOM 1447 C CB PRO 191 . . A 1 -1.149 70.073 34.529 1.00 15.2 ? CB PRO 191 A 1 ATOM 1448 C CG PRO 191 . . A 1 -1.519 71.005 33.364 1.00 13.76 ? CG PRO 191 A 1 ATOM 1449 C CD PRO 191 . . A 1 -0.786 72.335 33.612 1.00 11.62 ? CD PRO 191 A 1 ATOM 1450 N N LYS 192 . . A 1 2.204 70.064 34.084 1.00 21.61 ? N LYS 192 A 1 ATOM 1451 C CA LYS 192 . . A 1 3.363 69.217 33.860 1.00 28.35 ? CA LYS 192 A 1 ATOM 1452 C C LYS 192 . . A 1 4.542 69.661 34.684 1.00 27.64 ? C LYS 192 A 1 ATOM 1453 O O LYS 192 . . A 1 5.659 69.192 34.486 1.00 23.51 ? O LYS 192 A 1 ATOM 1454 C CB LYS 192 . . A 1 3.752 69.154 32.373 1.00 35.92 ? CB LYS 192 A 1 ATOM 1455 C CG LYS 192 . . A 1 2.560 68.817 31.450 1.00 47.01 ? CG LYS 192 A 1 ATOM 1456 C CD LYS 192 . . A 1 1.747 67.549 31.847 1.00 52.79 ? CD LYS 192 A 1 ATOM 1457 C CE LYS 192 . . A 1 0.462 67.361 31.003 1.00 57.95 ? CE LYS 192 A 1 ATOM 1458 N NZ LYS 192 . . A 1 -0.422 66.361 31.583 1.00 62 ? NZ LYS 192 A 1 ATOM 1459 N N THR 193 . . A 1 4.303 70.605 35.598 1.00 29.06 ? N THR 193 A 1 ATOM 1460 C CA THR 193 . . A 1 5.398 71.065 36.445 1.00 31.46 ? CA THR 193 A 1 ATOM 1461 C C THR 193 . . A 1 4.927 71.348 37.860 1.00 28.81 ? C THR 193 A 1 ATOM 1462 O O THR 193 . . A 1 5.159 72.434 38.382 1.00 30.32 ? O THR 193 A 1 ATOM 1463 C CB THR 193 . . A 1 6.157 72.253 35.831 1.00 31.79 ? CB THR 193 A 1 ATOM 1464 O OG1 THR 193 . . A 1 6.252 72.054 34.417 1.00 35.69 ? OG1 THR 193 A 1 ATOM 1465 C CG2 THR 193 . . A 1 7.596 72.396 36.364 1.00 33.07 ? CG2 THR 193 A 1 ATOM 1466 N N VAL 194 . . A 1 4.224 70.353 38.450 1.00 27.55 ? N VAL 194 A 1 ATOM 1467 C CA VAL 194 . . A 1 3.775 70.498 39.821 1.00 23.61 ? CA VAL 194 A 1 ATOM 1468 C C VAL 194 . . A 1 4.735 69.675 40.659 1.00 23.2 ? C VAL 194 A 1 ATOM 1469 O O VAL 194 . . A 1 5.070 68.553 40.286 1.00 21.51 ? O VAL 194 A 1 ATOM 1470 C CB VAL 194 . . A 1 2.301 70.058 40.037 1.00 18.62 ? CB VAL 194 A 1 ATOM 1471 C CG1 VAL 194 . . A 1 1.364 70.532 38.913 1.00 23.81 ? CG1 VAL 194 A 1 ATOM 1472 C CG2 VAL 194 . . A 1 2.127 68.549 40.147 1.00 18.56 ? CG2 VAL 194 A 1 ATOM 1473 N N THR 195 . . A 1 5.167 70.242 41.773 1.00 24.74 ? N THR 195 A 1 ATOM 1474 C CA THR 195 . . A 1 6.053 69.596 42.723 1.00 24.42 ? CA THR 195 A 1 ATOM 1475 C C THR 195 . . A 1 5.240 69.404 44.033 1.00 21.5 ? C THR 195 A 1 ATOM 1476 O O THR 195 . . A 1 4.592 70.330 44.517 1.00 23.06 ? O THR 195 A 1 ATOM 1477 C CB THR 195 . . A 1 7.246 70.554 42.929 1.00 25.9 ? CB THR 195 A 1 ATOM 1478 O OG1 THR 195 . . A 1 7.944 70.758 41.698 1.00 26.7 ? OG1 THR 195 A 1 ATOM 1479 C CG2 THR 195 . . A 1 8.274 70.117 43.978 1.00 23.91 ? CG2 THR 195 A 1 ATOM 1480 N N ILE 196 . . A 1 5.234 68.191 44.586 1.00 17.85 ? N ILE 196 A 1 ATOM 1481 C CA ILE 196 . . A 1 4.520 68.008 45.837 1.00 13.44 ? CA ILE 196 A 1 ATOM 1482 C C ILE 196 . . A 1 5.592 68.167 46.934 1.00 17.35 ? C ILE 196 A 1 ATOM 1483 O O ILE 196 . . A 1 6.678 67.597 46.804 1.00 19.81 ? O ILE 196 A 1 ATOM 1484 C CB ILE 196 . . A 1 3.856 66.618 45.882 1.00 4.26 ? CB ILE 196 A 1 ATOM 1485 C CG1 ILE 196 . . A 1 4.785 65.463 45.468 1.00 2 ? CG1 ILE 196 A 1 ATOM 1486 C CG2 ILE 196 . . A 1 2.594 66.612 45.039 1.00 3.52 ? CG2 ILE 196 A 1 ATOM 1487 C CD1 ILE 196 . . A 1 4.190 64.075 45.727 1.00 2 ? CD1 ILE 196 A 1 ATOM 1488 N N PHE 197 . . A 1 5.316 68.960 47.982 1.00 16.41 ? N PHE 197 A 1 ATOM 1489 C CA PHE 197 . . A 1 6.277 69.120 49.077 1.00 15.7 ? CA PHE 197 A 1 ATOM 1490 C C PHE 197 . . A 1 5.505 68.817 50.347 1.00 16.69 ? C PHE 197 A 1 ATOM 1491 O O PHE 197 . . A 1 4.294 68.990 50.354 1.00 20.3 ? O PHE 197 A 1 ATOM 1492 C CB PHE 197 . . A 1 7.093 70.444 49.051 1.00 14.78 ? CB PHE 197 A 1 ATOM 1493 C CG PHE 197 . . A 1 6.459 71.814 49.265 1.00 11.75 ? CG PHE 197 A 1 ATOM 1494 C CD1 PHE 197 . . A 1 5.179 72.144 48.782 1.00 8.99 ? CD1 PHE 197 A 1 ATOM 1495 C CD2 PHE 197 . . A 1 7.204 72.808 49.944 1.00 6.26 ? CD2 PHE 197 A 1 ATOM 1496 C CE1 PHE 197 . . A 1 4.653 73.437 48.985 1.00 9.05 ? CE1 PHE 197 A 1 ATOM 1497 C CE2 PHE 197 . . A 1 6.683 74.095 50.142 1.00 5.01 ? CE2 PHE 197 A 1 ATOM 1498 C CZ PHE 197 . . A 1 5.400 74.412 49.668 1.00 4.37 ? CZ PHE 197 A 1 ATOM 1499 N N GLY 198 . . A 1 6.169 68.335 51.407 1.00 17.51 ? N GLY 198 A 1 ATOM 1500 C CA GLY 198 . . A 1 5.440 68.026 52.652 1.00 14.35 ? CA GLY 198 A 1 ATOM 1501 C C GLY 198 . . A 1 6.441 67.752 53.757 1.00 12.67 ? C GLY 198 A 1 ATOM 1502 O O GLY 198 . . A 1 7.595 67.431 53.481 1.00 7.51 ? O GLY 198 A 1 ATOM 1503 N N GLU 199 . . A 1 6.002 67.858 55.024 1.00 13.87 ? N GLU 199 A 1 ATOM 1504 C CA GLU 199 . . A 1 6.901 67.638 56.174 1.00 11.81 ? CA GLU 199 A 1 ATOM 1505 C C GLU 199 . . A 1 6.361 66.609 57.156 1.00 12.2 ? C GLU 199 A 1 ATOM 1506 O O GLU 199 . . A 1 5.153 66.503 57.326 1.00 13.4 ? O GLU 199 A 1 ATOM 1507 C CB GLU 199 . . A 1 7.090 68.986 56.878 1.00 11 ? CB GLU 199 A 1 ATOM 1508 C CG GLU 199 . . A 1 8.063 69.009 58.069 1.00 16 ? CG GLU 199 A 1 ATOM 1509 C CD GLU 199 . . A 1 7.362 68.769 59.401 1.00 15.2 ? CD GLU 199 A 1 ATOM 1510 O OE1 GLU 199 . . A 1 6.154 68.632 59.412 1.00 17.52 ? OE1 GLU 199 A 1 ATOM 1511 O OE2 GLU 199 . . A 1 8.012 68.711 60.431 1.00 11.72 ? OE2 GLU 199 A 1 ATOM 1512 N N SER 200 . . A 1 7.242 65.857 57.833 1.00 11.87 ? N SER 200 A 1 ATOM 1513 C CA SER 200 . . A 1 6.778 64.855 58.793 1.00 12.54 ? CA SER 200 A 1 ATOM 1514 C C SER 200 . . A 1 5.938 63.860 58.001 1.00 12.69 ? C SER 200 A 1 ATOM 1515 O O SER 200 . . A 1 6.403 63.292 57.025 1.00 15.4 ? O SER 200 A 1 ATOM 1516 C CB SER 200 . . A 1 6.151 65.519 60.050 1.00 13.3 ? CB SER 200 A 1 ATOM 1517 O OG SER 200 . . A 1 5.634 64.653 61.093 1.00 21.59 ? OG SER 200 A 1 ATOM 1518 N N ALA 201 . . A 1 4.675 63.680 58.393 1.00 11.48 ? N ALA 201 A 1 ATOM 1519 C CA ALA 201 . . A 1 3.821 62.741 57.676 1.00 10.52 ? CA ALA 201 A 1 ATOM 1520 C C ALA 201 . . A 1 3.596 63.203 56.250 1.00 13.66 ? C ALA 201 A 1 ATOM 1521 O O ALA 201 . . A 1 3.349 62.402 55.369 1.00 17.28 ? O ALA 201 A 1 ATOM 1522 C CB ALA 201 . . A 1 2.477 62.545 58.374 1.00 10.33 ? CB ALA 201 A 1 ATOM 1523 N N GLY 202 . . A 1 3.704 64.518 56.030 1.00 12.24 ? N GLY 202 A 1 ATOM 1524 C CA GLY 202 . . A 1 3.539 65.025 54.675 1.00 12.84 ? CA GLY 202 A 1 ATOM 1525 C C GLY 202 . . A 1 4.710 64.547 53.834 1.00 14.34 ? C GLY 202 A 1 ATOM 1526 O O GLY 202 . . A 1 4.568 64.000 52.754 1.00 18.23 ? O GLY 202 A 1 ATOM 1527 N N GLY 203 . . A 1 5.918 64.706 54.373 1.00 9.95 ? N GLY 203 A 1 ATOM 1528 C CA GLY 203 . . A 1 7.081 64.248 53.628 1.00 6.16 ? CA GLY 203 A 1 ATOM 1529 C C GLY 203 . . A 1 7.043 62.740 53.414 1.00 3.97 ? C GLY 203 A 1 ATOM 1530 O O GLY 203 . . A 1 7.506 62.188 52.429 1.00 7.91 ? O GLY 203 A 1 ATOM 1531 N N ALA 204 . . A 1 6.469 62.029 54.374 1.00 4.18 ? N ALA 204 A 1 ATOM 1532 C CA ALA 204 . . A 1 6.396 60.587 54.173 1.00 5.94 ? CA ALA 204 A 1 ATOM 1533 C C ALA 204 . . A 1 5.338 60.269 53.101 1.00 6.82 ? C ALA 204 A 1 ATOM 1534 O O ALA 204 . . A 1 5.487 59.338 52.319 1.00 10.15 ? O ALA 204 A 1 ATOM 1535 C CB ALA 204 . . A 1 6.106 59.837 55.485 1.00 4.71 ? CB ALA 204 A 1 ATOM 1536 N N SER 205 . . A 1 4.261 61.055 53.073 1.00 5.33 ? N SER 205 A 1 ATOM 1537 C CA SER 205 . . A 1 3.218 60.858 52.077 1.00 5.86 ? CA SER 205 A 1 ATOM 1538 C C SER 205 . . A 1 3.780 61.076 50.653 1.00 8.2 ? C SER 205 A 1 ATOM 1539 O O SER 205 . . A 1 3.547 60.320 49.715 1.00 8.05 ? O SER 205 A 1 ATOM 1540 C CB SER 205 . . A 1 2.075 61.857 52.346 1.00 7.72 ? CB SER 205 A 1 ATOM 1541 O OG SER 205 . . A 1 1.365 61.451 53.513 1.00 5.9 ? OG SER 205 A 1 ATOM 1542 N N VAL 206 . . A 1 4.566 62.146 50.515 1.00 6.12 ? N VAL 206 A 1 ATOM 1543 C CA VAL 206 . . A 1 5.196 62.469 49.256 1.00 2 ? CA VAL 206 A 1 ATOM 1544 C C VAL 206 . . A 1 5.972 61.252 48.764 1.00 3.78 ? C VAL 206 A 1 ATOM 1545 O O VAL 206 . . A 1 5.787 60.752 47.665 1.00 11.42 ? O VAL 206 A 1 ATOM 1546 C CB VAL 206 . . A 1 6.055 63.713 49.507 1.00 2 ? CB VAL 206 A 1 ATOM 1547 C CG1 VAL 206 . . A 1 7.097 63.956 48.444 1.00 2 ? CG1 VAL 206 A 1 ATOM 1548 C CG2 VAL 206 . . A 1 5.182 64.976 49.697 1.00 2 ? CG2 VAL 206 A 1 ATOM 1549 N N GLY 207 . . A 1 6.842 60.733 49.604 1.00 4.92 ? N GLY 207 A 1 ATOM 1550 C CA GLY 207 . . A 1 7.560 59.553 49.153 1.00 5.92 ? CA GLY 207 A 1 ATOM 1551 C C GLY 207 . . A 1 6.625 58.386 48.855 1.00 8.28 ? C GLY 207 A 1 ATOM 1552 O O GLY 207 . . A 1 6.941 57.511 48.058 1.00 10.84 ? O GLY 207 A 1 ATOM 1553 N N MET 208 . . A 1 5.454 58.370 49.497 1.00 7.2 ? N MET 208 A 1 ATOM 1554 C CA MET 208 . . A 1 4.528 57.283 49.206 1.00 13.02 ? CA MET 208 A 1 ATOM 1555 C C MET 208 . . A 1 3.913 57.475 47.828 1.00 14.81 ? C MET 208 A 1 ATOM 1556 O O MET 208 . . A 1 3.509 56.511 47.199 1.00 18.28 ? O MET 208 A 1 ATOM 1557 C CB MET 208 . . A 1 3.466 57.097 50.302 1.00 12.68 ? CB MET 208 A 1 ATOM 1558 C CG MET 208 . . A 1 4.136 56.577 51.591 1.00 17.91 ? CG MET 208 A 1 ATOM 1559 S SD MET 208 . . A 1 3.052 56.711 53.030 1.00 20.21 ? SD MET 208 A 1 ATOM 1560 C CE MET 208 . . A 1 3.906 55.526 54.098 1.00 20.24 ? CE MET 208 A 1 ATOM 1561 N N HIS 209 . . A 1 3.848 58.718 47.340 1.00 14.66 ? N HIS 209 A 1 ATOM 1562 C CA HIS 209 . . A 1 3.291 58.947 45.996 1.00 11.19 ? CA HIS 209 A 1 ATOM 1563 C C HIS 209 . . A 1 4.358 58.572 44.978 1.00 11.42 ? C HIS 209 A 1 ATOM 1564 O O HIS 209 . . A 1 4.084 58.017 43.928 1.00 14.54 ? O HIS 209 A 1 ATOM 1565 C CB HIS 209 . . A 1 2.747 60.365 45.814 1.00 5.09 ? CB HIS 209 A 1 ATOM 1566 C CG HIS 209 . . A 1 1.485 60.551 46.643 1.00 10.19 ? CG HIS 209 A 1 ATOM 1567 N ND1 HIS 209 . . A 1 1.229 61.615 47.439 1.00 6.95 ? ND1 HIS 209 A 1 ATOM 1568 C CD2 HIS 209 . . A 1 0.350 59.703 46.712 1.00 11.14 ? CD2 HIS 209 A 1 ATOM 1569 C CE1 HIS 209 . . A 1 -0.001 61.438 47.940 1.00 5.74 ? CE1 HIS 209 A 1 ATOM 1570 N NE2 HIS 209 . . A 1 -0.557 60.293 47.518 1.00 9.38 ? NE2 HIS 209 A 1 ATOM 1571 N N ILE 210 . . A 1 5.610 58.860 45.305 1.00 6.53 ? N ILE 210 A 1 ATOM 1572 C CA ILE 210 . . A 1 6.673 58.440 44.411 1.00 3.94 ? CA ILE 210 A 1 ATOM 1573 C C ILE 210 . . A 1 6.668 56.913 44.266 1.00 5.37 ? C ILE 210 A 1 ATOM 1574 O O ILE 210 . . A 1 7.180 56.400 43.284 1.00 6.16 ? O ILE 210 A 1 ATOM 1575 C CB ILE 210 . . A 1 8.032 58.884 45.019 1.00 2 ? CB ILE 210 A 1 ATOM 1576 C CG1 ILE 210 . . A 1 8.188 60.403 44.963 1.00 2 ? CG1 ILE 210 A 1 ATOM 1577 C CG2 ILE 210 . . A 1 9.267 58.176 44.438 1.00 2 ? CG2 ILE 210 A 1 ATOM 1578 C CD1 ILE 210 . . A 1 9.641 60.860 45.130 1.00 2 ? CD1 ILE 210 A 1 ATOM 1579 N N LEU 211 . . A 1 6.136 56.196 45.270 1.00 9.23 ? N LEU 211 A 1 ATOM 1580 C CA LEU 211 . . A 1 6.130 54.723 45.227 1.00 11.06 ? CA LEU 211 A 1 ATOM 1581 C C LEU 211 . . A 1 4.860 54.134 44.636 1.00 10.95 ? C LEU 211 A 1 ATOM 1582 O O LEU 211 . . A 1 4.847 53.175 43.886 1.00 11.23 ? O LEU 211 A 1 ATOM 1583 C CB LEU 211 . . A 1 6.248 54.128 46.660 1.00 12.8 ? CB LEU 211 A 1 ATOM 1584 C CG LEU 211 . . A 1 7.587 54.369 47.402 1.00 13.52 ? CG LEU 211 A 1 ATOM 1585 C CD1 LEU 211 . . A 1 7.445 54.183 48.916 1.00 17.51 ? CD1 LEU 211 A 1 ATOM 1586 C CD2 LEU 211 . . A 1 8.665 53.413 46.916 1.00 12.1 ? CD2 LEU 211 A 1 ATOM 1587 N N SER 212 . . A 1 3.736 54.704 45.013 1.00 14.7 ? N SER 212 A 1 ATOM 1588 C CA SER 212 . . A 1 2.476 54.173 44.523 1.00 14.5 ? CA SER 212 A 1 ATOM 1589 C C SER 212 . . A 1 2.337 54.386 43.025 1.00 21.75 ? C SER 212 A 1 ATOM 1590 O O SER 212 . . A 1 2.259 55.534 42.568 1.00 21.93 ? O SER 212 A 1 ATOM 1591 C CB SER 212 . . A 1 1.355 54.934 45.211 1.00 15.12 ? CB SER 212 A 1 ATOM 1592 O OG SER 212 . . A 1 0.118 54.303 44.978 1.00 13.22 ? OG SER 212 A 1 ATOM 1593 N N PRO 213 . . A 1 2.192 53.264 42.271 1.00 23.23 ? N PRO 213 A 1 ATOM 1594 C CA PRO 213 . . A 1 1.945 53.349 40.829 1.00 21.02 ? CA PRO 213 A 1 ATOM 1595 C C PRO 213 . . A 1 0.849 54.321 40.459 1.00 19.13 ? C PRO 213 A 1 ATOM 1596 O O PRO 213 . . A 1 1.017 55.184 39.612 1.00 27.56 ? O PRO 213 A 1 ATOM 1597 C CB PRO 213 . . A 1 1.602 51.919 40.393 1.00 20.29 ? CB PRO 213 A 1 ATOM 1598 C CG PRO 213 . . A 1 2.090 51.014 41.535 1.00 28 ? CG PRO 213 A 1 ATOM 1599 C CD PRO 213 . . A 1 2.252 51.897 42.783 1.00 25.05 ? CD PRO 213 A 1 ATOM 1600 N N GLY 214 . . A 1 -0.279 54.169 41.142 1.00 14.82 ? N GLY 214 A 1 ATOM 1601 C CA GLY 214 . . A 1 -1.396 55.057 40.855 1.00 11.73 ? CA GLY 214 A 1 ATOM 1602 C C GLY 214 . . A 1 -1.131 56.562 40.981 1.00 16.73 ? C GLY 214 A 1 ATOM 1603 O O GLY 214 . . A 1 -1.838 57.366 40.392 1.00 18.79 ? O GLY 214 A 1 ATOM 1604 N N SER 215 . . A 1 -0.120 56.979 41.746 1.00 17.16 ? N SER 215 A 1 ATOM 1605 C CA SER 215 . . A 1 0.068 58.425 41.839 1.00 16.69 ? CA SER 215 A 1 ATOM 1606 C C SER 215 . . A 1 1.252 58.958 41.067 1.00 16.13 ? C SER 215 A 1 ATOM 1607 O O SER 215 . . A 1 1.328 60.161 40.835 1.00 15.15 ? O SER 215 A 1 ATOM 1608 C CB SER 215 . . A 1 0.333 58.824 43.298 1.00 18.02 ? CB SER 215 A 1 ATOM 1609 O OG SER 215 . . A 1 -0.780 58.428 44.069 1.00 16.1 ? OG SER 215 A 1 ATOM 1610 N N ARG 216 . . A 1 2.166 58.067 40.662 1.00 11.76 ? N ARG 216 A 1 ATOM 1611 C CA ARG 216 . . A 1 3.365 58.553 39.993 1.00 7.47 ? CA ARG 216 A 1 ATOM 1612 C C ARG 216 . . A 1 3.154 59.544 38.901 1.00 12.43 ? C ARG 216 A 1 ATOM 1613 O O ARG 216 . . A 1 4.003 60.381 38.658 1.00 13.54 ? O ARG 216 A 1 ATOM 1614 C CB ARG 216 . . A 1 4.172 57.414 39.365 1.00 3.07 ? CB ARG 216 A 1 ATOM 1615 C CG ARG 216 . . A 1 4.511 56.315 40.358 1.00 4.23 ? CG ARG 216 A 1 ATOM 1616 C CD ARG 216 . . A 1 5.389 55.216 39.790 1.00 3.04 ? CD ARG 216 A 1 ATOM 1617 N NE ARG 216 . . A 1 5.359 54.129 40.725 1.00 5.69 ? NE ARG 216 A 1 ATOM 1618 C CZ ARG 216 . . A 1 5.964 52.959 40.550 1.00 11.34 ? CZ ARG 216 A 1 ATOM 1619 N NH1 ARG 216 . . A 1 6.790 52.725 39.536 1.00 14.95 ? NH1 ARG 216 A 1 ATOM 1620 N NH2 ARG 216 . . A 1 5.701 52.009 41.433 1.00 13.59 ? NH2 ARG 216 A 1 ATOM 1621 N N ASP 217 . . A 1 2.000 59.449 38.236 1.00 15 ? N ASP 217 A 1 ATOM 1622 C CA ASP 217 . . A 1 1.829 60.353 37.105 1.00 19.24 ? CA ASP 217 A 1 ATOM 1623 C C ASP 217 . . A 1 1.248 61.740 37.367 1.00 18.74 ? C ASP 217 A 1 ATOM 1624 O O ASP 217 . . A 1 1.229 62.518 36.421 1.00 21.91 ? O ASP 217 A 1 ATOM 1625 C CB ASP 217 . . A 1 0.959 59.675 36.016 1.00 23.06 ? CB ASP 217 A 1 ATOM 1626 C CG ASP 217 . . A 1 1.414 58.278 35.549 1.00 25.62 ? CG ASP 217 A 1 ATOM 1627 O OD1 ASP 217 . . A 1 2.548 57.880 35.829 1.00 22.78 ? OD1 ASP 217 A 1 ATOM 1628 O OD2 ASP 217 . . A 1 0.623 57.592 34.893 1.00 22.82 ? OD2 ASP 217 A 1 ATOM 1629 N N LEU 218 . . A 1 0.777 62.060 38.588 1.00 16.28 ? N LEU 218 A 1 ATOM 1630 C CA LEU 218 . . A 1 0.167 63.379 38.791 1.00 7.33 ? CA LEU 218 A 1 ATOM 1631 C C LEU 218 . . A 1 1.103 64.435 39.320 1.00 6.79 ? C LEU 218 A 1 ATOM 1632 O O LEU 218 . . A 1 0.637 65.480 39.781 1.00 8.66 ? O LEU 218 A 1 ATOM 1633 C CB LEU 218 . . A 1 -1.065 63.315 39.710 1.00 4.41 ? CB LEU 218 A 1 ATOM 1634 C CG LEU 218 . . A 1 -2.056 62.222 39.286 1.00 5.15 ? CG LEU 218 A 1 ATOM 1635 C CD1 LEU 218 . . A 1 -1.925 61.003 40.179 1.00 12.78 ? CD1 LEU 218 A 1 ATOM 1636 C CD2 LEU 218 . . A 1 -3.501 62.692 39.304 1.00 9.62 ? CD2 LEU 218 A 1 ATOM 1637 N N PHE 219 . . A 1 2.408 64.162 39.300 1.00 2 ? N PHE 219 A 1 ATOM 1638 C CA PHE 219 . . A 1 3.315 65.184 39.796 1.00 3.78 ? CA PHE 219 A 1 ATOM 1639 C C PHE 219 . . A 1 4.652 64.960 39.090 1.00 6.87 ? C PHE 219 A 1 ATOM 1640 O O PHE 219 . . A 1 4.892 63.889 38.535 1.00 2 ? O PHE 219 A 1 ATOM 1641 C CB PHE 219 . . A 1 3.368 65.195 41.347 1.00 3.53 ? CB PHE 219 A 1 ATOM 1642 C CG PHE 219 . . A 1 3.986 63.928 41.898 1.00 2 ? CG PHE 219 A 1 ATOM 1643 C CD1 PHE 219 . . A 1 3.212 62.771 42.060 1.00 2 ? CD1 PHE 219 A 1 ATOM 1644 C CD2 PHE 219 . . A 1 5.364 63.892 42.168 1.00 2 ? CD2 PHE 219 A 1 ATOM 1645 C CE1 PHE 219 . . A 1 3.828 61.581 42.454 1.00 2 ? CE1 PHE 219 A 1 ATOM 1646 C CE2 PHE 219 . . A 1 5.977 62.707 42.564 1.00 2 ? CE2 PHE 219 A 1 ATOM 1647 C CZ PHE 219 . . A 1 5.206 61.550 42.701 1.00 2 ? CZ PHE 219 A 1 ATOM 1648 N N ARG 220 . . A 1 5.515 65.991 39.120 1.00 6.39 ? N ARG 220 A 1 ATOM 1649 C CA ARG 220 . . A 1 6.808 65.884 38.440 1.00 9.97 ? CA ARG 220 A 1 ATOM 1650 C C ARG 220 . . A 1 7.912 65.556 39.397 1.00 14.43 ? C ARG 220 A 1 ATOM 1651 O O ARG 220 . . A 1 8.466 64.473 39.360 1.00 18.16 ? O ARG 220 A 1 ATOM 1652 C CB ARG 220 . . A 1 7.108 67.173 37.640 1.00 12.04 ? CB ARG 220 A 1 ATOM 1653 C CG ARG 220 . . A 1 8.271 67.027 36.635 1.00 15.91 ? CG ARG 220 A 1 ATOM 1654 C CD ARG 220 . . A 1 8.000 67.797 35.337 1.00 19.43 ? CD ARG 220 A 1 ATOM 1655 N NE ARG 220 . . A 1 9.148 67.726 34.445 1.00 22.8 ? NE ARG 220 A 1 ATOM 1656 C CZ ARG 220 . . A 1 9.270 68.564 33.400 1.00 22.42 ? CZ ARG 220 A 1 ATOM 1657 N NH1 ARG 220 . . A 1 8.375 69.516 33.153 1.00 20.61 ? NH1 ARG 220 A 1 ATOM 1658 N NH2 ARG 220 . . A 1 10.321 68.455 32.605 1.00 25.46 ? NH2 ARG 220 A 1 ATOM 1659 N N ARG 221 . . A 1 8.195 66.527 40.276 1.00 17.89 ? N ARG 221 A 1 ATOM 1660 C CA ARG 221 . . A 1 9.258 66.383 41.266 1.00 17.22 ? CA ARG 221 A 1 ATOM 1661 C C ARG 221 . . A 1 8.644 66.313 42.658 1.00 17.46 ? C ARG 221 A 1 ATOM 1662 O O ARG 221 . . A 1 7.445 66.512 42.819 1.00 17.58 ? O ARG 221 A 1 ATOM 1663 C CB ARG 221 . . A 1 10.161 67.625 41.216 1.00 19.05 ? CB ARG 221 A 1 ATOM 1664 C CG ARG 221 . . A 1 10.647 68.028 39.816 1.00 16.37 ? CG ARG 221 A 1 ATOM 1665 C CD ARG 221 . . A 1 11.060 69.518 39.785 1.00 28.68 ? CD ARG 221 A 1 ATOM 1666 N NE ARG 221 . . A 1 10.931 70.103 38.460 1.00 33.55 ? NE ARG 221 A 1 ATOM 1667 C CZ ARG 221 . . A 1 11.679 69.665 37.455 1.00 35.29 ? CZ ARG 221 A 1 ATOM 1668 N NH1 ARG 221 . . A 1 12.631 68.772 37.692 1.00 34.37 ? NH1 ARG 221 A 1 ATOM 1669 N NH2 ARG 221 . . A 1 11.456 70.112 36.218 1.00 36.84 ? NH2 ARG 221 A 1 ATOM 1670 N N ALA 222 . . A 1 9.486 66.088 43.675 1.00 15.7 ? N ALA 222 A 1 ATOM 1671 C CA ALA 222 . . A 1 8.963 66.034 45.036 1.00 13.29 ? CA ALA 222 A 1 ATOM 1672 C C ALA 222 . . A 1 10.009 66.556 46.017 1.00 13.23 ? C ALA 222 A 1 ATOM 1673 O O ALA 222 . . A 1 11.200 66.445 45.737 1.00 14.05 ? O ALA 222 A 1 ATOM 1674 C CB ALA 222 . . A 1 8.669 64.583 45.397 1.00 9.62 ? CB ALA 222 A 1 ATOM 1675 N N ILE 223 . . A 1 9.543 67.114 47.149 1.00 13.4 ? N ILE 223 A 1 ATOM 1676 C CA ILE 223 . . A 1 10.397 67.622 48.233 1.00 11.2 ? CA ILE 223 A 1 ATOM 1677 C C ILE 223 . . A 1 9.900 66.909 49.494 1.00 11.06 ? C ILE 223 A 1 ATOM 1678 O O ILE 223 . . A 1 8.696 66.894 49.755 1.00 9.43 ? O ILE 223 A 1 ATOM 1679 C CB ILE 223 . . A 1 10.267 69.139 48.446 1.00 7.01 ? CB ILE 223 A 1 ATOM 1680 C CG1 ILE 223 . . A 1 10.630 69.951 47.196 1.00 8.53 ? CG1 ILE 223 A 1 ATOM 1681 C CG2 ILE 223 . . A 1 11.073 69.602 49.656 1.00 6.83 ? CG2 ILE 223 A 1 ATOM 1682 C CD1 ILE 223 . . A 1 10.706 71.477 47.400 1.00 2 ? CD1 ILE 223 A 1 ATOM 1683 N N LEU 224 . . A 1 10.832 66.364 50.282 1.00 10.82 ? N LEU 224 A 1 ATOM 1684 C CA LEU 224 . . A 1 10.454 65.636 51.504 1.00 10.14 ? CA LEU 224 A 1 ATOM 1685 C C LEU 224 . . A 1 11.186 66.286 52.662 1.00 7.47 ? C LEU 224 A 1 ATOM 1686 O O LEU 224 . . A 1 12.407 66.353 52.657 1.00 8.76 ? O LEU 224 A 1 ATOM 1687 C CB LEU 224 . . A 1 10.856 64.138 51.432 1.00 9.75 ? CB LEU 224 A 1 ATOM 1688 C CG LEU 224 . . A 1 10.162 63.329 50.311 1.00 4.79 ? CG LEU 224 A 1 ATOM 1689 C CD1 LEU 224 . . A 1 10.817 63.512 48.939 1.00 5.18 ? CD1 LEU 224 A 1 ATOM 1690 C CD2 LEU 224 . . A 1 10.126 61.833 50.641 1.00 2 ? CD2 LEU 224 A 1 ATOM 1691 N N GLN 225 . . A 1 10.441 66.772 53.661 1.00 6.25 ? N GLN 225 A 1 ATOM 1692 C CA GLN 225 . . A 1 11.071 67.435 54.809 1.00 5.17 ? CA GLN 225 A 1 ATOM 1693 C C GLN 225 . . A 1 10.840 66.600 56.068 1.00 5.65 ? C GLN 225 A 1 ATOM 1694 O O GLN 225 . . A 1 9.703 66.387 56.488 1.00 4.29 ? O GLN 225 A 1 ATOM 1695 C CB GLN 225 . . A 1 10.491 68.867 54.981 1.00 6.19 ? CB GLN 225 A 1 ATOM 1696 C CG GLN 225 . . A 1 10.039 69.499 53.638 1.00 9.69 ? CG GLN 225 A 1 ATOM 1697 C CD GLN 225 . . A 1 9.983 71.001 53.631 1.00 7.42 ? CD GLN 225 A 1 ATOM 1698 O OE1 GLN 225 . . A 1 8.963 71.660 53.579 1.00 11.52 ? OE1 GLN 225 A 1 ATOM 1699 N NE2 GLN 225 . . A 1 11.165 71.555 53.655 1.00 14.31 ? NE2 GLN 225 A 1 ATOM 1700 N N SER 226 . . A 1 11.935 66.119 56.667 1.00 7.22 ? N SER 226 A 1 ATOM 1701 C CA SER 226 . . A 1 11.870 65.309 57.882 1.00 7.97 ? CA SER 226 A 1 ATOM 1702 C C SER 226 . . A 1 10.855 64.187 57.790 1.00 9.27 ? C SER 226 A 1 ATOM 1703 O O SER 226 . . A 1 10.069 63.996 58.704 1.00 14.08 ? O SER 226 A 1 ATOM 1704 C CB SER 226 . . A 1 11.509 66.207 59.087 1.00 9.13 ? CB SER 226 A 1 ATOM 1705 O OG SER 226 . . A 1 12.345 67.380 59.155 1.00 17.16 ? OG SER 226 A 1 ATOM 1706 N N GLY 227 . . A 1 10.841 63.453 56.686 1.00 9.93 ? N GLY 227 A 1 ATOM 1707 C CA GLY 227 . . A 1 9.866 62.365 56.553 1.00 10 ? CA GLY 227 A 1 ATOM 1708 C C GLY 227 . . A 1 10.398 61.422 55.485 1.00 9.65 ? C GLY 227 A 1 ATOM 1709 O O GLY 227 . . A 1 11.241 61.798 54.678 1.00 9.92 ? O GLY 227 A 1 ATOM 1710 N N SER 228 . . A 1 9.934 60.186 55.475 1.00 4.61 ? N SER 228 A 1 ATOM 1711 C CA SER 228 . . A 1 10.456 59.283 54.477 1.00 4.86 ? CA SER 228 A 1 ATOM 1712 C C SER 228 . . A 1 9.499 58.143 54.546 1.00 8.96 ? C SER 228 A 1 ATOM 1713 O O SER 228 . . A 1 9.098 57.836 55.653 1.00 14.21 ? O SER 228 A 1 ATOM 1714 C CB SER 228 . . A 1 11.860 58.847 54.901 1.00 2.4 ? CB SER 228 A 1 ATOM 1715 O OG SER 228 . . A 1 12.576 58.342 53.834 1.00 10.54 ? OG SER 228 A 1 ATOM 1716 N N PRO 229 . . A 1 9.076 57.527 53.426 1.00 11.99 ? N PRO 229 A 1 ATOM 1717 C CA PRO 229 . . A 1 7.931 56.615 53.484 1.00 9.6 ? CA PRO 229 A 1 ATOM 1718 C C PRO 229 . . A 1 8.277 55.397 54.298 1.00 7.79 ? C PRO 229 A 1 ATOM 1719 O O PRO 229 . . A 1 7.446 54.725 54.874 1.00 10.9 ? O PRO 229 A 1 ATOM 1720 C CB PRO 229 . . A 1 7.694 56.249 52.014 1.00 10.02 ? CB PRO 229 A 1 ATOM 1721 C CG PRO 229 . . A 1 9.027 56.508 51.286 1.00 11.62 ? CG PRO 229 A 1 ATOM 1722 C CD PRO 229 . . A 1 9.709 57.613 52.107 1.00 11.57 ? CD PRO 229 A 1 ATOM 1723 N N ASN 230 . . A 1 9.573 55.114 54.322 1.00 7.25 ? N ASN 230 A 1 ATOM 1724 C CA ASN 230 . . A 1 10.101 53.963 55.035 1.00 6.94 ? CA ASN 230 A 1 ATOM 1725 C C ASN 230 . . A 1 10.359 54.238 56.512 1.00 9.37 ? C ASN 230 A 1 ATOM 1726 O O ASN 230 . . A 1 10.986 53.433 57.193 1.00 15.47 ? O ASN 230 A 1 ATOM 1727 C CB ASN 230 . . A 1 11.407 53.456 54.369 1.00 2 ? CB ASN 230 A 1 ATOM 1728 C CG ASN 230 . . A 1 12.516 54.501 54.448 1.00 6.77 ? CG ASN 230 A 1 ATOM 1729 O OD1 ASN 230 . . A 1 12.303 55.690 54.241 1.00 2 ? OD1 ASN 230 A 1 ATOM 1730 N ND2 ASN 230 . . A 1 13.720 54.047 54.770 1.00 11.81 ? ND2 ASN 230 A 1 ATOM 1731 N N CYS 231 . . A 1 9.937 55.401 57.009 1.00 7.38 ? N CYS 231 A 1 ATOM 1732 C CA CYS 231 . . A 1 10.172 55.654 58.423 1.00 5.55 ? CA CYS 231 A 1 ATOM 1733 C C CYS 231 . . A 1 9.274 54.707 59.206 1.00 7.9 ? C CYS 231 A 1 ATOM 1734 O O CYS 231 . . A 1 8.155 54.482 58.758 1.00 6.82 ? O CYS 231 A 1 ATOM 1735 C CB CYS 231 . . A 1 9.735 57.072 58.763 1.00 2.72 ? CB CYS 231 A 1 ATOM 1736 S SG CYS 231 . . A 1 10.980 58.262 58.302 1.00 16.21 ? SG CYS 231 A 1 ATOM 1737 N N PRO 232 . . A 1 9.742 54.211 60.387 1.00 6.94 ? N PRO 232 A 1 ATOM 1738 C CA PRO 232 . . A 1 9.078 53.113 61.078 1.00 6.07 ? CA PRO 232 A 1 ATOM 1739 C C PRO 232 . . A 1 7.696 53.428 61.555 1.00 10.04 ? C PRO 232 A 1 ATOM 1740 O O PRO 232 . . A 1 6.866 52.567 61.792 1.00 14.91 ? O PRO 232 A 1 ATOM 1741 C CB PRO 232 . . A 1 9.964 52.840 62.296 1.00 3.63 ? CB PRO 232 A 1 ATOM 1742 C CG PRO 232 . . A 1 10.918 54.028 62.451 1.00 2 ? CG PRO 232 A 1 ATOM 1743 C CD PRO 232 . . A 1 10.904 54.738 61.101 1.00 6.31 ? CD PRO 232 A 1 ATOM 1744 N N TRP 233 . . A 1 7.475 54.719 61.733 1.00 10.65 ? N TRP 233 A 1 ATOM 1745 C CA TRP 233 . . A 1 6.176 55.128 62.214 1.00 10.28 ? CA TRP 233 A 1 ATOM 1746 C C TRP 233 . . A 1 5.197 55.439 61.106 1.00 12.09 ? C TRP 233 A 1 ATOM 1747 O O TRP 233 . . A 1 4.084 55.868 61.389 1.00 15.11 ? O TRP 233 A 1 ATOM 1748 C CB TRP 233 . . A 1 6.341 56.372 63.088 1.00 7.96 ? CB TRP 233 A 1 ATOM 1749 C CG TRP 233 . . A 1 7.222 57.386 62.399 1.00 7 ? CG TRP 233 A 1 ATOM 1750 C CD1 TRP 233 . . A 1 8.621 57.518 62.583 1.00 9.69 ? CD1 TRP 233 A 1 ATOM 1751 C CD2 TRP 233 . . A 1 6.822 58.383 61.495 1.00 5.75 ? CD2 TRP 233 A 1 ATOM 1752 N NE1 TRP 233 . . A 1 9.099 58.558 61.845 1.00 9.36 ? NE1 TRP 233 A 1 ATOM 1753 C CE2 TRP 233 . . A 1 8.057 59.138 61.158 1.00 6.32 ? CE2 TRP 233 A 1 ATOM 1754 C CE3 TRP 233 . . A 1 5.602 58.746 60.911 1.00 4.33 ? CE3 TRP 233 A 1 ATOM 1755 C CZ2 TRP 233 . . A 1 7.987 60.215 60.272 1.00 2 ? CZ2 TRP 233 A 1 ATOM 1756 C CZ3 TRP 233 . . A 1 5.565 59.831 60.018 1.00 4.01 ? CZ3 TRP 233 A 1 ATOM 1757 C CH2 TRP 233 . . A 1 6.738 60.552 59.709 1.00 5.7 ? CH2 TRP 233 A 1 ATOM 1758 N N ALA 234 . . A 1 5.603 55.263 59.837 1.00 10.4 ? N ALA 234 A 1 ATOM 1759 C CA ALA 234 . . A 1 4.664 55.613 58.762 1.00 10.23 ? CA ALA 234 A 1 ATOM 1760 C C ALA 234 . . A 1 3.829 54.471 58.193 1.00 9.2 ? C ALA 234 A 1 ATOM 1761 O O ALA 234 . . A 1 2.994 54.737 57.345 1.00 8.66 ? O ALA 234 A 1 ATOM 1762 C CB ALA 234 . . A 1 5.389 56.299 57.601 1.00 9.92 ? CB ALA 234 A 1 ATOM 1763 N N SER 235 . . A 1 4.009 53.214 58.584 1.00 9.85 ? N SER 235 A 1 ATOM 1764 C CA SER 235 . . A 1 3.125 52.240 57.963 1.00 8.55 ? CA SER 235 A 1 ATOM 1765 C C SER 235 . . A 1 2.925 51.041 58.838 1.00 11.23 ? C SER 235 A 1 ATOM 1766 O O SER 235 . . A 1 3.702 50.831 59.755 1.00 14.24 ? O SER 235 A 1 ATOM 1767 C CB SER 235 . . A 1 3.689 51.813 56.616 1.00 9.56 ? CB SER 235 A 1 ATOM 1768 O OG SER 235 . . A 1 5.031 51.343 56.756 1.00 11.78 ? OG SER 235 A 1 ATOM 1769 N N VAL 236 . . A 1 1.875 50.263 58.594 1.00 12.67 ? N VAL 236 A 1 ATOM 1770 C CA VAL 236 . . A 1 1.665 49.054 59.377 1.00 12.89 ? CA VAL 236 A 1 ATOM 1771 C C VAL 236 . . A 1 1.203 47.980 58.410 1.00 14.64 ? C VAL 236 A 1 ATOM 1772 O O VAL 236 . . A 1 0.770 48.250 57.299 1.00 18.52 ? O VAL 236 A 1 ATOM 1773 C CB VAL 236 . . A 1 0.694 49.230 60.562 1.00 13.36 ? CB VAL 236 A 1 ATOM 1774 C CG1 VAL 236 . . A 1 1.252 50.234 61.568 1.00 9.32 ? CG1 VAL 236 A 1 ATOM 1775 C CG2 VAL 236 . . A 1 -0.759 49.575 60.164 1.00 12.44 ? CG2 VAL 236 A 1 ATOM 1776 N N SER 237 . . A 1 1.280 46.733 58.829 1.00 11.99 ? N SER 237 A 1 ATOM 1777 C CA SER 237 . . A 1 0.841 45.682 57.934 1.00 14.87 ? CA SER 237 A 1 ATOM 1778 C C SER 237 . . A 1 -0.664 45.589 58.008 1.00 16.44 ? C SER 237 A 1 ATOM 1779 O O SER 237 . . A 1 -1.283 46.134 58.916 1.00 17.84 ? O SER 237 A 1 ATOM 1780 C CB SER 237 . . A 1 1.473 44.359 58.355 1.00 20.46 ? CB SER 237 A 1 ATOM 1781 O OG SER 237 . . A 1 1.233 44.181 59.749 1.00 31.59 ? OG SER 237 A 1 ATOM 1782 N N VAL 238 . . A 1 -1.261 44.849 57.074 1.00 16.3 ? N VAL 238 A 1 ATOM 1783 C CA VAL 238 . . A 1 -2.705 44.760 57.161 1.00 17.07 ? CA VAL 238 A 1 ATOM 1784 C C VAL 238 . . A 1 -3.148 44.105 58.431 1.00 17.3 ? C VAL 238 A 1 ATOM 1785 O O VAL 238 . . A 1 -4.183 44.417 59.005 1.00 20.67 ? O VAL 238 A 1 ATOM 1786 C CB VAL 238 . . A 1 -3.267 44.082 55.922 1.00 13.86 ? CB VAL 238 A 1 ATOM 1787 C CG1 VAL 238 . . A 1 -3.019 44.988 54.718 1.00 21.79 ? CG1 VAL 238 A 1 ATOM 1788 C CG2 VAL 238 . . A 1 -2.649 42.709 55.657 1.00 20.71 ? CG2 VAL 238 A 1 ATOM 1789 N N ALA 239 . . A 1 -2.299 43.184 58.874 1.00 16.88 ? N ALA 239 A 1 ATOM 1790 C CA ALA 239 . . A 1 -2.651 42.491 60.097 1.00 19.71 ? CA ALA 239 A 1 ATOM 1791 C C ALA 239 . . A 1 -2.739 43.451 61.258 1.00 22.34 ? C ALA 239 A 1 ATOM 1792 O O ALA 239 . . A 1 -3.704 43.480 62.010 1.00 24.99 ? O ALA 239 A 1 ATOM 1793 C CB ALA 239 . . A 1 -1.629 41.400 60.402 1.00 20.58 ? CB ALA 239 A 1 ATOM 1794 N N GLU 240 . . A 1 -1.687 44.271 61.369 1.00 21.45 ? N GLU 240 A 1 ATOM 1795 C CA GLU 240 . . A 1 -1.680 45.231 62.462 1.00 20.5 ? CA GLU 240 A 1 ATOM 1796 C C GLU 240 . . A 1 -2.828 46.188 62.386 1.00 19.54 ? C GLU 240 A 1 ATOM 1797 O O GLU 240 . . A 1 -3.458 46.502 63.378 1.00 22.06 ? O GLU 240 A 1 ATOM 1798 C CB GLU 240 . . A 1 -0.360 46.019 62.554 1.00 23.57 ? CB GLU 240 A 1 ATOM 1799 C CG GLU 240 . . A 1 0.418 45.679 63.843 1.00 30.3 ? CG GLU 240 A 1 ATOM 1800 C CD GLU 240 . . A 1 -0.134 46.401 65.072 1.00 27.07 ? CD GLU 240 A 1 ATOM 1801 O OE1 GLU 240 . . A 1 -1.308 46.735 65.099 1.00 26.76 ? OE1 GLU 240 A 1 ATOM 1802 O OE2 GLU 240 . . A 1 0.622 46.643 65.998 1.00 28.68 ? OE2 GLU 240 A 1 ATOM 1803 N N GLY 241 . . A 1 -3.095 46.672 61.187 1.00 19.6 ? N GLY 241 A 1 ATOM 1804 C CA GLY 241 . . A 1 -4.201 47.607 61.081 1.00 17.71 ? CA GLY 241 A 1 ATOM 1805 C C GLY 241 . . A 1 -5.484 46.963 61.526 1.00 16.81 ? C GLY 241 A 1 ATOM 1806 O O GLY 241 . . A 1 -6.326 47.575 62.165 1.00 17.07 ? O GLY 241 A 1 ATOM 1807 N N ARG 242 . . A 1 -5.615 45.674 61.211 1.00 18.59 ? N ARG 242 A 1 ATOM 1808 C CA ARG 242 . . A 1 -6.839 45.009 61.630 1.00 21.59 ? CA ARG 242 A 1 ATOM 1809 C C ARG 242 . . A 1 -6.910 44.993 63.144 1.00 22.77 ? C ARG 242 A 1 ATOM 1810 O O ARG 242 . . A 1 -7.902 45.334 63.782 1.00 24.72 ? O ARG 242 A 1 ATOM 1811 C CB ARG 242 . . A 1 -6.885 43.591 61.054 1.00 20.14 ? CB ARG 242 A 1 ATOM 1812 C CG ARG 242 . . A 1 -8.240 42.915 61.291 1.00 27.41 ? CG ARG 242 A 1 ATOM 1813 C CD ARG 242 . . A 1 -8.448 41.677 60.402 1.00 32.04 ? CD ARG 242 A 1 ATOM 1814 N NE ARG 242 . . A 1 -8.830 42.067 59.050 1.00 38.93 ? NE ARG 242 A 1 ATOM 1815 C CZ ARG 242 . . A 1 -10.099 42.372 58.735 1.00 42.03 ? CZ ARG 242 A 1 ATOM 1816 N NH1 ARG 242 . . A 1 -11.063 42.318 59.650 1.00 41.27 ? NH1 ARG 242 A 1 ATOM 1817 N NH2 ARG 242 . . A 1 -10.400 42.719 57.484 1.00 48.9 ? NH2 ARG 242 A 1 ATOM 1818 N N ARG 243 . . A 1 -5.778 44.583 63.707 1.00 21.15 ? N ARG 243 A 1 ATOM 1819 C CA ARG 243 . . A 1 -5.649 44.508 65.137 1.00 19.68 ? CA ARG 243 A 1 ATOM 1820 C C ARG 243 . . A 1 -6.085 45.804 65.811 1.00 20.18 ? C ARG 243 A 1 ATOM 1821 O O ARG 243 . . A 1 -6.945 45.824 66.687 1.00 22.86 ? O ARG 243 A 1 ATOM 1822 C CB ARG 243 . . A 1 -4.203 44.175 65.490 1.00 25.56 ? CB ARG 243 A 1 ATOM 1823 C CG ARG 243 . . A 1 -4.106 43.158 66.634 1.00 39.24 ? CG ARG 243 A 1 ATOM 1824 C CD ARG 243 . . A 1 -2.964 43.359 67.672 1.00 50.63 ? CD ARG 243 A 1 ATOM 1825 N NE ARG 243 . . A 1 -2.293 44.668 67.651 1.00 52.71 ? NE ARG 243 A 1 ATOM 1826 C CZ ARG 243 . . A 1 -2.663 45.754 68.373 1.00 54.11 ? CZ ARG 243 A 1 ATOM 1827 N NH1 ARG 243 . . A 1 -3.759 45.769 69.142 1.00 53.49 ? NH1 ARG 243 A 1 ATOM 1828 N NH2 ARG 243 . . A 1 -1.899 46.844 68.331 1.00 52.99 ? NH2 ARG 243 A 1 ATOM 1829 N N ARG 244 . . A 1 -5.476 46.905 65.381 1.00 14.29 ? N ARG 244 A 1 ATOM 1830 C CA ARG 244 . . A 1 -5.837 48.182 65.980 1.00 13.22 ? CA ARG 244 A 1 ATOM 1831 C C ARG 244 . . A 1 -7.269 48.582 65.667 1.00 18.25 ? C ARG 244 A 1 ATOM 1832 O O ARG 244 . . A 1 -7.947 49.238 66.450 1.00 22.33 ? O ARG 244 A 1 ATOM 1833 C CB ARG 244 . . A 1 -4.915 49.321 65.515 1.00 8.69 ? CB ARG 244 A 1 ATOM 1834 C CG ARG 244 . . A 1 -3.440 48.987 65.728 1.00 3.14 ? CG ARG 244 A 1 ATOM 1835 C CD ARG 244 . . A 1 -2.461 50.102 65.352 1.00 2 ? CD ARG 244 A 1 ATOM 1836 N NE ARG 244 . . A 1 -1.132 49.595 65.636 1.00 2 ? NE ARG 244 A 1 ATOM 1837 C CZ ARG 244 . . A 1 -0.019 50.311 65.467 1.00 4.07 ? CZ ARG 244 A 1 ATOM 1838 N NH1 ARG 244 . . A 1 -0.037 51.595 65.109 1.00 3.12 ? NH1 ARG 244 A 1 ATOM 1839 N NH2 ARG 244 . . A 1 1.148 49.721 65.664 1.00 3.18 ? NH2 ARG 244 A 1 ATOM 1840 N N ALA 245 . . A 1 -7.734 48.170 64.494 1.00 19.86 ? N ALA 245 A 1 ATOM 1841 C CA ALA 245 . . A 1 -9.075 48.541 64.107 1.00 18.78 ? CA ALA 245 A 1 ATOM 1842 C C ALA 245 . . A 1 -10.095 47.949 65.022 1.00 20.84 ? C ALA 245 A 1 ATOM 1843 O O ALA 245 . . A 1 -11.067 48.583 65.403 1.00 21.84 ? O ALA 245 A 1 ATOM 1844 C CB ALA 245 . . A 1 -9.343 48.070 62.679 1.00 21.74 ? CB ALA 245 A 1 ATOM 1845 N N VAL 246 . . A 1 -9.839 46.699 65.386 1.00 22.44 ? N VAL 246 A 1 ATOM 1846 C CA VAL 246 . . A 1 -10.754 45.975 66.263 1.00 25.15 ? CA VAL 246 A 1 ATOM 1847 C C VAL 246 . . A 1 -10.609 46.438 67.693 1.00 25.86 ? C VAL 246 A 1 ATOM 1848 O O VAL 246 . . A 1 -11.558 46.574 68.455 1.00 26.45 ? O VAL 246 A 1 ATOM 1849 C CB VAL 246 . . A 1 -10.494 44.470 66.075 1.00 23.34 ? CB VAL 246 A 1 ATOM 1850 C CG1 VAL 246 . . A 1 -10.293 43.644 67.350 1.00 23.96 ? CG1 VAL 246 A 1 ATOM 1851 C CG2 VAL 246 . . A 1 -11.575 43.874 65.168 1.00 29.5 ? CG2 VAL 246 A 1 ATOM 1852 N N GLU 247 . . A 1 -9.357 46.691 68.063 1.00 28.05 ? N GLU 247 A 1 ATOM 1853 C CA GLU 247 . . A 1 -9.075 47.151 69.409 1.00 23.29 ? CA GLU 247 A 1 ATOM 1854 C C GLU 247 . . A 1 -9.797 48.444 69.684 1.00 19.74 ? C GLU 247 A 1 ATOM 1855 O O GLU 247 . . A 1 -10.273 48.697 70.782 1.00 22.4 ? O GLU 247 A 1 ATOM 1856 C CB GLU 247 . . A 1 -7.564 47.278 69.601 1.00 28.4 ? CB GLU 247 A 1 ATOM 1857 C CG GLU 247 . . A 1 -7.144 47.345 71.067 1.00 40.09 ? CG GLU 247 A 1 ATOM 1858 C CD GLU 247 . . A 1 -7.638 46.115 71.815 1.00 46.37 ? CD GLU 247 A 1 ATOM 1859 O OE1 GLU 247 . . A 1 -7.740 45.049 71.196 1.00 45.76 ? OE1 GLU 247 A 1 ATOM 1860 O OE2 GLU 247 . . A 1 -7.933 46.237 73.007 1.00 52.56 ? OE2 GLU 247 A 1 ATOM 1861 N N LEU 248 . . A 1 -9.884 49.267 68.644 1.00 17.77 ? N LEU 248 A 1 ATOM 1862 C CA LEU 248 . . A 1 -10.612 50.516 68.796 1.00 16.07 ? CA LEU 248 A 1 ATOM 1863 C C LEU 248 . . A 1 -12.057 50.175 69.038 1.00 16.1 ? C LEU 248 A 1 ATOM 1864 O O LEU 248 . . A 1 -12.733 50.697 69.906 1.00 18.19 ? O LEU 248 A 1 ATOM 1865 C CB LEU 248 . . A 1 -10.540 51.368 67.524 1.00 13.23 ? CB LEU 248 A 1 ATOM 1866 C CG LEU 248 . . A 1 -11.058 52.795 67.764 1.00 12.13 ? CG LEU 248 A 1 ATOM 1867 C CD1 LEU 248 . . A 1 -10.051 53.618 68.579 1.00 21.34 ? CD1 LEU 248 A 1 ATOM 1868 C CD2 LEU 248 . . A 1 -11.360 53.513 66.456 1.00 10.06 ? CD2 LEU 248 A 1 ATOM 1869 N N GLY 249 . . A 1 -12.517 49.220 68.249 1.00 17.29 ? N GLY 249 A 1 ATOM 1870 C CA GLY 249 . . A 1 -13.888 48.784 68.363 1.00 18.58 ? CA GLY 249 A 1 ATOM 1871 C C GLY 249 . . A 1 -14.254 48.364 69.750 1.00 21.46 ? C GLY 249 A 1 ATOM 1872 O O GLY 249 . . A 1 -15.311 48.718 70.259 1.00 19.7 ? O GLY 249 A 1 ATOM 1873 N N ARG 250 . . A 1 -13.353 47.612 70.389 1.00 24.6 ? N ARG 250 A 1 ATOM 1874 C CA ARG 250 . . A 1 -13.712 47.195 71.734 1.00 29.78 ? CA ARG 250 A 1 ATOM 1875 C C ARG 250 . . A 1 -13.672 48.348 72.707 1.00 28.84 ? C ARG 250 A 1 ATOM 1876 O O ARG 250 . . A 1 -14.412 48.351 73.672 1.00 32.85 ? O ARG 250 A 1 ATOM 1877 C CB ARG 250 . . A 1 -13.000 45.921 72.197 1.00 31.65 ? CB ARG 250 A 1 ATOM 1878 C CG ARG 250 . . A 1 -11.564 46.095 72.694 1.00 38.32 ? CG ARG 250 A 1 ATOM 1879 C CD ARG 250 . . A 1 -10.716 44.826 72.510 1.00 42.1 ? CD ARG 250 A 1 ATOM 1880 N NE ARG 250 . . A 1 -11.511 43.603 72.529 1.00 47.16 ? NE ARG 250 A 1 ATOM 1881 C CZ ARG 250 . . A 1 -11.060 42.488 71.919 1.00 52.25 ? CZ ARG 250 A 1 ATOM 1882 N NH1 ARG 250 . . A 1 -9.846 42.455 71.360 1.00 51.05 ? NH1 ARG 250 A 1 ATOM 1883 N NH2 ARG 250 . . A 1 -11.833 41.398 71.868 1.00 54.19 ? NH2 ARG 250 A 1 ATOM 1884 N N ASN 251 . . A 1 -12.838 49.354 72.455 1.00 27.17 ? N ASN 251 A 1 ATOM 1885 C CA ASN 251 . . A 1 -12.850 50.482 73.400 1.00 27.75 ? CA ASN 251 A 1 ATOM 1886 C C ASN 251 . . A 1 -14.185 51.219 73.329 1.00 24.12 ? C ASN 251 A 1 ATOM 1887 O O ASN 251 . . A 1 -14.548 51.915 74.259 1.00 23.52 ? O ASN 251 A 1 ATOM 1888 C CB ASN 251 . . A 1 -11.711 51.511 73.204 1.00 32.09 ? CB ASN 251 A 1 ATOM 1889 C CG ASN 251 . . A 1 -10.356 51.085 73.755 1.00 34.22 ? CG ASN 251 A 1 ATOM 1890 O OD1 ASN 251 . . A 1 -9.710 51.814 74.491 1.00 37.29 ? OD1 ASN 251 A 1 ATOM 1891 N ND2 ASN 251 . . A 1 -9.902 49.886 73.399 1.00 34.04 ? ND2 ASN 251 A 1 ATOM 1892 N N LEU 252 . . A 1 -14.909 51.094 72.209 1.00 24.55 ? N LEU 252 A 1 ATOM 1893 C CA LEU 252 . . A 1 -16.217 51.752 72.133 1.00 25.74 ? CA LEU 252 A 1 ATOM 1894 C C LEU 252 . . A 1 -17.323 50.719 72.346 1.00 26.48 ? C LEU 252 A 1 ATOM 1895 O O LEU 252 . . A 1 -18.519 50.958 72.198 1.00 23.35 ? O LEU 252 A 1 ATOM 1896 C CB LEU 252 . . A 1 -16.488 52.490 70.818 1.00 25.9 ? CB LEU 252 A 1 ATOM 1897 C CG LEU 252 . . A 1 -15.578 53.685 70.503 1.00 28.99 ? CG LEU 252 A 1 ATOM 1898 C CD1 LEU 252 . . A 1 -15.508 54.707 71.638 1.00 28.34 ? CD1 LEU 252 A 1 ATOM 1899 C CD2 LEU 252 . . A 1 -14.181 53.256 70.045 1.00 33.43 ? CD2 LEU 252 A 1 ATOM 1900 N N ASN 253 . . A 1 -16.888 49.519 72.719 1.00 30.95 ? N ASN 253 A 1 ATOM 1901 C CA ASN 253 . . A 1 -17.778 48.392 72.987 1.00 36.81 ? CA ASN 253 A 1 ATOM 1902 C C ASN 253 . . A 1 -18.655 48.030 71.804 1.00 34.3 ? C ASN 253 A 1 ATOM 1903 O O ASN 253 . . A 1 -19.840 47.745 71.914 1.00 31.53 ? O ASN 253 A 1 ATOM 1904 C CB ASN 253 . . A 1 -18.562 48.511 74.327 1.00 41.04 ? CB ASN 253 A 1 ATOM 1905 C CG ASN 253 . . A 1 -19.823 49.371 74.216 1.00 46.22 ? CG ASN 253 A 1 ATOM 1906 N N CYS 254 . . A 1 -18.026 48.082 70.650 1.00 35.23 ? N CYS 254 A 1 ATOM 1907 C CA CYS 254 . . A 1 -18.746 47.740 69.444 1.00 36.37 ? CA CYS 254 A 1 ATOM 1908 C C CYS 254 . . A 1 -18.806 46.251 69.356 1.00 40.41 ? C CYS 254 A 1 ATOM 1909 O O CYS 254 . . A 1 -17.977 45.558 69.928 1.00 42.26 ? O CYS 254 A 1 ATOM 1910 C CB CYS 254 . . A 1 -17.968 48.234 68.238 1.00 29.99 ? CB CYS 254 A 1 ATOM 1911 S SG CYS 254 . . A 1 -18.232 49.996 68.077 1.00 22.76 ? SG CYS 254 A 1 ATOM 1912 N N ASN 255 . . A 1 -19.809 45.776 68.607 1.00 40.92 ? N ASN 255 A 1 ATOM 1913 C CA ASN 255 . . A 1 -19.980 44.344 68.396 1.00 40.55 ? CA ASN 255 A 1 ATOM 1914 C C ASN 255 . . A 1 -18.837 43.974 67.487 1.00 39.35 ? C ASN 255 A 1 ATOM 1915 O O ASN 255 . . A 1 -18.743 44.576 66.427 1.00 38.2 ? O ASN 255 A 1 ATOM 1916 C CB ASN 255 . . A 1 -21.341 44.116 67.707 1.00 42.22 ? CB ASN 255 A 1 ATOM 1917 C CG ASN 255 . . A 1 -21.585 42.672 67.309 1.00 42.69 ? CG ASN 255 A 1 ATOM 1918 O OD1 ASN 255 . . A 1 -20.725 41.998 66.773 1.00 44.86 ? OD1 ASN 255 A 1 ATOM 1919 N ND2 ASN 255 . . A 1 -22.792 42.190 67.567 1.00 44.25 ? ND2 ASN 255 A 1 ATOM 1920 N N LEU 256 . . A 1 -17.980 43.038 67.899 1.00 39.51 ? N LEU 256 A 1 ATOM 1921 C CA LEU 256 . . A 1 -16.841 42.692 67.051 1.00 42.33 ? CA LEU 256 A 1 ATOM 1922 C C LEU 256 . . A 1 -16.977 41.364 66.324 1.00 44.21 ? C LEU 256 A 1 ATOM 1923 O O LEU 256 . . A 1 -15.986 40.706 66.026 1.00 47.32 ? O LEU 256 A 1 ATOM 1924 C CB LEU 256 . . A 1 -15.527 42.636 67.853 1.00 43.59 ? CB LEU 256 A 1 ATOM 1925 C CG LEU 256 . . A 1 -15.167 43.899 68.662 1.00 47.1 ? CG LEU 256 A 1 ATOM 1926 C CD1 LEU 256 . . A 1 -15.667 43.837 70.112 1.00 50.25 ? CD1 LEU 256 A 1 ATOM 1927 C CD2 LEU 256 . . A 1 -13.648 44.085 68.684 1.00 49.35 ? CD2 LEU 256 A 1 ATOM 1928 N N ASN 257 . . A 1 -18.209 40.954 66.040 1.00 44.93 ? N ASN 257 A 1 ATOM 1929 C CA ASN 257 . . A 1 -18.446 39.689 65.349 1.00 45.58 ? CA ASN 257 A 1 ATOM 1930 C C ASN 257 . . A 1 -18.190 39.770 63.848 1.00 45.23 ? C ASN 257 A 1 ATOM 1931 O O ASN 257 . . A 1 -18.074 38.772 63.153 1.00 44.48 ? O ASN 257 A 1 ATOM 1932 C CB ASN 257 . . A 1 -19.885 39.220 65.621 1.00 47.18 ? CB ASN 257 A 1 ATOM 1933 N N SER 258 . . A 1 -18.108 40.983 63.317 1.00 47.53 ? N SER 258 A 1 ATOM 1934 C CA SER 258 . . A 1 -17.875 41.086 61.879 1.00 46.62 ? CA SER 258 A 1 ATOM 1935 C C SER 258 . . A 1 -17.447 42.492 61.525 1.00 45.93 ? C SER 258 A 1 ATOM 1936 O O SER 258 . . A 1 -17.716 43.454 62.239 1.00 45.45 ? O SER 258 A 1 ATOM 1937 C CB SER 258 . . A 1 -19.177 40.743 61.130 1.00 48.28 ? CB SER 258 A 1 ATOM 1938 O OG SER 258 . . A 1 -20.272 41.439 61.741 1.00 49.1 ? OG SER 258 A 1 ATOM 1939 N N ASP 259 . . A 1 -16.807 42.611 60.356 1.00 43.15 ? N ASP 259 A 1 ATOM 1940 C CA ASP 259 . . A 1 -16.392 43.960 59.967 1.00 39.16 ? CA ASP 259 A 1 ATOM 1941 C C ASP 259 . . A 1 -17.603 44.839 59.743 1.00 36.02 ? C ASP 259 A 1 ATOM 1942 O O ASP 259 . . A 1 -17.582 46.030 59.962 1.00 34.56 ? O ASP 259 A 1 ATOM 1943 C CB ASP 259 . . A 1 -15.510 44.013 58.702 1.00 37.85 ? CB ASP 259 A 1 ATOM 1944 C CG ASP 259 . . A 1 -14.228 43.207 58.821 1.00 39.63 ? CG ASP 259 A 1 ATOM 1945 O OD1 ASP 259 . . A 1 -13.947 42.697 59.903 1.00 42.63 ? OD1 ASP 259 A 1 ATOM 1946 O OD2 ASP 259 . . A 1 -13.511 43.092 57.827 1.00 40.96 ? OD2 ASP 259 A 1 ATOM 1947 N N GLU 260 . . A 1 -18.687 44.211 59.313 1.00 34.31 ? N GLU 260 A 1 ATOM 1948 C CA GLU 260 . . A 1 -19.893 44.978 59.060 1.00 34.44 ? CA GLU 260 A 1 ATOM 1949 C C GLU 260 . . A 1 -20.438 45.628 60.310 1.00 34.84 ? C GLU 260 A 1 ATOM 1950 O O GLU 260 . . A 1 -20.857 46.782 60.338 1.00 32.9 ? O GLU 260 A 1 ATOM 1951 C CB GLU 260 . . A 1 -20.997 44.034 58.553 1.00 35.01 ? CB GLU 260 A 1 ATOM 1952 N N GLU 261 . . A 1 -20.432 44.797 61.367 1.00 34.19 ? N GLU 261 A 1 ATOM 1953 C CA GLU 261 . . A 1 -20.950 45.244 62.649 1.00 32 ? CA GLU 261 A 1 ATOM 1954 C C GLU 261 . . A 1 -20.023 46.281 63.250 1.00 31.67 ? C GLU 261 A 1 ATOM 1955 O O GLU 261 . . A 1 -20.417 47.345 63.730 1.00 31.79 ? O GLU 261 A 1 ATOM 1956 C CB GLU 261 . . A 1 -21.191 44.038 63.594 1.00 35.52 ? CB GLU 261 A 1 ATOM 1957 C CG GLU 261 . . A 1 -22.578 43.336 63.399 1.00 32.88 ? CG GLU 261 A 1 ATOM 1958 N N LEU 262 . . A 1 -18.747 45.931 63.201 1.00 27.26 ? N LEU 262 A 1 ATOM 1959 C CA LEU 262 . . A 1 -17.738 46.803 63.731 1.00 23.27 ? CA LEU 262 A 1 ATOM 1960 C C LEU 262 . . A 1 -17.801 48.161 63.070 1.00 25.58 ? C LEU 262 A 1 ATOM 1961 O O LEU 262 . . A 1 -17.867 49.203 63.706 1.00 29.63 ? O LEU 262 A 1 ATOM 1962 C CB LEU 262 . . A 1 -16.390 46.126 63.490 1.00 23.67 ? CB LEU 262 A 1 ATOM 1963 C CG LEU 262 . . A 1 -15.172 46.989 63.827 1.00 24.34 ? CG LEU 262 A 1 ATOM 1964 C CD1 LEU 262 . . A 1 -15.243 47.536 65.250 1.00 31.17 ? CD1 LEU 262 A 1 ATOM 1965 C CD2 LEU 262 . . A 1 -13.881 46.193 63.629 1.00 25.63 ? CD2 LEU 262 A 1 ATOM 1966 N N ILE 263 . . A 1 -17.818 48.130 61.749 1.00 25.88 ? N ILE 263 A 1 ATOM 1967 C CA ILE 263 . . A 1 -17.847 49.358 60.975 1.00 28.49 ? CA ILE 263 A 1 ATOM 1968 C C ILE 263 . . A 1 -19.124 50.128 61.189 1.00 31.31 ? C ILE 263 A 1 ATOM 1969 O O ILE 263 . . A 1 -19.069 51.329 61.404 1.00 33.92 ? O ILE 263 A 1 ATOM 1970 C CB ILE 263 . . A 1 -17.535 49.065 59.487 1.00 24.74 ? CB ILE 263 A 1 ATOM 1971 C CG1 ILE 263 . . A 1 -16.059 48.644 59.363 1.00 22.96 ? CG1 ILE 263 A 1 ATOM 1972 C CG2 ILE 263 . . A 1 -17.839 50.236 58.544 1.00 19.49 ? CG2 ILE 263 A 1 ATOM 1973 C CD1 ILE 263 . . A 1 -15.716 48.015 58.015 1.00 19.48 ? CD1 ILE 263 A 1 ATOM 1974 N N HIS 264 . . A 1 -20.278 49.455 61.149 1.00 33.61 ? N HIS 264 A 1 ATOM 1975 C CA HIS 264 . . A 1 -21.518 50.205 61.354 1.00 38.39 ? CA HIS 264 A 1 ATOM 1976 C C HIS 264 . . A 1 -21.444 50.922 62.677 1.00 37.97 ? C HIS 264 A 1 ATOM 1977 O O HIS 264 . . A 1 -21.759 52.098 62.833 1.00 40.86 ? O HIS 264 A 1 ATOM 1978 C CB HIS 264 . . A 1 -22.772 49.289 61.292 1.00 48.98 ? CB HIS 264 A 1 ATOM 1979 C CG HIS 264 . . A 1 -23.998 49.912 61.975 1.00 61.06 ? CG HIS 264 A 1 ATOM 1980 N ND1 HIS 264 . . A 1 -24.607 51.064 61.597 1.00 64.46 ? ND1 HIS 264 A 1 ATOM 1981 C CD2 HIS 264 . . A 1 -24.674 49.438 63.133 1.00 65.12 ? CD2 HIS 264 A 1 ATOM 1982 C CE1 HIS 264 . . A 1 -25.606 51.285 62.475 1.00 66.51 ? CE1 HIS 264 A 1 ATOM 1983 N NE2 HIS 264 . . A 1 -25.661 50.319 63.410 1.00 67.54 ? NE2 HIS 264 A 1 ATOM 1984 N N CYS 265 . . A 1 -20.976 50.147 63.640 1.00 32.83 ? N CYS 265 A 1 ATOM 1985 C CA CYS 265 . . A 1 -20.856 50.683 64.969 1.00 29.03 ? CA CYS 265 A 1 ATOM 1986 C C CYS 265 . . A 1 -20.017 51.947 64.991 1.00 27.28 ? C CYS 265 A 1 ATOM 1987 O O CYS 265 . . A 1 -20.428 53.001 65.464 1.00 30.45 ? O CYS 265 A 1 ATOM 1988 C CB CYS 265 . . A 1 -20.271 49.584 65.840 1.00 29.44 ? CB CYS 265 A 1 ATOM 1989 S SG CYS 265 . . A 1 -20.203 50.034 67.584 1.00 30.11 ? SG CYS 265 A 1 ATOM 1990 N N LEU 266 . . A 1 -18.829 51.837 64.402 1.00 22.45 ? N LEU 266 A 1 ATOM 1991 C CA LEU 266 . . A 1 -17.952 52.988 64.390 1.00 20.17 ? CA LEU 266 A 1 ATOM 1992 C C LEU 266 . . A 1 -18.529 54.142 63.596 1.00 21.08 ? C LEU 266 A 1 ATOM 1993 O O LEU 266 . . A 1 -18.179 55.288 63.818 1.00 22.26 ? O LEU 266 A 1 ATOM 1994 C CB LEU 266 . . A 1 -16.566 52.593 63.860 1.00 13.8 ? CB LEU 266 A 1 ATOM 1995 C CG LEU 266 . . A 1 -15.856 51.541 64.743 1.00 9.35 ? CG LEU 266 A 1 ATOM 1996 C CD1 LEU 266 . . A 1 -14.740 50.835 63.993 1.00 6.6 ? CD1 LEU 266 A 1 ATOM 1997 C CD2 LEU 266 . . A 1 -15.281 52.153 66.026 1.00 11.99 ? CD2 LEU 266 A 1 ATOM 1998 N N ARG 267 . . A 1 -19.415 53.842 62.651 1.00 25.36 ? N ARG 267 A 1 ATOM 1999 C CA ARG 267 . . A 1 -19.995 54.917 61.850 1.00 28.09 ? CA ARG 267 A 1 ATOM 2000 C C ARG 267 . . A 1 -21.064 55.661 62.610 1.00 29 ? C ARG 267 A 1 ATOM 2001 O O ARG 267 . . A 1 -21.477 56.728 62.177 1.00 30.66 ? O ARG 267 A 1 ATOM 2002 C CB ARG 267 . . A 1 -20.549 54.436 60.474 1.00 29.47 ? CB ARG 267 A 1 ATOM 2003 C CG ARG 267 . . A 1 -19.486 53.801 59.531 1.00 29.74 ? CG ARG 267 A 1 ATOM 2004 C CD ARG 267 . . A 1 -19.493 54.271 58.048 1.00 31.57 ? CD ARG 267 A 1 ATOM 2005 N NE ARG 267 . . A 1 -20.047 53.252 57.148 1.00 29.99 ? NE ARG 267 A 1 ATOM 2006 C CZ ARG 267 . . A 1 -19.349 52.606 56.184 1.00 29.62 ? CZ ARG 267 A 1 ATOM 2007 N NH1 ARG 267 . . A 1 -18.071 52.858 55.912 1.00 21.41 ? NH1 ARG 267 A 1 ATOM 2008 N NH2 ARG 267 . . A 1 -19.958 51.667 55.468 1.00 32.91 ? NH2 ARG 267 A 1 ATOM 2009 N N GLU 268 . . A 1 -21.536 55.071 63.718 1.00 30.51 ? N GLU 268 A 1 ATOM 2010 C CA GLU 268 . . A 1 -22.578 55.737 64.515 1.00 31.71 ? CA GLU 268 A 1 ATOM 2011 C C GLU 268 . . A 1 -21.981 56.554 65.625 1.00 32.42 ? C GLU 268 A 1 ATOM 2012 O O GLU 268 . . A 1 -22.645 57.400 66.212 1.00 36.23 ? O GLU 268 A 1 ATOM 2013 C CB GLU 268 . . A 1 -23.553 54.751 65.201 1.00 32.99 ? CB GLU 268 A 1 ATOM 2014 C CG GLU 268 . . A 1 -24.478 53.994 64.216 1.00 40.92 ? CG GLU 268 A 1 ATOM 2015 N N LYS 269 . . A 1 -20.727 56.248 65.966 1.00 30.23 ? N LYS 269 A 1 ATOM 2016 C CA LYS 269 . . A 1 -20.136 57.002 67.048 1.00 28.67 ? CA LYS 269 A 1 ATOM 2017 C C LYS 269 . . A 1 -19.852 58.419 66.608 1.00 27.17 ? C LYS 269 A 1 ATOM 2018 O O LYS 269 . . A 1 -19.518 58.714 65.474 1.00 28.28 ? O LYS 269 A 1 ATOM 2019 C CB LYS 269 . . A 1 -18.853 56.308 67.490 1.00 31.35 ? CB LYS 269 A 1 ATOM 2020 C CG LYS 269 . . A 1 -19.103 54.880 67.994 1.00 35.61 ? CG LYS 269 A 1 ATOM 2021 C CD LYS 269 . . A 1 -19.619 54.834 69.447 1.00 42.51 ? CD LYS 269 A 1 ATOM 2022 C CE LYS 269 . . A 1 -19.981 53.407 69.892 1.00 46.28 ? CE LYS 269 A 1 ATOM 2023 N NZ LYS 269 . . A 1 -21.133 52.934 69.153 1.00 51.59 ? NZ LYS 269 A 1 ATOM 2024 N N LYS 270 . . A 1 -19.979 59.330 67.561 1.00 25.86 ? N LYS 270 A 1 ATOM 2025 C CA LYS 270 . . A 1 -19.709 60.724 67.236 1.00 25.82 ? CA LYS 270 A 1 ATOM 2026 C C LYS 270 . . A 1 -18.202 60.845 67.060 1.00 25.56 ? C LYS 270 A 1 ATOM 2027 O O LYS 270 . . A 1 -17.471 60.112 67.724 1.00 28.89 ? O LYS 270 A 1 ATOM 2028 C CB LYS 270 . . A 1 -20.179 61.623 68.394 1.00 29.72 ? CB LYS 270 A 1 ATOM 2029 C CG LYS 270 . . A 1 -21.486 61.133 69.055 1.00 34.57 ? CG LYS 270 A 1 ATOM 2030 N N PRO 271 . . A 1 -17.728 61.788 66.223 1.00 21.99 ? N PRO 271 A 1 ATOM 2031 C CA PRO 271 . . A 1 -16.312 61.825 65.882 1.00 19.77 ? CA PRO 271 A 1 ATOM 2032 C C PRO 271 . . A 1 -15.406 61.873 67.097 1.00 19.51 ? C PRO 271 A 1 ATOM 2033 O O PRO 271 . . A 1 -14.427 61.145 67.208 1.00 18.77 ? O PRO 271 A 1 ATOM 2034 C CB PRO 271 . . A 1 -16.150 63.032 64.951 1.00 17.86 ? CB PRO 271 A 1 ATOM 2035 C CG PRO 271 . . A 1 -17.502 63.772 64.960 1.00 19.7 ? CG PRO 271 A 1 ATOM 2036 C CD PRO 271 . . A 1 -18.527 62.824 65.588 1.00 21.39 ? CD PRO 271 A 1 ATOM 2037 N N GLN 272 . . A 1 -15.781 62.747 68.045 1.00 20.44 ? N GLN 272 A 1 ATOM 2038 C CA GLN 272 . . A 1 -14.959 62.861 69.255 1.00 20.29 ? CA GLN 272 A 1 ATOM 2039 C C GLN 272 . . A 1 -14.813 61.567 70.024 1.00 16.35 ? C GLN 272 A 1 ATOM 2040 O O GLN 272 . . A 1 -13.796 61.346 70.659 1.00 14.98 ? O GLN 272 A 1 ATOM 2041 C CB GLN 272 . . A 1 -15.424 63.988 70.206 1.00 25.23 ? CB GLN 272 A 1 ATOM 2042 C CG GLN 272 . . A 1 -14.716 65.336 69.967 1.00 35.78 ? CG GLN 272 A 1 ATOM 2043 C CD GLN 272 . . A 1 -13.264 65.246 70.428 1.00 40.78 ? CD GLN 272 A 1 ATOM 2044 O OE1 GLN 272 . . A 1 -12.922 64.449 71.287 1.00 41.42 ? OE1 GLN 272 A 1 ATOM 2045 N NE2 GLN 272 . . A 1 -12.403 66.076 69.832 1.00 43.62 ? NE2 GLN 272 A 1 ATOM 2046 N N GLU 273 . . A 1 -15.814 60.683 69.974 1.00 15.06 ? N GLU 273 A 1 ATOM 2047 C CA GLU 273 . . A 1 -15.616 59.448 70.732 1.00 16.59 ? CA GLU 273 A 1 ATOM 2048 C C GLU 273 . . A 1 -14.449 58.688 70.170 1.00 17.35 ? C GLU 273 A 1 ATOM 2049 O O GLU 273 . . A 1 -13.670 58.105 70.916 1.00 18.34 ? O GLU 273 A 1 ATOM 2050 C CB GLU 273 . . A 1 -16.839 58.526 70.737 1.00 19.35 ? CB GLU 273 A 1 ATOM 2051 C CG GLU 273 . . A 1 -17.982 59.089 71.591 1.00 26.28 ? CG GLU 273 A 1 ATOM 2052 C CD GLU 273 . . A 1 -19.280 58.340 71.341 1.00 32.07 ? CD GLU 273 A 1 ATOM 2053 O OE1 GLU 273 . . A 1 -19.991 58.685 70.392 1.00 31.44 ? OE1 GLU 273 A 1 ATOM 2054 O OE2 GLU 273 . . A 1 -19.578 57.420 72.102 1.00 35.54 ? OE2 GLU 273 A 1 ATOM 2055 N N LEU 274 . . A 1 -14.342 58.737 68.832 1.00 17.24 ? N LEU 274 A 1 ATOM 2056 C CA LEU 274 . . A 1 -13.243 58.017 68.201 1.00 16.07 ? CA LEU 274 A 1 ATOM 2057 C C LEU 274 . . A 1 -11.927 58.632 68.622 1.00 12.97 ? C LEU 274 A 1 ATOM 2058 O O LEU 274 . . A 1 -10.984 57.957 69.004 1.00 16.28 ? O LEU 274 A 1 ATOM 2059 C CB LEU 274 . . A 1 -13.388 57.989 66.664 1.00 19.09 ? CB LEU 274 A 1 ATOM 2060 C CG LEU 274 . . A 1 -14.568 57.105 66.157 1.00 21.29 ? CG LEU 274 A 1 ATOM 2061 C CD1 LEU 274 . . A 1 -15.439 57.817 65.127 1.00 18.9 ? CD1 LEU 274 A 1 ATOM 2062 C CD2 LEU 274 . . A 1 -14.099 55.763 65.575 1.00 19.75 ? CD2 LEU 274 A 1 ATOM 2063 N N ILE 275 . . A 1 -11.874 59.954 68.582 1.00 9.96 ? N ILE 275 A 1 ATOM 2064 C CA ILE 275 . . A 1 -10.621 60.576 68.970 1.00 9.89 ? CA ILE 275 A 1 ATOM 2065 C C ILE 275 . . A 1 -10.229 60.260 70.403 1.00 13.55 ? C ILE 275 A 1 ATOM 2066 O O ILE 275 . . A 1 -9.072 59.954 70.664 1.00 17.07 ? O ILE 275 A 1 ATOM 2067 C CB ILE 275 . . A 1 -10.652 62.094 68.769 1.00 11.57 ? CB ILE 275 A 1 ATOM 2068 C CG1 ILE 275 . . A 1 -11.319 62.423 67.420 1.00 2.17 ? CG1 ILE 275 A 1 ATOM 2069 C CG2 ILE 275 . . A 1 -9.236 62.708 68.908 1.00 9.05 ? CG2 ILE 275 A 1 ATOM 2070 C CD1 ILE 275 . . A 1 -11.178 63.888 67.037 1.00 6.35 ? CD1 ILE 275 A 1 ATOM 2071 N N ASP 276 . . A 1 -11.214 60.323 71.312 1.00 13.66 ? N ASP 276 A 1 ATOM 2072 C CA ASP 276 . . A 1 -10.967 60.055 72.736 1.00 9.99 ? CA ASP 276 A 1 ATOM 2073 C C ASP 276 . . A 1 -10.209 58.755 72.987 1.00 9.78 ? C ASP 276 A 1 ATOM 2074 O O ASP 276 . . A 1 -9.256 58.728 73.749 1.00 15.86 ? O ASP 276 A 1 ATOM 2075 C CB ASP 276 . . A 1 -12.268 60.066 73.579 1.00 6.67 ? CB ASP 276 A 1 ATOM 2076 C CG ASP 276 . . A 1 -12.935 61.437 73.832 1.00 13.34 ? CG ASP 276 A 1 ATOM 2077 O OD1 ASP 276 . . A 1 -12.247 62.466 73.816 1.00 11.05 ? OD1 ASP 276 A 1 ATOM 2078 O OD2 ASP 276 . . A 1 -14.149 61.465 74.080 1.00 12.5 ? OD2 ASP 276 A 1 ATOM 2079 N N VAL 277 . . A 1 -10.607 57.654 72.345 1.00 10.57 ? N VAL 277 A 1 ATOM 2080 C CA VAL 277 . . A 1 -9.861 56.422 72.639 1.00 11.18 ? CA VAL 277 A 1 ATOM 2081 C C VAL 277 . . A 1 -8.818 56.096 71.598 1.00 9.73 ? C VAL 277 A 1 ATOM 2082 O O VAL 277 . . A 1 -8.168 55.065 71.658 1.00 6.66 ? O VAL 277 A 1 ATOM 2083 C CB VAL 277 . . A 1 -10.844 55.258 72.819 1.00 12 ? CB VAL 277 A 1 ATOM 2084 C CG1 VAL 277 . . A 1 -11.716 55.499 74.059 1.00 14.32 ? CG1 VAL 277 A 1 ATOM 2085 C CG2 VAL 277 . . A 1 -11.750 55.051 71.604 1.00 14.63 ? CG2 VAL 277 A 1 ATOM 2086 N N GLU 278 . . A 1 -8.644 56.991 70.636 1.00 13.19 ? N GLU 278 A 1 ATOM 2087 C CA GLU 278 . . A 1 -7.692 56.760 69.568 1.00 15.23 ? CA GLU 278 A 1 ATOM 2088 C C GLU 278 . . A 1 -6.290 56.328 70.024 1.00 17.91 ? C GLU 278 A 1 ATOM 2089 O O GLU 278 . . A 1 -5.709 55.380 69.506 1.00 17.63 ? O GLU 278 A 1 ATOM 2090 C CB GLU 278 . . A 1 -7.666 58.018 68.686 1.00 14.05 ? CB GLU 278 A 1 ATOM 2091 C CG GLU 278 . . A 1 -6.897 57.868 67.363 1.00 22.36 ? CG GLU 278 A 1 ATOM 2092 C CD GLU 278 . . A 1 -6.148 59.113 66.886 1.00 24.06 ? CD GLU 278 A 1 ATOM 2093 O OE1 GLU 278 . . A 1 -6.613 60.233 67.110 1.00 17.72 ? OE1 GLU 278 A 1 ATOM 2094 O OE2 GLU 278 . . A 1 -5.080 58.936 66.290 1.00 29.64 ? OE2 GLU 278 A 1 ATOM 2095 N N TRP 279 . . A 1 -5.748 56.995 71.039 1.00 19.53 ? N TRP 279 A 1 ATOM 2096 C CA TRP 279 . . A 1 -4.375 56.663 71.456 1.00 23.58 ? CA TRP 279 A 1 ATOM 2097 C C TRP 279 . . A 1 -4.326 55.378 72.305 1.00 21.75 ? C TRP 279 A 1 ATOM 2098 O O TRP 279 . . A 1 -3.270 54.887 72.685 1.00 20.15 ? O TRP 279 A 1 ATOM 2099 C CB TRP 279 . . A 1 -3.626 57.911 72.073 1.00 27.83 ? CB TRP 279 A 1 ATOM 2100 C CG TRP 279 . . A 1 -3.609 59.185 71.180 1.00 45.87 ? CG TRP 279 A 1 ATOM 2101 C CD1 TRP 279 . . A 1 -4.600 59.611 70.245 1.00 51.14 ? CD1 TRP 279 A 1 ATOM 2102 C CD2 TRP 279 . . A 1 -2.638 60.215 71.124 1.00 51.75 ? CD2 TRP 279 A 1 ATOM 2103 N NE1 TRP 279 . . A 1 -4.320 60.787 69.652 1.00 49.73 ? NE1 TRP 279 A 1 ATOM 2104 C CE2 TRP 279 . . A 1 -3.129 61.217 70.139 1.00 49.88 ? CE2 TRP 279 A 1 ATOM 2105 C CE3 TRP 279 . . A 1 -1.396 60.443 71.739 1.00 58.48 ? CE3 TRP 279 A 1 ATOM 2106 C CZ2 TRP 279 . . A 1 -2.355 62.344 69.845 1.00 52.53 ? CZ2 TRP 279 A 1 ATOM 2107 C CZ3 TRP 279 . . A 1 -0.651 61.593 71.411 1.00 56.28 ? CZ3 TRP 279 A 1 ATOM 2108 C CH2 TRP 279 . . A 1 -1.121 62.532 70.477 1.00 54.43 ? CH2 TRP 279 A 1 ATOM 2109 N N ASN 280 . . A 1 -5.489 54.797 72.608 1.00 20.31 ? N ASN 280 A 1 ATOM 2110 C CA ASN 280 . . A 1 -5.433 53.582 73.429 1.00 20.08 ? CA ASN 280 A 1 ATOM 2111 C C ASN 280 . . A 1 -5.039 52.341 72.694 1.00 22.62 ? C ASN 280 A 1 ATOM 2112 O O ASN 280 . . A 1 -4.460 51.425 73.248 1.00 26.63 ? O ASN 280 A 1 ATOM 2113 C CB ASN 280 . . A 1 -6.789 53.199 74.043 1.00 20.19 ? CB ASN 280 A 1 ATOM 2114 C CG ASN 280 . . A 1 -7.137 54.098 75.195 1.00 24.84 ? CG ASN 280 A 1 ATOM 2115 O OD1 ASN 280 . . A 1 -6.304 54.823 75.717 1.00 25.2 ? OD1 ASN 280 A 1 ATOM 2116 N ND2 ASN 280 . . A 1 -8.397 54.069 75.590 1.00 28.34 ? ND2 ASN 280 A 1 ATOM 2117 N N VAL 281 . . A 1 -5.380 52.275 71.420 1.00 25.56 ? N VAL 281 A 1 ATOM 2118 C CA VAL 281 . . A 1 -5.062 51.042 70.707 1.00 24.42 ? CA VAL 281 A 1 ATOM 2119 C C VAL 281 . . A 1 -3.599 50.711 70.393 1.00 22.95 ? C VAL 281 A 1 ATOM 2120 O O VAL 281 . . A 1 -3.372 49.647 69.821 1.00 24.23 ? O VAL 281 A 1 ATOM 2121 C CB VAL 281 . . A 1 -5.906 51.000 69.425 1.00 25.83 ? CB VAL 281 A 1 ATOM 2122 C CG1 VAL 281 . . A 1 -7.411 51.111 69.722 1.00 27.99 ? CG1 VAL 281 A 1 ATOM 2123 C CG2 VAL 281 . . A 1 -5.501 52.081 68.401 1.00 30.18 ? CG2 VAL 281 A 1 ATOM 2124 N N LEU 282 . . A 1 -2.624 51.588 70.698 1.00 20.87 ? N LEU 282 A 1 ATOM 2125 C CA LEU 282 . . A 1 -1.259 51.173 70.351 1.00 23 ? CA LEU 282 A 1 ATOM 2126 C C LEU 282 . . A 1 -0.893 49.880 71.054 1.00 27.86 ? C LEU 282 A 1 ATOM 2127 O O LEU 282 . . A 1 -1.344 49.607 72.150 1.00 32.56 ? O LEU 282 A 1 ATOM 2128 C CB LEU 282 . . A 1 -0.159 52.178 70.739 1.00 21.55 ? CB LEU 282 A 1 ATOM 2129 C CG LEU 282 . . A 1 -0.144 53.460 69.926 1.00 18.06 ? CG LEU 282 A 1 ATOM 2130 C CD1 LEU 282 . . A 1 0.864 54.445 70.504 1.00 16.8 ? CD1 LEU 282 A 1 ATOM 2131 C CD2 LEU 282 . . A 1 0.197 53.174 68.463 1.00 26.92 ? CD2 LEU 282 A 1 ATOM 2132 N N PRO 283 . . A 1 -0.024 49.098 70.427 1.00 30.7 ? N PRO 283 A 1 ATOM 2133 C CA PRO 283 . . A 1 0.402 47.861 71.049 1.00 32.14 ? CA PRO 283 A 1 ATOM 2134 C C PRO 283 . . A 1 1.517 48.007 72.090 1.00 33.95 ? C PRO 283 A 1 ATOM 2135 O O PRO 283 . . A 1 1.919 47.011 72.680 1.00 36.67 ? O PRO 283 A 1 ATOM 2136 C CB PRO 283 . . A 1 0.991 47.076 69.875 1.00 30.98 ? CB PRO 283 A 1 ATOM 2137 C CG PRO 283 . . A 1 1.456 48.150 68.884 1.00 33.78 ? CG PRO 283 A 1 ATOM 2138 C CD PRO 283 . . A 1 0.527 49.340 69.104 1.00 32 ? CD PRO 283 A 1 ATOM 2139 N N PHE 284 . . A 1 2.073 49.210 72.301 1.00 33.22 ? N PHE 284 A 1 ATOM 2140 C CA PHE 284 . . A 1 3.173 49.257 73.275 1.00 33.7 ? CA PHE 284 A 1 ATOM 2141 C C PHE 284 . . A 1 3.401 50.664 73.784 1.00 31.26 ? C PHE 284 A 1 ATOM 2142 O O PHE 284 . . A 1 2.904 51.640 73.250 1.00 35.29 ? O PHE 284 A 1 ATOM 2143 C CB PHE 284 . . A 1 4.480 48.725 72.623 1.00 37.6 ? CB PHE 284 A 1 ATOM 2144 C CG PHE 284 . . A 1 4.800 49.364 71.288 1.00 35.44 ? CG PHE 284 A 1 ATOM 2145 N N ASP 285 . . A 1 4.190 50.780 74.844 1.00 27.46 ? N ASP 285 A 1 ATOM 2146 C CA ASP 285 . . A 1 4.458 52.113 75.370 1.00 27.08 ? CA ASP 285 A 1 ATOM 2147 C C ASP 285 . . A 1 5.465 52.645 74.399 1.00 24.63 ? C ASP 285 A 1 ATOM 2148 O O ASP 285 . . A 1 6.459 51.963 74.202 1.00 23.44 ? O ASP 285 A 1 ATOM 2149 C CB ASP 285 . . A 1 5.088 52.010 76.783 1.00 32.77 ? CB ASP 285 A 1 ATOM 2150 C CG ASP 285 . . A 1 4.963 53.250 77.680 1.00 36.82 ? CG ASP 285 A 1 ATOM 2151 O OD1 ASP 285 . . A 1 4.601 54.334 77.200 1.00 41.07 ? OD1 ASP 285 A 1 ATOM 2152 O OD2 ASP 285 . . A 1 5.201 53.110 78.885 1.00 39.75 ? OD2 ASP 285 A 1 ATOM 2153 N N SER 286 . . A 1 5.244 53.807 73.796 1.00 22.2 ? N SER 286 A 1 ATOM 2154 C CA SER 286 . . A 1 6.287 54.187 72.865 1.00 20.31 ? CA SER 286 A 1 ATOM 2155 C C SER 286 . . A 1 6.190 55.639 72.579 1.00 20.85 ? C SER 286 A 1 ATOM 2156 O O SER 286 . . A 1 5.215 56.291 72.907 1.00 25.15 ? O SER 286 A 1 ATOM 2157 C CB SER 286 . . A 1 6.124 53.397 71.571 1.00 22.04 ? CB SER 286 A 1 ATOM 2158 N N ILE 287 . . A 1 7.231 56.149 71.957 1.00 20.58 ? N ILE 287 A 1 ATOM 2159 C CA ILE 287 . . A 1 7.316 57.542 71.600 1.00 18.81 ? CA ILE 287 A 1 ATOM 2160 C C ILE 287 . . A 1 7.566 57.539 70.101 1.00 23.59 ? C ILE 287 A 1 ATOM 2161 O O ILE 287 . . A 1 8.253 56.669 69.584 1.00 23.54 ? O ILE 287 A 1 ATOM 2162 C CB ILE 287 . . A 1 8.386 58.168 72.526 1.00 19.4 ? CB ILE 287 A 1 ATOM 2163 C CG1 ILE 287 . . A 1 7.674 58.758 73.738 1.00 26.33 ? CG1 ILE 287 A 1 ATOM 2164 C CG2 ILE 287 . . A 1 9.381 59.180 71.969 1.00 12.5 ? CG2 ILE 287 A 1 ATOM 2165 C CD1 ILE 287 . . A 1 6.783 59.964 73.388 1.00 37.57 ? CD1 ILE 287 A 1 ATOM 2166 N N PHE 288 . . A 1 6.980 58.527 69.409 1.00 22.61 ? N PHE 288 A 1 ATOM 2167 C CA PHE 288 . . A 1 7.142 58.613 67.965 1.00 18.77 ? CA PHE 288 A 1 ATOM 2168 C C PHE 288 . . A 1 6.488 57.438 67.263 1.00 17.49 ? C PHE 288 A 1 ATOM 2169 O O PHE 288 . . A 1 7.068 56.848 66.366 1.00 18.77 ? O PHE 288 A 1 ATOM 2170 C CB PHE 288 . . A 1 8.626 58.732 67.524 1.00 18.74 ? CB PHE 288 A 1 ATOM 2171 C CG PHE 288 . . A 1 8.842 59.709 66.391 1.00 20.03 ? CG PHE 288 A 1 ATOM 2172 C CD1 PHE 288 . . A 1 7.959 59.770 65.297 1.00 18.55 ? CD1 PHE 288 A 1 ATOM 2173 C CD2 PHE 288 . . A 1 9.937 60.591 66.439 1.00 20.66 ? CD2 PHE 288 A 1 ATOM 2174 C CE1 PHE 288 . . A 1 8.162 60.724 64.286 1.00 21.85 ? CE1 PHE 288 A 1 ATOM 2175 C CE2 PHE 288 . . A 1 10.152 61.527 65.417 1.00 18.68 ? CE2 PHE 288 A 1 ATOM 2176 C CZ PHE 288 . . A 1 9.258 61.601 64.342 1.00 18.73 ? CZ PHE 288 A 1 ATOM 2177 N N ARG 289 . . A 1 5.281 57.080 67.706 1.00 13.71 ? N ARG 289 A 1 ATOM 2178 C CA ARG 289 . . A 1 4.589 55.990 67.040 1.00 10.97 ? CA ARG 289 A 1 ATOM 2179 C C ARG 289 . . A 1 3.133 56.446 67.008 1.00 13.17 ? C ARG 289 A 1 ATOM 2180 O O ARG 289 . . A 1 2.672 57.044 67.976 1.00 15.46 ? O ARG 289 A 1 ATOM 2181 C CB ARG 289 . . A 1 4.870 54.676 67.752 1.00 7.32 ? CB ARG 289 A 1 ATOM 2182 C CG ARG 289 . . A 1 5.166 53.550 66.761 1.00 10.17 ? CG ARG 289 A 1 ATOM 2183 C CD ARG 289 . . A 1 6.592 52.986 66.804 1.00 8.16 ? CD ARG 289 A 1 ATOM 2184 N NE ARG 289 . . A 1 7.610 53.993 66.528 1.00 6.44 ? NE ARG 289 A 1 ATOM 2185 C CZ ARG 289 . . A 1 8.888 53.619 66.311 1.00 7.3 ? CZ ARG 289 A 1 ATOM 2186 N NH1 ARG 289 . . A 1 9.265 52.332 66.314 1.00 9.32 ? NH1 ARG 289 A 1 ATOM 2187 N NH2 ARG 289 . . A 1 9.799 54.549 66.100 1.00 2 ? NH2 ARG 289 A 1 ATOM 2188 N N PHE 290 . . A 1 2.423 56.202 65.890 1.00 13.8 ? N PHE 290 A 1 ATOM 2189 C CA PHE 290 . . A 1 1.030 56.669 65.753 1.00 7.02 ? CA PHE 290 A 1 ATOM 2190 C C PHE 290 . . A 1 0.166 55.475 65.563 1.00 7.77 ? C PHE 290 A 1 ATOM 2191 O O PHE 290 . . A 1 0.620 54.426 65.140 1.00 8.78 ? O PHE 290 A 1 ATOM 2192 C CB PHE 290 . . A 1 0.930 57.706 64.649 1.00 5.39 ? CB PHE 290 A 1 ATOM 2193 C CG PHE 290 . . A 1 2.049 58.697 64.835 1.00 6.71 ? CG PHE 290 A 1 ATOM 2194 C CD1 PHE 290 . . A 1 2.069 59.518 65.980 1.00 9.75 ? CD1 PHE 290 A 1 ATOM 2195 C CD2 PHE 290 . . A 1 3.094 58.785 63.908 1.00 5 ? CD2 PHE 290 A 1 ATOM 2196 C CE1 PHE 290 . . A 1 3.123 60.416 66.204 1.00 12.99 ? CE1 PHE 290 A 1 ATOM 2197 C CE2 PHE 290 . . A 1 4.152 59.683 64.134 1.00 15.4 ? CE2 PHE 290 A 1 ATOM 2198 C CZ PHE 290 . . A 1 4.175 60.502 65.278 1.00 13.61 ? CZ PHE 290 A 1 ATOM 2199 N N SER 291 . . A 1 -1.106 55.638 65.857 1.00 8.32 ? N SER 291 A 1 ATOM 2200 C CA SER 291 . . A 1 -1.972 54.462 65.823 1.00 16.13 ? CA SER 291 A 1 ATOM 2201 C C SER 291 . . A 1 -2.512 54.045 64.482 1.00 17.73 ? C SER 291 A 1 ATOM 2202 O O SER 291 . . A 1 -2.336 52.912 64.051 1.00 20.12 ? O SER 291 A 1 ATOM 2203 C CB SER 291 . . A 1 -3.099 54.609 66.872 1.00 19.54 ? CB SER 291 A 1 ATOM 2204 O OG SER 291 . . A 1 -3.357 56.010 67.071 1.00 33.63 ? OG SER 291 A 1 ATOM 2205 N N PHE 292 . . A 1 -3.239 54.985 63.879 1.00 17.03 ? N PHE 292 A 1 ATOM 2206 C CA PHE 292 . . A 1 -3.854 54.779 62.570 1.00 16.67 ? CA PHE 292 A 1 ATOM 2207 C C PHE 292 . . A 1 -2.927 55.452 61.567 1.00 16.8 ? C PHE 292 A 1 ATOM 2208 O O PHE 292 . . A 1 -2.770 56.670 61.518 1.00 15.5 ? O PHE 292 A 1 ATOM 2209 C CB PHE 292 . . A 1 -5.270 55.372 62.539 1.00 17.52 ? CB PHE 292 A 1 ATOM 2210 C CG PHE 292 . . A 1 -6.134 54.657 63.543 1.00 17.08 ? CG PHE 292 A 1 ATOM 2211 C CD1 PHE 292 . . A 1 -6.500 53.322 63.309 1.00 15.4 ? CD1 PHE 292 A 1 ATOM 2212 C CD2 PHE 292 . . A 1 -6.550 55.293 64.726 1.00 18.33 ? CD2 PHE 292 A 1 ATOM 2213 C CE1 PHE 292 . . A 1 -7.267 52.620 64.249 1.00 18.53 ? CE1 PHE 292 A 1 ATOM 2214 C CE2 PHE 292 . . A 1 -7.321 54.589 65.666 1.00 17.4 ? CE2 PHE 292 A 1 ATOM 2215 C CZ PHE 292 . . A 1 -7.677 53.255 65.429 1.00 14.64 ? CZ PHE 292 A 1 ATOM 2216 N N VAL 293 . . A 1 -2.289 54.601 60.776 1.00 12.34 ? N VAL 293 A 1 ATOM 2217 C CA VAL 293 . . A 1 -1.336 55.080 59.827 1.00 8.67 ? CA VAL 293 A 1 ATOM 2218 C C VAL 293 . . A 1 -1.555 54.254 58.525 1.00 12.18 ? C VAL 293 A 1 ATOM 2219 O O VAL 293 . . A 1 -2.342 53.305 58.560 1.00 16.8 ? O VAL 293 A 1 ATOM 2220 C CB VAL 293 . . A 1 -0.041 54.883 60.652 1.00 4.33 ? CB VAL 293 A 1 ATOM 2221 C CG1 VAL 293 . . A 1 0.600 53.521 60.414 1.00 2 ? CG1 VAL 293 A 1 ATOM 2222 C CG2 VAL 293 . . A 1 0.897 56.091 60.681 1.00 2 ? CG2 VAL 293 A 1 ATOM 2223 N N PRO 294 . . A 1 -0.904 54.629 57.388 1.00 9.3 ? N PRO 294 A 1 ATOM 2224 C CA PRO 294 . . A 1 -0.938 53.815 56.186 1.00 8.79 ? CA PRO 294 A 1 ATOM 2225 C C PRO 294 . . A 1 -0.599 52.352 56.371 1.00 10.5 ? C PRO 294 A 1 ATOM 2226 O O PRO 294 . . A 1 0.323 51.972 57.076 1.00 9.56 ? O PRO 294 A 1 ATOM 2227 C CB PRO 294 . . A 1 0.094 54.478 55.268 1.00 6.8 ? CB PRO 294 A 1 ATOM 2228 C CG PRO 294 . . A 1 0.162 55.948 55.710 1.00 6.81 ? CG PRO 294 A 1 ATOM 2229 C CD PRO 294 . . A 1 -0.242 55.919 57.186 1.00 9.07 ? CD PRO 294 A 1 ATOM 2230 N N VAL 295 . . A 1 -1.359 51.520 55.684 1.00 11.41 ? N VAL 295 A 1 ATOM 2231 C CA VAL 295 . . A 1 -1.144 50.105 55.753 1.00 11.66 ? CA VAL 295 A 1 ATOM 2232 C C VAL 295 . . A 1 -0.563 49.626 54.426 1.00 11.36 ? C VAL 295 A 1 ATOM 2233 O O VAL 295 . . A 1 -0.921 50.100 53.345 1.00 15.72 ? O VAL 295 A 1 ATOM 2234 C CB VAL 295 . . A 1 -2.500 49.475 56.064 1.00 11.25 ? CB VAL 295 A 1 ATOM 2235 C CG1 VAL 295 . . A 1 -3.536 49.665 54.957 1.00 11.82 ? CG1 VAL 295 A 1 ATOM 2236 C CG2 VAL 295 . . A 1 -2.383 48.012 56.439 1.00 13.92 ? CG2 VAL 295 A 1 ATOM 2237 N N ILE 296 . . A 1 0.332 48.650 54.494 1.00 7.67 ? N ILE 296 A 1 ATOM 2238 C CA ILE 296 . . A 1 0.909 48.108 53.269 1.00 9.07 ? CA ILE 296 A 1 ATOM 2239 C C ILE 296 . . A 1 -0.113 47.067 52.819 1.00 13.22 ? C ILE 296 A 1 ATOM 2240 O O ILE 296 . . A 1 -0.081 45.901 53.170 1.00 16.51 ? O ILE 296 A 1 ATOM 2241 C CB ILE 296 . . A 1 2.320 47.588 53.556 1.00 3.19 ? CB ILE 296 A 1 ATOM 2242 C CG1 ILE 296 . . A 1 3.177 48.649 54.284 1.00 7.61 ? CG1 ILE 296 A 1 ATOM 2243 C CG2 ILE 296 . . A 1 3.046 47.123 52.298 1.00 9.21 ? CG2 ILE 296 A 1 ATOM 2244 C CD1 ILE 296 . . A 1 3.414 49.937 53.482 1.00 2 ? CD1 ILE 296 A 1 ATOM 2245 N N ASP 297 . . A 1 -1.079 47.551 52.048 1.00 17.57 ? N ASP 297 A 1 ATOM 2246 C CA ASP 297 . . A 1 -2.187 46.710 51.598 1.00 18.19 ? CA ASP 297 A 1 ATOM 2247 C C ASP 297 . . A 1 -2.087 45.968 50.305 1.00 18.63 ? C ASP 297 A 1 ATOM 2248 O O ASP 297 . . A 1 -3.040 45.291 49.965 1.00 20.4 ? O ASP 297 A 1 ATOM 2249 C CB ASP 297 . . A 1 -3.443 47.587 51.441 1.00 21.53 ? CB ASP 297 A 1 ATOM 2250 C CG ASP 297 . . A 1 -3.249 48.707 50.408 1.00 25.52 ? CG ASP 297 A 1 ATOM 2251 O OD1 ASP 297 . . A 1 -2.118 48.919 49.965 1.00 25.27 ? OD1 ASP 297 A 1 ATOM 2252 O OD2 ASP 297 . . A 1 -4.229 49.360 50.045 1.00 30.02 ? OD2 ASP 297 A 1 ATOM 2253 N N GLY 298 . . A 1 -1.035 46.149 49.527 1.00 19.76 ? N GLY 298 A 1 ATOM 2254 C CA GLY 298 . . A 1 -1.012 45.399 48.265 1.00 20.13 ? CA GLY 298 A 1 ATOM 2255 C C GLY 298 . . A 1 -1.680 46.119 47.101 1.00 21.29 ? C GLY 298 A 1 ATOM 2256 O O GLY 298 . . A 1 -1.650 45.683 45.964 1.00 21.74 ? O GLY 298 A 1 ATOM 2257 N N GLU 299 . . A 1 -2.354 47.242 47.391 1.00 24.12 ? N GLU 299 A 1 ATOM 2258 C CA GLU 299 . . A 1 -2.987 48.004 46.305 1.00 25.75 ? CA GLU 299 A 1 ATOM 2259 C C GLU 299 . . A 1 -2.149 49.253 46.134 1.00 24.4 ? C GLU 299 A 1 ATOM 2260 O O GLU 299 . . A 1 -1.330 49.372 45.239 1.00 26.48 ? O GLU 299 A 1 ATOM 2261 C CB GLU 299 . . A 1 -4.484 48.325 46.503 1.00 25.83 ? CB GLU 299 A 1 ATOM 2262 C CG GLU 299 . . A 1 -5.398 47.079 46.580 1.00 32.58 ? CG GLU 299 A 1 ATOM 2263 N N PHE 300 . . A 1 -2.350 50.184 47.083 1.00 18.19 ? N PHE 300 A 1 ATOM 2264 C CA PHE 300 . . A 1 -1.590 51.437 47.050 1.00 12.45 ? CA PHE 300 A 1 ATOM 2265 C C PHE 300 . . A 1 -0.093 51.132 46.920 1.00 11.34 ? C PHE 300 A 1 ATOM 2266 O O PHE 300 . . A 1 0.658 51.681 46.131 1.00 13.48 ? O PHE 300 A 1 ATOM 2267 C CB PHE 300 . . A 1 -1.975 52.258 48.291 1.00 7.9 ? CB PHE 300 A 1 ATOM 2268 C CG PHE 300 . . A 1 -1.758 53.743 48.144 1.00 2.53 ? CG PHE 300 A 1 ATOM 2269 C CD1 PHE 300 . . A 1 -0.450 54.264 48.217 1.00 2 ? CD1 PHE 300 A 1 ATOM 2270 C CD2 PHE 300 . . A 1 -2.854 54.617 47.978 1.00 2 ? CD2 PHE 300 A 1 ATOM 2271 C CE1 PHE 300 . . A 1 -0.238 55.646 48.138 1.00 2 ? CE1 PHE 300 A 1 ATOM 2272 C CE2 PHE 300 . . A 1 -2.636 56.001 47.897 1.00 2.42 ? CE2 PHE 300 A 1 ATOM 2273 C CZ PHE 300 . . A 1 -1.329 56.516 47.975 1.00 2 ? CZ PHE 300 A 1 ATOM 2274 N N PHE 301 . . A 1 0.338 50.182 47.740 1.00 13.91 ? N PHE 301 A 1 ATOM 2275 C CA PHE 301 . . A 1 1.728 49.748 47.685 1.00 16.4 ? CA PHE 301 A 1 ATOM 2276 C C PHE 301 . . A 1 1.552 48.355 47.154 1.00 17.78 ? C PHE 301 A 1 ATOM 2277 O O PHE 301 . . A 1 0.813 47.606 47.779 1.00 18.74 ? O PHE 301 A 1 ATOM 2278 C CB PHE 301 . . A 1 2.442 49.680 49.055 1.00 12.1 ? CB PHE 301 A 1 ATOM 2279 C CG PHE 301 . . A 1 2.334 50.999 49.759 1.00 8.05 ? CG PHE 301 A 1 ATOM 2280 C CD1 PHE 301 . . A 1 3.190 52.053 49.410 1.00 8.6 ? CD1 PHE 301 A 1 ATOM 2281 C CD2 PHE 301 . . A 1 1.335 51.199 50.731 1.00 7.13 ? CD2 PHE 301 A 1 ATOM 2282 C CE1 PHE 301 . . A 1 3.033 53.309 50.021 1.00 11.99 ? CE1 PHE 301 A 1 ATOM 2283 C CE2 PHE 301 . . A 1 1.180 52.448 51.337 1.00 7.18 ? CE2 PHE 301 A 1 ATOM 2284 C CZ PHE 301 . . A 1 2.027 53.509 50.983 1.00 6.39 ? CZ PHE 301 A 1 ATOM 2285 N N PRO 302 . . A 1 2.178 48.011 46.027 1.00 22.94 ? N PRO 302 A 1 ATOM 2286 C CA PRO 302 . . A 1 2.077 46.642 45.548 1.00 24.21 ? CA PRO 302 A 1 ATOM 2287 C C PRO 302 . . A 1 2.809 45.660 46.448 1.00 26.54 ? C PRO 302 A 1 ATOM 2288 O O PRO 302 . . A 1 2.337 44.569 46.749 1.00 30.3 ? O PRO 302 A 1 ATOM 2289 C CB PRO 302 . . A 1 2.681 46.708 44.135 1.00 22.95 ? CB PRO 302 A 1 ATOM 2290 C CG PRO 302 . . A 1 3.442 48.048 44.018 1.00 21.28 ? CG PRO 302 A 1 ATOM 2291 C CD PRO 302 . . A 1 2.862 48.938 45.116 1.00 25.04 ? CD PRO 302 A 1 ATOM 2292 N N THR 303 . . A 1 4.011 46.070 46.872 1.00 24.95 ? N THR 303 A 1 ATOM 2293 C CA THR 303 . . A 1 4.819 45.204 47.717 1.00 23.35 ? CA THR 303 A 1 ATOM 2294 C C THR 303 . . A 1 5.359 46.023 48.858 1.00 21.75 ? C THR 303 A 1 ATOM 2295 O O THR 303 . . A 1 5.061 47.188 49.080 1.00 22.57 ? O THR 303 A 1 ATOM 2296 C CB THR 303 . . A 1 5.960 44.619 46.857 1.00 24.02 ? CB THR 303 A 1 ATOM 2297 O OG1 THR 303 . . A 1 5.373 44.118 45.672 1.00 35.66 ? OG1 THR 303 A 1 ATOM 2298 C CG2 THR 303 . . A 1 6.781 43.426 47.395 1.00 32.95 ? CG2 THR 303 A 1 ATOM 2299 N N SER 304 . . A 1 6.179 45.353 49.634 1.00 19.64 ? N SER 304 A 1 ATOM 2300 C CA SER 304 . . A 1 6.777 46.036 50.737 1.00 22 ? CA SER 304 A 1 ATOM 2301 C C SER 304 . . A 1 7.647 47.171 50.223 1.00 20.4 ? C SER 304 A 1 ATOM 2302 O O SER 304 . . A 1 8.325 47.026 49.214 1.00 21.63 ? O SER 304 A 1 ATOM 2303 C CB SER 304 . . A 1 7.617 45.022 51.523 1.00 25.76 ? CB SER 304 A 1 ATOM 2304 O OG SER 304 . . A 1 8.746 44.583 50.764 1.00 28.88 ? OG SER 304 A 1 ATOM 2305 N N LEU 305 . . A 1 7.668 48.268 50.974 1.00 17.53 ? N LEU 305 A 1 ATOM 2306 C CA LEU 305 . . A 1 8.469 49.379 50.532 1.00 16.57 ? CA LEU 305 A 1 ATOM 2307 C C LEU 305 . . A 1 9.931 49.020 50.352 1.00 19.69 ? C LEU 305 A 1 ATOM 2308 O O LEU 305 . . A 1 10.656 49.623 49.579 1.00 24.75 ? O LEU 305 A 1 ATOM 2309 C CB LEU 305 . . A 1 8.384 50.527 51.537 1.00 12.69 ? CB LEU 305 A 1 ATOM 2310 C CG LEU 305 . . A 1 6.978 50.885 52.035 1.00 13 ? CG LEU 305 A 1 ATOM 2311 C CD1 LEU 305 . . A 1 7.040 52.244 52.743 1.00 15.7 ? CD1 LEU 305 A 1 ATOM 2312 C CD2 LEU 305 . . A 1 5.920 50.939 50.919 1.00 16.88 ? CD2 LEU 305 A 1 ATOM 2313 N N GLU 306 . . A 1 10.385 48.013 51.088 1.00 21.26 ? N GLU 306 A 1 ATOM 2314 C CA GLU 306 . . A 1 11.788 47.694 50.939 1.00 23.53 ? CA GLU 306 A 1 ATOM 2315 C C GLU 306 . . A 1 12.068 47.065 49.589 1.00 26.4 ? C GLU 306 A 1 ATOM 2316 O O GLU 306 . . A 1 13.099 47.362 48.988 1.00 26.99 ? O GLU 306 A 1 ATOM 2317 C CB GLU 306 . . A 1 12.304 46.861 52.115 1.00 27.54 ? CB GLU 306 A 1 ATOM 2318 C CG GLU 306 . . A 1 13.848 46.784 52.138 1.00 36.12 ? CG GLU 306 A 1 ATOM 2319 C CD GLU 306 . . A 1 14.553 48.135 52.349 1.00 42.13 ? CD GLU 306 A 1 ATOM 2320 O OE1 GLU 306 . . A 1 13.897 49.103 52.749 1.00 48.53 ? OE1 GLU 306 A 1 ATOM 2321 O OE2 GLU 306 . . A 1 15.763 48.207 52.113 1.00 41.09 ? OE2 GLU 306 A 1 ATOM 2322 N N SER 307 . . A 1 11.155 46.186 49.122 1.00 24.56 ? N SER 307 A 1 ATOM 2323 C CA SER 307 . . A 1 11.386 45.608 47.794 1.00 23.34 ? CA SER 307 A 1 ATOM 2324 C C SER 307 . . A 1 11.332 46.696 46.751 1.00 22.27 ? C SER 307 A 1 ATOM 2325 O O SER 307 . . A 1 12.171 46.808 45.879 1.00 25.5 ? O SER 307 A 1 ATOM 2326 C CB SER 307 . . A 1 10.291 44.624 47.401 1.00 25.32 ? CB SER 307 A 1 ATOM 2327 O OG SER 307 . . A 1 10.486 43.433 48.131 1.00 35.53 ? OG SER 307 A 1 ATOM 2328 N N MET 308 . . A 1 10.309 47.540 46.867 1.00 18.81 ? N MET 308 A 1 ATOM 2329 C CA MET 308 . . A 1 10.191 48.616 45.913 1.00 14.66 ? CA MET 308 A 1 ATOM 2330 C C MET 308 . . A 1 11.475 49.436 45.845 1.00 16.78 ? C MET 308 A 1 ATOM 2331 O O MET 308 . . A 1 12.003 49.676 44.766 1.00 18.54 ? O MET 308 A 1 ATOM 2332 C CB MET 308 . . A 1 8.931 49.437 46.194 1.00 10.18 ? CB MET 308 A 1 ATOM 2333 C CG MET 308 . . A 1 7.683 48.546 46.106 1.00 9.23 ? CG MET 308 A 1 ATOM 2334 S SD MET 308 . . A 1 6.168 49.530 46.289 1.00 18.45 ? SD MET 308 A 1 ATOM 2335 C CE MET 308 . . A 1 6.091 50.363 44.685 1.00 12.01 ? CE MET 308 A 1 ATOM 2336 N N LEU 309 . . A 1 11.991 49.825 47.011 1.00 16.99 ? N LEU 309 A 1 ATOM 2337 C CA LEU 309 . . A 1 13.222 50.592 46.993 1.00 17.95 ? CA LEU 309 A 1 ATOM 2338 C C LEU 309 . . A 1 14.345 49.795 46.357 1.00 17.65 ? C LEU 309 A 1 ATOM 2339 O O LEU 309 . . A 1 15.151 50.301 45.592 1.00 16.1 ? O LEU 309 A 1 ATOM 2340 C CB LEU 309 . . A 1 13.666 51.032 48.407 1.00 17.08 ? CB LEU 309 A 1 ATOM 2341 C CG LEU 309 . . A 1 12.687 52.013 49.072 1.00 19.36 ? CG LEU 309 A 1 ATOM 2342 C CD1 LEU 309 . . A 1 12.952 52.089 50.571 1.00 21.6 ? CD1 LEU 309 A 1 ATOM 2343 C CD2 LEU 309 . . A 1 12.728 53.417 48.462 1.00 21.39 ? CD2 LEU 309 A 1 ATOM 2344 N N ASN 310 . . A 1 14.386 48.511 46.680 1.00 21 ? N ASN 310 A 1 ATOM 2345 C CA ASN 310 . . A 1 15.469 47.696 46.131 1.00 24.25 ? CA ASN 310 A 1 ATOM 2346 C C ASN 310 . . A 1 15.341 47.420 44.651 1.00 23.67 ? C ASN 310 A 1 ATOM 2347 O O ASN 310 . . A 1 16.341 47.175 43.994 1.00 28.49 ? O ASN 310 A 1 ATOM 2348 C CB ASN 310 . . A 1 15.643 46.361 46.879 1.00 22.68 ? CB ASN 310 A 1 ATOM 2349 N N SER 311 . . A 1 14.126 47.470 44.120 1.00 22.33 ? N SER 311 A 1 ATOM 2350 C CA SER 311 . . A 1 13.956 47.185 42.700 1.00 20.64 ? CA SER 311 A 1 ATOM 2351 C C SER 311 . . A 1 13.793 48.386 41.819 1.00 19.56 ? C SER 311 A 1 ATOM 2352 O O SER 311 . . A 1 13.630 48.256 40.625 1.00 23.99 ? O SER 311 A 1 ATOM 2353 C CB SER 311 . . A 1 12.680 46.370 42.501 1.00 17.52 ? CB SER 311 A 1 ATOM 2354 O OG SER 311 . . A 1 12.759 45.201 43.314 1.00 28.32 ? OG SER 311 A 1 ATOM 2355 N N GLY 312 . . A 1 13.792 49.586 42.366 1.00 22.66 ? N GLY 312 A 1 ATOM 2356 C CA GLY 312 . . A 1 13.590 50.708 41.450 1.00 16.05 ? CA GLY 312 A 1 ATOM 2357 C C GLY 312 . . A 1 12.176 50.853 41.018 1.00 15.93 ? C GLY 312 A 1 ATOM 2358 O O GLY 312 . . A 1 11.823 51.512 40.050 1.00 16.26 ? O GLY 312 A 1 ATOM 2359 N N ASN 313 . . A 1 11.317 50.212 41.788 1.00 13.55 ? N ASN 313 A 1 ATOM 2360 C CA ASN 313 . . A 1 9.934 50.273 41.428 1.00 12.79 ? CA ASN 313 A 1 ATOM 2361 C C ASN 313 . . A 1 9.345 51.562 41.939 1.00 14.18 ? C ASN 313 A 1 ATOM 2362 O O ASN 313 . . A 1 8.511 51.543 42.827 1.00 17.05 ? O ASN 313 A 1 ATOM 2363 C CB ASN 313 . . A 1 9.246 49.058 42.036 1.00 9.57 ? CB ASN 313 A 1 ATOM 2364 C CG ASN 313 . . A 1 7.795 48.867 41.661 1.00 9.15 ? CG ASN 313 A 1 ATOM 2365 O OD1 ASN 313 . . A 1 7.154 47.935 42.126 1.00 17.83 ? OD1 ASN 313 A 1 ATOM 2366 N ND2 ASN 313 . . A 1 7.261 49.725 40.809 1.00 7.64 ? ND2 ASN 313 A 1 ATOM 2367 N N PHE 314 . . A 1 9.769 52.687 41.365 1.00 12.17 ? N PHE 314 A 1 ATOM 2368 C CA PHE 314 . . A 1 9.246 53.960 41.811 1.00 11.47 ? CA PHE 314 A 1 ATOM 2369 C C PHE 314 . . A 1 9.491 55.002 40.742 1.00 9.09 ? C PHE 314 A 1 ATOM 2370 O O PHE 314 . . A 1 10.292 54.813 39.841 1.00 11.88 ? O PHE 314 A 1 ATOM 2371 C CB PHE 314 . . A 1 9.927 54.378 43.142 1.00 8.27 ? CB PHE 314 A 1 ATOM 2372 C CG PHE 314 . . A 1 11.439 54.212 43.190 1.00 5.34 ? CG PHE 314 A 1 ATOM 2373 C CD1 PHE 314 . . A 1 12.275 55.125 42.522 1.00 5.5 ? CD1 PHE 314 A 1 ATOM 2374 C CD2 PHE 314 . . A 1 12.032 53.161 43.921 1.00 6.88 ? CD2 PHE 314 A 1 ATOM 2375 C CE1 PHE 314 . . A 1 13.670 55.013 42.589 1.00 5.64 ? CE1 PHE 314 A 1 ATOM 2376 C CE2 PHE 314 . . A 1 13.434 53.046 43.990 1.00 6.23 ? CE2 PHE 314 A 1 ATOM 2377 C CZ PHE 314 . . A 1 14.252 53.974 43.326 1.00 8.11 ? CZ PHE 314 A 1 ATOM 2378 N N LYS 315 . . A 1 8.780 56.117 40.865 1.00 6.19 ? N LYS 315 A 1 ATOM 2379 C CA LYS 315 . . A 1 8.949 57.212 39.930 1.00 5.55 ? CA LYS 315 A 1 ATOM 2380 C C LYS 315 . . A 1 10.401 57.689 39.991 1.00 8.59 ? C LYS 315 A 1 ATOM 2381 O O LYS 315 . . A 1 10.940 57.798 41.078 1.00 11.14 ? O LYS 315 A 1 ATOM 2382 C CB LYS 315 . . A 1 8.034 58.359 40.375 1.00 2 ? CB LYS 315 A 1 ATOM 2383 C CG LYS 315 . . A 1 7.791 59.418 39.309 1.00 2 ? CG LYS 315 A 1 ATOM 2384 C CD LYS 315 . . A 1 6.984 60.602 39.844 1.00 5.62 ? CD LYS 315 A 1 ATOM 2385 C CE LYS 315 . . A 1 7.012 61.841 38.941 1.00 2.23 ? CE LYS 315 A 1 ATOM 2386 N NZ LYS 315 . . A 1 6.314 61.584 37.702 1.00 7.21 ? NZ LYS 315 A 1 ATOM 2387 N N LYS 316 . . A 1 11.009 57.995 38.832 1.00 11.74 ? N LYS 316 A 1 ATOM 2388 C CA LYS 316 . . A 1 12.404 58.456 38.780 1.00 11.54 ? CA LYS 316 A 1 ATOM 2389 C C LYS 316 . . A 1 12.451 59.858 38.240 1.00 13.56 ? C LYS 316 A 1 ATOM 2390 O O LYS 316 . . A 1 12.348 60.074 37.049 1.00 20.69 ? O LYS 316 A 1 ATOM 2391 C CB LYS 316 . . A 1 13.171 57.521 37.864 1.00 8.26 ? CB LYS 316 A 1 ATOM 2392 C CG LYS 316 . . A 1 13.127 56.119 38.485 1.00 16.81 ? CG LYS 316 A 1 ATOM 2393 C CD LYS 316 . . A 1 13.289 54.969 37.505 1.00 20.85 ? CD LYS 316 A 1 ATOM 2394 C CE LYS 316 . . A 1 12.902 53.663 38.201 1.00 26.47 ? CE LYS 316 A 1 ATOM 2395 N NZ LYS 316 . . A 1 13.286 52.521 37.401 1.00 38.01 ? NZ LYS 316 A 1 ATOM 2396 N N THR 317 . . A 1 12.594 60.814 39.134 1.00 14.01 ? N THR 317 A 1 ATOM 2397 C CA THR 317 . . A 1 12.652 62.244 38.864 1.00 9.79 ? CA THR 317 A 1 ATOM 2398 C C THR 317 . . A 1 13.686 62.692 39.841 1.00 10.09 ? C THR 317 A 1 ATOM 2399 O O THR 317 . . A 1 14.387 61.834 40.377 1.00 14.11 ? O THR 317 A 1 ATOM 2400 C CB THR 317 . . A 1 11.268 62.826 39.158 1.00 8.4 ? CB THR 317 A 1 ATOM 2401 O OG1 THR 317 . . A 1 11.163 64.217 38.919 1.00 3.2 ? OG1 THR 317 A 1 ATOM 2402 C CG2 THR 317 . . A 1 10.726 62.508 40.561 1.00 13.38 ? CG2 THR 317 A 1 ATOM 2403 N N GLN 318 . . A 1 13.803 63.988 40.092 1.00 6.37 ? N GLN 318 A 1 ATOM 2404 C CA GLN 318 . . A 1 14.777 64.420 41.073 1.00 12.87 ? CA GLN 318 A 1 ATOM 2405 C C GLN 318 . . A 1 13.988 64.827 42.278 1.00 14.14 ? C GLN 318 A 1 ATOM 2406 O O GLN 318 . . A 1 12.856 65.269 42.127 1.00 16.56 ? O GLN 318 A 1 ATOM 2407 C CB GLN 318 . . A 1 15.678 65.574 40.599 1.00 15.58 ? CB GLN 318 A 1 ATOM 2408 C CG GLN 318 . . A 1 14.988 66.667 39.762 1.00 19.31 ? CG GLN 318 A 1 ATOM 2409 C CD GLN 318 . . A 1 14.540 66.130 38.419 1.00 22.16 ? CD GLN 318 A 1 ATOM 2410 O OE1 GLN 318 . . A 1 13.369 66.144 38.104 1.00 23.76 ? OE1 GLN 318 A 1 ATOM 2411 N NE2 GLN 318 . . A 1 15.466 65.585 37.653 1.00 23.65 ? NE2 GLN 318 A 1 ATOM 2412 N N ILE 319 . . A 1 14.601 64.668 43.460 1.00 14.51 ? N ILE 319 A 1 ATOM 2413 C CA ILE 319 . . A 1 13.962 65.028 44.715 1.00 13.89 ? CA ILE 319 A 1 ATOM 2414 C C ILE 319 . . A 1 14.935 65.892 45.481 1.00 13.76 ? C ILE 319 A 1 ATOM 2415 O O ILE 319 . . A 1 16.143 65.848 45.224 1.00 15.41 ? O ILE 319 A 1 ATOM 2416 C CB ILE 319 . . A 1 13.606 63.764 45.533 1.00 8.68 ? CB ILE 319 A 1 ATOM 2417 C CG1 ILE 319 . . A 1 14.810 62.833 45.701 1.00 9.47 ? CG1 ILE 319 A 1 ATOM 2418 C CG2 ILE 319 . . A 1 12.439 63.029 44.879 1.00 8.02 ? CG2 ILE 319 A 1 ATOM 2419 C CD1 ILE 319 . . A 1 14.535 61.645 46.616 1.00 10.02 ? CD1 ILE 319 A 1 ATOM 2420 N N LEU 320 . . A 1 14.374 66.653 46.433 1.00 12.95 ? N LEU 320 A 1 ATOM 2421 C CA LEU 320 . . A 1 15.133 67.534 47.325 1.00 13.55 ? CA LEU 320 A 1 ATOM 2422 C C LEU 320 . . A 1 14.604 67.179 48.708 1.00 16.92 ? C LEU 320 A 1 ATOM 2423 O O LEU 320 . . A 1 13.402 67.300 48.938 1.00 17.93 ? O LEU 320 A 1 ATOM 2424 C CB LEU 320 . . A 1 14.885 68.995 46.946 1.00 10.04 ? CB LEU 320 A 1 ATOM 2425 C CG LEU 320 . . A 1 15.616 70.015 47.806 1.00 2.89 ? CG LEU 320 A 1 ATOM 2426 C CD1 LEU 320 . . A 1 15.902 71.283 46.999 1.00 2 ? CD1 LEU 320 A 1 ATOM 2427 C CD2 LEU 320 . . A 1 14.777 70.365 49.034 1.00 2 ? CD2 LEU 320 A 1 ATOM 2428 N N LEU 321 . . A 1 15.471 66.724 49.628 1.00 19.13 ? N LEU 321 A 1 ATOM 2429 C CA LEU 321 . . A 1 14.983 66.334 50.959 1.00 20.76 ? CA LEU 321 A 1 ATOM 2430 C C LEU 321 . . A 1 15.948 66.716 52.073 1.00 21.85 ? C LEU 321 A 1 ATOM 2431 O O LEU 321 . . A 1 17.080 67.123 51.823 1.00 21.77 ? O LEU 321 A 1 ATOM 2432 C CB LEU 321 . . A 1 14.567 64.848 50.994 1.00 13.85 ? CB LEU 321 A 1 ATOM 2433 C CG LEU 321 . . A 1 15.662 63.771 50.878 1.00 10.01 ? CG LEU 321 A 1 ATOM 2434 C CD1 LEU 321 . . A 1 14.969 62.419 50.669 1.00 14.33 ? CD1 LEU 321 A 1 ATOM 2435 C CD2 LEU 321 . . A 1 16.697 64.033 49.786 1.00 12.34 ? CD2 LEU 321 A 1 ATOM 2436 N N GLY 322 . . A 1 15.474 66.606 53.323 1.00 20.68 ? N GLY 322 A 1 ATOM 2437 C CA GLY 322 . . A 1 16.364 66.975 54.413 1.00 21.02 ? CA GLY 322 A 1 ATOM 2438 C C GLY 322 . . A 1 15.837 66.670 55.788 1.00 20.39 ? C GLY 322 A 1 ATOM 2439 O O GLY 322 . . A 1 14.748 66.148 56.012 1.00 17.65 ? O GLY 322 A 1 ATOM 2440 N N VAL 323 . . A 1 16.676 67.039 56.737 1.00 19.21 ? N VAL 323 A 1 ATOM 2441 C CA VAL 323 . . A 1 16.454 66.802 58.135 1.00 16.39 ? CA VAL 323 A 1 ATOM 2442 C C VAL 323 . . A 1 16.833 68.060 58.918 1.00 18.43 ? C VAL 323 A 1 ATOM 2443 O O VAL 323 . . A 1 17.569 68.917 58.453 1.00 21.23 ? O VAL 323 A 1 ATOM 2444 C CB VAL 323 . . A 1 17.385 65.595 58.390 1.00 13.97 ? CB VAL 323 A 1 ATOM 2445 C CG1 VAL 323 . . A 1 18.247 65.660 59.636 1.00 22.44 ? CG1 VAL 323 A 1 ATOM 2446 C CG2 VAL 323 . . A 1 16.668 64.246 58.256 1.00 12.08 ? CG2 VAL 323 A 1 ATOM 2447 N N ASN 324 . . A 1 16.312 68.130 60.140 1.00 19.64 ? N ASN 324 A 1 ATOM 2448 C CA ASN 324 . . A 1 16.576 69.232 61.065 1.00 20.25 ? CA ASN 324 A 1 ATOM 2449 C C ASN 324 . . A 1 17.483 68.638 62.123 1.00 18.45 ? C ASN 324 A 1 ATOM 2450 O O ASN 324 . . A 1 17.417 67.451 62.429 1.00 17.84 ? O ASN 324 A 1 ATOM 2451 C CB ASN 324 . . A 1 15.325 69.717 61.812 1.00 22.56 ? CB ASN 324 A 1 ATOM 2452 C CG ASN 324 . . A 1 14.487 70.641 60.991 1.00 27.51 ? CG ASN 324 A 1 ATOM 2453 O OD1 ASN 324 . . A 1 14.739 70.895 59.826 1.00 37.47 ? OD1 ASN 324 A 1 ATOM 2454 N ND2 ASN 324 . . A 1 13.440 71.163 61.614 1.00 29.83 ? ND2 ASN 324 A 1 ATOM 2455 N N LYS 325 . . A 1 18.277 69.490 62.736 1.00 16.85 ? N LYS 325 A 1 ATOM 2456 C CA LYS 325 . . A 1 19.209 69.004 63.749 1.00 18.86 ? CA LYS 325 A 1 ATOM 2457 C C LYS 325 . . A 1 18.633 68.269 64.972 1.00 19.76 ? C LYS 325 A 1 ATOM 2458 O O LYS 325 . . A 1 19.155 67.238 65.376 1.00 22.32 ? O LYS 325 A 1 ATOM 2459 C CB LYS 325 . . A 1 20.041 70.206 64.203 1.00 19.84 ? CB LYS 325 A 1 ATOM 2460 C CG LYS 325 . . A 1 21.235 69.913 65.106 1.00 18.37 ? CG LYS 325 A 1 ATOM 2461 C CD LYS 325 . . A 1 21.879 71.216 65.602 1.00 23.69 ? CD LYS 325 A 1 ATOM 2462 C CE LYS 325 . . A 1 22.953 70.945 66.686 1.00 31.93 ? CE LYS 325 A 1 ATOM 2463 N N ASP 326 . . A 1 17.564 68.800 65.589 1.00 19 ? N ASP 326 A 1 ATOM 2464 C CA ASP 326 . . A 1 16.997 68.168 66.786 1.00 15.13 ? CA ASP 326 A 1 ATOM 2465 C C ASP 326 . . A 1 15.582 67.685 66.541 1.00 15.41 ? C ASP 326 A 1 ATOM 2466 O O ASP 326 . . A 1 14.554 68.246 66.915 1.00 17.38 ? O ASP 326 A 1 ATOM 2467 C CB ASP 326 . . A 1 17.045 69.147 67.964 1.00 14.86 ? CB ASP 326 A 1 ATOM 2468 C CG ASP 326 . . A 1 18.481 69.585 68.202 1.00 15.21 ? CG ASP 326 A 1 ATOM 2469 O OD1 ASP 326 . . A 1 19.246 68.787 68.744 1.00 12.3 ? OD1 ASP 326 A 1 ATOM 2470 O OD2 ASP 326 . . A 1 18.837 70.705 67.836 1.00 17.21 ? OD2 ASP 326 A 1 ATOM 2471 N N GLU 327 . . A 1 15.548 66.544 65.869 1.00 15.52 ? N GLU 327 A 1 ATOM 2472 C CA GLU 327 . . A 1 14.229 66.004 65.564 1.00 13.42 ? CA GLU 327 A 1 ATOM 2473 C C GLU 327 . . A 1 13.532 65.379 66.751 1.00 10.57 ? C GLU 327 A 1 ATOM 2474 O O GLU 327 . . A 1 12.316 65.300 66.771 1.00 9.81 ? O GLU 327 A 1 ATOM 2475 C CB GLU 327 . . A 1 14.333 64.889 64.496 1.00 17.15 ? CB GLU 327 A 1 ATOM 2476 C CG GLU 327 . . A 1 14.964 65.334 63.166 1.00 18.52 ? CG GLU 327 A 1 ATOM 2477 C CD GLU 327 . . A 1 13.970 66.056 62.282 1.00 19.62 ? CD GLU 327 A 1 ATOM 2478 O OE1 GLU 327 . . A 1 12.931 66.484 62.781 1.00 21.93 ? OE1 GLU 327 A 1 ATOM 2479 O OE2 GLU 327 . . A 1 14.237 66.179 61.090 1.00 16.45 ? OE2 GLU 327 A 1 ATOM 2480 N N GLY 328 . . A 1 14.326 64.899 67.718 1.00 11.45 ? N GLY 328 A 1 ATOM 2481 C CA GLY 328 . . A 1 13.742 64.223 68.891 1.00 9.29 ? CA GLY 328 A 1 ATOM 2482 C C GLY 328 . . A 1 13.019 65.075 69.925 1.00 5.98 ? C GLY 328 A 1 ATOM 2483 O O GLY 328 . . A 1 11.947 64.733 70.402 1.00 5.07 ? O GLY 328 A 1 ATOM 2484 N N SER 329 . . A 1 13.605 66.213 70.250 1.00 4.05 ? N SER 329 A 1 ATOM 2485 C CA SER 329 . . A 1 13.070 67.137 71.237 1.00 6.39 ? CA SER 329 A 1 ATOM 2486 C C SER 329 . . A 1 11.602 67.111 71.523 1.00 9.36 ? C SER 329 A 1 ATOM 2487 O O SER 329 . . A 1 11.178 66.831 72.631 1.00 15.58 ? O SER 329 A 1 ATOM 2488 C CB SER 329 . . A 1 13.402 68.587 70.876 1.00 4.71 ? CB SER 329 A 1 ATOM 2489 O OG SER 329 . . A 1 14.743 68.550 70.442 1.00 15.15 ? OG SER 329 A 1 ATOM 2490 N N PHE 330 . . A 1 10.831 67.435 70.503 1.00 10.03 ? N PHE 330 A 1 ATOM 2491 C CA PHE 330 . . A 1 9.388 67.504 70.670 1.00 9.24 ? CA PHE 330 A 1 ATOM 2492 C C PHE 330 . . A 1 8.801 66.222 71.233 1.00 11.37 ? C PHE 330 A 1 ATOM 2493 O O PHE 330 . . A 1 7.995 66.250 72.151 1.00 14.67 ? O PHE 330 A 1 ATOM 2494 C CB PHE 330 . . A 1 8.797 67.941 69.310 1.00 9.9 ? CB PHE 330 A 1 ATOM 2495 C CG PHE 330 . . A 1 7.361 67.570 69.090 1.00 5.23 ? CG PHE 330 A 1 ATOM 2496 C CD1 PHE 330 . . A 1 6.355 68.074 69.932 1.00 7.49 ? CD1 PHE 330 A 1 ATOM 2497 C CD2 PHE 330 . . A 1 7.029 66.699 68.050 1.00 2 ? CD2 PHE 330 A 1 ATOM 2498 C CE1 PHE 330 . . A 1 5.016 67.694 69.746 1.00 5.45 ? CE1 PHE 330 A 1 ATOM 2499 C CE2 PHE 330 . . A 1 5.702 66.309 67.869 1.00 6.92 ? CE2 PHE 330 A 1 ATOM 2500 C CZ PHE 330 . . A 1 4.692 66.803 68.719 1.00 7.06 ? CZ PHE 330 A 1 ATOM 2501 N N PHE 331 . . A 1 9.253 65.093 70.703 1.00 10.22 ? N PHE 331 A 1 ATOM 2502 C CA PHE 331 . . A 1 8.704 63.827 71.186 1.00 9.49 ? CA PHE 331 A 1 ATOM 2503 C C PHE 331 . . A 1 9.104 63.550 72.605 1.00 10.53 ? C PHE 331 A 1 ATOM 2504 O O PHE 331 . . A 1 8.302 63.082 73.401 1.00 18.03 ? O PHE 331 A 1 ATOM 2505 C CB PHE 331 . . A 1 9.108 62.653 70.283 1.00 5.51 ? CB PHE 331 A 1 ATOM 2506 C CG PHE 331 . . A 1 8.718 62.957 68.870 1.00 7.87 ? CG PHE 331 A 1 ATOM 2507 C CD1 PHE 331 . . A 1 9.586 63.696 68.044 1.00 9.94 ? CD1 PHE 331 A 1 ATOM 2508 C CD2 PHE 331 . . A 1 7.436 62.607 68.414 1.00 7.15 ? CD2 PHE 331 A 1 ATOM 2509 C CE1 PHE 331 . . A 1 9.155 64.126 66.787 1.00 9.44 ? CE1 PHE 331 A 1 ATOM 2510 C CE2 PHE 331 . . A 1 7.007 63.035 67.154 1.00 9.46 ? CE2 PHE 331 A 1 ATOM 2511 C CZ PHE 331 . . A 1 7.863 63.800 66.344 1.00 11.59 ? CZ PHE 331 A 1 ATOM 2512 N N LEU 332 . . A 1 10.375 63.847 72.918 1.00 9.05 ? N LEU 332 A 1 ATOM 2513 C CA LEU 332 . . A 1 10.840 63.607 74.285 1.00 7.07 ? CA LEU 332 A 1 ATOM 2514 C C LEU 332 . . A 1 10.027 64.468 75.245 1.00 7.31 ? C LEU 332 A 1 ATOM 2515 O O LEU 332 . . A 1 9.320 63.979 76.117 1.00 5.4 ? O LEU 332 A 1 ATOM 2516 C CB LEU 332 . . A 1 12.349 63.825 74.423 1.00 2 ? CB LEU 332 A 1 ATOM 2517 C CG LEU 332 . . A 1 13.172 62.733 73.743 1.00 2 ? CG LEU 332 A 1 ATOM 2518 C CD1 LEU 332 . . A 1 14.622 63.164 73.595 1.00 2 ? CD1 LEU 332 A 1 ATOM 2519 C CD2 LEU 332 . . A 1 13.094 61.403 74.488 1.00 2 ? CD2 LEU 332 A 1 ATOM 2520 N N LEU 333 . . A 1 10.102 65.774 75.008 1.00 4.82 ? N LEU 333 A 1 ATOM 2521 C CA LEU 333 . . A 1 9.359 66.732 75.799 1.00 4.67 ? CA LEU 333 A 1 ATOM 2522 C C LEU 333 . . A 1 7.899 66.344 76.002 1.00 6.42 ? C LEU 333 A 1 ATOM 2523 O O LEU 333 . . A 1 7.330 66.523 77.071 1.00 13.53 ? O LEU 333 A 1 ATOM 2524 C CB LEU 333 . . A 1 9.460 68.073 75.079 1.00 6.73 ? CB LEU 333 A 1 ATOM 2525 C CG LEU 333 . . A 1 8.757 69.310 75.682 1.00 8.9 ? CG LEU 333 A 1 ATOM 2526 C CD1 LEU 333 . . A 1 7.382 69.539 75.101 1.00 9.01 ? CD1 LEU 333 A 1 ATOM 2527 C CD2 LEU 333 . . A 1 8.713 69.365 77.212 1.00 12.87 ? CD2 LEU 333 A 1 ATOM 2528 N N TYR 334 . . A 1 7.280 65.785 74.975 1.00 6.07 ? N TYR 334 A 1 ATOM 2529 C CA TYR 334 . . A 1 5.871 65.437 75.152 1.00 6.57 ? CA TYR 334 A 1 ATOM 2530 C C TYR 334 . . A 1 5.629 64.108 75.786 1.00 6.32 ? C TYR 334 A 1 ATOM 2531 O O TYR 334 . . A 1 4.517 63.901 76.249 1.00 8.62 ? O TYR 334 A 1 ATOM 2532 C CB TYR 334 . . A 1 5.054 65.477 73.835 1.00 5.74 ? CB TYR 334 A 1 ATOM 2533 C CG TYR 334 . . A 1 4.521 66.852 73.512 1.00 2 ? CG TYR 334 A 1 ATOM 2534 C CD1 TYR 334 . . A 1 5.409 67.907 73.254 1.00 2 ? CD1 TYR 334 A 1 ATOM 2535 C CD2 TYR 334 . . A 1 3.137 67.079 73.460 1.00 2 ? CD2 TYR 334 A 1 ATOM 2536 C CE1 TYR 334 . . A 1 4.912 69.181 72.946 1.00 5.08 ? CE1 TYR 334 A 1 ATOM 2537 C CE2 TYR 334 . . A 1 2.633 68.349 73.155 1.00 2 ? CE2 TYR 334 A 1 ATOM 2538 C CZ TYR 334 . . A 1 3.521 69.399 72.890 1.00 4.53 ? CZ TYR 334 A 1 ATOM 2539 O OH TYR 334 . . A 1 3.049 70.651 72.554 1.00 11.53 ? OH TYR 334 A 1 ATOM 2540 N N GLY 335 . . A 1 6.595 63.194 75.819 1.00 6.87 ? N GLY 335 A 1 ATOM 2541 C CA GLY 335 . . A 1 6.176 61.960 76.480 1.00 7.35 ? CA GLY 335 A 1 ATOM 2542 C C GLY 335 . . A 1 7.252 61.095 77.070 1.00 9.23 ? C GLY 335 A 1 ATOM 2543 O O GLY 335 . . A 1 7.053 59.912 77.296 1.00 7.96 ? O GLY 335 A 1 ATOM 2544 N N ALA 336 . . A 1 8.413 61.661 77.332 1.00 10.09 ? N ALA 336 A 1 ATOM 2545 C CA ALA 336 . . A 1 9.487 60.899 77.920 1.00 11.9 ? CA ALA 336 A 1 ATOM 2546 C C ALA 336 . . A 1 9.673 61.485 79.315 1.00 15.96 ? C ALA 336 A 1 ATOM 2547 O O ALA 336 . . A 1 9.580 62.702 79.500 1.00 18.28 ? O ALA 336 A 1 ATOM 2548 C CB ALA 336 . . A 1 10.768 61.057 77.107 1.00 15.83 ? CB ALA 336 A 1 ATOM 2549 N N PRO 337 . . A 1 9.904 60.610 80.308 1.00 15.53 ? N PRO 337 A 1 ATOM 2550 C CA PRO 337 . . A 1 9.985 61.082 81.683 1.00 14.25 ? CA PRO 337 A 1 ATOM 2551 C C PRO 337 . . A 1 11.283 61.808 82.017 1.00 15.93 ? C PRO 337 A 1 ATOM 2552 O O PRO 337 . . A 1 12.366 61.243 81.891 1.00 15.63 ? O PRO 337 A 1 ATOM 2553 C CB PRO 337 . . A 1 9.910 59.789 82.500 1.00 16.93 ? CB PRO 337 A 1 ATOM 2554 C CG PRO 337 . . A 1 10.331 58.651 81.553 1.00 17.25 ? CG PRO 337 A 1 ATOM 2555 C CD PRO 337 . . A 1 9.995 59.158 80.154 1.00 17.55 ? CD PRO 337 A 1 ATOM 2556 N N GLY 338 . . A 1 11.154 63.059 82.479 1.00 14.88 ? N GLY 338 A 1 ATOM 2557 C CA GLY 338 . . A 1 12.336 63.815 82.855 1.00 14.54 ? CA GLY 338 A 1 ATOM 2558 C C GLY 338 . . A 1 12.454 65.113 82.127 1.00 17.81 ? C GLY 338 A 1 ATOM 2559 O O GLY 338 . . A 1 13.127 66.053 82.554 1.00 22.81 ? O GLY 338 A 1 ATOM 2560 N N PHE 339 . . A 1 11.757 65.184 80.999 1.00 19.32 ? N PHE 339 A 1 ATOM 2561 C CA PHE 339 . . A 1 11.838 66.393 80.199 1.00 13.96 ? CA PHE 339 A 1 ATOM 2562 C C PHE 339 . . A 1 10.696 67.272 80.539 1.00 13.96 ? C PHE 339 A 1 ATOM 2563 O O PHE 339 . . A 1 9.606 66.770 80.776 1.00 22.31 ? O PHE 339 A 1 ATOM 2564 C CB PHE 339 . . A 1 11.708 66.044 78.717 1.00 10.64 ? CB PHE 339 A 1 ATOM 2565 C CG PHE 339 . . A 1 12.837 65.169 78.270 1.00 3.88 ? CG PHE 339 A 1 ATOM 2566 C CD1 PHE 339 . . A 1 12.760 63.776 78.437 1.00 2.63 ? CD1 PHE 339 A 1 ATOM 2567 C CD2 PHE 339 . . A 1 13.967 65.743 77.680 1.00 2 ? CD2 PHE 339 A 1 ATOM 2568 C CE1 PHE 339 . . A 1 13.811 62.968 78.001 1.00 2.88 ? CE1 PHE 339 A 1 ATOM 2569 C CE2 PHE 339 . . A 1 15.001 64.936 77.218 1.00 2 ? CE2 PHE 339 A 1 ATOM 2570 C CZ PHE 339 . . A 1 14.928 63.553 77.384 1.00 2 ? CZ PHE 339 A 1 ATOM 2571 N N SER 340 . . A 1 10.907 68.570 80.551 1.00 5.93 ? N SER 340 A 1 ATOM 2572 C CA SER 340 . . A 1 9.788 69.412 80.861 1.00 8.24 ? CA SER 340 A 1 ATOM 2573 C C SER 340 . . A 1 10.176 70.702 80.211 1.00 9.54 ? C SER 340 A 1 ATOM 2574 O O SER 340 . . A 1 11.351 71.018 80.104 1.00 12.25 ? O SER 340 A 1 ATOM 2575 C CB SER 340 . . A 1 9.520 69.474 82.370 1.00 13.24 ? CB SER 340 A 1 ATOM 2576 O OG SER 340 . . A 1 10.769 69.483 83.055 1.00 20.34 ? OG SER 340 A 1 ATOM 2577 N N LYS 341 . . A 1 9.165 71.447 79.776 1.00 8.55 ? N LYS 341 A 1 ATOM 2578 C CA LYS 341 . . A 1 9.393 72.688 79.084 1.00 6.09 ? CA LYS 341 A 1 ATOM 2579 C C LYS 341 . . A 1 10.149 73.771 79.809 1.00 10.8 ? C LYS 341 A 1 ATOM 2580 O O LYS 341 . . A 1 10.918 74.490 79.193 1.00 16.03 ? O LYS 341 A 1 ATOM 2581 C CB LYS 341 . . A 1 8.028 73.295 78.730 1.00 8.3 ? CB LYS 341 A 1 ATOM 2582 C CG LYS 341 . . A 1 8.154 74.489 77.781 1.00 12.38 ? CG LYS 341 A 1 ATOM 2583 C CD LYS 341 . . A 1 6.811 75.078 77.352 1.00 17.57 ? CD LYS 341 A 1 ATOM 2584 C CE LYS 341 . . A 1 6.425 76.349 78.108 1.00 20.78 ? CE LYS 341 A 1 ATOM 2585 N NZ LYS 341 . . A 1 5.582 75.995 79.230 1.00 27.83 ? NZ LYS 341 A 1 ATOM 2586 N N ASP 342 . . A 1 9.896 73.931 81.115 1.00 11.84 ? N ASP 342 A 1 ATOM 2587 C CA ASP 342 . . A 1 10.561 75.064 81.769 1.00 10.44 ? CA ASP 342 A 1 ATOM 2588 C C ASP 342 . . A 1 11.803 74.749 82.550 1.00 11.23 ? C ASP 342 A 1 ATOM 2589 O O ASP 342 . . A 1 12.316 75.581 83.279 1.00 11.16 ? O ASP 342 A 1 ATOM 2590 C CB ASP 342 . . A 1 9.553 75.748 82.683 1.00 13.39 ? CB ASP 342 A 1 ATOM 2591 C CG ASP 342 . . A 1 8.298 76.132 81.915 1.00 18.79 ? CG ASP 342 A 1 ATOM 2592 O OD1 ASP 342 . . A 1 8.437 76.553 80.772 1.00 19.02 ? OD1 ASP 342 A 1 ATOM 2593 O OD2 ASP 342 . . A 1 7.189 76.011 82.446 1.00 26.74 ? OD2 ASP 342 A 1 ATOM 2594 N N SER 343 . . A 1 12.270 73.537 82.398 1.00 12.35 ? N SER 343 A 1 ATOM 2595 C CA SER 343 . . A 1 13.432 73.038 83.083 1.00 13.1 ? CA SER 343 A 1 ATOM 2596 C C SER 343 . . A 1 14.442 72.800 81.979 1.00 14.58 ? C SER 343 A 1 ATOM 2597 O O SER 343 . . A 1 14.082 72.847 80.821 1.00 22.87 ? O SER 343 A 1 ATOM 2598 C CB SER 343 . . A 1 12.901 71.703 83.628 1.00 9.72 ? CB SER 343 A 1 ATOM 2599 O OG SER 343 . . A 1 13.862 70.896 84.288 1.00 24.12 ? OG SER 343 A 1 ATOM 2600 N N GLU 344 . . A 1 15.701 72.514 82.304 1.00 12.45 ? N GLU 344 A 1 ATOM 2601 C CA GLU 344 . . A 1 16.664 72.234 81.208 1.00 12.6 ? CA GLU 344 A 1 ATOM 2602 C C GLU 344 . . A 1 16.839 70.723 81.029 1.00 14.76 ? C GLU 344 A 1 ATOM 2603 O O GLU 344 . . A 1 17.855 70.186 80.595 1.00 12.18 ? O GLU 344 A 1 ATOM 2604 C CB GLU 344 . . A 1 18.042 72.927 81.380 1.00 16.85 ? CB GLU 344 A 1 ATOM 2605 C CG GLU 344 . . A 1 18.786 72.592 82.679 1.00 22.04 ? CG GLU 344 A 1 ATOM 2606 N N SER 345 . . A 1 15.812 70.055 81.504 1.00 14.52 ? N SER 345 A 1 ATOM 2607 C CA SER 345 . . A 1 15.761 68.621 81.409 1.00 17.55 ? CA SER 345 A 1 ATOM 2608 C C SER 345 . . A 1 17.032 67.777 81.415 1.00 20.59 ? C SER 345 A 1 ATOM 2609 O O SER 345 . . A 1 17.349 67.167 80.404 1.00 21.82 ? O SER 345 A 1 ATOM 2610 C CB SER 345 . . A 1 14.978 68.355 80.137 1.00 16.43 ? CB SER 345 A 1 ATOM 2611 O OG SER 345 . . A 1 13.731 69.049 80.314 1.00 18.13 ? OG SER 345 A 1 ATOM 2612 N N LYS 346 . . A 1 17.716 67.723 82.579 1.00 21.86 ? N LYS 346 A 1 ATOM 2613 C CA LYS 346 . . A 1 18.910 66.879 82.705 1.00 23.77 ? CA LYS 346 A 1 ATOM 2614 C C LYS 346 . . A 1 18.369 65.497 83.043 1.00 25 ? C LYS 346 A 1 ATOM 2615 O O LYS 346 . . A 1 17.660 65.332 84.033 1.00 29.16 ? O LYS 346 A 1 ATOM 2616 C CB LYS 346 . . A 1 19.810 67.439 83.801 1.00 24.4 ? CB LYS 346 A 1 ATOM 2617 C CG LYS 346 . . A 1 20.523 68.699 83.294 1.00 33.23 ? CG LYS 346 A 1 ATOM 2618 C CD LYS 346 . . A 1 21.118 69.581 84.404 1.00 39.97 ? CD LYS 346 A 1 ATOM 2619 C CE LYS 346 . . A 1 22.034 70.688 83.836 1.00 45.95 ? CE LYS 346 A 1 ATOM 2620 N NZ LYS 346 . . A 1 21.742 71.993 84.410 1.00 51.42 ? NZ LYS 346 A 1 ATOM 2621 N N ILE 347 . . A 1 18.678 64.494 82.229 1.00 25.23 ? N ILE 347 A 1 ATOM 2622 C CA ILE 347 . . A 1 18.097 63.181 82.513 1.00 24.86 ? CA ILE 347 A 1 ATOM 2623 C C ILE 347 . . A 1 19.087 62.314 83.248 1.00 24.84 ? C ILE 347 A 1 ATOM 2624 O O ILE 347 . . A 1 20.276 62.293 82.982 1.00 25.36 ? O ILE 347 A 1 ATOM 2625 C CB ILE 347 . . A 1 17.521 62.564 81.206 1.00 20.35 ? CB ILE 347 A 1 ATOM 2626 C CG1 ILE 347 . . A 1 16.094 63.087 80.926 1.00 19.69 ? CG1 ILE 347 A 1 ATOM 2627 C CG2 ILE 347 . . A 1 17.475 61.029 81.185 1.00 18.16 ? CG2 ILE 347 A 1 ATOM 2628 C CD1 ILE 347 . . A 1 15.975 64.597 80.697 1.00 12.3 ? CD1 ILE 347 A 1 ATOM 2629 N N SER 348 . . A 1 18.517 61.576 84.190 1.00 22.6 ? N SER 348 A 1 ATOM 2630 C CA SER 348 . . A 1 19.280 60.669 85.023 1.00 22.96 ? CA SER 348 A 1 ATOM 2631 C C SER 348 . . A 1 19.473 59.374 84.291 1.00 25.12 ? C SER 348 A 1 ATOM 2632 O O SER 348 . . A 1 18.705 59.101 83.376 1.00 29.86 ? O SER 348 A 1 ATOM 2633 C CB SER 348 . . A 1 18.412 60.381 86.270 1.00 22.94 ? CB SER 348 A 1 ATOM 2634 O OG SER 348 . . A 1 17.043 60.109 85.921 1.00 21.81 ? OG SER 348 A 1 ATOM 2635 N N ARG 349 . . A 1 20.421 58.520 84.727 1.00 26.78 ? N ARG 349 A 1 ATOM 2636 C CA ARG 349 . . A 1 20.509 57.267 83.982 1.00 26.44 ? CA ARG 349 A 1 ATOM 2637 C C ARG 349 . . A 1 19.252 56.469 84.092 1.00 23.3 ? C ARG 349 A 1 ATOM 2638 O O ARG 349 . . A 1 18.958 55.655 83.241 1.00 23.92 ? O ARG 349 A 1 ATOM 2639 C CB ARG 349 . . A 1 21.692 56.337 84.303 1.00 28.34 ? CB ARG 349 A 1 ATOM 2640 C CG ARG 349 . . A 1 23.027 56.810 83.672 1.00 39.36 ? CG ARG 349 A 1 ATOM 2641 C CD ARG 349 . . A 1 23.038 57.123 82.138 1.00 42.13 ? CD ARG 349 A 1 ATOM 2642 N NE ARG 349 . . A 1 23.855 56.244 81.299 1.00 42.13 ? NE ARG 349 A 1 ATOM 2643 C CZ ARG 349 . . A 1 23.557 54.954 81.069 1.00 43.18 ? CZ ARG 349 A 1 ATOM 2644 N NH1 ARG 349 . . A 1 22.555 54.338 81.691 1.00 44.85 ? NH1 ARG 349 A 1 ATOM 2645 N NH2 ARG 349 . . A 1 24.288 54.268 80.201 1.00 43.64 ? NH2 ARG 349 A 1 ATOM 2646 N N GLU 350 . . A 1 18.488 56.699 85.144 1.00 26.9 ? N GLU 350 A 1 ATOM 2647 C CA GLU 350 . . A 1 17.263 55.911 85.222 1.00 31.45 ? CA GLU 350 A 1 ATOM 2648 C C GLU 350 . . A 1 16.301 56.334 84.127 1.00 30.75 ? C GLU 350 A 1 ATOM 2649 O O GLU 350 . . A 1 15.825 55.539 83.332 1.00 33.01 ? O GLU 350 A 1 ATOM 2650 C CB GLU 350 . . A 1 16.599 55.970 86.622 1.00 35.7 ? CB GLU 350 A 1 ATOM 2651 C CG GLU 350 . . A 1 15.595 54.810 86.857 1.00 42.44 ? CG GLU 350 A 1 ATOM 2652 N N ASP 351 . . A 1 16.039 57.637 84.077 1.00 29.4 ? N ASP 351 A 1 ATOM 2653 C CA ASP 351 . . A 1 15.114 58.079 83.044 1.00 28.05 ? CA ASP 351 A 1 ATOM 2654 C C ASP 351 . . A 1 15.675 57.927 81.642 1.00 27.22 ? C ASP 351 A 1 ATOM 2655 O O ASP 351 . . A 1 14.950 57.870 80.655 1.00 30.6 ? O ASP 351 A 1 ATOM 2656 C CB ASP 351 . . A 1 14.650 59.510 83.302 1.00 28.99 ? CB ASP 351 A 1 ATOM 2657 C CG ASP 351 . . A 1 13.711 59.620 84.492 1.00 28.45 ? CG ASP 351 A 1 ATOM 2658 O OD1 ASP 351 . . A 1 12.964 58.665 84.744 1.00 26.02 ? OD1 ASP 351 A 1 ATOM 2659 O OD2 ASP 351 . . A 1 13.732 60.665 85.149 1.00 27.93 ? OD2 ASP 351 A 1 ATOM 2660 N N PHE 352 . . A 1 17.001 57.870 81.560 1.00 24.01 ? N PHE 352 A 1 ATOM 2661 C CA PHE 352 . . A 1 17.655 57.687 80.279 1.00 19.62 ? CA PHE 352 A 1 ATOM 2662 C C PHE 352 . . A 1 17.260 56.333 79.769 1.00 19.15 ? C PHE 352 A 1 ATOM 2663 O O PHE 352 . . A 1 16.744 56.171 78.675 1.00 25.45 ? O PHE 352 A 1 ATOM 2664 C CB PHE 352 . . A 1 19.180 57.737 80.436 1.00 18.2 ? CB PHE 352 A 1 ATOM 2665 C CG PHE 352 . . A 1 19.923 57.384 79.172 1.00 18.83 ? CG PHE 352 A 1 ATOM 2666 C CD1 PHE 352 . . A 1 20.242 58.377 78.231 1.00 21.32 ? CD1 PHE 352 A 1 ATOM 2667 C CD2 PHE 352 . . A 1 20.326 56.058 78.941 1.00 15.96 ? CD2 PHE 352 A 1 ATOM 2668 C CE1 PHE 352 . . A 1 20.986 58.048 77.086 1.00 21.96 ? CE1 PHE 352 A 1 ATOM 2669 C CE2 PHE 352 . . A 1 21.057 55.728 77.794 1.00 14.3 ? CE2 PHE 352 A 1 ATOM 2670 C CZ PHE 352 . . A 1 21.399 56.724 76.869 1.00 18.25 ? CZ PHE 352 A 1 ATOM 2671 N N MET 353 . . A 1 17.487 55.335 80.612 1.00 17.09 ? N MET 353 A 1 ATOM 2672 C CA MET 353 . . A 1 17.134 53.996 80.193 1.00 18.52 ? CA MET 353 A 1 ATOM 2673 C C MET 353 . . A 1 15.644 53.840 79.978 1.00 20.49 ? C MET 353 A 1 ATOM 2674 O O MET 353 . . A 1 15.198 53.013 79.189 1.00 19.81 ? O MET 353 A 1 ATOM 2675 C CB MET 353 . . A 1 17.754 52.953 81.110 1.00 19.65 ? CB MET 353 A 1 ATOM 2676 C CG MET 353 . . A 1 19.295 53.119 81.050 1.00 18.12 ? CG MET 353 A 1 ATOM 2677 N N SER 354 . . A 1 14.859 54.645 80.703 1.00 22.71 ? N SER 354 A 1 ATOM 2678 C CA SER 354 . . A 1 13.424 54.538 80.475 1.00 25.84 ? CA SER 354 A 1 ATOM 2679 C C SER 354 . . A 1 13.094 55.109 79.090 1.00 25.87 ? C SER 354 A 1 ATOM 2680 O O SER 354 . . A 1 12.221 54.666 78.352 1.00 28.42 ? O SER 354 A 1 ATOM 2681 C CB SER 354 . . A 1 12.633 55.339 81.526 1.00 27.61 ? CB SER 354 A 1 ATOM 2682 O OG SER 354 . . A 1 13.050 55.077 82.868 1.00 35.58 ? OG SER 354 A 1 ATOM 2683 N N GLY 355 . . A 1 13.847 56.145 78.754 1.00 23.04 ? N GLY 355 A 1 ATOM 2684 C CA GLY 355 . . A 1 13.632 56.789 77.491 1.00 20.76 ? CA GLY 355 A 1 ATOM 2685 C C GLY 355 . . A 1 13.913 55.887 76.330 1.00 20.74 ? C GLY 355 A 1 ATOM 2686 O O GLY 355 . . A 1 13.065 55.716 75.465 1.00 20.96 ? O GLY 355 A 1 ATOM 2687 N N VAL 356 . . A 1 15.118 55.281 76.330 1.00 16.58 ? N VAL 356 A 1 ATOM 2688 C CA VAL 356 . . A 1 15.436 54.406 75.221 1.00 12.8 ? CA VAL 356 A 1 ATOM 2689 C C VAL 356 . . A 1 14.445 53.285 75.072 1.00 12.89 ? C VAL 356 A 1 ATOM 2690 O O VAL 356 . . A 1 14.189 52.860 73.962 1.00 20.26 ? O VAL 356 A 1 ATOM 2691 C CB VAL 356 . . A 1 16.919 53.999 75.178 1.00 15.13 ? CB VAL 356 A 1 ATOM 2692 C CG1 VAL 356 . . A 1 17.576 53.882 76.541 1.00 11.98 ? CG1 VAL 356 A 1 ATOM 2693 C CG2 VAL 356 . . A 1 17.220 52.742 74.320 1.00 16.47 ? CG2 VAL 356 A 1 ATOM 2694 N N LYS 357 . . A 1 13.868 52.798 76.158 1.00 17.12 ? N LYS 357 A 1 ATOM 2695 C CA LYS 357 . . A 1 12.876 51.743 75.975 1.00 18.3 ? CA LYS 357 A 1 ATOM 2696 C C LYS 357 . . A 1 11.719 52.291 75.167 1.00 16.64 ? C LYS 357 A 1 ATOM 2697 O O LYS 357 . . A 1 11.169 51.615 74.316 1.00 20.77 ? O LYS 357 A 1 ATOM 2698 C CB LYS 357 . . A 1 12.315 51.214 77.311 1.00 23.65 ? CB LYS 357 A 1 ATOM 2699 C CG LYS 357 . . A 1 13.340 50.427 78.147 1.00 34.69 ? CG LYS 357 A 1 ATOM 2700 C CD LYS 357 . . A 1 12.893 49.065 78.757 1.00 48.38 ? CD LYS 357 A 1 ATOM 2701 C CE LYS 357 . . A 1 11.495 48.500 78.390 1.00 53.77 ? CE LYS 357 A 1 ATOM 2702 N NZ LYS 357 . . A 1 11.366 48.161 76.970 1.00 58.39 ? NZ LYS 357 A 1 ATOM 2703 N N LEU 358 . . A 1 11.354 53.539 75.448 1.00 16.56 ? N LEU 358 A 1 ATOM 2704 C CA LEU 358 . . A 1 10.239 54.119 74.705 1.00 16.67 ? CA LEU 358 A 1 ATOM 2705 C C LEU 358 . . A 1 10.595 54.389 73.255 1.00 19.85 ? C LEU 358 A 1 ATOM 2706 O O LEU 358 . . A 1 9.729 54.354 72.389 1.00 26.58 ? O LEU 358 A 1 ATOM 2707 C CB LEU 358 . . A 1 9.796 55.471 75.298 1.00 7.56 ? CB LEU 358 A 1 ATOM 2708 C CG LEU 358 . . A 1 9.274 55.385 76.723 1.00 2 ? CG LEU 358 A 1 ATOM 2709 C CD1 LEU 358 . . A 1 9.116 56.780 77.314 1.00 2 ? CD1 LEU 358 A 1 ATOM 2710 C CD2 LEU 358 . . A 1 7.937 54.652 76.758 1.00 2 ? CD2 LEU 358 A 1 ATOM 2711 N N SER 359 . . A 1 11.862 54.715 73.003 1.00 17.69 ? N SER 359 A 1 ATOM 2712 C CA SER 359 . . A 1 12.256 54.998 71.638 1.00 15.36 ? CA SER 359 A 1 ATOM 2713 C C SER 359 . . A 1 12.405 53.770 70.792 1.00 16.54 ? C SER 359 A 1 ATOM 2714 O O SER 359 . . A 1 12.192 53.833 69.594 1.00 22.9 ? O SER 359 A 1 ATOM 2715 C CB SER 359 . . A 1 13.594 55.739 71.579 1.00 13.6 ? CB SER 359 A 1 ATOM 2716 O OG SER 359 . . A 1 13.573 56.801 72.535 1.00 20.22 ? OG SER 359 A 1 ATOM 2717 N N VAL 360 . . A 1 12.759 52.645 71.391 1.00 11.65 ? N VAL 360 A 1 ATOM 2718 C CA VAL 360 . . A 1 12.944 51.481 70.561 1.00 9.46 ? CA VAL 360 A 1 ATOM 2719 C C VAL 360 . . A 1 11.964 50.393 70.960 1.00 12.11 ? C VAL 360 A 1 ATOM 2720 O O VAL 360 . . A 1 12.368 49.333 71.408 1.00 16.36 ? O VAL 360 A 1 ATOM 2721 C CB VAL 360 . . A 1 14.434 51.063 70.661 1.00 9.14 ? CB VAL 360 A 1 ATOM 2722 C CG1 VAL 360 . . A 1 14.841 50.178 69.466 1.00 10.89 ? CG1 VAL 360 A 1 ATOM 2723 C CG2 VAL 360 . . A 1 15.367 52.292 70.691 1.00 10.29 ? CG2 VAL 360 A 1 ATOM 2724 N N PRO 361 . . A 1 10.655 50.620 70.779 1.00 15.18 ? N PRO 361 A 1 ATOM 2725 C CA PRO 361 . . A 1 9.654 49.694 71.335 1.00 15.98 ? CA PRO 361 A 1 ATOM 2726 C C PRO 361 . . A 1 9.757 48.242 70.921 1.00 19.48 ? C PRO 361 A 1 ATOM 2727 O O PRO 361 . . A 1 9.177 47.348 71.504 1.00 23.85 ? O PRO 361 A 1 ATOM 2728 C CB PRO 361 . . A 1 8.306 50.273 70.880 1.00 11.55 ? CB PRO 361 A 1 ATOM 2729 C CG PRO 361 . . A 1 8.642 51.317 69.810 1.00 12.75 ? CG PRO 361 A 1 ATOM 2730 C CD PRO 361 . . A 1 10.084 51.755 70.062 1.00 14.4 ? CD PRO 361 A 1 ATOM 2731 N N HIS 362 . . A 1 10.477 48.020 69.845 1.00 25.44 ? N HIS 362 A 1 ATOM 2732 C CA HIS 362 . . A 1 10.623 46.670 69.321 1.00 29.48 ? CA HIS 362 A 1 ATOM 2733 C C HIS 362 . . A 1 11.939 46.025 69.693 1.00 30.3 ? C HIS 362 A 1 ATOM 2734 O O HIS 362 . . A 1 12.196 44.881 69.334 1.00 34.95 ? O HIS 362 A 1 ATOM 2735 C CB HIS 362 . . A 1 10.507 46.696 67.769 1.00 35.06 ? CB HIS 362 A 1 ATOM 2736 C CG HIS 362 . . A 1 11.270 47.870 67.165 1.00 36.68 ? CG HIS 362 A 1 ATOM 2737 N ND1 HIS 362 . . A 1 10.727 49.092 66.938 1.00 35.63 ? ND1 HIS 362 A 1 ATOM 2738 C CD2 HIS 362 . . A 1 12.633 47.919 66.802 1.00 35.92 ? CD2 HIS 362 A 1 ATOM 2739 C CE1 HIS 362 . . A 1 11.710 49.868 66.466 1.00 36.94 ? CE1 HIS 362 A 1 ATOM 2740 N NE2 HIS 362 . . A 1 12.865 49.175 66.382 1.00 39.26 ? NE2 HIS 362 A 1 ATOM 2741 N N ALA 363 . . A 1 12.812 46.774 70.361 1.00 25.05 ? N ALA 363 A 1 ATOM 2742 C CA ALA 363 . . A 1 14.062 46.133 70.675 1.00 24.3 ? CA ALA 363 A 1 ATOM 2743 C C ALA 363 . . A 1 13.848 45.186 71.823 1.00 26.94 ? C ALA 363 A 1 ATOM 2744 O O ALA 363 . . A 1 12.951 45.319 72.646 1.00 27.66 ? O ALA 363 A 1 ATOM 2745 C CB ALA 363 . . A 1 15.134 47.133 71.121 1.00 24.12 ? CB ALA 363 A 1 ATOM 2746 N N ASN 364 . . A 1 14.749 44.213 71.849 1.00 25.62 ? N ASN 364 A 1 ATOM 2747 C CA ASN 364 . . A 1 14.758 43.232 72.908 1.00 22.62 ? CA ASN 364 A 1 ATOM 2748 C C ASN 364 . . A 1 15.867 43.752 73.798 1.00 24.4 ? C ASN 364 A 1 ATOM 2749 O O ASN 364 . . A 1 16.571 44.705 73.484 1.00 24.24 ? O ASN 364 A 1 ATOM 2750 C CB ASN 364 . . A 1 15.012 41.792 72.399 1.00 23.27 ? CB ASN 364 A 1 ATOM 2751 C CG ASN 364 . . A 1 16.304 41.675 71.630 1.00 23.08 ? CG ASN 364 A 1 ATOM 2752 O OD1 ASN 364 . . A 1 17.141 42.556 71.718 1.00 28.93 ? OD1 ASN 364 A 1 ATOM 2753 N ND2 ASN 364 . . A 1 16.476 40.606 70.870 1.00 23.88 ? ND2 ASN 364 A 1 ATOM 2754 N N ASP 365 . . A 1 16.056 43.061 74.917 1.00 27.48 ? N ASP 365 A 1 ATOM 2755 C CA ASP 365 . . A 1 17.081 43.472 75.882 1.00 25.27 ? CA ASP 365 A 1 ATOM 2756 C C ASP 365 . . A 1 18.430 43.730 75.275 1.00 25.82 ? C ASP 365 A 1 ATOM 2757 O O ASP 365 . . A 1 19.141 44.680 75.568 1.00 28.02 ? O ASP 365 A 1 ATOM 2758 C CB ASP 365 . . A 1 17.372 42.372 76.914 1.00 26.63 ? CB ASP 365 A 1 ATOM 2759 N N LEU 366 . . A 1 18.782 42.827 74.380 1.00 23.27 ? N LEU 366 A 1 ATOM 2760 C CA LEU 366 . . A 1 20.075 42.962 73.762 1.00 21.37 ? CA LEU 366 A 1 ATOM 2761 C C LEU 366 . . A 1 20.147 44.191 72.883 1.00 21.66 ? C LEU 366 A 1 ATOM 2762 O O LEU 366 . . A 1 21.144 44.898 72.806 1.00 22.93 ? O LEU 366 A 1 ATOM 2763 C CB LEU 366 . . A 1 20.344 41.690 72.966 1.00 22.53 ? CB LEU 366 A 1 ATOM 2764 C CG LEU 366 . . A 1 21.729 41.107 73.176 1.00 21.41 ? CG LEU 366 A 1 ATOM 2765 C CD1 LEU 366 . . A 1 21.853 39.905 72.247 1.00 26.47 ? CD1 LEU 366 A 1 ATOM 2766 C CD2 LEU 366 . . A 1 22.850 42.138 72.963 1.00 22.36 ? CD2 LEU 366 A 1 ATOM 2767 N N GLY 367 . . A 1 19.025 44.444 72.229 1.00 18.78 ? N GLY 367 A 1 ATOM 2768 C CA GLY 367 . . A 1 18.936 45.581 71.345 1.00 20.09 ? CA GLY 367 A 1 ATOM 2769 C C GLY 367 . . A 1 19.094 46.861 72.104 1.00 19.16 ? C GLY 367 A 1 ATOM 2770 O O GLY 367 . . A 1 19.884 47.713 71.725 1.00 17.49 ? O GLY 367 A 1 ATOM 2771 N N LEU 368 . . A 1 18.342 46.960 73.218 1.00 19.69 ? N LEU 368 A 1 ATOM 2772 C CA LEU 368 . . A 1 18.410 48.152 74.058 1.00 18.37 ? CA LEU 368 A 1 ATOM 2773 C C LEU 368 . . A 1 19.844 48.330 74.525 1.00 18.27 ? C LEU 368 A 1 ATOM 2774 O O LEU 368 . . A 1 20.426 49.409 74.485 1.00 15.58 ? O LEU 368 A 1 ATOM 2775 C CB LEU 368 . . A 1 17.438 48.068 75.248 1.00 21.93 ? CB LEU 368 A 1 ATOM 2776 C CG LEU 368 . . A 1 15.933 48.026 74.877 1.00 25.14 ? CG LEU 368 A 1 ATOM 2777 C CD1 LEU 368 . . A 1 15.070 47.567 76.053 1.00 22.66 ? CD1 LEU 368 A 1 ATOM 2778 C CD2 LEU 368 . . A 1 15.401 49.388 74.386 1.00 26.92 ? CD2 LEU 368 A 1 ATOM 2779 N N ASP 369 . . A 1 20.428 47.189 74.923 1.00 18.38 ? N ASP 369 A 1 ATOM 2780 C CA ASP 369 . . A 1 21.827 47.226 75.362 1.00 19.79 ? CA ASP 369 A 1 ATOM 2781 C C ASP 369 . . A 1 22.745 47.793 74.289 1.00 19.98 ? C ASP 369 A 1 ATOM 2782 O O ASP 369 . . A 1 23.653 48.575 74.568 1.00 20.06 ? O ASP 369 A 1 ATOM 2783 C CB ASP 369 . . A 1 22.362 45.826 75.703 1.00 20.42 ? CB ASP 369 A 1 ATOM 2784 C CG ASP 369 . . A 1 22.133 45.388 77.141 1.00 25.81 ? CG ASP 369 A 1 ATOM 2785 O OD1 ASP 369 . . A 1 21.345 46.014 77.858 1.00 28.18 ? OD1 ASP 369 A 1 ATOM 2786 O OD2 ASP 369 . . A 1 22.771 44.415 77.545 1.00 28.77 ? OD2 ASP 369 A 1 ATOM 2787 N N ALA 370 . . A 1 22.475 47.355 73.042 1.00 19.57 ? N ALA 370 A 1 ATOM 2788 C CA ALA 370 . . A 1 23.252 47.794 71.903 1.00 12.88 ? CA ALA 370 A 1 ATOM 2789 C C ALA 370 . . A 1 23.109 49.283 71.682 1.00 13.98 ? C ALA 370 A 1 ATOM 2790 O O ALA 370 . . A 1 24.088 49.947 71.360 1.00 17.14 ? O ALA 370 A 1 ATOM 2791 C CB ALA 370 . . A 1 22.849 47.031 70.655 1.00 10.17 ? CB ALA 370 A 1 ATOM 2792 N N VAL 371 . . A 1 21.890 49.808 71.859 1.00 13.39 ? N VAL 371 A 1 ATOM 2793 C CA VAL 371 . . A 1 21.688 51.248 71.663 1.00 13.99 ? CA VAL 371 A 1 ATOM 2794 C C VAL 371 . . A 1 22.480 52.053 72.704 1.00 14.95 ? C VAL 371 A 1 ATOM 2795 O O VAL 371 . . A 1 23.202 52.998 72.393 1.00 18.4 ? O VAL 371 A 1 ATOM 2796 C CB VAL 371 . . A 1 20.179 51.599 71.742 1.00 13.56 ? CB VAL 371 A 1 ATOM 2797 C CG1 VAL 371 . . A 1 19.924 53.103 71.535 1.00 9.32 ? CG1 VAL 371 A 1 ATOM 2798 C CG2 VAL 371 . . A 1 19.330 50.764 70.762 1.00 6.6 ? CG2 VAL 371 A 1 ATOM 2799 N N THR 372 . . A 1 22.316 51.663 73.967 1.00 14.34 ? N THR 372 A 1 ATOM 2800 C CA THR 372 . . A 1 23.003 52.331 75.058 1.00 13.68 ? CA THR 372 A 1 ATOM 2801 C C THR 372 . . A 1 24.507 52.355 74.841 1.00 12.35 ? C THR 372 A 1 ATOM 2802 O O THR 372 . . A 1 25.194 53.339 75.056 1.00 9.76 ? O THR 372 A 1 ATOM 2803 C CB THR 372 . . A 1 22.682 51.541 76.319 1.00 18.11 ? CB THR 372 A 1 ATOM 2804 O OG1 THR 372 . . A 1 21.272 51.359 76.415 1.00 21.72 ? OG1 THR 372 A 1 ATOM 2805 C CG2 THR 372 . . A 1 23.187 52.181 77.614 1.00 26.75 ? CG2 THR 372 A 1 ATOM 2806 N N LEU 373 . . A 1 25.014 51.219 74.372 1.00 12.03 ? N LEU 373 A 1 ATOM 2807 C CA LEU 373 . . A 1 26.438 51.164 74.118 1.00 12.19 ? CA LEU 373 A 1 ATOM 2808 C C LEU 373 . . A 1 26.899 52.318 73.242 1.00 15.5 ? C LEU 373 A 1 ATOM 2809 O O LEU 373 . . A 1 27.837 53.027 73.567 1.00 15.29 ? O LEU 373 A 1 ATOM 2810 C CB LEU 373 . . A 1 26.804 49.835 73.429 1.00 9.08 ? CB LEU 373 A 1 ATOM 2811 C CG LEU 373 . . A 1 28.225 49.330 73.745 1.00 11.38 ? CG LEU 373 A 1 ATOM 2812 C CD1 LEU 373 . . A 1 28.554 48.051 72.978 1.00 14.39 ? CD1 LEU 373 A 1 ATOM 2813 C CD2 LEU 373 . . A 1 29.337 50.350 73.488 1.00 17.82 ? CD2 LEU 373 A 1 ATOM 2814 N N GLN 374 . . A 1 26.163 52.495 72.132 1.00 20.44 ? N GLN 374 A 1 ATOM 2815 C CA GLN 374 . . A 1 26.528 53.529 71.166 1.00 21.57 ? CA GLN 374 A 1 ATOM 2816 C C GLN 374 . . A 1 26.289 54.941 71.597 1.00 22.18 ? C GLN 374 A 1 ATOM 2817 O O GLN 374 . . A 1 27.070 55.833 71.300 1.00 23 ? O GLN 374 A 1 ATOM 2818 C CB GLN 374 . . A 1 25.739 53.401 69.848 1.00 24.24 ? CB GLN 374 A 1 ATOM 2819 C CG GLN 374 . . A 1 25.628 51.987 69.285 1.00 33.24 ? CG GLN 374 A 1 ATOM 2820 C CD GLN 374 . . A 1 26.957 51.458 68.790 1.00 39.05 ? CD GLN 374 A 1 ATOM 2821 O OE1 GLN 374 . . A 1 27.753 52.173 68.192 1.00 42.09 ? OE1 GLN 374 A 1 ATOM 2822 N NE2 GLN 374 . . A 1 27.159 50.156 69.011 1.00 39.02 ? NE2 GLN 374 A 1 ATOM 2823 N N TYR 375 . . A 1 25.159 55.138 72.272 1.00 20.75 ? N TYR 375 A 1 ATOM 2824 C CA TYR 375 . . A 1 24.832 56.505 72.658 1.00 22.88 ? CA TYR 375 A 1 ATOM 2825 C C TYR 375 . . A 1 25.365 56.972 74.005 1.00 25.42 ? C TYR 375 A 1 ATOM 2826 O O TYR 375 . . A 1 25.221 58.143 74.345 1.00 26.36 ? O TYR 375 A 1 ATOM 2827 C CB TYR 375 . . A 1 23.308 56.706 72.501 1.00 22.55 ? CB TYR 375 A 1 ATOM 2828 C CG TYR 375 . . A 1 22.939 56.796 71.029 1.00 24.01 ? CG TYR 375 A 1 ATOM 2829 C CD1 TYR 375 . . A 1 22.995 58.053 70.382 1.00 21.13 ? CD1 TYR 375 A 1 ATOM 2830 C CD2 TYR 375 . . A 1 22.608 55.639 70.277 1.00 20.1 ? CD2 TYR 375 A 1 ATOM 2831 C CE1 TYR 375 . . A 1 22.734 58.162 69.013 1.00 16.38 ? CE1 TYR 375 A 1 ATOM 2832 C CE2 TYR 375 . . A 1 22.344 55.752 68.898 1.00 13.81 ? CE2 TYR 375 A 1 ATOM 2833 C CZ TYR 375 . . A 1 22.400 57.021 68.275 1.00 17.25 ? CZ TYR 375 A 1 ATOM 2834 O OH TYR 375 . . A 1 22.110 57.194 66.939 1.00 18.33 ? OH TYR 375 A 1 ATOM 2835 N N THR 376 . . A 1 25.972 56.094 74.795 1.00 27.14 ? N THR 376 A 1 ATOM 2836 C CA THR 376 . . A 1 26.466 56.558 76.079 1.00 26.81 ? CA THR 376 A 1 ATOM 2837 C C THR 376 . . A 1 27.950 56.896 76.026 1.00 30 ? C THR 376 A 1 ATOM 2838 O O THR 376 . . A 1 28.788 56.256 75.401 1.00 32.19 ? O THR 376 A 1 ATOM 2839 C CB THR 376 . . A 1 26.248 55.429 77.102 1.00 24.27 ? CB THR 376 A 1 ATOM 2840 O OG1 THR 376 . . A 1 24.848 55.183 77.221 1.00 26.14 ? OG1 THR 376 A 1 ATOM 2841 C CG2 THR 376 . . A 1 26.772 55.689 78.525 1.00 26.13 ? CG2 THR 376 A 1 ATOM 2842 N N ASP 377 . . A 1 28.267 57.974 76.756 1.00 32.9 ? N ASP 377 A 1 ATOM 2843 C CA ASP 377 . . A 1 29.663 58.373 76.884 1.00 33.12 ? CA ASP 377 A 1 ATOM 2844 C C ASP 377 . . A 1 30.088 57.620 78.138 1.00 33.75 ? C ASP 377 A 1 ATOM 2845 O O ASP 377 . . A 1 29.853 58.093 79.246 1.00 35.52 ? O ASP 377 A 1 ATOM 2846 C CB ASP 377 . . A 1 29.821 59.888 77.099 1.00 29.45 ? CB ASP 377 A 1 ATOM 2847 C CG ASP 377 . . A 1 31.259 60.278 77.411 1.00 32.39 ? CG ASP 377 A 1 ATOM 2848 O OD1 ASP 377 . . A 1 32.052 59.407 77.779 1.00 31.09 ? OD1 ASP 377 A 1 ATOM 2849 O OD2 ASP 377 . . A 1 31.587 61.456 77.284 1.00 36.13 ? OD2 ASP 377 A 1 ATOM 2850 N N TRP 378 . . A 1 30.724 56.467 77.964 1.00 33.67 ? N TRP 378 A 1 ATOM 2851 C CA TRP 378 . . A 1 31.115 55.677 79.118 1.00 32.74 ? CA TRP 378 A 1 ATOM 2852 C C TRP 378 . . A 1 32.033 56.368 80.072 1.00 35.4 ? C TRP 378 A 1 ATOM 2853 O O TRP 378 . . A 1 32.005 56.047 81.250 1.00 38.33 ? O TRP 378 A 1 ATOM 2854 C CB TRP 378 . . A 1 31.630 54.292 78.729 1.00 34.03 ? CB TRP 378 A 1 ATOM 2855 C CG TRP 378 . . A 1 30.471 53.588 78.076 1.00 34.63 ? CG TRP 378 A 1 ATOM 2856 C CD1 TRP 378 . . A 1 30.183 53.518 76.694 1.00 35.42 ? CD1 TRP 378 A 1 ATOM 2857 C CD2 TRP 378 . . A 1 29.417 52.973 78.756 1.00 33.28 ? CD2 TRP 378 A 1 ATOM 2858 N NE1 TRP 378 . . A 1 29.000 52.899 76.494 1.00 35.74 ? NE1 TRP 378 A 1 ATOM 2859 C CE2 TRP 378 . . A 1 28.471 52.533 77.709 1.00 34.52 ? CE2 TRP 378 A 1 ATOM 2860 C CE3 TRP 378 . . A 1 29.112 52.790 80.102 1.00 32.54 ? CE3 TRP 378 A 1 ATOM 2861 C CZ2 TRP 378 . . A 1 27.263 51.928 78.090 1.00 33.96 ? CZ2 TRP 378 A 1 ATOM 2862 C CZ3 TRP 378 . . A 1 27.891 52.181 80.439 1.00 37.5 ? CZ3 TRP 378 A 1 ATOM 2863 C CH2 TRP 378 . . A 1 26.978 51.757 79.451 1.00 33.89 ? CH2 TRP 378 A 1 ATOM 2864 N N MET 379 . . A 1 32.825 57.343 79.609 1.00 35.43 ? N MET 379 A 1 ATOM 2865 C CA MET 379 . . A 1 33.697 58.015 80.583 1.00 38.11 ? CA MET 379 A 1 ATOM 2866 C C MET 379 . . A 1 33.006 59.171 81.323 1.00 37.63 ? C MET 379 A 1 ATOM 2867 O O MET 379 . . A 1 33.621 60.030 81.937 1.00 37.01 ? O MET 379 A 1 ATOM 2868 C CB MET 379 . . A 1 34.997 58.503 79.946 1.00 39.47 ? CB MET 379 A 1 ATOM 2869 C CG MET 379 . . A 1 36.089 58.677 81.013 1.00 48.58 ? CG MET 379 A 1 ATOM 2870 S SD MET 379 . . A 1 37.630 59.176 80.217 1.00 60.48 ? SD MET 379 A 1 ATOM 2871 C CE MET 379 . . A 1 38.186 57.574 79.529 1.00 60.32 ? CE MET 379 A 1 ATOM 2872 N N ASP 380 . . A 1 31.684 59.210 81.242 1.00 37.26 ? N ASP 380 A 1 ATOM 2873 C CA ASP 380 . . A 1 30.950 60.276 81.901 1.00 35.2 ? CA ASP 380 A 1 ATOM 2874 C C ASP 380 . . A 1 29.496 59.852 82.031 1.00 36.78 ? C ASP 380 A 1 ATOM 2875 O O ASP 380 . . A 1 28.558 60.633 82.001 1.00 36.31 ? O ASP 380 A 1 ATOM 2876 C CB ASP 380 . . A 1 31.085 61.573 81.080 1.00 37.41 ? CB ASP 380 A 1 ATOM 2877 C CG ASP 380 . . A 1 30.946 62.833 81.916 1.00 42.24 ? CG ASP 380 A 1 ATOM 2878 O OD1 ASP 380 . . A 1 30.115 62.841 82.818 1.00 44.95 ? OD1 ASP 380 A 1 ATOM 2879 O OD2 ASP 380 . . A 1 31.680 63.796 81.681 1.00 46.59 ? OD2 ASP 380 A 1 ATOM 2880 N N ASP 381 . . A 1 29.362 58.537 82.159 1.00 39.63 ? N ASP 381 A 1 ATOM 2881 C CA ASP 381 . . A 1 28.137 57.774 82.303 1.00 41.26 ? CA ASP 381 A 1 ATOM 2882 C C ASP 381 . . A 1 26.898 58.498 82.853 1.00 40.3 ? C ASP 381 A 1 ATOM 2883 O O ASP 381 . . A 1 25.862 58.482 82.204 1.00 41.14 ? O ASP 381 A 1 ATOM 2884 C CB ASP 381 . . A 1 28.520 56.477 83.058 1.00 44.63 ? CB ASP 381 A 1 ATOM 2885 C CG ASP 381 . . A 1 27.429 55.697 83.761 1.00 53.35 ? CG ASP 381 A 1 ATOM 2886 O OD1 ASP 381 . . A 1 26.283 55.738 83.316 1.00 56.74 ? OD1 ASP 381 A 1 ATOM 2887 O OD2 ASP 381 . . A 1 27.743 55.043 84.760 1.00 59.44 ? OD2 ASP 381 A 1 ATOM 2888 N N ASN 382 . . A 1 27.006 59.118 84.031 1.00 42.03 ? N ASN 382 A 1 ATOM 2889 C CA ASN 382 . . A 1 25.865 59.779 84.670 1.00 41.65 ? CA ASN 382 A 1 ATOM 2890 C C ASN 382 . . A 1 25.642 61.248 84.350 1.00 42 ? C ASN 382 A 1 ATOM 2891 O O ASN 382 . . A 1 24.947 61.916 85.107 1.00 45.11 ? O ASN 382 A 1 ATOM 2892 C CB ASN 382 . . A 1 26.124 59.744 86.202 1.00 39.34 ? CB ASN 382 A 1 ATOM 2893 N N ASN 383 . . A 1 26.225 61.785 83.267 1.00 41.46 ? N ASN 383 A 1 ATOM 2894 C CA ASN 383 . . A 1 26.010 63.225 83.006 1.00 35.71 ? CA ASN 383 A 1 ATOM 2895 C C ASN 383 . . A 1 24.620 63.545 82.472 1.00 33.59 ? C ASN 383 A 1 ATOM 2896 O O ASN 383 . . A 1 24.279 63.254 81.336 1.00 38.41 ? O ASN 383 A 1 ATOM 2897 C CB ASN 383 . . A 1 27.083 63.795 82.076 1.00 31.38 ? CB ASN 383 A 1 ATOM 2898 C CG ASN 383 . . A 1 26.928 65.278 81.831 1.00 32.86 ? CG ASN 383 A 1 ATOM 2899 O OD1 ASN 383 . . A 1 25.842 65.826 81.848 1.00 35.62 ? OD1 ASN 383 A 1 ATOM 2900 N ND2 ASN 383 . . A 1 28.040 65.962 81.597 1.00 33.67 ? ND2 ASN 383 A 1 ATOM 2901 N N GLY 384 . . A 1 23.850 64.252 83.289 1.00 30.8 ? N GLY 384 A 1 ATOM 2902 C CA GLY 384 . . A 1 22.496 64.597 82.893 1.00 27.25 ? CA GLY 384 A 1 ATOM 2903 C C GLY 384 . . A 1 22.328 65.341 81.593 1.00 22.82 ? C GLY 384 A 1 ATOM 2904 O O GLY 384 . . A 1 21.356 65.150 80.884 1.00 24.91 ? O GLY 384 A 1 ATOM 2905 N N ILE 385 . . A 1 23.257 66.223 81.275 1.00 19.5 ? N ILE 385 A 1 ATOM 2906 C CA ILE 385 . . A 1 23.151 66.941 80.018 1.00 21.44 ? CA ILE 385 A 1 ATOM 2907 C C ILE 385 . . A 1 23.415 65.938 78.883 1.00 21.19 ? C ILE 385 A 1 ATOM 2908 O O ILE 385 . . A 1 22.682 65.776 77.911 1.00 22.17 ? O ILE 385 A 1 ATOM 2909 C CB ILE 385 . . A 1 24.161 68.106 80.037 1.00 22.64 ? CB ILE 385 A 1 ATOM 2910 C CG1 ILE 385 . . A 1 23.678 69.272 80.907 1.00 25.55 ? CG1 ILE 385 A 1 ATOM 2911 C CG2 ILE 385 . . A 1 24.550 68.612 78.650 1.00 26.15 ? CG2 ILE 385 A 1 ATOM 2912 C CD1 ILE 385 . . A 1 22.582 70.084 80.198 1.00 31.32 ? CD1 ILE 385 A 1 ATOM 2913 N N LYS 386 . . A 1 24.507 65.208 79.051 1.00 19.41 ? N LYS 386 A 1 ATOM 2914 C CA LYS 386 . . A 1 24.846 64.229 78.030 1.00 16.41 ? CA LYS 386 A 1 ATOM 2915 C C LYS 386 . . A 1 23.746 63.214 77.802 1.00 15.5 ? C LYS 386 A 1 ATOM 2916 O O LYS 386 . . A 1 23.520 62.748 76.696 1.00 19.02 ? O LYS 386 A 1 ATOM 2917 C CB LYS 386 . . A 1 26.163 63.511 78.355 1.00 15.67 ? CB LYS 386 A 1 ATOM 2918 C CG LYS 386 . . A 1 27.363 64.470 78.269 1.00 13.97 ? CG LYS 386 A 1 ATOM 2919 C CD LYS 386 . . A 1 28.705 63.748 78.404 1.00 22.76 ? CD LYS 386 A 1 ATOM 2920 C CE LYS 386 . . A 1 29.899 64.709 78.258 1.00 29.85 ? CE LYS 386 A 1 ATOM 2921 N NZ LYS 386 . . A 1 31.167 63.988 78.174 1.00 32.24 ? NZ LYS 386 A 1 ATOM 2922 N N ASN 387 . . A 1 23.045 62.872 78.863 1.00 14.39 ? N ASN 387 A 1 ATOM 2923 C CA ASN 387 . . A 1 21.969 61.905 78.713 1.00 15.86 ? CA ASN 387 A 1 ATOM 2924 C C ASN 387 . . A 1 20.782 62.521 78.022 1.00 15.13 ? C ASN 387 A 1 ATOM 2925 O O ASN 387 . . A 1 20.085 61.866 77.261 1.00 17.02 ? O ASN 387 A 1 ATOM 2926 C CB ASN 387 . . A 1 21.521 61.340 80.070 1.00 21.64 ? CB ASN 387 A 1 ATOM 2927 C CG ASN 387 . . A 1 22.530 60.443 80.766 1.00 28.33 ? CG ASN 387 A 1 ATOM 2928 O OD1 ASN 387 . . A 1 22.410 60.183 81.952 1.00 35.96 ? OD1 ASN 387 A 1 ATOM 2929 N ND2 ASN 387 . . A 1 23.541 59.943 80.033 1.00 29.77 ? ND2 ASN 387 A 1 ATOM 2930 N N ARG 388 . . A 1 20.558 63.808 78.281 1.00 11.15 ? N ARG 388 A 1 ATOM 2931 C CA ARG 388 . . A 1 19.430 64.467 77.645 1.00 11.5 ? CA ARG 388 A 1 ATOM 2932 C C ARG 388 . . A 1 19.648 64.479 76.139 1.00 13.43 ? C ARG 388 A 1 ATOM 2933 O O ARG 388 . . A 1 18.815 64.110 75.308 1.00 10.98 ? O ARG 388 A 1 ATOM 2934 C CB ARG 388 . . A 1 19.340 65.916 78.167 1.00 9.27 ? CB ARG 388 A 1 ATOM 2935 C CG ARG 388 . . A 1 18.216 66.780 77.556 1.00 7.23 ? CG ARG 388 A 1 ATOM 2936 C CD ARG 388 . . A 1 18.418 68.277 77.829 1.00 10.14 ? CD ARG 388 A 1 ATOM 2937 N NE ARG 388 . . A 1 19.677 68.697 77.262 1.00 9.96 ? NE ARG 388 A 1 ATOM 2938 C CZ ARG 388 . . A 1 20.276 69.841 77.586 1.00 14.29 ? CZ ARG 388 A 1 ATOM 2939 N NH1 ARG 388 . . A 1 19.710 70.708 78.412 1.00 19.41 ? NH1 ARG 388 A 1 ATOM 2940 N NH2 ARG 388 . . A 1 21.468 70.114 77.068 1.00 21.28 ? NH2 ARG 388 A 1 ATOM 2941 N N ASP 389 . . A 1 20.858 64.938 75.812 1.00 10.11 ? N ASP 389 A 1 ATOM 2942 C CA ASP 389 . . A 1 21.227 65.033 74.418 1.00 6.98 ? CA ASP 389 A 1 ATOM 2943 C C ASP 389 . . A 1 21.295 63.682 73.756 1.00 6.78 ? C ASP 389 A 1 ATOM 2944 O O ASP 389 . . A 1 20.832 63.526 72.638 1.00 11.27 ? O ASP 389 A 1 ATOM 2945 C CB ASP 389 . . A 1 22.537 65.804 74.258 1.00 11.29 ? CB ASP 389 A 1 ATOM 2946 C CG ASP 389 . . A 1 22.402 67.288 74.636 1.00 17.29 ? CG ASP 389 A 1 ATOM 2947 O OD1 ASP 389 . . A 1 21.275 67.756 74.811 1.00 17.15 ? OD1 ASP 389 A 1 ATOM 2948 O OD2 ASP 389 . . A 1 23.423 67.979 74.735 1.00 17.35 ? OD2 ASP 389 A 1 ATOM 2949 N N GLY 390 . . A 1 21.829 62.673 74.429 1.00 3.73 ? N GLY 390 A 1 ATOM 2950 C CA GLY 390 . . A 1 21.891 61.375 73.763 1.00 6.75 ? CA GLY 390 A 1 ATOM 2951 C C GLY 390 . . A 1 20.517 60.854 73.369 1.00 11.44 ? C GLY 390 A 1 ATOM 2952 O O GLY 390 . . A 1 20.280 60.300 72.303 1.00 18.6 ? O GLY 390 A 1 ATOM 2953 N N LEU 391 . . A 1 19.560 61.102 74.239 1.00 12.73 ? N LEU 391 A 1 ATOM 2954 C CA LEU 391 . . A 1 18.210 60.633 73.972 1.00 13.42 ? CA LEU 391 A 1 ATOM 2955 C C LEU 391 . . A 1 17.604 61.378 72.800 1.00 12.34 ? C LEU 391 A 1 ATOM 2956 O O LEU 391 . . A 1 16.874 60.877 71.957 1.00 11.07 ? O LEU 391 A 1 ATOM 2957 C CB LEU 391 . . A 1 17.431 60.825 75.281 1.00 17.09 ? CB LEU 391 A 1 ATOM 2958 C CG LEU 391 . . A 1 16.427 59.725 75.627 1.00 15.61 ? CG LEU 391 A 1 ATOM 2959 C CD1 LEU 391 . . A 1 17.014 58.315 75.658 1.00 20.05 ? CD1 LEU 391 A 1 ATOM 2960 C CD2 LEU 391 . . A 1 15.854 60.061 76.993 1.00 18.22 ? CD2 LEU 391 A 1 ATOM 2961 N N ASP 392 . . A 1 17.964 62.645 72.739 1.00 13.63 ? N ASP 392 A 1 ATOM 2962 C CA ASP 392 . . A 1 17.482 63.480 71.651 1.00 16.96 ? CA ASP 392 A 1 ATOM 2963 C C ASP 392 . . A 1 18.015 62.979 70.298 1.00 21 ? C ASP 392 A 1 ATOM 2964 O O ASP 392 . . A 1 17.426 63.204 69.238 1.00 25.56 ? O ASP 392 A 1 ATOM 2965 C CB ASP 392 . . A 1 17.897 64.926 71.935 1.00 22.14 ? CB ASP 392 A 1 ATOM 2966 C CG ASP 392 . . A 1 17.358 65.901 70.910 1.00 25.9 ? CG ASP 392 A 1 ATOM 2967 O OD1 ASP 392 . . A 1 17.973 66.037 69.857 1.00 33.47 ? OD1 ASP 392 A 1 ATOM 2968 O OD2 ASP 392 . . A 1 16.335 66.521 71.162 1.00 26.93 ? OD2 ASP 392 A 1 ATOM 2969 N N ASP 393 . . A 1 19.156 62.283 70.341 1.00 19.36 ? N ASP 393 A 1 ATOM 2970 C CA ASP 393 . . A 1 19.713 61.750 69.109 1.00 14.77 ? CA ASP 393 A 1 ATOM 2971 C C ASP 393 . . A 1 19.246 60.355 68.865 1.00 16.13 ? C ASP 393 A 1 ATOM 2972 O O ASP 393 . . A 1 19.321 59.871 67.745 1.00 15.95 ? O ASP 393 A 1 ATOM 2973 C CB ASP 393 . . A 1 21.224 61.641 69.157 1.00 16.7 ? CB ASP 393 A 1 ATOM 2974 C CG ASP 393 . . A 1 21.909 62.970 69.052 1.00 20.9 ? CG ASP 393 A 1 ATOM 2975 O OD1 ASP 393 . . A 1 21.285 63.912 68.572 1.00 28.23 ? OD1 ASP 393 A 1 ATOM 2976 O OD2 ASP 393 . . A 1 23.076 63.058 69.438 1.00 28.4 ? OD2 ASP 393 A 1 ATOM 2977 N N ILE 394 . . A 1 18.806 59.670 69.917 1.00 16.81 ? N ILE 394 A 1 ATOM 2978 C CA ILE 394 . . A 1 18.326 58.320 69.686 1.00 14.79 ? CA ILE 394 A 1 ATOM 2979 C C ILE 394 . . A 1 17.034 58.468 68.911 1.00 14.4 ? C ILE 394 A 1 ATOM 2980 O O ILE 394 . . A 1 16.827 57.899 67.848 1.00 15.07 ? O ILE 394 A 1 ATOM 2981 C CB ILE 394 . . A 1 18.197 57.526 71.020 1.00 9.94 ? CB ILE 394 A 1 ATOM 2982 C CG1 ILE 394 . . A 1 19.600 57.171 71.545 1.00 9.43 ? CG1 ILE 394 A 1 ATOM 2983 C CG2 ILE 394 . . A 1 17.360 56.246 70.892 1.00 3.78 ? CG2 ILE 394 A 1 ATOM 2984 C CD1 ILE 394 . . A 1 19.620 56.444 72.895 1.00 11.88 ? CD1 ILE 394 A 1 ATOM 2985 N N VAL 395 . . A 1 16.159 59.314 69.440 1.00 17.14 ? N VAL 395 A 1 ATOM 2986 C CA VAL 395 . . A 1 14.882 59.476 68.762 1.00 16.27 ? CA VAL 395 A 1 ATOM 2987 C C VAL 395 . . A 1 15.066 59.986 67.326 1.00 18.15 ? C VAL 395 A 1 ATOM 2988 O O VAL 395 . . A 1 14.518 59.477 66.360 1.00 17.08 ? O VAL 395 A 1 ATOM 2989 C CB VAL 395 . . A 1 13.981 60.346 69.672 1.00 13.18 ? CB VAL 395 A 1 ATOM 2990 C CG1 VAL 395 . . A 1 12.546 60.519 69.153 1.00 12.93 ? CG1 VAL 395 A 1 ATOM 2991 C CG2 VAL 395 . . A 1 13.926 59.757 71.097 1.00 6.53 ? CG2 VAL 395 A 1 ATOM 2992 N N GLY 396 . . A 1 15.891 61.009 67.180 1.00 21.58 ? N GLY 396 A 1 ATOM 2993 C CA GLY 396 . . A 1 16.084 61.550 65.844 1.00 18.28 ? CA GLY 396 A 1 ATOM 2994 C C GLY 396 . . A 1 16.695 60.588 64.847 1.00 16.4 ? C GLY 396 A 1 ATOM 2995 O O GLY 396 . . A 1 16.185 60.406 63.751 1.00 23.24 ? O GLY 396 A 1 ATOM 2996 N N ASP 397 . . A 1 17.805 59.961 65.219 1.00 12.43 ? N ASP 397 A 1 ATOM 2997 C CA ASP 397 . . A 1 18.447 59.048 64.289 1.00 3.45 ? CA ASP 397 A 1 ATOM 2998 C C ASP 397 . . A 1 17.594 57.853 63.993 1.00 5.71 ? C ASP 397 A 1 ATOM 2999 O O ASP 397 . . A 1 17.481 57.433 62.852 1.00 11.98 ? O ASP 397 A 1 ATOM 3000 C CB ASP 397 . . A 1 19.799 58.569 64.821 1.00 2.73 ? CB ASP 397 A 1 ATOM 3001 C CG ASP 397 . . A 1 20.775 59.713 65.035 1.00 7.64 ? CG ASP 397 A 1 ATOM 3002 O OD1 ASP 397 . . A 1 20.479 60.845 64.650 1.00 6.63 ? OD1 ASP 397 A 1 ATOM 3003 O OD2 ASP 397 . . A 1 21.844 59.477 65.595 1.00 10.63 ? OD2 ASP 397 A 1 ATOM 3004 N N HIS 398 . . A 1 16.974 57.304 65.016 1.00 5.99 ? N HIS 398 A 1 ATOM 3005 C CA HIS 398 . . A 1 16.160 56.141 64.764 1.00 8.08 ? CA HIS 398 A 1 ATOM 3006 C C HIS 398 . . A 1 14.946 56.444 63.901 1.00 12.21 ? C HIS 398 A 1 ATOM 3007 O O HIS 398 . . A 1 14.656 55.722 62.959 1.00 17.17 ? O HIS 398 A 1 ATOM 3008 C CB HIS 398 . . A 1 15.656 55.541 66.098 1.00 5.36 ? CB HIS 398 A 1 ATOM 3009 C CG HIS 398 . . A 1 14.660 54.405 65.892 1.00 3.31 ? CG HIS 398 A 1 ATOM 3010 N ND1 HIS 398 . . A 1 14.967 53.237 65.314 1.00 2 ? ND1 HIS 398 A 1 ATOM 3011 C CD2 HIS 398 . . A 1 13.281 54.365 66.230 1.00 5.16 ? CD2 HIS 398 A 1 ATOM 3012 C CE1 HIS 398 . . A 1 13.840 52.506 65.297 1.00 2.44 ? CE1 HIS 398 A 1 ATOM 3013 N NE2 HIS 398 . . A 1 12.802 53.160 65.843 1.00 2 ? NE2 HIS 398 A 1 ATOM 3014 N N ASN 399 . . A 1 14.251 57.533 64.234 1.00 11.6 ? N ASN 399 A 1 ATOM 3015 C CA ASN 399 . . A 1 13.000 57.822 63.527 1.00 11.44 ? CA ASN 399 A 1 ATOM 3016 C C ASN 399 . . A 1 12.992 58.748 62.330 1.00 10.94 ? C ASN 399 A 1 ATOM 3017 O O ASN 399 . . A 1 11.989 58.763 61.629 1.00 11.39 ? O ASN 399 A 1 ATOM 3018 C CB ASN 399 . . A 1 11.987 58.485 64.480 1.00 13.59 ? CB ASN 399 A 1 ATOM 3019 C CG ASN 399 . . A 1 11.643 57.649 65.659 1.00 12.03 ? CG ASN 399 A 1 ATOM 3020 O OD1 ASN 399 . . A 1 10.740 56.841 65.605 1.00 7.86 ? OD1 ASN 399 A 1 ATOM 3021 N ND2 ASN 399 . . A 1 12.376 57.852 66.740 1.00 16.18 ? ND2 ASN 399 A 1 ATOM 3022 N N VAL 400 . . A 1 14.027 59.553 62.106 1.00 8.13 ? N VAL 400 A 1 ATOM 3023 C CA VAL 400 . . A 1 13.945 60.448 60.962 1.00 6.64 ? CA VAL 400 A 1 ATOM 3024 C C VAL 400 . . A 1 15.215 60.433 60.133 1.00 11.94 ? C VAL 400 A 1 ATOM 3025 O O VAL 400 . . A 1 15.197 60.192 58.936 1.00 19.91 ? O VAL 400 A 1 ATOM 3026 C CB VAL 400 . . A 1 13.629 61.870 61.447 1.00 2 ? CB VAL 400 A 1 ATOM 3027 C CG1 VAL 400 . . A 1 13.447 62.823 60.272 1.00 9.1 ? CG1 VAL 400 A 1 ATOM 3028 C CG2 VAL 400 . . A 1 12.362 61.916 62.321 1.00 2 ? CG2 VAL 400 A 1 ATOM 3029 N N ILE 401 . . A 1 16.354 60.678 60.767 1.00 12.04 ? N ILE 401 A 1 ATOM 3030 C CA ILE 401 . . A 1 17.569 60.715 59.961 1.00 10.1 ? CA ILE 401 A 1 ATOM 3031 C C ILE 401 . . A 1 17.938 59.398 59.349 1.00 11.78 ? C ILE 401 A 1 ATOM 3032 O O ILE 401 . . A 1 18.093 59.291 58.145 1.00 18.25 ? O ILE 401 A 1 ATOM 3033 C CB ILE 401 . . A 1 18.755 61.335 60.721 1.00 8.29 ? CB ILE 401 A 1 ATOM 3034 C CG1 ILE 401 . . A 1 18.295 62.654 61.372 1.00 3.74 ? CG1 ILE 401 A 1 ATOM 3035 C CG2 ILE 401 . . A 1 19.984 61.535 59.814 1.00 8.02 ? CG2 ILE 401 A 1 ATOM 3036 C CD1 ILE 401 . . A 1 19.433 63.514 61.913 1.00 2 ? CD1 ILE 401 A 1 ATOM 3037 N N CYS 402 . . A 1 18.088 58.365 60.152 1.00 13.62 ? N CYS 402 A 1 ATOM 3038 C CA CYS 402 . . A 1 18.495 57.121 59.506 1.00 14.5 ? CA CYS 402 A 1 ATOM 3039 C C CYS 402 . . A 1 17.572 56.533 58.450 1.00 13.22 ? C CYS 402 A 1 ATOM 3040 O O CYS 402 . . A 1 18.124 56.120 57.438 1.00 19.78 ? O CYS 402 A 1 ATOM 3041 C CB CYS 402 . . A 1 19.014 56.084 60.477 1.00 11.32 ? CB CYS 402 A 1 ATOM 3042 S SG CYS 402 . . A 1 20.385 56.807 61.425 1.00 15.97 ? SG CYS 402 A 1 ATOM 3043 N N PRO 403 . . A 1 16.235 56.464 58.600 1.00 8.93 ? N PRO 403 A 1 ATOM 3044 C CA PRO 403 . . A 1 15.429 55.964 57.494 1.00 10.79 ? CA PRO 403 A 1 ATOM 3045 C C PRO 403 . . A 1 15.525 56.854 56.245 1.00 12.36 ? C PRO 403 A 1 ATOM 3046 O O PRO 403 . . A 1 15.529 56.351 55.119 1.00 14.53 ? O PRO 403 A 1 ATOM 3047 C CB PRO 403 . . A 1 14.006 55.757 58.043 1.00 6.7 ? CB PRO 403 A 1 ATOM 3048 C CG PRO 403 . . A 1 14.020 56.382 59.436 1.00 11.2 ? CG PRO 403 A 1 ATOM 3049 C CD PRO 403 . . A 1 15.491 56.629 59.826 1.00 10.36 ? CD PRO 403 A 1 ATOM 3050 N N LEU 404 . . A 1 15.628 58.175 56.465 1.00 11.19 ? N LEU 404 A 1 ATOM 3051 C CA LEU 404 . . A 1 15.735 59.087 55.320 1.00 9.91 ? CA LEU 404 A 1 ATOM 3052 C C LEU 404 . . A 1 17.004 58.797 54.535 1.00 13.85 ? C LEU 404 A 1 ATOM 3053 O O LEU 404 . . A 1 17.003 58.677 53.314 1.00 16.68 ? O LEU 404 A 1 ATOM 3054 C CB LEU 404 . . A 1 15.669 60.553 55.770 1.00 5.07 ? CB LEU 404 A 1 ATOM 3055 C CG LEU 404 . . A 1 15.739 61.585 54.627 1.00 2.5 ? CG LEU 404 A 1 ATOM 3056 C CD1 LEU 404 . . A 1 14.649 62.656 54.746 1.00 2 ? CD1 LEU 404 A 1 ATOM 3057 C CD2 LEU 404 . . A 1 17.120 62.247 54.544 1.00 6.97 ? CD2 LEU 404 A 1 ATOM 3058 N N MET 405 . . A 1 18.117 58.637 55.263 1.00 12 ? N MET 405 A 1 ATOM 3059 C CA MET 405 . . A 1 19.348 58.326 54.539 1.00 10.39 ? CA MET 405 A 1 ATOM 3060 C C MET 405 . . A 1 19.229 57.001 53.802 1.00 10.1 ? C MET 405 A 1 ATOM 3061 O O MET 405 . . A 1 19.838 56.745 52.774 1.00 12.42 ? O MET 405 A 1 ATOM 3062 C CB MET 405 . . A 1 20.552 58.236 55.476 1.00 6.38 ? CB MET 405 A 1 ATOM 3063 C CG MET 405 . . A 1 20.791 59.550 56.205 1.00 8.23 ? CG MET 405 A 1 ATOM 3064 S SD MET 405 . . A 1 21.080 60.867 55.011 1.00 9.64 ? SD MET 405 A 1 ATOM 3065 C CE MET 405 . . A 1 22.706 60.365 54.398 1.00 6.69 ? CE MET 405 A 1 ATOM 3066 N N HIS 406 . . A 1 18.421 56.121 54.352 1.00 8.78 ? N HIS 406 A 1 ATOM 3067 C CA HIS 406 . . A 1 18.273 54.847 53.674 1.00 14.38 ? CA HIS 406 A 1 ATOM 3068 C C HIS 406 . . A 1 17.589 55.083 52.331 1.00 17.53 ? C HIS 406 A 1 ATOM 3069 O O HIS 406 . . A 1 18.028 54.641 51.274 1.00 22.81 ? O HIS 406 A 1 ATOM 3070 C CB HIS 406 . . A 1 17.449 53.885 54.554 1.00 14.21 ? CB HIS 406 A 1 ATOM 3071 C CG HIS 406 . . A 1 17.406 52.506 53.951 1.00 11.97 ? CG HIS 406 A 1 ATOM 3072 N ND1 HIS 406 . . A 1 18.492 51.722 53.819 1.00 8.45 ? ND1 HIS 406 A 1 ATOM 3073 C CD2 HIS 406 . . A 1 16.284 51.813 53.440 1.00 10.64 ? CD2 HIS 406 A 1 ATOM 3074 C CE1 HIS 406 . . A 1 18.058 50.585 53.250 1.00 10.91 ? CE1 HIS 406 A 1 ATOM 3075 N NE2 HIS 406 . . A 1 16.734 50.620 53.012 1.00 7.82 ? NE2 HIS 406 A 1 ATOM 3076 N N PHE 407 . . A 1 16.493 55.848 52.405 1.00 17.65 ? N PHE 407 A 1 ATOM 3077 C CA PHE 407 . . A 1 15.696 56.164 51.206 1.00 14.69 ? CA PHE 407 A 1 ATOM 3078 C C PHE 407 . . A 1 16.547 56.830 50.161 1.00 14.22 ? C PHE 407 A 1 ATOM 3079 O O PHE 407 . . A 1 16.575 56.427 49.013 1.00 17.34 ? O PHE 407 A 1 ATOM 3080 C CB PHE 407 . . A 1 14.542 57.078 51.605 1.00 12.33 ? CB PHE 407 A 1 ATOM 3081 C CG PHE 407 . . A 1 13.625 57.489 50.499 1.00 3.35 ? CG PHE 407 A 1 ATOM 3082 C CD1 PHE 407 . . A 1 12.684 56.579 50.008 1.00 5.65 ? CD1 PHE 407 A 1 ATOM 3083 C CD2 PHE 407 . . A 1 13.668 58.801 50.002 1.00 6.05 ? CD2 PHE 407 A 1 ATOM 3084 C CE1 PHE 407 . . A 1 11.771 56.991 49.026 1.00 8.33 ? CE1 PHE 407 A 1 ATOM 3085 C CE2 PHE 407 . . A 1 12.757 59.209 49.016 1.00 9.1 ? CE2 PHE 407 A 1 ATOM 3086 C CZ PHE 407 . . A 1 11.805 58.305 48.524 1.00 4.46 ? CZ PHE 407 A 1 ATOM 3087 N N VAL 408 . . A 1 17.279 57.849 50.591 1.00 12.31 ? N VAL 408 A 1 ATOM 3088 C CA VAL 408 . . A 1 18.151 58.552 49.671 1.00 9.26 ? CA VAL 408 A 1 ATOM 3089 C C VAL 408 . . A 1 19.090 57.619 48.972 1.00 11.77 ? C VAL 408 A 1 ATOM 3090 O O VAL 408 . . A 1 19.218 57.638 47.761 1.00 17.89 ? O VAL 408 A 1 ATOM 3091 C CB VAL 408 . . A 1 18.942 59.613 50.439 1.00 5.68 ? CB VAL 408 A 1 ATOM 3092 C CG1 VAL 408 . . A 1 20.075 60.236 49.642 1.00 4.05 ? CG1 VAL 408 A 1 ATOM 3093 C CG2 VAL 408 . . A 1 17.982 60.718 50.857 1.00 15.34 ? CG2 VAL 408 A 1 ATOM 3094 N N ASN 409 . . A 1 19.735 56.759 49.738 1.00 11.92 ? N ASN 409 A 1 ATOM 3095 C CA ASN 409 . . A 1 20.667 55.896 49.049 1.00 11.95 ? CA ASN 409 A 1 ATOM 3096 C C ASN 409 . . A 1 20.016 54.975 48.085 1.00 13.78 ? C ASN 409 A 1 ATOM 3097 O O ASN 409 . . A 1 20.558 54.718 47.022 1.00 17.57 ? O ASN 409 A 1 ATOM 3098 C CB ASN 409 . . A 1 21.513 55.093 50.010 1.00 17.99 ? CB ASN 409 A 1 ATOM 3099 C CG ASN 409 . . A 1 22.596 56.014 50.523 1.00 27.06 ? CG ASN 409 A 1 ATOM 3100 O OD1 ASN 409 . . A 1 23.575 56.287 49.842 1.00 31.47 ? OD1 ASN 409 A 1 ATOM 3101 N ND2 ASN 409 . . A 1 22.413 56.505 51.746 1.00 30.06 ? ND2 ASN 409 A 1 ATOM 3102 N N LYS 410 . . A 1 18.847 54.458 48.435 1.00 14.56 ? N LYS 410 A 1 ATOM 3103 C CA LYS 410 . . A 1 18.255 53.555 47.450 1.00 17 ? CA LYS 410 A 1 ATOM 3104 C C LYS 410 . . A 1 17.628 54.304 46.266 1.00 17.5 ? C LYS 410 A 1 ATOM 3105 O O LYS 410 . . A 1 17.487 53.799 45.165 1.00 19.56 ? O LYS 410 A 1 ATOM 3106 C CB LYS 410 . . A 1 17.248 52.611 48.122 1.00 20.71 ? CB LYS 410 A 1 ATOM 3107 C CG LYS 410 . . A 1 17.908 51.718 49.185 1.00 20.55 ? CG LYS 410 A 1 ATOM 3108 C CD LYS 410 . . A 1 17.452 50.251 49.115 1.00 26.51 ? CD LYS 410 A 1 ATOM 3109 C CE LYS 410 . . A 1 18.611 49.238 49.018 1.00 29.06 ? CE LYS 410 A 1 ATOM 3110 N NZ LYS 410 . . A 1 18.277 48.013 49.749 1.00 39.74 ? NZ LYS 410 A 1 ATOM 3111 N N TYR 411 . . A 1 17.242 55.543 46.489 1.00 16.18 ? N TYR 411 A 1 ATOM 3112 C CA TYR 411 . . A 1 16.627 56.259 45.386 1.00 18.03 ? CA TYR 411 A 1 ATOM 3113 C C TYR 411 . . A 1 17.659 56.751 44.412 1.00 22.49 ? C TYR 411 A 1 ATOM 3114 O O TYR 411 . . A 1 17.502 56.663 43.201 1.00 22.41 ? O TYR 411 A 1 ATOM 3115 C CB TYR 411 . . A 1 15.854 57.471 45.904 1.00 11.23 ? CB TYR 411 A 1 ATOM 3116 C CG TYR 411 . . A 1 14.999 58.125 44.836 1.00 5.6 ? CG TYR 411 A 1 ATOM 3117 C CD1 TYR 411 . . A 1 13.747 57.578 44.508 1.00 2.08 ? CD1 TYR 411 A 1 ATOM 3118 C CD2 TYR 411 . . A 1 15.428 59.307 44.207 1.00 4.34 ? CD2 TYR 411 A 1 ATOM 3119 C CE1 TYR 411 . . A 1 12.913 58.220 43.586 1.00 4.24 ? CE1 TYR 411 A 1 ATOM 3120 C CE2 TYR 411 . . A 1 14.598 59.950 43.287 1.00 2 ? CE2 TYR 411 A 1 ATOM 3121 C CZ TYR 411 . . A 1 13.344 59.409 42.977 1.00 8.61 ? CZ TYR 411 A 1 ATOM 3122 O OH TYR 411 . . A 1 12.557 60.074 42.057 1.00 16.66 ? OH TYR 411 A 1 ATOM 3123 N N THR 412 . . A 1 18.740 57.293 44.956 1.00 24.51 ? N THR 412 A 1 ATOM 3124 C CA THR 412 . . A 1 19.797 57.830 44.105 1.00 25.23 ? CA THR 412 A 1 ATOM 3125 C C THR 412 . . A 1 20.306 56.858 43.091 1.00 22.66 ? C THR 412 A 1 ATOM 3126 O O THR 412 . . A 1 20.812 57.270 42.056 1.00 23.24 ? O THR 412 A 1 ATOM 3127 C CB THR 412 . . A 1 20.895 58.461 44.978 1.00 24.6 ? CB THR 412 A 1 ATOM 3128 O OG1 THR 412 . . A 1 20.281 59.445 45.809 1.00 26.37 ? OG1 THR 412 A 1 ATOM 3129 C CG2 THR 412 . . A 1 21.998 59.210 44.205 1.00 26.6 ? CG2 THR 412 A 1 ATOM 3130 N N LYS 413 . . A 1 20.163 55.564 43.354 1.00 23.19 ? N LYS 413 A 1 ATOM 3131 C CA LYS 413 . . A 1 20.682 54.713 42.345 1.00 25.73 ? CA LYS 413 A 1 ATOM 3132 C C LYS 413 . . A 1 19.917 54.864 41.029 1.00 26.73 ? C LYS 413 A 1 ATOM 3133 O O LYS 413 . . A 1 20.461 54.651 40.014 1.00 28.6 ? O LYS 413 A 1 ATOM 3134 C CB LYS 413 . . A 1 20.665 53.230 42.754 1.00 24.16 ? CB LYS 413 A 1 ATOM 3135 C CG LYS 413 . . A 1 21.693 52.927 43.883 1.00 27.52 ? CG LYS 413 A 1 ATOM 3136 C CD LYS 413 . . A 1 21.330 51.727 44.779 1.00 36.17 ? CD LYS 413 A 1 ATOM 3137 N N PHE 414 . . A 1 18.623 55.180 41.183 1.00 28.42 ? N PHE 414 A 1 ATOM 3138 C CA PHE 414 . . A 1 17.814 55.245 39.972 1.00 29.89 ? CA PHE 414 A 1 ATOM 3139 C C PHE 414 . . A 1 17.061 56.556 39.706 1.00 28.33 ? C PHE 414 A 1 ATOM 3140 O O PHE 414 . . A 1 16.297 56.674 38.736 1.00 31.27 ? O PHE 414 A 1 ATOM 3141 C CB PHE 414 . . A 1 16.740 54.146 40.065 1.00 32.75 ? CB PHE 414 A 1 ATOM 3142 C CG PHE 414 . . A 1 17.272 52.746 40.301 1.00 37.5 ? CG PHE 414 A 1 ATOM 3143 C CD1 PHE 414 . . A 1 18.572 52.276 40.169 1.00 44.88 ? CD1 PHE 414 A 1 ATOM 3144 C CD2 PHE 414 . . A 1 16.344 51.858 40.722 1.00 43.49 ? CD2 PHE 414 A 1 ATOM 3145 C CE1 PHE 414 . . A 1 18.984 51.007 40.512 1.00 50.06 ? CE1 PHE 414 A 1 ATOM 3146 C CE2 PHE 414 . . A 1 16.694 50.529 41.049 1.00 45.95 ? CE2 PHE 414 A 1 ATOM 3147 C CZ PHE 414 . . A 1 18.030 50.125 40.954 1.00 46.66 ? CZ PHE 414 A 1 ATOM 3148 N N GLY 415 . . A 1 17.218 57.553 40.575 1.00 26.12 ? N GLY 415 A 1 ATOM 3149 C CA GLY 415 . . A 1 16.485 58.772 40.358 1.00 25.57 ? CA GLY 415 A 1 ATOM 3150 C C GLY 415 . . A 1 17.222 59.643 39.391 1.00 25.05 ? C GLY 415 A 1 ATOM 3151 O O GLY 415 . . A 1 18.299 59.318 38.929 1.00 23.29 ? O GLY 415 A 1 ATOM 3152 N N ASN 416 . . A 1 16.658 60.812 39.103 1.00 28.85 ? N ASN 416 A 1 ATOM 3153 C CA ASN 416 . . A 1 17.307 61.714 38.161 1.00 34.03 ? CA ASN 416 A 1 ATOM 3154 C C ASN 416 . . A 1 17.867 62.946 38.848 1.00 33.9 ? C ASN 416 A 1 ATOM 3155 O O ASN 416 . . A 1 17.753 64.054 38.351 1.00 35.24 ? O ASN 416 A 1 ATOM 3156 C CB ASN 416 . . A 1 16.331 62.053 36.999 1.00 39.49 ? CB ASN 416 A 1 ATOM 3157 C CG ASN 416 . . A 1 16.946 62.694 35.738 1.00 42.24 ? CG ASN 416 A 1 ATOM 3158 O OD1 ASN 416 . . A 1 16.387 63.603 35.139 1.00 46.71 ? OD1 ASN 416 A 1 ATOM 3159 N ND2 ASN 416 . . A 1 18.100 62.178 35.308 1.00 38.36 ? ND2 ASN 416 A 1 ATOM 3160 N N GLY 417 . . A 1 18.467 62.755 40.028 1.00 37.53 ? N GLY 417 A 1 ATOM 3161 C CA GLY 417 . . A 1 19.061 63.874 40.788 1.00 35.91 ? CA GLY 417 A 1 ATOM 3162 C C GLY 417 . . A 1 18.572 63.903 42.225 1.00 30.56 ? C GLY 417 A 1 ATOM 3163 O O GLY 417 . . A 1 17.407 63.631 42.488 1.00 29.49 ? O GLY 417 A 1 ATOM 3164 N N THR 418 . . A 1 19.465 64.226 43.162 1.00 27.58 ? N THR 418 A 1 ATOM 3165 C CA THR 418 . . A 1 19.038 64.247 44.557 1.00 27.31 ? CA THR 418 A 1 ATOM 3166 C C THR 418 . . A 1 19.764 65.383 45.256 1.00 25.21 ? C THR 418 A 1 ATOM 3167 O O THR 418 . . A 1 20.978 65.478 45.111 1.00 26.31 ? O THR 418 A 1 ATOM 3168 C CB THR 418 . . A 1 19.424 62.879 45.187 1.00 23.65 ? CB THR 418 A 1 ATOM 3169 O OG1 THR 418 . . A 1 18.789 61.811 44.470 1.00 29.4 ? OG1 THR 418 A 1 ATOM 3170 C CG2 THR 418 . . A 1 19.017 62.701 46.648 1.00 21.43 ? CG2 THR 418 A 1 ATOM 3171 N N TYR 419 . . A 1 19.030 66.227 45.997 1.00 22.29 ? N TYR 419 A 1 ATOM 3172 C CA TYR 419 . . A 1 19.643 67.346 46.738 1.00 25.88 ? CA TYR 419 A 1 ATOM 3173 C C TYR 419 . . A 1 19.254 67.124 48.199 1.00 25.8 ? C TYR 419 A 1 ATOM 3174 O O TYR 419 . . A 1 18.079 66.883 48.465 1.00 27.82 ? O TYR 419 A 1 ATOM 3175 C CB TYR 419 . . A 1 19.164 68.702 46.184 1.00 30.13 ? CB TYR 419 A 1 ATOM 3176 C CG TYR 419 . . A 1 19.512 68.841 44.711 1.00 29.73 ? CG TYR 419 A 1 ATOM 3177 C CD1 TYR 419 . . A 1 18.600 68.368 43.751 1.00 31.8 ? CD1 TYR 419 A 1 ATOM 3178 C CD2 TYR 419 . . A 1 20.734 69.407 44.287 1.00 26.44 ? CD2 TYR 419 A 1 ATOM 3179 C CE1 TYR 419 . . A 1 18.899 68.453 42.387 1.00 32.84 ? CE1 TYR 419 A 1 ATOM 3180 C CE2 TYR 419 . . A 1 21.036 69.489 42.917 1.00 27.55 ? CE2 TYR 419 A 1 ATOM 3181 C CZ TYR 419 . . A 1 20.114 69.013 41.961 1.00 31.05 ? CZ TYR 419 A 1 ATOM 3182 O OH TYR 419 . . A 1 20.364 69.090 40.602 1.00 31.88 ? OH TYR 419 A 1 ATOM 3183 N N LEU 420 . . A 1 20.228 67.176 49.121 1.00 19.41 ? N LEU 420 A 1 ATOM 3184 C CA LEU 420 . . A 1 20.014 66.915 50.540 1.00 17.98 ? CA LEU 420 A 1 ATOM 3185 C C LEU 420 . . A 1 20.492 68.074 51.392 1.00 19.04 ? C LEU 420 A 1 ATOM 3186 O O LEU 420 . . A 1 21.580 68.595 51.158 1.00 16.48 ? O LEU 420 A 1 ATOM 3187 C CB LEU 420 . . A 1 20.834 65.657 50.884 1.00 13.19 ? CB LEU 420 A 1 ATOM 3188 C CG LEU 420 . . A 1 20.683 65.139 52.324 1.00 13.97 ? CG LEU 420 A 1 ATOM 3189 C CD1 LEU 420 . . A 1 19.221 64.883 52.694 1.00 13.11 ? CD1 LEU 420 A 1 ATOM 3190 C CD2 LEU 420 . . A 1 21.501 63.860 52.553 1.00 9.68 ? CD2 LEU 420 A 1 ATOM 3191 N N TYR 421 . . A 1 19.674 68.470 52.388 1.00 20 ? N TYR 421 A 1 ATOM 3192 C CA TYR 421 . . A 1 20.041 69.576 53.300 1.00 21.21 ? CA TYR 421 A 1 ATOM 3193 C C TYR 421 . . A 1 19.942 69.123 54.759 1.00 22.16 ? C TYR 421 A 1 ATOM 3194 O O TYR 421 . . A 1 19.268 68.147 55.083 1.00 27.68 ? O TYR 421 A 1 ATOM 3195 C CB TYR 421 . . A 1 19.160 70.825 53.113 1.00 18.16 ? CB TYR 421 A 1 ATOM 3196 C CG TYR 421 . . A 1 17.717 70.594 53.501 1.00 20.61 ? CG TYR 421 A 1 ATOM 3197 C CD1 TYR 421 . . A 1 16.780 70.057 52.595 1.00 18.3 ? CD1 TYR 421 A 1 ATOM 3198 C CD2 TYR 421 . . A 1 17.312 70.898 54.806 1.00 17.41 ? CD2 TYR 421 A 1 ATOM 3199 C CE1 TYR 421 . . A 1 15.451 69.838 53.002 1.00 18.02 ? CE1 TYR 421 A 1 ATOM 3200 C CE2 TYR 421 . . A 1 15.996 70.665 55.207 1.00 18.17 ? CE2 TYR 421 A 1 ATOM 3201 C CZ TYR 421 . . A 1 15.057 70.145 54.313 1.00 17.49 ? CZ TYR 421 A 1 ATOM 3202 O OH TYR 421 . . A 1 13.749 69.954 54.734 1.00 23.43 ? OH TYR 421 A 1 ATOM 3203 N N PHE 422 . . A 1 20.608 69.887 55.631 1.00 19.35 ? N PHE 422 A 1 ATOM 3204 C CA PHE 422 . . A 1 20.637 69.652 57.073 1.00 16.89 ? CA PHE 422 A 1 ATOM 3205 C C PHE 422 . . A 1 20.322 71.005 57.627 1.00 15.31 ? C PHE 422 A 1 ATOM 3206 O O PHE 422 . . A 1 21.156 71.895 57.543 1.00 17.01 ? O PHE 422 A 1 ATOM 3207 C CB PHE 422 . . A 1 22.054 69.215 57.459 1.00 17.68 ? CB PHE 422 A 1 ATOM 3208 C CG PHE 422 . . A 1 22.178 68.850 58.909 1.00 18.34 ? CG PHE 422 A 1 ATOM 3209 C CD1 PHE 422 . . A 1 21.524 67.705 59.394 1.00 17.93 ? CD1 PHE 422 A 1 ATOM 3210 C CD2 PHE 422 . . A 1 22.957 69.638 59.779 1.00 20.27 ? CD2 PHE 422 A 1 ATOM 3211 C CE1 PHE 422 . . A 1 21.650 67.347 60.742 1.00 16.41 ? CE1 PHE 422 A 1 ATOM 3212 C CE2 PHE 422 . . A 1 23.087 69.277 61.123 1.00 16.33 ? CE2 PHE 422 A 1 ATOM 3213 C CZ PHE 422 . . A 1 22.431 68.132 61.601 1.00 17.51 ? CZ PHE 422 A 1 ATOM 3214 N N PHE 423 . . A 1 19.102 71.191 58.111 1.00 14.66 ? N PHE 423 A 1 ATOM 3215 C CA PHE 423 . . A 1 18.694 72.484 58.631 1.00 16.94 ? CA PHE 423 A 1 ATOM 3216 C C PHE 423 . . A 1 19.040 72.523 60.103 1.00 20.96 ? C PHE 423 A 1 ATOM 3217 O O PHE 423 . . A 1 18.555 71.738 60.923 1.00 26.49 ? O PHE 423 A 1 ATOM 3218 C CB PHE 423 . . A 1 17.200 72.684 58.390 1.00 12.96 ? CB PHE 423 A 1 ATOM 3219 C CG PHE 423 . . A 1 16.724 74.040 58.834 1.00 12.99 ? CG PHE 423 A 1 ATOM 3220 C CD1 PHE 423 . . A 1 16.886 75.165 58.004 1.00 14.02 ? CD1 PHE 423 A 1 ATOM 3221 C CD2 PHE 423 . . A 1 16.100 74.192 60.080 1.00 17.13 ? CD2 PHE 423 A 1 ATOM 3222 C CE1 PHE 423 . . A 1 16.416 76.428 58.401 1.00 11.33 ? CE1 PHE 423 A 1 ATOM 3223 C CE2 PHE 423 . . A 1 15.623 75.456 60.481 1.00 20.89 ? CE2 PHE 423 A 1 ATOM 3224 C CZ PHE 423 . . A 1 15.778 76.573 59.637 1.00 15.84 ? CZ PHE 423 A 1 ATOM 3225 N N ASN 424 . . A 1 19.894 73.481 60.441 1.00 18.24 ? N ASN 424 A 1 ATOM 3226 C CA ASN 424 . . A 1 20.337 73.577 61.812 1.00 14.83 ? CA ASN 424 A 1 ATOM 3227 C C ASN 424 . . A 1 20.403 74.990 62.302 1.00 12.86 ? C ASN 424 A 1 ATOM 3228 O O ASN 424 . . A 1 21.415 75.403 62.828 1.00 16.41 ? O ASN 424 A 1 ATOM 3229 C CB ASN 424 . . A 1 21.694 72.892 61.978 1.00 9.86 ? CB ASN 424 A 1 ATOM 3230 C CG ASN 424 . . A 1 22.744 73.517 61.102 1.00 14.25 ? CG ASN 424 A 1 ATOM 3231 O OD1 ASN 424 . . A 1 22.489 74.376 60.268 1.00 19.01 ? OD1 ASN 424 A 1 ATOM 3232 N ND2 ASN 424 . . A 1 23.976 73.051 61.272 1.00 17.43 ? ND2 ASN 424 A 1 ATOM 3233 N N HIS 425 . . A 1 19.324 75.737 62.152 1.00 14.01 ? N HIS 425 A 1 ATOM 3234 C CA HIS 425 . . A 1 19.291 77.111 62.619 1.00 14.7 ? CA HIS 425 A 1 ATOM 3235 C C HIS 425 . . A 1 18.127 77.227 63.581 1.00 20.28 ? C HIS 425 A 1 ATOM 3236 O O HIS 425 . . A 1 17.025 76.743 63.342 1.00 22.87 ? O HIS 425 A 1 ATOM 3237 C CB HIS 425 . . A 1 19.069 78.038 61.424 1.00 13.69 ? CB HIS 425 A 1 ATOM 3238 C CG HIS 425 . . A 1 18.758 79.457 61.849 1.00 16.2 ? CG HIS 425 A 1 ATOM 3239 N ND1 HIS 425 . . A 1 19.673 80.364 62.264 1.00 14.43 ? ND1 HIS 425 A 1 ATOM 3240 C CD2 HIS 425 . . A 1 17.483 80.067 61.888 1.00 16.15 ? CD2 HIS 425 A 1 ATOM 3241 C CE1 HIS 425 . . A 1 18.988 81.491 62.540 1.00 13.89 ? CE1 HIS 425 A 1 ATOM 3242 N NE2 HIS 425 . . A 1 17.667 81.335 62.316 1.00 13.71 ? NE2 HIS 425 A 1 ATOM 3243 N N ARG 426 . . A 1 18.386 77.897 64.696 1.00 24.28 ? N ARG 426 A 1 ATOM 3244 C CA ARG 426 . . A 1 17.337 78.083 65.683 1.00 27.35 ? CA ARG 426 A 1 ATOM 3245 C C ARG 426 . . A 1 16.832 79.506 65.509 1.00 27.39 ? C ARG 426 A 1 ATOM 3246 O O ARG 426 . . A 1 17.588 80.471 65.630 1.00 26.12 ? O ARG 426 A 1 ATOM 3247 C CB ARG 426 . . A 1 17.902 77.842 67.106 1.00 30.12 ? CB ARG 426 A 1 ATOM 3248 C CG ARG 426 . . A 1 16.810 77.838 68.200 1.00 36.19 ? CG ARG 426 A 1 ATOM 3249 C CD ARG 426 . . A 1 17.260 77.301 69.568 1.00 36.3 ? CD ARG 426 A 1 ATOM 3250 N NE ARG 426 . . A 1 16.233 77.525 70.574 1.00 39.87 ? NE ARG 426 A 1 ATOM 3251 C CZ ARG 426 . . A 1 16.103 78.735 71.150 1.00 44.86 ? CZ ARG 426 A 1 ATOM 3252 N NH1 ARG 426 . . A 1 16.896 79.766 70.825 1.00 45.41 ? NH1 ARG 426 A 1 ATOM 3253 N NH2 ARG 426 . . A 1 15.158 78.908 72.068 1.00 46.68 ? NH2 ARG 426 A 1 ATOM 3254 N N ALA 427 . . A 1 15.526 79.628 65.219 1.00 25.42 ? N ALA 427 A 1 ATOM 3255 C CA ALA 427 . . A 1 15.003 80.979 65.054 1.00 24.06 ? CA ALA 427 A 1 ATOM 3256 C C ALA 427 . . A 1 15.285 81.755 66.302 1.00 24.95 ? C ALA 427 A 1 ATOM 3257 O O ALA 427 . . A 1 15.147 81.236 67.399 1.00 23.58 ? O ALA 427 A 1 ATOM 3258 C CB ALA 427 . . A 1 13.487 81.020 64.833 1.00 21.86 ? CB ALA 427 A 1 ATOM 3259 N N SER 428 . . A 1 15.636 83.023 66.100 1.00 27.92 ? N SER 428 A 1 ATOM 3260 C CA SER 428 . . A 1 15.952 83.883 67.235 1.00 27.44 ? CA SER 428 A 1 ATOM 3261 C C SER 428 . . A 1 14.768 84.113 68.163 1.00 27.61 ? C SER 428 A 1 ATOM 3262 O O SER 428 . . A 1 14.926 84.401 69.339 1.00 33.83 ? O SER 428 A 1 ATOM 3263 C CB SER 428 . . A 1 16.575 85.213 66.778 1.00 25.08 ? CB SER 428 A 1 ATOM 3264 O OG SER 428 . . A 1 15.802 85.842 65.750 1.00 27.48 ? OG SER 428 A 1 ATOM 3265 N N ASN 429 . . A 1 13.572 83.993 67.608 1.00 25.58 ? N ASN 429 A 1 ATOM 3266 C CA ASN 429 . . A 1 12.360 84.182 68.382 1.00 26.14 ? CA ASN 429 A 1 ATOM 3267 C C ASN 429 . . A 1 11.719 82.855 68.810 1.00 29.45 ? C ASN 429 A 1 ATOM 3268 O O ASN 429 . . A 1 10.538 82.806 69.149 1.00 31.59 ? O ASN 429 A 1 ATOM 3269 C CB ASN 429 . . A 1 11.360 85.021 67.566 1.00 27.84 ? CB ASN 429 A 1 ATOM 3270 C CG ASN 429 . . A 1 11.162 84.534 66.142 1.00 30.89 ? CG ASN 429 A 1 ATOM 3271 O OD1 ASN 429 . . A 1 11.689 83.507 65.720 1.00 28.88 ? OD1 ASN 429 A 1 ATOM 3272 N ND2 ASN 429 . . A 1 10.414 85.321 65.380 1.00 31.96 ? ND2 ASN 429 A 1 ATOM 3273 N N LEU 430 . . A 1 12.494 81.755 68.801 1.00 27.22 ? N LEU 430 A 1 ATOM 3274 C CA LEU 430 . . A 1 11.872 80.491 69.183 1.00 24.25 ? CA LEU 430 A 1 ATOM 3275 C C LEU 430 . . A 1 11.330 80.608 70.604 1.00 25.62 ? C LEU 430 A 1 ATOM 3276 O O LEU 430 . . A 1 12.050 81.102 71.463 1.00 28.75 ? O LEU 430 A 1 ATOM 3277 C CB LEU 430 . . A 1 12.928 79.358 69.116 1.00 22.89 ? CB LEU 430 A 1 ATOM 3278 C CG LEU 430 . . A 1 12.497 78.024 68.491 1.00 21.01 ? CG LEU 430 A 1 ATOM 3279 C CD1 LEU 430 . . A 1 11.098 77.558 68.878 1.00 25.25 ? CD1 LEU 430 A 1 ATOM 3280 C CD2 LEU 430 . . A 1 12.610 78.064 66.978 1.00 32.12 ? CD2 LEU 430 A 1 ATOM 3281 N N VAL 431 . . A 1 10.083 80.155 70.846 1.00 24.53 ? N VAL 431 A 1 ATOM 3282 C CA VAL 431 . . A 1 9.550 80.220 72.222 1.00 23.47 ? CA VAL 431 A 1 ATOM 3283 C C VAL 431 . . A 1 9.752 78.924 73.018 1.00 20.42 ? C VAL 431 A 1 ATOM 3284 O O VAL 431 . . A 1 9.338 78.790 74.157 1.00 22.54 ? O VAL 431 A 1 ATOM 3285 C CB VAL 431 . . A 1 8.045 80.571 72.220 1.00 20.23 ? CB VAL 431 A 1 ATOM 3286 C CG1 VAL 431 . . A 1 7.851 81.943 71.578 1.00 24.35 ? CG1 VAL 431 A 1 ATOM 3287 C CG2 VAL 431 . . A 1 7.178 79.519 71.508 1.00 17.82 ? CG2 VAL 431 A 1 ATOM 3288 N N TRP 432 . . A 1 10.322 77.925 72.377 1.00 16.34 ? N TRP 432 A 1 ATOM 3289 C CA TRP 432 . . A 1 10.549 76.664 73.056 1.00 14.4 ? CA TRP 432 A 1 ATOM 3290 C C TRP 432 . . A 1 11.928 76.825 73.709 1.00 13.99 ? C TRP 432 A 1 ATOM 3291 O O TRP 432 . . A 1 12.698 77.677 73.290 1.00 13.34 ? O TRP 432 A 1 ATOM 3292 C CB TRP 432 . . A 1 10.491 75.491 72.050 1.00 11.71 ? CB TRP 432 A 1 ATOM 3293 C CG TRP 432 . . A 1 9.087 75.215 71.549 1.00 13.78 ? CG TRP 432 A 1 ATOM 3294 C CD1 TRP 432 . . A 1 8.494 75.696 70.352 1.00 14.89 ? CD1 TRP 432 A 1 ATOM 3295 C CD2 TRP 432 . . A 1 8.113 74.417 72.184 1.00 15.44 ? CD2 TRP 432 A 1 ATOM 3296 N NE1 TRP 432 . . A 1 7.217 75.230 70.222 1.00 13.83 ? NE1 TRP 432 A 1 ATOM 3297 C CE2 TRP 432 . . A 1 6.919 74.434 71.305 1.00 16.22 ? CE2 TRP 432 A 1 ATOM 3298 C CE3 TRP 432 . . A 1 8.058 73.711 73.388 1.00 16.05 ? CE3 TRP 432 A 1 ATOM 3299 C CZ2 TRP 432 . . A 1 5.771 73.727 71.707 1.00 14.52 ? CZ2 TRP 432 A 1 ATOM 3300 C CZ3 TRP 432 . . A 1 6.884 73.027 73.752 1.00 15.01 ? CZ3 TRP 432 A 1 ATOM 3301 C CH2 TRP 432 . . A 1 5.757 73.028 72.921 1.00 12.98 ? CH2 TRP 432 A 1 ATOM 3302 N N PRO 433 . . A 1 12.245 76.018 74.743 1.00 12.67 ? N PRO 433 A 1 ATOM 3303 C CA PRO 433 . . A 1 13.523 76.153 75.404 1.00 9.19 ? CA PRO 433 A 1 ATOM 3304 C C PRO 433 . . A 1 14.678 75.802 74.534 1.00 12.11 ? C PRO 433 A 1 ATOM 3305 O O PRO 433 . . A 1 14.623 74.982 73.635 1.00 21.23 ? O PRO 433 A 1 ATOM 3306 C CB PRO 433 . . A 1 13.459 75.154 76.556 1.00 8.32 ? CB PRO 433 A 1 ATOM 3307 C CG PRO 433 . . A 1 12.309 74.202 76.229 1.00 4.9 ? CG PRO 433 A 1 ATOM 3308 C CD PRO 433 . . A 1 11.370 75.011 75.342 1.00 9.63 ? CD PRO 433 A 1 ATOM 3309 N N GLU 434 . . A 1 15.797 76.398 74.910 1.00 15.38 ? N GLU 434 A 1 ATOM 3310 C CA GLU 434 . . A 1 17.052 76.209 74.207 1.00 14.21 ? CA GLU 434 A 1 ATOM 3311 C C GLU 434 . . A 1 17.471 74.746 74.132 1.00 13.83 ? C GLU 434 A 1 ATOM 3312 O O GLU 434 . . A 1 18.152 74.354 73.203 1.00 17.17 ? O GLU 434 A 1 ATOM 3313 C CB GLU 434 . . A 1 18.131 77.082 74.901 1.00 12.25 ? CB GLU 434 A 1 ATOM 3314 C CG GLU 434 . . A 1 19.471 77.250 74.154 1.00 20.68 ? CG GLU 434 A 1 ATOM 3315 N N TRP 435 . . A 1 17.062 73.930 75.109 1.00 13.6 ? N TRP 435 A 1 ATOM 3316 C CA TRP 435 . . A 1 17.525 72.544 75.044 1.00 13.74 ? CA TRP 435 A 1 ATOM 3317 C C TRP 435 . . A 1 16.939 71.785 73.877 1.00 16.4 ? C TRP 435 A 1 ATOM 3318 O O TRP 435 . . A 1 17.517 70.819 73.400 1.00 23.41 ? O TRP 435 A 1 ATOM 3319 C CB TRP 435 . . A 1 17.391 71.777 76.402 1.00 13.33 ? CB TRP 435 A 1 ATOM 3320 C CG TRP 435 . . A 1 15.962 71.442 76.812 1.00 7.61 ? CG TRP 435 A 1 ATOM 3321 C CD1 TRP 435 . . A 1 15.117 72.204 77.650 1.00 5.44 ? CD1 TRP 435 A 1 ATOM 3322 C CD2 TRP 435 . . A 1 15.215 70.325 76.407 1.00 5.75 ? CD2 TRP 435 A 1 ATOM 3323 N NE1 TRP 435 . . A 1 13.895 71.623 77.769 1.00 2 ? NE1 TRP 435 A 1 ATOM 3324 C CE2 TRP 435 . . A 1 13.876 70.476 77.028 1.00 4 ? CE2 TRP 435 A 1 ATOM 3325 C CE3 TRP 435 . . A 1 15.492 69.206 75.613 1.00 5.4 ? CE3 TRP 435 A 1 ATOM 3326 C CZ2 TRP 435 . . A 1 12.889 69.511 76.783 1.00 5.82 ? CZ2 TRP 435 A 1 ATOM 3327 C CZ3 TRP 435 . . A 1 14.484 68.250 75.403 1.00 9.91 ? CZ3 TRP 435 A 1 ATOM 3328 C CH2 TRP 435 . . A 1 13.197 68.405 75.967 1.00 8.73 ? CH2 TRP 435 A 1 ATOM 3329 N N MET 436 . . A 1 15.758 72.216 73.436 1.00 16.03 ? N MET 436 A 1 ATOM 3330 C CA MET 436 . . A 1 15.126 71.534 72.318 1.00 17.89 ? CA MET 436 A 1 ATOM 3331 C C MET 436 . . A 1 15.859 71.830 70.984 1.00 20.1 ? C MET 436 A 1 ATOM 3332 O O MET 436 . . A 1 15.715 71.137 69.985 1.00 20.8 ? O MET 436 A 1 ATOM 3333 C CB MET 436 . . A 1 13.632 71.873 72.286 1.00 14.73 ? CB MET 436 A 1 ATOM 3334 C CG MET 436 . . A 1 12.913 71.395 73.543 1.00 10.31 ? CG MET 436 A 1 ATOM 3335 S SD MET 436 . . A 1 11.190 71.974 73.524 1.00 13.56 ? SD MET 436 A 1 ATOM 3336 C CE MET 436 . . A 1 10.487 70.820 72.309 1.00 13.12 ? CE MET 436 A 1 ATOM 3337 N N GLY 437 . . A 1 16.660 72.895 70.964 1.00 20.64 ? N GLY 437 A 1 ATOM 3338 C CA GLY 437 . . A 1 17.403 73.168 69.739 1.00 18.75 ? CA GLY 437 A 1 ATOM 3339 C C GLY 437 . . A 1 16.552 73.492 68.521 1.00 17.03 ? C GLY 437 A 1 ATOM 3340 O O GLY 437 . . A 1 15.594 74.256 68.593 1.00 18.08 ? O GLY 437 A 1 ATOM 3341 N N VAL 438 . . A 1 16.977 72.905 67.382 1.00 12.62 ? N VAL 438 A 1 ATOM 3342 C CA VAL 438 . . A 1 16.330 73.055 66.081 1.00 9.94 ? CA VAL 438 A 1 ATOM 3343 C C VAL 438 . . A 1 15.270 71.965 66.028 1.00 6.84 ? C VAL 438 A 1 ATOM 3344 O O VAL 438 . . A 1 15.538 70.830 65.653 1.00 2 ? O VAL 438 A 1 ATOM 3345 C CB VAL 438 . . A 1 17.385 72.902 64.976 1.00 6.49 ? CB VAL 438 A 1 ATOM 3346 C CG1 VAL 438 . . A 1 16.813 73.247 63.604 1.00 12.47 ? CG1 VAL 438 A 1 ATOM 3347 C CG2 VAL 438 . . A 1 18.622 73.766 65.262 1.00 4.15 ? CG2 VAL 438 A 1 ATOM 3348 N N ILE 439 . . A 1 14.062 72.371 66.379 1.00 8.21 ? N ILE 439 A 1 ATOM 3349 C CA ILE 439 . . A 1 12.963 71.434 66.493 1.00 9.83 ? CA ILE 439 A 1 ATOM 3350 C C ILE 439 . . A 1 12.315 70.981 65.199 1.00 12.68 ? C ILE 439 A 1 ATOM 3351 O O ILE 439 . . A 1 12.240 71.645 64.166 1.00 17.5 ? O ILE 439 A 1 ATOM 3352 C CB ILE 439 . . A 1 11.928 72.134 67.412 1.00 8.73 ? CB ILE 439 A 1 ATOM 3353 C CG1 ILE 439 . . A 1 12.536 72.553 68.764 1.00 5.52 ? CG1 ILE 439 A 1 ATOM 3354 C CG2 ILE 439 . . A 1 10.641 71.337 67.687 1.00 9.39 ? CG2 ILE 439 A 1 ATOM 3355 C CD1 ILE 439 . . A 1 11.738 73.672 69.435 1.00 2 ? CD1 ILE 439 A 1 ATOM 3356 N N HIS 440 . . A 1 11.787 69.767 65.315 1.00 10.68 ? N HIS 440 A 1 ATOM 3357 C CA HIS 440 . . A 1 11.053 69.108 64.252 1.00 9.48 ? CA HIS 440 A 1 ATOM 3358 C C HIS 440 . . A 1 9.911 70.051 63.934 1.00 9.31 ? C HIS 440 A 1 ATOM 3359 O O HIS 440 . . A 1 9.208 70.462 64.829 1.00 8.12 ? O HIS 440 A 1 ATOM 3360 C CB HIS 440 . . A 1 10.550 67.777 64.839 1.00 8.57 ? CB HIS 440 A 1 ATOM 3361 C CG HIS 440 . . A 1 9.657 66.946 63.948 1.00 7.99 ? CG HIS 440 A 1 ATOM 3362 N ND1 HIS 440 . . A 1 10.086 66.014 63.073 1.00 6.63 ? ND1 HIS 440 A 1 ATOM 3363 C CD2 HIS 440 . . A 1 8.240 66.895 63.984 1.00 9.96 ? CD2 HIS 440 A 1 ATOM 3364 C CE1 HIS 440 . . A 1 8.975 65.395 62.600 1.00 12.43 ? CE1 HIS 440 A 1 ATOM 3365 N NE2 HIS 440 . . A 1 7.845 65.912 63.137 1.00 10.39 ? NE2 HIS 440 A 1 ATOM 3366 N N GLY 441 . . A 1 9.782 70.443 62.665 1.00 12.04 ? N GLY 441 A 1 ATOM 3367 C CA GLY 441 . . A 1 8.713 71.358 62.293 1.00 8.35 ? CA GLY 441 A 1 ATOM 3368 C C GLY 441 . . A 1 9.180 72.772 62.174 1.00 8.92 ? C GLY 441 A 1 ATOM 3369 O O GLY 441 . . A 1 8.565 73.583 61.507 1.00 9.77 ? O GLY 441 A 1 ATOM 3370 N N TYR 442 . . A 1 10.356 73.065 62.706 1.00 8.66 ? N TYR 442 A 1 ATOM 3371 C CA TYR 442 . . A 1 10.755 74.475 62.684 1.00 11.82 ? CA TYR 442 A 1 ATOM 3372 C C TYR 442 . . A 1 11.364 75.119 61.445 1.00 13.54 ? C TYR 442 A 1 ATOM 3373 O O TYR 442 . . A 1 11.672 76.305 61.457 1.00 20.09 ? O TYR 442 A 1 ATOM 3374 C CB TYR 442 . . A 1 11.369 74.815 64.079 1.00 11.19 ? CB TYR 442 A 1 ATOM 3375 C CG TYR 442 . . A 1 10.204 74.997 65.047 1.00 7.21 ? CG TYR 442 A 1 ATOM 3376 C CD1 TYR 442 . . A 1 9.504 73.889 65.567 1.00 5.33 ? CD1 TYR 442 A 1 ATOM 3377 C CD2 TYR 442 . . A 1 9.715 76.291 65.292 1.00 2 ? CD2 TYR 442 A 1 ATOM 3378 C CE1 TYR 442 . . A 1 8.320 74.070 66.286 1.00 2 ? CE1 TYR 442 A 1 ATOM 3379 C CE2 TYR 442 . . A 1 8.531 76.476 66.001 1.00 2 ? CE2 TYR 442 A 1 ATOM 3380 C CZ TYR 442 . . A 1 7.836 75.369 66.490 1.00 4.13 ? CZ TYR 442 A 1 ATOM 3381 O OH TYR 442 . . A 1 6.660 75.593 67.164 1.00 13.11 ? OH TYR 442 A 1 ATOM 3382 N N GLU 443 . . A 1 11.519 74.358 60.342 1.00 15.74 ? N GLU 443 A 1 ATOM 3383 C CA GLU 443 . . A 1 12.072 74.942 59.086 1.00 7.98 ? CA GLU 443 A 1 ATOM 3384 C C GLU 443 . . A 1 10.944 75.473 58.230 1.00 5.61 ? C GLU 443 A 1 ATOM 3385 O O GLU 443 . . A 1 11.091 76.316 57.364 1.00 7.19 ? O GLU 443 A 1 ATOM 3386 C CB GLU 443 . . A 1 12.889 73.972 58.219 1.00 9.6 ? CB GLU 443 A 1 ATOM 3387 C CG GLU 443 . . A 1 12.093 72.991 57.312 1.00 7.55 ? CG GLU 443 A 1 ATOM 3388 C CD GLU 443 . . A 1 11.196 72.053 58.088 1.00 6.46 ? CD GLU 443 A 1 ATOM 3389 O OE1 GLU 443 . . A 1 11.514 71.797 59.235 1.00 8.12 ? OE1 GLU 443 A 1 ATOM 3390 O OE2 GLU 443 . . A 1 10.196 71.582 57.551 1.00 6.22 ? OE2 GLU 443 A 1 ATOM 3391 N N ILE 444 . . A 1 9.757 74.944 58.494 1.00 3.67 ? N ILE 444 A 1 ATOM 3392 C CA ILE 444 . . A 1 8.602 75.371 57.745 1.00 2.76 ? CA ILE 444 A 1 ATOM 3393 C C ILE 444 . . A 1 8.391 76.890 57.829 1.00 6.05 ? C ILE 444 A 1 ATOM 3394 O O ILE 444 . . A 1 7.849 77.504 56.938 1.00 9.34 ? O ILE 444 A 1 ATOM 3395 C CB ILE 444 . . A 1 7.359 74.564 58.209 1.00 2 ? CB ILE 444 A 1 ATOM 3396 C CG1 ILE 444 . . A 1 7.604 73.028 58.241 1.00 5.67 ? CG1 ILE 444 A 1 ATOM 3397 C CG2 ILE 444 . . A 1 6.150 74.919 57.348 1.00 3.61 ? CG2 ILE 444 A 1 ATOM 3398 C CD1 ILE 444 . . A 1 6.379 72.173 58.631 1.00 2 ? CD1 ILE 444 A 1 ATOM 3399 N N GLU 445 . . A 1 8.840 77.540 58.906 1.00 16.65 ? N GLU 445 A 1 ATOM 3400 C CA GLU 445 . . A 1 8.601 78.992 58.980 1.00 17.1 ? CA GLU 445 A 1 ATOM 3401 C C GLU 445 . . A 1 9.356 79.694 57.924 1.00 14.25 ? C GLU 445 A 1 ATOM 3402 O O GLU 445 . . A 1 8.937 80.729 57.438 1.00 8.96 ? O GLU 445 A 1 ATOM 3403 C CB GLU 445 . . A 1 9.088 79.671 60.292 1.00 24.89 ? CB GLU 445 A 1 ATOM 3404 C CG GLU 445 . . A 1 8.687 78.932 61.563 1.00 25.68 ? CG GLU 445 A 1 ATOM 3405 C CD GLU 445 . . A 1 9.181 79.521 62.848 1.00 31.64 ? CD GLU 445 A 1 ATOM 3406 O OE1 GLU 445 . . A 1 10.321 79.998 62.881 1.00 28.92 ? OE1 GLU 445 A 1 ATOM 3407 O OE2 GLU 445 . . A 1 8.421 79.476 63.819 1.00 35.91 ? OE2 GLU 445 A 1 ATOM 3408 N N PHE 446 . . A 1 10.512 79.084 57.639 1.00 14.43 ? N PHE 446 A 1 ATOM 3409 C CA PHE 446 . . A 1 11.436 79.601 56.650 1.00 17.47 ? CA PHE 446 A 1 ATOM 3410 C C PHE 446 . . A 1 10.935 79.364 55.231 1.00 17.92 ? C PHE 446 A 1 ATOM 3411 O O PHE 446 . . A 1 10.854 80.285 54.429 1.00 17.24 ? O PHE 446 A 1 ATOM 3412 C CB PHE 446 . . A 1 12.841 79.006 56.892 1.00 14.25 ? CB PHE 446 A 1 ATOM 3413 C CG PHE 446 . . A 1 13.479 79.696 58.073 1.00 18.46 ? CG PHE 446 A 1 ATOM 3414 C CD1 PHE 446 . . A 1 13.109 79.356 59.382 1.00 21.45 ? CD1 PHE 446 A 1 ATOM 3415 C CD2 PHE 446 . . A 1 14.397 80.744 57.865 1.00 17.73 ? CD2 PHE 446 A 1 ATOM 3416 C CE1 PHE 446 . . A 1 13.632 80.089 60.462 1.00 25.35 ? CE1 PHE 446 A 1 ATOM 3417 C CE2 PHE 446 . . A 1 14.922 81.463 58.941 1.00 16.63 ? CE2 PHE 446 A 1 ATOM 3418 C CZ PHE 446 . . A 1 14.533 81.146 60.246 1.00 17.92 ? CZ PHE 446 A 1 ATOM 3419 N N VAL 447 . . A 1 10.587 78.103 54.953 1.00 15.23 ? N VAL 447 A 1 ATOM 3420 C CA VAL 447 . . A 1 10.097 77.751 53.637 1.00 11.34 ? CA VAL 447 A 1 ATOM 3421 C C VAL 447 . . A 1 8.867 78.578 53.236 1.00 13.43 ? C VAL 447 A 1 ATOM 3422 O O VAL 447 . . A 1 8.675 78.844 52.058 1.00 18.88 ? O VAL 447 A 1 ATOM 3423 C CB VAL 447 . . A 1 9.843 76.228 53.599 1.00 9.38 ? CB VAL 447 A 1 ATOM 3424 C CG1 VAL 447 . . A 1 9.027 75.750 52.392 1.00 4.32 ? CG1 VAL 447 A 1 ATOM 3425 C CG2 VAL 447 . . A 1 11.168 75.435 53.691 1.00 3.9 ? CG2 VAL 447 A 1 ATOM 3426 N N PHE 448 . . A 1 8.042 78.981 54.207 1.00 4.53 ? N PHE 448 A 1 ATOM 3427 C CA PHE 448 . . A 1 6.869 79.755 53.840 1.00 3.52 ? CA PHE 448 A 1 ATOM 3428 C C PHE 448 . . A 1 7.071 81.254 53.952 1.00 7.21 ? C PHE 448 A 1 ATOM 3429 O O PHE 448 . . A 1 6.141 82.041 53.829 1.00 10.21 ? O PHE 448 A 1 ATOM 3430 C CB PHE 448 . . A 1 5.622 79.283 54.591 1.00 3.13 ? CB PHE 448 A 1 ATOM 3431 C CG PHE 448 . . A 1 4.956 78.088 53.952 1.00 3.83 ? CG PHE 448 A 1 ATOM 3432 C CD1 PHE 448 . . A 1 5.567 76.827 53.991 1.00 2.43 ? CD1 PHE 448 A 1 ATOM 3433 C CD2 PHE 448 . . A 1 3.705 78.237 53.307 1.00 6.22 ? CD2 PHE 448 A 1 ATOM 3434 C CE1 PHE 448 . . A 1 4.929 75.722 53.393 1.00 9.88 ? CE1 PHE 448 A 1 ATOM 3435 C CE2 PHE 448 . . A 1 3.070 77.138 52.709 1.00 5.13 ? CE2 PHE 448 A 1 ATOM 3436 C CZ PHE 448 . . A 1 3.685 75.876 52.751 1.00 8.76 ? CZ PHE 448 A 1 ATOM 3437 N N GLY 449 . . A 1 8.302 81.669 54.212 1.00 12.35 ? N GLY 449 A 1 ATOM 3438 C CA GLY 449 . . A 1 8.601 83.113 54.262 1.00 19.06 ? CA GLY 449 A 1 ATOM 3439 C C GLY 449 . . A 1 8.035 83.979 55.378 1.00 22.16 ? C GLY 449 A 1 ATOM 3440 O O GLY 449 . . A 1 7.885 85.192 55.224 1.00 23.38 ? O GLY 449 A 1 ATOM 3441 N N LEU 450 . . A 1 7.735 83.363 56.538 1.00 23.86 ? N LEU 450 A 1 ATOM 3442 C CA LEU 450 . . A 1 7.219 84.190 57.634 1.00 20.32 ? CA LEU 450 A 1 ATOM 3443 C C LEU 450 . . A 1 8.256 85.211 58.121 1.00 17.7 ? C LEU 450 A 1 ATOM 3444 O O LEU 450 . . A 1 7.883 86.310 58.488 1.00 16.68 ? O LEU 450 A 1 ATOM 3445 C CB LEU 450 . . A 1 6.676 83.381 58.824 1.00 18.87 ? CB LEU 450 A 1 ATOM 3446 C CG LEU 450 . . A 1 5.459 82.475 58.544 1.00 19.02 ? CG LEU 450 A 1 ATOM 3447 C CD1 LEU 450 . . A 1 4.479 82.480 59.723 1.00 23.46 ? CD1 LEU 450 A 1 ATOM 3448 C CD2 LEU 450 . . A 1 4.688 82.824 57.271 1.00 23.14 ? CD2 LEU 450 A 1 ATOM 3449 N N PRO 451 . . A 1 9.564 84.906 58.111 1.00 16.06 ? N PRO 451 A 1 ATOM 3450 C CA PRO 451 . . A 1 10.523 85.973 58.367 1.00 20.2 ? CA PRO 451 A 1 ATOM 3451 C C PRO 451 . . A 1 10.389 87.265 57.568 1.00 25.32 ? C PRO 451 A 1 ATOM 3452 O O PRO 451 . . A 1 10.988 88.278 57.919 1.00 30.73 ? O PRO 451 A 1 ATOM 3453 C CB PRO 451 . . A 1 11.898 85.312 58.167 1.00 16.42 ? CB PRO 451 A 1 ATOM 3454 C CG PRO 451 . . A 1 11.663 83.804 58.374 1.00 13.92 ? CG PRO 451 A 1 ATOM 3455 C CD PRO 451 . . A 1 10.182 83.586 58.012 1.00 15.33 ? CD PRO 451 A 1 ATOM 3456 N N LEU 452 . . A 1 9.636 87.218 56.456 1.00 30.14 ? N LEU 452 A 1 ATOM 3457 C CA LEU 452 . . A 1 9.477 88.436 55.666 1.00 31.12 ? CA LEU 452 A 1 ATOM 3458 C C LEU 452 . . A 1 8.561 89.402 56.374 1.00 32.76 ? C LEU 452 A 1 ATOM 3459 O O LEU 452 . . A 1 8.601 90.608 56.162 1.00 34.65 ? O LEU 452 A 1 ATOM 3460 C CB LEU 452 . . A 1 8.945 88.149 54.262 1.00 28.34 ? CB LEU 452 A 1 ATOM 3461 C CG LEU 452 . . A 1 9.855 87.242 53.419 1.00 25.04 ? CG LEU 452 A 1 ATOM 3462 C CD1 LEU 452 . . A 1 9.640 87.572 51.947 1.00 29.84 ? CD1 LEU 452 A 1 ATOM 3463 C CD2 LEU 452 . . A 1 11.347 87.363 53.738 1.00 21.13 ? CD2 LEU 452 A 1 ATOM 3464 N N VAL 453 . . A 1 7.715 88.831 57.230 1.00 33.5 ? N VAL 453 A 1 ATOM 3465 C CA VAL 453 . . A 1 6.785 89.616 58.003 1.00 35.18 ? CA VAL 453 A 1 ATOM 3466 C C VAL 453 . . A 1 7.585 90.214 59.143 1.00 37.58 ? C VAL 453 A 1 ATOM 3467 O O VAL 453 . . A 1 7.915 89.555 60.116 1.00 41.33 ? O VAL 453 A 1 ATOM 3468 C CB VAL 453 . . A 1 5.670 88.683 58.497 1.00 33.52 ? CB VAL 453 A 1 ATOM 3469 C CG1 VAL 453 . . A 1 4.555 89.448 59.213 1.00 36.53 ? CG1 VAL 453 A 1 ATOM 3470 C CG2 VAL 453 . . A 1 5.056 87.869 57.338 1.00 35.81 ? CG2 VAL 453 A 1 ATOM 3471 N N LYS 454 . . A 1 7.877 91.503 59.035 1.00 42.92 ? N LYS 454 A 1 ATOM 3472 C CA LYS 454 . . A 1 8.669 92.165 60.076 1.00 47.9 ? CA LYS 454 A 1 ATOM 3473 C C LYS 454 . . A 1 8.020 92.125 61.467 1.00 47.66 ? C LYS 454 A 1 ATOM 3474 O O LYS 454 . . A 1 8.691 92.052 62.489 1.00 47.79 ? O LYS 454 A 1 ATOM 3475 C CB LYS 454 . . A 1 9.056 93.591 59.627 1.00 51.97 ? CB LYS 454 A 1 ATOM 3476 C CG LYS 454 . . A 1 9.627 93.678 58.174 1.00 61.84 ? CG LYS 454 A 1 ATOM 3477 C CD LYS 454 . . A 1 11.067 93.135 57.962 1.00 65.28 ? CD LYS 454 A 1 ATOM 3478 C CE LYS 454 . . A 1 11.212 91.600 57.792 1.00 69.26 ? CE LYS 454 A 1 ATOM 3479 N NZ LYS 454 . . A 1 12.612 91.209 57.883 1.00 74.01 ? NZ LYS 454 A 1 ATOM 3480 N N GLU 455 . . A 1 6.675 92.124 61.481 1.00 45.37 ? N GLU 455 A 1 ATOM 3481 C CA GLU 455 . . A 1 5.960 92.071 62.763 1.00 38.25 ? CA GLU 455 A 1 ATOM 3482 C C GLU 455 . . A 1 6.248 90.803 63.540 1.00 35.88 ? C GLU 455 A 1 ATOM 3483 O O GLU 455 . . A 1 5.957 90.725 64.719 1.00 37.11 ? O GLU 455 A 1 ATOM 3484 C CB GLU 455 . . A 1 4.420 92.127 62.657 1.00 37.95 ? CB GLU 455 A 1 ATOM 3485 N N LEU 456 . . A 1 6.810 89.791 62.886 1.00 31.87 ? N LEU 456 A 1 ATOM 3486 C CA LEU 456 . . A 1 7.071 88.568 63.621 1.00 30.7 ? CA LEU 456 A 1 ATOM 3487 C C LEU 456 . . A 1 8.401 88.558 64.368 1.00 32.17 ? C LEU 456 A 1 ATOM 3488 O O LEU 456 . . A 1 8.719 87.593 65.061 1.00 30.98 ? O LEU 456 A 1 ATOM 3489 C CB LEU 456 . . A 1 6.879 87.370 62.708 1.00 30.84 ? CB LEU 456 A 1 ATOM 3490 C CG LEU 456 . . A 1 5.485 87.371 62.068 1.00 31.62 ? CG LEU 456 A 1 ATOM 3491 C CD1 LEU 456 . . A 1 5.310 86.161 61.149 1.00 36.79 ? CD1 LEU 456 A 1 ATOM 3492 C CD2 LEU 456 . . A 1 4.328 87.460 63.076 1.00 27.13 ? CD2 LEU 456 A 1 ATOM 3493 N N ASN 457 . . A 1 9.185 89.624 64.218 1.00 31.39 ? N ASN 457 A 1 ATOM 3494 C CA ASN 457 . . A 1 10.453 89.752 64.958 1.00 35.14 ? CA ASN 457 A 1 ATOM 3495 C C ASN 457 . . A 1 11.590 88.804 64.619 1.00 32.17 ? C ASN 457 A 1 ATOM 3496 O O ASN 457 . . A 1 12.171 88.197 65.517 1.00 32 ? O ASN 457 A 1 ATOM 3497 C CB ASN 457 . . A 1 10.273 89.624 66.508 1.00 43.52 ? CB ASN 457 A 1 ATOM 3498 C CG ASN 457 . . A 1 9.348 90.650 67.137 1.00 49.23 ? CG ASN 457 A 1 ATOM 3499 O OD1 ASN 457 . . A 1 9.710 91.802 67.325 1.00 54.33 ? OD1 ASN 457 A 1 ATOM 3500 N ND2 ASN 457 . . A 1 8.133 90.219 67.469 1.00 51.9 ? ND2 ASN 457 A 1 ATOM 3501 N N TYR 458 . . A 1 11.913 88.633 63.338 1.00 28.42 ? N TYR 458 A 1 ATOM 3502 C CA TYR 458 . . A 1 13.045 87.738 63.059 1.00 25.04 ? CA TYR 458 A 1 ATOM 3503 C C TYR 458 . . A 1 14.182 88.661 62.723 1.00 24.07 ? C TYR 458 A 1 ATOM 3504 O O TYR 458 . . A 1 13.974 89.827 62.420 1.00 25.65 ? O TYR 458 A 1 ATOM 3505 C CB TYR 458 . . A 1 12.794 86.785 61.881 1.00 20 ? CB TYR 458 A 1 ATOM 3506 C CG TYR 458 . . A 1 11.774 85.705 62.144 1.00 15.51 ? CG TYR 458 A 1 ATOM 3507 C CD1 TYR 458 . . A 1 10.402 85.989 61.988 1.00 15.4 ? CD1 TYR 458 A 1 ATOM 3508 C CD2 TYR 458 . . A 1 12.175 84.390 62.453 1.00 12.32 ? CD2 TYR 458 A 1 ATOM 3509 C CE1 TYR 458 . . A 1 9.447 84.962 62.057 1.00 11.67 ? CE1 TYR 458 A 1 ATOM 3510 C CE2 TYR 458 . . A 1 11.221 83.364 62.531 1.00 12.05 ? CE2 TYR 458 A 1 ATOM 3511 C CZ TYR 458 . . A 1 9.861 83.644 62.307 1.00 12.36 ? CZ TYR 458 A 1 ATOM 3512 O OH TYR 458 . . A 1 8.926 82.623 62.289 1.00 16.52 ? OH TYR 458 A 1 ATOM 3513 N N THR 459 . . A 1 15.397 88.146 62.764 1.00 25.51 ? N THR 459 A 1 ATOM 3514 C CA THR 459 . . A 1 16.491 89.042 62.421 1.00 30.49 ? CA THR 459 A 1 ATOM 3515 C C THR 459 . . A 1 16.556 89.189 60.907 1.00 34.22 ? C THR 459 A 1 ATOM 3516 O O THR 459 . . A 1 16.074 88.354 60.138 1.00 38.2 ? O THR 459 A 1 ATOM 3517 C CB THR 459 . . A 1 17.828 88.505 62.978 1.00 31.63 ? CB THR 459 A 1 ATOM 3518 O OG1 THR 459 . . A 1 18.006 87.127 62.639 1.00 32.54 ? OG1 THR 459 A 1 ATOM 3519 C CG2 THR 459 . . A 1 17.895 88.568 64.503 1.00 37.27 ? CG2 THR 459 A 1 ATOM 3520 N N ALA 460 . . A 1 17.256 90.250 60.485 1.00 35.28 ? N ALA 460 A 1 ATOM 3521 C CA ALA 460 . . A 1 17.392 90.463 59.049 1.00 31.19 ? CA ALA 460 A 1 ATOM 3522 C C ALA 460 . . A 1 18.147 89.318 58.423 1.00 31 ? C ALA 460 A 1 ATOM 3523 O O ALA 460 . . A 1 17.868 88.901 57.311 1.00 36.66 ? O ALA 460 A 1 ATOM 3524 C CB ALA 460 . . A 1 18.138 91.756 58.740 1.00 31.44 ? CB ALA 460 A 1 ATOM 3525 N N GLU 461 . . A 1 19.120 88.794 59.182 1.00 26.39 ? N GLU 461 A 1 ATOM 3526 C CA GLU 461 . . A 1 19.890 87.674 58.654 1.00 23.78 ? CA GLU 461 A 1 ATOM 3527 C C GLU 461 . . A 1 18.974 86.461 58.393 1.00 23.06 ? C GLU 461 A 1 ATOM 3528 O O GLU 461 . . A 1 19.246 85.601 57.572 1.00 26.98 ? O GLU 461 A 1 ATOM 3529 C CB GLU 461 . . A 1 21.064 87.271 59.585 1.00 25.76 ? CB GLU 461 A 1 ATOM 3530 C CG GLU 461 . . A 1 21.864 88.405 60.275 1.00 31.33 ? CG GLU 461 A 1 ATOM 3531 N N GLU 462 . . A 1 17.866 86.374 59.133 1.00 22.8 ? N GLU 462 A 1 ATOM 3532 C CA GLU 462 . . A 1 16.933 85.262 58.938 1.00 22.36 ? CA GLU 462 A 1 ATOM 3533 C C GLU 462 . . A 1 16.067 85.557 57.749 1.00 23.82 ? C GLU 462 A 1 ATOM 3534 O O GLU 462 . . A 1 15.620 84.657 57.053 1.00 26.24 ? O GLU 462 A 1 ATOM 3535 C CB GLU 462 . . A 1 16.067 85.018 60.182 1.00 19.23 ? CB GLU 462 A 1 ATOM 3536 C CG GLU 462 . . A 1 16.911 84.411 61.317 1.00 16.08 ? CG GLU 462 A 1 ATOM 3537 C CD GLU 462 . . A 1 16.242 84.428 62.681 1.00 16.57 ? CD GLU 462 A 1 ATOM 3538 O OE1 GLU 462 . . A 1 15.343 85.249 62.900 1.00 10.48 ? OE1 GLU 462 A 1 ATOM 3539 O OE2 GLU 462 . . A 1 16.636 83.613 63.518 1.00 6.73 ? OE2 GLU 462 A 1 ATOM 3540 N N GLU 463 . . A 1 15.804 86.853 57.519 1.00 26.21 ? N GLU 463 A 1 ATOM 3541 C CA GLU 463 . . A 1 15.000 87.209 56.343 1.00 27.74 ? CA GLU 463 A 1 ATOM 3542 C C GLU 463 . . A 1 15.748 86.741 55.097 1.00 24.31 ? C GLU 463 A 1 ATOM 3543 O O GLU 463 . . A 1 15.214 86.181 54.152 1.00 23.26 ? O GLU 463 A 1 ATOM 3544 C CB GLU 463 . . A 1 14.741 88.720 56.214 1.00 33.13 ? CB GLU 463 A 1 ATOM 3545 C CG GLU 463 . . A 1 13.667 88.991 55.142 1.00 43.02 ? CG GLU 463 A 1 ATOM 3546 C CD GLU 463 . . A 1 13.678 90.403 54.567 1.00 49.44 ? CD GLU 463 A 1 ATOM 3547 O OE1 GLU 463 . . A 1 14.724 90.820 54.065 1.00 55.82 ? OE1 GLU 463 A 1 ATOM 3548 O OE2 GLU 463 . . A 1 12.639 91.071 54.602 1.00 52.07 ? OE2 GLU 463 A 1 ATOM 3549 N N ALA 464 . . A 1 17.053 86.988 55.147 1.00 21.45 ? N ALA 464 A 1 ATOM 3550 C CA ALA 464 . . A 1 17.904 86.571 54.059 1.00 17.4 ? CA ALA 464 A 1 ATOM 3551 C C ALA 464 . . A 1 17.806 85.072 53.872 1.00 16.84 ? C ALA 464 A 1 ATOM 3552 O O ALA 464 . . A 1 17.625 84.578 52.772 1.00 23.96 ? O ALA 464 A 1 ATOM 3553 C CB ALA 464 . . A 1 19.359 86.947 54.361 1.00 18 ? CB ALA 464 A 1 ATOM 3554 N N LEU 465 . . A 1 17.917 84.353 54.990 1.00 14.92 ? N LEU 465 A 1 ATOM 3555 C CA LEU 465 . . A 1 17.840 82.901 54.957 1.00 11.99 ? CA LEU 465 A 1 ATOM 3556 C C LEU 465 . . A 1 16.538 82.392 54.346 1.00 13.91 ? C LEU 465 A 1 ATOM 3557 O O LEU 465 . . A 1 16.581 81.508 53.502 1.00 14.21 ? O LEU 465 A 1 ATOM 3558 C CB LEU 465 . . A 1 18.063 82.291 56.357 1.00 10.67 ? CB LEU 465 A 1 ATOM 3559 C CG LEU 465 . . A 1 18.192 80.753 56.381 1.00 11.62 ? CG LEU 465 A 1 ATOM 3560 C CD1 LEU 465 . . A 1 19.344 80.255 55.509 1.00 19.35 ? CD1 LEU 465 A 1 ATOM 3561 C CD2 LEU 465 . . A 1 18.403 80.203 57.788 1.00 11.16 ? CD2 LEU 465 A 1 ATOM 3562 N N SER 466 . . A 1 15.367 82.933 54.737 1.00 12.62 ? N SER 466 A 1 ATOM 3563 C CA SER 466 . . A 1 14.166 82.366 54.110 1.00 17.34 ? CA SER 466 A 1 ATOM 3564 C C SER 466 . . A 1 14.102 82.694 52.637 1.00 22.63 ? C SER 466 A 1 ATOM 3565 O O SER 466 . . A 1 13.545 81.933 51.858 1.00 26.36 ? O SER 466 A 1 ATOM 3566 C CB SER 466 . . A 1 12.832 82.685 54.780 1.00 14.63 ? CB SER 466 A 1 ATOM 3567 O OG SER 466 . . A 1 12.762 84.077 55.007 1.00 25.19 ? OG SER 466 A 1 ATOM 3568 N N ARG 467 . . A 1 14.675 83.836 52.233 1.00 22.38 ? N ARG 467 A 1 ATOM 3569 C CA ARG 467 . . A 1 14.612 84.090 50.803 1.00 20.89 ? CA ARG 467 A 1 ATOM 3570 C C ARG 467 . . A 1 15.467 83.065 50.051 1.00 20.9 ? C ARG 467 A 1 ATOM 3571 O O ARG 467 . . A 1 15.126 82.650 48.949 1.00 22.37 ? O ARG 467 A 1 ATOM 3572 C CB ARG 467 . . A 1 15.008 85.515 50.486 1.00 20.62 ? CB ARG 467 A 1 ATOM 3573 C CG ARG 467 . . A 1 14.021 86.543 51.059 1.00 24.03 ? CG ARG 467 A 1 ATOM 3574 C CD ARG 467 . . A 1 14.477 87.965 50.698 1.00 29.71 ? CD ARG 467 A 1 ATOM 3575 N NE ARG 467 . . A 1 13.686 88.998 51.343 1.00 34.93 ? NE ARG 467 A 1 ATOM 3576 C CZ ARG 467 . . A 1 12.560 89.506 50.812 1.00 36.36 ? CZ ARG 467 A 1 ATOM 3577 N NH1 ARG 467 . . A 1 12.048 89.034 49.678 1.00 36.65 ? NH1 ARG 467 A 1 ATOM 3578 N NH2 ARG 467 . . A 1 11.944 90.507 51.441 1.00 40.08 ? NH2 ARG 467 A 1 ATOM 3579 N N ARG 468 . . A 1 16.576 82.636 50.669 1.00 17.65 ? N ARG 468 A 1 ATOM 3580 C CA ARG 468 . . A 1 17.387 81.648 49.973 1.00 19.11 ? CA ARG 468 A 1 ATOM 3581 C C ARG 468 . . A 1 16.678 80.334 49.900 1.00 20.33 ? C ARG 468 A 1 ATOM 3582 O O ARG 468 . . A 1 16.709 79.626 48.903 1.00 22.41 ? O ARG 468 A 1 ATOM 3583 C CB ARG 468 . . A 1 18.738 81.360 50.640 1.00 18.67 ? CB ARG 468 A 1 ATOM 3584 C CG ARG 468 . . A 1 19.467 82.632 51.088 1.00 28.44 ? CG ARG 468 A 1 ATOM 3585 C CD ARG 468 . . A 1 21.002 82.519 51.106 1.00 34.04 ? CD ARG 468 A 1 ATOM 3586 N NE ARG 468 . . A 1 21.519 81.658 52.167 1.00 40.98 ? NE ARG 468 A 1 ATOM 3587 C CZ ARG 468 . . A 1 21.745 80.345 51.975 1.00 44.67 ? CZ ARG 468 A 1 ATOM 3588 N NH1 ARG 468 . . A 1 21.341 79.745 50.866 1.00 46.16 ? NH1 ARG 468 A 1 ATOM 3589 N NH2 ARG 468 . . A 1 22.383 79.621 52.895 1.00 46.32 ? NH2 ARG 468 A 1 ATOM 3590 N N ILE 469 . . A 1 16.030 80.025 51.022 1.00 20.68 ? N ILE 469 A 1 ATOM 3591 C CA ILE 469 . . A 1 15.311 78.769 51.105 1.00 19.33 ? CA ILE 469 A 1 ATOM 3592 C C ILE 469 . . A 1 14.193 78.758 50.084 1.00 19.36 ? C ILE 469 A 1 ATOM 3593 O O ILE 469 . . A 1 14.060 77.842 49.284 1.00 23.77 ? O ILE 469 A 1 ATOM 3594 C CB ILE 469 . . A 1 14.783 78.529 52.537 1.00 17.87 ? CB ILE 469 A 1 ATOM 3595 C CG1 ILE 469 . . A 1 15.877 78.713 53.626 1.00 17.95 ? CG1 ILE 469 A 1 ATOM 3596 C CG2 ILE 469 . . A 1 14.077 77.177 52.658 1.00 17.95 ? CG2 ILE 469 A 1 ATOM 3597 C CD1 ILE 469 . . A 1 16.398 77.436 54.273 1.00 10.76 ? CD1 ILE 469 A 1 ATOM 3598 N N MET 470 . . A 1 13.390 79.821 50.110 1.00 16.41 ? N MET 470 A 1 ATOM 3599 C CA MET 470 . . A 1 12.270 79.928 49.189 1.00 16.31 ? CA MET 470 A 1 ATOM 3600 C C MET 470 . . A 1 12.703 79.892 47.736 1.00 16.06 ? C MET 470 A 1 ATOM 3601 O O MET 470 . . A 1 11.992 79.431 46.852 1.00 13.24 ? O MET 470 A 1 ATOM 3602 C CB MET 470 . . A 1 11.493 81.220 49.444 1.00 14.61 ? CB MET 470 A 1 ATOM 3603 C CG MET 470 . . A 1 10.687 81.174 50.737 1.00 15.84 ? CG MET 470 A 1 ATOM 3604 S SD MET 470 . . A 1 9.476 82.526 50.688 1.00 15.15 ? SD MET 470 A 1 ATOM 3605 C CE MET 470 . . A 1 10.636 83.920 50.863 1.00 15.78 ? CE MET 470 A 1 ATOM 3606 N N HIS 471 . . A 1 13.896 80.417 47.493 1.00 17.2 ? N HIS 471 A 1 ATOM 3607 C CA HIS 471 . . A 1 14.352 80.401 46.118 1.00 21.69 ? CA HIS 471 A 1 ATOM 3608 C C HIS 471 . . A 1 14.757 78.995 45.748 1.00 20.45 ? C HIS 471 A 1 ATOM 3609 O O HIS 471 . . A 1 14.348 78.472 44.731 1.00 20.2 ? O HIS 471 A 1 ATOM 3610 C CB HIS 471 . . A 1 15.475 81.429 45.913 1.00 29.47 ? CB HIS 471 A 1 ATOM 3611 C CG HIS 471 . . A 1 15.657 81.781 44.446 1.00 33.27 ? CG HIS 471 A 1 ATOM 3612 N ND1 HIS 471 . . A 1 14.668 82.211 43.634 1.00 33.46 ? ND1 HIS 471 A 1 ATOM 3613 C CD2 HIS 471 . . A 1 16.854 81.743 43.693 1.00 34.65 ? CD2 HIS 471 A 1 ATOM 3614 C CE1 HIS 471 . . A 1 15.227 82.430 42.433 1.00 37.54 ? CE1 HIS 471 A 1 ATOM 3615 N NE2 HIS 471 . . A 1 16.548 82.159 42.446 1.00 37.05 ? NE2 HIS 471 A 1 ATOM 3616 N N TYR 472 . . A 1 15.524 78.353 46.625 1.00 21.14 ? N TYR 472 A 1 ATOM 3617 C CA TYR 472 . . A 1 15.949 76.982 46.342 1.00 19.71 ? CA TYR 472 A 1 ATOM 3618 C C TYR 472 . . A 1 14.750 76.076 46.083 1.00 20.98 ? C TYR 472 A 1 ATOM 3619 O O TYR 472 . . A 1 14.714 75.220 45.206 1.00 22.37 ? O TYR 472 A 1 ATOM 3620 C CB TYR 472 . . A 1 16.667 76.379 47.569 1.00 20.34 ? CB TYR 472 A 1 ATOM 3621 C CG TYR 472 . . A 1 18.070 76.843 47.860 1.00 23.95 ? CG TYR 472 A 1 ATOM 3622 C CD1 TYR 472 . . A 1 18.992 77.017 46.826 1.00 24.9 ? CD1 TYR 472 A 1 ATOM 3623 C CD2 TYR 472 . . A 1 18.484 77.038 49.186 1.00 26.94 ? CD2 TYR 472 A 1 ATOM 3624 C CE1 TYR 472 . . A 1 20.319 77.345 47.103 1.00 26.1 ? CE1 TYR 472 A 1 ATOM 3625 C CE2 TYR 472 . . A 1 19.814 77.368 49.468 1.00 30.01 ? CE2 TYR 472 A 1 ATOM 3626 C CZ TYR 472 . . A 1 20.740 77.515 48.424 1.00 30.84 ? CZ TYR 472 A 1 ATOM 3627 O OH TYR 472 . . A 1 22.066 77.823 48.690 1.00 36.97 ? OH TYR 472 A 1 ATOM 3628 N N TRP 473 . . A 1 13.744 76.283 46.923 1.00 18.72 ? N TRP 473 A 1 ATOM 3629 C CA TRP 473 . . A 1 12.550 75.483 46.804 1.00 20.3 ? CA TRP 473 A 1 ATOM 3630 C C TRP 473 . . A 1 11.855 75.781 45.475 1.00 20.82 ? C TRP 473 A 1 ATOM 3631 O O TRP 473 . . A 1 11.469 74.865 44.757 1.00 22.52 ? O TRP 473 A 1 ATOM 3632 C CB TRP 473 . . A 1 11.611 75.704 48.027 1.00 17.97 ? CB TRP 473 A 1 ATOM 3633 C CG TRP 473 . . A 1 11.772 74.677 49.157 1.00 18.66 ? CG TRP 473 A 1 ATOM 3634 C CD1 TRP 473 . . A 1 10.715 73.896 49.684 1.00 15 ? CD1 TRP 473 A 1 ATOM 3635 C CD2 TRP 473 . . A 1 12.930 74.304 49.885 1.00 16.88 ? CD2 TRP 473 A 1 ATOM 3636 N NE1 TRP 473 . . A 1 11.154 73.078 50.675 1.00 14.33 ? NE1 TRP 473 A 1 ATOM 3637 C CE2 TRP 473 . . A 1 12.501 73.272 50.857 1.00 13.46 ? CE2 TRP 473 A 1 ATOM 3638 C CE3 TRP 473 . . A 1 14.272 74.684 49.864 1.00 18.34 ? CE3 TRP 473 A 1 ATOM 3639 C CZ2 TRP 473 . . A 1 13.458 72.703 51.715 1.00 10.94 ? CZ2 TRP 473 A 1 ATOM 3640 C CZ3 TRP 473 . . A 1 15.204 74.093 50.741 1.00 15.94 ? CZ3 TRP 473 A 1 ATOM 3641 C CH2 TRP 473 . . A 1 14.797 73.118 51.659 1.00 13.44 ? CH2 TRP 473 A 1 ATOM 3642 N N ALA 474 . . A 1 11.725 77.080 45.143 1.00 18.06 ? N ALA 474 A 1 ATOM 3643 C CA ALA 474 . . A 1 11.038 77.443 43.897 1.00 12.46 ? CA ALA 474 A 1 ATOM 3644 C C ALA 474 . . A 1 11.815 76.997 42.682 1.00 10.86 ? C ALA 474 A 1 ATOM 3645 O O ALA 474 . . A 1 11.290 76.292 41.835 1.00 13.28 ? O ALA 474 A 1 ATOM 3646 C CB ALA 474 . . A 1 10.740 78.933 43.835 1.00 11.11 ? CB ALA 474 A 1 ATOM 3647 N N THR 475 . . A 1 13.074 77.399 42.593 1.00 7.89 ? N THR 475 A 1 ATOM 3648 C CA THR 475 . . A 1 13.950 77.014 41.495 1.00 9.64 ? CA THR 475 A 1 ATOM 3649 C C THR 475 . . A 1 14.029 75.501 41.324 1.00 12.78 ? C THR 475 A 1 ATOM 3650 O O THR 475 . . A 1 14.080 74.974 40.219 1.00 12.13 ? O THR 475 A 1 ATOM 3651 C CB THR 475 . . A 1 15.327 77.597 41.792 1.00 7.84 ? CB THR 475 A 1 ATOM 3652 O OG1 THR 475 . . A 1 15.073 78.985 41.895 1.00 11.47 ? OG1 THR 475 A 1 ATOM 3653 C CG2 THR 475 . . A 1 16.398 77.356 40.722 1.00 6.36 ? CG2 THR 475 A 1 ATOM 3654 N N PHE 476 . . A 1 14.034 74.766 42.439 1.00 16.53 ? N PHE 476 A 1 ATOM 3655 C CA PHE 476 . . A 1 14.063 73.322 42.254 1.00 16.97 ? CA PHE 476 A 1 ATOM 3656 C C PHE 476 . . A 1 12.729 72.858 41.634 1.00 19.25 ? C PHE 476 A 1 ATOM 3657 O O PHE 476 . . A 1 12.684 71.957 40.806 1.00 20.45 ? O PHE 476 A 1 ATOM 3658 C CB PHE 476 . . A 1 14.322 72.604 43.592 1.00 14.69 ? CB PHE 476 A 1 ATOM 3659 C CG PHE 476 . . A 1 14.130 71.110 43.470 1.00 8.02 ? CG PHE 476 A 1 ATOM 3660 C CD1 PHE 476 . . A 1 15.191 70.290 43.041 1.00 8.4 ? CD1 PHE 476 A 1 ATOM 3661 C CD2 PHE 476 . . A 1 12.871 70.541 43.736 1.00 2 ? CD2 PHE 476 A 1 ATOM 3662 C CE1 PHE 476 . . A 1 14.993 68.913 42.870 1.00 8.04 ? CE1 PHE 476 A 1 ATOM 3663 C CE2 PHE 476 . . A 1 12.666 69.171 43.563 1.00 2 ? CE2 PHE 476 A 1 ATOM 3664 C CZ PHE 476 . . A 1 13.726 68.359 43.132 1.00 8.31 ? CZ PHE 476 A 1 ATOM 3665 N N ALA 477 . . A 1 11.641 73.498 42.056 1.00 19.29 ? N ALA 477 A 1 ATOM 3666 C CA ALA 477 . . A 1 10.344 73.088 41.528 1.00 23.33 ? CA ALA 477 A 1 ATOM 3667 C C ALA 477 . . A 1 10.208 73.333 40.055 1.00 25.47 ? C ALA 477 A 1 ATOM 3668 O O ALA 477 . . A 1 9.512 72.608 39.359 1.00 31.09 ? O ALA 477 A 1 ATOM 3669 C CB ALA 477 . . A 1 9.185 73.787 42.257 1.00 21.87 ? CB ALA 477 A 1 ATOM 3670 N N LYS 478 . . A 1 10.871 74.396 39.589 1.00 25.09 ? N LYS 478 A 1 ATOM 3671 C CA LYS 478 . . A 1 10.770 74.689 38.160 1.00 23.32 ? CA LYS 478 A 1 ATOM 3672 C C LYS 478 . . A 1 11.755 73.867 37.357 1.00 20.81 ? C LYS 478 A 1 ATOM 3673 O O LYS 478 . . A 1 11.423 73.053 36.521 1.00 26.35 ? O LYS 478 A 1 ATOM 3674 C CB LYS 478 . . A 1 11.013 76.172 37.858 1.00 24.55 ? CB LYS 478 A 1 ATOM 3675 C CG LYS 478 . . A 1 10.290 77.145 38.788 1.00 27.31 ? CG LYS 478 A 1 ATOM 3676 C CD LYS 478 . . A 1 10.070 78.487 38.068 1.00 36.59 ? CD LYS 478 A 1 ATOM 3677 N N THR 479 . . A 1 13.002 74.130 37.645 1.00 15.01 ? N THR 479 A 1 ATOM 3678 C CA THR 479 . . A 1 14.102 73.509 36.995 1.00 13.07 ? CA THR 479 A 1 ATOM 3679 C C THR 479 . . A 1 14.392 72.091 37.362 1.00 16.43 ? C THR 479 A 1 ATOM 3680 O O THR 479 . . A 1 14.615 71.263 36.499 1.00 22.36 ? O THR 479 A 1 ATOM 3681 C CB THR 479 . . A 1 15.332 74.313 37.420 1.00 13.16 ? CB THR 479 A 1 ATOM 3682 O OG1 THR 479 . . A 1 15.090 75.645 37.005 1.00 20.56 ? OG1 THR 479 A 1 ATOM 3683 C CG2 THR 479 . . A 1 16.670 73.866 36.836 1.00 19.93 ? CG2 THR 479 A 1 ATOM 3684 N N GLY 480 . . A 1 14.472 71.805 38.653 1.00 20.24 ? N GLY 480 A 1 ATOM 3685 C CA GLY 480 . . A 1 14.836 70.440 39.044 1.00 16.81 ? CA GLY 480 A 1 ATOM 3686 C C GLY 480 . . A 1 16.209 70.443 39.664 1.00 15.43 ? C GLY 480 A 1 ATOM 3687 O O GLY 480 . . A 1 16.827 69.429 39.964 1.00 16.07 ? O GLY 480 A 1 ATOM 3688 N N ASN 481 . . A 1 16.709 71.653 39.846 1.00 13.23 ? N ASN 481 A 1 ATOM 3689 C CA ASN 481 . . A 1 18.005 71.873 40.445 1.00 15.96 ? CA ASN 481 A 1 ATOM 3690 C C ASN 481 . . A 1 17.730 73.119 41.247 1.00 18.94 ? C ASN 481 A 1 ATOM 3691 O O ASN 481 . . A 1 17.024 73.960 40.705 1.00 22.56 ? O ASN 481 A 1 ATOM 3692 C CB ASN 481 . . A 1 19.029 72.126 39.349 1.00 17.9 ? CB ASN 481 A 1 ATOM 3693 C CG ASN 481 . . A 1 20.375 72.417 39.921 1.00 19.48 ? CG ASN 481 A 1 ATOM 3694 O OD1 ASN 481 . . A 1 20.513 73.084 40.924 1.00 25.74 ? OD1 ASN 481 A 1 ATOM 3695 N ND2 ASN 481 . . A 1 21.399 71.899 39.278 1.00 23.51 ? ND2 ASN 481 A 1 ATOM 3696 N N PRO 482 . . A 1 18.168 73.197 42.528 1.00 19.54 ? N PRO 482 A 1 ATOM 3697 C CA PRO 482 . . A 1 17.886 74.366 43.366 1.00 19.34 ? CA PRO 482 A 1 ATOM 3698 C C PRO 482 . . A 1 18.739 75.583 43.049 1.00 21.48 ? C PRO 482 A 1 ATOM 3699 O O PRO 482 . . A 1 18.451 76.700 43.465 1.00 21.62 ? O PRO 482 A 1 ATOM 3700 C CB PRO 482 . . A 1 18.230 73.874 44.785 1.00 18.08 ? CB PRO 482 A 1 ATOM 3701 C CG PRO 482 . . A 1 19.205 72.705 44.604 1.00 16.26 ? CG PRO 482 A 1 ATOM 3702 C CD PRO 482 . . A 1 18.867 72.121 43.238 1.00 17.03 ? CD PRO 482 A 1 ATOM 3703 N N ASN 483 . . A 1 19.846 75.327 42.358 1.00 23.18 ? N ASN 483 A 1 ATOM 3704 C CA ASN 483 . . A 1 20.779 76.374 41.991 1.00 25.35 ? CA ASN 483 A 1 ATOM 3705 C C ASN 483 . . A 1 20.437 77.083 40.708 1.00 29.38 ? C ASN 483 A 1 ATOM 3706 O O ASN 483 . . A 1 20.162 76.487 39.676 1.00 31.96 ? O ASN 483 A 1 ATOM 3707 C CB ASN 483 . . A 1 22.151 75.763 41.699 1.00 22.37 ? CB ASN 483 A 1 ATOM 3708 C CG ASN 483 . . A 1 22.794 75.294 42.960 1.00 25.4 ? CG ASN 483 A 1 ATOM 3709 O OD1 ASN 483 . . A 1 22.995 74.115 43.211 1.00 18.89 ? OD1 ASN 483 A 1 ATOM 3710 N ND2 ASN 483 . . A 1 23.130 76.288 43.791 1.00 27.5 ? ND2 ASN 483 A 1 ATOM 3711 N N GLU 484 . . A 1 20.466 78.424 40.773 1.00 34.07 ? N GLU 484 A 1 ATOM 3712 C CA GLU 484 . . A 1 20.242 79.176 39.540 1.00 37.82 ? CA GLU 484 A 1 ATOM 3713 C C GLU 484 . . A 1 21.578 78.951 38.851 1.00 44.5 ? C GLU 484 A 1 ATOM 3714 O O GLU 484 . . A 1 22.560 78.711 39.559 1.00 43.46 ? O GLU 484 A 1 ATOM 3715 C CB GLU 484 . . A 1 20.014 80.696 39.740 1.00 36.04 ? CB GLU 484 A 1 ATOM 3716 C CG GLU 484 . . A 1 18.511 81.037 39.875 1.00 34.11 ? CG GLU 484 A 1 ATOM 3717 N N PRO 485 . . A 1 21.583 79.025 37.500 1.00 50.47 ? N PRO 485 A 1 ATOM 3718 C CA PRO 485 . . A 1 22.850 79.019 36.758 1.00 51.91 ? CA PRO 485 A 1 ATOM 3719 C C PRO 485 . . A 1 23.766 80.205 37.072 1.00 52.65 ? C PRO 485 A 1 ATOM 3720 O O PRO 485 . . A 1 24.981 80.013 37.035 1.00 52.72 ? O PRO 485 A 1 ATOM 3721 C CB PRO 485 . . A 1 22.418 78.986 35.283 1.00 52.01 ? CB PRO 485 A 1 ATOM 3722 C CG PRO 485 . . A 1 20.927 78.579 35.263 1.00 50.28 ? CG PRO 485 A 1 ATOM 3723 C CD PRO 485 . . A 1 20.381 78.905 36.656 1.00 49.49 ? CD PRO 485 A 1 ATOM 3724 N N SER 490 . . A 1 26.591 79.111 46.480 1.00 46.63 ? N SER 490 A 1 ATOM 3725 C CA SER 490 . . A 1 27.530 78.335 45.692 1.00 45.59 ? CA SER 490 A 1 ATOM 3726 C C SER 490 . . A 1 26.698 77.159 45.269 1.00 42.64 ? C SER 490 A 1 ATOM 3727 O O SER 490 . . A 1 25.538 77.111 45.674 1.00 42.6 ? O SER 490 A 1 ATOM 3728 C CB SER 490 . . A 1 28.772 78.073 46.562 1.00 47.19 ? CB SER 490 A 1 ATOM 3729 O OG SER 490 . . A 1 29.102 79.384 47.073 1.00 50.73 ? OG SER 490 A 1 ATOM 3730 N N LYS 491 . . A 1 27.241 76.276 44.447 1.00 38.77 ? N LYS 491 A 1 ATOM 3731 C CA LYS 491 . . A 1 26.402 75.181 44.041 1.00 36.63 ? CA LYS 491 A 1 ATOM 3732 C C LYS 491 . . A 1 26.177 74.297 45.234 1.00 33.13 ? C LYS 491 A 1 ATOM 3733 O O LYS 491 . . A 1 27.062 74.134 46.060 1.00 35.13 ? O LYS 491 A 1 ATOM 3734 C CB LYS 491 . . A 1 27.005 74.422 42.846 1.00 40.99 ? CB LYS 491 A 1 ATOM 3735 C CG LYS 491 . . A 1 27.213 75.311 41.594 1.00 48.99 ? CG LYS 491 A 1 ATOM 3736 C CD LYS 491 . . A 1 25.893 75.808 40.953 1.00 57.24 ? CD LYS 491 A 1 ATOM 3737 C CE LYS 491 . . A 1 26.055 76.967 39.944 1.00 61.63 ? CE LYS 491 A 1 ATOM 3738 N NZ LYS 491 . . A 1 26.300 78.221 40.640 1.00 62.54 ? NZ LYS 491 A 1 ATOM 3739 N N TRP 492 . . A 1 24.951 73.815 45.309 1.00 26.12 ? N TRP 492 A 1 ATOM 3740 C CA TRP 492 . . A 1 24.500 72.929 46.334 1.00 19 ? CA TRP 492 A 1 ATOM 3741 C C TRP 492 . . A 1 24.755 71.623 45.588 1.00 18.58 ? C TRP 492 A 1 ATOM 3742 O O TRP 492 . . A 1 24.022 71.332 44.657 1.00 20.29 ? O TRP 492 A 1 ATOM 3743 C CB TRP 492 . . A 1 22.994 73.252 46.571 1.00 11.79 ? CB TRP 492 A 1 ATOM 3744 C CG TRP 492 . . A 1 22.225 72.250 47.431 1.00 10.05 ? CG TRP 492 A 1 ATOM 3745 C CD1 TRP 492 . . A 1 22.584 70.919 47.775 1.00 7.17 ? CD1 TRP 492 A 1 ATOM 3746 C CD2 TRP 492 . . A 1 20.962 72.476 48.003 1.00 6.08 ? CD2 TRP 492 A 1 ATOM 3747 N NE1 TRP 492 . . A 1 21.616 70.329 48.509 1.00 9.72 ? NE1 TRP 492 A 1 ATOM 3748 C CE2 TRP 492 . . A 1 20.594 71.219 48.686 1.00 6.7 ? CE2 TRP 492 A 1 ATOM 3749 C CE3 TRP 492 . . A 1 20.074 73.558 48.020 1.00 9.07 ? CE3 TRP 492 A 1 ATOM 3750 C CZ2 TRP 492 . . A 1 19.363 71.130 49.348 1.00 5.91 ? CZ2 TRP 492 A 1 ATOM 3751 C CZ3 TRP 492 . . A 1 18.846 73.430 48.700 1.00 6.97 ? CZ3 TRP 492 A 1 ATOM 3752 C CH2 TRP 492 . . A 1 18.498 72.235 49.355 1.00 4.77 ? CH2 TRP 492 A 1 ATOM 3753 N N PRO 493 . . A 1 25.819 70.870 45.921 1.00 17.27 ? N PRO 493 A 1 ATOM 3754 C CA PRO 493 . . A 1 26.128 69.659 45.145 1.00 19.88 ? CA PRO 493 A 1 ATOM 3755 C C PRO 493 . . A 1 25.022 68.629 45.075 1.00 20.16 ? C PRO 493 A 1 ATOM 3756 O O PRO 493 . . A 1 24.136 68.597 45.921 1.00 26.93 ? O PRO 493 A 1 ATOM 3757 C CB PRO 493 . . A 1 27.271 68.983 45.936 1.00 19.03 ? CB PRO 493 A 1 ATOM 3758 C CG PRO 493 . . A 1 27.844 70.063 46.857 1.00 22.5 ? CG PRO 493 A 1 ATOM 3759 C CD PRO 493 . . A 1 26.749 71.135 47.013 1.00 18.43 ? CD PRO 493 A 1 ATOM 3760 N N LEU 494 . . A 1 25.130 67.751 44.078 1.00 18.42 ? N LEU 494 A 1 ATOM 3761 C CA LEU 494 . . A 1 24.140 66.682 43.997 1.00 19.26 ? CA LEU 494 A 1 ATOM 3762 C C LEU 494 . . A 1 24.604 65.687 45.037 1.00 21.65 ? C LEU 494 A 1 ATOM 3763 O O LEU 494 . . A 1 25.778 65.617 45.407 1.00 26.28 ? O LEU 494 A 1 ATOM 3764 C CB LEU 494 . . A 1 24.198 65.863 42.675 1.00 18.39 ? CB LEU 494 A 1 ATOM 3765 C CG LEU 494 . . A 1 23.502 66.431 41.420 1.00 14.5 ? CG LEU 494 A 1 ATOM 3766 C CD1 LEU 494 . . A 1 24.072 65.720 40.181 1.00 14.53 ? CD1 LEU 494 A 1 ATOM 3767 C CD2 LEU 494 . . A 1 21.976 66.245 41.464 1.00 4.23 ? CD2 LEU 494 A 1 ATOM 3768 N N PHE 495 . . A 1 23.658 64.893 45.485 1.00 20.58 ? N PHE 495 A 1 ATOM 3769 C CA PHE 495 . . A 1 24.010 63.884 46.449 1.00 24.09 ? CA PHE 495 A 1 ATOM 3770 C C PHE 495 . . A 1 24.387 62.725 45.561 1.00 25.16 ? C PHE 495 A 1 ATOM 3771 O O PHE 495 . . A 1 23.678 62.448 44.600 1.00 27.4 ? O PHE 495 A 1 ATOM 3772 C CB PHE 495 . . A 1 22.790 63.533 47.346 1.00 24 ? CB PHE 495 A 1 ATOM 3773 C CG PHE 495 . . A 1 23.040 62.305 48.198 1.00 19.91 ? CG PHE 495 A 1 ATOM 3774 C CD1 PHE 495 . . A 1 22.816 61.023 47.681 1.00 19.53 ? CD1 PHE 495 A 1 ATOM 3775 C CD2 PHE 495 . . A 1 23.561 62.437 49.487 1.00 19.87 ? CD2 PHE 495 A 1 ATOM 3776 C CE1 PHE 495 . . A 1 23.152 59.888 48.429 1.00 23.95 ? CE1 PHE 495 A 1 ATOM 3777 C CE2 PHE 495 . . A 1 23.875 61.305 50.240 1.00 20.88 ? CE2 PHE 495 A 1 ATOM 3778 C CZ PHE 495 . . A 1 23.690 60.024 49.713 1.00 20.47 ? CZ PHE 495 A 1 ATOM 3779 N N THR 496 . . A 1 25.487 62.048 45.868 1.00 26.97 ? N THR 496 A 1 ATOM 3780 C CA THR 496 . . A 1 25.872 60.907 45.060 1.00 28.29 ? CA THR 496 A 1 ATOM 3781 C C THR 496 . . A 1 26.175 59.786 46.027 1.00 30.14 ? C THR 496 A 1 ATOM 3782 O O THR 496 . . A 1 26.657 60.005 47.130 1.00 31.89 ? O THR 496 A 1 ATOM 3783 C CB THR 496 . . A 1 27.053 61.284 44.158 1.00 30.33 ? CB THR 496 A 1 ATOM 3784 O OG1 THR 496 . . A 1 28.256 61.472 44.897 1.00 36.96 ? OG1 THR 496 A 1 ATOM 3785 C CG2 THR 496 . . A 1 26.828 62.591 43.379 1.00 34.12 ? CG2 THR 496 A 1 ATOM 3786 N N THR 497 . . A 1 25.927 58.562 45.611 1.00 31.97 ? N THR 497 A 1 ATOM 3787 C CA THR 497 . . A 1 26.216 57.468 46.527 1.00 33.76 ? CA THR 497 A 1 ATOM 3788 C C THR 497 . . A 1 27.712 57.368 46.853 1.00 37.8 ? C THR 497 A 1 ATOM 3789 O O THR 497 . . A 1 28.118 56.851 47.886 1.00 40.57 ? O THR 497 A 1 ATOM 3790 C CB THR 497 . . A 1 25.634 56.185 45.937 1.00 32.55 ? CB THR 497 A 1 ATOM 3791 O OG1 THR 497 . . A 1 26.015 56.130 44.560 1.00 37.23 ? OG1 THR 497 A 1 ATOM 3792 C CG2 THR 497 . . A 1 24.099 56.140 45.988 1.00 34.37 ? CG2 THR 497 A 1 ATOM 3793 N N LYS 498 . . A 1 28.511 57.888 45.908 1.00 40.37 ? N LYS 498 A 1 ATOM 3794 C CA LYS 498 . . A 1 29.960 57.887 46.057 1.00 42.8 ? CA LYS 498 A 1 ATOM 3795 C C LYS 498 . . A 1 30.373 58.851 47.147 1.00 42.93 ? C LYS 498 A 1 ATOM 3796 O O LYS 498 . . A 1 30.764 58.517 48.254 1.00 43.73 ? O LYS 498 A 1 ATOM 3797 C CB LYS 498 . . A 1 30.722 58.284 44.762 1.00 42.58 ? CB LYS 498 A 1 ATOM 3798 N N GLU 499 . . A 1 30.274 60.117 46.782 1.00 43.38 ? N GLU 499 A 1 ATOM 3799 C CA GLU 499 . . A 1 30.643 61.219 47.656 1.00 44.02 ? CA GLU 499 A 1 ATOM 3800 C C GLU 499 . . A 1 29.337 61.877 48.026 1.00 42.03 ? C GLU 499 A 1 ATOM 3801 O O GLU 499 . . A 1 28.832 62.794 47.380 1.00 45.5 ? O GLU 499 A 1 ATOM 3802 C CB GLU 499 . . A 1 31.619 62.139 46.899 1.00 45.86 ? CB GLU 499 A 1 ATOM 3803 C CG GLU 499 . . A 1 31.172 62.342 45.437 1.00 45.32 ? CG GLU 499 A 1 ATOM 3804 N N GLN 500 . . A 1 28.787 61.317 49.089 1.00 36.62 ? N GLN 500 A 1 ATOM 3805 C CA GLN 500 . . A 1 27.509 61.713 49.653 1.00 33.88 ? CA GLN 500 A 1 ATOM 3806 C C GLN 500 . . A 1 27.470 63.138 50.196 1.00 31.5 ? C GLN 500 A 1 ATOM 3807 O O GLN 500 . . A 1 27.473 63.311 51.409 1.00 37.01 ? O GLN 500 A 1 ATOM 3808 C CB GLN 500 . . A 1 27.230 60.692 50.764 1.00 35.36 ? CB GLN 500 A 1 ATOM 3809 C CG GLN 500 . . A 1 27.456 59.250 50.291 1.00 34.03 ? CG GLN 500 A 1 ATOM 3810 C CD GLN 500 . . A 1 26.779 58.232 51.164 1.00 36.65 ? CD GLN 500 A 1 ATOM 3811 O OE1 GLN 500 . . A 1 26.191 58.493 52.215 1.00 38.59 ? OE1 GLN 500 A 1 ATOM 3812 N NE2 GLN 500 . . A 1 26.894 57.016 50.684 1.00 39.33 ? NE2 GLN 500 A 1 ATOM 3813 N N LYS 501 . . A 1 27.434 64.140 49.321 1.00 26.18 ? N LYS 501 A 1 ATOM 3814 C CA LYS 501 . . A 1 27.421 65.517 49.789 1.00 21.65 ? CA LYS 501 A 1 ATOM 3815 C C LYS 501 . . A 1 26.041 66.019 50.134 1.00 21.55 ? C LYS 501 A 1 ATOM 3816 O O LYS 501 . . A 1 25.049 65.554 49.594 1.00 21.6 ? O LYS 501 A 1 ATOM 3817 C CB LYS 501 . . A 1 27.978 66.424 48.693 1.00 22.57 ? CB LYS 501 A 1 ATOM 3818 C CG LYS 501 . . A 1 29.489 66.261 48.541 1.00 27.22 ? CG LYS 501 A 1 ATOM 3819 C CD LYS 501 . . A 1 29.927 66.053 47.091 1.00 34.72 ? CD LYS 501 A 1 ATOM 3820 C CE LYS 501 . . A 1 31.419 66.344 46.895 1.00 37.58 ? CE LYS 501 A 1 ATOM 3821 N NZ LYS 501 . . A 1 31.651 67.784 46.932 1.00 41.05 ? NZ LYS 501 A 1 ATOM 3822 N N PHE 502 . . A 1 26.030 67.015 51.026 1.00 19.88 ? N PHE 502 A 1 ATOM 3823 C CA PHE 502 . . A 1 24.828 67.687 51.502 1.00 20.61 ? CA PHE 502 A 1 ATOM 3824 C C PHE 502 . . A 1 25.297 69.030 51.998 1.00 21.35 ? C PHE 502 A 1 ATOM 3825 O O PHE 502 . . A 1 26.501 69.257 52.126 1.00 20.82 ? O PHE 502 A 1 ATOM 3826 C CB PHE 502 . . A 1 24.091 66.939 52.623 1.00 20.67 ? CB PHE 502 A 1 ATOM 3827 C CG PHE 502 . . A 1 24.852 66.899 53.936 1.00 19.91 ? CG PHE 502 A 1 ATOM 3828 C CD1 PHE 502 . . A 1 24.654 67.907 54.902 1.00 19.7 ? CD1 PHE 502 A 1 ATOM 3829 C CD2 PHE 502 . . A 1 25.717 65.828 54.225 1.00 18.02 ? CD2 PHE 502 A 1 ATOM 3830 C CE1 PHE 502 . . A 1 25.280 67.827 56.149 1.00 16.32 ? CE1 PHE 502 A 1 ATOM 3831 C CE2 PHE 502 . . A 1 26.338 65.743 55.477 1.00 16.24 ? CE2 PHE 502 A 1 ATOM 3832 C CZ PHE 502 . . A 1 26.110 66.737 56.438 1.00 16.77 ? CZ PHE 502 A 1 ATOM 3833 N N ILE 503 . . A 1 24.340 69.909 52.303 1.00 19.7 ? N ILE 503 A 1 ATOM 3834 C CA ILE 503 . . A 1 24.756 71.214 52.769 1.00 21.62 ? CA ILE 503 A 1 ATOM 3835 C C ILE 503 . . A 1 24.054 71.584 54.048 1.00 23.19 ? C ILE 503 A 1 ATOM 3836 O O ILE 503 . . A 1 23.018 71.033 54.414 1.00 26.92 ? O ILE 503 A 1 ATOM 3837 C CB ILE 503 . . A 1 24.485 72.259 51.670 1.00 20.67 ? CB ILE 503 A 1 ATOM 3838 C CG1 ILE 503 . . A 1 23.007 72.413 51.293 1.00 18.01 ? CG1 ILE 503 A 1 ATOM 3839 C CG2 ILE 503 . . A 1 25.304 71.926 50.425 1.00 24.07 ? CG2 ILE 503 A 1 ATOM 3840 C CD1 ILE 503 . . A 1 22.765 73.733 50.558 1.00 17.69 ? CD1 ILE 503 A 1 ATOM 3841 N N ASP 504 . . A 1 24.667 72.543 54.740 1.00 23.58 ? N ASP 504 A 1 ATOM 3842 C CA ASP 504 . . A 1 24.075 73.039 55.972 1.00 24.35 ? CA ASP 504 A 1 ATOM 3843 C C ASP 504 . . A 1 23.161 74.165 55.530 1.00 23.37 ? C ASP 504 A 1 ATOM 3844 O O ASP 504 . . A 1 23.494 74.928 54.633 1.00 26.8 ? O ASP 504 A 1 ATOM 3845 C CB ASP 504 . . A 1 25.142 73.603 56.917 1.00 28.56 ? CB ASP 504 A 1 ATOM 3846 C CG ASP 504 . . A 1 25.866 72.563 57.755 1.00 31.28 ? CG ASP 504 A 1 ATOM 3847 O OD1 ASP 504 . . A 1 25.449 71.404 57.795 1.00 30.48 ? OD1 ASP 504 A 1 ATOM 3848 O OD2 ASP 504 . . A 1 26.854 72.935 58.387 1.00 36.62 ? OD2 ASP 504 A 1 ATOM 3849 N N LEU 505 . . A 1 22.027 74.291 56.181 1.00 21.29 ? N LEU 505 A 1 ATOM 3850 C CA LEU 505 . . A 1 21.099 75.326 55.795 1.00 19.77 ? CA LEU 505 A 1 ATOM 3851 C C LEU 505 . . A 1 20.890 76.199 57.017 1.00 22.78 ? C LEU 505 A 1 ATOM 3852 O O LEU 505 . . A 1 20.004 75.992 57.834 1.00 27.15 ? O LEU 505 A 1 ATOM 3853 C CB LEU 505 . . A 1 19.843 74.574 55.338 1.00 16 ? CB LEU 505 A 1 ATOM 3854 C CG LEU 505 . . A 1 19.007 75.260 54.277 1.00 14.53 ? CG LEU 505 A 1 ATOM 3855 C CD1 LEU 505 . . A 1 19.803 75.551 52.994 1.00 11.95 ? CD1 LEU 505 A 1 ATOM 3856 C CD2 LEU 505 . . A 1 17.796 74.358 53.969 1.00 13.12 ? CD2 LEU 505 A 1 ATOM 3857 N N ASN 506 . . A 1 21.768 77.168 57.181 1.00 22.31 ? N ASN 506 A 1 ATOM 3858 C CA ASN 506 . . A 1 21.673 78.071 58.314 1.00 23.56 ? CA ASN 506 A 1 ATOM 3859 C C ASN 506 . . A 1 22.193 79.378 57.791 1.00 26.6 ? C ASN 506 A 1 ATOM 3860 O O ASN 506 . . A 1 22.670 79.422 56.675 1.00 31.76 ? O ASN 506 A 1 ATOM 3861 C CB ASN 506 . . A 1 22.439 77.572 59.537 1.00 21.45 ? CB ASN 506 A 1 ATOM 3862 C CG ASN 506 . . A 1 23.910 77.470 59.239 1.00 21.54 ? CG ASN 506 A 1 ATOM 3863 O OD1 ASN 506 . . A 1 24.511 78.471 58.895 1.00 15.8 ? OD1 ASN 506 A 1 ATOM 3864 N ND2 ASN 506 . . A 1 24.483 76.272 59.376 1.00 18.47 ? ND2 ASN 506 A 1 ATOM 3865 N N THR 507 . . A 1 22.104 80.426 58.594 1.00 26.94 ? N THR 507 A 1 ATOM 3866 C CA THR 507 . . A 1 22.532 81.752 58.159 1.00 28.8 ? CA THR 507 A 1 ATOM 3867 C C THR 507 . . A 1 24.014 82.032 57.809 1.00 31.21 ? C THR 507 A 1 ATOM 3868 O O THR 507 . . A 1 24.354 83.131 57.382 1.00 32.73 ? O THR 507 A 1 ATOM 3869 C CB THR 507 . . A 1 22.051 82.754 59.214 1.00 29.17 ? CB THR 507 A 1 ATOM 3870 O OG1 THR 507 . . A 1 22.596 82.406 60.489 1.00 30.67 ? OG1 THR 507 A 1 ATOM 3871 C CG2 THR 507 . . A 1 20.523 82.841 59.393 1.00 27.48 ? CG2 THR 507 A 1 ATOM 3872 N N GLU 508 . . A 1 24.918 81.088 58.022 1.00 33.28 ? N GLU 508 A 1 ATOM 3873 C CA GLU 508 . . A 1 26.312 81.365 57.690 1.00 37.8 ? CA GLU 508 A 1 ATOM 3874 C C GLU 508 . . A 1 26.534 81.120 56.192 1.00 43.12 ? C GLU 508 A 1 ATOM 3875 O O GLU 508 . . A 1 25.679 80.610 55.477 1.00 46.45 ? O GLU 508 A 1 ATOM 3876 C CB GLU 508 . . A 1 27.222 80.495 58.560 1.00 36.74 ? CB GLU 508 A 1 ATOM 3877 C CG GLU 508 . . A 1 27.087 80.878 60.030 1.00 37.93 ? CG GLU 508 A 1 ATOM 3878 N N PRO 509 . . A 1 27.753 81.462 55.723 1.00 45.16 ? N PRO 509 A 1 ATOM 3879 C CA PRO 509 . . A 1 28.326 80.814 54.543 1.00 45.89 ? CA PRO 509 A 1 ATOM 3880 C C PRO 509 . . A 1 28.195 79.279 54.480 1.00 46.4 ? C PRO 509 A 1 ATOM 3881 O O PRO 509 . . A 1 28.728 78.532 55.291 1.00 47.25 ? O PRO 509 A 1 ATOM 3882 C CB PRO 509 . . A 1 29.783 81.285 54.586 1.00 47.53 ? CB PRO 509 A 1 ATOM 3883 C CG PRO 509 . . A 1 29.772 82.639 55.328 1.00 49.06 ? CG PRO 509 A 1 ATOM 3884 C CD PRO 509 . . A 1 28.515 82.611 56.209 1.00 47.98 ? CD PRO 509 A 1 ATOM 3885 N N MET 510 . . A 1 27.466 78.864 53.443 1.00 45.34 ? N MET 510 A 1 ATOM 3886 C CA MET 510 . . A 1 27.173 77.470 53.140 1.00 43.84 ? CA MET 510 A 1 ATOM 3887 C C MET 510 . . A 1 28.368 76.540 53.244 1.00 42.69 ? C MET 510 A 1 ATOM 3888 O O MET 510 . . A 1 29.455 76.849 52.775 1.00 45.05 ? O MET 510 A 1 ATOM 3889 C CB MET 510 . . A 1 26.687 77.420 51.678 1.00 44.66 ? CB MET 510 A 1 ATOM 3890 C CG MET 510 . . A 1 25.631 76.352 51.383 1.00 48.03 ? CG MET 510 A 1 ATOM 3891 S SD MET 510 . . A 1 25.524 76.214 49.574 1.00 48.04 ? SD MET 510 A 1 ATOM 3892 C CE MET 510 . . A 1 26.976 75.147 49.315 1.00 46.5 ? CE MET 510 A 1 ATOM 3893 N N LYS 511 . . A 1 28.127 75.365 53.813 1.00 38.25 ? N LYS 511 A 1 ATOM 3894 C CA LYS 511 . . A 1 29.199 74.402 53.925 1.00 37.85 ? CA LYS 511 A 1 ATOM 3895 C C LYS 511 . . A 1 28.612 73.139 53.386 1.00 36.58 ? C LYS 511 A 1 ATOM 3896 O O LYS 511 . . A 1 27.443 72.831 53.590 1.00 41.64 ? O LYS 511 A 1 ATOM 3897 C CB LYS 511 . . A 1 29.680 74.208 55.364 1.00 39.61 ? CB LYS 511 A 1 ATOM 3898 C CG LYS 511 . . A 1 30.365 75.483 55.888 1.00 45.9 ? CG LYS 511 A 1 ATOM 3899 N N VAL 512 . . A 1 29.451 72.433 52.668 1.00 33.4 ? N VAL 512 A 1 ATOM 3900 C CA VAL 512 . . A 1 29.092 71.186 52.072 1.00 31.1 ? CA VAL 512 A 1 ATOM 3901 C C VAL 512 . . A 1 29.763 70.204 52.995 1.00 31.86 ? C VAL 512 A 1 ATOM 3902 O O VAL 512 . . A 1 30.877 70.441 53.458 1.00 35.08 ? O VAL 512 A 1 ATOM 3903 C CB VAL 512 . . A 1 29.715 71.171 50.663 1.00 29.54 ? CB VAL 512 A 1 ATOM 3904 C CG1 VAL 512 . . A 1 29.595 69.803 49.976 1.00 24.94 ? CG1 VAL 512 A 1 ATOM 3905 C CG2 VAL 512 . . A 1 29.173 72.324 49.782 1.00 24.63 ? CG2 VAL 512 A 1 ATOM 3906 N N HIS 513 . . A 1 29.103 69.099 53.252 1.00 30.57 ? N HIS 513 A 1 ATOM 3907 C CA HIS 513 . . A 1 29.684 68.110 54.137 1.00 28.81 ? CA HIS 513 A 1 ATOM 3908 C C HIS 513 . . A 1 29.496 66.808 53.442 1.00 25.76 ? C HIS 513 A 1 ATOM 3909 O O HIS 513 . . A 1 29.010 66.767 52.325 1.00 25.49 ? O HIS 513 A 1 ATOM 3910 C CB HIS 513 . . A 1 28.911 68.108 55.460 1.00 30.36 ? CB HIS 513 A 1 ATOM 3911 C CG HIS 513 . . A 1 29.010 69.433 56.177 1.00 30.18 ? CG HIS 513 A 1 ATOM 3912 N ND1 HIS 513 . . A 1 29.984 69.762 57.046 1.00 27.05 ? ND1 HIS 513 A 1 ATOM 3913 C CD2 HIS 513 . . A 1 28.120 70.531 56.077 1.00 30.29 ? CD2 HIS 513 A 1 ATOM 3914 C CE1 HIS 513 . . A 1 29.710 71.006 57.465 1.00 29.04 ? CE1 HIS 513 A 1 ATOM 3915 N NE2 HIS 513 . . A 1 28.595 71.488 56.893 1.00 27.19 ? NE2 HIS 513 A 1 ATOM 3916 N N GLN 514 . . A 1 29.878 65.729 54.107 1.00 26.12 ? N GLN 514 A 1 ATOM 3917 C CA GLN 514 . . A 1 29.700 64.446 53.466 1.00 28.73 ? CA GLN 514 A 1 ATOM 3918 C C GLN 514 . . A 1 29.154 63.479 54.488 1.00 26.2 ? C GLN 514 A 1 ATOM 3919 O O GLN 514 . . A 1 29.258 63.668 55.688 1.00 28.26 ? O GLN 514 A 1 ATOM 3920 C CB GLN 514 . . A 1 31.047 63.886 52.982 1.00 34.39 ? CB GLN 514 A 1 ATOM 3921 C CG GLN 514 . . A 1 31.757 64.771 51.948 1.00 43.27 ? CG GLN 514 A 1 ATOM 3922 C CD GLN 514 . . A 1 32.749 63.918 51.176 1.00 50.37 ? CD GLN 514 A 1 ATOM 3923 O OE1 GLN 514 . . A 1 32.742 63.829 49.961 1.00 54.52 ? OE1 GLN 514 A 1 ATOM 3924 N NE2 GLN 514 . . A 1 33.595 63.232 51.934 1.00 54.93 ? NE2 GLN 514 A 1 ATOM 3925 N N ARG 515 . . A 1 28.572 62.430 53.950 1.00 22.03 ? N ARG 515 A 1 ATOM 3926 C CA ARG 515 . . A 1 28.017 61.340 54.718 1.00 25.43 ? CA ARG 515 A 1 ATOM 3927 C C ARG 515 . . A 1 27.241 61.698 55.989 1.00 26.46 ? C ARG 515 A 1 ATOM 3928 O O ARG 515 . . A 1 27.659 61.338 57.085 1.00 28.69 ? O ARG 515 A 1 ATOM 3929 C CB ARG 515 . . A 1 29.141 60.360 55.035 1.00 22.7 ? CB ARG 515 A 1 ATOM 3930 C CG ARG 515 . . A 1 30.029 60.068 53.829 1.00 28.79 ? CG ARG 515 A 1 ATOM 3931 C CD ARG 515 . . A 1 30.769 58.730 53.914 1.00 32.56 ? CD ARG 515 A 1 ATOM 3932 N NE ARG 515 . . A 1 31.746 58.638 52.841 1.00 36.56 ? NE ARG 515 A 1 ATOM 3933 N N LEU 516 . . A 1 26.088 62.384 55.818 1.00 26.31 ? N LEU 516 A 1 ATOM 3934 C CA LEU 516 . . A 1 25.240 62.770 56.973 1.00 23.29 ? CA LEU 516 A 1 ATOM 3935 C C LEU 516 . . A 1 25.011 61.575 57.903 1.00 23.73 ? C LEU 516 A 1 ATOM 3936 O O LEU 516 . . A 1 24.396 60.585 57.519 1.00 27.68 ? O LEU 516 A 1 ATOM 3937 C CB LEU 516 . . A 1 23.860 63.311 56.494 1.00 18.5 ? CB LEU 516 A 1 ATOM 3938 C CG LEU 516 . . A 1 22.863 63.749 57.589 1.00 14.83 ? CG LEU 516 A 1 ATOM 3939 C CD1 LEU 516 . . A 1 23.390 64.914 58.426 1.00 12.67 ? CD1 LEU 516 A 1 ATOM 3940 C CD2 LEU 516 . . A 1 21.511 64.142 56.982 1.00 13.11 ? CD2 LEU 516 A 1 ATOM 3941 N N ARG 517 . . A 1 25.558 61.711 59.122 1.00 20.27 ? N ARG 517 A 1 ATOM 3942 C CA ARG 517 . . A 1 25.469 60.716 60.191 1.00 17.84 ? CA ARG 517 A 1 ATOM 3943 C C ARG 517 . . A 1 25.761 59.285 59.806 1.00 15.26 ? C ARG 517 A 1 ATOM 3944 O O ARG 517 . . A 1 24.978 58.420 60.175 1.00 16.45 ? O ARG 517 A 1 ATOM 3945 C CB ARG 517 . . A 1 24.117 60.794 60.935 1.00 19.67 ? CB ARG 517 A 1 ATOM 3946 C CG ARG 517 . . A 1 23.890 62.214 61.487 1.00 30.15 ? CG ARG 517 A 1 ATOM 3947 C CD ARG 517 . . A 1 22.794 62.298 62.550 1.00 36.82 ? CD ARG 517 A 1 ATOM 3948 N NE ARG 517 . . A 1 23.183 61.635 63.783 1.00 41.57 ? NE ARG 517 A 1 ATOM 3949 C CZ ARG 517 . . A 1 23.891 62.251 64.733 1.00 43.2 ? CZ ARG 517 A 1 ATOM 3950 N NH1 ARG 517 . . A 1 24.358 63.482 64.526 1.00 47.32 ? NH1 ARG 517 A 1 ATOM 3951 N NH2 ARG 517 . . A 1 24.121 61.624 65.890 1.00 42.62 ? NH2 ARG 517 A 1 ATOM 3952 N N VAL 518 . . A 1 26.889 59.019 59.127 1.00 13.18 ? N VAL 518 A 1 ATOM 3953 C CA VAL 518 . . A 1 27.135 57.612 58.778 1.00 17.36 ? CA VAL 518 A 1 ATOM 3954 C C VAL 518 . . A 1 27.213 56.664 59.963 1.00 18.52 ? C VAL 518 A 1 ATOM 3955 O O VAL 518 . . A 1 26.413 55.754 60.096 1.00 14.69 ? O VAL 518 A 1 ATOM 3956 C CB VAL 518 . . A 1 28.401 57.398 57.912 1.00 18.87 ? CB VAL 518 A 1 ATOM 3957 C CG1 VAL 518 . . A 1 27.970 57.120 56.474 1.00 28.46 ? CG1 VAL 518 A 1 ATOM 3958 C CG2 VAL 518 . . A 1 29.428 58.554 57.996 1.00 21.55 ? CG2 VAL 518 A 1 ATOM 3959 N N GLN 519 . . A 1 28.214 56.902 60.832 1.00 22.65 ? N GLN 519 A 1 ATOM 3960 C CA GLN 519 . . A 1 28.449 56.063 62.017 1.00 24.45 ? CA GLN 519 A 1 ATOM 3961 C C GLN 519 . . A 1 27.175 55.603 62.702 1.00 22.52 ? C GLN 519 A 1 ATOM 3962 O O GLN 519 . . A 1 26.929 54.421 62.883 1.00 24 ? O GLN 519 A 1 ATOM 3963 C CB GLN 519 . . A 1 29.347 56.800 63.032 1.00 32.94 ? CB GLN 519 A 1 ATOM 3964 C CG GLN 519 . . A 1 30.815 57.005 62.565 1.00 45.37 ? CG GLN 519 A 1 ATOM 3965 C CD GLN 519 . . A 1 31.899 56.076 63.138 1.00 53.76 ? CD GLN 519 A 1 ATOM 3966 O OE1 GLN 519 . . A 1 32.995 56.074 62.600 1.00 55.27 ? OE1 GLN 519 A 1 ATOM 3967 N NE2 GLN 519 . . A 1 31.604 55.292 64.188 1.00 57.01 ? NE2 GLN 519 A 1 ATOM 3968 N N MET 520 . . A 1 26.362 56.589 63.069 1.00 18.13 ? N MET 520 A 1 ATOM 3969 C CA MET 520 . . A 1 25.139 56.218 63.731 1.00 17.36 ? CA MET 520 A 1 ATOM 3970 C C MET 520 . . A 1 24.192 55.493 62.790 1.00 17.54 ? C MET 520 A 1 ATOM 3971 O O MET 520 . . A 1 23.574 54.475 63.097 1.00 20.36 ? O MET 520 A 1 ATOM 3972 C CB MET 520 . . A 1 24.492 57.463 64.356 1.00 21.26 ? CB MET 520 A 1 ATOM 3973 C CG MET 520 . . A 1 25.296 58.011 65.558 1.00 29.41 ? CG MET 520 A 1 ATOM 3974 S SD MET 520 . . A 1 25.354 56.747 66.907 1.00 39.85 ? SD MET 520 A 1 ATOM 3975 C CE MET 520 . . A 1 27.122 56.322 67.005 1.00 34.92 ? CE MET 520 A 1 ATOM 3976 N N CYS 521 . . A 1 24.081 56.023 61.579 1.00 17.21 ? N CYS 521 A 1 ATOM 3977 C CA CYS 521 . . A 1 23.154 55.371 60.677 1.00 14 ? CA CYS 521 A 1 ATOM 3978 C C CYS 521 . . A 1 23.529 53.950 60.292 1.00 16.98 ? C CYS 521 A 1 ATOM 3979 O O CYS 521 . . A 1 22.612 53.181 60.031 1.00 17.51 ? O CYS 521 A 1 ATOM 3980 C CB CYS 521 . . A 1 22.786 56.281 59.529 1.00 8.52 ? CB CYS 521 A 1 ATOM 3981 S SG CYS 521 . . A 1 21.751 57.655 60.125 1.00 16.59 ? SG CYS 521 A 1 ATOM 3982 N N VAL 522 . . A 1 24.819 53.545 60.268 1.00 17.4 ? N VAL 522 A 1 ATOM 3983 C CA VAL 522 . . A 1 25.074 52.145 59.913 1.00 18.14 ? CA VAL 522 A 1 ATOM 3984 C C VAL 522 . . A 1 24.569 51.258 61.053 1.00 19.65 ? C VAL 522 A 1 ATOM 3985 O O VAL 522 . . A 1 24.107 50.131 60.864 1.00 20.84 ? O VAL 522 A 1 ATOM 3986 C CB VAL 522 . . A 1 26.535 51.858 59.422 1.00 18.71 ? CB VAL 522 A 1 ATOM 3987 C CG1 VAL 522 . . A 1 27.443 53.092 59.300 1.00 18.1 ? CG1 VAL 522 A 1 ATOM 3988 C CG2 VAL 522 . . A 1 27.275 50.710 60.133 1.00 19.79 ? CG2 VAL 522 A 1 ATOM 3989 N N PHE 523 . . A 1 24.641 51.823 62.273 1.00 17.39 ? N PHE 523 A 1 ATOM 3990 C CA PHE 523 . . A 1 24.176 51.083 63.433 1.00 9.03 ? CA PHE 523 A 1 ATOM 3991 C C PHE 523 . . A 1 22.695 50.785 63.259 1.00 8.45 ? C PHE 523 A 1 ATOM 3992 O O PHE 523 . . A 1 22.258 49.643 63.346 1.00 3.41 ? O PHE 523 A 1 ATOM 3993 C CB PHE 523 . . A 1 24.518 51.825 64.769 1.00 7.45 ? CB PHE 523 A 1 ATOM 3994 C CG PHE 523 . . A 1 23.720 51.305 65.945 1.00 5.37 ? CG PHE 523 A 1 ATOM 3995 C CD1 PHE 523 . . A 1 24.035 50.067 66.541 1.00 6.23 ? CD1 PHE 523 A 1 ATOM 3996 C CD2 PHE 523 . . A 1 22.576 52.001 66.370 1.00 3.83 ? CD2 PHE 523 A 1 ATOM 3997 C CE1 PHE 523 . . A 1 23.190 49.508 67.508 1.00 2 ? CE1 PHE 523 A 1 ATOM 3998 C CE2 PHE 523 . . A 1 21.724 51.438 67.331 1.00 7.44 ? CE2 PHE 523 A 1 ATOM 3999 C CZ PHE 523 . . A 1 22.026 50.187 67.892 1.00 6.72 ? CZ PHE 523 A 1 ATOM 4000 N N TRP 524 . . A 1 21.937 51.834 62.952 1.00 7.86 ? N TRP 524 A 1 ATOM 4001 C CA TRP 524 . . A 1 20.500 51.585 62.835 1.00 11.1 ? CA TRP 524 A 1 ATOM 4002 C C TRP 524 . . A 1 20.040 50.879 61.586 1.00 15.89 ? C TRP 524 A 1 ATOM 4003 O O TRP 524 . . A 1 19.126 50.063 61.596 1.00 17.8 ? O TRP 524 A 1 ATOM 4004 C CB TRP 524 . . A 1 19.715 52.895 62.845 1.00 12.61 ? CB TRP 524 A 1 ATOM 4005 C CG TRP 524 . . A 1 19.798 53.607 64.177 1.00 15.47 ? CG TRP 524 A 1 ATOM 4006 C CD1 TRP 524 . . A 1 20.569 54.758 64.435 1.00 15.71 ? CD1 TRP 524 A 1 ATOM 4007 C CD2 TRP 524 . . A 1 19.075 53.306 65.356 1.00 18.98 ? CD2 TRP 524 A 1 ATOM 4008 N NE1 TRP 524 . . A 1 20.342 55.184 65.697 1.00 20.24 ? NE1 TRP 524 A 1 ATOM 4009 C CE2 TRP 524 . . A 1 19.442 54.362 66.316 1.00 19.98 ? CE2 TRP 524 A 1 ATOM 4010 C CE3 TRP 524 . . A 1 18.150 52.319 65.742 1.00 19.46 ? CE3 TRP 524 A 1 ATOM 4011 C CZ2 TRP 524 . . A 1 18.834 54.384 67.573 1.00 19.02 ? CZ2 TRP 524 A 1 ATOM 4012 C CZ3 TRP 524 . . A 1 17.566 52.368 67.018 1.00 17.22 ? CZ3 TRP 524 A 1 ATOM 4013 C CH2 TRP 524 . . A 1 17.898 53.396 67.915 1.00 18.94 ? CH2 TRP 524 A 1 ATOM 4014 N N ASN 525 . . A 1 20.692 51.232 60.494 1.00 17.1 ? N ASN 525 A 1 ATOM 4015 C CA ASN 525 . . A 1 20.282 50.645 59.219 1.00 16.79 ? CA ASN 525 A 1 ATOM 4016 C C ASN 525 . . A 1 20.845 49.277 58.944 1.00 14.42 ? C ASN 525 A 1 ATOM 4017 O O ASN 525 . . A 1 20.261 48.520 58.189 1.00 16.93 ? O ASN 525 A 1 ATOM 4018 C CB ASN 525 . . A 1 20.606 51.587 58.051 1.00 17.2 ? CB ASN 525 A 1 ATOM 4019 C CG ASN 525 . . A 1 19.745 52.837 58.125 1.00 18.04 ? CG ASN 525 A 1 ATOM 4020 O OD1 ASN 525 . . A 1 18.776 52.946 58.867 1.00 21.34 ? OD1 ASN 525 A 1 ATOM 4021 N ND2 ASN 525 . . A 1 20.136 53.832 57.342 1.00 14.58 ? ND2 ASN 525 A 1 ATOM 4022 N N GLN 526 . . A 1 21.976 48.930 59.546 1.00 12.51 ? N GLN 526 A 1 ATOM 4023 C CA GLN 526 . . A 1 22.513 47.607 59.243 1.00 14.28 ? CA GLN 526 A 1 ATOM 4024 C C GLN 526 . . A 1 22.716 46.736 60.470 1.00 16.98 ? C GLN 526 A 1 ATOM 4025 O O GLN 526 . . A 1 22.320 45.578 60.494 1.00 19.08 ? O GLN 526 A 1 ATOM 4026 C CB GLN 526 . . A 1 23.829 47.745 58.438 1.00 13.48 ? CB GLN 526 A 1 ATOM 4027 C CG GLN 526 . . A 1 23.650 48.678 57.207 1.00 17.9 ? CG GLN 526 A 1 ATOM 4028 N N PHE 527 . . A 1 23.318 47.297 61.527 1.00 16.07 ? N PHE 527 A 1 ATOM 4029 C CA PHE 527 . . A 1 23.563 46.421 62.686 1.00 16.54 ? CA PHE 527 A 1 ATOM 4030 C C PHE 527 . . A 1 22.332 46.007 63.488 1.00 16.59 ? C PHE 527 A 1 ATOM 4031 O O PHE 527 . . A 1 22.007 44.828 63.604 1.00 13.61 ? O PHE 527 A 1 ATOM 4032 C CB PHE 527 . . A 1 24.655 47.012 63.596 1.00 14.68 ? CB PHE 527 A 1 ATOM 4033 C CG PHE 527 . . A 1 25.076 46.046 64.677 1.00 10.73 ? CG PHE 527 A 1 ATOM 4034 C CD1 PHE 527 . . A 1 25.852 44.917 64.363 1.00 11.88 ? CD1 PHE 527 A 1 ATOM 4035 C CD2 PHE 527 . . A 1 24.671 46.263 66.008 1.00 12.72 ? CD2 PHE 527 A 1 ATOM 4036 C CE1 PHE 527 . . A 1 26.214 44.004 65.365 1.00 13.01 ? CE1 PHE 527 A 1 ATOM 4037 C CE2 PHE 527 . . A 1 25.025 45.356 67.012 1.00 8.78 ? CE2 PHE 527 A 1 ATOM 4038 C CZ PHE 527 . . A 1 25.794 44.223 66.689 1.00 12.29 ? CZ PHE 527 A 1 ATOM 4039 N N LEU 528 . . A 1 21.662 47.022 64.063 1.00 16.71 ? N LEU 528 A 1 ATOM 4040 C CA LEU 528 . . A 1 20.475 46.833 64.892 1.00 14.7 ? CA LEU 528 A 1 ATOM 4041 C C LEU 528 . . A 1 19.553 45.799 64.305 1.00 18.13 ? C LEU 528 A 1 ATOM 4042 O O LEU 528 . . A 1 19.262 44.812 64.965 1.00 20.42 ? O LEU 528 A 1 ATOM 4043 C CB LEU 528 . . A 1 19.785 48.171 65.282 1.00 15.48 ? CB LEU 528 A 1 ATOM 4044 C CG LEU 528 . . A 1 18.899 48.182 66.562 1.00 17.15 ? CG LEU 528 A 1 ATOM 4045 C CD1 LEU 528 . . A 1 17.433 47.902 66.268 1.00 17.51 ? CD1 LEU 528 A 1 ATOM 4046 C CD2 LEU 528 . . A 1 19.384 47.234 67.680 1.00 22.24 ? CD2 LEU 528 A 1 ATOM 4047 N N PRO 529 . . A 1 19.117 45.982 63.041 1.00 21.47 ? N PRO 529 A 1 ATOM 4048 C CA PRO 529 . . A 1 18.174 45.038 62.469 1.00 19.45 ? CA PRO 529 A 1 ATOM 4049 C C PRO 529 . . A 1 18.692 43.611 62.490 1.00 19.92 ? C PRO 529 A 1 ATOM 4050 O O PRO 529 . . A 1 17.931 42.702 62.791 1.00 22.84 ? O PRO 529 A 1 ATOM 4051 C CB PRO 529 . . A 1 17.891 45.584 61.059 1.00 20.48 ? CB PRO 529 A 1 ATOM 4052 C CG PRO 529 . . A 1 18.428 47.033 61.030 1.00 22.9 ? CG PRO 529 A 1 ATOM 4053 C CD PRO 529 . . A 1 19.505 47.054 62.112 1.00 24.83 ? CD PRO 529 A 1 ATOM 4054 N N LYS 530 . . A 1 19.993 43.418 62.184 1.00 20.19 ? N LYS 530 A 1 ATOM 4055 C CA LYS 530 . . A 1 20.520 42.043 62.197 1.00 21.49 ? CA LYS 530 A 1 ATOM 4056 C C LYS 530 . . A 1 20.456 41.436 63.567 1.00 22.31 ? C LYS 530 A 1 ATOM 4057 O O LYS 530 . . A 1 20.130 40.275 63.761 1.00 21.11 ? O LYS 530 A 1 ATOM 4058 C CB LYS 530 . . A 1 22.023 41.919 61.863 1.00 24.91 ? CB LYS 530 A 1 ATOM 4059 C CG LYS 530 . . A 1 22.412 42.144 60.399 1.00 33.7 ? CG LYS 530 A 1 ATOM 4060 C CD LYS 530 . . A 1 23.846 41.645 60.116 1.00 35.91 ? CD LYS 530 A 1 ATOM 4061 C CE LYS 530 . . A 1 23.982 40.107 60.198 1.00 38.83 ? CE LYS 530 A 1 ATOM 4062 N NZ LYS 530 . . A 1 25.241 39.667 59.617 1.00 41.88 ? NZ LYS 530 A 1 ATOM 4063 N N LEU 531 . . A 1 20.847 42.280 64.517 1.00 22.3 ? N LEU 531 A 1 ATOM 4064 C CA LEU 531 . . A 1 20.876 41.865 65.898 1.00 18.46 ? CA LEU 531 A 1 ATOM 4065 C C LEU 531 . . A 1 19.522 41.358 66.294 1.00 17.79 ? C LEU 531 A 1 ATOM 4066 O O LEU 531 . . A 1 19.353 40.208 66.678 1.00 16.65 ? O LEU 531 A 1 ATOM 4067 C CB LEU 531 . . A 1 21.411 43.010 66.772 1.00 17.72 ? CB LEU 531 A 1 ATOM 4068 C CG LEU 531 . . A 1 21.552 42.671 68.270 1.00 15.86 ? CG LEU 531 A 1 ATOM 4069 C CD1 LEU 531 . . A 1 22.744 43.392 68.889 1.00 16.38 ? CD1 LEU 531 A 1 ATOM 4070 C CD2 LEU 531 . . A 1 20.288 43.038 69.055 1.00 16.82 ? CD2 LEU 531 A 1 ATOM 4071 N N LEU 532 . . A 1 18.546 42.244 66.105 1.00 15.97 ? N LEU 532 A 1 ATOM 4072 C CA LEU 532 . . A 1 17.185 41.887 66.469 1.00 20.58 ? CA LEU 532 A 1 ATOM 4073 C C LEU 532 . . A 1 16.678 40.657 65.760 1.00 24 ? C LEU 532 A 1 ATOM 4074 O O LEU 532 . . A 1 15.829 39.963 66.296 1.00 29.22 ? O LEU 532 A 1 ATOM 4075 C CB LEU 532 . . A 1 16.181 43.042 66.267 1.00 15.9 ? CB LEU 532 A 1 ATOM 4076 C CG LEU 532 . . A 1 16.396 44.267 67.183 1.00 18.48 ? CG LEU 532 A 1 ATOM 4077 C CD1 LEU 532 . . A 1 15.331 45.338 66.923 1.00 16.5 ? CD1 LEU 532 A 1 ATOM 4078 C CD2 LEU 532 . . A 1 16.394 43.907 68.686 1.00 17.77 ? CD2 LEU 532 A 1 ATOM 4079 N N ASN 533 . . A 1 17.185 40.405 64.549 1.00 27.83 ? N ASN 533 A 1 ATOM 4080 C CA ASN 533 . . A 1 16.745 39.236 63.789 1.00 28.48 ? CA ASN 533 A 1 ATOM 4081 C C ASN 533 . . A 1 17.405 37.945 64.224 1.00 30.57 ? C ASN 533 A 1 ATOM 4082 O O ASN 533 . . A 1 16.837 36.864 64.159 1.00 29.7 ? O ASN 533 A 1 ATOM 4083 C CB ASN 533 . . A 1 17.090 39.419 62.312 1.00 26.73 ? CB ASN 533 A 1 ATOM 4084 N N ALA 534 . . A 1 18.662 38.069 64.651 1.00 32.89 ? N ALA 534 A 1 ATOM 4085 C CA ALA 534 . . A 1 19.349 36.857 65.054 1.00 36.26 ? CA ALA 534 A 1 ATOM 4086 C C ALA 534 . . A 1 18.814 36.337 66.354 1.00 42.3 ? C ALA 534 A 1 ATOM 4087 O O ALA 534 . . A 1 18.765 35.133 66.595 1.00 44.56 ? O ALA 534 A 1 ATOM 4088 C CB ALA 534 . . A 1 20.852 37.072 65.222 1.00 32.57 ? CB ALA 534 A 1 ATOM 4089 N N THR 535 . . A 1 18.484 37.298 67.215 1.00 47.29 ? N THR 535 A 1 ATOM 4090 C CA THR 535 . . A 1 17.953 36.960 68.511 1.00 51.46 ? CA THR 535 A 1 ATOM 4091 C C THR 535 . . A 1 16.502 36.487 68.376 1.00 53.1 ? C THR 535 A 1 ATOM 4092 O O THR 535 . . A 1 15.627 37.055 69.040 1.00 57.37 ? O THR 535 A 1 ATOM 4093 C CB THR 535 . . A 1 18.060 38.196 69.422 1.00 53.08 ? CB THR 535 A 1 ATOM 4094 O OG1 THR 535 . . A 1 19.279 38.910 69.244 1.00 52.38 ? OG1 THR 535 A 1 ATOM 4095 C CG2 THR 535 . . A 1 18.026 37.829 70.916 1.00 59.93 ? CG2 THR 535 A 1 HETATM 4096 C C1 THA . . . B 2 6.362 71.261 69.025 1.00 22.38 ? C1 THA 999 A 1 HETATM 4097 C C2 THA . . . B 2 6.697 70.955 67.712 1.00 25.41 ? C2 THA 999 A 1 HETATM 4098 C C3 THA . . . B 2 5.719 70.518 66.819 1.00 24.66 ? C3 THA 999 A 1 HETATM 4099 C C4 THA . . . B 2 4.351 70.381 67.260 1.00 21.7 ? C4 THA 999 A 1 HETATM 4100 C C5 THA . . . B 2 4.056 70.702 68.603 1.00 20.76 ? C5 THA 999 A 1 HETATM 4101 C C6 THA . . . B 2 5.053 71.136 69.468 1.00 18.93 ? C6 THA 999 A 1 HETATM 4102 N N7 THA . . . B 2 6.068 70.236 65.585 1.00 21.62 ? N7 THA 999 A 1 HETATM 4103 C C8 THA . . . B 2 5.207 69.821 64.683 1.00 20.49 ? C8 THA 999 A 1 HETATM 4104 C C9 THA . . . B 2 3.833 69.634 64.995 1.00 19.83 ? C9 THA 999 A 1 HETATM 4105 C C10 THA . . . B 2 3.396 69.933 66.309 1.00 17.75 ? C10 THA 999 A 1 HETATM 4106 C C11 THA . . . B 2 5.776 69.459 63.289 1.00 18.3 ? C11 THA 999 A 1 HETATM 4107 C C12 THA . . . B 2 4.736 69.363 62.145 1.00 20.27 ? C12 THA 999 A 1 HETATM 4108 C C13 THA . . . B 2 3.515 68.540 62.597 1.00 19.36 ? C13 THA 999 A 1 HETATM 4109 C C14 THA . . . B 2 2.860 69.177 63.848 1.00 21.42 ? C14 THA 999 A 1 HETATM 4110 N N15 THA . . . B 2 2.092 69.798 66.625 1.00 20.69 ? N15 THA 999 A 1 HETATM 4111 O O HOH . . . C 3 21.436 52.967 54.670 1.00 16.26 ? O HOH 601 A 1 HETATM 4112 O O HOH . . . C 3 -9.713 62.939 60.080 1.00 9.25 ? O HOH 602 A 1 HETATM 4113 O O HOH . . . C 3 24.198 67.851 85.549 1.00 70.2 ? O HOH 603 A 1 HETATM 4114 O O HOH . . . C 3 3.897 69.768 58.109 1.00 2 ? O HOH 604 A 1 HETATM 4115 O O HOH . . . C 3 -1.728 70.694 53.271 1.00 6.67 ? O HOH 605 A 1 HETATM 4116 O O HOH . . . C 3 -14.301 59.527 57.034 1.00 6.46 ? O HOH 606 A 1 HETATM 4117 O O HOH . . . C 3 -2.078 69.350 67.406 1.00 12.08 ? O HOH 607 A 1 HETATM 4118 O O HOH . . . C 3 -6.865 62.657 65.578 1.00 12.95 ? O HOH 608 A 1 HETATM 4119 O O HOH . . . C 3 0.027 70.297 60.632 1.00 6.46 ? O HOH 609 A 1 HETATM 4120 O O HOH . . . C 3 -3.893 52.228 41.330 1.00 39.68 ? O HOH 610 A 1 HETATM 4121 O O HOH . . . C 3 7.233 80.005 68.092 1.00 36.26 ? O HOH 611 A 1 HETATM 4122 O O HOH . . . C 3 24.646 60.791 40.027 1.00 18.08 ? O HOH 612 A 1 HETATM 4123 O O HOH . . . C 3 21.313 59.198 38.314 1.00 36.84 ? O HOH 613 A 1 HETATM 4124 O O HOH . . . C 3 -0.421 64.062 59.320 1.00 12.5 ? O HOH 614 A 1 HETATM 4125 O O HOH . . . C 3 0.001 83.914 58.002 1.00 43.23 ? O HOH 615 A 1 HETATM 4126 O O HOH . . . C 3 -0.460 66.877 69.033 1.00 36.24 ? O HOH 616 A 1 HETATM 4127 O O HOH . . . C 3 2.101 41.668 61.980 1.00 40.25 ? O HOH 617 A 1 HETATM 4128 O O HOH . . . C 3 10.934 56.303 68.662 1.00 12.08 ? O HOH 618 A 1 HETATM 4129 O O HOH . . . C 3 2.682 81.870 62.939 1.00 32.61 ? O HOH 619 A 1 HETATM 4130 O O HOH . . . C 3 3.300 53.939 63.596 1.00 18.53 ? O HOH 620 A 1 HETATM 4131 O O HOH . . . C 3 10.421 48.537 38.102 1.00 64.57 ? O HOH 621 A 1 HETATM 4132 O O HOH . . . C 3 18.266 72.459 85.879 1.00 58.97 ? O HOH 622 A 1 HETATM 4133 O O HOH . . . C 3 -1.187 96.318 44.308 1.00 54.71 ? O HOH 623 A 1 HETATM 4134 O O HOH . . . C 3 10.416 69.328 59.826 1.00 5.83 ? O HOH 624 A 1 HETATM 4135 O O HOH . . . C 3 -12.114 68.571 37.502 1.00 32.99 ? O HOH 625 A 1 HETATM 4136 O O HOH . . . C 3 -6.304 61.451 71.954 1.00 42.24 ? O HOH 626 A 1 HETATM 4137 O O HOH . . . C 3 -6.447 50.296 61.416 1.00 10.24 ? O HOH 627 A 1 HETATM 4138 O O HOH . . . C 3 2.152 63.062 72.710 1.00 61.59 ? O HOH 628 A 1 HETATM 4139 O O HOH . . . C 3 31.963 66.709 56.534 1.00 16.65 ? O HOH 629 A 1 HETATM 4140 O O HOH . . . C 3 9.379 58.011 85.633 1.00 44.47 ? O HOH 630 A 1 HETATM 4141 O O HOH . . . C 3 -7.920 58.968 44.298 1.00 42.11 ? O HOH 631 A 1 HETATM 4142 O O HOH . . . C 3 9.288 57.159 35.791 1.00 36.44 ? O HOH 632 A 1 HETATM 4143 O O HOH . . . C 3 -3.902 51.644 60.543 1.00 9.44 ? O HOH 633 A 1 HETATM 4144 O O HOH . . . C 3 -0.179 69.329 64.529 1.00 24.06 ? O HOH 634 A 1 HETATM 4145 O O HOH . . . C 3 12.302 66.886 33.785 1.00 33.25 ? O HOH 635 A 1 HETATM 4146 O O HOH . . . C 3 -0.829 58.797 69.112 1.00 22.6 ? O HOH 636 A 1 HETATM 4147 O O HOH . . . C 3 5.229 58.019 35.824 1.00 20.86 ? O HOH 637 A 1 HETATM 4148 O O HOH . . . C 3 6.341 81.499 64.810 1.00 23.9 ? O HOH 638 A 1 HETATM 4149 O O HOH . . . C 3 -12.258 64.448 59.540 1.00 42.34 ? O HOH 639 A 1 HETATM 4150 O O HOH . . . C 3 7.609 52.533 56.827 1.00 30.17 ? O HOH 640 A 1 HETATM 4151 O O HOH . . . C 3 24.358 57.909 56.015 1.00 36.95 ? O HOH 641 A 1 HETATM 4152 O O HOH . . . C 3 5.862 63.777 80.088 1.00 61.65 ? O HOH 642 A 1 HETATM 4153 O O HOH . . . C 3 0.529 71.248 68.951 1.00 20.34 ? O HOH 643 A 1 HETATM 4154 O O HOH . . . C 3 11.370 63.907 35.699 1.00 19.83 ? O HOH 644 A 1 HETATM 4155 O O HOH . . . C 3 2.328 91.164 54.939 1.00 13.04 ? O HOH 645 A 1 HETATM 4156 O O HOH . . . C 3 -15.401 67.703 52.231 1.00 24.77 ? O HOH 646 A 1 HETATM 4157 O O HOH . . . C 3 -2.176 79.106 62.623 1.00 32.03 ? O HOH 647 A 1 HETATM 4158 O O HOH . . . C 3 25.329 55.453 53.425 1.00 40.01 ? O HOH 648 A 1 HETATM 4159 O O HOH . . . C 3 25.021 64.798 35.997 1.00 30.72 ? O HOH 649 A 1 HETATM 4160 O O HOH . . . C 3 13.669 47.295 59.660 1.00 45.32 ? O HOH 650 A 1 HETATM 4161 O O HOH . . . C 3 -13.244 50.312 44.199 1.00 54.67 ? O HOH 651 A 1 HETATM 4162 O O HOH . . . C 3 3.242 83.352 32.284 1.00 34.21 ? O HOH 652 A 1 HETATM 4163 O O HOH . . . C 3 -5.381 58.887 37.832 1.00 40.03 ? O HOH 653 A 1 HETATM 4164 O O HOH . . . C 3 12.644 49.806 33.065 1.00 51.32 ? O HOH 654 A 1 HETATM 4165 O O HOH . . . C 3 7.810 76.268 61.395 1.00 50.53 ? O HOH 655 A 1 HETATM 4166 O O HOH . . . C 3 -0.969 59.532 33.421 1.00 25.89 ? O HOH 656 A 1 HETATM 4167 O O HOH . . . C 3 -14.849 67.281 39.525 1.00 42.11 ? O HOH 657 A 1 HETATM 4168 O O HOH . . . C 3 -18.694 86.088 50.675 1.00 47.8 ? O HOH 658 A 1 HETATM 4169 O O HOH . . . C 3 -15.520 83.163 31.580 1.00 47.06 ? O HOH 659 A 1 HETATM 4170 O O HOH . . . C 3 21.328 50.999 53.078 1.00 17.17 ? O HOH 660 A 1 HETATM 4171 O O HOH . . . C 3 18.419 92.769 62.731 1.00 36.34 ? O HOH 661 A 1 HETATM 4172 O O HOH . . . C 3 29.951 58.597 85.155 1.00 72.74 ? O HOH 662 A 1 HETATM 4173 O O HOH . . . C 3 20.915 62.497 36.857 1.00 27.46 ? O HOH 663 A 1 HETATM 4174 O O HOH . . . C 3 23.889 59.314 35.821 1.00 40.76 ? O HOH 664 A 1 HETATM 4175 O O HOH . . . C 3 -0.387 90.815 55.611 1.00 41.4 ? O HOH 665 A 1 HETATM 4176 O O HOH . . . C 3 4.850 58.304 76.420 1.00 53.69 ? O HOH 666 A 1 HETATM 4177 O O HOH . . . C 3 19.660 62.741 32.748 1.00 83.14 ? O HOH 667 A 1 HETATM 4178 O O HOH . . . C 3 -19.347 84.392 54.165 1.00 37.79 ? O HOH 668 A 1 HETATM 4179 O O HOH . . . C 3 11.705 50.605 81.909 1.00 43.68 ? O HOH 669 A 1 HETATM 4180 O O HOH . . . C 3 13.043 77.224 85.640 1.00 50.32 ? O HOH 670 A 1 HETATM 4181 O O HOH . . . C 3 32.987 69.879 57.554 1.00 28.33 ? O HOH 671 A 1 HETATM 4182 O O HOH . . . C 3 22.971 53.558 52.370 1.00 84.49 ? O HOH 672 A 1 HETATM 4183 O O HOH . . . C 3 15.230 62.617 89.723 1.00 55.09 ? O HOH 673 A 1 HETATM 4184 O O HOH . . . C 3 8.378 94.303 47.727 1.00 56.64 ? O HOH 674 A 1 HETATM 4185 O O HOH . . . C 3 -21.202 67.831 58.722 1.00 68.4 ? O HOH 675 A 1 HETATM 4186 O O HOH . . . C 3 -11.439 84.351 57.579 1.00 46.3 ? O HOH 676 A 1 HETATM 4187 O O HOH . . . C 3 16.299 59.930 32.317 1.00 40.67 ? O HOH 677 A 1 HETATM 4188 O O HOH . . . C 3 3.879 46.681 60.148 1.00 67.54 ? O HOH 678 A 1 HETATM 4189 O O HOH . . . C 3 17.253 64.097 87.165 1.00 52.19 ? O HOH 679 A 1 HETATM 4190 O O HOH . . . C 3 19.551 31.826 68.006 1.00 39.5 ? O HOH 680 A 1 HETATM 4191 O O HOH . . . C 3 23.095 67.354 48.330 1.00 12.96 ? O HOH 681 A 1 HETATM 4192 O O HOH . . . C 3 -13.326 47.816 47.354 1.00 46.29 ? O HOH 682 A 1 # loop_ _pdbx_poly_seq_scheme.asym_id _pdbx_poly_seq_scheme.entity_id _pdbx_poly_seq_scheme.seq_id _pdbx_poly_seq_scheme.mon_id _pdbx_poly_seq_scheme.ndb_seq_num _pdbx_poly_seq_scheme.pdb_seq_num _pdbx_poly_seq_scheme.auth_seq_num _pdbx_poly_seq_scheme.pdb_mon_id _pdbx_poly_seq_scheme.auth_mon_id _pdbx_poly_seq_scheme.pdb_strand_id _pdbx_poly_seq_scheme.pdb_ins_code _pdbx_poly_seq_scheme.hetero A 1 1 ASP 1 1 . . . A . n A 1 2 ASP 2 2 . . . A . n A 1 3 HIS 3 3 . . . A . n A 1 4 SER 4 4 4 SER SER A . n A 1 5 GLU 5 5 5 GLU GLU A . n A 1 6 LEU 6 6 6 LEU LEU A . n A 1 7 LEU 7 7 7 LEU LEU A . n A 1 8 VAL 8 8 8 VAL VAL A . n A 1 9 ASN 9 9 9 ASN ASN A . n A 1 10 THR 10 10 10 THR THR A . n A 1 11 LYS 11 11 11 LYS LYS A . n A 1 12 SER 12 12 12 SER SER A . n A 1 13 GLY 13 13 13 GLY GLY A . n A 1 14 LYS 14 14 14 LYS LYS A . n A 1 15 VAL 15 15 15 VAL VAL A . n A 1 16 MET 16 16 16 MET MET A . n A 1 17 GLY 17 17 17 GLY GLY A . n A 1 18 THR 18 18 18 THR THR A . n A 1 19 ARG 19 19 19 ARG ARG A . n A 1 20 VAL 20 20 20 VAL VAL A . n A 1 21 PRO 21 21 21 PRO PRO A . n A 1 22 VAL 22 22 22 VAL VAL A . n A 1 23 LEU 23 23 23 LEU LEU A . n A 1 24 SER 24 24 24 SER SER A . n A 1 25 SER 25 25 25 SER SER A . n A 1 26 HIS 26 26 26 HIS HIS A . n A 1 27 ILE 27 27 27 ILE ILE A . n A 1 28 SER 28 28 28 SER SER A . n A 1 29 ALA 29 29 29 ALA ALA A . n A 1 30 PHE 30 30 30 PHE PHE A . n A 1 31 LEU 31 31 31 LEU LEU A . n A 1 32 GLY 32 32 32 GLY GLY A . n A 1 33 ILE 33 33 33 ILE ILE A . n A 1 34 PRO 34 34 34 PRO PRO A . n A 1 35 PHE 35 35 35 PHE PHE A . n A 1 36 ALA 36 36 36 ALA ALA A . n A 1 37 GLU 37 37 37 GLU GLU A . n A 1 38 PRO 38 38 38 PRO PRO A . n A 1 39 PRO 39 39 39 PRO PRO A . n A 1 40 VAL 40 40 40 VAL VAL A . n A 1 41 GLY 41 41 41 GLY GLY A . n A 1 42 ASN 42 42 42 ASN ASN A . n A 1 43 MET 43 43 43 MET MET A . n A 1 44 ARG 44 44 44 ARG ARG A . n A 1 45 PHE 45 45 45 PHE PHE A . n A 1 46 ARG 46 46 46 ARG ARG A . n A 1 47 ARG 47 47 47 ARG ARG A . n A 1 48 PRO 48 48 48 PRO PRO A . n A 1 49 GLU 49 49 49 GLU GLU A . n A 1 50 PRO 50 50 50 PRO PRO A . n A 1 51 LYS 51 51 51 LYS LYS A . n A 1 52 LYS 52 52 52 LYS LYS A . n A 1 53 PRO 53 53 53 PRO PRO A . n A 1 54 TRP 54 54 54 TRP TRP A . n A 1 55 SER 55 55 55 SER SER A . n A 1 56 GLY 56 56 56 GLY GLY A . n A 1 57 VAL 57 57 57 VAL VAL A . n A 1 58 TRP 58 58 58 TRP TRP A . n A 1 59 ASN 59 59 59 ASN ASN A . n A 1 60 ALA 60 60 60 ALA ALA A . n A 1 61 SER 61 61 61 SER SER A . n A 1 62 THR 62 62 62 THR THR A . n A 1 63 TYR 63 63 63 TYR TYR A . n A 1 64 PRO 64 64 64 PRO PRO A . n A 1 65 ASN 65 65 65 ASN ASN A . n A 1 66 ASN 66 66 66 ASN ASN A . n A 1 67 CYS 67 67 67 CYS CYS A . n A 1 68 GLN 68 68 68 GLN GLN A . n A 1 69 GLN 69 69 69 GLN GLN A . n A 1 70 TYR 70 70 70 TYR TYR A . n A 1 71 VAL 71 71 71 VAL VAL A . n A 1 72 ASP 72 72 72 ASP ASP A . n A 1 73 GLU 73 73 73 GLU GLU A . n A 1 74 GLN 74 74 74 GLN GLN A . n A 1 75 PHE 75 75 75 PHE PHE A . n A 1 76 PRO 76 76 76 PRO PRO A . n A 1 77 GLY 77 77 77 GLY GLY A . n A 1 78 PHE 78 78 78 PHE PHE A . n A 1 79 SER 79 79 79 SER SER A . n A 1 80 GLY 80 80 80 GLY GLY A . n A 1 81 SER 81 81 81 SER SER A . n A 1 82 GLU 82 82 82 GLU GLU A . n A 1 83 MET 83 83 83 MET MET A . n A 1 84 TRP 84 84 84 TRP TRP A . n A 1 85 ASN 85 85 85 ASN ASN A . n A 1 86 PRO 86 86 86 PRO PRO A . n A 1 87 ASN 87 87 87 ASN ASN A . n A 1 88 ARG 88 88 88 ARG ARG A . n A 1 89 GLU 89 89 89 GLU GLU A . n A 1 90 MET 90 90 90 MET MET A . n A 1 91 SER 91 91 91 SER SER A . n A 1 92 GLU 92 92 92 GLU GLU A . n A 1 93 ASP 93 93 93 ASP ASP A . n A 1 94 CYS 94 94 94 CYS CYS A . n A 1 95 LEU 95 95 95 LEU LEU A . n A 1 96 TYR 96 96 96 TYR TYR A . n A 1 97 LEU 97 97 97 LEU LEU A . n A 1 98 ASN 98 98 98 ASN ASN A . n A 1 99 ILE 99 99 99 ILE ILE A . n A 1 100 TRP 100 100 100 TRP TRP A . n A 1 101 VAL 101 101 101 VAL VAL A . n A 1 102 PRO 102 102 102 PRO PRO A . n A 1 103 SER 103 103 103 SER SER A . n A 1 104 PRO 104 104 104 PRO PRO A . n A 1 105 ARG 105 105 105 ARG ARG A . n A 1 106 PRO 106 106 106 PRO PRO A . n A 1 107 LYS 107 107 107 LYS LYS A . n A 1 108 SER 108 108 108 SER SER A . n A 1 109 THR 109 109 109 THR THR A . n A 1 110 THR 110 110 110 THR THR A . n A 1 111 VAL 111 111 111 VAL VAL A . n A 1 112 MET 112 112 112 MET MET A . n A 1 113 VAL 113 113 113 VAL VAL A . n A 1 114 TRP 114 114 114 TRP TRP A . n A 1 115 ILE 115 115 115 ILE ILE A . n A 1 116 TYR 116 116 116 TYR TYR A . n A 1 117 GLY 117 117 117 GLY GLY A . n A 1 118 GLY 118 118 118 GLY GLY A . n A 1 119 GLY 119 119 119 GLY GLY A . n A 1 120 PHE 120 120 120 PHE PHE A . n A 1 121 TYR 121 121 121 TYR TYR A . n A 1 122 SER 122 122 122 SER SER A . n A 1 123 GLY 123 123 123 GLY GLY A . n A 1 124 SER 124 124 124 SER SER A . n A 1 125 SER 125 125 125 SER SER A . n A 1 126 THR 126 126 126 THR THR A . n A 1 127 LEU 127 127 127 LEU LEU A . n A 1 128 ASP 128 128 128 ASP ASP A . n A 1 129 VAL 129 129 129 VAL VAL A . n A 1 130 TYR 130 130 130 TYR TYR A . n A 1 131 ASN 131 131 131 ASN ASN A . n A 1 132 GLY 132 132 132 GLY GLY A . n A 1 133 LYS 133 133 133 LYS LYS A . n A 1 134 TYR 134 134 134 TYR TYR A . n A 1 135 LEU 135 135 135 LEU LEU A . n A 1 136 ALA 136 136 136 ALA ALA A . n A 1 137 TYR 137 137 137 TYR TYR A . n A 1 138 THR 138 138 138 THR THR A . n A 1 139 GLU 139 139 139 GLU GLU A . n A 1 140 GLU 140 140 140 GLU GLU A . n A 1 141 VAL 141 141 141 VAL VAL A . n A 1 142 VAL 142 142 142 VAL VAL A . n A 1 143 LEU 143 143 143 LEU LEU A . n A 1 144 VAL 144 144 144 VAL VAL A . n A 1 145 SER 145 145 145 SER SER A . n A 1 146 LEU 146 146 146 LEU LEU A . n A 1 147 SER 147 147 147 SER SER A . n A 1 148 TYR 148 148 148 TYR TYR A . n A 1 149 ARG 149 149 149 ARG ARG A . n A 1 150 VAL 150 150 150 VAL VAL A . n A 1 151 GLY 151 151 151 GLY GLY A . n A 1 152 ALA 152 152 152 ALA ALA A . n A 1 153 PHE 153 153 153 PHE PHE A . n A 1 154 GLY 154 154 154 GLY GLY A . n A 1 155 PHE 155 155 155 PHE PHE A . n A 1 156 LEU 156 156 156 LEU LEU A . n A 1 157 ALA 157 157 157 ALA ALA A . n A 1 158 LEU 158 158 158 LEU LEU A . n A 1 159 HIS 159 159 159 HIS HIS A . n A 1 160 GLY 160 160 160 GLY GLY A . n A 1 161 SER 161 161 161 SER SER A . n A 1 162 GLN 162 162 162 GLN GLN A . n A 1 163 GLU 163 163 163 GLU GLU A . n A 1 164 ALA 164 164 164 ALA ALA A . n A 1 165 PRO 165 165 165 PRO PRO A . n A 1 166 GLY 166 166 166 GLY GLY A . n A 1 167 ASN 167 167 167 ASN ASN A . n A 1 168 VAL 168 168 168 VAL VAL A . n A 1 169 GLY 169 169 169 GLY GLY A . n A 1 170 LEU 170 170 170 LEU LEU A . n A 1 171 LEU 171 171 171 LEU LEU A . n A 1 172 ASP 172 172 172 ASP ASP A . n A 1 173 GLN 173 173 173 GLN GLN A . n A 1 174 ARG 174 174 174 ARG ARG A . n A 1 175 MET 175 175 175 MET MET A . n A 1 176 ALA 176 176 176 ALA ALA A . n A 1 177 LEU 177 177 177 LEU LEU A . n A 1 178 GLN 178 178 178 GLN GLN A . n A 1 179 TRP 179 179 179 TRP TRP A . n A 1 180 VAL 180 180 180 VAL VAL A . n A 1 181 HIS 181 181 181 HIS HIS A . n A 1 182 ASP 182 182 182 ASP ASP A . n A 1 183 ASN 183 183 183 ASN ASN A . n A 1 184 ILE 184 184 184 ILE ILE A . n A 1 185 GLN 185 185 185 GLN GLN A . n A 1 186 PHE 186 186 186 PHE PHE A . n A 1 187 PHE 187 187 187 PHE PHE A . n A 1 188 GLY 188 188 188 GLY GLY A . n A 1 189 GLY 189 189 189 GLY GLY A . n A 1 190 ASP 190 190 190 ASP ASP A . n A 1 191 PRO 191 191 191 PRO PRO A . n A 1 192 LYS 192 192 192 LYS LYS A . n A 1 193 THR 193 193 193 THR THR A . n A 1 194 VAL 194 194 194 VAL VAL A . n A 1 195 THR 195 195 195 THR THR A . n A 1 196 ILE 196 196 196 ILE ILE A . n A 1 197 PHE 197 197 197 PHE PHE A . n A 1 198 GLY 198 198 198 GLY GLY A . n A 1 199 GLU 199 199 199 GLU GLU A . n A 1 200 SER 200 200 200 SER SER A . n A 1 201 ALA 201 201 201 ALA ALA A . n A 1 202 GLY 202 202 202 GLY GLY A . n A 1 203 GLY 203 203 203 GLY GLY A . n A 1 204 ALA 204 204 204 ALA ALA A . n A 1 205 SER 205 205 205 SER SER A . n A 1 206 VAL 206 206 206 VAL VAL A . n A 1 207 GLY 207 207 207 GLY GLY A . n A 1 208 MET 208 208 208 MET MET A . n A 1 209 HIS 209 209 209 HIS HIS A . n A 1 210 ILE 210 210 210 ILE ILE A . n A 1 211 LEU 211 211 211 LEU LEU A . n A 1 212 SER 212 212 212 SER SER A . n A 1 213 PRO 213 213 213 PRO PRO A . n A 1 214 GLY 214 214 214 GLY GLY A . n A 1 215 SER 215 215 215 SER SER A . n A 1 216 ARG 216 216 216 ARG ARG A . n A 1 217 ASP 217 217 217 ASP ASP A . n A 1 218 LEU 218 218 218 LEU LEU A . n A 1 219 PHE 219 219 219 PHE PHE A . n A 1 220 ARG 220 220 220 ARG ARG A . n A 1 221 ARG 221 221 221 ARG ARG A . n A 1 222 ALA 222 222 222 ALA ALA A . n A 1 223 ILE 223 223 223 ILE ILE A . n A 1 224 LEU 224 224 224 LEU LEU A . n A 1 225 GLN 225 225 225 GLN GLN A . n A 1 226 SER 226 226 226 SER SER A . n A 1 227 GLY 227 227 227 GLY GLY A . n A 1 228 SER 228 228 228 SER SER A . n A 1 229 PRO 229 229 229 PRO PRO A . n A 1 230 ASN 230 230 230 ASN ASN A . n A 1 231 CYS 231 231 231 CYS CYS A . n A 1 232 PRO 232 232 232 PRO PRO A . n A 1 233 TRP 233 233 233 TRP TRP A . n A 1 234 ALA 234 234 234 ALA ALA A . n A 1 235 SER 235 235 235 SER SER A . n A 1 236 VAL 236 236 236 VAL VAL A . n A 1 237 SER 237 237 237 SER SER A . n A 1 238 VAL 238 238 238 VAL VAL A . n A 1 239 ALA 239 239 239 ALA ALA A . n A 1 240 GLU 240 240 240 GLU GLU A . n A 1 241 GLY 241 241 241 GLY GLY A . n A 1 242 ARG 242 242 242 ARG ARG A . n A 1 243 ARG 243 243 243 ARG ARG A . n A 1 244 ARG 244 244 244 ARG ARG A . n A 1 245 ALA 245 245 245 ALA ALA A . n A 1 246 VAL 246 246 246 VAL VAL A . n A 1 247 GLU 247 247 247 GLU GLU A . n A 1 248 LEU 248 248 248 LEU LEU A . n A 1 249 GLY 249 249 249 GLY GLY A . n A 1 250 ARG 250 250 250 ARG ARG A . n A 1 251 ASN 251 251 251 ASN ASN A . n A 1 252 LEU 252 252 252 LEU LEU A . n A 1 253 ASN 253 253 253 ASN ASN A . n A 1 254 CYS 254 254 254 CYS CYS A . n A 1 255 ASN 255 255 255 ASN ASN A . n A 1 256 LEU 256 256 256 LEU LEU A . n A 1 257 ASN 257 257 257 ASN ASN A . n A 1 258 SER 258 258 258 SER SER A . n A 1 259 ASP 259 259 259 ASP ASP A . n A 1 260 GLU 260 260 260 GLU GLU A . n A 1 261 GLU 261 261 261 GLU GLU A . n A 1 262 LEU 262 262 262 LEU LEU A . n A 1 263 ILE 263 263 263 ILE ILE A . n A 1 264 HIS 264 264 264 HIS HIS A . n A 1 265 CYS 265 265 265 CYS CYS A . n A 1 266 LEU 266 266 266 LEU LEU A . n A 1 267 ARG 267 267 267 ARG ARG A . n A 1 268 GLU 268 268 268 GLU GLU A . n A 1 269 LYS 269 269 269 LYS LYS A . n A 1 270 LYS 270 270 270 LYS LYS A . n A 1 271 PRO 271 271 271 PRO PRO A . n A 1 272 GLN 272 272 272 GLN GLN A . n A 1 273 GLU 273 273 273 GLU GLU A . n A 1 274 LEU 274 274 274 LEU LEU A . n A 1 275 ILE 275 275 275 ILE ILE A . n A 1 276 ASP 276 276 276 ASP ASP A . n A 1 277 VAL 277 277 277 VAL VAL A . n A 1 278 GLU 278 278 278 GLU GLU A . n A 1 279 TRP 279 279 279 TRP TRP A . n A 1 280 ASN 280 280 280 ASN ASN A . n A 1 281 VAL 281 281 281 VAL VAL A . n A 1 282 LEU 282 282 282 LEU LEU A . n A 1 283 PRO 283 283 283 PRO PRO A . n A 1 284 PHE 284 284 284 PHE PHE A . n A 1 285 ASP 285 285 285 ASP ASP A . n A 1 286 SER 286 286 286 SER SER A . n A 1 287 ILE 287 287 287 ILE ILE A . n A 1 288 PHE 288 288 288 PHE PHE A . n A 1 289 ARG 289 289 289 ARG ARG A . n A 1 290 PHE 290 290 290 PHE PHE A . n A 1 291 SER 291 291 291 SER SER A . n A 1 292 PHE 292 292 292 PHE PHE A . n A 1 293 VAL 293 293 293 VAL VAL A . n A 1 294 PRO 294 294 294 PRO PRO A . n A 1 295 VAL 295 295 295 VAL VAL A . n A 1 296 ILE 296 296 296 ILE ILE A . n A 1 297 ASP 297 297 297 ASP ASP A . n A 1 298 GLY 298 298 298 GLY GLY A . n A 1 299 GLU 299 299 299 GLU GLU A . n A 1 300 PHE 300 300 300 PHE PHE A . n A 1 301 PHE 301 301 301 PHE PHE A . n A 1 302 PRO 302 302 302 PRO PRO A . n A 1 303 THR 303 303 303 THR THR A . n A 1 304 SER 304 304 304 SER SER A . n A 1 305 LEU 305 305 305 LEU LEU A . n A 1 306 GLU 306 306 306 GLU GLU A . n A 1 307 SER 307 307 307 SER SER A . n A 1 308 MET 308 308 308 MET MET A . n A 1 309 LEU 309 309 309 LEU LEU A . n A 1 310 ASN 310 310 310 ASN ASN A . n A 1 311 SER 311 311 311 SER SER A . n A 1 312 GLY 312 312 312 GLY GLY A . n A 1 313 ASN 313 313 313 ASN ASN A . n A 1 314 PHE 314 314 314 PHE PHE A . n A 1 315 LYS 315 315 315 LYS LYS A . n A 1 316 LYS 316 316 316 LYS LYS A . n A 1 317 THR 317 317 317 THR THR A . n A 1 318 GLN 318 318 318 GLN GLN A . n A 1 319 ILE 319 319 319 ILE ILE A . n A 1 320 LEU 320 320 320 LEU LEU A . n A 1 321 LEU 321 321 321 LEU LEU A . n A 1 322 GLY 322 322 322 GLY GLY A . n A 1 323 VAL 323 323 323 VAL VAL A . n A 1 324 ASN 324 324 324 ASN ASN A . n A 1 325 LYS 325 325 325 LYS LYS A . n A 1 326 ASP 326 326 326 ASP ASP A . n A 1 327 GLU 327 327 327 GLU GLU A . n A 1 328 GLY 328 328 328 GLY GLY A . n A 1 329 SER 329 329 329 SER SER A . n A 1 330 PHE 330 330 330 PHE PHE A . n A 1 331 PHE 331 331 331 PHE PHE A . n A 1 332 LEU 332 332 332 LEU LEU A . n A 1 333 LEU 333 333 333 LEU LEU A . n A 1 334 TYR 334 334 334 TYR TYR A . n A 1 335 GLY 335 335 335 GLY GLY A . n A 1 336 ALA 336 336 336 ALA ALA A . n A 1 337 PRO 337 337 337 PRO PRO A . n A 1 338 GLY 338 338 338 GLY GLY A . n A 1 339 PHE 339 339 339 PHE PHE A . n A 1 340 SER 340 340 340 SER SER A . n A 1 341 LYS 341 341 341 LYS LYS A . n A 1 342 ASP 342 342 342 ASP ASP A . n A 1 343 SER 343 343 343 SER SER A . n A 1 344 GLU 344 344 344 GLU GLU A . n A 1 345 SER 345 345 345 SER SER A . n A 1 346 LYS 346 346 346 LYS LYS A . n A 1 347 ILE 347 347 347 ILE ILE A . n A 1 348 SER 348 348 348 SER SER A . n A 1 349 ARG 349 349 349 ARG ARG A . n A 1 350 GLU 350 350 350 GLU GLU A . n A 1 351 ASP 351 351 351 ASP ASP A . n A 1 352 PHE 352 352 352 PHE PHE A . n A 1 353 MET 353 353 353 MET MET A . n A 1 354 SER 354 354 354 SER SER A . n A 1 355 GLY 355 355 355 GLY GLY A . n A 1 356 VAL 356 356 356 VAL VAL A . n A 1 357 LYS 357 357 357 LYS LYS A . n A 1 358 LEU 358 358 358 LEU LEU A . n A 1 359 SER 359 359 359 SER SER A . n A 1 360 VAL 360 360 360 VAL VAL A . n A 1 361 PRO 361 361 361 PRO PRO A . n A 1 362 HIS 362 362 362 HIS HIS A . n A 1 363 ALA 363 363 363 ALA ALA A . n A 1 364 ASN 364 364 364 ASN ASN A . n A 1 365 ASP 365 365 365 ASP ASP A . n A 1 366 LEU 366 366 366 LEU LEU A . n A 1 367 GLY 367 367 367 GLY GLY A . n A 1 368 LEU 368 368 368 LEU LEU A . n A 1 369 ASP 369 369 369 ASP ASP A . n A 1 370 ALA 370 370 370 ALA ALA A . n A 1 371 VAL 371 371 371 VAL VAL A . n A 1 372 THR 372 372 372 THR THR A . n A 1 373 LEU 373 373 373 LEU LEU A . n A 1 374 GLN 374 374 374 GLN GLN A . n A 1 375 TYR 375 375 375 TYR TYR A . n A 1 376 THR 376 376 376 THR THR A . n A 1 377 ASP 377 377 377 ASP ASP A . n A 1 378 TRP 378 378 378 TRP TRP A . n A 1 379 MET 379 379 379 MET MET A . n A 1 380 ASP 380 380 380 ASP ASP A . n A 1 381 ASP 381 381 381 ASP ASP A . n A 1 382 ASN 382 382 382 ASN ASN A . n A 1 383 ASN 383 383 383 ASN ASN A . n A 1 384 GLY 384 384 384 GLY GLY A . n A 1 385 ILE 385 385 385 ILE ILE A . n A 1 386 LYS 386 386 386 LYS LYS A . n A 1 387 ASN 387 387 387 ASN ASN A . n A 1 388 ARG 388 388 388 ARG ARG A . n A 1 389 ASP 389 389 389 ASP ASP A . n A 1 390 GLY 390 390 390 GLY GLY A . n A 1 391 LEU 391 391 391 LEU LEU A . n A 1 392 ASP 392 392 392 ASP ASP A . n A 1 393 ASP 393 393 393 ASP ASP A . n A 1 394 ILE 394 394 394 ILE ILE A . n A 1 395 VAL 395 395 395 VAL VAL A . n A 1 396 GLY 396 396 396 GLY GLY A . n A 1 397 ASP 397 397 397 ASP ASP A . n A 1 398 HIS 398 398 398 HIS HIS A . n A 1 399 ASN 399 399 399 ASN ASN A . n A 1 400 VAL 400 400 400 VAL VAL A . n A 1 401 ILE 401 401 401 ILE ILE A . n A 1 402 CYS 402 402 402 CYS CYS A . n A 1 403 PRO 403 403 403 PRO PRO A . n A 1 404 LEU 404 404 404 LEU LEU A . n A 1 405 MET 405 405 405 MET MET A . n A 1 406 HIS 406 406 406 HIS HIS A . n A 1 407 PHE 407 407 407 PHE PHE A . n A 1 408 VAL 408 408 408 VAL VAL A . n A 1 409 ASN 409 409 409 ASN ASN A . n A 1 410 LYS 410 410 410 LYS LYS A . n A 1 411 TYR 411 411 411 TYR TYR A . n A 1 412 THR 412 412 412 THR THR A . n A 1 413 LYS 413 413 413 LYS LYS A . n A 1 414 PHE 414 414 414 PHE PHE A . n A 1 415 GLY 415 415 415 GLY GLY A . n A 1 416 ASN 416 416 416 ASN ASN A . n A 1 417 GLY 417 417 417 GLY GLY A . n A 1 418 THR 418 418 418 THR THR A . n A 1 419 TYR 419 419 419 TYR TYR A . n A 1 420 LEU 420 420 420 LEU LEU A . n A 1 421 TYR 421 421 421 TYR TYR A . n A 1 422 PHE 422 422 422 PHE PHE A . n A 1 423 PHE 423 423 423 PHE PHE A . n A 1 424 ASN 424 424 424 ASN ASN A . n A 1 425 HIS 425 425 425 HIS HIS A . n A 1 426 ARG 426 426 426 ARG ARG A . n A 1 427 ALA 427 427 427 ALA ALA A . n A 1 428 SER 428 428 428 SER SER A . n A 1 429 ASN 429 429 429 ASN ASN A . n A 1 430 LEU 430 430 430 LEU LEU A . n A 1 431 VAL 431 431 431 VAL VAL A . n A 1 432 TRP 432 432 432 TRP TRP A . n A 1 433 PRO 433 433 433 PRO PRO A . n A 1 434 GLU 434 434 434 GLU GLU A . n A 1 435 TRP 435 435 435 TRP TRP A . n A 1 436 MET 436 436 436 MET MET A . n A 1 437 GLY 437 437 437 GLY GLY A . n A 1 438 VAL 438 438 438 VAL VAL A . n A 1 439 ILE 439 439 439 ILE ILE A . n A 1 440 HIS 440 440 440 HIS HIS A . n A 1 441 GLY 441 441 441 GLY GLY A . n A 1 442 TYR 442 442 442 TYR TYR A . n A 1 443 GLU 443 443 443 GLU GLU A . n A 1 444 ILE 444 444 444 ILE ILE A . n A 1 445 GLU 445 445 445 GLU GLU A . n A 1 446 PHE 446 446 446 PHE PHE A . n A 1 447 VAL 447 447 447 VAL VAL A . n A 1 448 PHE 448 448 448 PHE PHE A . n A 1 449 GLY 449 449 449 GLY GLY A . n A 1 450 LEU 450 450 450 LEU LEU A . n A 1 451 PRO 451 451 451 PRO PRO A . n A 1 452 LEU 452 452 452 LEU LEU A . n A 1 453 VAL 453 453 453 VAL VAL A . n A 1 454 LYS 454 454 454 LYS LYS A . n A 1 455 GLU 455 455 455 GLU GLU A . n A 1 456 LEU 456 456 456 LEU LEU A . n A 1 457 ASN 457 457 457 ASN ASN A . n A 1 458 TYR 458 458 458 TYR TYR A . n A 1 459 THR 459 459 459 THR THR A . n A 1 460 ALA 460 460 460 ALA ALA A . n A 1 461 GLU 461 461 461 GLU GLU A . n A 1 462 GLU 462 462 462 GLU GLU A . n A 1 463 GLU 463 463 463 GLU GLU A . n A 1 464 ALA 464 464 464 ALA ALA A . n A 1 465 LEU 465 465 465 LEU LEU A . n A 1 466 SER 466 466 466 SER SER A . n A 1 467 ARG 467 467 467 ARG ARG A . n A 1 468 ARG 468 468 468 ARG ARG A . n A 1 469 ILE 469 469 469 ILE ILE A . n A 1 470 MET 470 470 470 MET MET A . n A 1 471 HIS 471 471 471 HIS HIS A . n A 1 472 TYR 472 472 472 TYR TYR A . n A 1 473 TRP 473 473 473 TRP TRP A . n A 1 474 ALA 474 474 474 ALA ALA A . n A 1 475 THR 475 475 475 THR THR A . n A 1 476 PHE 476 476 476 PHE PHE A . n A 1 477 ALA 477 477 477 ALA ALA A . n A 1 478 LYS 478 478 478 LYS LYS A . n A 1 479 THR 479 479 479 THR THR A . n A 1 480 GLY 480 480 480 GLY GLY A . n A 1 481 ASN 481 481 481 ASN ASN A . n A 1 482 PRO 482 482 482 PRO PRO A . n A 1 483 ASN 483 483 483 ASN ASN A . n A 1 484 GLU 484 484 484 GLU GLU A . n A 1 485 PRO 485 485 485 PRO PRO A . n A 1 486 HIS 486 486 . . . A . n A 1 487 SER 487 487 . . . A . n A 1 488 GLN 488 488 . . . A . n A 1 489 GLU 489 489 . . . A . n A 1 490 SER 490 490 490 SER SER A . n A 1 491 LYS 491 491 491 LYS LYS A . n A 1 492 TRP 492 492 492 TRP TRP A . n A 1 493 PRO 493 493 493 PRO PRO A . n A 1 494 LEU 494 494 494 LEU LEU A . n A 1 495 PHE 495 495 495 PHE PHE A . n A 1 496 THR 496 496 496 THR THR A . n A 1 497 THR 497 497 497 THR THR A . n A 1 498 LYS 498 498 498 LYS LYS A . n A 1 499 GLU 499 499 499 GLU GLU A . n A 1 500 GLN 500 500 500 GLN GLN A . n A 1 501 LYS 501 501 501 LYS LYS A . n A 1 502 PHE 502 502 502 PHE PHE A . n A 1 503 ILE 503 503 503 ILE ILE A . n A 1 504 ASP 504 504 504 ASP ASP A . n A 1 505 LEU 505 505 505 LEU LEU A . n A 1 506 ASN 506 506 506 ASN ASN A . n A 1 507 THR 507 507 507 THR THR A . n A 1 508 GLU 508 508 508 GLU GLU A . n A 1 509 PRO 509 509 509 PRO PRO A . n A 1 510 MET 510 510 510 MET MET A . n A 1 511 LYS 511 511 511 LYS LYS A . n A 1 512 VAL 512 512 512 VAL VAL A . n A 1 513 HIS 513 513 513 HIS HIS A . n A 1 514 GLN 514 514 514 GLN GLN A . n A 1 515 ARG 515 515 515 ARG ARG A . n A 1 516 LEU 516 516 516 LEU LEU A . n A 1 517 ARG 517 517 517 ARG ARG A . n A 1 518 VAL 518 518 518 VAL VAL A . n A 1 519 GLN 519 519 519 GLN GLN A . n A 1 520 MET 520 520 520 MET MET A . n A 1 521 CYS 521 521 521 CYS CYS A . n A 1 522 VAL 522 522 522 VAL VAL A . n A 1 523 PHE 523 523 523 PHE PHE A . n A 1 524 TRP 524 524 524 TRP TRP A . n A 1 525 ASN 525 525 525 ASN ASN A . n A 1 526 GLN 526 526 526 GLN GLN A . n A 1 527 PHE 527 527 527 PHE PHE A . n A 1 528 LEU 528 528 528 LEU LEU A . n A 1 529 PRO 529 529 529 PRO PRO A . n A 1 530 LYS 530 530 530 LYS LYS A . n A 1 531 LEU 531 531 531 LEU LEU A . n A 1 532 LEU 532 532 532 LEU LEU A . n A 1 533 ASN 533 533 533 ASN ASN A . n A 1 534 ALA 534 534 534 ALA ALA A . n A 1 535 THR 535 535 535 THR THR A . n A 1 536 GLU 536 536 . . . A . n A 1 537 THR 537 537 . . . A . n # loop_ _pdbx_nonpoly_scheme.asym_id _pdbx_nonpoly_scheme.entity_id _pdbx_nonpoly_scheme.mon_id _pdbx_nonpoly_scheme.pdb_strand_id _pdbx_nonpoly_scheme.ndb_seq_num _pdbx_nonpoly_scheme.pdb_seq_num _pdbx_nonpoly_scheme.auth_seq_num _pdbx_nonpoly_scheme.pdb_mon_id _pdbx_nonpoly_scheme.auth_mon_id _pdbx_nonpoly_scheme.pdb_ins_code B 2 THA A 1 999 999 THA THA . C 3 HOH A 1 601 601 HOH HOH . C 3 HOH A 2 602 602 HOH HOH . C 3 HOH A 3 603 603 HOH HOH . C 3 HOH A 4 604 604 HOH HOH . C 3 HOH A 5 605 605 HOH HOH . C 3 HOH A 6 606 606 HOH HOH . C 3 HOH A 7 607 607 HOH HOH . C 3 HOH A 8 608 608 HOH HOH . C 3 HOH A 9 609 609 HOH HOH . C 3 HOH A 10 610 610 HOH HOH . C 3 HOH A 11 611 611 HOH HOH . C 3 HOH A 12 612 612 HOH HOH . C 3 HOH A 13 613 613 HOH HOH . C 3 HOH A 14 614 614 HOH HOH . C 3 HOH A 15 615 615 HOH HOH . C 3 HOH A 16 616 616 HOH HOH . C 3 HOH A 17 617 617 HOH HOH . C 3 HOH A 18 618 618 HOH HOH . C 3 HOH A 19 619 619 HOH HOH . C 3 HOH A 20 620 620 HOH HOH . C 3 HOH A 21 621 621 HOH HOH . C 3 HOH A 22 622 622 HOH HOH . C 3 HOH A 23 623 623 HOH HOH . C 3 HOH A 24 624 624 HOH HOH . C 3 HOH A 25 625 625 HOH HOH . C 3 HOH A 26 626 626 HOH HOH . C 3 HOH A 27 627 627 HOH HOH . C 3 HOH A 28 628 628 HOH HOH . C 3 HOH A 29 629 629 HOH HOH . C 3 HOH A 30 630 630 HOH HOH . C 3 HOH A 31 631 631 HOH HOH . C 3 HOH A 32 632 632 HOH HOH . C 3 HOH A 33 633 633 HOH HOH . C 3 HOH A 34 634 634 HOH HOH . C 3 HOH A 35 635 635 HOH HOH . C 3 HOH A 36 636 636 HOH HOH . C 3 HOH A 37 637 637 HOH HOH . C 3 HOH A 38 638 638 HOH HOH . C 3 HOH A 39 639 639 HOH HOH . C 3 HOH A 40 640 640 HOH HOH . C 3 HOH A 41 641 641 HOH HOH . C 3 HOH A 42 642 642 HOH HOH . C 3 HOH A 43 643 643 HOH HOH . C 3 HOH A 44 644 644 HOH HOH . C 3 HOH A 45 645 645 HOH HOH . C 3 HOH A 46 646 646 HOH HOH . C 3 HOH A 47 647 647 HOH HOH . C 3 HOH A 48 648 648 HOH HOH . C 3 HOH A 49 649 649 HOH HOH . C 3 HOH A 50 650 650 HOH HOH . C 3 HOH A 51 651 651 HOH HOH . C 3 HOH A 52 652 652 HOH HOH . C 3 HOH A 53 653 653 HOH HOH . C 3 HOH A 54 654 654 HOH HOH . C 3 HOH A 55 655 655 HOH HOH . C 3 HOH A 56 656 656 HOH HOH . C 3 HOH A 57 657 657 HOH HOH . C 3 HOH A 58 658 658 HOH HOH . C 3 HOH A 59 659 659 HOH HOH . C 3 HOH A 60 660 660 HOH HOH . C 3 HOH A 61 661 661 HOH HOH . C 3 HOH A 62 662 662 HOH HOH . C 3 HOH A 63 663 663 HOH HOH . C 3 HOH A 64 664 664 HOH HOH . C 3 HOH A 65 665 665 HOH HOH . C 3 HOH A 66 666 666 HOH HOH . C 3 HOH A 67 667 667 HOH HOH . C 3 HOH A 68 668 668 HOH HOH . C 3 HOH A 69 669 669 HOH HOH . C 3 HOH A 70 670 670 HOH HOH . C 3 HOH A 71 671 671 HOH HOH . C 3 HOH A 72 672 672 HOH HOH . C 3 HOH A 73 673 673 HOH HOH . C 3 HOH A 74 674 674 HOH HOH . C 3 HOH A 75 675 675 HOH HOH . C 3 HOH A 76 676 676 HOH HOH . C 3 HOH A 77 677 677 HOH HOH . C 3 HOH A 78 678 678 HOH HOH . C 3 HOH A 79 679 679 HOH HOH . C 3 HOH A 80 680 680 HOH HOH . C 3 HOH A 81 681 681 HOH HOH . C 3 HOH A 82 682 682 HOH HOH . # _pdbx_struct_assembly.method_details PISA _pdbx_struct_assembly.oligomeric_details dimeric _pdbx_struct_assembly.oligomeric_count 2 _pdbx_struct_assembly.details author_and_software_defined_assembly _pdbx_struct_assembly.id 1 # _pdbx_struct_assembly_gen.asym_id_list A,B,C _pdbx_struct_assembly_gen.assembly_id 1 _pdbx_struct_assembly_gen.oper_expression 1,2 # loop_ _pdbx_struct_assembly_prop.biol_id _pdbx_struct_assembly_prop.type _pdbx_struct_assembly_prop.value _pdbx_struct_assembly_prop.details 1 'ABSA (A^2)' 2940 . 1 MORE -12 . 1 'SSA (A^2)' 35930 . # loop_ _pdbx_struct_oper_list.id _pdbx_struct_oper_list.type _pdbx_struct_oper_list.name _pdbx_struct_oper_list.symmetry_operation _pdbx_struct_oper_list.matrix[1][1] _pdbx_struct_oper_list.matrix[1][2] _pdbx_struct_oper_list.matrix[1][3] _pdbx_struct_oper_list.matrix[2][1] _pdbx_struct_oper_list.matrix[2][2] _pdbx_struct_oper_list.matrix[2][3] _pdbx_struct_oper_list.matrix[3][1] _pdbx_struct_oper_list.matrix[3][2] _pdbx_struct_oper_list.matrix[3][3] _pdbx_struct_oper_list.vector[1] _pdbx_struct_oper_list.vector[2] _pdbx_struct_oper_list.vector[3] 1 'identity operation' 1_555 x,y,z 1 0 0 0 1 0 0 0 1 0 0 0 2 'crystal symmetry operation' 4_556 y,x,-z+1 -0.5 0.866025 0 0.866025 0.5 0 0 0 -1 0 0 138.1 # loop_ _pdbx_audit_revision_history.ordinal _pdbx_audit_revision_history.data_content_type _pdbx_audit_revision_history.major_revision _pdbx_audit_revision_history.minor_revision _pdbx_audit_revision_history.revision_date 1 'Structure model' 1 0 1994-08-31 2 'Structure model' 1 1 2008-03-03 3 'Structure model' 1 2 2011-07-13 4 'Structure model' 1 3 2016-06-29 5 'Structure model' 1 4 2021-08-25 # _pdbx_audit_revision_details.ordinal 1 _pdbx_audit_revision_details.revision_ordinal 1 _pdbx_audit_revision_details.data_content_type 'Structure model' _pdbx_audit_revision_details.provider repository _pdbx_audit_revision_details.type 'Initial release' _pdbx_audit_revision_details.description . _pdbx_audit_revision_details.details . # loop_ _pdbx_audit_revision_group.ordinal _pdbx_audit_revision_group.revision_ordinal _pdbx_audit_revision_group.data_content_type _pdbx_audit_revision_group.group 1 2 'Structure model' 'Version format compliance' 2 3 'Structure model' 'Version format compliance' 3 4 'Structure model' 'Derived calculations' 4 5 'Structure model' 'Database references' 5 5 'Structure model' 'Derived calculations' 6 5 'Structure model' Other # loop_ _pdbx_audit_revision_category.ordinal _pdbx_audit_revision_category.revision_ordinal _pdbx_audit_revision_category.data_content_type _pdbx_audit_revision_category.category 1 5 'Structure model' database_2 2 5 'Structure model' pdbx_database_status 3 5 'Structure model' struct_site # loop_ _pdbx_audit_revision_item.ordinal _pdbx_audit_revision_item.revision_ordinal _pdbx_audit_revision_item.data_content_type _pdbx_audit_revision_item.item 1 5 'Structure model' '_database_2.pdbx_DOI' 2 5 'Structure model' '_database_2.pdbx_database_accession' 3 5 'Structure model' '_pdbx_database_status.process_site' 4 5 'Structure model' '_struct_site.pdbx_auth_asym_id' 5 5 'Structure model' '_struct_site.pdbx_auth_comp_id' 6 5 'Structure model' '_struct_site.pdbx_auth_seq_id' # loop_ _software.classification _software.date _software.description _software.name _software.type _software.version _software.pdbx_ordinal 'model building' . . X-PLOR . . 1 refinement . . X-PLOR . . 2 phasing . . X-PLOR . . 3 # _pdbx_entry_details.entry_id 1ACJ _pdbx_entry_details.compound_details . _pdbx_entry_details.source_details . _pdbx_entry_details.nonpolymer_details 'RESIDUE THA 999 IS BOUND NON-COVALENTLY IN THE ACTIVE SITE.' _pdbx_entry_details.sequence_details . _pdbx_entry_details.has_ligand_of_interest . # loop_ _pdbx_validate_rmsd_bond.id _pdbx_validate_rmsd_bond.PDB_model_num _pdbx_validate_rmsd_bond.auth_atom_id_1 _pdbx_validate_rmsd_bond.auth_asym_id_1 _pdbx_validate_rmsd_bond.auth_comp_id_1 _pdbx_validate_rmsd_bond.auth_seq_id_1 _pdbx_validate_rmsd_bond.PDB_ins_code_1 _pdbx_validate_rmsd_bond.label_alt_id_1 _pdbx_validate_rmsd_bond.auth_atom_id_2 _pdbx_validate_rmsd_bond.auth_asym_id_2 _pdbx_validate_rmsd_bond.auth_comp_id_2 _pdbx_validate_rmsd_bond.auth_seq_id_2 _pdbx_validate_rmsd_bond.PDB_ins_code_2 _pdbx_validate_rmsd_bond.label_alt_id_2 _pdbx_validate_rmsd_bond.bond_value _pdbx_validate_rmsd_bond.bond_target_value _pdbx_validate_rmsd_bond.bond_deviation _pdbx_validate_rmsd_bond.bond_standard_deviation _pdbx_validate_rmsd_bond.linker_flag 1 1 CE2 A TRP 54 . . CD2 A TRP 54 . . 1.485 1.409 0.076 0.012 N 2 1 CG A HIS 159 . . CD2 A HIS 159 . . 1.414 1.354 0.06 0.009 N 3 1 CE2 A TRP 179 . . CD2 A TRP 179 . . 1.488 1.409 0.079 0.012 N 4 1 CG A HIS 181 . . CD2 A HIS 181 . . 1.42 1.354 0.066 0.009 N 5 1 CG A HIS 209 . . CD2 A HIS 209 . . 1.418 1.354 0.064 0.009 N 6 1 CE2 A TRP 233 . . CD2 A TRP 233 . . 1.486 1.409 0.077 0.012 N 7 1 CG A HIS 264 . . CD2 A HIS 264 . . 1.422 1.354 0.068 0.009 N 8 1 CE2 A TRP 279 . . CD2 A TRP 279 . . 1.488 1.409 0.079 0.012 N 9 1 CG A HIS 362 . . CD2 A HIS 362 . . 1.411 1.354 0.057 0.009 N 10 1 CG A HIS 398 . . CD2 A HIS 398 . . 1.42 1.354 0.066 0.009 N 11 1 CG A HIS 406 . . CD2 A HIS 406 . . 1.414 1.354 0.06 0.009 N 12 1 CG A HIS 425 . . CD2 A HIS 425 . . 1.414 1.354 0.06 0.009 N 13 1 CE2 A TRP 432 . . CD2 A TRP 432 . . 1.483 1.409 0.074 0.012 N 14 1 CE2 A TRP 435 . . CD2 A TRP 435 . . 1.484 1.409 0.075 0.012 N 15 1 CG A HIS 440 . . CD2 A HIS 440 . . 1.418 1.354 0.064 0.009 N 16 1 CG A HIS 471 . . CD2 A HIS 471 . . 1.415 1.354 0.061 0.009 N 17 1 CE2 A TRP 473 . . CD2 A TRP 473 . . 1.481 1.409 0.072 0.012 N 18 1 CG A HIS 513 . . CD2 A HIS 513 . . 1.417 1.354 0.063 0.009 N # loop_ _pdbx_validate_rmsd_angle.id _pdbx_validate_rmsd_angle.PDB_model_num _pdbx_validate_rmsd_angle.auth_atom_id_1 _pdbx_validate_rmsd_angle.auth_asym_id_1 _pdbx_validate_rmsd_angle.auth_comp_id_1 _pdbx_validate_rmsd_angle.auth_seq_id_1 _pdbx_validate_rmsd_angle.PDB_ins_code_1 _pdbx_validate_rmsd_angle.label_alt_id_1 _pdbx_validate_rmsd_angle.auth_atom_id_2 _pdbx_validate_rmsd_angle.auth_asym_id_2 _pdbx_validate_rmsd_angle.auth_comp_id_2 _pdbx_validate_rmsd_angle.auth_seq_id_2 _pdbx_validate_rmsd_angle.PDB_ins_code_2 _pdbx_validate_rmsd_angle.label_alt_id_2 _pdbx_validate_rmsd_angle.auth_atom_id_3 _pdbx_validate_rmsd_angle.auth_asym_id_3 _pdbx_validate_rmsd_angle.auth_comp_id_3 _pdbx_validate_rmsd_angle.auth_seq_id_3 _pdbx_validate_rmsd_angle.PDB_ins_code_3 _pdbx_validate_rmsd_angle.label_alt_id_3 _pdbx_validate_rmsd_angle.angle_value _pdbx_validate_rmsd_angle.angle_target_value _pdbx_validate_rmsd_angle.angle_deviation _pdbx_validate_rmsd_angle.angle_standard_deviation _pdbx_validate_rmsd_angle.linker_flag 1 1 NE A ARG 47 . . CZ A ARG 47 . . NH1 A ARG 47 . . 124.59 120.3 4.29 0.5 N 2 1 NE A ARG 47 . . CZ A ARG 47 . . NH2 A ARG 47 . . 112.62 120.3 -7.68 0.5 N 3 1 NE A ARG 216 . . CZ A ARG 216 . . NH2 A ARG 216 . . 116.98 120.3 -3.32 0.5 N 4 1 NE A ARG 267 . . CZ A ARG 267 . . NH1 A ARG 267 . . 123.38 120.3 3.08 0.5 N 5 1 N A SER 343 . . CA A SER 343 . . CB A SER 343 . . 101.02 110.5 -9.48 1.5 N 6 1 CB A PHE 414 . . CG A PHE 414 . . CD2 A PHE 414 . . 114.47 120.8 -6.33 0.7 N 7 1 CB A PHE 414 . . CG A PHE 414 . . CD1 A PHE 414 . . 128.77 120.8 7.97 0.7 N # loop_ _pdbx_validate_torsion.id _pdbx_validate_torsion.PDB_model_num _pdbx_validate_torsion.auth_comp_id _pdbx_validate_torsion.auth_asym_id _pdbx_validate_torsion.auth_seq_id _pdbx_validate_torsion.PDB_ins_code _pdbx_validate_torsion.label_alt_id _pdbx_validate_torsion.phi _pdbx_validate_torsion.psi 1 1 GLU A 5 . . 82.74 -54.44 2 1 LEU A 23 . . 58.24 -117.52 3 1 SER A 25 . . -130.9 -148.71 4 1 PHE A 45 . . 77.9 -13 5 1 ALA A 60 . . -114.64 54.33 6 1 CYS A 94 . . -140.13 10.02 7 1 PHE A 120 . . 71.73 -7.55 8 1 HIS A 159 . . -18.74 -71.17 9 1 ASN A 167 . . 45.27 18.23 10 1 ASN A 183 . . -150.41 -2.07 11 1 THR A 193 . . -142.72 51.16 12 1 SER A 200 . . 61.05 -122.35 13 1 ARG A 220 . . -99.61 -67.37 14 1 GLU A 299 . . -107.66 -76.18 15 1 ASP A 326 . . -116.39 78.45 16 1 SER A 329 . . -24.13 -63.42 17 1 SER A 345 . . 30.02 69.41 18 1 VAL A 360 . . -118.47 65.15 19 1 ASP A 380 . . -162.16 30.81 20 1 ASP A 381 . . -23.32 -55.24 21 1 VAL A 400 . . -133.32 -54.2 22 1 ASN A 416 . . -109.87 40.81 23 1 LYS A 498 . . -69.78 -73.98 24 1 GLN A 500 . . -63.7 73.98 # loop_ _pdbx_validate_planes.id _pdbx_validate_planes.PDB_model_num _pdbx_validate_planes.auth_comp_id _pdbx_validate_planes.auth_asym_id _pdbx_validate_planes.auth_seq_id _pdbx_validate_planes.PDB_ins_code _pdbx_validate_planes.label_alt_id _pdbx_validate_planes.rmsd _pdbx_validate_planes.type 1 1 TYR A 442 . . 0.063 'SIDE CHAIN' 2 1 TYR A 458 . . 0.07 'SIDE CHAIN' # loop_ _pdbx_unobs_or_zero_occ_atoms.id _pdbx_unobs_or_zero_occ_atoms.PDB_model_num _pdbx_unobs_or_zero_occ_atoms.polymer_flag _pdbx_unobs_or_zero_occ_atoms.occupancy_flag _pdbx_unobs_or_zero_occ_atoms.auth_asym_id _pdbx_unobs_or_zero_occ_atoms.auth_comp_id _pdbx_unobs_or_zero_occ_atoms.auth_seq_id _pdbx_unobs_or_zero_occ_atoms.PDB_ins_code _pdbx_unobs_or_zero_occ_atoms.auth_atom_id _pdbx_unobs_or_zero_occ_atoms.label_alt_id _pdbx_unobs_or_zero_occ_atoms.label_asym_id _pdbx_unobs_or_zero_occ_atoms.label_comp_id _pdbx_unobs_or_zero_occ_atoms.label_seq_id _pdbx_unobs_or_zero_occ_atoms.label_atom_id 1 1 Y 1 A ARG 19 . NE . A ARG 19 NE 2 1 Y 1 A ARG 19 . CZ . A ARG 19 CZ 3 1 Y 1 A ARG 19 . NH1 . A ARG 19 NH1 4 1 Y 1 A ARG 19 . NH2 . A ARG 19 NH2 5 1 Y 1 A HIS 26 . CG . A HIS 26 CG 6 1 Y 1 A HIS 26 . ND1 . A HIS 26 ND1 7 1 Y 1 A HIS 26 . CD2 . A HIS 26 CD2 8 1 Y 1 A HIS 26 . CE1 . A HIS 26 CE1 9 1 Y 1 A HIS 26 . NE2 . A HIS 26 NE2 10 1 Y 1 A ASN 42 . CG . A ASN 42 CG 11 1 Y 1 A ASN 42 . OD1 . A ASN 42 OD1 12 1 Y 1 A ASN 42 . ND2 . A ASN 42 ND2 13 1 Y 1 A ARG 46 . CZ . A ARG 46 CZ 14 1 Y 1 A ARG 46 . NH1 . A ARG 46 NH1 15 1 Y 1 A ARG 46 . NH2 . A ARG 46 NH2 16 1 Y 1 A GLN 74 . OE1 . A GLN 74 OE1 17 1 Y 1 A GLN 74 . NE2 . A GLN 74 NE2 18 1 Y 1 A ARG 88 . NH1 . A ARG 88 NH1 19 1 Y 1 A ARG 88 . NH2 . A ARG 88 NH2 20 1 Y 1 A GLU 89 . CD . A GLU 89 CD 21 1 Y 1 A GLU 89 . OE1 . A GLU 89 OE1 22 1 Y 1 A GLU 89 . OE2 . A GLU 89 OE2 23 1 Y 1 A LYS 107 . CG . A LYS 107 CG 24 1 Y 1 A LYS 107 . CD . A LYS 107 CD 25 1 Y 1 A LYS 107 . CE . A LYS 107 CE 26 1 Y 1 A LYS 107 . NZ . A LYS 107 NZ 27 1 Y 1 A GLN 162 . CD . A GLN 162 CD 28 1 Y 1 A GLN 162 . OE1 . A GLN 162 OE1 29 1 Y 1 A GLN 162 . NE2 . A GLN 162 NE2 30 1 Y 1 A GLU 163 . OE1 . A GLU 163 OE1 31 1 Y 1 A GLU 163 . OE2 . A GLU 163 OE2 32 1 Y 1 A ASN 253 . OD1 . A ASN 253 OD1 33 1 Y 1 A ASN 253 . ND2 . A ASN 253 ND2 34 1 Y 1 A ASN 257 . CG . A ASN 257 CG 35 1 Y 1 A ASN 257 . OD1 . A ASN 257 OD1 36 1 Y 1 A ASN 257 . ND2 . A ASN 257 ND2 37 1 Y 1 A GLU 260 . CG . A GLU 260 CG 38 1 Y 1 A GLU 260 . CD . A GLU 260 CD 39 1 Y 1 A GLU 260 . OE1 . A GLU 260 OE1 40 1 Y 1 A GLU 260 . OE2 . A GLU 260 OE2 41 1 Y 1 A GLU 261 . CD . A GLU 261 CD 42 1 Y 1 A GLU 261 . OE1 . A GLU 261 OE1 43 1 Y 1 A GLU 261 . OE2 . A GLU 261 OE2 44 1 Y 1 A GLU 268 . CD . A GLU 268 CD 45 1 Y 1 A GLU 268 . OE1 . A GLU 268 OE1 46 1 Y 1 A GLU 268 . OE2 . A GLU 268 OE2 47 1 Y 1 A LYS 270 . CD . A LYS 270 CD 48 1 Y 1 A LYS 270 . CE . A LYS 270 CE 49 1 Y 1 A LYS 270 . NZ . A LYS 270 NZ 50 1 Y 1 A PHE 284 . CD1 . A PHE 284 CD1 51 1 Y 1 A PHE 284 . CD2 . A PHE 284 CD2 52 1 Y 1 A PHE 284 . CE1 . A PHE 284 CE1 53 1 Y 1 A PHE 284 . CE2 . A PHE 284 CE2 54 1 Y 1 A PHE 284 . CZ . A PHE 284 CZ 55 1 Y 1 A SER 286 . OG . A SER 286 OG 56 1 Y 1 A GLU 299 . CD . A GLU 299 CD 57 1 Y 1 A GLU 299 . OE1 . A GLU 299 OE1 58 1 Y 1 A GLU 299 . OE2 . A GLU 299 OE2 59 1 Y 1 A ASN 310 . CG . A ASN 310 CG 60 1 Y 1 A ASN 310 . OD1 . A ASN 310 OD1 61 1 Y 1 A ASN 310 . ND2 . A ASN 310 ND2 62 1 Y 1 A LYS 325 . NZ . A LYS 325 NZ 63 1 Y 1 A GLU 344 . CD . A GLU 344 CD 64 1 Y 1 A GLU 344 . OE1 . A GLU 344 OE1 65 1 Y 1 A GLU 344 . OE2 . A GLU 344 OE2 66 1 Y 1 A GLU 350 . CD . A GLU 350 CD 67 1 Y 1 A GLU 350 . OE1 . A GLU 350 OE1 68 1 Y 1 A GLU 350 . OE2 . A GLU 350 OE2 69 1 Y 1 A MET 353 . SD . A MET 353 SD 70 1 Y 1 A MET 353 . CE . A MET 353 CE 71 1 Y 1 A ASP 365 . CG . A ASP 365 CG 72 1 Y 1 A ASP 365 . OD1 . A ASP 365 OD1 73 1 Y 1 A ASP 365 . OD2 . A ASP 365 OD2 74 1 Y 1 A ASN 382 . CG . A ASN 382 CG 75 1 Y 1 A ASN 382 . OD1 . A ASN 382 OD1 76 1 Y 1 A ASN 382 . ND2 . A ASN 382 ND2 77 1 Y 1 A LYS 413 . CE . A LYS 413 CE 78 1 Y 1 A LYS 413 . NZ . A LYS 413 NZ 79 1 Y 1 A GLU 434 . CD . A GLU 434 CD 80 1 Y 1 A GLU 434 . OE1 . A GLU 434 OE1 81 1 Y 1 A GLU 434 . OE2 . A GLU 434 OE2 82 1 Y 1 A GLU 455 . CG . A GLU 455 CG 83 1 Y 1 A GLU 455 . CD . A GLU 455 CD 84 1 Y 1 A GLU 455 . OE1 . A GLU 455 OE1 85 1 Y 1 A GLU 455 . OE2 . A GLU 455 OE2 86 1 Y 1 A GLU 461 . CD . A GLU 461 CD 87 1 Y 1 A GLU 461 . OE1 . A GLU 461 OE1 88 1 Y 1 A GLU 461 . OE2 . A GLU 461 OE2 89 1 Y 1 A LYS 478 . CE . A LYS 478 CE 90 1 Y 1 A LYS 478 . NZ . A LYS 478 NZ 91 1 Y 1 A GLU 484 . CD . A GLU 484 CD 92 1 Y 1 A GLU 484 . OE1 . A GLU 484 OE1 93 1 Y 1 A GLU 484 . OE2 . A GLU 484 OE2 94 1 Y 1 A LYS 498 . CG . A LYS 498 CG 95 1 Y 1 A LYS 498 . CD . A LYS 498 CD 96 1 Y 1 A LYS 498 . CE . A LYS 498 CE 97 1 Y 1 A LYS 498 . NZ . A LYS 498 NZ 98 1 Y 1 A GLU 499 . CD . A GLU 499 CD 99 1 Y 1 A GLU 499 . OE1 . A GLU 499 OE1 100 1 Y 1 A GLU 499 . OE2 . A GLU 499 OE2 101 1 Y 1 A GLU 508 . CD . A GLU 508 CD 102 1 Y 1 A GLU 508 . OE1 . A GLU 508 OE1 103 1 Y 1 A GLU 508 . OE2 . A GLU 508 OE2 104 1 Y 1 A LYS 511 . CD . A LYS 511 CD 105 1 Y 1 A LYS 511 . CE . A LYS 511 CE 106 1 Y 1 A LYS 511 . NZ . A LYS 511 NZ 107 1 Y 1 A ARG 515 . CZ . A ARG 515 CZ 108 1 Y 1 A ARG 515 . NH1 . A ARG 515 NH1 109 1 Y 1 A ARG 515 . NH2 . A ARG 515 NH2 110 1 Y 1 A GLN 526 . CD . A GLN 526 CD 111 1 Y 1 A GLN 526 . OE1 . A GLN 526 OE1 112 1 Y 1 A GLN 526 . NE2 . A GLN 526 NE2 113 1 Y 1 A ASN 533 . CG . A ASN 533 CG 114 1 Y 1 A ASN 533 . OD1 . A ASN 533 OD1 115 1 Y 1 A ASN 533 . ND2 . A ASN 533 ND2 # loop_ _pdbx_unobs_or_zero_occ_residues.id _pdbx_unobs_or_zero_occ_residues.polymer_flag _pdbx_unobs_or_zero_occ_residues.occupancy_flag _pdbx_unobs_or_zero_occ_residues.PDB_model_num _pdbx_unobs_or_zero_occ_residues.auth_asym_id _pdbx_unobs_or_zero_occ_residues.auth_comp_id _pdbx_unobs_or_zero_occ_residues.auth_seq_id _pdbx_unobs_or_zero_occ_residues.PDB_ins_code _pdbx_unobs_or_zero_occ_residues.label_asym_id _pdbx_unobs_or_zero_occ_residues.label_comp_id _pdbx_unobs_or_zero_occ_residues.label_seq_id 1 y 1 1 A ASP 1 ? A ASP 1 2 y 1 1 A ASP 2 ? A ASP 2 3 y 1 1 A HIS 3 ? A HIS 3 4 y 1 1 A HIS 486 ? A HIS 486 5 y 1 1 A SER 487 ? A SER 487 6 y 1 1 A GLN 488 ? A GLN 488 7 y 1 1 A GLU 489 ? A GLU 489 8 y 1 1 A GLU 536 ? A GLU 536 9 y 1 1 A THR 537 ? A THR 537 # loop_ _pdbx_entity_nonpoly.entity_id _pdbx_entity_nonpoly.comp_id _pdbx_entity_nonpoly.name 2 THA TACRINE 3 HOH water # _model_server_stats.io_time_ms 5 _model_server_stats.parse_time_ms 54 _model_server_stats.create_model_time_ms 37 _model_server_stats.query_time_ms 234 _model_server_stats.encode_time_ms 110 _model_server_stats.element_count 4192 # ciftools-java-ciftools-java-7.0.1/src/test/resources/snapshot/1acj.cif.gz000066400000000000000000003205061476632315300263760ustar00rootroot00000000000000YsG&_ffݣA$@#j @ xvñT먪T/|=~Tl^gOۛ͟ӛ˻xzig'o7tv=vw??LWRV&{ZOWh=|m{6wݜoо~4^t>0o:/Ͼ};=|}e. 䏻Kx:z}}_n/.ၿ!?y6+Vڣ×_O;xv=ŧaWA94 7Yi"З:!o{zyǧrϴ\~OqN/...O?m^^` _̳a?^e}_T;7[8|3om?_ac:~xM~k8j/g<oe7k+zͧOO/mx{ro_ήe+xf{/7 I__\CoJg/0?^_뷏lo߰j:zzN7'oƿ<||8o׳߷/nn//Ϛ..y3>vYCv?ol?=qŗEޅ]><\o>/ֿoV7jkWeVvY_UXWw׫밯A ŧo,P?? 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operationoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamenamedataencodingkindStringArraydataEncodingkindByteArraytypestringData1_555offsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamesymmetry_operationdataencodingkindStringArraydataEncodingkindByteArraytypestringDatax,y,zoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamematrix[1][1]dataencodingkindByteArraytypedatamasknamematrix[1][2]dataencodingkindByteArraytypedatamasknamematrix[1][3]dataencodingkindByteArraytypedatamasknamematrix[2][1]dataencodingkindByteArraytypedatamasknamematrix[2][2]dataencodingkindByteArraytypedatamasknamematrix[2][3]dataencodingkindByteArraytypedatamasknamematrix[3][1]dataencodingkindByteArraytypedatamasknamematrix[3][2]dataencodingkindByteArraytypedatamasknamematrix[3][3]dataencodingkindByteArraytypedatamasknamevector[1]dataencodingkindByteArraytypedatamasknamevector[2]dataencodingkindByteArraytypedatamasknamevector[3]dataencodingkindByteArraytypedatamaskrowCountname_pdbx_audit_revision_historycolumnsnameordinaldataencodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypedatamasknamedata_content_typedataencodingkindStringArraydataEncodingkindRunLengthsrcTypesrcSizekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataStructure modeloffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamemajor_revisiondataencodingkindRunLengthsrcTypesrcSizekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypedatamasknameminor_revisiondataencodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypedatamasknamerevision_datedataencodingkindStringArraydataEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringData(2002-03-012008-04-262011-07-132017-10-04offsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsets datamaskrowCountname_pdbx_audit_revision_detailscolumnsnameordinaldataencodingkindByteArraytypedatamasknamerevision_ordinaldataencodingkindByteArraytypedatamasknamedata_content_typedataencodingkindStringArraydataEncodingkindByteArraytypestringDataStructure modeloffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknameproviderdataencodingkindStringArraydataEncodingkindByteArraytypestringDatarepositoryoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsets datamasknametypedataencodingkindStringArraydataEncodingkindByteArraytypestringDataInitial 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modeloffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamegroupdataencodingkindStringArraydataEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringData/Version format complianceRefinement descriptionoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskrowCountname_pdbx_audit_revision_categorycolumnsnameordinaldataencodingkindByteArraytypedatamasknamerevision_ordinaldataencodingkindByteArraytypedatamasknamedata_content_typedataencodingkindStringArraydataEncodingkindByteArraytypestringDataStructure 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datamasknameoligomeric_countdataencodingkindByteArraytypedatamasknamedetailsdataencodingkindStringArraydataEncodingkindByteArraytypestringDataauthor_defined_assemblyoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknameiddataencodingkindByteArraytypedatamaskrowCountname_pdbx_struct_assembly_gencolumnsnameasym_id_listdataencodingkindStringArraydataEncodingkindByteArraytypestringDataA,BoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknameassembly_iddataencodingkindByteArraytypedatamasknameoper_expressiondataencodingkindByteArraytypedatamaskrowCountname_pdbx_struct_oper_listcolumnsnameiddataencodingkindByteArraytypedatamasknametypedataencodingkindStringArraydataEncodingkindByteArraytypestringDataidentity operationoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamenamedataencodingkindStringArraydataEncodingkindByteArraytypestringData1_555offsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamesymmetry_operationdataencodingkindStringArraydataEncodingkindByteArraytypestringDatax,y,zoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamematrix[1][1]dataencodingkindByteArraytypedatamasknamematrix[1][2]dataencodingkindByteArraytypedatamasknamematrix[1][3]dataencodingkindByteArraytypedatamasknamematrix[2][1]dataencodingkindByteArraytypedatamasknamematrix[2][2]dataencodingkindByteArraytypedatamasknamematrix[2][3]dataencodingkindByteArraytypedatamasknamematrix[3][1]dataencodingkindByteArraytypedatamasknamematrix[3][2]dataencodingkindByteArraytypedatamasknamematrix[3][3]dataencodingkindByteArraytypedatamasknamevector[1]dataencodingkindByteArraytypedatamasknamevector[2]dataencodingkindByteArraytypedatamasknamevector[3]dataencodingkindByteArraytypedatamaskrowCountname_pdbx_audit_revision_historycolumnsnameordinaldataencodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypedatamasknamedata_content_typedataencodingkindStringArraydataEncodingkindRunLengthsrcTypesrcSizekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataStructure modeloffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamemajor_revisiondataencodingkindRunLengthsrcTypesrcSizekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypedatamasknameminor_revisiondataencodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypedatamasknamerevision_datedataencodingkindStringArraydataEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringData(1994-04-302008-03-242011-07-132017-11-29offsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsets datamaskrowCountname_pdbx_audit_revision_detailscolumnsnameordinaldataencodingkindByteArraytypedatamasknamerevision_ordinaldataencodingkindByteArraytypedatamasknamedata_content_typedataencodingkindStringArraydataEncodingkindByteArraytypestringDataStructure modeloffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknameproviderdataencodingkindStringArraydataEncodingkindByteArraytypestringDatarepositoryoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsets datamasknametypedataencodingkindStringArraydataEncodingkindByteArraytypestringDataInitial 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modeloffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamegroupdataencodingkindStringArraydataEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringData2Version format complianceDerived calculationsOtheroffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskrowCountname_pdbx_audit_revision_categorycolumnsnameordinaldataencodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypedatamasknamerevision_ordinaldataencodingkindRunLengthsrcTypesrcSizekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypedatamasknamedata_content_typedataencodingkindStringArraydataEncodingkindRunLengthsrcTypesrcSizekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataStructure modeloffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamecategorydataencodingkindStringArraydataEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringData/pdbx_database_statusstruct_confstruct_conf_typeoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsets datamaskrowCountname_pdbx_audit_revision_itemcolumnsnameordinaldataencodingkindByteArraytypedatamasknamerevision_ordinaldataencodingkindByteArraytypedatamasknamedata_content_typedataencodingkindStringArraydataEncodingkindByteArraytypestringDataStructure 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datamasknamedatedataencodingkindStringArraydataEncodingkindRunLengthsrcTypesrcSizekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamedescriptiondataencodingkindStringArraydataEncodingkindRunLengthsrcTypesrcSizekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamenamedataencodingkindStringArraydataEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsigned§srcSizekindByteArraytypestringDataX-PLORPROLSQoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknametypedataencodingkindStringArraydataEncodingkindRunLengthsrcTypesrcSizekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanameversiondataencodingkindStringArraydataEncodingkindRunLengthsrcTypesrcSizekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepdbx_ordinaldataencodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypedatamaskrowCountname_pdbx_validate_torsioncolumnsnameiddataencodingkindByteArraytypedatamasknamePDB_model_numdataencodingkindByteArraytypedatamasknameauth_comp_iddataencodingkindStringArraydataEncodingkindByteArraytypestringDataASNoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknameauth_asym_iddataencodingkindStringArraydataEncodingkindByteArraytypestringDataAoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknameauth_seq_iddataencodingkindByteArraytypedatamasknamePDB_ins_codedataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamelabel_alt_iddataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamephidataencodingkindFixedPointfactor 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'Alexander, P.' 2 . 'Bryan, P.' 3 . 'Gilliland, G.L.' 4 . # loop_ _citation.book_publisher _citation.country _citation.id _citation.journal_abbrev _citation.journal_id_ASTM _citation.journal_id_CSD _citation.journal_id_ISSN _citation.journal_volume _citation.page_first _citation.page_last _citation.title _citation.year _citation.pdbx_database_id_DOI _citation.pdbx_database_id_PubMed ? US primary Biochemistry BICHAW 33 0006-2960 33 4721 4729 'Two crystal structures of the B1 immunoglobulin-binding domain of streptococcal protein G and comparison with NMR.' 1994 10.1021/bi00181a032 8161530 ? US 1 Biochemistry BICHAW 33 0006-2960 31 10449 ? '1.67 Angstroms X-Ray Structure of the B2 Immunoglobulin-Binding Domain of Streptoccocal Protein G and Comparison to the NMR Structure of the B1 Domain' 1992 ? ? ? US 2 Science SCIEAS 38 0036-8075 253 657 ? 'A Novel, Highly Stable Fold of the Immunoglobulin Binding Domain of Streptococcal Protein G' 1991 ? ? # loop_ _citation_author.citation_id _citation_author.name _citation_author.ordinal primary 'Gallagher, T.' 1 primary 'Alexander, P.' 2 primary 'Bryan, P.' 3 primary 'Gilliland, G.L.' 4 1 'Achari, A.' 5 1 'Hale, S.P.' 6 1 'Howard, A.J.' 7 1 'Clore, G.M.' 8 1 'Gronenborn, A.M.' 9 1 'Hardman, K.D.' 10 1 'Whitlow, M.' 11 2 'Gronenborn, A.M.' 12 2 'Filpula, D.R.' 13 2 'Essig, N.Z.' 14 2 'Achari, A.' 15 2 'Whitlow, M.' 16 2 'Wingfield, P.T.' 17 2 'Clore, G.M.' 18 # _cell.angle_alpha 90 _cell.angle_beta 90 _cell.angle_gamma 90 _cell.entry_id 1PGA _cell.length_a 37.039 _cell.length_b 25.084 _cell.length_c 51.277 _cell.Z_PDB 4 _cell.pdbx_unique_axis ? # _symmetry.entry_id 1PGA _symmetry.cell_setting ? _symmetry.Int_Tables_number 19 _symmetry.space_group_name_Hall . _symmetry.space_group_name_H-M 'P 21 21 21' # loop_ _entity.details _entity.formula_weight _entity.id _entity.src_method _entity.type _entity.pdbx_description _entity.pdbx_number_of_molecules _entity.pdbx_mutation _entity.pdbx_fragment _entity.pdbx_ec ? 6201.784 1 man polymer 'PROTEIN G' 1 ? ? ? ? 18.015 2 nat water water 20 ? ? ? # _entity_poly.entity_id 1 _entity_poly.nstd_linkage no _entity_poly.nstd_monomer no _entity_poly.type polypeptide(L) _entity_poly.pdbx_strand_id A _entity_poly.pdbx_seq_one_letter_code MTYKLILNGKTLKGETTTEAVDAATAEKVFKQYANDNGVDGEWTYDDATKTFTVTE _entity_poly.pdbx_seq_one_letter_code_can MTYKLILNGKTLKGETTTEAVDAATAEKVFKQYANDNGVDGEWTYDDATKTFTVTE _entity_poly.pdbx_target_identifier ? # loop_ _entity_poly_seq.entity_id _entity_poly_seq.hetero _entity_poly_seq.mon_id _entity_poly_seq.num 1 n MET 1 1 n THR 2 1 n TYR 3 1 n LYS 4 1 n LEU 5 1 n ILE 6 1 n LEU 7 1 n ASN 8 1 n GLY 9 1 n LYS 10 1 n THR 11 1 n LEU 12 1 n LYS 13 1 n GLY 14 1 n GLU 15 1 n THR 16 1 n THR 17 1 n THR 18 1 n GLU 19 1 n ALA 20 1 n VAL 21 1 n ASP 22 1 n ALA 23 1 n ALA 24 1 n THR 25 1 n ALA 26 1 n GLU 27 1 n LYS 28 1 n VAL 29 1 n PHE 30 1 n LYS 31 1 n GLN 32 1 n TYR 33 1 n ALA 34 1 n ASN 35 1 n ASP 36 1 n ASN 37 1 n GLY 38 1 n VAL 39 1 n ASP 40 1 n GLY 41 1 n GLU 42 1 n TRP 43 1 n THR 44 1 n TYR 45 1 n ASP 46 1 n ASP 47 1 n ALA 48 1 n THR 49 1 n LYS 50 1 n THR 51 1 n PHE 52 1 n THR 53 1 n VAL 54 1 n THR 55 1 n GLU 56 # _entity_src_gen.entity_id 1 _entity_src_gen.pdbx_gene_src_gene ? _entity_src_gen.pdbx_gene_src_scientific_name 'Streptococcus sp. GX7805' _entity_src_gen.plasmid_name ? _entity_src_gen.pdbx_src_id 1 _entity_src_gen.pdbx_beg_seq_num ? _entity_src_gen.pdbx_end_seq_num ? # _struct_ref.id 1 _struct_ref.db_name UNP _struct_ref.db_code SPG1_STRSG _struct_ref.entity_id 1 _struct_ref.pdbx_db_accession P06654 _struct_ref.pdbx_align_begin 1 _struct_ref.pdbx_seq_one_letter_code ;MEKEKKVKYFLRKSAFGLASVSAAFLVGSTVFAVDSPIEDTPIIRNGGELTNLLGNSETTLALRNEESATADLTAAAVAD TVAAAAAENAGAAAWEAAAAADALAKAKADALKEFNKYGVSDYYKNLINNAKTVEGIKDLQAQVVESAKKARISEATDGL SDFLKSQTPAEDTVKSIELAEAKVLANRELDKYGVSDYHKNLINNAKTVEGVKELIDEILAALPKTDTYKLILNGKTLKG ETTTEAVDAATAEKVFKQYANDNGVDGEWTYDDATKTFTVTEKPEVIDASELTPAVTTYKLVINGKTLKGETTTKAVDAE TAEKAFKQYANDNGVDGVWTYDDATKTFTVTEMVTEVPGDAPTEPEKPEASIPLVPLTPATPIAKDDAKKDDTKKEDAKK PEAKKDDAKKAETLPTTGEGSNPFFTAAALAVMAGAGALAVASKRKED ; _struct_ref.pdbx_db_isoform . # _struct_ref_seq.align_id 1 _struct_ref_seq.ref_id 1 _struct_ref_seq.pdbx_PDB_id_code 1PGA _struct_ref_seq.pdbx_strand_id A _struct_ref_seq.seq_align_beg 2 _struct_ref_seq.pdbx_seq_align_beg_ins_code . _struct_ref_seq.seq_align_end 56 _struct_ref_seq.pdbx_seq_align_end_ins_code . _struct_ref_seq.pdbx_db_accession P06654 _struct_ref_seq.db_align_beg 228 _struct_ref_seq.pdbx_db_align_beg_ins_code . _struct_ref_seq.db_align_end 282 _struct_ref_seq.pdbx_db_align_end_ins_code . _struct_ref_seq.pdbx_auth_seq_align_beg 2 _struct_ref_seq.pdbx_auth_seq_align_end 56 # loop_ _chem_comp.formula _chem_comp.formula_weight _chem_comp.id _chem_comp.mon_nstd_flag _chem_comp.name _chem_comp.type _chem_comp.pdbx_synonyms 'C3 H7 N O2' 89.093 ALA y ALANINE 'l-peptide linking' ? 'C4 H8 N2 O3' 132.118 ASN y ASPARAGINE 'l-peptide linking' ? 'C4 H7 N O4' 133.103 ASP y 'ASPARTIC ACID' 'l-peptide linking' ? 'C5 H10 N2 O3' 146.144 GLN y GLUTAMINE 'l-peptide linking' ? 'C5 H9 N O4' 147.129 GLU y 'GLUTAMIC ACID' 'l-peptide linking' ? 'C2 H5 N O2' 75.067 GLY y GLYCINE 'peptide linking' ? 'H2 O' 18.015 HOH . WATER non-polymer ? 'C6 H13 N O2' 131.173 ILE y ISOLEUCINE 'l-peptide linking' ? 'C6 H13 N O2' 131.173 LEU y LEUCINE 'l-peptide linking' ? 'C6 H15 N2 O2 1' 147.195 LYS y LYSINE 'l-peptide linking' ? 'C5 H11 N O2 S' 149.211 MET y METHIONINE 'l-peptide linking' ? 'C9 H11 N O2' 165.189 PHE y PHENYLALANINE 'l-peptide linking' ? 'C4 H9 N O3' 119.119 THR y THREONINE 'l-peptide linking' ? 'C11 H12 N2 O2' 204.225 TRP y TRYPTOPHAN 'l-peptide linking' ? 'C9 H11 N O3' 181.189 TYR y TYROSINE 'l-peptide linking' ? 'C5 H11 N O2' 117.146 VAL y VALINE 'l-peptide linking' ? # _exptl.entry_id 1PGA _exptl.method 'X-RAY DIFFRACTION' # _exptl_crystal.id 1 _exptl_crystal.density_meas . _exptl_crystal.density_Matthews 1.92 _exptl_crystal.density_percent_sol 35.95 _exptl_crystal.description . # _diffrn.id 1 _diffrn.ambient_temp . _diffrn.ambient_temp_details . _diffrn.crystal_id 1 # _diffrn_radiation.diffrn_id 1 _diffrn_radiation.wavelength_id 1 _diffrn_radiation.pdbx_monochromatic_or_laue_m_l . _diffrn_radiation.monochromator . _diffrn_radiation.pdbx_diffrn_protocol . _diffrn_radiation.pdbx_scattering_type x-ray # _diffrn_radiation_wavelength.id 1 _diffrn_radiation_wavelength.wavelength . _diffrn_radiation_wavelength.wt 1 # _refine.entry_id 1PGA _refine.ls_number_reflns_obs 2567 _refine.ls_number_reflns_all . _refine.pdbx_ls_sigma_I 1 _refine.pdbx_ls_sigma_F . _refine.pdbx_data_cutoff_high_absF . _refine.pdbx_data_cutoff_low_absF . _refine.pdbx_data_cutoff_high_rms_absF . _refine.ls_d_res_low 6 _refine.ls_d_res_high 2.07 _refine.ls_percent_reflns_obs . _refine.ls_R_factor_obs 0.174 _refine.ls_R_factor_all . _refine.ls_R_factor_R_work . _refine.ls_R_factor_R_free . _refine.ls_R_factor_R_free_error . _refine.ls_R_factor_R_free_error_details . _refine.ls_percent_reflns_R_free . _refine.ls_number_reflns_R_free . _refine.ls_number_parameters . _refine.ls_number_restraints . _refine.occupancy_min . _refine.occupancy_max . _refine.B_iso_mean . _refine.aniso_B[1][1] . _refine.aniso_B[2][2] . _refine.aniso_B[3][3] . _refine.aniso_B[1][2] . _refine.aniso_B[1][3] . _refine.aniso_B[2][3] . _refine.solvent_model_details . _refine.solvent_model_param_ksol . _refine.solvent_model_param_bsol . _refine.pdbx_ls_cross_valid_method . _refine.details . _refine.pdbx_starting_model . _refine.pdbx_method_to_determine_struct . _refine.pdbx_isotropic_thermal_model . _refine.pdbx_stereochemistry_target_values . _refine.pdbx_stereochem_target_val_spec_case . _refine.pdbx_R_Free_selection_details . _refine.pdbx_overall_ESU_R . _refine.pdbx_overall_ESU_R_Free . _refine.overall_SU_ML . _refine.overall_SU_B . _refine.pdbx_refine_id 'X-RAY DIFFRACTION' _refine.pdbx_diffrn_id 1 _refine.pdbx_TLS_residual_ADP_flag . _refine.correlation_coeff_Fo_to_Fc . _refine.correlation_coeff_Fo_to_Fc_free . _refine.pdbx_solvent_vdw_probe_radii . _refine.pdbx_solvent_ion_probe_radii . _refine.pdbx_solvent_shrinkage_radii . _refine.pdbx_overall_phase_error . _refine.overall_SU_R_Cruickshank_DPI . _refine.pdbx_overall_SU_R_free_Cruickshank_DPI . _refine.pdbx_overall_SU_R_Blow_DPI . _refine.pdbx_overall_SU_R_free_Blow_DPI . # _refine_hist.pdbx_refine_id 'X-RAY DIFFRACTION' _refine_hist.cycle_id LAST _refine_hist.pdbx_number_atoms_protein 436 _refine_hist.pdbx_number_atoms_nucleic_acid 0 _refine_hist.pdbx_number_atoms_ligand 0 _refine_hist.number_atoms_solvent 20 _refine_hist.number_atoms_total 456 _refine_hist.d_res_high 2.07 _refine_hist.d_res_low 6 # loop_ _refine_ls_restr.type _refine_ls_restr.dev_ideal _refine_ls_restr.dev_ideal_target _refine_ls_restr.weight _refine_ls_restr.number _refine_ls_restr.pdbx_refine_id _refine_ls_restr.pdbx_restraint_function p_bond_d 0.02 . . . 'X-RAY DIFFRACTION' . p_angle_d 1.97 . . . 'X-RAY DIFFRACTION' . p_angle_deg . . . . 'X-RAY DIFFRACTION' . p_planar_d . . . . 'X-RAY DIFFRACTION' . p_hb_or_metal_coord . . . . 'X-RAY DIFFRACTION' . p_mcbond_it . . . . 'X-RAY DIFFRACTION' . p_mcangle_it . . . . 'X-RAY DIFFRACTION' . p_scbond_it . . . . 'X-RAY DIFFRACTION' . p_scangle_it . . . . 'X-RAY DIFFRACTION' . p_plane_restr . . . . 'X-RAY DIFFRACTION' . p_chiral_restr . . . . 'X-RAY DIFFRACTION' . p_singtor_nbd . . . . 'X-RAY DIFFRACTION' . p_multtor_nbd . . . . 'X-RAY DIFFRACTION' . p_xhyhbond_nbd . . . . 'X-RAY DIFFRACTION' . p_xyhbond_nbd . . . . 'X-RAY DIFFRACTION' . p_planar_tor . . . . 'X-RAY DIFFRACTION' . p_staggered_tor . . . . 'X-RAY DIFFRACTION' . p_orthonormal_tor . . . . 'X-RAY DIFFRACTION' . p_transverse_tor . . . . 'X-RAY DIFFRACTION' . p_special_tor . . . . 'X-RAY DIFFRACTION' . # _struct.entry_id 1PGA _struct.title 'TWO CRYSTAL STRUCTURES OF THE B1 IMMUNOGLOBULIN-BINDING DOMAIN OF STREPTOCOCCAL PROTEIN G AND COMPARISON WITH NMR' _struct.pdbx_descriptor 'PROTEIN G (B1 IGG-BINDING DOMAIN)' # _struct_keywords.entry_id 1PGA _struct_keywords.text 'IMMUNOGLOBULIN BINDING PROTEIN' _struct_keywords.pdbx_keywords 'IMMUNOGLOBULIN BINDING PROTEIN' # loop_ _struct_asym.details _struct_asym.entity_id _struct_asym.id _struct_asym.pdbx_modified _struct_asym.pdbx_blank_PDB_chainid_flag ? 1 A N N ? 2 B N N # _struct_biol.id 1 # _struct_conf.conf_type_id helx_p _struct_conf.id helx_p1 _struct_conf.beg_label_comp_id ALA _struct_conf.beg_label_seq_id 23 _struct_conf.pdbx_beg_PDB_ins_code . _struct_conf.beg_label_asym_id A _struct_conf.beg_label_entity_id 1 _struct_conf.beg_auth_comp_id ALA _struct_conf.beg_auth_seq_id 23 _struct_conf.beg_auth_asym_id A _struct_conf.end_label_comp_id ASP _struct_conf.end_label_seq_id 36 _struct_conf.pdbx_end_PDB_ins_code . _struct_conf.end_label_asym_id A _struct_conf.end_label_entity_id 1 _struct_conf.end_auth_comp_id ASP _struct_conf.end_auth_seq_id 36 _struct_conf.end_auth_asym_id A _struct_conf.pdbx_PDB_helix_class 1 _struct_conf.details ? _struct_conf.pdbx_PDB_helix_length 14 # _struct_conf_type.id HELX_P _struct_conf_type.criteria . _struct_conf_type.reference . # _struct_sheet.id S1 _struct_sheet.type . _struct_sheet.number_strands 4 _struct_sheet.details . # loop_ _struct_sheet_order.sheet_id _struct_sheet_order.range_id_1 _struct_sheet_order.range_id_2 _struct_sheet_order.offset _struct_sheet_order.sense S1 1 2 . anti-parallel S1 2 3 . parallel S1 3 4 . anti-parallel # loop_ _struct_sheet_range.sheet_id _struct_sheet_range.id _struct_sheet_range.beg_label_comp_id _struct_sheet_range.beg_label_seq_id _struct_sheet_range.pdbx_beg_PDB_ins_code _struct_sheet_range.beg_label_asym_id _struct_sheet_range.beg_label_entity_id _struct_sheet_range.beg_auth_comp_id _struct_sheet_range.beg_auth_seq_id _struct_sheet_range.beg_auth_asym_id _struct_sheet_range.end_label_comp_id _struct_sheet_range.end_label_seq_id _struct_sheet_range.pdbx_end_PDB_ins_code _struct_sheet_range.end_label_asym_id _struct_sheet_range.end_label_entity_id _struct_sheet_range.end_auth_comp_id _struct_sheet_range.end_auth_seq_id _struct_sheet_range.end_auth_asym_id _struct_sheet_range.symmetry S1 1 MET 1 . A 1 MET 1 A GLY 9 . A 1 GLY 9 A ? S1 2 LEU 12 . A 1 LEU 12 A ALA 20 . A 1 ALA 20 A ? S1 3 GLU 42 . A 1 GLU 42 A ASP 46 . A 1 ASP 46 A ? # _database_PDB_matrix.entry_id 1PGA _database_PDB_matrix.origx[1][1] 1 _database_PDB_matrix.origx[1][2] 0 _database_PDB_matrix.origx[1][3] 0 _database_PDB_matrix.origx[2][1] 0 _database_PDB_matrix.origx[2][2] 1 _database_PDB_matrix.origx[2][3] 0 _database_PDB_matrix.origx[3][1] 0 _database_PDB_matrix.origx[3][2] 0 _database_PDB_matrix.origx[3][3] 1 _database_PDB_matrix.origx_vector[1] 0 _database_PDB_matrix.origx_vector[2] 0 _database_PDB_matrix.origx_vector[3] 0 # _atom_sites.entry_id 1PGA _atom_sites.fract_transf_matrix[1][1] 0.026999 _atom_sites.fract_transf_matrix[1][2] 0 _atom_sites.fract_transf_matrix[1][3] 0 _atom_sites.fract_transf_matrix[2][1] 0 _atom_sites.fract_transf_matrix[2][2] 0.039866 _atom_sites.fract_transf_matrix[2][3] 0 _atom_sites.fract_transf_matrix[3][1] 0 _atom_sites.fract_transf_matrix[3][2] 0 _atom_sites.fract_transf_matrix[3][3] 0.019502 _atom_sites.fract_transf_vector[1] 0 _atom_sites.fract_transf_vector[2] 0 _atom_sites.fract_transf_vector[3] 0 # loop_ _atom_type.symbol C N O S # loop_ _atom_site.group_PDB _atom_site.id _atom_site.type_symbol _atom_site.label_atom_id _atom_site.label_comp_id _atom_site.label_seq_id _atom_site.label_alt_id _atom_site.pdbx_PDB_ins_code _atom_site.label_asym_id _atom_site.label_entity_id _atom_site.Cartn_x _atom_site.Cartn_y _atom_site.Cartn_z _atom_site.occupancy _atom_site.B_iso_or_equiv _atom_site.pdbx_formal_charge _atom_site.auth_atom_id _atom_site.auth_comp_id _atom_site.auth_seq_id _atom_site.auth_asym_id _atom_site.pdbx_PDB_model_num ATOM 1 N N MET 1 . . A 1 26.778 34.213 35.880 1.00 14.61 ? N MET 1 A 1 ATOM 2 C CA MET 1 . . A 1 26.659 32.769 36.242 1.00 16.66 ? CA MET 1 A 1 ATOM 3 C C MET 1 . . A 1 27.468 31.927 35.268 1.00 16.16 ? C MET 1 A 1 ATOM 4 O O MET 1 . . A 1 27.699 32.342 34.110 1.00 15.79 ? O MET 1 A 1 ATOM 5 C CB MET 1 . . A 1 25.202 32.296 36.219 1.00 15.87 ? CB MET 1 A 1 ATOM 6 C CG MET 1 . . A 1 24.345 32.901 37.319 1.00 18.67 ? CG MET 1 A 1 ATOM 7 S SD MET 1 . . A 1 22.647 32.419 37.205 1.00 18.22 ? SD MET 1 A 1 ATOM 8 C CE MET 1 . . A 1 22.101 32.510 39.040 1.00 18.66 ? CE MET 1 A 1 ATOM 9 N N THR 2 . . A 1 27.942 30.785 35.765 1.00 12.62 ? N THR 2 A 1 ATOM 10 C CA THR 2 . . A 1 28.716 29.848 34.951 1.00 13.11 ? CA THR 2 A 1 ATOM 11 C C THR 2 . . A 1 27.810 28.681 34.500 1.00 12.17 ? C THR 2 A 1 ATOM 12 O O THR 2 . . A 1 27.190 28.014 35.349 1.00 11.81 ? O THR 2 A 1 ATOM 13 C CB THR 2 . . A 1 29.874 29.309 35.740 1.00 11.99 ? CB THR 2 A 1 ATOM 14 O OG1 THR 2 . . A 1 30.690 30.402 36.160 1.00 14.02 ? OG1 THR 2 A 1 ATOM 15 C CG2 THR 2 . . A 1 30.703 28.380 34.901 1.00 12.76 ? CG2 THR 2 A 1 ATOM 16 N N TYR 3 . . A 1 27.727 28.474 33.178 1.00 10.5 ? N TYR 3 A 1 ATOM 17 C CA TYR 3 . . A 1 26.925 27.439 32.581 1.00 8.87 ? CA TYR 3 A 1 ATOM 18 C C TYR 3 . . A 1 27.786 26.384 31.926 1.00 10.84 ? C TYR 3 A 1 ATOM 19 O O TYR 3 . . A 1 28.925 26.623 31.562 1.00 9 ? O TYR 3 A 1 ATOM 20 C CB TYR 3 . . A 1 25.980 28.003 31.552 1.00 9.75 ? CB TYR 3 A 1 ATOM 21 C CG TYR 3 . . A 1 25.043 29.056 32.084 1.00 9.86 ? CG TYR 3 A 1 ATOM 22 C CD1 TYR 3 . . A 1 25.494 30.368 32.275 1.00 9.28 ? CD1 TYR 3 A 1 ATOM 23 C CD2 TYR 3 . . A 1 23.704 28.754 32.362 1.00 8.58 ? CD2 TYR 3 A 1 ATOM 24 C CE1 TYR 3 . . A 1 24.649 31.353 32.728 1.00 10.76 ? CE1 TYR 3 A 1 ATOM 25 C CE2 TYR 3 . . A 1 22.841 29.745 32.816 1.00 12.25 ? CE2 TYR 3 A 1 ATOM 26 C CZ TYR 3 . . A 1 23.334 31.057 32.992 1.00 9.45 ? CZ TYR 3 A 1 ATOM 27 O OH TYR 3 . . A 1 22.507 32.070 33.389 1.00 10.01 ? OH TYR 3 A 1 ATOM 28 N N LYS 4 . . A 1 27.209 25.188 31.822 1.00 9.35 ? N LYS 4 A 1 ATOM 29 C CA LYS 4 . . A 1 27.880 24.053 31.245 1.00 12.62 ? CA LYS 4 A 1 ATOM 30 C C LYS 4 . . A 1 27.146 23.549 30.005 1.00 10.41 ? C LYS 4 A 1 ATOM 31 O O LYS 4 . . A 1 25.927 23.642 29.883 1.00 8.07 ? O LYS 4 A 1 ATOM 32 C CB LYS 4 . . A 1 27.980 22.919 32.276 1.00 16.64 ? CB LYS 4 A 1 ATOM 33 C CG LYS 4 . . A 1 28.614 21.682 31.687 1.00 23.52 ? CG LYS 4 A 1 ATOM 34 C CD LYS 4 . . A 1 29.133 20.761 32.750 1.00 26.11 ? CD LYS 4 A 1 ATOM 35 C CE LYS 4 . . A 1 28.104 19.671 33.082 1.00 32.58 ? CE LYS 4 A 1 ATOM 36 N NZ LYS 4 . . A 1 28.622 18.689 34.151 1.00 33.4 ? NZ LYS 4 A 1 ATOM 37 N N LEU 5 . . A 1 27.906 23.017 29.076 1.00 8.27 ? N LEU 5 A 1 ATOM 38 C CA LEU 5 . . A 1 27.287 22.492 27.893 1.00 5.95 ? CA LEU 5 A 1 ATOM 39 C C LEU 5 . . A 1 27.787 21.089 27.755 1.00 6.29 ? C LEU 5 A 1 ATOM 40 O O LEU 5 . . A 1 28.980 20.881 27.827 1.00 5.25 ? O LEU 5 A 1 ATOM 41 C CB LEU 5 . . A 1 27.718 23.274 26.662 1.00 5.32 ? CB LEU 5 A 1 ATOM 42 C CG LEU 5 . . A 1 27.273 22.663 25.316 1.00 3.5 ? CG LEU 5 A 1 ATOM 43 C CD1 LEU 5 . . A 1 25.786 22.592 25.165 1.00 2.85 ? CD1 LEU 5 A 1 ATOM 44 C CD2 LEU 5 . . A 1 27.883 23.370 24.177 1.00 2.99 ? CD2 LEU 5 A 1 ATOM 45 N N ILE 6 . . A 1 26.872 20.127 27.677 1.00 4.84 ? N ILE 6 A 1 ATOM 46 C CA ILE 6 . . A 1 27.234 18.718 27.430 1.00 6.82 ? CA ILE 6 A 1 ATOM 47 C C ILE 6 . . A 1 26.857 18.445 25.938 1.00 6.98 ? C ILE 6 A 1 ATOM 48 O O ILE 6 . . A 1 25.684 18.610 25.488 1.00 5.7 ? O ILE 6 A 1 ATOM 49 C CB ILE 6 . . A 1 26.539 17.774 28.431 1.00 7.7 ? CB ILE 6 A 1 ATOM 50 C CG1 ILE 6 . . A 1 26.929 18.189 29.827 1.00 8.62 ? CG1 ILE 6 A 1 ATOM 51 C CG2 ILE 6 . . A 1 26.965 16.283 28.223 1.00 8.79 ? CG2 ILE 6 A 1 ATOM 52 C CD1 ILE 6 . . A 1 26.270 17.302 30.804 1.00 10.87 ? CD1 ILE 6 A 1 ATOM 53 N N LEU 7 . . A 1 27.883 18.141 25.160 1.00 6.28 ? N LEU 7 A 1 ATOM 54 C CA LEU 7 . . A 1 27.753 17.891 23.727 1.00 6.59 ? CA LEU 7 A 1 ATOM 55 C C LEU 7 . . A 1 27.760 16.412 23.441 1.00 6.58 ? C LEU 7 A 1 ATOM 56 O O LEU 7 . . A 1 28.779 15.768 23.693 1.00 6.52 ? O LEU 7 A 1 ATOM 57 C CB LEU 7 . . A 1 28.948 18.512 22.941 1.00 6.2 ? CB LEU 7 A 1 ATOM 58 C CG LEU 7 . . A 1 29.329 19.998 23.037 1.00 7.38 ? CG LEU 7 A 1 ATOM 59 C CD1 LEU 7 . . A 1 30.665 20.164 23.746 1.00 5.51 ? CD1 LEU 7 A 1 ATOM 60 C CD2 LEU 7 . . A 1 29.401 20.599 21.670 1.00 5.66 ? CD2 LEU 7 A 1 ATOM 61 N N ASN 8 . . A 1 26.656 15.886 22.895 1.00 7.07 ? N ASN 8 A 1 ATOM 62 C CA ASN 8 . . A 1 26.607 14.472 22.512 1.00 8.36 ? CA ASN 8 A 1 ATOM 63 C C ASN 8 . . A 1 26.394 14.448 21.001 1.00 6.87 ? C ASN 8 A 1 ATOM 64 O O ASN 8 . . A 1 25.320 14.170 20.496 1.00 4.58 ? O ASN 8 A 1 ATOM 65 C CB ASN 8 . . A 1 25.509 13.703 23.253 1.00 11.84 ? CB ASN 8 A 1 ATOM 66 C CG ASN 8 . . A 1 25.427 12.198 22.812 1.00 17.44 ? CG ASN 8 A 1 ATOM 67 O OD1 ASN 8 . . A 1 26.442 11.493 22.723 1.00 17.86 ? OD1 ASN 8 A 1 ATOM 68 N ND2 ASN 8 . . A 1 24.216 11.740 22.470 1.00 19.85 ? ND2 ASN 8 A 1 ATOM 69 N N GLY 9 . . A 1 27.390 14.850 20.248 1.00 6.96 ? N GLY 9 A 1 ATOM 70 C CA GLY 9 . . A 1 27.190 14.807 18.805 1.00 6.92 ? CA GLY 9 A 1 ATOM 71 C C GLY 9 . . A 1 27.687 13.461 18.292 1.00 8.02 ? C GLY 9 A 1 ATOM 72 O O GLY 9 . . A 1 28.202 12.631 19.096 1.00 7.55 ? O GLY 9 A 1 ATOM 73 N N LYS 10 . . A 1 27.644 13.275 16.967 1.00 7.38 ? N LYS 10 A 1 ATOM 74 C CA LYS 10 . . A 1 28.097 12.053 16.383 1.00 7.81 ? CA LYS 10 A 1 ATOM 75 C C LYS 10 . . A 1 29.608 12.016 16.332 1.00 8 ? C LYS 10 A 1 ATOM 76 O O LYS 10 . . A 1 30.227 10.985 16.633 1.00 5.03 ? O LYS 10 A 1 ATOM 77 C CB LYS 10 . . A 1 27.505 11.913 15.016 1.00 11.98 ? CB LYS 10 A 1 ATOM 78 C CG LYS 10 . . A 1 26.053 11.530 15.078 1.00 16.38 ? CG LYS 10 A 1 ATOM 79 C CD LYS 10 . . A 1 25.221 12.127 13.918 1.00 24.2 ? CD LYS 10 A 1 ATOM 80 C CE LYS 10 . . A 1 25.741 11.707 12.492 1.00 27.12 ? CE LYS 10 A 1 ATOM 81 N NZ LYS 10 . . A 1 24.966 12.355 11.327 1.00 27.49 ? NZ LYS 10 A 1 ATOM 82 N N THR 11 . . A 1 30.199 13.192 16.095 1.00 7.5 ? N THR 11 A 1 ATOM 83 C CA THR 11 . . A 1 31.651 13.369 15.973 1.00 8.2 ? CA THR 11 A 1 ATOM 84 C C THR 11 . . A 1 32.334 13.991 17.218 1.00 7.89 ? C THR 11 A 1 ATOM 85 O O THR 11 . . A 1 33.420 13.607 17.586 1.00 7.61 ? O THR 11 A 1 ATOM 86 C CB THR 11 . . A 1 31.956 14.339 14.801 1.00 9.35 ? CB THR 11 A 1 ATOM 87 O OG1 THR 11 . . A 1 31.318 13.897 13.603 1.00 10.85 ? OG1 THR 11 A 1 ATOM 88 C CG2 THR 11 . . A 1 33.421 14.517 14.602 1.00 12.32 ? CG2 THR 11 A 1 ATOM 89 N N LEU 12 . . A 1 31.689 14.980 17.820 1.00 8.58 ? N LEU 12 A 1 ATOM 90 C CA LEU 12 . . A 1 32.240 15.708 18.937 1.00 7.27 ? CA LEU 12 A 1 ATOM 91 C C LEU 12 . . A 1 31.473 15.439 20.241 1.00 7.67 ? C LEU 12 A 1 ATOM 92 O O LEU 12 . . A 1 30.249 15.645 20.358 1.00 7.27 ? O LEU 12 A 1 ATOM 93 C CB LEU 12 . . A 1 32.162 17.199 18.564 1.00 8.71 ? CB LEU 12 A 1 ATOM 94 C CG LEU 12 . . A 1 33.156 18.300 18.949 1.00 10.48 ? CG LEU 12 A 1 ATOM 95 C CD1 LEU 12 . . A 1 32.341 19.601 19.228 1.00 9.21 ? CD1 LEU 12 A 1 ATOM 96 C CD2 LEU 12 . . A 1 34.036 17.907 20.136 1.00 8.42 ? CD2 LEU 12 A 1 ATOM 97 N N LYS 13 . . A 1 32.202 15.087 21.265 1.00 5.43 ? N LYS 13 A 1 ATOM 98 C CA LYS 13 . . A 1 31.559 14.806 22.513 1.00 7.07 ? CA LYS 13 A 1 ATOM 99 C C LYS 13 . . A 1 32.382 15.429 23.592 1.00 7.64 ? C LYS 13 A 1 ATOM 100 O O LYS 13 . . A 1 33.586 15.394 23.538 1.00 6.64 ? O LYS 13 A 1 ATOM 101 C CB LYS 13 . . A 1 31.508 13.303 22.723 1.00 8.04 ? CB LYS 13 A 1 ATOM 102 C CG LYS 13 . . A 1 30.511 12.591 21.829 1.00 9.13 ? CG LYS 13 A 1 ATOM 103 C CD LYS 13 . . A 1 30.582 11.080 22.038 1.00 9.99 ? CD LYS 13 A 1 ATOM 104 C CE LYS 13 . . A 1 29.510 10.370 21.214 1.00 9.64 ? CE LYS 13 A 1 ATOM 105 N NZ LYS 13 . . A 1 29.903 10.422 19.840 1.00 9.79 ? NZ LYS 13 A 1 ATOM 106 N N GLY 14 . . A 1 31.742 16.049 24.564 1.00 8.08 ? N GLY 14 A 1 ATOM 107 C CA GLY 14 . . A 1 32.551 16.607 25.608 1.00 10.91 ? CA GLY 14 A 1 ATOM 108 C C GLY 14 . . A 1 31.784 17.507 26.519 1.00 13.82 ? C GLY 14 A 1 ATOM 109 O O GLY 14 . . A 1 30.540 17.459 26.526 1.00 12.43 ? O GLY 14 A 1 ATOM 110 N N GLU 15 . . A 1 32.511 18.353 27.246 1.00 12.18 ? N GLU 15 A 1 ATOM 111 C CA GLU 15 . . A 1 31.885 19.251 28.169 1.00 13.37 ? CA GLU 15 A 1 ATOM 112 C C GLU 15 . . A 1 32.675 20.541 28.212 1.00 13.44 ? C GLU 15 A 1 ATOM 113 O O GLU 15 . . A 1 33.918 20.512 28.139 1.00 11.68 ? O GLU 15 A 1 ATOM 114 C CB GLU 15 . . A 1 31.955 18.585 29.514 1.00 16.38 ? CB GLU 15 A 1 ATOM 115 C CG GLU 15 . . A 1 31.160 19.175 30.617 1.00 20.75 ? CG GLU 15 A 1 ATOM 116 C CD GLU 15 . . A 1 30.988 18.128 31.732 1.00 22.61 ? CD GLU 15 A 1 ATOM 117 O OE1 GLU 15 . . A 1 30.231 17.132 31.558 1.00 24.56 ? OE1 GLU 15 A 1 ATOM 118 O OE2 GLU 15 . . A 1 31.675 18.255 32.749 1.00 22.88 ? OE2 GLU 15 A 1 ATOM 119 N N THR 16 . . A 1 31.962 21.662 28.166 1.00 10.94 ? N THR 16 A 1 ATOM 120 C CA THR 16 . . A 1 32.590 22.952 28.314 1.00 12.35 ? CA THR 16 A 1 ATOM 121 C C THR 16 . . A 1 31.657 23.748 29.154 1.00 11.69 ? C THR 16 A 1 ATOM 122 O O THR 16 . . A 1 30.560 23.313 29.424 1.00 9.43 ? O THR 16 A 1 ATOM 123 C CB THR 16 . . A 1 32.843 23.745 27.020 1.00 13.36 ? CB THR 16 A 1 ATOM 124 O OG1 THR 16 . . A 1 31.691 23.719 26.139 1.00 16.26 ? OG1 THR 16 A 1 ATOM 125 C CG2 THR 16 . . A 1 34.010 23.231 26.342 1.00 20.68 ? CG2 THR 16 A 1 ATOM 126 N N THR 17 . . A 1 32.102 24.933 29.549 1.00 12.87 ? N THR 17 A 1 ATOM 127 C CA THR 17 . . A 1 31.337 25.872 30.369 1.00 13.13 ? CA THR 17 A 1 ATOM 128 C C THR 17 . . A 1 31.442 27.293 29.794 1.00 15.23 ? C THR 17 A 1 ATOM 129 O O THR 17 . . A 1 32.280 27.575 28.937 1.00 12.64 ? O THR 17 A 1 ATOM 130 C CB THR 17 . . A 1 31.906 25.957 31.777 1.00 13.66 ? CB THR 17 A 1 ATOM 131 O OG1 THR 17 . . A 1 33.175 26.606 31.730 1.00 12.04 ? OG1 THR 17 A 1 ATOM 132 C CG2 THR 17 . . A 1 32.089 24.590 32.337 1.00 12.62 ? CG2 THR 17 A 1 ATOM 133 N N THR 18 . . A 1 30.560 28.182 30.238 1.00 13.46 ? N THR 18 A 1 ATOM 134 C CA THR 18 . . A 1 30.648 29.569 29.782 1.00 16.1 ? CA THR 18 A 1 ATOM 135 C C THR 18 . . A 1 30.183 30.439 30.924 1.00 15.95 ? C THR 18 A 1 ATOM 136 O O THR 18 . . A 1 29.659 29.918 31.883 1.00 16 ? O THR 18 A 1 ATOM 137 C CB THR 18 . . A 1 29.809 29.875 28.486 1.00 15.44 ? CB THR 18 A 1 ATOM 138 O OG1 THR 18 . . A 1 30.308 31.072 27.882 1.00 14.31 ? OG1 THR 18 A 1 ATOM 139 C CG2 THR 18 . . A 1 28.342 30.070 28.789 1.00 15.16 ? CG2 THR 18 A 1 ATOM 140 N N GLU 19 . . A 1 30.512 31.719 30.863 1.00 14.78 ? N GLU 19 A 1 ATOM 141 C CA GLU 19 . . A 1 30.112 32.696 31.870 1.00 18.12 ? CA GLU 19 A 1 ATOM 142 C C GLU 19 . . A 1 29.090 33.566 31.129 1.00 14.65 ? C GLU 19 A 1 ATOM 143 O O GLU 19 . . A 1 29.308 33.925 29.998 1.00 16.84 ? O GLU 19 A 1 ATOM 144 C CB GLU 19 . . A 1 31.332 33.552 32.303 1.00 22.39 ? CB GLU 19 A 1 ATOM 145 C CG GLU 19 . . A 1 31.413 33.990 33.814 1.00 28.69 ? CG GLU 19 A 1 ATOM 146 C CD GLU 19 . . A 1 30.348 35.085 34.267 1.00 35.12 ? CD GLU 19 A 1 ATOM 147 O OE1 GLU 19 . . A 1 29.864 35.904 33.419 1.00 35.81 ? OE1 GLU 19 A 1 ATOM 148 O OE2 GLU 19 . . A 1 30.010 35.143 35.495 1.00 33.84 ? OE2 GLU 19 A 1 ATOM 149 N N ALA 20 . . A 1 27.930 33.807 31.698 1.00 11.79 ? N ALA 20 A 1 ATOM 150 C CA ALA 20 . . A 1 26.954 34.653 31.011 1.00 11.11 ? CA ALA 20 A 1 ATOM 151 C C ALA 20 . . A 1 25.998 35.271 32.023 1.00 11.25 ? C ALA 20 A 1 ATOM 152 O O ALA 20 . . A 1 25.861 34.745 33.095 1.00 10.25 ? O ALA 20 A 1 ATOM 153 C CB ALA 20 . . A 1 26.175 33.859 29.917 1.00 10.3 ? CB ALA 20 A 1 ATOM 154 N N VAL 21 . . A 1 25.406 36.414 31.687 1.00 11.64 ? N VAL 21 A 1 ATOM 155 C CA VAL 21 . . A 1 24.428 37.125 32.548 1.00 13.5 ? CA VAL 21 A 1 ATOM 156 C C VAL 21 . . A 1 23.176 36.342 32.872 1.00 13.35 ? C VAL 21 A 1 ATOM 157 O O VAL 21 . . A 1 22.648 36.441 33.968 1.00 13.8 ? O VAL 21 A 1 ATOM 158 C CB VAL 21 . . A 1 23.894 38.488 31.924 1.00 15 ? CB VAL 21 A 1 ATOM 159 C CG1 VAL 21 . . A 1 24.715 39.622 32.402 1.00 13.17 ? CG1 VAL 21 A 1 ATOM 160 C CG2 VAL 21 . . A 1 23.842 38.429 30.361 1.00 13.88 ? CG2 VAL 21 A 1 ATOM 161 N N ASP 22 . . A 1 22.687 35.605 31.888 1.00 12.32 ? N ASP 22 A 1 ATOM 162 C CA ASP 22 . . A 1 21.526 34.808 32.082 1.00 10.39 ? CA ASP 22 A 1 ATOM 163 C C ASP 22 . . A 1 21.599 33.656 31.128 1.00 10.5 ? C ASP 22 A 1 ATOM 164 O O ASP 22 . . A 1 22.473 33.619 30.238 1.00 9.88 ? O ASP 22 A 1 ATOM 165 C CB ASP 22 . . A 1 20.243 35.635 31.899 1.00 11.05 ? CB ASP 22 A 1 ATOM 166 C CG ASP 22 . . A 1 20.069 36.160 30.520 1.00 12.87 ? CG ASP 22 A 1 ATOM 167 O OD1 ASP 22 . . A 1 20.821 35.774 29.607 1.00 16.26 ? OD1 ASP 22 A 1 ATOM 168 O OD2 ASP 22 . . A 1 19.146 36.972 30.319 1.00 16.47 ? OD2 ASP 22 A 1 ATOM 169 N N ALA 23 . . A 1 20.639 32.740 31.269 1.00 8.81 ? N ALA 23 A 1 ATOM 170 C CA ALA 23 . . A 1 20.561 31.551 30.430 1.00 6.96 ? CA ALA 23 A 1 ATOM 171 C C ALA 23 . . A 1 20.321 31.844 28.931 1.00 5.92 ? C ALA 23 A 1 ATOM 172 O O ALA 23 . . A 1 20.824 31.129 28.069 1.00 8.19 ? O ALA 23 A 1 ATOM 173 C CB ALA 23 . . A 1 19.503 30.664 30.975 1.00 6.19 ? CB ALA 23 A 1 ATOM 174 N N ALA 24 . . A 1 19.543 32.880 28.616 1.00 4.63 ? N ALA 24 A 1 ATOM 175 C CA ALA 24 . . A 1 19.237 33.239 27.218 1.00 5.79 ? CA ALA 24 A 1 ATOM 176 C C ALA 24 . . A 1 20.490 33.638 26.483 1.00 6.14 ? C ALA 24 A 1 ATOM 177 O O ALA 24 . . A 1 20.643 33.370 25.310 1.00 8.27 ? O ALA 24 A 1 ATOM 178 C CB ALA 24 . . A 1 18.162 34.389 27.146 1.00 5.79 ? CB ALA 24 A 1 ATOM 179 N N THR 25 . . A 1 21.411 34.253 27.198 1.00 7.31 ? N THR 25 A 1 ATOM 180 C CA THR 25 . . A 1 22.642 34.663 26.595 1.00 7.61 ? CA THR 25 A 1 ATOM 181 C C THR 25 . . A 1 23.567 33.440 26.482 1.00 8.29 ? C THR 25 A 1 ATOM 182 O O THR 25 . . A 1 24.190 33.275 25.431 1.00 7.36 ? O THR 25 A 1 ATOM 183 C CB THR 25 . . A 1 23.295 35.861 27.358 1.00 9.87 ? CB THR 25 A 1 ATOM 184 O OG1 THR 25 . . A 1 22.376 36.945 27.421 1.00 15.99 ? OG1 THR 25 A 1 ATOM 185 C CG2 THR 25 . . A 1 24.436 36.418 26.612 1.00 7.83 ? CG2 THR 25 A 1 ATOM 186 N N ALA 26 . . A 1 23.632 32.570 27.510 1.00 6.72 ? N ALA 26 A 1 ATOM 187 C CA ALA 26 . . A 1 24.499 31.366 27.438 1.00 9.64 ? CA ALA 26 A 1 ATOM 188 C C ALA 26 . . A 1 24.004 30.444 26.304 1.00 10.01 ? C ALA 26 A 1 ATOM 189 O O ALA 26 . . A 1 24.795 29.892 25.550 1.00 10.49 ? O ALA 26 A 1 ATOM 190 C CB ALA 26 . . A 1 24.554 30.606 28.803 1.00 6.87 ? CB ALA 26 A 1 ATOM 191 N N GLU 27 . . A 1 22.691 30.378 26.130 1.00 11.53 ? N GLU 27 A 1 ATOM 192 C CA GLU 27 . . A 1 22.101 29.590 25.062 1.00 13.51 ? CA GLU 27 A 1 ATOM 193 C C GLU 27 . . A 1 22.566 30.053 23.656 1.00 13.78 ? C GLU 27 A 1 ATOM 194 O O GLU 27 . . A 1 22.766 29.254 22.743 1.00 12.47 ? O GLU 27 A 1 ATOM 195 C CB GLU 27 . . A 1 20.587 29.689 25.128 1.00 15.82 ? CB GLU 27 A 1 ATOM 196 C CG GLU 27 . . A 1 19.983 28.615 24.307 1.00 21.36 ? CG GLU 27 A 1 ATOM 197 C CD GLU 27 . . A 1 18.724 29.052 23.663 1.00 23.07 ? CD GLU 27 A 1 ATOM 198 O OE1 GLU 27 . . A 1 17.994 29.851 24.306 1.00 25.94 ? OE1 GLU 27 A 1 ATOM 199 O OE2 GLU 27 . . A 1 18.462 28.615 22.521 1.00 23.21 ? OE2 GLU 27 A 1 ATOM 200 N N LYS 28 . . A 1 22.706 31.360 23.469 1.00 15.31 ? N LYS 28 A 1 ATOM 201 C CA LYS 28 . . A 1 23.180 31.932 22.177 1.00 13.12 ? CA LYS 28 A 1 ATOM 202 C C LYS 28 . . A 1 24.673 31.606 21.915 1.00 9.68 ? C LYS 28 A 1 ATOM 203 O O LYS 28 . . A 1 25.086 31.328 20.783 1.00 8.78 ? O LYS 28 A 1 ATOM 204 C CB LYS 28 . . A 1 23.016 33.469 22.176 1.00 14.23 ? CB LYS 28 A 1 ATOM 205 C CG LYS 28 . . A 1 21.731 34.012 21.531 1.00 17.45 ? CG LYS 28 A 1 ATOM 206 C CD LYS 28 . . A 1 20.541 34.029 22.467 1.00 18.36 ? CD LYS 28 A 1 ATOM 207 C CE LYS 28 . . A 1 19.944 32.644 22.755 1.00 18.63 ? CE LYS 28 A 1 ATOM 208 N NZ LYS 28 . . A 1 18.765 32.791 23.728 1.00 17.32 ? NZ LYS 28 A 1 ATOM 209 N N VAL 29 . . A 1 25.471 31.760 22.968 1.00 8.13 ? N VAL 29 A 1 ATOM 210 C CA VAL 29 . . A 1 26.885 31.515 22.924 1.00 7.52 ? CA VAL 29 A 1 ATOM 211 C C VAL 29 . . A 1 27.147 30.039 22.603 1.00 6.4 ? C VAL 29 A 1 ATOM 212 O O VAL 29 . . A 1 27.990 29.702 21.779 1.00 6.66 ? O VAL 29 A 1 ATOM 213 C CB VAL 29 . . A 1 27.486 31.891 24.303 1.00 7.57 ? CB VAL 29 A 1 ATOM 214 C CG1 VAL 29 . . A 1 28.899 31.370 24.409 1.00 7.89 ? CG1 VAL 29 A 1 ATOM 215 C CG2 VAL 29 . . A 1 27.458 33.433 24.518 1.00 6.16 ? CG2 VAL 29 A 1 ATOM 216 N N PHE 30 . . A 1 26.469 29.154 23.332 1.00 7.49 ? N PHE 30 A 1 ATOM 217 C CA PHE 30 . . A 1 26.606 27.707 23.121 1.00 7.01 ? CA PHE 30 A 1 ATOM 218 C C PHE 30 . . A 1 26.136 27.212 21.756 1.00 7.21 ? C PHE 30 A 1 ATOM 219 O O PHE 30 . . A 1 26.792 26.404 21.128 1.00 6.86 ? O PHE 30 A 1 ATOM 220 C CB PHE 30 . . A 1 25.893 26.960 24.228 1.00 7 ? CB PHE 30 A 1 ATOM 221 C CG PHE 30 . . A 1 26.665 26.936 25.514 1.00 6.05 ? CG PHE 30 A 1 ATOM 222 C CD1 PHE 30 . . A 1 28.066 26.954 25.508 1.00 4.97 ? CD1 PHE 30 A 1 ATOM 223 C CD2 PHE 30 . . A 1 26.001 26.842 26.735 1.00 4.7 ? CD2 PHE 30 A 1 ATOM 224 C CE1 PHE 30 . . A 1 28.786 26.873 26.704 1.00 3.77 ? CE1 PHE 30 A 1 ATOM 225 C CE2 PHE 30 . . A 1 26.724 26.763 27.921 1.00 4.13 ? CE2 PHE 30 A 1 ATOM 226 C CZ PHE 30 . . A 1 28.118 26.780 27.893 1.00 2.96 ? CZ PHE 30 A 1 ATOM 227 N N LYS 31 . . A 1 25.007 27.737 21.289 1.00 9.22 ? N LYS 31 A 1 ATOM 228 C CA LYS 31 . . A 1 24.465 27.362 20.003 1.00 9.74 ? CA LYS 31 A 1 ATOM 229 C C LYS 31 . . A 1 25.468 27.769 18.973 1.00 10.79 ? C LYS 31 A 1 ATOM 230 O O LYS 31 . . A 1 25.726 27.029 18.067 1.00 11.32 ? O LYS 31 A 1 ATOM 231 C CB LYS 31 . . A 1 23.164 28.080 19.739 1.00 10.71 ? CB LYS 31 A 1 ATOM 232 C CG LYS 31 . . A 1 21.959 27.448 20.394 1.00 15 ? CG LYS 31 A 1 ATOM 233 C CD LYS 31 . . A 1 21.142 26.655 19.377 1.00 18.28 ? CD LYS 31 A 1 ATOM 234 C CE LYS 31 . . A 1 19.630 26.666 19.692 1.00 20.79 ? CE LYS 31 A 1 ATOM 235 N NZ LYS 31 . . A 1 19.282 26.112 21.023 1.00 19.71 ? NZ LYS 31 A 1 ATOM 236 N N GLN 32 . . A 1 26.018 28.963 19.088 1.00 9.07 ? N GLN 32 A 1 ATOM 237 C CA GLN 32 . . A 1 27.009 29.365 18.127 1.00 10.35 ? CA GLN 32 A 1 ATOM 238 C C GLN 32 . . A 1 28.242 28.433 18.223 1.00 9.02 ? C GLN 32 A 1 ATOM 239 O O GLN 32 . . A 1 28.852 28.088 17.218 1.00 8.6 ? O GLN 32 A 1 ATOM 240 C CB GLN 32 . . A 1 27.401 30.823 18.374 1.00 11.61 ? CB GLN 32 A 1 ATOM 241 C CG GLN 32 . . A 1 28.527 31.312 17.476 1.00 11.88 ? CG GLN 32 A 1 ATOM 242 C CD GLN 32 . . A 1 28.791 32.813 17.645 1.00 13.83 ? CD GLN 32 A 1 ATOM 243 O OE1 GLN 32 . . A 1 28.586 33.364 18.726 1.00 15.61 ? OE1 GLN 32 A 1 ATOM 244 N NE2 GLN 32 . . A 1 29.172 33.478 16.571 1.00 12.31 ? NE2 GLN 32 A 1 ATOM 245 N N TYR 33 . . A 1 28.656 28.118 19.451 1.00 8.39 ? N TYR 33 A 1 ATOM 246 C CA TYR 33 . . A 1 29.773 27.206 19.679 1.00 6.4 ? CA TYR 33 A 1 ATOM 247 C C TYR 33 . . A 1 29.509 25.862 18.941 1.00 5.87 ? C TYR 33 A 1 ATOM 248 O O TYR 33 . . A 1 30.320 25.372 18.149 1.00 4.8 ? O TYR 33 A 1 ATOM 249 C CB TYR 33 . . A 1 29.946 27.000 21.178 1.00 6.67 ? CB TYR 33 A 1 ATOM 250 C CG TYR 33 . . A 1 31.015 25.993 21.502 1.00 6.95 ? CG TYR 33 A 1 ATOM 251 C CD1 TYR 33 . . A 1 32.355 26.338 21.387 1.00 7.21 ? CD1 TYR 33 A 1 ATOM 252 C CD2 TYR 33 . . A 1 30.689 24.686 21.899 1.00 6.38 ? CD2 TYR 33 A 1 ATOM 253 C CE1 TYR 33 . . A 1 33.374 25.417 21.669 1.00 9.67 ? CE1 TYR 33 A 1 ATOM 254 C CE2 TYR 33 . . A 1 31.674 23.754 22.177 1.00 6.66 ? CE2 TYR 33 A 1 ATOM 255 C CZ TYR 33 . . A 1 33.027 24.125 22.072 1.00 8.46 ? CZ TYR 33 A 1 ATOM 256 O OH TYR 33 . . A 1 34.039 23.263 22.408 1.00 9.4 ? OH TYR 33 A 1 ATOM 257 N N ALA 34 . . A 1 28.338 25.291 19.178 1.00 7.5 ? N ALA 34 A 1 ATOM 258 C CA ALA 34 . . A 1 27.920 24.046 18.545 1.00 8.91 ? CA ALA 34 A 1 ATOM 259 C C ALA 34 . . A 1 27.949 24.186 17.057 1.00 10.19 ? C ALA 34 A 1 ATOM 260 O O ALA 34 . . A 1 28.450 23.338 16.372 1.00 9.37 ? O ALA 34 A 1 ATOM 261 C CB ALA 34 . . A 1 26.496 23.710 18.955 1.00 7.87 ? CB ALA 34 A 1 ATOM 262 N N ASN 35 . . A 1 27.384 25.279 16.574 1.00 11.9 ? N ASN 35 A 1 ATOM 263 C CA ASN 35 . . A 1 27.274 25.513 15.161 1.00 14.15 ? CA ASN 35 A 1 ATOM 264 C C ASN 35 . . A 1 28.633 25.557 14.477 1.00 13.33 ? C ASN 35 A 1 ATOM 265 O O ASN 35 . . A 1 28.846 24.927 13.425 1.00 10.58 ? O ASN 35 A 1 ATOM 266 C CB ASN 35 . . A 1 26.487 26.810 14.914 1.00 20.29 ? CB ASN 35 A 1 ATOM 267 C CG ASN 35 . . A 1 24.932 26.584 14.787 1.00 23.22 ? CG ASN 35 A 1 ATOM 268 O OD1 ASN 35 . . A 1 24.309 27.068 13.800 1.00 26.74 ? OD1 ASN 35 A 1 ATOM 269 N ND2 ASN 35 . . A 1 24.299 25.919 15.788 1.00 21.89 ? ND2 ASN 35 A 1 ATOM 270 N N ASP 36 . . A 1 29.550 26.286 15.097 1.00 10.96 ? N ASP 36 A 1 ATOM 271 C CA ASP 36 . . A 1 30.915 26.410 14.554 1.00 14.21 ? CA ASP 36 A 1 ATOM 272 C C ASP 36 . . A 1 31.675 25.089 14.557 1.00 9.94 ? C ASP 36 A 1 ATOM 273 O O ASP 36 . . A 1 32.637 24.933 13.842 1.00 11.88 ? O ASP 36 A 1 ATOM 274 C CB ASP 36 . . A 1 31.737 27.446 15.334 1.00 13.3 ? CB ASP 36 A 1 ATOM 275 C CG ASP 36 . . A 1 31.270 28.892 15.089 1.00 19.45 ? CG ASP 36 A 1 ATOM 276 O OD1 ASP 36 . . A 1 30.426 29.168 14.164 1.00 17.91 ? OD1 ASP 36 A 1 ATOM 277 O OD2 ASP 36 . . A 1 31.807 29.761 15.834 1.00 18.68 ? OD2 ASP 36 A 1 ATOM 278 N N ASN 37 . . A 1 31.237 24.154 15.379 1.00 10.35 ? N ASN 37 A 1 ATOM 279 C CA ASN 37 . . A 1 31.910 22.848 15.442 1.00 10.08 ? CA ASN 37 A 1 ATOM 280 C C ASN 37 . . A 1 31.204 21.703 14.705 1.00 8.66 ? C ASN 37 A 1 ATOM 281 O O ASN 37 . . A 1 31.499 20.533 14.960 1.00 10.48 ? O ASN 37 A 1 ATOM 282 C CB ASN 37 . . A 1 32.217 22.467 16.889 1.00 9.61 ? CB ASN 37 A 1 ATOM 283 C CG ASN 37 . . A 1 33.232 23.388 17.496 1.00 10.43 ? CG ASN 37 A 1 ATOM 284 O OD1 ASN 37 . . A 1 34.434 23.277 17.242 1.00 10.4 ? OD1 ASN 37 A 1 ATOM 285 N ND2 ASN 37 . . A 1 32.760 24.275 18.360 1.00 10.05 ? ND2 ASN 37 A 1 ATOM 286 N N GLY 38 . . A 1 30.255 22.076 13.847 1.00 7.27 ? N GLY 38 A 1 ATOM 287 C CA GLY 38 . . A 1 29.514 21.139 13.029 1.00 9.93 ? CA GLY 38 A 1 ATOM 288 C C GLY 38 . . A 1 28.423 20.349 13.682 1.00 9.26 ? C GLY 38 A 1 ATOM 289 O O GLY 38 . . A 1 27.981 19.401 13.076 1.00 10.47 ? O GLY 38 A 1 ATOM 290 N N VAL 39 . . A 1 28.018 20.735 14.895 1.00 9.93 ? N VAL 39 A 1 ATOM 291 C CA VAL 39 . . A 1 26.982 20.057 15.673 1.00 11.05 ? CA VAL 39 A 1 ATOM 292 C C VAL 39 . . A 1 25.623 20.694 15.351 1.00 13.05 ? C VAL 39 A 1 ATOM 293 O O VAL 39 . . A 1 25.519 21.922 15.147 1.00 13.46 ? O VAL 39 A 1 ATOM 294 C CB VAL 39 . . A 1 27.256 20.156 17.179 1.00 11.99 ? CB VAL 39 A 1 ATOM 295 C CG1 VAL 39 . . A 1 26.190 19.386 17.992 1.00 11.01 ? CG1 VAL 39 A 1 ATOM 296 C CG2 VAL 39 . . A 1 28.618 19.623 17.474 1.00 12.09 ? CG2 VAL 39 A 1 ATOM 297 N N ASP 40 . . A 1 24.627 19.823 15.237 1.00 12.8 ? N ASP 40 A 1 ATOM 298 C CA ASP 40 . . A 1 23.273 20.165 14.911 1.00 16.78 ? CA ASP 40 A 1 ATOM 299 C C ASP 40 . . A 1 22.364 19.106 15.560 1.00 16.32 ? C ASP 40 A 1 ATOM 300 O O ASP 40 . . A 1 22.057 18.080 14.952 1.00 17.59 ? O ASP 40 A 1 ATOM 301 C CB ASP 40 . . A 1 23.133 20.098 13.390 1.00 19.31 ? CB ASP 40 A 1 ATOM 302 C CG ASP 40 . . A 1 21.922 20.848 12.870 1.00 21.54 ? CG ASP 40 A 1 ATOM 303 O OD1 ASP 40 . . A 1 21.056 21.312 13.659 1.00 21.98 ? OD1 ASP 40 A 1 ATOM 304 O OD2 ASP 40 . . A 1 21.855 20.980 11.621 1.00 27 ? OD2 ASP 40 A 1 ATOM 305 N N GLY 41 . . A 1 21.933 19.353 16.786 1.00 15.38 ? N GLY 41 A 1 ATOM 306 C CA GLY 41 . . A 1 21.070 18.388 17.442 1.00 14.55 ? CA GLY 41 A 1 ATOM 307 C C GLY 41 . . A 1 19.901 18.972 18.209 1.00 13.77 ? C GLY 41 A 1 ATOM 308 O O GLY 41 . . A 1 19.433 20.086 17.910 1.00 14.74 ? O GLY 41 A 1 ATOM 309 N N GLU 42 . . A 1 19.370 18.175 19.131 1.00 14.03 ? N GLU 42 A 1 ATOM 310 C CA GLU 42 . . A 1 18.281 18.573 20.025 1.00 15.15 ? CA GLU 42 A 1 ATOM 311 C C GLU 42 . . A 1 18.921 19.078 21.289 1.00 13.42 ? C GLU 42 A 1 ATOM 312 O O GLU 42 . . A 1 19.965 18.538 21.727 1.00 9.64 ? O GLU 42 A 1 ATOM 313 C CB GLU 42 . . A 1 17.322 17.413 20.322 1.00 20.68 ? CB GLU 42 A 1 ATOM 314 C CG GLU 42 . . A 1 16.345 17.122 19.126 1.00 26.2 ? CG GLU 42 A 1 ATOM 315 C CD GLU 42 . . A 1 15.372 15.922 19.367 1.00 32.15 ? CD GLU 42 A 1 ATOM 316 O OE1 GLU 42 . . A 1 15.872 14.870 19.871 1.00 32.35 ? OE1 GLU 42 A 1 ATOM 317 O OE2 GLU 42 . . A 1 14.131 16.030 19.037 1.00 31.5 ? OE2 GLU 42 A 1 ATOM 318 N N TRP 43 . . A 1 18.309 20.141 21.827 1.00 10.4 ? N TRP 43 A 1 ATOM 319 C CA TRP 43 . . A 1 18.773 20.830 23.024 1.00 8.43 ? CA TRP 43 A 1 ATOM 320 C C TRP 43 . . A 1 17.801 20.725 24.189 1.00 9.38 ? C TRP 43 A 1 ATOM 321 O O TRP 43 . . A 1 16.599 20.589 24.004 1.00 10.29 ? O TRP 43 A 1 ATOM 322 C CB TRP 43 . . A 1 18.916 22.349 22.770 1.00 8.33 ? CB TRP 43 A 1 ATOM 323 C CG TRP 43 . . A 1 19.989 22.746 21.842 1.00 7.08 ? CG TRP 43 A 1 ATOM 324 C CD1 TRP 43 . . A 1 19.989 22.613 20.492 1.00 8.75 ? CD1 TRP 43 A 1 ATOM 325 C CD2 TRP 43 . . A 1 21.244 23.292 22.191 1.00 7.08 ? CD2 TRP 43 A 1 ATOM 326 N NE1 TRP 43 . . A 1 21.189 23.036 19.961 1.00 5.66 ? NE1 TRP 43 A 1 ATOM 327 C CE2 TRP 43 . . A 1 21.986 23.454 20.988 1.00 7.08 ? CE2 TRP 43 A 1 ATOM 328 C CE3 TRP 43 . . A 1 21.832 23.656 23.393 1.00 7.63 ? CE3 TRP 43 A 1 ATOM 329 C CZ2 TRP 43 . . A 1 23.285 23.970 20.963 1.00 7 ? CZ2 TRP 43 A 1 ATOM 330 C CZ3 TRP 43 . . A 1 23.098 24.165 23.376 1.00 7.78 ? CZ3 TRP 43 A 1 ATOM 331 C CH2 TRP 43 . . A 1 23.826 24.318 22.161 1.00 7.62 ? CH2 TRP 43 A 1 ATOM 332 N N THR 44 . . A 1 18.341 20.860 25.397 1.00 6.73 ? N THR 44 A 1 ATOM 333 C CA THR 44 . . A 1 17.568 20.872 26.600 1.00 7.41 ? CA THR 44 A 1 ATOM 334 C C THR 44 . . A 1 18.370 21.803 27.458 1.00 7.32 ? C THR 44 A 1 ATOM 335 O O THR 44 . . A 1 19.564 22.051 27.162 1.00 8.3 ? O THR 44 A 1 ATOM 336 C CB THR 44 . . A 1 17.477 19.475 27.325 1.00 6.34 ? CB THR 44 A 1 ATOM 337 O OG1 THR 44 . . A 1 18.768 19.116 27.844 1.00 8.74 ? OG1 THR 44 A 1 ATOM 338 C CG2 THR 44 . . A 1 16.965 18.331 26.382 1.00 4.42 ? CG2 THR 44 A 1 ATOM 339 N N TYR 45 . . A 1 17.707 22.422 28.434 1.00 6.33 ? N TYR 45 A 1 ATOM 340 C CA TYR 45 . . A 1 18.383 23.292 29.382 1.00 6.58 ? CA TYR 45 A 1 ATOM 341 C C TYR 45 . . A 1 17.795 22.951 30.738 1.00 6.24 ? C TYR 45 A 1 ATOM 342 O O TYR 45 . . A 1 16.594 22.894 30.859 1.00 8.16 ? O TYR 45 A 1 ATOM 343 C CB TYR 45 . . A 1 18.153 24.791 29.123 1.00 6.32 ? CB TYR 45 A 1 ATOM 344 C CG TYR 45 . . A 1 18.630 25.646 30.300 1.00 7.32 ? CG TYR 45 A 1 ATOM 345 C CD1 TYR 45 . . A 1 19.993 25.696 30.649 1.00 6 ? CD1 TYR 45 A 1 ATOM 346 C CD2 TYR 45 . . A 1 17.716 26.386 31.095 1.00 7.75 ? CD2 TYR 45 A 1 ATOM 347 C CE1 TYR 45 . . A 1 20.434 26.427 31.704 1.00 6.17 ? CE1 TYR 45 A 1 ATOM 348 C CE2 TYR 45 . . A 1 18.165 27.134 32.159 1.00 8.06 ? CE2 TYR 45 A 1 ATOM 349 C CZ TYR 45 . . A 1 19.531 27.144 32.461 1.00 6.37 ? CZ TYR 45 A 1 ATOM 350 O OH TYR 45 . . A 1 20.003 27.846 33.547 1.00 7.74 ? OH TYR 45 A 1 ATOM 351 N N ASP 46 . . A 1 18.637 22.717 31.736 1.00 6.35 ? N ASP 46 A 1 ATOM 352 C CA ASP 46 . . A 1 18.189 22.395 33.084 1.00 6.11 ? CA ASP 46 A 1 ATOM 353 C C ASP 46 . . A 1 18.762 23.422 34.046 1.00 7.28 ? C ASP 46 A 1 ATOM 354 O O ASP 46 . . A 1 19.956 23.402 34.423 1.00 4.29 ? O ASP 46 A 1 ATOM 355 C CB ASP 46 . . A 1 18.608 20.963 33.468 1.00 7.79 ? CB ASP 46 A 1 ATOM 356 C CG ASP 46 . . A 1 18.147 20.542 34.888 1.00 7.44 ? CG ASP 46 A 1 ATOM 357 O OD1 ASP 46 . . A 1 17.386 21.232 35.591 1.00 5 ? OD1 ASP 46 A 1 ATOM 358 O OD2 ASP 46 . . A 1 18.551 19.448 35.270 1.00 9.02 ? OD2 ASP 46 A 1 ATOM 359 N N ASP 47 . . A 1 17.863 24.323 34.417 1.00 6.68 ? N ASP 47 A 1 ATOM 360 C CA ASP 47 . . A 1 18.172 25.408 35.266 1.00 8.65 ? CA ASP 47 A 1 ATOM 361 C C ASP 47 . . A 1 18.635 24.975 36.607 1.00 10.53 ? C ASP 47 A 1 ATOM 362 O O ASP 47 . . A 1 19.331 25.709 37.256 1.00 10.1 ? O ASP 47 A 1 ATOM 363 C CB ASP 47 . . A 1 16.952 26.264 35.444 1.00 9.98 ? CB ASP 47 A 1 ATOM 364 C CG ASP 47 . . A 1 17.294 27.588 36.038 1.00 13.07 ? CG ASP 47 A 1 ATOM 365 O OD1 ASP 47 . . A 1 18.182 28.307 35.517 1.00 11.85 ? OD1 ASP 47 A 1 ATOM 366 O OD2 ASP 47 . . A 1 16.710 27.874 37.084 1.00 14.99 ? OD2 ASP 47 A 1 ATOM 367 N N ALA 48 . . A 1 18.101 23.853 37.083 1.00 10.72 ? N ALA 48 A 1 ATOM 368 C CA ALA 48 . . A 1 18.486 23.283 38.379 1.00 9.53 ? CA ALA 48 A 1 ATOM 369 C C ALA 48 . . A 1 19.959 22.961 38.447 1.00 8.82 ? C ALA 48 A 1 ATOM 370 O O ALA 48 . . A 1 20.523 22.904 39.507 1.00 10.62 ? O ALA 48 A 1 ATOM 371 C CB ALA 48 . . A 1 17.677 22.025 38.647 1.00 11.11 ? CB ALA 48 A 1 ATOM 372 N N THR 49 . . A 1 20.603 22.757 37.316 1.00 9.51 ? N THR 49 A 1 ATOM 373 C CA THR 49 . . A 1 22.029 22.470 37.333 1.00 8.4 ? CA THR 49 A 1 ATOM 374 C C THR 49 . . A 1 22.748 23.435 36.395 1.00 7.98 ? C THR 49 A 1 ATOM 375 O O THR 49 . . A 1 23.941 23.324 36.212 1.00 9.23 ? O THR 49 A 1 ATOM 376 C CB THR 49 . . A 1 22.345 20.975 36.913 1.00 8.34 ? CB THR 49 A 1 ATOM 377 O OG1 THR 49 . . A 1 22.050 20.810 35.525 1.00 6.78 ? OG1 THR 49 A 1 ATOM 378 C CG2 THR 49 . . A 1 21.457 19.962 37.702 1.00 6.32 ? CG2 THR 49 A 1 ATOM 379 N N LYS 50 . . A 1 22.009 24.371 35.800 1.00 7.05 ? N LYS 50 A 1 ATOM 380 C CA LYS 50 . . A 1 22.552 25.343 34.873 1.00 8.49 ? CA LYS 50 A 1 ATOM 381 C C LYS 50 . . A 1 23.219 24.646 33.689 1.00 8.72 ? C LYS 50 A 1 ATOM 382 O O LYS 50 . . A 1 24.189 25.166 33.141 1.00 8.51 ? O LYS 50 A 1 ATOM 383 C CB LYS 50 . . A 1 23.573 26.291 35.570 1.00 11.17 ? CB LYS 50 A 1 ATOM 384 C CG LYS 50 . . A 1 23.028 27.095 36.711 1.00 10.11 ? CG LYS 50 A 1 ATOM 385 C CD LYS 50 . . A 1 21.867 27.977 36.252 1.00 13.37 ? CD LYS 50 A 1 ATOM 386 C CE LYS 50 . . A 1 21.143 28.680 37.483 1.00 12.12 ? CE LYS 50 A 1 ATOM 387 N NZ LYS 50 . . A 1 20.184 29.770 37.143 1.00 15.16 ? NZ LYS 50 A 1 ATOM 388 N N THR 51 . . A 1 22.654 23.514 33.255 1.00 7.92 ? N THR 51 A 1 ATOM 389 C CA THR 51 . . A 1 23.221 22.742 32.156 1.00 7.95 ? CA THR 51 A 1 ATOM 390 C C THR 51 . . A 1 22.435 22.672 30.858 1.00 5.18 ? C THR 51 A 1 ATOM 391 O O THR 51 . . A 1 21.235 22.535 30.854 1.00 3.35 ? O THR 51 A 1 ATOM 392 C CB THR 51 . . A 1 23.549 21.266 32.600 1.00 8.94 ? CB THR 51 A 1 ATOM 393 O OG1 THR 51 . . A 1 24.412 21.311 33.730 1.00 10.06 ? OG1 THR 51 A 1 ATOM 394 C CG2 THR 51 . . A 1 24.324 20.498 31.477 1.00 11.18 ? CG2 THR 51 A 1 ATOM 395 N N PHE 52 . . A 1 23.152 22.808 29.756 1.00 3.88 ? N PHE 52 A 1 ATOM 396 C CA PHE 52 . . A 1 22.568 22.724 28.431 1.00 5.35 ? CA PHE 52 A 1 ATOM 397 C C PHE 52 . . A 1 23.139 21.448 27.853 1.00 5.94 ? C PHE 52 A 1 ATOM 398 O O PHE 52 . . A 1 24.298 21.110 28.112 1.00 7.6 ? O PHE 52 A 1 ATOM 399 C CB PHE 52 . . A 1 23.077 23.828 27.506 1.00 4.56 ? CB PHE 52 A 1 ATOM 400 C CG PHE 52 . . A 1 22.484 25.155 27.766 1.00 5.8 ? CG PHE 52 A 1 ATOM 401 C CD1 PHE 52 . . A 1 22.962 25.955 28.824 1.00 6.35 ? CD1 PHE 52 A 1 ATOM 402 C CD2 PHE 52 . . A 1 21.488 25.630 26.943 1.00 6.87 ? CD2 PHE 52 A 1 ATOM 403 C CE1 PHE 52 . . A 1 22.460 27.242 29.066 1.00 6.65 ? CE1 PHE 52 A 1 ATOM 404 C CE2 PHE 52 . . A 1 20.946 26.900 27.152 1.00 7.62 ? CE2 PHE 52 A 1 ATOM 405 C CZ PHE 52 . . A 1 21.438 27.729 28.226 1.00 7.28 ? CZ PHE 52 A 1 ATOM 406 N N THR 53 . . A 1 22.359 20.748 27.052 1.00 5.79 ? N THR 53 A 1 ATOM 407 C CA THR 53 . . A 1 22.885 19.561 26.411 1.00 5.92 ? CA THR 53 A 1 ATOM 408 C C THR 53 . . A 1 22.419 19.621 24.955 1.00 5.65 ? C THR 53 A 1 ATOM 409 O O THR 53 . . A 1 21.309 20.087 24.688 1.00 6.81 ? O THR 53 A 1 ATOM 410 C CB THR 53 . . A 1 22.400 18.226 27.067 1.00 5.16 ? CB THR 53 A 1 ATOM 411 O OG1 THR 53 . . A 1 21.054 17.997 26.672 1.00 9.4 ? OG1 THR 53 A 1 ATOM 412 C CG2 THR 53 . . A 1 22.407 18.291 28.569 1.00 5.06 ? CG2 THR 53 A 1 ATOM 413 N N VAL 54 . . A 1 23.285 19.248 24.008 1.00 5.98 ? N VAL 54 A 1 ATOM 414 C CA VAL 54 . . A 1 22.856 19.172 22.598 1.00 5.44 ? CA VAL 54 A 1 ATOM 415 C C VAL 54 . . A 1 23.112 17.708 22.184 1.00 4.77 ? C VAL 54 A 1 ATOM 416 O O VAL 54 . . A 1 24.161 17.151 22.491 1.00 3.99 ? O VAL 54 A 1 ATOM 417 C CB VAL 54 . . A 1 23.576 20.167 21.671 1.00 3.09 ? CB VAL 54 A 1 ATOM 418 C CG1 VAL 54 . . A 1 25.091 20.092 21.843 1.00 3.65 ? CG1 VAL 54 A 1 ATOM 419 C CG2 VAL 54 . . A 1 23.136 19.922 20.206 1.00 5.1 ? CG2 VAL 54 A 1 ATOM 420 N N THR 55 . . A 1 22.210 17.134 21.421 1.00 5.48 ? N THR 55 A 1 ATOM 421 C CA THR 55 . . A 1 22.364 15.731 21.085 1.00 6.69 ? CA THR 55 A 1 ATOM 422 C C THR 55 . . A 1 22.039 15.472 19.632 1.00 8.52 ? C THR 55 A 1 ATOM 423 O O THR 55 . . A 1 20.995 15.860 19.189 1.00 12.3 ? O THR 55 A 1 ATOM 424 C CB THR 55 . . A 1 21.406 14.955 21.979 1.00 5.3 ? CB THR 55 A 1 ATOM 425 O OG1 THR 55 . . A 1 21.786 15.194 23.326 1.00 4.67 ? OG1 THR 55 A 1 ATOM 426 C CG2 THR 55 . . A 1 21.441 13.470 21.755 1.00 6 ? CG2 THR 55 A 1 ATOM 427 N N GLU 56 . . A 1 22.905 14.843 18.864 1.00 8.91 ? N GLU 56 A 1 ATOM 428 C CA GLU 56 . . A 1 22.553 14.567 17.468 1.00 13.22 ? CA GLU 56 A 1 ATOM 429 C C GLU 56 . . A 1 22.022 13.143 17.330 1.00 13.01 ? C GLU 56 A 1 ATOM 430 O O GLU 56 . . A 1 22.353 12.301 18.190 1.00 14.55 ? O GLU 56 A 1 ATOM 431 C CB GLU 56 . . A 1 23.736 14.723 16.538 1.00 13.01 ? CB GLU 56 A 1 ATOM 432 C CG GLU 56 . . A 1 24.277 16.065 16.470 1.00 14.87 ? CG GLU 56 A 1 ATOM 433 C CD GLU 56 . . A 1 25.430 16.161 15.494 1.00 15.68 ? CD GLU 56 A 1 ATOM 434 O OE1 GLU 56 . . A 1 26.403 15.371 15.576 1.00 17.54 ? OE1 GLU 56 A 1 ATOM 435 O OE2 GLU 56 . . A 1 25.381 17.081 14.664 1.00 18.6 ? OE2 GLU 56 A 1 ATOM 436 O OXT GLU 56 . . A 1 21.296 12.892 16.369 1.00 15.04 ? OXT GLU 56 A 1 HETATM 437 O O HOH . . . B 2 20.045 17.338 24.112 1.00 3.04 ? O HOH 57 A 1 HETATM 438 O O HOH . . . B 2 29.284 15.933 16.005 1.00 3.9 ? O HOH 58 A 1 HETATM 439 O O HOH . . . B 2 30.968 17.869 15.018 0.94 11.86 ? O HOH 59 A 1 HETATM 440 O O HOH . . . B 2 36.384 21.652 27.812 0.96 15.46 ? O HOH 60 A 1 HETATM 441 O O HOH . . . B 2 17.058 34.117 30.636 0.91 16.69 ? O HOH 61 A 1 HETATM 442 O O HOH . . . B 2 27.844 16.414 13.404 1.00 23.36 ? O HOH 62 A 1 HETATM 443 O O HOH . . . B 2 18.404 38.643 27.967 1.00 23.63 ? O HOH 63 A 1 HETATM 444 O O HOH . . . B 2 19.968 31.460 34.797 1.00 23.75 ? O HOH 64 A 1 HETATM 445 O O HOH . . . B 2 18.201 18.566 37.695 0.95 22.19 ? O HOH 65 A 1 HETATM 446 O O HOH . . . B 2 28.632 36.880 26.524 1.00 24.51 ? O HOH 66 A 1 HETATM 447 O O HOH . . . B 2 24.320 18.322 34.892 0.95 23.33 ? O HOH 67 A 1 HETATM 448 O O HOH . . . B 2 34.515 20.297 15.278 0.95 24.44 ? O HOH 68 A 1 HETATM 449 O O HOH . . . B 2 25.264 17.638 11.962 1.00 26.96 ? O HOH 69 A 1 HETATM 450 O O HOH . . . B 2 27.030 30.620 14.393 1.00 30.28 ? O HOH 70 A 1 HETATM 451 O O HOH . . . B 2 34.649 12.834 25.632 0.98 31.24 ? O HOH 71 A 1 HETATM 452 O O HOH . . . B 2 18.195 33.437 33.740 0.88 30.66 ? O HOH 72 A 1 HETATM 453 O O HOH . . . B 2 15.996 28.545 27.866 1.00 38.23 ? O HOH 73 A 1 HETATM 454 O O HOH . . . B 2 22.964 13.047 25.143 0.94 34.64 ? O HOH 74 A 1 HETATM 455 O O HOH . . . B 2 36.309 21.652 20.246 1.00 43.01 ? O HOH 75 A 1 HETATM 456 O O HOH . . . B 2 15.334 21.462 20.777 0.91 37.63 ? O HOH 76 A 1 # loop_ _pdbx_poly_seq_scheme.asym_id _pdbx_poly_seq_scheme.entity_id _pdbx_poly_seq_scheme.seq_id _pdbx_poly_seq_scheme.mon_id _pdbx_poly_seq_scheme.ndb_seq_num _pdbx_poly_seq_scheme.pdb_seq_num _pdbx_poly_seq_scheme.auth_seq_num _pdbx_poly_seq_scheme.pdb_mon_id _pdbx_poly_seq_scheme.auth_mon_id _pdbx_poly_seq_scheme.pdb_strand_id _pdbx_poly_seq_scheme.pdb_ins_code _pdbx_poly_seq_scheme.hetero A 1 1 MET 1 1 1 MET MET A . n A 1 2 THR 2 2 2 THR THR A . n A 1 3 TYR 3 3 3 TYR TYR A . n A 1 4 LYS 4 4 4 LYS LYS A . n A 1 5 LEU 5 5 5 LEU LEU A . n A 1 6 ILE 6 6 6 ILE ILE A . n A 1 7 LEU 7 7 7 LEU LEU A . n A 1 8 ASN 8 8 8 ASN ASN A . n A 1 9 GLY 9 9 9 GLY GLY A . n A 1 10 LYS 10 10 10 LYS LYS A . n A 1 11 THR 11 11 11 THR THR A . n A 1 12 LEU 12 12 12 LEU LEU A . n A 1 13 LYS 13 13 13 LYS LYS A . n A 1 14 GLY 14 14 14 GLY GLY A . n A 1 15 GLU 15 15 15 GLU GLU A . n A 1 16 THR 16 16 16 THR THR A . n A 1 17 THR 17 17 17 THR THR A . n A 1 18 THR 18 18 18 THR THR A . n A 1 19 GLU 19 19 19 GLU GLU A . n A 1 20 ALA 20 20 20 ALA ALA A . n A 1 21 VAL 21 21 21 VAL VAL A . n A 1 22 ASP 22 22 22 ASP ASP A . n A 1 23 ALA 23 23 23 ALA ALA A . n A 1 24 ALA 24 24 24 ALA ALA A . n A 1 25 THR 25 25 25 THR THR A . n A 1 26 ALA 26 26 26 ALA ALA A . n A 1 27 GLU 27 27 27 GLU GLU A . n A 1 28 LYS 28 28 28 LYS LYS A . n A 1 29 VAL 29 29 29 VAL VAL A . n A 1 30 PHE 30 30 30 PHE PHE A . n A 1 31 LYS 31 31 31 LYS LYS A . n A 1 32 GLN 32 32 32 GLN GLN A . n A 1 33 TYR 33 33 33 TYR TYR A . n A 1 34 ALA 34 34 34 ALA ALA A . n A 1 35 ASN 35 35 35 ASN ASN A . n A 1 36 ASP 36 36 36 ASP ASP A . n A 1 37 ASN 37 37 37 ASN ASN A . n A 1 38 GLY 38 38 38 GLY GLY A . n A 1 39 VAL 39 39 39 VAL VAL A . n A 1 40 ASP 40 40 40 ASP ASP A . n A 1 41 GLY 41 41 41 GLY GLY A . n A 1 42 GLU 42 42 42 GLU GLU A . n A 1 43 TRP 43 43 43 TRP TRP A . n A 1 44 THR 44 44 44 THR THR A . n A 1 45 TYR 45 45 45 TYR TYR A . n A 1 46 ASP 46 46 46 ASP ASP A . n A 1 47 ASP 47 47 47 ASP ASP A . n A 1 48 ALA 48 48 48 ALA ALA A . n A 1 49 THR 49 49 49 THR THR A . n A 1 50 LYS 50 50 50 LYS LYS A . n A 1 51 THR 51 51 51 THR THR A . n A 1 52 PHE 52 52 52 PHE PHE A . n A 1 53 THR 53 53 53 THR THR A . n A 1 54 VAL 54 54 54 VAL VAL A . n A 1 55 THR 55 55 55 THR THR A . n A 1 56 GLU 56 56 56 GLU GLU A . n # loop_ _pdbx_nonpoly_scheme.asym_id _pdbx_nonpoly_scheme.entity_id _pdbx_nonpoly_scheme.mon_id _pdbx_nonpoly_scheme.pdb_strand_id _pdbx_nonpoly_scheme.ndb_seq_num _pdbx_nonpoly_scheme.pdb_seq_num _pdbx_nonpoly_scheme.auth_seq_num _pdbx_nonpoly_scheme.pdb_mon_id _pdbx_nonpoly_scheme.auth_mon_id _pdbx_nonpoly_scheme.pdb_ins_code B 2 HOH A 1 57 57 HOH HOH . B 2 HOH A 2 58 58 HOH HOH . B 2 HOH A 3 59 59 HOH HOH . B 2 HOH A 4 60 60 HOH HOH . B 2 HOH A 5 61 61 HOH HOH . B 2 HOH A 6 62 62 HOH HOH . B 2 HOH A 7 63 63 HOH HOH . B 2 HOH A 8 64 64 HOH HOH . B 2 HOH A 9 65 65 HOH HOH . B 2 HOH A 10 66 66 HOH HOH . B 2 HOH A 11 67 67 HOH HOH . B 2 HOH A 12 68 68 HOH HOH . B 2 HOH A 13 69 69 HOH HOH . B 2 HOH A 14 70 70 HOH HOH . B 2 HOH A 15 71 71 HOH HOH . B 2 HOH A 16 72 72 HOH HOH . B 2 HOH A 17 73 73 HOH HOH . B 2 HOH A 18 74 74 HOH HOH . B 2 HOH A 19 75 75 HOH HOH . B 2 HOH A 20 76 76 HOH HOH . # _pdbx_struct_assembly.method_details ? _pdbx_struct_assembly.oligomeric_details monomeric _pdbx_struct_assembly.oligomeric_count 1 _pdbx_struct_assembly.details author_defined_assembly _pdbx_struct_assembly.id 1 # _pdbx_struct_assembly_gen.asym_id_list A,B _pdbx_struct_assembly_gen.assembly_id 1 _pdbx_struct_assembly_gen.oper_expression 1 # _pdbx_struct_oper_list.id 1 _pdbx_struct_oper_list.type 'identity operation' _pdbx_struct_oper_list.name 1_555 _pdbx_struct_oper_list.symmetry_operation x,y,z _pdbx_struct_oper_list.matrix[1][1] 1 _pdbx_struct_oper_list.matrix[1][2] 0 _pdbx_struct_oper_list.matrix[1][3] 0 _pdbx_struct_oper_list.matrix[2][1] 0 _pdbx_struct_oper_list.matrix[2][2] 1 _pdbx_struct_oper_list.matrix[2][3] 0 _pdbx_struct_oper_list.matrix[3][1] 0 _pdbx_struct_oper_list.matrix[3][2] 0 _pdbx_struct_oper_list.matrix[3][3] 1 _pdbx_struct_oper_list.vector[1] 0 _pdbx_struct_oper_list.vector[2] 0 _pdbx_struct_oper_list.vector[3] 0 # loop_ _pdbx_audit_revision_history.ordinal _pdbx_audit_revision_history.data_content_type _pdbx_audit_revision_history.major_revision _pdbx_audit_revision_history.minor_revision _pdbx_audit_revision_history.revision_date 1 'Structure model' 1 0 1994-04-30 2 'Structure model' 1 1 2008-03-24 3 'Structure model' 1 2 2011-07-13 4 'Structure model' 1 3 2017-11-29 # _pdbx_audit_revision_details.ordinal 1 _pdbx_audit_revision_details.revision_ordinal 1 _pdbx_audit_revision_details.data_content_type 'Structure model' _pdbx_audit_revision_details.provider repository _pdbx_audit_revision_details.type 'Initial release' _pdbx_audit_revision_details.description . # loop_ _pdbx_audit_revision_group.ordinal _pdbx_audit_revision_group.revision_ordinal _pdbx_audit_revision_group.data_content_type _pdbx_audit_revision_group.group 1 2 'Structure model' 'Version format compliance' 2 3 'Structure model' 'Version format compliance' 3 4 'Structure model' 'Derived calculations' 4 4 'Structure model' Other # loop_ _pdbx_audit_revision_category.ordinal _pdbx_audit_revision_category.revision_ordinal _pdbx_audit_revision_category.data_content_type _pdbx_audit_revision_category.category 1 4 'Structure model' pdbx_database_status 2 4 'Structure model' struct_conf 3 4 'Structure model' struct_conf_type # _pdbx_audit_revision_item.ordinal 1 _pdbx_audit_revision_item.revision_ordinal 4 _pdbx_audit_revision_item.data_content_type 'Structure model' _pdbx_audit_revision_item.item '_pdbx_database_status.process_site' # loop_ _software.classification _software.date _software.description _software.name _software.type _software.version _software.pdbx_ordinal 'model building' . . X-PLOR . . 1 refinement . . PROLSQ . . 2 refinement . . X-PLOR . . 3 phasing . . X-PLOR . . 4 # _pdbx_validate_torsion.id 1 _pdbx_validate_torsion.PDB_model_num 1 _pdbx_validate_torsion.auth_comp_id ASN _pdbx_validate_torsion.auth_asym_id A _pdbx_validate_torsion.auth_seq_id 8 _pdbx_validate_torsion.PDB_ins_code . _pdbx_validate_torsion.label_alt_id . _pdbx_validate_torsion.phi -117.6 _pdbx_validate_torsion.psi 69.54 # _pdbx_entity_nonpoly.entity_id 2 _pdbx_entity_nonpoly.comp_id HOH _pdbx_entity_nonpoly.name water # _model_server_stats.io_time_ms 5 _model_server_stats.parse_time_ms 20 _model_server_stats.create_model_time_ms 12 _model_server_stats.query_time_ms 246 _model_server_stats.encode_time_ms 9 _model_server_stats.element_count 456 # ciftools-java-ciftools-java-7.0.1/src/test/resources/snapshot/1pga.cif.gz000066400000000000000000000405131476632315300264050ustar00rootroot00000000000000}[s:{~3U;jo3q-WOY'x{f6B x7p҈/X|;_W|,Vv~}8[V뻿b)>]ϻ_|&PbdI\ה㙕qflz3tb?og0LoV߿É\eUjlKNOGYYrkç!HW^worOqsƂ}նRo gvմozwqu_fC_n`ut{˦[n'#,Eg1yYLf.)j};_NK[hh'o[]2O`~LxNtyNӾHfsto>lC79dzs%.o'O+NWO8|74:os784d˧O_߮a |5\GN=:jU-*/.il~ɵȠl[AmObu/̗0[trP{ܮf 0`9m;ph g9mk2T^́6j"kTJg#(1rFUwPx9r]=*Gl}lKУ˨GC+B>%n,j{UdWyuU萮6y]fl'UYc /2ŕauw{ ?jF #\i1-u!#\ȇ7 f@~p3jY}oν_B}S :^f^bQ:'J:ߩs:/nqhpk:uK5Ĝ̺b4]-tx?{E =Wom8z7}xHM SnyLu]rJE9+1%J5*ڕcryD:s'bal6g]ZN`G,n:ψVW? ~ܬgMcmf#wt Ţ=AOL0_; fUjT4P,qx~<|q}trNWՌrX2EnN"wn2AU_n*\*<.Ŋ+ph `G ٿ*D2٧q| P4<=)|hp<~p_~WXln; k>{+aD^7*a}:?~>w5xa7޼Z|sޤ`>%F݈T QFʸϿVs->7lk>!zT2Z|6b,Jq E\4QPF+W?>>:>?;;>l| óxe|ߏ!S}8?￟Om/_th|}x|߮/Њ/W'Gg闳磳CQb}9=:;9<:9.Oˣ/'+5|9)A|/LJK_\}DT)=?קG 8p_>g? kdRy7-dy"z5}a jjI$'$*f5pu1lXd zѾ{in$텛Y(P5O4{nT|keD $Su^ D޵{ pC靼`u:; ~;Ojys^g<(&6eVPPbi7&dEvQRȅ=#O4<>~6`e=R&V UJX}6~rx>`^ Ygdǟj)MBW~EWěn{D܏a}|}D['~J5I/UUUK"SvxڒgҸͮn;*; QY#+GiO~ƿ翟fZ҃IZ-腛Ý?E]?Ȍ qP$8>E换ƣ/^;ppr0Pxƿ{j0qXĄo?O>|<~ O @L a/~A7i>tSi8,iw]a5je -jt9Y8,XYr'kE7(Lc'Udbur"QAL9[ؙAoUyPj[-W&d1}&T5VIWo|I .^[m33|2ԣx>'sS!K-e=Tj-zO,;Yݤ ӫzO=vN?$[xd_#wURNh̞_'L7A}:/iEw.3x=*Q ﰷR1G 8n )A?9&]qwϓ?]۩[iҭ)J*}W#G{Ύ%+=Nv rr%ԭ=N3wt齕?^[M\iJ'?['?[IE~Nsg* g+ k*︯tR%֫f $ۉd0bZJܞv׭atV^S vzpq[׭V0,OJd&KW<oLȌcگ֭O~|~G+PپgRB ^eOg[09[u|X0_UoBestĿJ5[_S={t|{ysi>ss?]99.)/A}0rj*3|הݼv8? @^[z,U˛׌b?i4^Wg ۩j;u5p ƪtlp{ׁ{iJY/1=&Mz|]]o#p>㳋w}wr~xr~^|c9uty}{>{0{MO?AhOgȻ} o~|ܻHCwXʉnmq/sw8H`Pݷaxo)O 5yjko-uf g@+"{xWNyҸncťwr\Zuw1dw@s㮢hL#Yһ}?mAʻ,sI 菷 aǗrLbGrguM,hF3|a4`z4I?K]D`LfflNEƯq6eG+.^M1%E;R%}#S붉e{%zeVQE k4$T׺? 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23:44:19offsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknameserver_versiondataencodingkindStringArraydataEncodingkindByteArraytypestringData0.9.9offsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamequery_namedataencodingkindStringArraydataEncodingkindByteArraytypestringDatafulloffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamesource_iddataencodingkindStringArraydataEncodingkindByteArraytypestringDatapdb-bcifoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknameentry_iddataencodingkindStringArraydataEncodingkindByteArraytypestringData4cxloffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskrowCountname_entrycolumnsnameiddataencodingkindStringArraydataEncodingkindByteArraytypestringData4CXLoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskrowCountname_audit_conformcolumnsnamedict_locationdataencodingkindStringArraydataEncodingkindByteArraytypestringData6http://mmcif.pdb.org/dictionaries/ascii/mmcif_pdbx.dicoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsets6datamasknamedict_namedataencodingkindStringArraydataEncodingkindByteArraytypestringDatammcif_pdbx.dicoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamedict_versiondataencodingkindFixedPointfactorsrcType!kindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypedatamaskrowCountname_database_2columnsnamedatabase_iddataencodingkindStringArraydataEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDatapdbpdbewwpdboffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamedatabase_codedataencodingkindStringArraydataEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringData4CXLEBI-60260D_1290060260offsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsets 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DIFFRACTIONoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknameentry_iddataencodingkindStringArraydataEncodingkindByteArraytypestringData4CXLoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamepdbx_diffrn_iddataencodingkindByteArraytypedatamasknamepdbx_TLS_residual_ADP_flagdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamels_number_reflns_obsdataencodingkindByteArraytypedata0masknamels_number_reflns_alldataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepdbx_ls_sigma_IdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepdbx_ls_sigma_FdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepdbx_data_cutoff_high_absFdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepdbx_data_cutoff_low_absFdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepdbx_data_cutoff_high_rms_absFdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamels_d_res_lowdataencodingkindFixedPointfactordsrcType!kindDeltaorigin]srcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypedatamasknamels_d_res_highdataencodingkindFixedPointfactor 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srcType!kindDeltaorigin srcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypedatamasknamepdbx_solvent_ion_probe_radiidataencodingkindFixedPointfactor srcType!kindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypedatamasknamepdbx_solvent_shrinkage_radiidataencodingkindFixedPointfactor srcType!kindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypedatamasknamepdbx_ls_cross_valid_methoddataencodingkindStringArraydataEncodingkindByteArraytypestringDataTHROUGHOUToffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsets datamasknamedetailsdataencodingkindStringArraydataEncodingkindByteArraytypestringDatayHYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. 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B30 THR IS NOT VISIBLE AND NOT MODELLEDoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsydatamasknamepdbx_starting_modeldataencodingkindStringArraydataEncodingkindByteArraytypestringDataPDB ENTRY 1MSOoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamepdbx_method_to_determine_structdataencodingkindStringArraydataEncodingkindByteArraytypestringDataMOLECULAR REPLACEMENToffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamepdbx_isotropic_thermal_modeldataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedataname"pdbx_stereochemistry_target_valuesdataencodingkindStringArraydataEncodingkindByteArraytypestringDataMAXIMUM LIKELIHOODoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskname$pdbx_stereochem_target_val_spec_casedataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepdbx_R_Free_selection_detailsdataencodingkindStringArraydataEncodingkindByteArraytypestringDataRANDOMoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamepdbx_overall_ESU_RdataencodingkindFixedPointfactorsrcType!kindDeltaorigin6srcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypedatamasknamepdbx_overall_ESU_R_FreedataencodingkindFixedPointfactorsrcType!kindDeltaorigin;srcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypedatamasknameoverall_SU_MLdataencodingkindFixedPointfactorsrcType!kindDeltaorigin*srcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypedatamasknamepdbx_overall_phase_errordataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanameoverall_SU_BdataencodingkindFixedPointfactorsrcType!kindDeltaoriginlsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypedatamasknameoverall_SU_R_Cruickshank_DPIdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedataname&pdbx_overall_SU_R_free_Cruickshank_DPIdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepdbx_overall_SU_R_Blow_DPIdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepdbx_overall_SU_R_free_Blow_DPIdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatarowCountname_refine_histcolumnsnamepdbx_refine_iddataencodingkindStringArraydataEncodingkindByteArraytypestringDataX-RAY DIFFRACTIONoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamecycle_iddataencodingkindStringArraydataEncodingkindByteArraytypestringDataLASToffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamepdbx_number_atoms_proteindataencodingkindByteArraytypedatamasknamepdbx_number_atoms_nucleic_aciddataencodingkindByteArraytypedatamasknamepdbx_number_atoms_liganddataencodingkindByteArraytypedatamasknamenumber_atoms_solventdataencodingkindByteArraytypedata9masknamenumber_atoms_totaldataencodingkindByteArraytypedatamasknamed_res_highdataencodingkindFixedPointfactor 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sapiensoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsets datamasknameplasmid_namedataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepdbx_src_iddataencodingkindByteArraytypedatamasknamepdbx_beg_seq_numdataencodingkindByteArraytypedatamasknamepdbx_end_seq_numdataencodingkindByteArraytypedatamaskrowCountname_struct_refcolumnsnameiddataencodingkindByteArraytypedatamasknamedb_namedataencodingkindStringArraydataEncodingkindByteArraytypestringDataUNPoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamedb_codedataencodingkindStringArraydataEncodingkindByteArraytypestringDataRIPK1_HUMANoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsets datamasknamepdbx_db_accessiondataencodingkindStringArraydataEncodingkindByteArraytypestringDataQ13546offsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamepdbx_db_isoformdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanameentity_iddataencodingkindByteArraytypedatamasknamepdbx_seq_one_letter_codedataencodingkindStringArraydataEncodingkindByteArraytypestringDataIQIGoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamepdbx_align_begindataencodingkindByteArraytypedatamaskrowCountname_struct_ref_seqcolumnsnamealign_iddataencodingkindByteArraytypedatamasknameref_iddataencodingkindByteArraytypedatamasknamepdbx_PDB_id_codedataencodingkindStringArraydataEncodingkindByteArraytypestringData5ZMZoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamepdbx_strand_iddataencodingkindStringArraydataEncodingkindByteArraytypestringDataAoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknameseq_align_begdataencodingkindByteArraytypedatamasknamepdbx_seq_align_beg_ins_codedataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanameseq_align_enddataencodingkindByteArraytypedatamasknamepdbx_seq_align_end_ins_codedataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepdbx_db_accessiondataencodingkindStringArraydataEncodingkindByteArraytypestringDataQ13546offsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamedb_align_begdataencodingkindByteArraytypedatamasknamepdbx_db_align_beg_ins_codedataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamedb_align_enddataencodingkindByteArraytypedatamasknamepdbx_db_align_end_ins_codedataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepdbx_auth_seq_align_begdataencodingkindByteArraytypedatamasknamepdbx_auth_seq_align_enddataencodingkindByteArraytypedatamaskrowCountname_chem_compcolumnsnameformuladataencodingkindStringArraydataEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringData%C5 H10 N2 O3C2 H5 N O2H2 OC6 H13 N O2offsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsets  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datamasknametypedataencodingkindStringArraydataEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsigned§srcSizekindByteArraytypestringData+l-peptide linkingpeptide linkingnon-polymeroffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsets datamasknamepdbx_synonymsdataencodingkindStringArraydataEncodingkindRunLengthsrcTypesrcSizekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatarowCountname_exptlcolumnsnameentry_iddataencodingkindStringArraydataEncodingkindByteArraytypestringData5ZMZoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamemethoddataencodingkindStringArraydataEncodingkindByteArraytypestringDataX-RAY DIFFRACTIONoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskrowCountname_exptl_crystalcolumnsnamecolourdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamedensity_diffrndataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamedensity_MatthewsdataencodingkindFixedPointfactordsrcType!kindDeltaorigin̔srcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypedatamasknamedensity_methoddataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamedensity_percent_soldataencodingkindByteArraytypedatamasknamedescriptiondataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanameF_000dataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanameiddataencodingkindByteArraytypedatamasknamepreparationdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamesize_maxdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamesize_middataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamesize_mindataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamesize_raddataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamecolour_lustredataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamecolour_modifierdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamecolour_primarydataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamedensity_measdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamedensity_meas_esddataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamedensity_meas_gtdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamedensity_meas_ltdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamedensity_meas_tempdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamedensity_meas_temp_esddataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamedensity_meas_temp_gtdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamedensity_meas_temp_ltdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepdbx_crystal_image_urldataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepdbx_crystal_image_formatdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepdbx_mosaicitydataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepdbx_mosaicity_esddataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatarowCountname_exptl_crystal_growcolumnsnameapparatusdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanameatmospheredataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamecrystal_iddataencodingkindByteArraytypedatamasknamedetailsdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamemethoddataencodingkindStringArraydataEncodingkindByteArraytypestringDataVAPOR DIFFUSION, HANGING DROPoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamemethod_refdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepHdataencodingkindByteArraytypedatamasknamepressuredataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepressure_esddataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanameseedingdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanameseeding_refdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanametempdataencodingkindByteArraytypedata%masknametemp_detailsdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanametemp_esddataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanametimedataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepdbx_detailsdataencodingkindStringArraydataEncodingkindByteArraytypestringDataE0.2M magnesium chloride, 0.1M Sodium HEPES, pH 7.0, 25% (v/v) PEG 200offsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsEdatamasknamepdbx_pH_rangedataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatarowCountname_diffrncolumnsnameambient_environmentdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanameambient_tempdataencodingkindByteArraytypedatadmasknameambient_temp_detailsdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanameambient_temp_esddataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamecrystal_iddataencodingkindByteArraytypedatamasknamecrystal_supportdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamecrystal_treatmentdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamedetailsdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanameiddataencodingkindByteArraytypedatamasknameambient_pressuredataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanameambient_pressure_esddataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanameambient_pressure_gtdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanameambient_pressure_ltdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanameambient_temp_gtdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanameambient_temp_ltdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatarowCountname_diffrn_detectorcolumnsnamedetailsdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamedetectordataencodingkindStringArraydataEncodingkindByteArraytypestringDataPIXELoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamediffrn_iddataencodingkindByteArraytypedatamasknametypedataencodingkindStringArraydataEncodingkindByteArraytypestringDataDECTRIS PILATUS3 S 6MoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamearea_resol_meandataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamedtimedataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepdbx_frames_totaldataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepdbx_collection_time_totaldataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepdbx_collection_datedataencodingkindStringArraydataEncodingkindByteArraytypestringData2013-12-27offsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsets datamaskrowCountname_diffrn_radiationcolumnsnamecollimationdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamediffrn_iddataencodingkindByteArraytypedatamasknamefilter_edgedataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanameinhomogeneitydataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamemonochromatordataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepolarisn_normdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepolarisn_ratiodataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanameprobedataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanametypedataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamexray_symboldataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamewavelength_iddataencodingkindByteArraytypedatamasknamepdbx_monochromatic_or_laue_m_ldataencodingkindStringArraydataEncodingkindByteArraytypestringDataMoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamepdbx_wavelength_listdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepdbx_wavelengthdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepdbx_diffrn_protocoldataencodingkindStringArraydataEncodingkindByteArraytypestringDataSINGLE WAVELENGTHoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamepdbx_analyzerdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepdbx_scattering_typedataencodingkindStringArraydataEncodingkindByteArraytypestringDatax-rayoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskrowCountname_diffrn_radiation_wavelengthcolumnsnameiddataencodingkindByteArraytypedatamasknamewavelengthdataencodingkindByteArraytype!data%P?masknamewtdataencodingkindByteArraytypedatamaskrowCountname_diffrn_sourcecolumnsnamecurrentdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamedetailsdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamediffrn_iddataencodingkindByteArraytypedatamasknamepowerdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamesizedataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamesourcedataencodingkindStringArraydataEncodingkindByteArraytypestringDataSYNCHROTRONoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsets 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'Zheng, J.' 2 ? # _citation.book_publisher ? _citation.country ? _citation.id primary _citation.journal_abbrev 'To Be Published' _citation.journal_id_ASTM ? _citation.journal_id_CSD 353 _citation.journal_id_ISSN ? _citation.journal_volume ? _citation.page_first ? _citation.page_last ? _citation.title 'Amyloid core of RIP1' _citation.year ? _citation.pdbx_database_id_DOI ? _citation.pdbx_database_id_PubMed ? # loop_ _citation_author.citation_id _citation_author.name _citation_author.ordinal primary 'Li, J.X.' 1 primary 'Zheng, J.' 2 # _cell.angle_alpha 90 _cell.angle_beta 107.97 _cell.angle_gamma 90 _cell.entry_id 5ZMZ _cell.length_a 29.44 _cell.length_b 4.8 _cell.length_c 18.94 _cell.Z_PDB 4 _cell.pdbx_unique_axis ? # _symmetry.entry_id 5ZMZ _symmetry.cell_setting ? _symmetry.Int_Tables_number 5 _symmetry.space_group_name_Hall ? _symmetry.space_group_name_H-M 'C 1 2 1' # loop_ _entity.details _entity.formula_weight _entity.id _entity.src_method _entity.type _entity.pdbx_description _entity.pdbx_number_of_molecules _entity.pdbx_mutation _entity.pdbx_fragment _entity.pdbx_ec ? 429.511 1 man polymer 'Amyloid core of RIP1' 1 ? ? ? ? 18.015 2 nat water water 1 ? ? ? # _entity_poly.entity_id 1 _entity_poly.nstd_linkage no _entity_poly.nstd_monomer no _entity_poly.type polypeptide(L) _entity_poly.pdbx_strand_id A _entity_poly.pdbx_seq_one_letter_code IQIG _entity_poly.pdbx_seq_one_letter_code_can IQIG _entity_poly.pdbx_target_identifier ? # loop_ _entity_poly_seq.entity_id _entity_poly_seq.hetero _entity_poly_seq.mon_id _entity_poly_seq.num 1 n ILE 1 1 n GLN 2 1 n ILE 3 1 n GLY 4 # _entity_src_gen.entity_id 1 _entity_src_gen.pdbx_gene_src_gene ? _entity_src_gen.pdbx_gene_src_scientific_name 'Homo sapiens' _entity_src_gen.plasmid_name ? _entity_src_gen.pdbx_src_id 1 _entity_src_gen.pdbx_beg_seq_num 1 _entity_src_gen.pdbx_end_seq_num 4 # _struct_ref.id 1 _struct_ref.db_name UNP _struct_ref.db_code RIPK1_HUMAN _struct_ref.pdbx_db_accession Q13546 _struct_ref.pdbx_db_isoform . _struct_ref.entity_id 1 _struct_ref.pdbx_seq_one_letter_code IQIG _struct_ref.pdbx_align_begin 539 # _struct_ref_seq.align_id 1 _struct_ref_seq.ref_id 1 _struct_ref_seq.pdbx_PDB_id_code 5ZMZ _struct_ref_seq.pdbx_strand_id A _struct_ref_seq.seq_align_beg 1 _struct_ref_seq.pdbx_seq_align_beg_ins_code . _struct_ref_seq.seq_align_end 4 _struct_ref_seq.pdbx_seq_align_end_ins_code . _struct_ref_seq.pdbx_db_accession Q13546 _struct_ref_seq.db_align_beg 539 _struct_ref_seq.pdbx_db_align_beg_ins_code . _struct_ref_seq.db_align_end 542 _struct_ref_seq.pdbx_db_align_end_ins_code . _struct_ref_seq.pdbx_auth_seq_align_beg 1 _struct_ref_seq.pdbx_auth_seq_align_end 4 # loop_ _chem_comp.formula _chem_comp.formula_weight _chem_comp.id _chem_comp.mon_nstd_flag _chem_comp.name _chem_comp.type _chem_comp.pdbx_synonyms 'C5 H10 N2 O3' 146.144 GLN y GLUTAMINE 'l-peptide linking' ? 'C2 H5 N O2' 75.067 GLY y GLYCINE 'peptide linking' ? 'H2 O' 18.015 HOH . WATER non-polymer ? 'C6 H13 N O2' 131.173 ILE y ISOLEUCINE 'l-peptide linking' ? # _exptl.entry_id 5ZMZ _exptl.method 'X-RAY DIFFRACTION' # _exptl_crystal.colour . _exptl_crystal.density_diffrn . _exptl_crystal.density_Matthews 1.48 _exptl_crystal.density_method . _exptl_crystal.density_percent_sol 17 _exptl_crystal.description . _exptl_crystal.F_000 . _exptl_crystal.id 1 _exptl_crystal.preparation . _exptl_crystal.size_max . _exptl_crystal.size_mid . _exptl_crystal.size_min . _exptl_crystal.size_rad . _exptl_crystal.colour_lustre . _exptl_crystal.colour_modifier . _exptl_crystal.colour_primary . _exptl_crystal.density_meas . _exptl_crystal.density_meas_esd . _exptl_crystal.density_meas_gt . _exptl_crystal.density_meas_lt . _exptl_crystal.density_meas_temp . _exptl_crystal.density_meas_temp_esd . _exptl_crystal.density_meas_temp_gt . _exptl_crystal.density_meas_temp_lt . _exptl_crystal.pdbx_crystal_image_url . _exptl_crystal.pdbx_crystal_image_format . _exptl_crystal.pdbx_mosaicity . _exptl_crystal.pdbx_mosaicity_esd . # _exptl_crystal_grow.apparatus . _exptl_crystal_grow.atmosphere . _exptl_crystal_grow.crystal_id 1 _exptl_crystal_grow.details . _exptl_crystal_grow.method 'VAPOR DIFFUSION, HANGING DROP' _exptl_crystal_grow.method_ref . _exptl_crystal_grow.pH 7 _exptl_crystal_grow.pressure . _exptl_crystal_grow.pressure_esd . _exptl_crystal_grow.seeding . _exptl_crystal_grow.seeding_ref . _exptl_crystal_grow.temp 293 _exptl_crystal_grow.temp_details . _exptl_crystal_grow.temp_esd . _exptl_crystal_grow.time . _exptl_crystal_grow.pdbx_details '0.2M magnesium chloride, 0.1M Sodium HEPES, pH 7.0, 25% (v/v) PEG 200' _exptl_crystal_grow.pdbx_pH_range . # _diffrn.ambient_environment . _diffrn.ambient_temp 100 _diffrn.ambient_temp_details . _diffrn.ambient_temp_esd . _diffrn.crystal_id 1 _diffrn.crystal_support . _diffrn.crystal_treatment . _diffrn.details . _diffrn.id 1 _diffrn.ambient_pressure . _diffrn.ambient_pressure_esd . _diffrn.ambient_pressure_gt . _diffrn.ambient_pressure_lt . _diffrn.ambient_temp_gt . _diffrn.ambient_temp_lt . # _diffrn_detector.details . _diffrn_detector.detector PIXEL _diffrn_detector.diffrn_id 1 _diffrn_detector.type 'DECTRIS PILATUS3 S 6M' _diffrn_detector.area_resol_mean . _diffrn_detector.dtime . _diffrn_detector.pdbx_frames_total . _diffrn_detector.pdbx_collection_time_total . _diffrn_detector.pdbx_collection_date 2013-12-27 # _diffrn_radiation.collimation . _diffrn_radiation.diffrn_id 1 _diffrn_radiation.filter_edge . _diffrn_radiation.inhomogeneity . _diffrn_radiation.monochromator . _diffrn_radiation.polarisn_norm . _diffrn_radiation.polarisn_ratio . _diffrn_radiation.probe . _diffrn_radiation.type . _diffrn_radiation.xray_symbol . _diffrn_radiation.wavelength_id 1 _diffrn_radiation.pdbx_monochromatic_or_laue_m_l M _diffrn_radiation.pdbx_wavelength_list . _diffrn_radiation.pdbx_wavelength . _diffrn_radiation.pdbx_diffrn_protocol 'SINGLE WAVELENGTH' _diffrn_radiation.pdbx_analyzer . _diffrn_radiation.pdbx_scattering_type x-ray # _diffrn_radiation_wavelength.id 1 _diffrn_radiation_wavelength.wavelength 0.97853 _diffrn_radiation_wavelength.wt 1 # _diffrn_source.current . _diffrn_source.details . _diffrn_source.diffrn_id 1 _diffrn_source.power . _diffrn_source.size . _diffrn_source.source SYNCHROTRON _diffrn_source.target . _diffrn_source.type 'SSRF BEAMLINE BL19U1' _diffrn_source.voltage . _diffrn_source.take-off_angle . _diffrn_source.pdbx_wavelength_list 0.97853 _diffrn_source.pdbx_wavelength . _diffrn_source.pdbx_synchrotron_beamline BL19U1 _diffrn_source.pdbx_synchrotron_site SSRF # _reflns.B_iso_Wilson_estimate . _reflns.entry_id 5ZMZ _reflns.data_reduction_details . _reflns.data_reduction_method . _reflns.d_resolution_high 1.4 _reflns.d_resolution_low 18.016 _reflns.details . _reflns.limit_h_max . _reflns.limit_h_min . _reflns.limit_k_max . _reflns.limit_k_min . _reflns.limit_l_max . _reflns.limit_l_min . _reflns.number_all . _reflns.number_obs 564 _reflns.observed_criterion . _reflns.observed_criterion_F_max . _reflns.observed_criterion_F_min . _reflns.observed_criterion_I_max . _reflns.observed_criterion_I_min . _reflns.observed_criterion_sigma_F . _reflns.observed_criterion_sigma_I . _reflns.percent_possible_obs 94.31 _reflns.R_free_details . _reflns.Rmerge_F_all . _reflns.Rmerge_F_obs . _reflns.Friedel_coverage . _reflns.number_gt . _reflns.threshold_expression . _reflns.pdbx_redundancy 12.6 _reflns.pdbx_Rmerge_I_obs . _reflns.pdbx_Rmerge_I_all . _reflns.pdbx_Rsym_value . _reflns.pdbx_netI_over_av_sigmaI . _reflns.pdbx_netI_over_sigmaI 22.5 _reflns.pdbx_res_netI_over_av_sigmaI_2 . _reflns.pdbx_res_netI_over_sigmaI_2 . _reflns.pdbx_chi_squared . _reflns.pdbx_scaling_rejects . _reflns.pdbx_d_res_high_opt . _reflns.pdbx_d_res_low_opt . _reflns.pdbx_d_res_opt_method . _reflns.phase_calculation_details . _reflns.pdbx_Rrim_I_all . _reflns.pdbx_Rpim_I_all . _reflns.pdbx_d_opt . _reflns.pdbx_number_measured_all . _reflns.pdbx_diffrn_id 1 _reflns.pdbx_ordinal 1 _reflns.pdbx_CC_half 0.976 _reflns.pdbx_R_split . # _reflns_shell.d_res_high 1.4 _reflns_shell.d_res_low 1.52 _reflns_shell.meanI_over_sigI_all . _reflns_shell.meanI_over_sigI_obs . _reflns_shell.number_measured_all . _reflns_shell.number_measured_obs . _reflns_shell.number_possible . _reflns_shell.number_unique_all . _reflns_shell.number_unique_obs 136 _reflns_shell.percent_possible_all . _reflns_shell.percent_possible_obs . _reflns_shell.Rmerge_F_all . _reflns_shell.Rmerge_F_obs . _reflns_shell.Rmerge_I_all . _reflns_shell.Rmerge_I_obs . _reflns_shell.meanI_over_sigI_gt . _reflns_shell.meanI_over_uI_all . _reflns_shell.meanI_over_uI_gt . _reflns_shell.number_measured_gt . _reflns_shell.number_unique_gt . _reflns_shell.percent_possible_gt . _reflns_shell.Rmerge_F_gt . _reflns_shell.Rmerge_I_gt . _reflns_shell.pdbx_redundancy . _reflns_shell.pdbx_Rsym_value . _reflns_shell.pdbx_chi_squared . _reflns_shell.pdbx_netI_over_sigmaI_all . _reflns_shell.pdbx_netI_over_sigmaI_obs . _reflns_shell.pdbx_Rrim_I_all . _reflns_shell.pdbx_Rpim_I_all . _reflns_shell.pdbx_rejects . _reflns_shell.pdbx_ordinal 1 _reflns_shell.pdbx_diffrn_id 1 _reflns_shell.pdbx_CC_half 0.909 _reflns_shell.pdbx_R_split . # _refine.aniso_B[1][1] . _refine.aniso_B[1][2] . _refine.aniso_B[1][3] . _refine.aniso_B[2][2] . _refine.aniso_B[2][3] . _refine.aniso_B[3][3] . _refine.B_iso_max . _refine.B_iso_mean . _refine.B_iso_min . _refine.correlation_coeff_Fo_to_Fc . _refine.correlation_coeff_Fo_to_Fc_free . _refine.details . _refine.diff_density_max . _refine.diff_density_max_esd . _refine.diff_density_min . _refine.diff_density_min_esd . _refine.diff_density_rms . _refine.diff_density_rms_esd . _refine.entry_id 5ZMZ _refine.pdbx_refine_id 'X-RAY DIFFRACTION' _refine.ls_abs_structure_details . _refine.ls_abs_structure_Flack . _refine.ls_abs_structure_Flack_esd . _refine.ls_abs_structure_Rogers . _refine.ls_abs_structure_Rogers_esd . _refine.ls_d_res_high 1.4 _refine.ls_d_res_low 18.016 _refine.ls_extinction_coef . _refine.ls_extinction_coef_esd . _refine.ls_extinction_expression . _refine.ls_extinction_method . _refine.ls_goodness_of_fit_all . _refine.ls_goodness_of_fit_all_esd . _refine.ls_goodness_of_fit_obs . _refine.ls_goodness_of_fit_obs_esd . _refine.ls_hydrogen_treatment . _refine.ls_matrix_type . _refine.ls_number_constraints . _refine.ls_number_parameters . _refine.ls_number_reflns_all . _refine.ls_number_reflns_obs 564 _refine.ls_number_reflns_R_free 57 _refine.ls_number_reflns_R_work . _refine.ls_number_restraints . _refine.ls_percent_reflns_obs 94.31 _refine.ls_percent_reflns_R_free 10.11 _refine.ls_R_factor_all . _refine.ls_R_factor_obs 0.24 _refine.ls_R_factor_R_free 0.2754 _refine.ls_R_factor_R_free_error . _refine.ls_R_factor_R_free_error_details . _refine.ls_R_factor_R_work 0.2349 _refine.ls_R_Fsqd_factor_obs . _refine.ls_R_I_factor_obs . _refine.ls_redundancy_reflns_all . _refine.ls_redundancy_reflns_obs . _refine.ls_restrained_S_all . _refine.ls_restrained_S_obs . _refine.ls_shift_over_esd_max . _refine.ls_shift_over_esd_mean . _refine.ls_structure_factor_coef . _refine.ls_weighting_details . _refine.ls_weighting_scheme . _refine.ls_wR_factor_all . _refine.ls_wR_factor_obs . _refine.ls_wR_factor_R_free . _refine.ls_wR_factor_R_work . _refine.occupancy_max . _refine.occupancy_min . _refine.solvent_model_details . _refine.solvent_model_param_bsol . _refine.solvent_model_param_ksol . _refine.ls_R_factor_gt . _refine.ls_goodness_of_fit_gt . _refine.ls_goodness_of_fit_ref . _refine.ls_shift_over_su_max . _refine.ls_shift_over_su_max_lt . _refine.ls_shift_over_su_mean . _refine.ls_shift_over_su_mean_lt . _refine.pdbx_ls_sigma_I . _refine.pdbx_ls_sigma_F 1.37 _refine.pdbx_ls_sigma_Fsqd . _refine.pdbx_data_cutoff_high_absF . _refine.pdbx_data_cutoff_high_rms_absF . _refine.pdbx_data_cutoff_low_absF . _refine.pdbx_isotropic_thermal_model . _refine.pdbx_ls_cross_valid_method 'FREE R-VALUE' _refine.pdbx_method_to_determine_struct 'MOLECULAR REPLACEMENT' _refine.pdbx_starting_model 5ZCK _refine.pdbx_stereochemistry_target_values . _refine.pdbx_R_Free_selection_details . _refine.pdbx_stereochem_target_val_spec_case . _refine.pdbx_overall_ESU_R . _refine.pdbx_overall_ESU_R_Free . _refine.pdbx_solvent_vdw_probe_radii 1.11 _refine.pdbx_solvent_ion_probe_radii . _refine.pdbx_solvent_shrinkage_radii 0.9 _refine.pdbx_real_space_R . _refine.pdbx_density_correlation . _refine.pdbx_pd_number_of_powder_patterns . _refine.pdbx_pd_number_of_points . _refine.pdbx_pd_meas_number_of_points . _refine.pdbx_pd_proc_ls_prof_R_factor . _refine.pdbx_pd_proc_ls_prof_wR_factor . _refine.pdbx_pd_Marquardt_correlation_coeff . _refine.pdbx_pd_Fsqrd_R_factor . _refine.pdbx_pd_ls_matrix_band_width . _refine.pdbx_overall_phase_error 34.4 _refine.pdbx_overall_SU_R_free_Cruickshank_DPI . _refine.pdbx_overall_SU_R_free_Blow_DPI . _refine.pdbx_overall_SU_R_Blow_DPI . _refine.pdbx_TLS_residual_ADP_flag . _refine.pdbx_diffrn_id 1 _refine.overall_SU_B . _refine.overall_SU_ML 0.21 _refine.overall_SU_R_Cruickshank_DPI . _refine.overall_SU_R_free . _refine.overall_FOM_free_R_set . _refine.overall_FOM_work_R_set . _refine.pdbx_average_fsc_overall . _refine.pdbx_average_fsc_work . _refine.pdbx_average_fsc_free . # _refine_hist.pdbx_refine_id 'X-RAY DIFFRACTION' _refine_hist.cycle_id LAST _refine_hist.pdbx_number_atoms_protein 30 _refine_hist.pdbx_number_atoms_nucleic_acid 0 _refine_hist.pdbx_number_atoms_ligand 0 _refine_hist.number_atoms_solvent 1 _refine_hist.number_atoms_total 31 _refine_hist.d_res_high 1.4 _refine_hist.d_res_low 18.016 # loop_ _refine_ls_restr.pdbx_refine_id _refine_ls_restr.criterion _refine_ls_restr.dev_ideal _refine_ls_restr.dev_ideal_target _refine_ls_restr.number _refine_ls_restr.rejects _refine_ls_restr.type _refine_ls_restr.weight _refine_ls_restr.pdbx_restraint_function 'X-RAY DIFFRACTION' . 0.008 . 29 . f_bond_d . . 'X-RAY DIFFRACTION' . 1.184 . 38 . f_angle_d . . 'X-RAY DIFFRACTION' . 13.801 . 11 . f_dihedral_angle_d . . 'X-RAY DIFFRACTION' . 0.046 . 5 . f_chiral_restr . . 'X-RAY DIFFRACTION' . 0.003 . 5 . f_plane_restr . . # _struct.entry_id 5ZMZ _struct.title 'Amyloid core of RIP1' _struct.pdbx_descriptor 'Amyloid core of RIP1' # _struct_keywords.entry_id 5ZMZ _struct_keywords.text 'amyloid core,RIP1,PROTEIN BINDING' _struct_keywords.pdbx_keywords 'PROTEIN BINDING' # loop_ _struct_asym.details _struct_asym.entity_id _struct_asym.id _struct_asym.pdbx_modified _struct_asym.pdbx_blank_PDB_chainid_flag ? 1 A N N ? 2 B N N # _atom_sites.entry_id 5ZMZ _atom_sites.fract_transf_matrix[1][1] 0.033967 _atom_sites.fract_transf_matrix[1][2] 0 _atom_sites.fract_transf_matrix[1][3] 0.011016 _atom_sites.fract_transf_matrix[2][1] 0 _atom_sites.fract_transf_matrix[2][2] 0.208333 _atom_sites.fract_transf_matrix[2][3] 0 _atom_sites.fract_transf_matrix[3][1] 0 _atom_sites.fract_transf_matrix[3][2] 0 _atom_sites.fract_transf_matrix[3][3] 0.055506 _atom_sites.fract_transf_vector[1] 0 _atom_sites.fract_transf_vector[2] 0 _atom_sites.fract_transf_vector[3] 0 # loop_ _atom_type.symbol C N O # loop_ _atom_site.group_PDB _atom_site.id _atom_site.type_symbol _atom_site.label_atom_id _atom_site.label_comp_id _atom_site.label_seq_id _atom_site.label_alt_id _atom_site.pdbx_PDB_ins_code _atom_site.label_asym_id _atom_site.label_entity_id _atom_site.Cartn_x _atom_site.Cartn_y _atom_site.Cartn_z _atom_site.occupancy _atom_site.B_iso_or_equiv _atom_site.pdbx_formal_charge _atom_site.auth_atom_id _atom_site.auth_comp_id _atom_site.auth_seq_id _atom_site.auth_asym_id _atom_site.pdbx_PDB_model_num ATOM 1 N N ILE 1 . . A 1 10.752 0.036 5.972 1.00 9.66 ? N ILE 1 A 1 ATOM 2 C CA ILE 1 . . A 1 9.668 0.212 5.018 1.00 6.08 ? CA ILE 1 A 1 ATOM 3 C C ILE 1 . . A 1 8.392 -0.442 5.537 1.00 5.76 ? C ILE 1 A 1 ATOM 4 O O ILE 1 . . A 1 8.347 -1.652 5.718 1.00 6.17 ? O ILE 1 A 1 ATOM 5 C CB ILE 1 . . A 1 10.030 -0.385 3.661 1.00 6.46 ? CB ILE 1 A 1 ATOM 6 C CG1 ILE 1 . . A 1 11.347 0.208 3.171 1.00 6.78 ? CG1 ILE 1 A 1 ATOM 7 C CG2 ILE 1 . . A 1 8.941 -0.120 2.654 1.00 5.89 ? CG2 ILE 1 A 1 ATOM 8 C CD1 ILE 1 . . A 1 11.880 -0.479 1.946 1.00 7.84 ? CD1 ILE 1 A 1 ATOM 9 N N GLN 2 . . A 1 7.375 0.381 5.789 1.00 4.41 ? N GLN 2 A 1 ATOM 10 C CA GLN 2 . . A 1 6.058 -0.066 6.220 1.00 5.68 ? CA GLN 2 A 1 ATOM 11 C C GLN 2 . . A 1 5.037 0.503 5.249 1.00 4.66 ? C GLN 2 A 1 ATOM 12 O O GLN 2 . . A 1 4.997 1.712 5.036 1.00 4.88 ? O GLN 2 A 1 ATOM 13 C CB GLN 2 . . A 1 5.765 0.395 7.656 1.00 5.23 ? CB GLN 2 A 1 ATOM 14 C CG GLN 2 . . A 1 6.582 -0.350 8.684 1.00 5.69 ? CG GLN 2 A 1 ATOM 15 C CD GLN 2 . . A 1 6.574 0.288 10.055 1.00 6.28 ? CD GLN 2 A 1 ATOM 16 O OE1 GLN 2 . . A 1 6.565 1.507 10.189 1.00 8.77 ? OE1 GLN 2 A 1 ATOM 17 N NE2 GLN 2 . . A 1 6.590 -0.542 11.083 1.00 7.11 ? NE2 GLN 2 A 1 ATOM 18 N N ILE 3 . . A 1 4.233 -0.374 4.655 1.00 4.19 ? N ILE 3 A 1 ATOM 19 C CA ILE 3 . . A 1 3.232 0.025 3.675 1.00 4.67 ? CA ILE 3 A 1 ATOM 20 C C ILE 3 . . A 1 1.914 -0.634 4.035 1.00 4.64 ? C ILE 3 A 1 ATOM 21 O O ILE 3 . . A 1 1.869 -1.847 4.188 1.00 5.74 ? O ILE 3 A 1 ATOM 22 C CB ILE 3 . . A 1 3.622 -0.389 2.234 1.00 4.72 ? CB ILE 3 A 1 ATOM 23 C CG1 ILE 3 . . A 1 4.984 0.195 1.851 1.00 5.93 ? CG1 ILE 3 A 1 ATOM 24 C CG2 ILE 3 . . A 1 2.547 0.047 1.265 1.00 6.45 ? CG2 ILE 3 A 1 ATOM 25 C CD1 ILE 3 . . A 1 5.566 -0.372 0.555 1.00 7.25 ? CD1 ILE 3 A 1 ATOM 26 N N GLY 4 . . A 1 0.853 0.149 4.188 1.00 5.86 ? N GLY 4 A 1 ATOM 27 C CA GLY 4 . . A 1 -0.445 -0.445 4.467 1.00 9 ? CA GLY 4 A 1 ATOM 28 C C GLY 4 . . A 1 -1.372 0.421 5.287 1.00 12.11 ? C GLY 4 A 1 ATOM 29 O O GLY 4 . . A 1 -2.540 0.069 5.528 1.00 11.37 ? O GLY 4 A 1 ATOM 30 O OXT GLY 4 . . A 1 -0.960 1.489 5.732 1.00 14.07 ? OXT GLY 4 A 1 HETATM 31 O O HOH . . . B 2 9.657 2.092 9.206 1.00 20.41 ? O HOH 101 A 1 # loop_ _pdbx_poly_seq_scheme.asym_id _pdbx_poly_seq_scheme.entity_id _pdbx_poly_seq_scheme.seq_id _pdbx_poly_seq_scheme.mon_id _pdbx_poly_seq_scheme.ndb_seq_num _pdbx_poly_seq_scheme.pdb_seq_num _pdbx_poly_seq_scheme.auth_seq_num _pdbx_poly_seq_scheme.pdb_mon_id _pdbx_poly_seq_scheme.auth_mon_id _pdbx_poly_seq_scheme.pdb_strand_id _pdbx_poly_seq_scheme.pdb_ins_code _pdbx_poly_seq_scheme.hetero A 1 1 ILE 1 1 1 ILE ILE A . n A 1 2 GLN 2 2 2 GLN GLN A . n A 1 3 ILE 3 3 3 ILE ILE A . n A 1 4 GLY 4 4 4 GLY GLY A . n # _pdbx_nonpoly_scheme.asym_id B _pdbx_nonpoly_scheme.entity_id 2 _pdbx_nonpoly_scheme.mon_id HOH _pdbx_nonpoly_scheme.pdb_strand_id A _pdbx_nonpoly_scheme.ndb_seq_num 1 _pdbx_nonpoly_scheme.pdb_seq_num 101 _pdbx_nonpoly_scheme.auth_seq_num 2 _pdbx_nonpoly_scheme.pdb_mon_id HOH _pdbx_nonpoly_scheme.auth_mon_id HOH _pdbx_nonpoly_scheme.pdb_ins_code . # _pdbx_struct_assembly.method_details ? _pdbx_struct_assembly.oligomeric_details monomeric _pdbx_struct_assembly.oligomeric_count 1 _pdbx_struct_assembly.details author_defined_assembly _pdbx_struct_assembly.id 1 # _pdbx_struct_assembly_gen.asym_id_list A,B _pdbx_struct_assembly_gen.assembly_id 1 _pdbx_struct_assembly_gen.oper_expression 1 # loop_ _pdbx_struct_assembly_prop.biol_id _pdbx_struct_assembly_prop.type _pdbx_struct_assembly_prop.value _pdbx_struct_assembly_prop.details 1 'ABSA (A^2)' 0 . 1 MORE 0 . 1 'SSA (A^2)' 690 . # _pdbx_struct_oper_list.id 1 _pdbx_struct_oper_list.type 'identity operation' _pdbx_struct_oper_list.name 1_555 _pdbx_struct_oper_list.symmetry_operation x,y,z _pdbx_struct_oper_list.matrix[1][1] 1 _pdbx_struct_oper_list.matrix[1][2] 0 _pdbx_struct_oper_list.matrix[1][3] 0 _pdbx_struct_oper_list.matrix[2][1] 0 _pdbx_struct_oper_list.matrix[2][2] 1 _pdbx_struct_oper_list.matrix[2][3] 0 _pdbx_struct_oper_list.matrix[3][1] 0 _pdbx_struct_oper_list.matrix[3][2] 0 _pdbx_struct_oper_list.matrix[3][3] 1 _pdbx_struct_oper_list.vector[1] 0 _pdbx_struct_oper_list.vector[2] 0 _pdbx_struct_oper_list.vector[3] 0 # _pdbx_audit_revision_history.ordinal 1 _pdbx_audit_revision_history.data_content_type 'Structure model' _pdbx_audit_revision_history.major_revision 1 _pdbx_audit_revision_history.minor_revision 0 _pdbx_audit_revision_history.revision_date 2019-04-10 # _pdbx_audit_revision_details.ordinal 1 _pdbx_audit_revision_details.revision_ordinal 1 _pdbx_audit_revision_details.data_content_type 'Structure model' _pdbx_audit_revision_details.provider repository _pdbx_audit_revision_details.type 'Initial release' _pdbx_audit_revision_details.description . # loop_ _software.classification _software.date _software.description _software.name _software.type _software.version _software.pdbx_ordinal refinement ? ? PHENIX ? dev_1555 1 'data reduction' ? ? HKL-3000 ? . 2 'data scaling' ? ? HKL-3000 ? . 3 phasing ? ? MLPHARE ? . 4 # _pdbx_audit_support.funding_organization . _pdbx_audit_support.country China _pdbx_audit_support.grant_number . _pdbx_audit_support.ordinal 1 # _pdbx_entity_nonpoly.entity_id 2 _pdbx_entity_nonpoly.comp_id HOH _pdbx_entity_nonpoly.name water # _pdbx_struct_assembly_auth_evidence.id 1 _pdbx_struct_assembly_auth_evidence.assembly_id 1 _pdbx_struct_assembly_auth_evidence.experimental_support none _pdbx_struct_assembly_auth_evidence.details . # _model_server_stats.io_time_ms 2 _model_server_stats.parse_time_ms 50 _model_server_stats.create_model_time_ms 3 _model_server_stats.query_time_ms 232 _model_server_stats.encode_time_ms 28 _model_server_stats.element_count 31 # ciftools-java-ciftools-java-7.0.1/src/test/resources/snapshot/5zmz.cif.gz000066400000000000000000000145531476632315300264670ustar00rootroot00000000000000]is6_T:eJ_=vYIPBRh~v<@YOK4F8?} oHe$}#? 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cif2bcifversion0.3.0dataBlocksheader200Lcategories?name_entrycolumnsnameiddataencodingkindStringArraydataEncodingkindByteArraytypestringData200LoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskrowCountname_audit_conformcolumnsnamedict_namedataencodingkindStringArraydataEncodingkindByteArraytypestringDatammcif_pdbx.dicoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamedict_versiondataencodingkindFixedPointfactorsrcType!kindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypedatamasknamedict_locationdataencodingkindStringArraydataEncodingkindByteArraytypestringData6http://mmcif.pdb.org/dictionaries/ascii/mmcif_pdbx.dicoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsets6datamaskrowCountname_database_2columnsnamedatabase_iddataencodingkindStringArraydataEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataPDBWWPDBoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamedatabase_codedataencodingkindStringArraydataEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringData200LD_1000177550offsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsets datamaskrowCountname_pdbx_database_statuscolumnsnamestatus_codedataencodingkindStringArraydataEncodingkindByteArraytypestringDataRELoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknameentry_iddataencodingkindStringArraydataEncodingkindByteArraytypestringData200LoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamerecvd_initial_deposition_datedataencodingkindStringArraydataEncodingkindByteArraytypestringData1995-11-06offsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsets datamasknamedeposit_sitedataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanameprocess_sitedataencodingkindStringArraydataEncodingkindByteArraytypestringDataBNLoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknameSG_entrydataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamestatus_code_sfdataencodingkindStringArraydataEncodingkindByteArraytypestringDataRELoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamepdb_format_compatibledataencodingkindStringArraydataEncodingkindByteArraytypestringDataYoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamestatus_code_mrdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamestatus_code_csdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamemethods_development_categorydataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatarowCountname_audit_authorcolumnsnamenamedataencodingkindStringArraydataEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringData2Baldwin, E.Xu, J.Hajiseyedjavadi, O.Matthews, B.W.offsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsets datamasknamepdbx_ordinaldataencodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypedatamaskrowCountname_citationcolumnsnameiddataencodingkindStringArraydataEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataprimary1234offsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknametitledataencodingkindStringArraydataEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataThermodynamic and structural compensation in "size-switch" core repacking variants of bacteriophage T4 lysozyme.The Role of Backbone Flexibility in the Accommodation of Variants that Repack the Core of T4 LysozymeControl of Enzyme Activity by an Engineered Disulfide BondExpression and Nitrogen-15 Labeling of Proteins for Proton and Nitrogen-15 Nuclear Magnetic ResonanceStructure of Bacteriophage T4 Lysozyme Refined at 1.7 Angstroms ResolutionoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetspe:eJdatamasknamejournal_abbrevdataencodingkindStringArraydataEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsigned§srcSizekindByteArraytypestringData"J.Mol.Biol.ScienceMethods Enzymol.offsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsets datamasknamejournal_volumedataencodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsigned§srcSizekindByteArraytypedatamasknamepage_firstdataencodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsigned§srcSizekindByteArraytypedata emasknamepage_lastdataencodingkindDeltaorigin/srcTypekindRunLengthsrcTypesrcSizekindIntegerPackingbyteCountisUnsigned§srcSizekindByteArraytypedata 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datamasknamejournal_id_CSDdataencodingkindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypedataF&&qFmasknamebook_publisherdataencodingkindStringArraydataEncodingkindRunLengthsrcTypesrcSizekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepdbx_database_id_PubMeddataencodingkindDeltaorigind#srcTypekindRunLengthsrcTypesrcSizekindByteArraytypedataݛ{maskencodingkindByteArraytypedatanamepdbx_database_id_DOIdataencodingkindStringArraydataEncodingkindRunLengthsrcTypesrcSizekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringData10.1006/jmbi.1996.0338offsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatarowCountname_citation_authorcolumnsnamecitation_iddataencodingkindStringArraydataEncodingkindRunLengthsrcTypesrcSizekindIntegerPackingbyteCountisUnsignedçsrcSize 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NAKLKPVYDSLDAVRRAALINMVFQMGETGVAGFTNSLRMAQQKRWDEAAVNLAKSRWYNQTPNRAKRVITTFRTGTWDA YKNLoffsetEncodingkindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamepdbx_seq_one_letter_code_candataencodingkindStringArraydataEncodingkindByteArraytypestringData٦MNIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLNAAKSELDKAIGRNTNGVITKDEAEKLFNQDVDAAVRGILR NAKLKPVYDSLDAVRRAALINMVFQMGETGVAGFTNSLRMAQQKRWDEAAVNLAKSRWYNQTPNRAKRVITTFRTGTWDA YKNLoffsetEncodingkindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamepdbx_strand_iddataencodingkindStringArraydataEncodingkindByteArraytypestringDataAoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamepdbx_target_identifierdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatarowCountname_entity_poly_seqcolumnsnameentity_iddataencodingkindRunLengthsrcTypesrcSize̤kindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypedatamasknamenumdataencodingkindDeltaoriginsrcTypekindRunLengthsrcTypesrcSize̤kindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypedatamasknamemon_iddataencodingkindStringArraydataEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsigned§srcSize̤kindByteArraytypestringData9METASNILEPHEGLULEUARGASPGLYLYSTYRTHRHISSERPROALAVALGLNTRPoffsetEncodingkindDeltaoriginsrcTypekindRunLengthsrcTypesrcSizekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdataĤ         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latooffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsets"datamasknamegene_src_straindataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamegene_src_tissuedataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamegene_src_tissue_fractiondataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamegene_src_detailsdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepdbx_gene_src_fragmentdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepdbx_gene_src_scientific_namedataencodingkindStringArraydataEncodingkindByteArraytypestringDataEnterobacteria 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T4offsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamepdbx_gene_src_cell_linedataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepdbx_gene_src_atccdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepdbx_gene_src_organdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepdbx_gene_src_organelledataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepdbx_gene_src_celldataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepdbx_gene_src_cellular_locationdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamehost_org_common_namedataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepdbx_host_org_scientific_namedataencodingkindStringArraydataEncodingkindByteArraytypestringDataEscherichia colioffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamepdbx_host_org_ncbi_taxonomy_iddataencodingkindByteArraytypedata2masknamehost_org_genusdataencodingkindStringArraydataEncodingkindByteArraytypestringDataEscherichiaoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsets datamasknamepdbx_host_org_genedataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepdbx_host_org_organdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamehost_org_speciesdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepdbx_host_org_tissuedataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepdbx_host_org_tissue_fractiondataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepdbx_host_org_straindataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepdbx_host_org_variantdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepdbx_host_org_cell_linedataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepdbx_host_org_atccdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedataname pdbx_host_org_culture_collectiondataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepdbx_host_org_celldataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepdbx_host_org_organelledataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepdbx_host_org_cellular_locationdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepdbx_host_org_vector_typedataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepdbx_host_org_vectordataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamehost_org_detailsdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanameexpression_system_iddataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanameplasmid_namedataencodingkindStringArraydataEncodingkindByteArraytypestringDataM13offsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknameplasmid_detailsdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepdbx_descriptiondataencodingkindStringArraydataEncodingkindByteArraytypestringDataٻMUTANT GENE WAS DERIVED FROM SITE-DIRECTED MUTAGENESIS OF THE GENE FOR CYS-FREE WILDTYPE T4 LYSOZYME IN M13 USING THE METHOD OF KUNKEL AND THE VECTOR SYSTEM DESCRIBED IN REFERENCE 3 BELOWoffsetEncodingkindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskrowCountname_struct_refcolumnsnameiddataencodingkindByteArraytypedatamasknamedb_namedataencodingkindStringArraydataEncodingkindByteArraytypestringDataUNPoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamedb_codedataencodingkindStringArraydataEncodingkindByteArraytypestringDataLYCV_BPT4offsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsets datamasknameentity_iddataencodingkindByteArraytypedatamasknamepdbx_db_accessiondataencodingkindStringArraydataEncodingkindByteArraytypestringDataP00720offsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamepdbx_align_begindataencodingkindByteArraytypedatamasknamepdbx_seq_one_letter_codedataencodingkindStringArraydataEncodingkindByteArraytypestringData٦MNIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLNAAKSELDKAIGRNCNGVITKDEAEKLFNQDVDAAVRGILR NAKLKPVYDSLDAVRRCALINMVFQMGETGVAGFTNSLRMLQQKRWDEAAVNLAKSRWYNQTPNRAKRVITTFRTGTWDA YKNLoffsetEncodingkindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamepdbx_db_isoformdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatarowCountname_struct_ref_seqcolumnsnamealign_iddataencodingkindByteArraytypedatamasknameref_iddataencodingkindByteArraytypedatamasknamepdbx_PDB_id_codedataencodingkindStringArraydataEncodingkindByteArraytypestringData200LoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamepdbx_strand_iddataencodingkindStringArraydataEncodingkindByteArraytypestringDataAoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknameseq_align_begdataencodingkindByteArraytypedatamasknamepdbx_seq_align_beg_ins_codedataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanameseq_align_enddataencodingkindByteArraytypedatamasknamepdbx_seq_align_end_ins_codedataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepdbx_db_accessiondataencodingkindStringArraydataEncodingkindByteArraytypestringDataP00720offsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamedb_align_begdataencodingkindByteArraytypedatamasknamepdbx_db_align_beg_ins_codedataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamedb_align_enddataencodingkindByteArraytypedatamasknamepdbx_db_align_end_ins_codedataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepdbx_auth_seq_align_begdataencodingkindByteArraytypedatamasknamepdbx_auth_seq_align_enddataencodingkindByteArraytypedatamaskrowCountname_struct_ref_seq_difcolumnsnamealign_iddataencodingkindRunLengthsrcTypesrcSizekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypedatamasknamepdbx_pdb_id_codedataencodingkindStringArraydataEncodingkindRunLengthsrcTypesrcSizekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringData200LoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamemon_iddataencodingkindStringArraydataEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataTHRALAoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamepdbx_pdb_strand_iddataencodingkindStringArraydataEncodingkindRunLengthsrcTypesrcSizekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataAoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknameseq_numdataencodingkindDeltaorigin6srcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypedata+masknamepdbx_pdb_ins_codedataencodingkindStringArraydataEncodingkindRunLengthsrcTypesrcSizekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepdbx_seq_db_namedataencodingkindStringArraydataEncodingkindRunLengthsrcTypesrcSizekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataUNPoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamepdbx_seq_db_accession_codedataencodingkindStringArraydataEncodingkindRunLengthsrcTypesrcSizekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataP00720offsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamedb_mon_iddataencodingkindStringArraydataEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataCYSLEUoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamepdbx_seq_db_seq_numdataencodingkindDeltaorigin6srcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypedata+masknamedetailsdataencodingkindStringArraydataEncodingkindRunLengthsrcTypesrcSizekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataCONFLICToffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamepdbx_auth_seq_numdataencodin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linkingnon-polymerpeptide linkingoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsets data masknamemon_nstd_flagdataencodingkindStringArraydataEncodingkindRunLengthsrcTypesrcSizekindIntegerPackingbyteCountisUnsignedçsrcSize kindByteArraytypestringDatayoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdata  maskencodingkindByteArraytypedatanamenamedataencodingkindStringArraydataEncodingkindDeltaoriginsrcTypekindRunLengthsrcTypesrcSizekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataALANINEARGININEASPARAGINEASPARTIC ACIDBETA-MERCAPTOETHANOLCHLORIDE IONCYSTEINEGLUTAMINEGLUTAMIC ACIDGLYCINEHISTIDINEWATERISOLEUCINELEUCINELYSINEMETHIONINEPHENYLALANINEPROLINESERINETHREONINETRYPTOPHANTYROSINEVALINEoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsets       datamasknamepdbx_synonymsdataencodingkindStringArraydataEncodingkindRunLengthsrcTypesrcSizekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindRunLengthsrcTypesrcSizekindByteArraytypedatanameformuladataencodingkindStringArraydataEncodingkindDeltaoriginsrcTypekindRunLengthsrcTypesrcSizekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataC3 H7 N O2C6 H15 N4 O2 1C4 H8 N2 O3C4 H7 N O4C2 H6 O SCl -1C3 H7 N O2 SC5 H10 N2 O3C5 H9 N O4C2 H5 N O2C6 H10 N3 O2 1H2 OC6 H13 N O2C6 H15 N2 O2 1C5 H11 N O2 SC9 H11 N O2C5 H9 N O2C3 H7 N O3C4 H9 N O3C11 H12 N2 O2C9 H11 N O3C5 H11 N O2offsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsets     data  masknameformula_weightdataencodingkindFixedPointfactorsrcType!kindDeltaorigin\srcTypekindIntegerPackingbyteCountisUnsigned§srcSizekindByteArraytypedataZfPFHNa<] :>j>u6tLՅmaskrowCountname_exptlcolumnsnameentry_iddataencodingkindStringArraydataEncodingkindByteArraytypestringData200LoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamemethoddataencodingkindStringArraydataEncodingkindByteArraytypestringDataX-RAY DIFFRACTIONoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamecrystals_numberdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatarowCountname_exptl_crystalcolumnsnameiddataencodingkindByteArraytypedatamasknamedensity_measdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamedensity_MatthewsdataencodingkindFixedPointfactordsrcType!kindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypedatamasknamedensity_percent_soldataencodingkindFixedPointfactordsrcType!kindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypedatamasknamedescriptiondataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatarowCountname_exptl_crystal_growcolumnsnamecrystal_iddataencodingkindByteArraytypedatamasknamemethoddataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanametempdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanametemp_detailsdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepHdataencodingkindFixedPointfactor srcType!kindDeltaoriginCsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypedatamasknamepdbx_pH_rangedataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepdbx_detailsdataencodingkindStringArraydataEncodingkindByteArraytypestringDatapH 6.7offsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskrowCountname_diffrncolumnsnameiddataencodingkindByteArraytypedatamasknameambient_tempdataencodingkindByteArraytypedata*masknameambient_temp_detailsdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamecrystal_iddataencodingkindByteArraytypedatamaskrowCountname_diffrn_detectorcolumnsnamediffrn_iddataencodingkindByteArraytypedatamasknamedetectordataencodingkindStringArraydataEncodingkindByteArraytypestringDataAREA DETECTORoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsets datamasknametypedataencodingkindStringArraydataEncodingkindByteArraytypestringDataXUONG-HAMLIN MULTIWIREoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamepdbx_collection_datedataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamedetailsdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatarowCountname_diffrn_radiationcolumnsnamediffrn_iddataencodingkindByteArraytypedatamasknamewavelength_iddataencodingkindByteArraytypedatamasknamepdbx_monochromatic_or_laue_m_ldataencodingkindStringArraydataEncodingkindByteArraytypestringDataMoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamemonochromatordataencodingkindStringArraydataEncodingkindByteArraytypestringDataGRAPHITEoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamepdbx_diffrn_protocoldataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepdbx_scattering_typedataencodingkindStringArraydataEncodingkindByteArraytypestringDatax-rayoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskrowCountname_diffrn_radiation_wavelengthcolumnsnameiddataencodingkindByteArraytypedatamasknamewavelengthdataencodingkindByteArraytype!dataz6?masknamewtdataencodingkindFixedPointfactor 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srcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypedatamaskrowCountname_diffrn_sourcecolumnsnamediffrn_iddataencodingkindByteArraytypedatamasknamesourcedataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanametypedataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepdbx_synchrotron_sitedataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepdbx_synchrotron_beamlinedataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepdbx_wavelengthdataencodingkindByteArraytype!dataz6?masknamepdbx_wavelength_listdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatarowCountname_reflnscolumnsnameentry_iddataencodingkindStringArraydataEncodingkindByteArraytypestringData200LoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknameobserved_criterion_sigma_IdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanameobserved_criterion_sigma_FdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamed_resolution_lowdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamed_resolution_highdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamenumber_obsdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamenumber_alldataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepercent_possible_obsdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepdbx_Rmerge_I_obsdataencodingkindFixedPointfactorsrcType!kindDeltaorigin srcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypedatamasknamepdbx_Rsym_valuedataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepdbx_netI_over_sigmaIdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanameB_iso_Wilson_estimatedataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepdbx_redundancydataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepdbx_diffrn_iddataencodingkindByteArraytypedatamasknamepdbx_ordinaldataencodingkindByteArraytypedatamaskrowCountname_refinecolumns:nameentry_iddataencodingkindStringArraydataEncodingkindByteArraytypestringData200LoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamels_number_reflns_obsdataencodingkindByteArraytypedata8masknamels_number_reflns_alldataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepdbx_ls_sigma_IdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepdbx_ls_sigma_FdataencodingkindFixedPointfactor srcType!kindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypedatamasknamepdbx_data_cutoff_high_absFdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepdbx_data_cutoff_low_absFdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepdbx_data_cutoff_high_rms_absFdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamels_d_res_lowdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamels_d_res_highdataencodingkindFixedPointfactordsrcType!kindDeltaoriginçsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypedatamasknamels_percent_reflns_obsdataencodingkindByteArraytypedataXmasknamels_R_factor_obsdataencodingkindFixedPointfactorsrcType!kindDeltaorigin̰srcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypedatamasknamels_R_factor_alldataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamels_R_factor_R_workdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamels_R_factor_R_freedataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamels_R_factor_R_free_errordataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedataname 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SPACE GROUP, P3(2)21, IS ISOMORPHOUS TO WILD TYPE. STARTING COORDINATES WERE BASED ON THE CYS-FREE WILD-TYPE MODEL.offsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetszdatamasknamepdbx_starting_modeldataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepdbx_method_to_determine_structdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepdbx_isotropic_thermal_modeldataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedataname"pdbx_stereochemistry_target_valuesdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedataname$pdbx_stereochem_target_val_spec_casedataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepdbx_R_Free_selection_detailsdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepdbx_overall_ESU_RdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepdbx_overall_ESU_R_FreedataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanameoverall_SU_MLdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanameoverall_SU_BdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepdbx_refine_iddataencodingkindStringArraydataEncodingkindByteArraytypestringDataX-RAY 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DIFFRACTIONoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamecycle_iddataencodingkindStringArraydataEncodingkindByteArraytypestringDataLASToffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamepdbx_number_atoms_proteindataencodingkindByteArraytypedata masknamepdbx_number_atoms_nucleic_aciddataencodingkindByteArraytypedatamasknamepdbx_number_atoms_liganddataencodingkindByteArraytypedata 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datamasknamedev_idealdataencodingkindFixedPointfactorsrcType!kindRunLengthsrcTypesrcSize kindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypedata maskencodingkindByteArraytypedata namedev_ideal_targetdataencodingkindStringArraydataEncodingkindRunLengthsrcTypesrcSize kindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdata maskencodingkindRunLengthsrcTypesrcSize kindByteArraytypedata nameweightdataencodingkindStringArraydataEncodingkindRunLengthsrcTypesrcSize kindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdata maskencodingkindRunLengthsrcTypesrcSize kindByteArraytypedata namenumberdataencodingkindStringArraydataEncodingkindRunLengthsrcTypesrcSize kindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdata maskencodingkindRunLengthsrcTypesrcSize kindByteArraytypedata namepdbx_refine_iddataencodingkindStringArraydataEncodingkindRunLengthsrcTypesrcSize kindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataX-RAY DIFFRACTIONoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdata masknamepdbx_restraint_functiondataencodingkindStringArraydataEncodingkindRunLengthsrcTypesrcSize kindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdata maskencodingkindRunLengthsrcTypesrcSize kindByteArraytypedata rowCount name_structcolumnsnameentry_iddataencodingkindStringArraydataEncodingkindByteArraytypestringData200LoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknametitledataencodingkindStringArraydataEncodingkindByteArraytypestringDataaTHERMODYNAMIC AND STRUCTURAL COMPENSATION IN "SIZE-SWITCH" CORE-REPACKING VARIANTS OF T4 LYSOZYMEoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsadatamasknamepdbx_descriptordataencodingkindStringArraydataEncodingkindByteArraytypestringDataLYSOZYME, 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(O-GLYCOSYL)offsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknametextdataencodingkindStringArraydataEncodingkindByteArraytypestringDataACAVITIES, CORE-PACKING, PROTEIN STABILITY, HYDROLASE 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kindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataHELX_PoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdata masknameiddataencodingkindStringArraydataEncodingkindDeltaoriginsrcTypekindRunLengthsrcTypesrcSize kindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataGHELX_P1HELX_P2HELX_P3HELX_P4HELX_P5HELX_P6HELX_P7HELX_P8HELX_P9HELX_P10offsetEncodingkindDeltaoriginsrcTypekindRunLengthsrcTypesrcSize kindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsets data masknamepdbx_PDB_helix_iddataencodingkindStringArraydataEncodingkindDeltaoriginsrcTypekindRunLengthsrcTypesrcSize kindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataH1H2H3H4H5H6H7H8H9H10offsetEncodingkindDeltaoriginsrcTypekindRunLengthsrcTypesrcSize kindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsets data masknamebeg_label_comp_iddataencodingkindStringArraydataEncodingkindDeltaoriginsrcTypekindRunLengthsrcTypesrcSize kindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataILELEULYSALAGLUTHRTRPARGPROoffsetEncodingkindDeltaoriginsrcTypekindRunLengthsrcTypesrcSize kindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsets datamasknamebeg_label_asym_iddataencodingkindStringArraydataEncodingkindRunLengthsrcTypesrcSize kindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataAoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdata masknamebeg_label_seq_iddataencodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSize kindByteArraytypedata $  masknamepdbx_beg_PDB_ins_codedataencodingkindStringArraydataEncodingkindRunLengthsrcTypesrcSize kindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdata maskencodingkindRunLengthsrcTypesrcSize kindByteArraytypedata nameend_label_comp_iddataencodingkindStringArraydataEncodingkindDeltaoriginsrcTypekindRunLengthsrcTypesrcSize kindIntegerPackingbyteCountisUnsigned§srcSizekindByteArraytypestringDataGLUILEARGSERMETGLYGLNALATHRoffsetEncodingkindDeltaoriginsrcTypekindRunLengthsrcTypesrcSize kindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsets datamasknameend_label_asym_iddataencodingkindStringArraydataEncodingkindRunLengthsrcTypesrcSize kindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataAoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdata masknameend_label_seq_iddataencodingkindDeltaorigin srcTypekindIntegerPackingbyteCountisUnsignedçsrcSize kindByteArraytypedata '  masknamepdbx_end_PDB_ins_codedataencodingkindStringArraydataEncodingkindRunLengthsrcTypesrcSize kindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdata maskencodingkindRunLengthsrcTypesrcSize kindByteArraytypedata namebeg_auth_comp_iddataencodingkindStringArraydataEncodingkindDeltaoriginsrcTypekindRunLengthsrcTypesrcSize kindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataILELEULYSALAGLUTHRTRPARGPROoffsetEncodingkindDeltaoriginsrcTypekindRunLengthsrcTypesrcSize kindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsets datamasknamebeg_auth_asym_iddataencodingkindStringArraydataEncodingkindRunLengthsrcTypesrcSize kindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataAoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdata masknamebeg_auth_seq_iddataencodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSize kindByteArraytypedata $  masknameend_auth_comp_iddataencodingkindStringArraydataEncodingkindDeltaoriginsrcTypekindRunLengthsrcTypesrcSize kindIntegerPackingbyteCountisUnsigned§srcSizekindByteArraytypestringDataGLUILEARGSERMETGLYGLNALATHRoffsetEncodingkindDeltaoriginsrcTypekindRunLengthsrcTypesrcSize kindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsets datamasknameend_auth_asym_iddataencodingkindStringArraydataEncodingkindRunLengthsrcTypesrcSize kindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataAoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdata masknameend_auth_seq_iddataencodingkindDeltaorigin srcTypekindIntegerPackingbyteCountisUnsignedçsrcSize kindByteArraytypedata '  masknamepdbx_PDB_helix_classdataencodingkindRunLengthsrcTypesrcSize 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        masknamendb_seq_numdataencodingkindDeltaoriginsrcTypekindRunLengthsrcTypesrcSize̤kindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypedatamasknamepdb_seq_numdataencodingkindDeltaoriginsrcTypekindRunLengthsrcTypesrcSize̤kindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypedatamasknameauth_seq_numdataencodingkindDeltaoriginsrcTypekindRunLengthsrcTypesrcSize̤kindIntegerPackingbyteCountisUnsigned§srcSizekindByteArraytypedata "maskencodingkindRunLengthsrcTypesrcSize̤kindByteArraytypedatanamepdb_mon_iddataencodingkindStringArraydataEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsigned§srcSize̤kindByteArraytypestringData9METASNILEPHEGLULEUARGASPGLYLYSTYRTHRHISSERPROALAVALGLNTRPoffsetEncodingkindDeltaoriginsrcTypekindRunLengthsrcTypesrcSizekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdataĤ          maskencodingkindRunLengthsrcTypesrcSize̤kindByteArraytypedatanameauth_mon_iddataencodingkindStringArraydataEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsigned§srcSize̤kindByteArraytypestringData9METASNILEPHEGLULEUARGASPGLYLYSTYRTHRHISSERPROALAVALGLNTRPoffsetEncodingkindDeltaoriginsrcTypekindRunLengthsrcTypesrcSizekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdataĤ          maskencodingkindRunLengthsrcTypesrcSize̤kindByteArraytypedatanamepdb_strand_iddataencodingkindStringArraydataEncodingkindRunLengthsrcTypesrcSize̤kindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataAoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamepdb_ins_codedataencodingkindStringArraydataEncodingkindRunLengthsrcTypesrcSize̤kindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindRunLengthsrcTypesrcSize̤kindByteArraytypedatanameheterodataencodingkindStringArraydataEncodingkindRunLengthsrcTypesrcSize̤kindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDatanoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskrowCount̤name_pdbx_nonpoly_schemecolumnsnameasym_iddataencodingkindStringArraydataEncodingkindDeltaoriginsrcTypekindRunLengthsrcTypesrcSizenkindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataBCDEFoffsetEncodingkindDeltaoriginsrcTypekindRunLengthsrcTypesrcSizekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdataimasknameentity_iddataencodingkindRunLengthsrcTypesrcSizenkindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypedatajmasknamemon_iddataencodingkindStringArraydataEncodingkindRunLengthsrcTypesrcSizenkindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataCLBMEHOHoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatajmasknamendb_seq_numdataencodingkindDeltaoriginsrcTypekindRunLengthsrcTypesrcSizenkindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypedataimasknamepdb_seq_numdataencodingkindDeltaorigiṋsrcTypekindIntegerPackingbyteCountisUnsigned§srcSizenkindByteArraytypedataxX 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datamasknameoligomeric_countdataencodingkindByteArraytypedatamaskrowCountname_pdbx_struct_assembly_gencolumnsnameassembly_iddataencodingkindByteArraytypedatamasknameoper_expressiondataencodingkindByteArraytypedatamasknameasym_id_listdataencodingkindStringArraydataEncodingkindByteArraytypestringDataA,B,C,D,E,FoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsets datamaskrowCountname_pdbx_struct_oper_listcolumnsnameiddataencodingkindByteArraytypedatamasknametypedataencodingkindStringArraydataEncodingkindByteArraytypestringDataidentity operationoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamenamedataencodingkindStringArraydataEncodingkindByteArraytypestringData1_555offsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamesymmetry_operationdataencodingkindStringArraydataEncodingkindByteArraytypestringDatax,y,zoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamematrix[1][1]dataencodingkindFixedPointfactor srcType!kindDeltaorigin srcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypedatamasknamematrix[1][2]dataencodingkindFixedPointfactor srcType!kindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypedatamasknamematrix[1][3]dataencodingkindFixedPointfactor srcType!kindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypedatamasknamevector[1]dataencodingkindFixedPointfactor srcType!kindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypedatamasknamematrix[2][1]dataencodingkindFixedPointfactor srcType!kindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypedatamasknamematrix[2][2]dataencodingkindFixedPointfactor srcType!kindDeltaorigin srcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypedatamasknamematrix[2][3]dataencodingkindFixedPointfactor srcType!kindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypedatamasknamevector[2]dataencodingkindFixedPointfactor srcType!kindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypedatamasknamematrix[3][1]dataencodingkindFixedPointfactor srcType!kindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypedatamasknamematrix[3][2]dataencodingkindFixedPointfactor srcType!kindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypedatamasknamematrix[3][3]dataencodingkindFixedPointfactor srcType!kindDeltaorigin srcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypedatamasknamevector[3]dataencodingkindFixedPointfactor srcType!kindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypedatamaskrowCountname_pdbx_audit_revision_historycolumnsnameordinaldataencodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypedatamasknamedata_content_typedataencodingkindStringArraydataEncodingkindRunLengthsrcTypesrcSizekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataStructure modeloffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamemajor_revisiondataencodingkindRunLengthsrcTypesrcSizekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypedatamasknameminor_revisiondataencodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypedatamasknamerevision_datedataencodingkindStringArraydataEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringData(1996-03-082008-03-242011-07-132017-11-29offsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsets datamaskrowCountname_pdbx_audit_revision_detailscolumnsnameordinaldataencodingkindByteArraytypedatamasknamerevision_ordinaldataencodingkindByteArraytypedatamasknamedata_content_typedataencodingkindStringArraydataEncodingkindByteArraytypestringDataStructure modeloffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknameproviderdataencodingkindStringArraydataEncodingkindByteArraytypestringDatarepositoryoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsets datamasknametypedataencodingkindStringArraydataEncodingkindByteArraytypestringDataInitial releaseoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamedescriptiondataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatarowCountname_pdbx_audit_revision_groupcolumnsnameordinaldataencodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypedatamasknamerevision_ordinaldataencodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypedatamasknamedata_content_typedataencodingkindStringArraydataEncodingkindRunLengthsrcTypesrcSizekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataStructure modeloffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamegroupdataencodingkindStringArraydataEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringData2Version format complianceDerived calculationsOtheroffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskrowCountname_pdbx_audit_revision_categorycolumnsnameordinaldataencodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypedatamasknamerevision_ordinaldataencodingkindRunLengthsrcTypesrcSizekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypedatamasknamedata_content_typedataencodingkindStringArraydataEncodingkindRunLengthsrcTypesrcSizekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataStructure modeloffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamecategorydataencodingkindStringArraydataEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringData/pdbx_database_statusstruct_confstruct_conf_typeoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsets datamaskrowCountname_pdbx_audit_revision_itemcolumnsnameordinaldataencodingkindByteArraytypedatamasknamerevision_ordinaldataencodingkindByteArraytypedatamasknamedata_content_typedataencodingkindStringArraydataEncodingkindByteArraytypestringDataStructure modeloffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknameitemdataencodingkindStringArraydataEncodingkindByteArraytypestringData"_pdbx_database_status.process_siteoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsets"datamaskrowCountname_softwarecolumnsnamenamedataencodingkindStringArraydataEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataTNTXUONG-HAMLINoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsets datamasknameclassificationdataencodingkindStringArraydataEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDatarefinementdata reductionoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsets datamasknameversiondataencodingkindStringArraydataEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringData(DETECTOR SYSTEM)offsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamecitation_iddataencodingkindStringArraydataEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepdbx_ordinaldataencodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypedatamaskrowCountname_pdbx_validate_close_contactcolumnsnameiddataencodingkindByteArraytypedatamasknamePDB_model_numdataencodingkindByteArraytypedatamasknameauth_atom_id_1dataencodingkindStringArraydataEncodingkindByteArraytypestringDataS2offsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknameauth_asym_id_1dataencodingkindStringArraydataEncodingkindByteArraytypestringDataAoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknameauth_comp_id_1dataencodingkindStringArraydataEncodingkindByteArraytypestringDataBMEoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknameauth_seq_id_1dataencodingkindByteArraytypedatamasknamePDB_ins_code_1dataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamelabel_alt_id_1dataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanameauth_atom_id_2dataencodingkindStringArraydataEncodingkindByteArraytypestringDataS2offsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknameauth_asym_id_2dataencodingkindStringArraydataEncodingkindByteArraytypestringDataAoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknameauth_comp_id_2dataencodingkindStringArraydataEncodingkindByteArraytypestringDataBMEoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknameauth_seq_id_2dataencodingkindByteArraytypedatamasknamePDB_ins_code_2dataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamelabel_alt_id_2dataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamedistdataencodingkindFixedPointfactordsrcType!kindDeltaoriginΧsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypedatamaskrowCountname_pdbx_validate_symm_contactcolumnsnameiddataencodingkindByteArraytypedatamasknamePDB_model_numdataencodingkindByteArraytypedatamasknameauth_atom_id_1dataencodingkindStringArraydataEncodingkindByteArraytypestringDataO1offsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknameauth_asym_id_1dataencodingkindStringArraydataEncodingkindByteArraytypestringDataAoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknameauth_comp_id_1dataencodingkindStringArraydataEncodingkindByteArraytypestringDataBMEoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknameauth_seq_id_1dataencodingkindByteArraytypedatamasknamePDB_ins_code_1dataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamelabel_alt_id_1dataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamesite_symmetry_1dataencodingkindStringArraydataEncodingkindByteArraytypestringData1_555offsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknameauth_atom_id_2dataencodingkindStringArraydataEncodingkindByteArraytypestringDataO1offsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknameauth_asym_id_2dataencodingkindStringArraydataEncodingkindByteArraytypestringDataAoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknameauth_comp_id_2dataencodingkindStringArraydataEncodingkindByteArraytypestringDataBMEoffsetEncodingki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cif2bcifversion0.3.0dataBlocksheader200Lcategories9name_entrycolumnsnameiddataencodingkindStringArraydataEncodingkindByteArraytypestringData200LoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskrowCountname_citationcolumnsnamejournal_abbrevdataencodingkindStringArraydataEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsigned§srcSizekindByteArraytypestringData!J.Mol.Biol.ScienceMethods EnzymoloffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsets datamasknamepdbx_database_id_DOIdataencodingkindStringArraydataEncodingkindRunLengthsrcTypesrcSizekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringData10.1006/jmbi.1996.0338offsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamebook_publisherdataencodingkindStringArraydataEncodingkindRunLengthsrcTypesrcSizekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamejournal_id_CSDdataencodingkindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypedataF&&qFmasknametitledataencodingkindStringArraydataEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataThermodynamic and structural compensation in "size-switch" core repacking variants of bacteriophage T4 lysozyme.The role of backbone flexibility in the accommodation of variants that repack the core of T4 lysozyme.Control of enzyme activity by an engineered disulfide bond.Expression and nitrogen-15 labeling of proteins for proton and nitrogen-15 nuclear magnetic resonance.Structure of Bacteriophage T4 Lysozyme Refined at 1.7 Angstroms ResolutionoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetspf;fJdatamasknamecountrydataencodingkindStringArraydataEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsigned§srcSizekindByteArraytypestringDataUKUSoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamepdbx_database_id_PubMeddataencodingkindDeltaorigind#srcTypekindByteArraytypedatacwmaskencodingkindByteArraytypedatanamepage_firstdataencodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsigned§srcSizekindByteArraytypedata 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datamasknameyeardataencodingkindDeltaorigiņsrcTypekindIntegerPackingbyteCountisUnsigned§srcSizekindByteArraytypedatamasknamejournal_id_ASTMdataencodingkindStringArraydataEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsigned§srcSizekindByteArraytypestringDataJMOBAKSCIEASMENZAUoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknameiddataencodingkindStringArraydataEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataprimary1234offsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskrowCountname_citation_authorcolumnsnameordinaldataencodingkindDeltaoriginsrcTypekindRunLengthsrcTypesrcSizekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypedatamasknamenamedataencodingkindStringArraydataEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsigned§srcSizekindByteArraytypestringData٩Baldwin, E.Xu, J.Hajiseyedjavadi, O.Baase, W.A.Matthews, B.W.Weaver, L.H.Baldwin, E.P.Muchmore, D.C.McIntosh, L.P.Russell, C.B.Anderson, D.E.Dahlquist, F.W.Matsumura, M.offsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsets     datamasknamecitation_iddataencodingkindStringArraydataEncodingkindRunLengthsrcTypesrcSizekindIntegerPackingbyteCountisUnsignedçsrcSize kindByteArraytypestringDataprimary4132offsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdata 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1offsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamepdbx_full_space_group_name_H-MdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamecell_settingdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanameInt_Tables_numberdataencodingkindByteArraytypedatamaskrowCountname_entitycolumnsnameiddataencodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypedatamasknametypedataencodingkindStringArraydataEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDatapolymernon-polymerwateroffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsets datamasknamesrc_methoddataencodingkindStringArraydataEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDatamansynnatoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamepdbx_descriptiondataencodingkindStringArraydataEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringData-LYSOZYMECHLORIDE IONBETA-MERCAPTOETHANOLwateroffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsets datamasknameformula_weightdataencodingkindFixedPointfactorsrcType!kindDeltaoriginsrcTypekindByteArraytypedata*masknamepdbx_number_of_moleculesdataencodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypedatahmasknamepdbx_ecdataencodingkindStringArraydataEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringData3.2.1.17offsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepdbx_mutationdataencodingkindStringArraydataEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataC54T, C97A, L121AoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepdbx_fragmentdataencodingkindStringArraydataEncodingkindRunLengthsrcTypesrcSizekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamedetailsdataencodingkindStringArraydataEncodingkindRunLengthsrcTypesrcSizekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatarowCountname_entity_polycolumnsnameentity_iddataencodingkindByteArraytypedatamasknametypedataencodingkindStringArraydataEncodingkindByteArraytypestringDatapolypeptide(L)offsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamenstd_linkagedataencodingkindStringArraydataEncodingkindByteArraytypestringDatanooffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamenstd_monomerdataencodingkindStringArraydataEncodingkindByteArraytypestringDatanooffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamepdbx_seq_one_letter_codedataencodingkindStringArraydataEncodingkindByteArraytypestringData٦MNIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLNAAKSELDKAIGRNTNGVITKDEAEKLFNQDVDAAVRGILR 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        masknameheterodataencodingkindStringArraydataEncodingkindRunLengthsrcTypesrcSize̤kindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDatanoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskrowCount̤name_entity_src_gencolumns0nameentity_iddataencodingkindByteArraytypedatamasknamepdbx_src_iddataencodingkindByteArraytypedatamasknamepdbx_alt_source_flagdataencodingkindStringArraydataEncodingkindByteArraytypestringDatasampleoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamepdbx_seq_typedataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepdbx_beg_seq_numdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepdbx_end_seq_numdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamegene_src_common_namedataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamegene_src_genusdataencodingkindStringArraydataEncodingkindByteArraytypestringDataT4-like virusesoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamepdbx_gene_src_genedataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamegene_src_speciesdataencodingkindStringArraydataEncodingkindByteArraytypestringData"Enterobacteria phage T4 sensu latooffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsets"datamasknamegene_src_straindataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamegene_src_tissuedataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamegene_src_tissue_fractiondataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamegene_src_detailsdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepdbx_gene_src_fragmentdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepdbx_gene_src_scientific_namedataencodingkindStringArraydataEncodingkindByteArraytypestringDataEnterobacteria phage T4offsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamepdbx_gene_src_ncbi_taxonomy_iddataencodingkindByteArraytypedata)masknamepdbx_gene_src_variantdataencodingkindStringArraydataEncodingkindByteArraytypestringDataCYS-FREE WILDTYPE T4offsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamepdbx_gene_src_cell_linedataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepdbx_gene_src_atccdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepdbx_gene_src_organdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepdbx_gene_src_organelledataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepdbx_gene_src_celldataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepdbx_gene_src_cellular_locationdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamehost_org_common_namedataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepdbx_host_org_scientific_namedataencodingkindStringArraydataEncodingkindByteArraytypestringDataEscherichia colioffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamepdbx_host_org_ncbi_taxonomy_iddataencodingkindByteArraytypedata2masknamehost_org_genusdataencodingkindStringArraydataEncodingkindByteArraytypestringDataEscherichiaoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsets datamasknamepdbx_host_org_genedataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepdbx_host_org_organdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamehost_org_speciesdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepdbx_host_org_tissuedataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepdbx_host_org_tissue_fractiondataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepdbx_host_org_straindataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepdbx_host_org_variantdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepdbx_host_org_cell_linedataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepdbx_host_org_atccdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedataname pdbx_host_org_culture_collectiondataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepdbx_host_org_celldataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepdbx_host_org_organelledataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepdbx_host_org_cellular_locationdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepdbx_host_org_vector_typedataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepdbx_host_org_vectordataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamehost_org_detailsdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanameexpression_system_iddataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanameplasmid_namedataencodingkindStringArraydataEncodingkindByteArraytypestringDataM13offsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknameplasmid_detailsdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepdbx_descriptiondataencodingkindStringArraydataEncodingkindByteArraytypestringDataٻMUTANT GENE WAS DERIVED FROM SITE-DIRECTED MUTAGENESIS OF THE GENE FOR CYS-FREE WILDTYPE T4 LYSOZYME IN M13 USING THE METHOD OF KUNKEL AND THE VECTOR SYSTEM DESCRIBED IN REFERENCE 3 BELOWoffsetEncodingkindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskrowCountname_struct_refcolumnsnameiddataencodingkindByteArraytypedatamasknamedb_namedataencodingkindStringArraydataEncodingkindByteArraytypestringDataUNPoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamedb_codedataencodingkindStringArraydataEncodingkindByteArraytypestringDataLYCV_BPT4offsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsets datamasknameentity_iddataencodingkindByteArraytypedatamasknamepdbx_db_accessiondataencodingkindStringArraydataEncodingkindByteArraytypestringDataP00720offsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamepdbx_align_begindataencodingkindByteArraytypedatamasknamepdbx_seq_one_letter_codedataencodingkindStringArraydataEncodingkindByteArraytypestringData٦MNIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLNAAKSELDKAIGRNCNGVITKDEAEKLFNQDVDAAVRGILR NAKLKPVYDSLDAVRRCALINMVFQMGETGVAGFTNSLRMLQQKRWDEAAVNLAKSRWYNQTPNRAKRVITTFRTGTWDA YKNLoffsetEncodingkindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamepdbx_db_isoformdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatarowCountname_struct_ref_seqcolumnsnamealign_iddataencodingkindByteArraytypedatamasknameref_iddataencodingkindByteArraytypedatamasknamepdbx_PDB_id_codedataencodingkindStringArraydataEncodingkindByteArraytypestringData200LoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamepdbx_strand_iddataencodingkindStringArraydataEncodingkindByteArraytypestringDataAoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknameseq_align_begdataencodingkindByteArraytypedatamasknamepdbx_seq_align_beg_ins_codedataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanameseq_align_enddataencodingkindByteArraytypedatamasknamepdbx_seq_align_end_ins_codedataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepdbx_db_accessiondataencodingkindStringArraydataEncodingkindByteArraytypestringDataP00720offsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamedb_align_begdataencodingkindByteArraytypedatamasknamepdbx_db_align_beg_ins_codedataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamedb_align_enddataencodingkindByteArraytypedatamasknamepdbx_db_align_end_ins_codedataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepdbx_auth_seq_align_begdataencodingkindByteArraytypedatamasknamepdbx_auth_seq_align_enddataencodingkindByteArraytypedatamaskrowCountname_struct_ref_seq_difcolumnsnamealign_iddataencodingkindRunLengthsrcTypesrcSizekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypedatamasknamepdbx_pdb_id_codedataencodingkindStringArraydataEncodingkindRunLengthsrcTypesrcSizekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringData200LoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamemon_iddataencodingkindStringArraydataEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataTHRALAoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamepdbx_pdb_strand_iddataencodingkindStringArraydataEncodingkindRunLengthsrcTypesrcSizekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataAoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknameseq_numdataencodingkindDeltaorigin6srcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypedata+masknamepdbx_pdb_ins_codedataencodingkindStringArraydataEncodingkindRunLengthsrcTypesrcSizekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepdbx_seq_db_namedataencodingkindStringArraydataEncodingkindRunLengthsrcTypesrcSizekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataUNPoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamepdbx_seq_db_accession_codedataencodingkindStringArraydataEncodingkindRunLengthsrcTypesrcSizekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataP00720offsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamedb_mon_iddataencodingkindStringArraydataEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataCYSLEUoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamepdbx_seq_db_seq_numdataencodingkindDeltaorigin6srcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypedata+masknamedetailsdataencodingkindStringArraydataEncodingkindRunLengthsrcTypesrcSizekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataConflictoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamepdbx_auth_seq_numdataencodingkindDeltaorigin6srcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypedata+masknamepdbx_ordinaldataencodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypedatamaskrowCountname_chem_compcolumnsnameiddataencodingkindStringArraydataEncodingkindDeltaoriginsrcTypekindRunLengthsrcTypesrcSizekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataDALAARGASNASPBMECLCYSGLNGLUGLYHISHOHILELEULYSMETPHEPROSERTHRTRPTYRVALoffsetEncodingkindDeltaoriginsrcTypekindRunLengthsrcTypesrcSizekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknametypedataencodingkindStringArraydataEncodingkindRunLengthsrcTypesrcSizekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringData+L-peptide linkingnon-polymerpeptide linkingoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsets data masknamemon_nstd_flagdataencodingkindStringArraydataEncodingkindRunLengthsrcTypesrcSizekindIntegerPackingbyteCountisUnsignedçsrcSize kindByteArraytypestringDatayoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdata  maskencodingkindByteArraytypedatanamenamedataencodingkindStringArraydataEncodingkindDeltaoriginsrcTypekindRunLengthsrcTypesrcSizekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataALANINEARGININEASPARAGINEASPARTIC ACIDBETA-MERCAPTOETHANOLCHLORIDE IONCYSTEINEGLUTAMINEGLUTAMIC ACIDGLYCINEHISTIDINEWATERISOLEUCINELEUCINELYSINEMETHIONINEPHENYLALANINEPROLINESERINETHREONINETRYPTOPHANTYROSINEVALINEoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsets       datamasknamepdbx_synonymsdataencodingkindStringArraydataEncodingkindRunLengthsrcTypesrcSizekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindRunLengthsrcTypesrcSizekindByteArraytypedatanameformuladataencodingkindStringArraydataEncodingkindDeltaoriginsrcTypekindRunLengthsrcTypesrcSizekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataC3 H7 N O2C6 H15 N4 O2 1C4 H8 N2 O3C4 H7 N O4C2 H6 O SCl -1C3 H7 N O2 SC5 H10 N2 O3C5 H9 N O4C2 H5 N O2C6 H10 N3 O2 1H2 OC6 H13 N O2C6 H15 N2 O2 1C5 H11 N O2 SC9 H11 N O2C5 H9 N O2C3 H7 N O3C4 H9 N O3C11 H12 N2 O2C9 H11 N O3C5 H11 N O2offsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsets     data  masknameformula_weightdataencodingkindFixedPointfactorsrcType!kindDeltaorigin\srcTypekindIntegerPackingbyteCountisUnsigned§srcSizekindByteArraytypedataZfPFHNa<] :>j>u6tLՅmaskrowCountname_exptlcolumnsnameentry_iddataencodingkindStringArraydataEncodingkindByteArraytypestringData200LoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamemethoddataencodingkindStringArraydataEncodingkindByteArraytypestringDataX-ray diffractionoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamecrystals_numberdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatarowCountname_exptl_crystalcolumnsnameiddataencodingkindByteArraytypedatamasknamedensity_measdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamedensity_MatthewsdataencodingkindFixedPointfactordsrcType!kindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypedatamasknamedensity_percent_soldataencodingkindFixedPointfactordsrcType!kindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypedatamasknamedescriptiondataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatarowCountname_exptl_crystal_growcolumnsnamecrystal_iddataencodingkindByteArraytypedatamasknamemethoddataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanametempdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanametemp_detailsdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepHdataencodingkindFixedPointfactor srcType!kindDeltaoriginCsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypedatamasknamepdbx_pH_rangedataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepdbx_detailsdataencodingkindStringArraydataEncodingkindByteArraytypestringDatapH 6.7offsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskrowCountname_diffrncolumnsnameiddataencodingkindByteArraytypedatamasknameambient_tempdataencodingkindByteArraytypedata*masknameambient_temp_detailsdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamecrystal_iddataencodingkindByteArraytypedatamaskrowCountname_diffrn_detectorcolumnsnamediffrn_iddataencodingkindByteArraytypedatamasknamedetectordataencodingkindStringArraydataEncodingkindByteArraytypestringDataArea detectoroffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsets datamasknametypedataencodingkindStringArraydataEncodingkindByteArraytypestringDataXUONG-HAMLIN MULTIWIREoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamepdbx_collection_datedataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamedetailsdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatarowCountname_diffrn_radiationcolumnsnamediffrn_iddataencodingkindByteArraytypedatamasknamewavelength_iddataencodingkindByteArraytypedatamasknamepdbx_monochromatic_or_laue_m_ldataencodingkindStringArraydataEncodingkindByteArraytypestringDataMoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamemonochromatordataencodingkindStringArraydataEncodingkindByteArraytypestringDataGRAPHITEoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamepdbx_diffrn_protocoldataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepdbx_scattering_typedataencodingkindStringArraydataEncodingkindByteArraytypestringDatax-rayoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskrowCountname_diffrn_radiation_wavelengthcolumnsnameiddataencodingkindByteArraytypedatamasknamewavelengthdataencodingkindByteArraytype!dataz6?masknamewtdataencodingkindFixedPointfactor srcType!kindDeltaorigin srcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypedatamaskrowCountname_diffrn_sourcecolumnsnamediffrn_iddataencodingkindByteArraytypedatamasknamesourcedataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanametypedataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepdbx_synchrotron_sitedataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepdbx_synchrotron_beamlinedataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepdbx_wavelengthdataencodingkindByteArraytype!dataz6?masknamepdbx_wavelength_listdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatarowCountname_reflnscolumnsnameentry_iddataencodingkindStringArraydataEncodingkindByteArraytypestringData200LoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknameobserved_criterion_sigma_IdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanameobserved_criterion_sigma_FdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamed_resolution_lowdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamed_resolution_highdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamenumber_obsdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamenumber_alldataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepercent_possible_obsdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepdbx_Rmerge_I_obsdataencodingkindFixedPointfactorsrcType!kindDeltaorigin srcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypedatamasknamepdbx_Rsym_valuedataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepdbx_netI_over_sigmaIdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanameB_iso_Wilson_estimatedataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepdbx_redundancydataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepdbx_diffrn_iddataencodingkindByteArraytypedatamasknamepdbx_ordinaldataencodingkindByteArraytypedatamaskrowCountname_refinecolumns:nameentry_iddataencodingkindStringArraydataEncodingkindByteArraytypestringData200LoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamels_number_reflns_obsdataencodingkindByteArraytypedata8masknamels_number_reflns_alldataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepdbx_ls_sigma_IdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepdbx_ls_sigma_FdataencodingkindFixedPointfactor 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SPACE GROUP, P3(2)21, IS ISOMORPHOUS TO WILD TYPE. STARTING COORDINATES WERE BASED ON THE CYS-FREE WILD-TYPE MODEL.offsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetszdatamasknamepdbx_starting_modeldataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepdbx_method_to_determine_structdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepdbx_isotropic_thermal_modeldataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedataname"pdbx_stereochemistry_target_valuesdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedataname$pdbx_stereochem_target_val_spec_casedataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepdbx_R_Free_selection_detailsdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepdbx_overall_ESU_RdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepdbx_overall_ESU_R_FreedataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanameoverall_SU_MLdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanameoverall_SU_BdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepdbx_refine_iddataencodingkindStringArraydataEncodingkindByteArraytypestringDataX-ray 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diffractionoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamecycle_iddataencodingkindStringArraydataEncodingkindByteArraytypestringDataLASToffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamepdbx_number_atoms_proteindataencodingkindByteArraytypedata masknamepdbx_number_atoms_nucleic_aciddataencodingkindByteArraytypedatamasknamepdbx_number_atoms_liganddataencodingkindByteArraytypedata 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datamasknamedev_idealdataencodingkindFixedPointfactorsrcType!kindRunLengthsrcTypesrcSize kindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypedata maskencodingkindByteArraytypedata namedev_ideal_targetdataencodingkindStringArraydataEncodingkindRunLengthsrcTypesrcSize kindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdata maskencodingkindRunLengthsrcTypesrcSize kindByteArraytypedata nameweightdataencodingkindStringArraydataEncodingkindRunLengthsrcTypesrcSize kindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdata maskencodingkindRunLengthsrcTypesrcSize kindByteArraytypedata namenumberdataencodingkindStringArraydataEncodingkindRunLengthsrcTypesrcSize kindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdata maskencodingkindRunLengthsrcTypesrcSize kindByteArraytypedata namepdbx_refine_iddataencodingkindStringArraydataEncodingkindRunLengthsrcTypesrcSize kindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataX-ray diffractionoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdata masknamepdbx_restraint_functiondataencodingkindStringArraydataEncodingkindRunLengthsrcTypesrcSize kindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdata maskencodingkindRunLengthsrcTypesrcSize kindByteArraytypedata rowCount name_structcolumnsnameentry_iddataencodingkindStringArraydataEncodingkindByteArraytypestringData200LoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknametitledataencodingkindStringArraydataEncodingkindByteArraytypestringDataaTHERMODYNAMIC AND STRUCTURAL COMPENSATION IN "SIZE-SWITCH" CORE-REPACKING VARIANTS OF T4 LYSOZYMEoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsadatamasknamepdbx_descriptordataencodingkindStringArraydataEncodingkindByteArraytypestringDataLYSOZYME, BETA-MERCAPTOETHANOLoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamepdbx_model_detailsdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepdbx_CASP_flagdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepdbx_model_type_detailsdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatarowCountname_struct_keywordscolumnsnameentry_iddataencodingkindStringArraydataEncodingkindByteArraytypestringData200LoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamepdbx_keywordsdataencodingkindStringArraydataEncodingkindByteArraytypestringDataHYDROLASE (O-GLYCOSYL)offsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknametextdataencodingkindStringArraydataEncodingkindByteArraytypestringDataACAVITIES, CORE-PACKING, PROTEIN STABILITY, HYDROLASE 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kindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataHELX_PoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdata masknameiddataencodingkindStringArraydataEncodingkindDeltaoriginsrcTypekindRunLengthsrcTypesrcSize kindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataGHELX_P1HELX_P2HELX_P3HELX_P4HELX_P5HELX_P6HELX_P7HELX_P8HELX_P9HELX_P10offsetEncodingkindDeltaoriginsrcTypekindRunLengthsrcTypesrcSize kindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsets data masknamepdbx_PDB_helix_iddataencodingkindStringArraydataEncodingkindDeltaoriginsrcTypekindRunLengthsrcTypesrcSize kindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataH1H2H3H4H5H6H7H8H9H10offsetEncodingkindDeltaoriginsrcTypekindRunLengthsrcTypesrcSize kindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsets data masknamebeg_label_comp_iddataencodingkindStringArraydataEncodingkindDeltaoriginsrcTypekindRunLengthsrcTypesrcSize kindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataILELEULYSALAGLUTHRTRPARGPROoffsetEncodingkindDeltaoriginsrcTypekindRunLengthsrcTypesrcSize kindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsets datamasknamebeg_label_asym_iddataencodingkindStringArraydataEncodingkindRunLengthsrcTypesrcSize kindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataAoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdata masknamebeg_label_seq_iddataencodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSize kindByteArraytypedata $  masknamepdbx_beg_PDB_ins_codedataencodingkindStringArraydataEncodingkindRunLengthsrcTypesrcSize kindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdata maskencodingkindRunLengthsrcTypesrcSize kindByteArraytypedata nameend_label_comp_iddataencodingkindStringArraydataEncodingkindDeltaoriginsrcTypekindRunLengthsrcTypesrcSize kindIntegerPackingbyteCountisUnsigned§srcSizekindByteArraytypestringDataGLUILEARGSERMETGLYGLNALATHRoffsetEncodingkindDeltaoriginsrcTypekindRunLengthsrcTypesrcSize kindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsets datamasknameend_label_asym_iddataencodingkindStringArraydataEncodingkindRunLengthsrcTypesrcSize kindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataAoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdata masknameend_label_seq_iddataencodingkindDeltaorigin srcTypekindIntegerPackingbyteCountisUnsignedçsrcSize kindByteArraytypedata '  masknamepdbx_end_PDB_ins_codedataencodingkindStringArraydataEncodingkindRunLengthsrcTypesrcSize kindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdata maskencodingkindRunLengthsrcTypesrcSize kindByteArraytypedata namebeg_auth_comp_iddataencodingkindStringArraydataEncodingkindDeltaoriginsrcTypekindRunLengthsrcTypesrcSize kindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataILELEULYSALAGLUTHRTRPARGPROoffsetEncodingkindDeltaoriginsrcTypekindRunLengthsrcTypesrcSize kindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsets datamasknamebeg_auth_asym_iddataencodingkindStringArraydataEncodingkindRunLengthsrcTypesrcSize kindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataAoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdata masknamebeg_auth_seq_iddataencodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSize kindByteArraytypedata $  masknameend_auth_comp_iddataencodingkindStringArraydataEncodingkindDeltaoriginsrcTypekindRunLengthsrcTypesrcSize kindIntegerPackingbyteCountisUnsigned§srcSizekindByteArraytypestringDataGLUILEARGSERMETGLYGLNALATHRoffsetEncodingkindDeltaoriginsrcTypekindRunLengthsrcTypesrcSize kindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsets datamasknameend_auth_asym_iddataencodingkindStringArraydataEncodingkindRunLengthsrcTypesrcSize kindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataAoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdata masknameend_auth_seq_iddataencodingkindDeltaorigin srcTypekindIntegerPackingbyteCountisUnsignedçsrcSize kindByteArraytypedata '  masknamepdbx_PDB_helix_classdataencodingkindRunLengthsrcTypesrcSize kindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypedata masknamedetailsdataencodingkindStringArraydataEncodingkindRunLengthsrcTypesrcSize kindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdata maskencodingkindRunLengthsrcTypesrcSize kindByteArraytypedata namepdbx_PDB_helix_lengthdataencodingkindDeltaorigin srcTypekindIntegerPackingbyteCountisUnsigned§srcSize kindByteArraytypedata  maskrowCount 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kindByteArraytypedataQ              !"# $%&'()*+ ,- ./0 1234 56789:;< => ?@ A BC DE FGHIJKL MNOP QRS TU VWX YZ[\]^_ ` abcdefgh i jkl mnopqr stuvw xyz { | } ~          !#$'(,-./0;<BCmasknamepdbx_sifts_xref_db_namedataencodingkindStringArraydataEncodingkindRunLengthsrcTypesrcSize}kindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataUNPoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdata tmaskencodingkindRunLengthsrcTypesrcSize}kindByteArraytypedata tnamepdbx_sifts_xref_db_accdataencodingkindStringArraydataEncodingkindRunLengthsrcTypesrcSize}kindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataP00720offsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdata tmaskencodingkindRunLengthsrcTypesrcSize}kindByteArraytypedata 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20:33:47offsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknameserver_versiondataencodingkindStringArraydataEncodingkindByteArraytypestringData0.9.9offsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamequery_namedataencodingkindStringArraydataEncodingkindByteArraytypestringDatafulloffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamesource_iddataencodingkindStringArraydataEncodingkindByteArraytypestringDatapdb-bcifoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknameentry_iddataencodingkindStringArraydataEncodingkindByteArraytypestringData200loffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskrowCountname_entrycolumnsnameiddataencodingkindStringArraydataEncodingkindByteArraytypestringData200LoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskrowCountname_audit_conformcolumnsnamedict_locationdataencodingkindStringArraydataEncodingkindByteArraytypestringData6http://mmcif.pdb.org/dictionaries/ascii/mmcif_pdbx.dicoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsets6datamasknamedict_namedataencodingkindStringArraydataEncodingkindByteArraytypestringDatammcif_pdbx.dicoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamedict_versiondataencodingkindFixedPointfactorsrcTypekindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypekindByteArraytypedatamaskrowCountname_database_2columnsnamedatabase_iddataencodingkindStringArraydataEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDatapdbwwpdboffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamedatabase_codedataencodingkindStringArraydataEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringData200LD_1000177550offsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsets 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datamasknameSG_entrydataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamedeposit_sitedataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanameprocess_sitedataencodingkindStringArraydataEncodingkindByteArraytypestringDataBNLoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamestatus_code_csdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamemethods_development_categorydataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepdb_format_compatibledataencodingkindStringArraydataEncodingkindByteArraytypestringDatayoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskrowCountname_audit_authorcolumnsnamenamedataencodingkindStringArraydataEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringData2Baldwin, E.Xu, J.Hajiseyedjavadi, O.Matthews, B.W.offsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsets datamasknamepdbx_ordinaldataencodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypekindByteArraytypedatamasknameidentifier_ORCIDdataencodingkindStringArraydataEncodingkindRunLengthsrcTypesrcSizekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatarowCountname_citationcolumnsnamebook_publisherdataencodingkindStringArraydataEncodingkindRunLengthsrcTypesrcSizekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamecountrydataencodingkindStringArraydataEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsigned§srcSizekindByteArraytypestringDataUKUSoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknameiddataencodingkindStringArraydataEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataprimary1234offsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamejournal_abbrevdataencodingkindStringArraydataEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsigned§srcSizekindByteArraytypestringData"J.Mol.Biol.ScienceMethods Enzymol.offsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsets datamasknamejournal_id_ASTMdataencodingkindStringArraydataEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsigned§srcSizekindByteArraytypestringDataJMOBAKSCIEASMENZAUoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamejournal_id_CSDdataencodingkindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypekindByteArraytypedataF&&qFmasknamejournal_id_ISSNdataencodingkindStringArraydataEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsigned§srcSizekindByteArraytypestringData0022-28360036-80750076-6879offsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsets datamasknamejournal_volumedataencodingkindDeltaorigin259srcTypekindIntegerPackingbyteCountisUnsigned§srcSizekindByteArraytypekindByteArraytypedatamasknamepage_firstdataencodingkindDeltaorigin542srcTypekindIntegerPackingbyteCountisUnsigned§srcSizekindByteArraytypekindByteArraytypedata emasknamepage_lastdataencodingkindDeltaorigin559srcTypekindRunLengthsrcTypesrcSizekindIntegerPackingbyteCountisUnsigned§srcSizekindByteArraytypekindByteArraytypedata maskencodingkindByteArraytypedatanametitledataencodingkindStringArraydataEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataThermodynamic and structural compensation in "size-switch" core repacking variants of bacteriophage T4 lysozyme.The Role of Backbone Flexibility in the Accommodation of Variants that Repack the Core of T4 LysozymeControl of Enzyme Activity by an Engineered Disulfide BondExpression and Nitrogen-15 Labeling of Proteins for Proton and Nitrogen-15 Nuclear Magnetic ResonanceStructure of Bacteriophage T4 Lysozyme Refined at 1.7 Angstroms ResolutionoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetspe:eJdatamasknameyeardataencodingkindDeltaorigiņsrcTypekindIntegerPackingbyteCountisUnsigned§srcSizekindByteArraytypekindByteArraytypedatamasknamepdbx_database_id_DOIdataencodingkindStringArraydataEncodingkindRunLengthsrcTypesrcSizekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringData10.1006/jmbi.1996.0338offsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepdbx_database_id_PubMeddataencodingkindDeltaorigind#srcTypekindRunLengthsrcTypesrcSizekindByteArraytypedataݛ{maskencodingkindByteArraytypedatarowCountname_citation_authorcolumnsnamecitation_iddataencodingkindStringArraydataEncodingkindRunLengthsrcTypesrcSizekindIntegerPackingbyteCountisUnsignedçsrcSize kindByteArraytypestringDataprimary1234offsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdata masknamenamedataencodingkindStringArraydataEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsigned§srcSizekindByteArraytypestringData٩Baldwin, E.Xu, J.Hajiseyedjavadi, O.Baase, W.A.Matthews, B.W.Baldwin, E.P.Matsumura, M.Muchmore, D.C.Mcintosh, L.P.Russell, C.B.Anderson, D.E.Dahlquist, F.W.Weaver, L.H.offsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsets     datamasknameordinaldataencodingkindDeltaoriginsrcTypekindRunLengthsrcTypesrcSizekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypekindByteArraytypedatamaskrowCountname_cellcolumnsnameangle_alphadataencodingkindFixedPointfactor srcType!kindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypekindByteArraytypedatamasknameangle_betadataencodingkindFixedPointfactor 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datamasknamepdbx_descriptiondataencodingkindStringArraydataEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringData-LYSOZYMECHLORIDE IONBETA-MERCAPTOETHANOLwateroffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsets datamasknamepdbx_number_of_moleculesdataencodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypekindByteArraytypedatahmasknamepdbx_mutationdataencodingkindStringArraydataEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataC54T, C97A, 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        masknamenumdataencodingkindDeltaoriginsrcTypekindRunLengthsrcTypesrcSize̤kindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypekindByteArraytypedatamaskrowCount̤name_entity_src_gencolumnsnameentity_iddataencodingkindByteArraytypedatamasknamepdbx_gene_src_genedataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepdbx_gene_src_scientific_namedataencodingkindStringArraydataEncodingkindByteArraytypestringDataEnterobacteria phage T4offsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknameplasmid_namedataencodingkindStringArraydataEncodingkindByteArraytypestringDataM13offsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamepdbx_src_iddataencodingkindByteArraytypedatamasknamepdbx_beg_seq_numdataencodingkindStringArraydataEncodingkindByteArraytypestringData0offsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepdbx_end_seq_numdataencodingkindStringArraydataEncodingkindByteArraytypestringData0offsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatarowCountname_struct_refcolumnsnameiddataencodingkindByteArraytypedatamasknamedb_namedataencodingkindStringArraydataEncodingkindByteArraytypestringDataUNPoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamedb_codedataencodingkindStringArraydataEncodingkindByteArraytypestringDataLYCV_BPT4offsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsets 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SPACE GROUP, P3(2)21, IS ISOMORPHOUS TO WILD TYPE. 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kindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdata maskencodingkindRunLengthsrcTypesrcSize kindByteArraytypedata namepdbx_refine_iddataencodingkindStringArraydataEncodingkindRunLengthsrcTypesrcSize kindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataX-RAY DIFFRACTIONoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdata masknamepdbx_restraint_functiondataencodingkindStringArraydataEncodingkindRunLengthsrcTypesrcSize kindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdata maskencodingkindRunLengthsrcTypesrcSize kindByteArraytypedata rowCount 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kindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDatahelx_poffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdata masknameiddataencodingkindStringArraydataEncodingkindDeltaoriginsrcTypekindRunLengthsrcTypesrcSize kindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataGhelx_p1helx_p2helx_p3helx_p4helx_p5helx_p6helx_p7helx_p8helx_p9helx_p10offsetEncodingkindDeltaoriginsrcTypekindRunLengthsrcTypesrcSize kindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsets data masknamebeg_label_comp_iddataencodingkindStringArraydataEncodingkindDeltaoriginsrcTypekindRunLengthsrcTypesrcSize kindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataILELEULYSALAGLUTHRTRPARGPROoffsetEncodingkindDeltaoriginsrcTypekindRunLengthsrcTypesrcSize kindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsets 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kindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringData1offsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdata masknamebeg_auth_comp_iddataencodingkindStringArraydataEncodingkindDeltaoriginsrcTypekindRunLengthsrcTypesrcSize kindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataILELEULYSALAGLUTHRTRPARGPROoffsetEncodingkindDeltaoriginsrcTypekindRunLengthsrcTypesrcSize kindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsets datamasknamebeg_auth_seq_iddataencodingkindDeltaoriginsrcTypekindRunLengthsrcTypesrcSize kindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypedata$  masknamebeg_auth_asym_iddataencodingkindStringArraydataEncodingkindRunLengthsrcTypesrcSize kindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataAoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdata masknameend_label_comp_iddataencodingkindStringArraydataEncodingkindDeltaoriginsrcTypekindRunLengthsrcTypesrcSize kindIntegerPackingbyteCountisUnsigned§srcSizekindByteArraytypestringDataGLUILEARGSERMETGLYGLNALATHRoffsetEncodingkindDeltaoriginsrcTypekindRunLengthsrcTypesrcSize kindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsets datamasknameend_label_seq_iddataencodingkindDeltaorigin srcTypekindRunLengthsrcTypesrcSize kindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypedata'   masknamepdbx_end_PDB_ins_codedataencodingkindStringArraydataEncodingkindRunLengthsrcTypesrcSize kindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdata maskencodingkindRunLengthsrcTypesrcSize kindByteArraytypedata nameend_label_asym_iddataencodingkindStringArraydataEncodingkindRunLengthsrcTypesrcSize kindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataAoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdata masknameend_label_entity_iddataencodingkindStringArraydataEncodingkindRunLengthsrcTypesrcSize kindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringData1offsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdata masknameend_auth_comp_iddataencodingkindStringArraydataEncodingkindDeltaoriginsrcTypekindRunLengthsrcTypesrcSize kindIntegerPackingbyteCountisUnsigned§srcSizekindByteArraytypestringDataGLUILEARGSERMETGLYGLNALATHRoffsetEncodingkindDeltaoriginsrcTypekindRunLengthsrcTypesrcSize kindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsets datamasknameend_auth_seq_iddataencodingkindDeltaorigin srcTypekindRunLengthsrcTypesrcSize kindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypedata'   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name_struct_conf_typecolumnsnameiddataencodingkindStringArraydataEncodingkindByteArraytypestringDataHELX_PoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamecriteriadataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamereferencedataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatarowCountname_struct_sheetcolumnsnameiddataencodingkindStringArraydataEncodingkindByteArraytypestringDataAoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknametypedataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamenumber_strandsdataencodingkindByteArraytypedatamasknamedetailsdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatarowCountname_struct_sheet_ordercolumnsnamesheet_iddataencodingkindStringArraydataEncodingkindByteArraytypestringDataAoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamerange_id_1dataencodingkindByteArraytypedatamasknamerange_id_2dataencodingkindByteArraytypedatamasknameoffsetdataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamesensedataencodingkindStringArraydataEncodingkindByteArraytypestringDataanti-paralleloffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsets 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maskencodingkindRunLengthsrcTypesrcSize̤kindByteArraytypedatanameauth_mon_iddataencodingkindStringArraydataEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsigned§srcSize̤kindByteArraytypestringData9METASNILEPHEGLULEUARGASPGLYLYSTYRTHRHISSERPROALAVALGLNTRPoffsetEncodingkindDeltaoriginsrcTypekindRunLengthsrcTypesrcSizekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdataĤ          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datamasknameoligomeric_countdataencodingkindByteArraytypedatamasknamedetailsdataencodingkindStringArraydataEncodingkindByteArraytypestringDataauthor_defined_assemblyoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknameiddataencodingkindByteArraytypedatamaskrowCountname_pdbx_struct_assembly_gencolumnsnameasym_id_listdataencodingkindStringArraydataEncodingkindByteArraytypestringDataA,B,C,D,E,FoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsets datamasknameassembly_iddataencodingkindByteArraytypedatamasknameoper_expressiondataencodingkindByteArraytypedatamaskrowCountname_pdbx_struct_oper_listcolumnsnameiddataencodingkindByteArraytypedatamasknametypedataencodingkindStringArraydataEncodingkindByteArraytypestringDataidentity operationoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamenamedataencodingkindStringArraydataEncodingkindByteArraytypestringData1_555offsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamesymmetry_operationdataencodingkindStringArraydataEncodingkindByteArraytypestringDatax,y,zoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamematrix[1][1]dataencodingkindFixedPointfactor srcType!kindDeltaorigin srcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypekindByteArraytypedatamasknamematrix[1][2]dataencodingkindFixedPointfactor srcType!kindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypekindByteArraytypedatamasknamematrix[1][3]dataencodingkindFixedPointfactor srcType!kindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypekindByteArraytypedatamasknamematrix[2][1]dataencodingkindFixedPointfactor srcType!kindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypekindByteArraytypedatamasknamematrix[2][2]dataencodingkindFixedPointfactor srcType!kindDeltaorigin srcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypekindByteArraytypedatamasknamematrix[2][3]dataencodingkindFixedPointfactor srcType!kindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypekindByteArraytypedatamasknamematrix[3][1]dataencodingkindFixedPointfactor srcType!kindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypekindByteArraytypedatamasknamematrix[3][2]dataencodingkindFixedPointfactor srcType!kindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypekindByteArraytypedatamasknamematrix[3][3]dataencodingkindFixedPointfactor srcType!kindDeltaorigin srcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypekindByteArraytypedatamasknamevector[1]dataencodingkindFixedPointfactor srcType!kindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypekindByteArraytypedatamasknamevector[2]dataencodingkindFixedPointfactor srcType!kindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypekindByteArraytypedatamasknamevector[3]dataencodingkindFixedPointfactor srcType!kindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypekindByteArraytypedatamaskrowCountname_pdbx_audit_revision_historycolumnsnameordinaldataencodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypekindByteArraytypedatamasknamedata_content_typedataencodingkindStringArraydataEncodingkindRunLengthsrcTypesrcSizekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataStructure modeloffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamemajor_revisiondataencodingkindRunLengthsrcTypesrcSizekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypekindByteArraytypedatamasknameminor_revisiondataencodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypekindByteArraytypedatamasknamerevision_datedataencodingkindStringArraydataEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringData(1996-03-082008-03-242011-07-132017-11-29offsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsets datamaskrowCountname_pdbx_audit_revision_detailscolumnsnameordinaldataencodingkindByteArraytypedatamasknamerevision_ordinaldataencodingkindByteArraytypedatamasknamedata_content_typedataencodingkindStringArraydataEncodingkindByteArraytypestringDataStructure modeloffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknameproviderdataencodingkindStringArraydataEncodingkindByteArraytypestringDatarepositoryoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsets datamasknametypedataencodingkindStringArraydataEncodingkindByteArraytypestringDataInitial releaseoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamedescriptiondataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatarowCountname_pdbx_audit_revision_groupcolumnsnameordinaldataencodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypekindByteArraytypedatamasknamerevision_ordinaldataencodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypekindByteArraytypedatamasknamedata_content_typedataencodingkindStringArraydataEncodingkindRunLengthsrcTypesrcSizekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataStructure modeloffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamegroupdataencodingkindStringArraydataEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringData2Version format complianceDerived calculationsOtheroffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskrowCountname_pdbx_audit_revision_categorycolumnsnameordinaldataencodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypekindByteArraytypedatamasknamerevision_ordinaldataencodingkindRunLengthsrcTypesrcSizekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypekindByteArraytypedatamasknamedata_content_typedataencodingkindStringArraydataEncodingkindRunLengthsrcTypesrcSizekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataStructure modeloffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamecategorydataencodingkindStringArraydataEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringData/pdbx_database_statusstruct_confstruct_conf_typeoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsets datamaskrowCountname_pdbx_audit_revision_itemcolumnsnameordinaldataencodingkindByteArraytypedatamasknamerevision_ordinaldataencodingkindByteArraytypedatamasknamedata_content_typedataencodingkindStringArraydataEncodingkindByteArraytypestringDataStructure modeloffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknameitemdataencodingkindStringArraydataEncodingkindByteArraytypestringData"_pdbx_database_status.process_siteoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsets"datamaskrowCountname_softwarecolumnsnameclassificationdataencodingkindStringArraydataEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDatarefinementdata reductionoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsets datamasknamedatedataencodingkindStringArraydataEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamedescriptiondataencodingkindStringArraydataEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamenamedataencodingkindStringArraydataEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataTNTXUONG-HAMLINoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsets datamasknametypedataencodingkindStringArraydataEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanameversiondataencodingkindStringArraydataEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringData(DETECTOR SYSTEM)offsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamepdbx_ordinaldataencodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypekindByteArraytypedatamaskrowCountname_pdbx_validate_close_contactcolumnsnameiddataencodingkindByteArraytypedatamasknamePDB_model_numdataencodingkindByteArraytypedatamasknameauth_atom_id_1dataencodingkindStringArraydataEncodingkindByteArraytypestringDataS2offsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknameauth_asym_id_1dataencodingkindStringArraydataEncodingkindByteArraytypestringDataAoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknameauth_comp_id_1dataencodingkindStringArraydataEncodingkindByteArraytypestringDataBMEoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknameauth_seq_id_1dataencodingkindByteArraytypedatamasknamePDB_ins_code_1dataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamelabel_alt_id_1dataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanameauth_atom_id_2dataencodingkindStringArraydataEncodingkindByteArraytypestringDataS2offsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknameauth_asym_id_2dataencodingkindStringArraydataEncodingkindByteArraytypestringDataAoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknameauth_comp_id_2dataencodingkindStringArraydataEncodingkindByteArraytypestringDataBMEoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknameauth_seq_id_2dataencodingkindByteArraytypedatamasknamePDB_ins_code_2dataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamelabel_alt_id_2dataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamedistdataencodingkindFixedPointfactordsrcType!kindDeltaoriginΧsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypekindByteArraytypedatamaskrowCountname_pdbx_validate_symm_contactcolumnsnameiddataencodingkindByteArraytypedatamasknamePDB_model_numdataencodingkindByteArraytypedatamasknameauth_atom_id_1dataencodingkindStringArraydataEncodingkindByteArraytypestringDataO1offsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknameauth_asym_id_1dataencodingkindStringArraydataEncodingkindByteArraytypestringDataAoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknameauth_comp_id_1dataencodingkindStringArraydataEncodingkindByteArraytypestringDataBMEoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknameauth_seq_id_1dataencodingkindByteArraytypedatamasknamePDB_ins_code_1dataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamelabel_alt_id_1dataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamesite_symmetry_1dataencodingkindStringArraydataEncodingkindByteArraytypestringData1_555offsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknameauth_atom_id_2dataencodingkindStringArraydataEncodingkindByteArraytypestringDataO1offsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknameauth_asym_id_2dataencodingkindStringArraydataEncodingkindByteArraytypestringDataAoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknameauth_comp_id_2dataencodingkindStringArraydataEncodingkindByteArraytypestringDataBMEoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknameauth_seq_id_2dataencodingkindByteArraytypedatamasknamePDB_ins_code_2dataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamelabel_alt_id_2dataencodingkindStringArraydataEncodingkindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamesite_symmetry_2dataencodingkindStringArraydataEncodingkindByteArraytypestringData5_555offsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamedistdataencodingkindFixedPointfactordsrcType!kindDeltaorigin̤srcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypekindByteArraytypedatamaskrowCountname_pdbx_validate_rmsd_bondcolumnsnameiddataencodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypekindByteArraytypedatamasknamePDB_model_numdataencodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypekindByteArraytypedatamasknameauth_atom_id_1dataencodingkindStringArraydataEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataCDoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknameauth_asym_id_1dataencodingkindStringArraydataEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataAoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknameauth_comp_id_1dataencodingkindStringArraydataEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataGLUoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknameauth_seq_id_1dataencodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypekindByteArraytypedatajmasknamePDB_ins_code_1dataencodingkindStringArraydataEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamelabel_alt_id_1dataencodingkindStringArraydataEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanameauth_atom_id_2dataencodingkindStringArraydataEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataOE2OE1offsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknameauth_asym_id_2dataencodingkindStringArraydataEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataAoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknameauth_comp_id_2dataencodingkindStringArraydataEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataGLUoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknameauth_seq_id_2dataencodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypekindByteArraytypedatajmasknamePDB_ins_code_2dataencodingkindStringArraydataEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamelabel_alt_id_2dataencodingkindStringArraydataEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamebond_valuedataencodingkindFixedPointfactorsrcType!kindDeltaorigin+srcTypekindIntegerPackingbyteCountisUnsigned§srcSizekindByteArraytypekindByteArraytypedatamasknamebond_target_valuedataencodingkindFixedPointfactorsrcType!kindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypekindByteArraytypedatamasknamebond_deviationdataencodingkindFixedPointfactorsrcType!kindDeltaoriginGsrcTypekindIntegerPackingbyteCountisUnsigned§srcSizekindByteArraytypekindByteArraytypedatamasknamebond_standard_deviationdataencodingkindFixedPointfactorsrcType!kindDeltaorigin srcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypekindByteArraytypedatamasknamelinker_flagdataencodingkindStringArraydataEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataNoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskrowCountname_pdbx_validate_rmsd_anglecolumnsnameiddataencodingkindDeltaoriginsrcTypekindRunLengthsrcTypesrcSize kindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypekindByteArraytypedatamasknamePDB_model_numdataencodingkindRunLengthsrcTypesrcSize kindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypekindByteArraytypedata masknameauth_atom_id_1dataencodingkindStringArraydataEncodingkindRunLengthsrcTypesrcSize kindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataCBNEoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknameauth_asym_id_1dataencodingkindStringArraydataEncodingkindRunLengthsrcTypesrcSize kindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataAoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdata masknameauth_comp_id_1dataencodingkindStringArraydataEncodingkindRunLengthsrcTypesrcSize kindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataASPARGoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknameauth_seq_id_1dataencodingkindDeltaorigin/srcTypekindIntegerPackingbyteCountisUnsignedçsrcSize kindByteArraytypekindByteArraytypedata   CmasknamePDB_ins_code_1dataencodingkindStringArraydataEncodingkindRunLengthsrcTypesrcSize kindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdata maskencodingkindRunLengthsrcTypesrcSize kindByteArraytypedata namelabel_alt_id_1dataencodingkindStringArraydataEncodingkindRunLengthsrcTypesrcSize kindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdata maskencodingkindRunLengthsrcTypesrcSize kindByteArraytypedata nameauth_atom_id_2dataencodingkindStringArraydataEncodingkindRunLengthsrcTypesrcSize kindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataCGCZoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknameauth_asym_id_2dataencodingkindStringArraydataEncodingkindRunLengthsrcTypesrcSize kindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataAoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdata masknameauth_comp_id_2dataencodingkindStringArraydataEncodingkindRunLengthsrcTypesrcSize kindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataASPARGoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknameauth_seq_id_2dataencodingkindDeltaorigin/srcTypekindIntegerPackingbyteCountisUnsignedçsrcSize kindByteArraytypekindByteArraytypedata   CmasknamePDB_ins_code_2dataencodingkindStringArraydataEncodingkindRunLengthsrcTypesrcSize kindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdata maskencodingkindRunLengthsrcTypesrcSize kindByteArraytypedata namelabel_alt_id_2dataencodingkindStringArraydataEncodingkindRunLengthsrcTypesrcSize kindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdata maskencodingkindRunLengthsrcTypesrcSize kindByteArraytypedata nameauth_atom_id_3dataencodingkindStringArraydataEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsigned§srcSize kindByteArraytypestringDataOD1OD2NH1offsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdata masknameauth_asym_id_3dataencodingkindStringArraydataEncodingkindRunLengthsrcTypesrcSize kindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataAoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdata masknameauth_comp_id_3dataencodingkindStringArraydataEncodingkindRunLengthsrcTypesrcSize kindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataASPARGoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknameauth_seq_id_3dataencodingkindDeltaorigin/srcTypekindIntegerPackingbyteCountisUnsignedçsrcSize kindByteArraytypekindByteArraytypedata   CmasknamePDB_ins_code_3dataencodingkindStringArraydataEncodingkindRunLengthsrcTypesrcSize kindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdata maskencodingkindRunLengthsrcTypesrcSize kindByteArraytypedata namelabel_alt_id_3dataencodingkindStringArraydataEncodingkindRunLengthsrcTypesrcSize kindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdata maskencodingkindRunLengthsrcTypesrcSize kindByteArraytypedata nameangle_valuedataencodingkindFixedPointfactordsrcType!kindDeltaorigin1%srcTypekindIntegerPackingbyteCountisUnsigned§srcSize kindByteArraytypekindByteArraytypedata{"masknameangle_target_valuedataencodingkindFixedPointfactor srcType!kindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsigned§srcSize kindByteArraytypekindByteArraytypedata masknameangle_deviationdataencodingkindFixedPointfactordsrcType!kindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsigned§srcSize kindByteArraytypekindByteArraytypedata{"masknameangle_standard_deviationdataencodingkindFixedPointfactor srcType!kindRunLengthsrcTypesrcSize kindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypekindByteArraytypedata  masknamelinker_flagdataencodingkindStringArraydataEncodingkindRunLengthsrcTypesrcSize kindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataNoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdata maskrowCount name_pdbx_validate_torsioncolumnsnameiddataencodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypekindByteArraytypedatamasknamePDB_model_numdataencodingkindRunLengthsrcTypesrcSizekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypekindByteArraytypedatamasknameauth_comp_iddataencodingkindStringArraydataEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataASPILEPHEoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknameauth_asym_iddataencodingkindStringArraydataEncodingkindRunLengthsrcTypesrcSizekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataAoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknameauth_seq_iddataencodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypekindByteArraytypedata UmasknamePDB_ins_codedataencodingkindStringArraydataEncodingkindRunLengthsrcTypesrcSizekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamelabel_alt_iddataencodingkindStringArraydataEncodingkindRunLengthsrcTypesrcSizekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamephidataencodingkindFixedPointfactordsrcType!kindDeltaorigin,srcTypekindIntegerPackingbyteCountisUnsigned§srcSizekindByteArraytypekindByteArraytypedatamasknamepsidataencodingkindFixedPointfactordsrcType!kindDeltaoriginѾ srcTypekindIntegerPackingbyteCountisUnsigned§srcSizekindByteArraytypekindByteArraytypedata_EmaskrowCountname _pdbx_unobs_or_zero_occ_residuescolumnsnameiddataencodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypekindByteArraytypedatamasknamepolymer_flagdataencodingkindStringArraydataEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDatayoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknameoccupancy_flagdataencodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypekindByteArraytypedatamasknamePDB_model_numdataencodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypekindByteArraytypedatamasknameauth_asym_iddataencodingkindStringArraydataEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataAoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknameauth_comp_iddataencodingkindStringArraydataEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataASNLEUoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknameauth_seq_iddataencodingkindDeltaorigin163srcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypekindByteArraytypedatamasknamePDB_ins_codedataencodingkindStringArraydataEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamaskencodingkindByteArraytypedatanamelabel_asym_iddataencodingkindStringArraydataEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataAoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamelabel_comp_iddataencodingkindStringArraydataEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataASNLEUoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamelabel_seq_iddataencodingkindDeltaorigiṇsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypekindByteArraytypedatamaskrowCountname_pdbx_entity_nonpolycolumnsnameentity_iddataencodingkindDeltaorigin2srcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypekindByteArraytypedatamasknamecomp_iddataencodingkindStringArraydataEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringDataCLBMEHOHoffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsetsdatamasknamenamedataencodingkindStringArraydataEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypestringData%CHLORIDE IONBETA-MERCAPTOETHANOLwateroffsetEncodingkindDeltaoriginsrcTypekindIntegerPackingbyteCountisUnsignedçsrcSizekindByteArraytypeoffsets datamaskrowCountname_model_server_statscolumnsnameio_time_msdataencodingkindByteArraytypedatamasknameparse_time_msdataencodingkindByteArraytypedata?masknamecreate_model_time_msdataencodingkindByteArraytypedatamasknamequery_time_msdataencodingkindByteArraytypedatamasknameencode_time_msdataencodingkindByteArraytypedata<masknameelement_countdataencodingkindByteArraytypedata}maskrowCountciftools-java-ciftools-java-7.0.1/src/test/resources/source/200l_rcsb.cif000066400000000000000000005171631476632315300262770ustar00rootroot00000000000000data_200L # _entry.id 200L # _audit_conform.dict_name mmcif_pdbx.dic _audit_conform.dict_version 5.287 _audit_conform.dict_location http://mmcif.pdb.org/dictionaries/ascii/mmcif_pdbx.dic # loop_ _database_2.database_id _database_2.database_code PDB 200L WWPDB D_1000177550 # _pdbx_database_status.status_code REL _pdbx_database_status.entry_id 200L _pdbx_database_status.recvd_initial_deposition_date 1995-11-06 _pdbx_database_status.deposit_site ? _pdbx_database_status.process_site BNL _pdbx_database_status.SG_entry . _pdbx_database_status.status_code_sf REL _pdbx_database_status.pdb_format_compatible Y _pdbx_database_status.status_code_mr ? _pdbx_database_status.status_code_cs ? _pdbx_database_status.methods_development_category ? # loop_ _audit_author.name _audit_author.pdbx_ordinal 'Baldwin, E.' 1 'Xu, J.' 2 'Hajiseyedjavadi, O.' 3 'Matthews, B.W.' 4 # loop_ _citation.id _citation.title _citation.journal_abbrev _citation.journal_volume _citation.page_first _citation.page_last _citation.year _citation.journal_id_ASTM _citation.country _citation.journal_id_ISSN _citation.journal_id_CSD _citation.book_publisher _citation.pdbx_database_id_PubMed _citation.pdbx_database_id_DOI primary ;Thermodynamic and structural compensation in "size-switch" core repacking variants of bacteriophage T4 lysozyme. ; J.Mol.Biol. 259 542 559 1996 JMOBAK UK 0022-2836 0070 ? 8676387 10.1006/jmbi.1996.0338 1 'The Role of Backbone Flexibility in the Accommodation of Variants that Repack the Core of T4 Lysozyme' Science 262 1715 ? 1993 SCIEAS US 0036-8075 0038 ? ? ? 2 'Control of Enzyme Activity by an Engineered Disulfide Bond' Science 243 792 ? 1989 SCIEAS US 0036-8075 0038 ? ? ? 3 'Expression and Nitrogen-15 Labeling of Proteins for Proton and Nitrogen-15 Nuclear Magnetic Resonance' 'Methods Enzymol.' 177 44 ? 1989 MENZAU US 0076-6879 0878 ? ? ? 4 'Structure of Bacteriophage T4 Lysozyme Refined at 1.7 Angstroms Resolution' J.Mol.Biol. 193 189 ? 1987 JMOBAK UK 0022-2836 0070 ? ? ? # loop_ _citation_author.citation_id _citation_author.name _citation_author.ordinal primary 'Baldwin, E.' 1 primary 'Xu, J.' 2 primary 'Hajiseyedjavadi, O.' 3 primary 'Baase, W.A.' 4 primary 'Matthews, B.W.' 5 1 'Baldwin, E.P.' 6 1 'Hajiseyedjavadi, O.' 7 1 'Baase, W.A.' 8 1 'Matthews, B.W.' 9 2 'Matsumura, M.' 10 2 'Matthews, B.W.' 11 3 'Muchmore, D.C.' 12 3 'Mcintosh, L.P.' 13 3 'Russell, C.B.' 14 3 'Anderson, D.E.' 15 3 'Dahlquist, F.W.' 16 4 'Weaver, L.H.' 17 4 'Matthews, B.W.' 18 # _cell.entry_id 200L _cell.length_a 60.980 _cell.length_b 60.980 _cell.length_c 95.970 _cell.angle_alpha 90.00 _cell.angle_beta 90.00 _cell.angle_gamma 120.00 _cell.Z_PDB 6 _cell.pdbx_unique_axis ? # _symmetry.entry_id 200L _symmetry.space_group_name_H-M 'P 32 2 1' _symmetry.pdbx_full_space_group_name_H-M ? _symmetry.cell_setting ? _symmetry.Int_Tables_number 154 # loop_ _entity.id _entity.type _entity.src_method _entity.pdbx_description _entity.formula_weight _entity.pdbx_number_of_molecules _entity.pdbx_ec _entity.pdbx_mutation _entity.pdbx_fragment _entity.details 1 polymer man LYSOZYME 18586.283 1 3.2.1.17 'C54T, C97A, L121A' ? ? 2 non-polymer syn 'CHLORIDE ION' 35.453 2 ? ? ? ? 3 non-polymer syn BETA-MERCAPTOETHANOL 78.133 2 ? ? ? ? 4 water nat water 18.015 106 ? ? ? ? # _entity_poly.entity_id 1 _entity_poly.type 'polypeptide(L)' _entity_poly.nstd_linkage no _entity_poly.nstd_monomer no _entity_poly.pdbx_seq_one_letter_code ;MNIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLNAAKSELDKAIGRNTNGVITKDEAEKLFNQDVDAAVRGILR NAKLKPVYDSLDAVRRAALINMVFQMGETGVAGFTNSLRMAQQKRWDEAAVNLAKSRWYNQTPNRAKRVITTFRTGTWDA YKNL ; _entity_poly.pdbx_seq_one_letter_code_can ;MNIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLNAAKSELDKAIGRNTNGVITKDEAEKLFNQDVDAAVRGILR NAKLKPVYDSLDAVRRAALINMVFQMGETGVAGFTNSLRMAQQKRWDEAAVNLAKSRWYNQTPNRAKRVITTFRTGTWDA YKNL ; _entity_poly.pdbx_strand_id A _entity_poly.pdbx_target_identifier ? # loop_ _entity_poly_seq.entity_id _entity_poly_seq.num _entity_poly_seq.mon_id _entity_poly_seq.hetero 1 1 MET n 1 2 ASN n 1 3 ILE n 1 4 PHE n 1 5 GLU n 1 6 MET n 1 7 LEU n 1 8 ARG n 1 9 ILE n 1 10 ASP n 1 11 GLU n 1 12 GLY n 1 13 LEU n 1 14 ARG n 1 15 LEU n 1 16 LYS n 1 17 ILE n 1 18 TYR n 1 19 LYS n 1 20 ASP n 1 21 THR n 1 22 GLU n 1 23 GLY n 1 24 TYR n 1 25 TYR n 1 26 THR n 1 27 ILE n 1 28 GLY n 1 29 ILE n 1 30 GLY n 1 31 HIS n 1 32 LEU n 1 33 LEU n 1 34 THR n 1 35 LYS n 1 36 SER n 1 37 PRO n 1 38 SER n 1 39 LEU n 1 40 ASN n 1 41 ALA n 1 42 ALA n 1 43 LYS n 1 44 SER n 1 45 GLU n 1 46 LEU n 1 47 ASP n 1 48 LYS n 1 49 ALA n 1 50 ILE n 1 51 GLY n 1 52 ARG n 1 53 ASN n 1 54 THR n 1 55 ASN n 1 56 GLY n 1 57 VAL n 1 58 ILE n 1 59 THR n 1 60 LYS n 1 61 ASP n 1 62 GLU n 1 63 ALA n 1 64 GLU n 1 65 LYS n 1 66 LEU n 1 67 PHE n 1 68 ASN n 1 69 GLN n 1 70 ASP n 1 71 VAL n 1 72 ASP n 1 73 ALA n 1 74 ALA n 1 75 VAL n 1 76 ARG n 1 77 GLY n 1 78 ILE n 1 79 LEU n 1 80 ARG n 1 81 ASN n 1 82 ALA n 1 83 LYS n 1 84 LEU n 1 85 LYS n 1 86 PRO n 1 87 VAL n 1 88 TYR n 1 89 ASP n 1 90 SER n 1 91 LEU n 1 92 ASP n 1 93 ALA n 1 94 VAL n 1 95 ARG n 1 96 ARG n 1 97 ALA n 1 98 ALA n 1 99 LEU n 1 100 ILE n 1 101 ASN n 1 102 MET n 1 103 VAL n 1 104 PHE n 1 105 GLN n 1 106 MET n 1 107 GLY n 1 108 GLU n 1 109 THR n 1 110 GLY n 1 111 VAL n 1 112 ALA n 1 113 GLY n 1 114 PHE n 1 115 THR n 1 116 ASN n 1 117 SER n 1 118 LEU n 1 119 ARG n 1 120 MET n 1 121 ALA n 1 122 GLN n 1 123 GLN n 1 124 LYS n 1 125 ARG n 1 126 TRP n 1 127 ASP n 1 128 GLU n 1 129 ALA n 1 130 ALA n 1 131 VAL n 1 132 ASN n 1 133 LEU n 1 134 ALA n 1 135 LYS n 1 136 SER n 1 137 ARG n 1 138 TRP n 1 139 TYR n 1 140 ASN n 1 141 GLN n 1 142 THR n 1 143 PRO n 1 144 ASN n 1 145 ARG n 1 146 ALA n 1 147 LYS n 1 148 ARG n 1 149 VAL n 1 150 ILE n 1 151 THR n 1 152 THR n 1 153 PHE n 1 154 ARG n 1 155 THR n 1 156 GLY n 1 157 THR n 1 158 TRP n 1 159 ASP n 1 160 ALA n 1 161 TYR n 1 162 LYS n 1 163 ASN n 1 164 LEU n # _entity_src_gen.entity_id 1 _entity_src_gen.pdbx_src_id 1 _entity_src_gen.pdbx_alt_source_flag sample _entity_src_gen.pdbx_seq_type ? _entity_src_gen.pdbx_beg_seq_num ? _entity_src_gen.pdbx_end_seq_num ? _entity_src_gen.gene_src_common_name ? _entity_src_gen.gene_src_genus 'T4-like viruses' _entity_src_gen.pdbx_gene_src_gene ? _entity_src_gen.gene_src_species 'Enterobacteria phage T4 sensu lato' _entity_src_gen.gene_src_strain ? _entity_src_gen.gene_src_tissue ? _entity_src_gen.gene_src_tissue_fraction ? _entity_src_gen.gene_src_details ? _entity_src_gen.pdbx_gene_src_fragment ? _entity_src_gen.pdbx_gene_src_scientific_name 'Enterobacteria phage T4' _entity_src_gen.pdbx_gene_src_ncbi_taxonomy_id 10665 _entity_src_gen.pdbx_gene_src_variant 'CYS-FREE WILDTYPE T4' _entity_src_gen.pdbx_gene_src_cell_line ? _entity_src_gen.pdbx_gene_src_atcc ? _entity_src_gen.pdbx_gene_src_organ ? _entity_src_gen.pdbx_gene_src_organelle ? _entity_src_gen.pdbx_gene_src_cell ? _entity_src_gen.pdbx_gene_src_cellular_location ? _entity_src_gen.host_org_common_name ? _entity_src_gen.pdbx_host_org_scientific_name 'Escherichia coli' _entity_src_gen.pdbx_host_org_ncbi_taxonomy_id 562 _entity_src_gen.host_org_genus Escherichia _entity_src_gen.pdbx_host_org_gene ? _entity_src_gen.pdbx_host_org_organ ? _entity_src_gen.host_org_species ? _entity_src_gen.pdbx_host_org_tissue ? _entity_src_gen.pdbx_host_org_tissue_fraction ? _entity_src_gen.pdbx_host_org_strain ? _entity_src_gen.pdbx_host_org_variant ? _entity_src_gen.pdbx_host_org_cell_line ? _entity_src_gen.pdbx_host_org_atcc ? _entity_src_gen.pdbx_host_org_culture_collection ? _entity_src_gen.pdbx_host_org_cell ? _entity_src_gen.pdbx_host_org_organelle ? _entity_src_gen.pdbx_host_org_cellular_location ? _entity_src_gen.pdbx_host_org_vector_type ? _entity_src_gen.pdbx_host_org_vector ? _entity_src_gen.host_org_details ? _entity_src_gen.expression_system_id ? _entity_src_gen.plasmid_name M13 _entity_src_gen.plasmid_details ? _entity_src_gen.pdbx_description ;MUTANT GENE WAS DERIVED FROM SITE-DIRECTED MUTAGENESIS OF THE GENE FOR CYS-FREE WILDTYPE T4 LYSOZYME IN M13 USING THE METHOD OF KUNKEL AND THE VECTOR SYSTEM DESCRIBED IN REFERENCE 3 BELOW ; # _struct_ref.id 1 _struct_ref.db_name UNP _struct_ref.db_code LYCV_BPT4 _struct_ref.entity_id 1 _struct_ref.pdbx_db_accession P00720 _struct_ref.pdbx_align_begin 1 _struct_ref.pdbx_seq_one_letter_code ;MNIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLNAAKSELDKAIGRNCNGVITKDEAEKLFNQDVDAAVRGILR NAKLKPVYDSLDAVRRCALINMVFQMGETGVAGFTNSLRMLQQKRWDEAAVNLAKSRWYNQTPNRAKRVITTFRTGTWDA YKNL ; _struct_ref.pdbx_db_isoform ? # _struct_ref_seq.align_id 1 _struct_ref_seq.ref_id 1 _struct_ref_seq.pdbx_PDB_id_code 200L _struct_ref_seq.pdbx_strand_id A _struct_ref_seq.seq_align_beg 1 _struct_ref_seq.pdbx_seq_align_beg_ins_code ? _struct_ref_seq.seq_align_end 164 _struct_ref_seq.pdbx_seq_align_end_ins_code ? _struct_ref_seq.pdbx_db_accession P00720 _struct_ref_seq.db_align_beg 1 _struct_ref_seq.pdbx_db_align_beg_ins_code ? _struct_ref_seq.db_align_end 164 _struct_ref_seq.pdbx_db_align_end_ins_code ? _struct_ref_seq.pdbx_auth_seq_align_beg 1 _struct_ref_seq.pdbx_auth_seq_align_end 164 # loop_ _struct_ref_seq_dif.align_id _struct_ref_seq_dif.pdbx_pdb_id_code _struct_ref_seq_dif.mon_id _struct_ref_seq_dif.pdbx_pdb_strand_id _struct_ref_seq_dif.seq_num _struct_ref_seq_dif.pdbx_pdb_ins_code _struct_ref_seq_dif.pdbx_seq_db_name _struct_ref_seq_dif.pdbx_seq_db_accession_code _struct_ref_seq_dif.db_mon_id _struct_ref_seq_dif.pdbx_seq_db_seq_num _struct_ref_seq_dif.details _struct_ref_seq_dif.pdbx_auth_seq_num _struct_ref_seq_dif.pdbx_ordinal 1 200L THR A 54 ? UNP P00720 CYS 54 CONFLICT 54 1 1 200L ALA A 97 ? UNP P00720 CYS 97 CONFLICT 97 2 1 200L ALA A 121 ? UNP P00720 LEU 121 CONFLICT 121 3 # loop_ _chem_comp.id _chem_comp.type _chem_comp.mon_nstd_flag _chem_comp.name _chem_comp.pdbx_synonyms _chem_comp.formula _chem_comp.formula_weight ALA 'L-peptide linking' y ALANINE ? 'C3 H7 N O2' 89.093 ARG 'L-peptide linking' y ARGININE ? 'C6 H15 N4 O2 1' 175.209 ASN 'L-peptide linking' y ASPARAGINE ? 'C4 H8 N2 O3' 132.118 ASP 'L-peptide linking' y 'ASPARTIC ACID' ? 'C4 H7 N O4' 133.103 BME non-polymer . BETA-MERCAPTOETHANOL ? 'C2 H6 O S' 78.133 CL non-polymer . 'CHLORIDE ION' ? 'Cl -1' 35.453 CYS 'L-peptide linking' y CYSTEINE ? 'C3 H7 N O2 S' 121.158 GLN 'L-peptide linking' y GLUTAMINE ? 'C5 H10 N2 O3' 146.144 GLU 'L-peptide linking' y 'GLUTAMIC ACID' ? 'C5 H9 N O4' 147.129 GLY 'peptide linking' y GLYCINE ? 'C2 H5 N O2' 75.067 HIS 'L-peptide linking' y HISTIDINE ? 'C6 H10 N3 O2 1' 156.162 HOH non-polymer . WATER ? 'H2 O' 18.015 ILE 'L-peptide linking' y ISOLEUCINE ? 'C6 H13 N O2' 131.173 LEU 'L-peptide linking' y LEUCINE ? 'C6 H13 N O2' 131.173 LYS 'L-peptide linking' y LYSINE ? 'C6 H15 N2 O2 1' 147.195 MET 'L-peptide linking' y METHIONINE ? 'C5 H11 N O2 S' 149.211 PHE 'L-peptide linking' y PHENYLALANINE ? 'C9 H11 N O2' 165.189 PRO 'L-peptide linking' y PROLINE ? 'C5 H9 N O2' 115.130 SER 'L-peptide linking' y SERINE ? 'C3 H7 N O3' 105.093 THR 'L-peptide linking' y THREONINE ? 'C4 H9 N O3' 119.119 TRP 'L-peptide linking' y TRYPTOPHAN ? 'C11 H12 N2 O2' 204.225 TYR 'L-peptide linking' y TYROSINE ? 'C9 H11 N O3' 181.189 VAL 'L-peptide linking' y VALINE ? 'C5 H11 N O2' 117.146 # _exptl.entry_id 200L _exptl.method 'X-RAY DIFFRACTION' _exptl.crystals_number ? # _exptl_crystal.id 1 _exptl_crystal.density_meas ? _exptl_crystal.density_Matthews 2.77 _exptl_crystal.density_percent_sol 55.61 _exptl_crystal.description ? # _exptl_crystal_grow.crystal_id 1 _exptl_crystal_grow.method ? _exptl_crystal_grow.temp ? _exptl_crystal_grow.temp_details ? _exptl_crystal_grow.pH 6.7 _exptl_crystal_grow.pdbx_pH_range ? _exptl_crystal_grow.pdbx_details 'pH 6.7' # _diffrn.id 1 _diffrn.ambient_temp 298 _diffrn.ambient_temp_details ? _diffrn.crystal_id 1 # _diffrn_detector.diffrn_id 1 _diffrn_detector.detector 'AREA DETECTOR' _diffrn_detector.type 'XUONG-HAMLIN MULTIWIRE' _diffrn_detector.pdbx_collection_date ? _diffrn_detector.details ? # _diffrn_radiation.diffrn_id 1 _diffrn_radiation.wavelength_id 1 _diffrn_radiation.pdbx_monochromatic_or_laue_m_l M _diffrn_radiation.monochromator GRAPHITE _diffrn_radiation.pdbx_diffrn_protocol ? _diffrn_radiation.pdbx_scattering_type x-ray # _diffrn_radiation_wavelength.id 1 _diffrn_radiation_wavelength.wavelength 1.5418 _diffrn_radiation_wavelength.wt 1.0 # _diffrn_source.diffrn_id 1 _diffrn_source.source ? _diffrn_source.type ? _diffrn_source.pdbx_synchrotron_site ? _diffrn_source.pdbx_synchrotron_beamline ? _diffrn_source.pdbx_wavelength 1.5418 _diffrn_source.pdbx_wavelength_list ? # _reflns.entry_id 200L _reflns.observed_criterion_sigma_I ? _reflns.observed_criterion_sigma_F ? _reflns.d_resolution_low ? _reflns.d_resolution_high ? _reflns.number_obs ? _reflns.number_all ? _reflns.percent_possible_obs ? _reflns.pdbx_Rmerge_I_obs 0.032 _reflns.pdbx_Rsym_value ? _reflns.pdbx_netI_over_sigmaI ? _reflns.B_iso_Wilson_estimate ? _reflns.pdbx_redundancy ? _reflns.pdbx_diffrn_id 1 _reflns.pdbx_ordinal 1 # _refine.entry_id 200L _refine.ls_number_reflns_obs 14362 _refine.ls_number_reflns_all ? _refine.pdbx_ls_sigma_I ? _refine.pdbx_ls_sigma_F 0.0 _refine.pdbx_data_cutoff_high_absF ? _refine.pdbx_data_cutoff_low_absF ? _refine.pdbx_data_cutoff_high_rms_absF ? _refine.ls_d_res_low ? _refine.ls_d_res_high 1.95 _refine.ls_percent_reflns_obs 88. _refine.ls_R_factor_obs 0.176 _refine.ls_R_factor_all ? _refine.ls_R_factor_R_work ? _refine.ls_R_factor_R_free ? _refine.ls_R_factor_R_free_error ? _refine.ls_R_factor_R_free_error_details ? _refine.ls_percent_reflns_R_free ? _refine.ls_number_reflns_R_free ? _refine.ls_number_parameters ? _refine.ls_number_restraints ? _refine.occupancy_min ? _refine.occupancy_max ? _refine.B_iso_mean ? _refine.aniso_B[1][1] ? _refine.aniso_B[2][2] ? _refine.aniso_B[3][3] ? _refine.aniso_B[1][2] ? _refine.aniso_B[1][3] ? _refine.aniso_B[2][3] ? _refine.solvent_model_details ? _refine.solvent_model_param_ksol ? _refine.solvent_model_param_bsol ? _refine.pdbx_ls_cross_valid_method ? _refine.details ;MUTANT SPACE GROUP, P3(2)21, IS ISOMORPHOUS TO WILD TYPE. STARTING COORDINATES WERE BASED ON THE CYS-FREE WILD-TYPE MODEL. ; _refine.pdbx_starting_model ? _refine.pdbx_method_to_determine_struct ? _refine.pdbx_isotropic_thermal_model ? _refine.pdbx_stereochemistry_target_values ? _refine.pdbx_stereochem_target_val_spec_case ? _refine.pdbx_R_Free_selection_details ? _refine.pdbx_overall_ESU_R ? _refine.pdbx_overall_ESU_R_Free ? _refine.overall_SU_ML ? _refine.overall_SU_B ? _refine.pdbx_refine_id 'X-RAY DIFFRACTION' _refine.pdbx_diffrn_id 1 _refine.pdbx_TLS_residual_ADP_flag ? _refine.correlation_coeff_Fo_to_Fc ? _refine.correlation_coeff_Fo_to_Fc_free ? _refine.pdbx_solvent_vdw_probe_radii ? _refine.pdbx_solvent_ion_probe_radii ? _refine.pdbx_solvent_shrinkage_radii ? _refine.pdbx_overall_phase_error ? _refine.overall_SU_R_Cruickshank_DPI ? _refine.pdbx_overall_SU_R_free_Cruickshank_DPI ? _refine.pdbx_overall_SU_R_Blow_DPI ? _refine.pdbx_overall_SU_R_free_Blow_DPI ? # _refine_hist.pdbx_refine_id 'X-RAY DIFFRACTION' _refine_hist.cycle_id LAST _refine_hist.pdbx_number_atoms_protein 1289 _refine_hist.pdbx_number_atoms_nucleic_acid 0 _refine_hist.pdbx_number_atoms_ligand 10 _refine_hist.number_atoms_solvent 106 _refine_hist.number_atoms_total 1405 _refine_hist.d_res_high 1.95 _refine_hist.d_res_low . # loop_ _refine_ls_restr.type _refine_ls_restr.dev_ideal _refine_ls_restr.dev_ideal_target _refine_ls_restr.weight _refine_ls_restr.number _refine_ls_restr.pdbx_refine_id _refine_ls_restr.pdbx_restraint_function t_bond_d 0.015 ? ? ? 'X-RAY DIFFRACTION' ? t_angle_deg 2.03 ? ? ? 'X-RAY DIFFRACTION' ? t_dihedral_angle_d ? ? ? ? 'X-RAY DIFFRACTION' ? t_incorr_chiral_ct ? ? ? ? 'X-RAY DIFFRACTION' ? t_pseud_angle ? ? ? ? 'X-RAY DIFFRACTION' ? t_trig_c_planes ? ? ? ? 'X-RAY DIFFRACTION' ? t_gen_planes ? ? ? ? 'X-RAY DIFFRACTION' ? t_it ? ? ? ? 'X-RAY DIFFRACTION' ? t_nbd ? ? ? ? 'X-RAY DIFFRACTION' ? # _struct.entry_id 200L _struct.title ;THERMODYNAMIC AND STRUCTURAL COMPENSATION IN "SIZE-SWITCH" CORE-REPACKING VARIANTS OF T4 LYSOZYME ; _struct.pdbx_descriptor 'LYSOZYME, BETA-MERCAPTOETHANOL' _struct.pdbx_model_details ? _struct.pdbx_CASP_flag ? _struct.pdbx_model_type_details ? # _struct_keywords.entry_id 200L _struct_keywords.pdbx_keywords 'HYDROLASE (O-GLYCOSYL)' _struct_keywords.text 'CAVITIES, CORE-PACKING, PROTEIN STABILITY, HYDROLASE (O-GLYCOSYL)' # loop_ _struct_asym.id _struct_asym.pdbx_blank_PDB_chainid_flag _struct_asym.pdbx_modified _struct_asym.entity_id _struct_asym.details A N N 1 ? B N N 2 ? C N N 2 ? D N N 3 ? E N N 3 ? F N N 4 ? # _struct_biol.id 1 # loop_ _struct_conf.conf_type_id _struct_conf.id _struct_conf.pdbx_PDB_helix_id _struct_conf.beg_label_comp_id _struct_conf.beg_label_asym_id _struct_conf.beg_label_seq_id _struct_conf.pdbx_beg_PDB_ins_code _struct_conf.end_label_comp_id _struct_conf.end_label_asym_id _struct_conf.end_label_seq_id _struct_conf.pdbx_end_PDB_ins_code _struct_conf.beg_auth_comp_id _struct_conf.beg_auth_asym_id _struct_conf.beg_auth_seq_id _struct_conf.end_auth_comp_id _struct_conf.end_auth_asym_id _struct_conf.end_auth_seq_id _struct_conf.pdbx_PDB_helix_class _struct_conf.details _struct_conf.pdbx_PDB_helix_length HELX_P HELX_P1 H1 ILE A 3 ? GLU A 11 ? ILE A 3 GLU A 11 1 ? 9 HELX_P HELX_P2 H2 LEU A 39 ? ILE A 50 ? LEU A 39 ILE A 50 1 ? 12 HELX_P HELX_P3 H3 LYS A 60 ? ARG A 80 ? LYS A 60 ARG A 80 1 ? 21 HELX_P HELX_P4 H4 ALA A 82 ? SER A 90 ? ALA A 82 SER A 90 1 ? 9 HELX_P HELX_P5 H5 ALA A 93 ? MET A 106 ? ALA A 93 MET A 106 1 ? 14 HELX_P HELX_P6 H6 GLU A 108 ? GLY A 113 ? GLU A 108 GLY A 113 1 ? 6 HELX_P HELX_P7 H7 THR A 115 ? GLN A 123 ? THR A 115 GLN A 123 1 ? 9 HELX_P HELX_P8 H8 TRP A 126 ? ALA A 134 ? TRP A 126 ALA A 134 1 ? 9 HELX_P HELX_P9 H9 ARG A 137 ? GLN A 141 ? ARG A 137 GLN A 141 1 ? 5 HELX_P HELX_P10 H10 PRO A 143 ? THR A 155 ? PRO A 143 THR A 155 1 ? 13 # _struct_conf_type.id HELX_P _struct_conf_type.criteria ? _struct_conf_type.reference ? # _struct_sheet.id A _struct_sheet.type ? _struct_sheet.number_strands 2 _struct_sheet.details ? # _struct_sheet_order.sheet_id A _struct_sheet_order.range_id_1 1 _struct_sheet_order.range_id_2 2 _struct_sheet_order.offset ? _struct_sheet_order.sense anti-parallel # loop_ _struct_sheet_range.sheet_id _struct_sheet_range.id _struct_sheet_range.beg_label_comp_id _struct_sheet_range.beg_label_asym_id _struct_sheet_range.beg_label_seq_id _struct_sheet_range.pdbx_beg_PDB_ins_code _struct_sheet_range.end_label_comp_id _struct_sheet_range.end_label_asym_id _struct_sheet_range.end_label_seq_id _struct_sheet_range.pdbx_end_PDB_ins_code _struct_sheet_range.beg_auth_comp_id _struct_sheet_range.beg_auth_asym_id _struct_sheet_range.beg_auth_seq_id _struct_sheet_range.end_auth_comp_id _struct_sheet_range.end_auth_asym_id _struct_sheet_range.end_auth_seq_id A 1 TYR A 25 ? ILE A 27 ? TYR A 25 ILE A 27 A 2 HIS A 31 ? THR A 34 ? HIS A 31 THR A 34 # _pdbx_struct_sheet_hbond.sheet_id A _pdbx_struct_sheet_hbond.range_id_1 1 _pdbx_struct_sheet_hbond.range_id_2 2 _pdbx_struct_sheet_hbond.range_1_label_atom_id O _pdbx_struct_sheet_hbond.range_1_label_comp_id TYR _pdbx_struct_sheet_hbond.range_1_label_asym_id A _pdbx_struct_sheet_hbond.range_1_label_seq_id 25 _pdbx_struct_sheet_hbond.range_1_PDB_ins_code ? _pdbx_struct_sheet_hbond.range_1_auth_atom_id O _pdbx_struct_sheet_hbond.range_1_auth_comp_id TYR _pdbx_struct_sheet_hbond.range_1_auth_asym_id A _pdbx_struct_sheet_hbond.range_1_auth_seq_id 25 _pdbx_struct_sheet_hbond.range_2_label_atom_id N _pdbx_struct_sheet_hbond.range_2_label_comp_id THR _pdbx_struct_sheet_hbond.range_2_label_asym_id A _pdbx_struct_sheet_hbond.range_2_label_seq_id 34 _pdbx_struct_sheet_hbond.range_2_PDB_ins_code ? _pdbx_struct_sheet_hbond.range_2_auth_atom_id N _pdbx_struct_sheet_hbond.range_2_auth_comp_id THR _pdbx_struct_sheet_hbond.range_2_auth_asym_id A _pdbx_struct_sheet_hbond.range_2_auth_seq_id 34 # loop_ _struct_site.id _struct_site.pdbx_evidence_code _struct_site.pdbx_auth_asym_id _struct_site.pdbx_auth_comp_id _struct_site.pdbx_auth_seq_id _struct_site.pdbx_auth_ins_code _struct_site.pdbx_num_residues _struct_site.details AC1 Software ? ? ? ? 3 'BINDING SITE FOR RESIDUE CL A 173' AC2 Software ? ? ? ? 3 'BINDING SITE FOR RESIDUE CL A 178' AC3 Software ? ? ? ? 2 'BINDING SITE FOR RESIDUE BME A 901' AC4 Software ? ? ? ? 4 'BINDING SITE FOR RESIDUE BME A 902' # loop_ _struct_site_gen.id _struct_site_gen.site_id _struct_site_gen.pdbx_num_res _struct_site_gen.label_comp_id _struct_site_gen.label_asym_id _struct_site_gen.label_seq_id _struct_site_gen.pdbx_auth_ins_code _struct_site_gen.auth_comp_id _struct_site_gen.auth_asym_id _struct_site_gen.auth_seq_id _struct_site_gen.label_atom_id _struct_site_gen.label_alt_id _struct_site_gen.symmetry _struct_site_gen.details 1 AC1 3 THR A 142 ? THR A 142 . ? 1_555 ? 2 AC1 3 ARG A 145 ? ARG A 145 . ? 1_555 ? 3 AC1 3 HOH F . ? HOH A 291 . ? 4_655 ? 4 AC2 3 LYS A 135 ? LYS A 135 . ? 3_665 ? 5 AC2 3 SER A 136 ? SER A 136 . ? 3_665 ? 6 AC2 3 HOH F . ? HOH A 215 . ? 1_555 ? 7 AC3 2 ASP A 72 ? ASP A 72 . ? 5_555 ? 8 AC3 2 BME E . ? BME A 902 . ? 1_555 ? 9 AC4 4 ASP A 72 ? ASP A 72 . ? 5_555 ? 10 AC4 4 ALA A 93 ? ALA A 93 . ? 1_555 ? 11 AC4 4 HOH F . ? HOH A 195 . ? 1_555 ? 12 AC4 4 BME D . ? BME A 901 . ? 1_555 ? # _database_PDB_matrix.entry_id 200L _database_PDB_matrix.origx[1][1] 1.000000 _database_PDB_matrix.origx[1][2] 0.000000 _database_PDB_matrix.origx[1][3] 0.000000 _database_PDB_matrix.origx[2][1] 0.000000 _database_PDB_matrix.origx[2][2] 1.000000 _database_PDB_matrix.origx[2][3] 0.000000 _database_PDB_matrix.origx[3][1] 0.000000 _database_PDB_matrix.origx[3][2] 0.000000 _database_PDB_matrix.origx[3][3] 1.000000 _database_PDB_matrix.origx_vector[1] 0.00000 _database_PDB_matrix.origx_vector[2] 0.00000 _database_PDB_matrix.origx_vector[3] 0.00000 # _atom_sites.entry_id 200L _atom_sites.fract_transf_matrix[1][1] 0.016399 _atom_sites.fract_transf_matrix[1][2] 0.009468 _atom_sites.fract_transf_matrix[1][3] 0.000000 _atom_sites.fract_transf_matrix[2][1] 0.000000 _atom_sites.fract_transf_matrix[2][2] 0.018936 _atom_sites.fract_transf_matrix[2][3] 0.000000 _atom_sites.fract_transf_matrix[3][1] 0.000000 _atom_sites.fract_transf_matrix[3][2] 0.000000 _atom_sites.fract_transf_matrix[3][3] 0.010420 _atom_sites.fract_transf_vector[1] 0.00000 _atom_sites.fract_transf_vector[2] 0.00000 _atom_sites.fract_transf_vector[3] 0.00000 # loop_ _atom_type.symbol C CL N O S # loop_ _atom_site.group_PDB _atom_site.id _atom_site.type_symbol _atom_site.label_atom_id _atom_site.label_alt_id _atom_site.label_comp_id _atom_site.label_asym_id _atom_site.label_entity_id _atom_site.label_seq_id _atom_site.pdbx_PDB_ins_code _atom_site.Cartn_x _atom_site.Cartn_y _atom_site.Cartn_z _atom_site.occupancy _atom_site.B_iso_or_equiv _atom_site.pdbx_formal_charge _atom_site.auth_seq_id _atom_site.auth_comp_id _atom_site.auth_asym_id _atom_site.auth_atom_id _atom_site.pdbx_PDB_model_num ATOM 1 N N . MET A 1 1 ? 43.914 -3.403 8.754 1.00 36.07 ? 1 MET A N 1 ATOM 2 C CA . MET A 1 1 ? 43.520 -2.018 8.895 1.00 20.51 ? 1 MET A CA 1 ATOM 3 C C . MET A 1 1 ? 42.097 -2.002 9.425 1.00 21.03 ? 1 MET A C 1 ATOM 4 O O . MET A 1 1 ? 41.435 -2.993 9.298 1.00 20.03 ? 1 MET A O 1 ATOM 5 C CB . MET A 1 1 ? 43.693 -1.264 7.552 1.00 17.30 ? 1 MET A CB 1 ATOM 6 C CG . MET A 1 1 ? 42.903 0.020 7.457 1.00 34.28 ? 1 MET A CG 1 ATOM 7 S SD . MET A 1 1 ? 43.932 1.487 7.661 1.00 39.71 ? 1 MET A SD 1 ATOM 8 C CE . MET A 1 1 ? 45.484 0.739 7.149 1.00 37.02 ? 1 MET A CE 1 ATOM 9 N N . ASN A 1 2 ? 41.661 -0.889 10.039 1.00 16.25 ? 2 ASN A N 1 ATOM 10 C CA . ASN A 1 2 ? 40.332 -0.753 10.606 1.00 11.56 ? 2 ASN A CA 1 ATOM 11 C C . ASN A 1 2 ? 39.944 0.729 10.691 1.00 17.42 ? 2 ASN A C 1 ATOM 12 O O . ASN A 1 2 ? 40.751 1.572 10.393 1.00 11.73 ? 2 ASN A O 1 ATOM 13 C CB . ASN A 1 2 ? 40.208 -1.491 11.989 1.00 15.25 ? 2 ASN A CB 1 ATOM 14 C CG . ASN A 1 2 ? 41.128 -0.942 13.041 1.00 16.24 ? 2 ASN A CG 1 ATOM 15 O OD1 . ASN A 1 2 ? 41.131 0.268 13.300 1.00 18.64 ? 2 ASN A OD1 1 ATOM 16 N ND2 . ASN A 1 2 ? 41.929 -1.811 13.632 1.00 14.71 ? 2 ASN A ND2 1 ATOM 17 N N . ILE A 1 3 ? 38.721 1.023 11.112 1.00 11.52 ? 3 ILE A N 1 ATOM 18 C CA . ILE A 1 3 ? 38.177 2.386 11.200 1.00 17.48 ? 3 ILE A CA 1 ATOM 19 C C . ILE A 1 3 ? 39.041 3.345 11.994 1.00 18.68 ? 3 ILE A C 1 ATOM 20 O O . ILE A 1 3 ? 39.310 4.504 11.602 1.00 16.74 ? 3 ILE A O 1 ATOM 21 C CB . ILE A 1 3 ? 36.655 2.439 11.530 1.00 13.22 ? 3 ILE A CB 1 ATOM 22 C CG1 . ILE A 1 3 ? 36.100 3.854 11.447 1.00 11.82 ? 3 ILE A CG1 1 ATOM 23 C CG2 . ILE A 1 3 ? 36.340 1.856 12.911 1.00 14.39 ? 3 ILE A CG2 1 ATOM 24 C CD1 . ILE A 1 3 ? 36.246 4.562 10.062 1.00 13.00 ? 3 ILE A CD1 1 ATOM 25 N N . PHE A 1 4 ? 39.514 2.831 13.127 1.00 16.19 ? 4 PHE A N 1 ATOM 26 C CA . PHE A 1 4 ? 40.361 3.595 14.018 1.00 12.72 ? 4 PHE A CA 1 ATOM 27 C C . PHE A 1 4 ? 41.646 4.001 13.350 1.00 14.24 ? 4 PHE A C 1 ATOM 28 O O . PHE A 1 4 ? 41.999 5.166 13.350 1.00 15.63 ? 4 PHE A O 1 ATOM 29 C CB . PHE A 1 4 ? 40.614 2.835 15.327 1.00 14.05 ? 4 PHE A CB 1 ATOM 30 C CG . PHE A 1 4 ? 39.367 2.876 16.191 1.00 13.58 ? 4 PHE A CG 1 ATOM 31 C CD1 . PHE A 1 4 ? 39.111 3.983 17.009 1.00 17.16 ? 4 PHE A CD1 1 ATOM 32 C CD2 . PHE A 1 4 ? 38.432 1.836 16.165 1.00 15.22 ? 4 PHE A CD2 1 ATOM 33 C CE1 . PHE A 1 4 ? 37.973 4.048 17.814 1.00 16.07 ? 4 PHE A CE1 1 ATOM 34 C CE2 . PHE A 1 4 ? 37.282 1.886 16.958 1.00 21.24 ? 4 PHE A CE2 1 ATOM 35 C CZ . PHE A 1 4 ? 37.066 2.989 17.789 1.00 16.14 ? 4 PHE A CZ 1 ATOM 36 N N . GLU A 1 5 ? 42.367 3.039 12.797 1.00 12.77 ? 5 GLU A N 1 ATOM 37 C CA . GLU A 1 5 ? 43.638 3.367 12.116 1.00 15.20 ? 5 GLU A CA 1 ATOM 38 C C . GLU A 1 5 ? 43.396 4.259 10.918 1.00 16.33 ? 5 GLU A C 1 ATOM 39 O O . GLU A 1 5 ? 44.129 5.167 10.655 1.00 16.14 ? 5 GLU A O 1 ATOM 40 C CB . GLU A 1 5 ? 44.391 2.123 11.620 1.00 17.88 ? 5 GLU A CB 1 ATOM 41 C CG . GLU A 1 5 ? 44.571 1.056 12.729 1.00 27.69 ? 5 GLU A CG 1 ATOM 42 C CD . GLU A 1 5 ? 45.300 -0.214 12.335 1.00 30.37 ? 5 GLU A CD 1 ATOM 43 O OE1 . GLU A 1 5 ? 45.278 -0.679 11.214 1.00 79.11 ? 5 GLU A OE1 1 ATOM 44 O OE2 . GLU A 1 5 ? 45.980 -0.758 13.323 1.00 100.00 ? 5 GLU A OE2 1 ATOM 45 N N . MET A 1 6 ? 42.316 3.992 10.213 1.00 16.55 ? 6 MET A N 1 ATOM 46 C CA . MET A 1 6 ? 41.955 4.766 9.046 1.00 13.75 ? 6 MET A CA 1 ATOM 47 C C . MET A 1 6 ? 41.741 6.217 9.400 1.00 21.28 ? 6 MET A C 1 ATOM 48 O O . MET A 1 6 ? 42.288 7.142 8.758 1.00 15.10 ? 6 MET A O 1 ATOM 49 C CB . MET A 1 6 ? 40.653 4.195 8.445 1.00 15.17 ? 6 MET A CB 1 ATOM 50 C CG . MET A 1 6 ? 40.202 4.950 7.219 1.00 11.83 ? 6 MET A CG 1 ATOM 51 S SD . MET A 1 6 ? 38.485 4.587 6.820 1.00 14.65 ? 6 MET A SD 1 ATOM 52 C CE . MET A 1 6 ? 38.493 4.662 5.009 1.00 17.96 ? 6 MET A CE 1 ATOM 53 N N . LEU A 1 7 ? 40.917 6.450 10.419 1.00 14.10 ? 7 LEU A N 1 ATOM 54 C CA . LEU A 1 7 ? 40.680 7.857 10.778 1.00 13.50 ? 7 LEU A CA 1 ATOM 55 C C . LEU A 1 7 ? 41.915 8.511 11.405 1.00 14.33 ? 7 LEU A C 1 ATOM 56 O O . LEU A 1 7 ? 42.127 9.712 11.311 1.00 15.11 ? 7 LEU A O 1 ATOM 57 C CB . LEU A 1 7 ? 39.435 8.068 11.662 1.00 15.92 ? 7 LEU A CB 1 ATOM 58 C CG . LEU A 1 7 ? 38.150 8.014 10.875 1.00 15.79 ? 7 LEU A CG 1 ATOM 59 C CD1 . LEU A 1 7 ? 37.035 7.679 11.870 1.00 18.92 ? 7 LEU A CD1 1 ATOM 60 C CD2 . LEU A 1 7 ? 37.937 9.383 10.209 1.00 10.47 ? 7 LEU A CD2 1 ATOM 61 N N . ARG A 1 8 ? 42.736 7.693 12.060 1.00 11.27 ? 8 ARG A N 1 ATOM 62 C CA . ARG A 1 8 ? 43.899 8.255 12.668 1.00 13.02 ? 8 ARG A CA 1 ATOM 63 C C . ARG A 1 8 ? 44.819 8.749 11.584 1.00 20.47 ? 8 ARG A C 1 ATOM 64 O O . ARG A 1 8 ? 45.501 9.735 11.754 1.00 21.61 ? 8 ARG A O 1 ATOM 65 C CB . ARG A 1 8 ? 44.581 7.285 13.627 1.00 25.98 ? 8 ARG A CB 1 ATOM 66 C CG . ARG A 1 8 ? 45.984 7.706 14.070 1.00 25.97 ? 8 ARG A CG 1 ATOM 67 C CD . ARG A 1 8 ? 46.027 8.841 15.078 1.00 30.45 ? 8 ARG A CD 1 ATOM 68 N NE . ARG A 1 8 ? 47.342 8.978 15.715 1.00 42.49 ? 8 ARG A NE 1 ATOM 69 C CZ . ARG A 1 8 ? 48.355 9.610 15.128 1.00 100.00 ? 8 ARG A CZ 1 ATOM 70 N NH1 . ARG A 1 8 ? 48.249 10.149 13.895 1.00 33.89 ? 8 ARG A NH1 1 ATOM 71 N NH2 . ARG A 1 8 ? 49.507 9.694 15.789 1.00 86.26 ? 8 ARG A NH2 1 ATOM 72 N N . ILE A 1 9 ? 44.798 8.094 10.446 1.00 16.15 ? 9 ILE A N 1 ATOM 73 C CA . ILE A 1 9 ? 45.624 8.520 9.329 1.00 13.98 ? 9 ILE A CA 1 ATOM 74 C C . ILE A 1 9 ? 45.077 9.788 8.701 1.00 25.11 ? 9 ILE A C 1 ATOM 75 O O . ILE A 1 9 ? 45.821 10.720 8.466 1.00 23.28 ? 9 ILE A O 1 ATOM 76 C CB . ILE A 1 9 ? 45.807 7.429 8.288 1.00 16.76 ? 9 ILE A CB 1 ATOM 77 C CG1 . ILE A 1 9 ? 46.773 6.386 8.816 1.00 14.05 ? 9 ILE A CG1 1 ATOM 78 C CG2 . ILE A 1 9 ? 46.376 8.036 7.014 1.00 16.76 ? 9 ILE A CG2 1 ATOM 79 C CD1 . ILE A 1 9 ? 46.759 5.125 7.966 1.00 27.33 ? 9 ILE A CD1 1 ATOM 80 N N . ASP A 1 10 ? 43.763 9.841 8.464 1.00 18.58 ? 10 ASP A N 1 ATOM 81 C CA . ASP A 1 10 ? 43.144 11.002 7.890 1.00 11.82 ? 10 ASP A CA 1 ATOM 82 C C . ASP A 1 10 ? 43.126 12.260 8.758 1.00 23.37 ? 10 ASP A C 1 ATOM 83 O O . ASP A 1 10 ? 43.197 13.350 8.211 1.00 19.56 ? 10 ASP A O 1 ATOM 84 C CB . ASP A 1 10 ? 41.697 10.681 7.449 1.00 14.69 ? 10 ASP A CB 1 ATOM 85 C CG . ASP A 1 10 ? 41.714 9.778 6.252 1.00 20.09 ? 10 ASP A CG 1 ATOM 86 O OD1 . ASP A 1 10 ? 42.657 9.715 5.517 1.00 17.17 ? 10 ASP A OD1 1 ATOM 87 O OD2 . ASP A 1 10 ? 40.676 9.034 6.127 1.00 18.39 ? 10 ASP A OD2 1 ATOM 88 N N . GLU A 1 11 ? 42.951 12.124 10.085 1.00 14.64 ? 11 GLU A N 1 ATOM 89 C CA . GLU A 1 11 ? 42.829 13.271 10.970 1.00 13.73 ? 11 GLU A CA 1 ATOM 90 C C . GLU A 1 11 ? 44.099 13.697 11.660 1.00 23.66 ? 11 GLU A C 1 ATOM 91 O O . GLU A 1 11 ? 44.247 14.850 12.049 1.00 25.26 ? 11 GLU A O 1 ATOM 92 C CB . GLU A 1 11 ? 41.766 12.984 12.044 1.00 7.92 ? 11 GLU A CB 1 ATOM 93 C CG . GLU A 1 11 ? 40.439 12.680 11.375 1.00 15.76 ? 11 GLU A CG 1 ATOM 94 C CD . GLU A 1 11 ? 39.823 13.937 10.811 1.00 21.21 ? 11 GLU A CD 1 ATOM 95 O OE1 . GLU A 1 11 ? 40.313 15.024 10.963 1.00 24.68 ? 11 GLU A OE1 1 ATOM 96 O OE2 . GLU A 1 11 ? 38.677 13.760 10.208 1.00 21.61 ? 11 GLU A OE2 1 ATOM 97 N N . GLY A 1 12 ? 44.996 12.750 11.883 1.00 19.02 ? 12 GLY A N 1 ATOM 98 C CA . GLY A 1 12 ? 46.208 13.029 12.625 1.00 19.58 ? 12 GLY A CA 1 ATOM 99 C C . GLY A 1 12 ? 45.905 13.126 14.131 1.00 26.10 ? 12 GLY A C 1 ATOM 100 O O . GLY A 1 12 ? 44.795 12.825 14.557 1.00 21.75 ? 12 GLY A O 1 ATOM 101 N N . LEU A 1 13 ? 46.917 13.496 14.927 1.00 18.92 ? 13 LEU A N 1 ATOM 102 C CA . LEU A 1 13 ? 46.789 13.649 16.367 1.00 22.93 ? 13 LEU A CA 1 ATOM 103 C C . LEU A 1 13 ? 47.506 14.882 16.870 1.00 25.76 ? 13 LEU A C 1 ATOM 104 O O . LEU A 1 13 ? 48.707 14.979 16.766 1.00 27.73 ? 13 LEU A O 1 ATOM 105 C CB . LEU A 1 13 ? 47.337 12.455 17.114 1.00 23.44 ? 13 LEU A CB 1 ATOM 106 C CG . LEU A 1 13 ? 47.403 12.711 18.611 1.00 30.40 ? 13 LEU A CG 1 ATOM 107 C CD1 . LEU A 1 13 ? 46.061 12.419 19.281 1.00 20.15 ? 13 LEU A CD1 1 ATOM 108 C CD2 . LEU A 1 13 ? 48.426 11.753 19.145 1.00 35.50 ? 13 LEU A CD2 1 ATOM 109 N N . ARG A 1 14 ? 46.738 15.801 17.427 1.00 28.78 ? 14 ARG A N 1 ATOM 110 C CA . ARG A 1 14 ? 47.223 17.037 17.997 1.00 25.26 ? 14 ARG A CA 1 ATOM 111 C C . ARG A 1 14 ? 46.745 17.216 19.437 1.00 21.36 ? 14 ARG A C 1 ATOM 112 O O . ARG A 1 14 ? 45.585 16.975 19.734 1.00 20.57 ? 14 ARG A O 1 ATOM 113 C CB . ARG A 1 14 ? 46.844 18.162 17.084 1.00 19.85 ? 14 ARG A CB 1 ATOM 114 C CG . ARG A 1 14 ? 47.427 17.805 15.734 1.00 30.78 ? 14 ARG A CG 1 ATOM 115 C CD . ARG A 1 14 ? 47.639 18.989 14.816 1.00 43.71 ? 14 ARG A CD 1 ATOM 116 N NE . ARG A 1 14 ? 48.510 20.017 15.381 1.00 57.04 ? 14 ARG A NE 1 ATOM 117 C CZ . ARG A 1 14 ? 48.594 21.257 14.879 1.00 94.55 ? 14 ARG A CZ 1 ATOM 118 N NH1 . ARG A 1 14 ? 47.865 21.640 13.819 1.00 59.84 ? 14 ARG A NH1 1 ATOM 119 N NH2 . ARG A 1 14 ? 49.419 22.138 15.454 1.00 79.89 ? 14 ARG A NH2 1 ATOM 120 N N . LEU A 1 15 ? 47.660 17.599 20.340 1.00 21.06 ? 15 LEU A N 1 ATOM 121 C CA . LEU A 1 15 ? 47.342 17.716 21.749 1.00 23.09 ? 15 LEU A CA 1 ATOM 122 C C . LEU A 1 15 ? 47.098 19.101 22.268 1.00 26.55 ? 15 LEU A C 1 ATOM 123 O O . LEU A 1 15 ? 46.865 19.271 23.469 1.00 26.55 ? 15 LEU A O 1 ATOM 124 C CB . LEU A 1 15 ? 48.424 17.064 22.588 1.00 14.98 ? 15 LEU A CB 1 ATOM 125 C CG . LEU A 1 15 ? 48.538 15.617 22.224 1.00 25.27 ? 15 LEU A CG 1 ATOM 126 C CD1 . LEU A 1 15 ? 49.664 15.046 23.053 1.00 29.14 ? 15 LEU A CD1 1 ATOM 127 C CD2 . LEU A 1 15 ? 47.223 14.916 22.540 1.00 28.69 ? 15 LEU A CD2 1 ATOM 128 N N . LYS A 1 16 ? 47.170 20.061 21.368 1.00 23.04 ? 16 LYS A N 1 ATOM 129 C CA . LYS A 1 16 ? 46.929 21.447 21.698 1.00 24.23 ? 16 LYS A CA 1 ATOM 130 C C . LYS A 1 16 ? 45.837 21.899 20.783 1.00 16.57 ? 16 LYS A C 1 ATOM 131 O O . LYS A 1 16 ? 45.738 21.424 19.661 1.00 30.02 ? 16 LYS A O 1 ATOM 132 C CB . LYS A 1 16 ? 48.133 22.364 21.423 1.00 34.03 ? 16 LYS A CB 1 ATOM 133 C CG . LYS A 1 16 ? 48.998 22.674 22.627 1.00 60.51 ? 16 LYS A CG 1 ATOM 134 C CD . LYS A 1 16 ? 50.419 22.142 22.469 1.00 89.38 ? 16 LYS A CD 1 ATOM 135 C CE . LYS A 1 16 ? 51.371 22.558 23.589 1.00 100.00 ? 16 LYS A CE 1 ATOM 136 N NZ . LYS A 1 16 ? 51.823 21.438 24.455 1.00 100.00 ? 16 LYS A NZ 1 ATOM 137 N N . ILE A 1 17 ? 45.030 22.832 21.229 1.00 25.86 ? 17 ILE A N 1 ATOM 138 C CA . ILE A 1 17 ? 43.973 23.319 20.379 1.00 22.01 ? 17 ILE A CA 1 ATOM 139 C C . ILE A 1 17 ? 44.517 23.802 19.027 1.00 35.26 ? 17 ILE A C 1 ATOM 140 O O . ILE A 1 17 ? 45.553 24.498 18.955 1.00 24.69 ? 17 ILE A O 1 ATOM 141 C CB . ILE A 1 17 ? 43.158 24.419 21.068 1.00 23.53 ? 17 ILE A CB 1 ATOM 142 C CG1 . ILE A 1 17 ? 42.373 23.850 22.259 1.00 27.99 ? 17 ILE A CG1 1 ATOM 143 C CG2 . ILE A 1 17 ? 42.217 25.125 20.057 1.00 24.98 ? 17 ILE A CG2 1 ATOM 144 C CD1 . ILE A 1 17 ? 41.456 24.890 22.908 1.00 16.83 ? 17 ILE A CD1 1 ATOM 145 N N . TYR A 1 18 ? 43.802 23.473 17.955 1.00 20.55 ? 18 TYR A N 1 ATOM 146 C CA . TYR A 1 18 ? 44.248 23.905 16.645 1.00 26.21 ? 18 TYR A CA 1 ATOM 147 C C . TYR A 1 18 ? 43.080 24.298 15.737 1.00 18.16 ? 18 TYR A C 1 ATOM 148 O O . TYR A 1 18 ? 41.922 24.037 16.036 1.00 25.05 ? 18 TYR A O 1 ATOM 149 C CB . TYR A 1 18 ? 45.224 22.845 16.044 1.00 18.56 ? 18 TYR A CB 1 ATOM 150 C CG . TYR A 1 18 ? 44.540 21.574 15.538 1.00 24.40 ? 18 TYR A CG 1 ATOM 151 C CD1 . TYR A 1 18 ? 44.063 21.506 14.225 1.00 38.90 ? 18 TYR A CD1 1 ATOM 152 C CD2 . TYR A 1 18 ? 44.360 20.455 16.358 1.00 21.30 ? 18 TYR A CD2 1 ATOM 153 C CE1 . TYR A 1 18 ? 43.429 20.371 13.709 1.00 18.56 ? 18 TYR A CE1 1 ATOM 154 C CE2 . TYR A 1 18 ? 43.701 19.324 15.876 1.00 52.88 ? 18 TYR A CE2 1 ATOM 155 C CZ . TYR A 1 18 ? 43.227 19.292 14.561 1.00 24.15 ? 18 TYR A CZ 1 ATOM 156 O OH . TYR A 1 18 ? 42.611 18.168 14.087 1.00 40.88 ? 18 TYR A OH 1 ATOM 157 N N . LYS A 1 19 ? 43.360 24.979 14.630 1.00 34.53 ? 19 LYS A N 1 ATOM 158 C CA . LYS A 1 19 ? 42.304 25.313 13.689 1.00 22.78 ? 19 LYS A CA 1 ATOM 159 C C . LYS A 1 19 ? 42.308 24.295 12.581 1.00 39.79 ? 19 LYS A C 1 ATOM 160 O O . LYS A 1 19 ? 43.364 23.916 12.074 1.00 49.33 ? 19 LYS A O 1 ATOM 161 C CB . LYS A 1 19 ? 42.396 26.679 13.086 1.00 24.80 ? 19 LYS A CB 1 ATOM 162 C CG . LYS A 1 19 ? 42.135 27.735 14.131 1.00 26.88 ? 19 LYS A CG 1 ATOM 163 C CD . LYS A 1 19 ? 41.248 28.864 13.641 1.00 85.14 ? 19 LYS A CD 1 ATOM 164 C CE . LYS A 1 19 ? 41.800 30.249 13.992 1.00 47.32 ? 19 LYS A CE 1 ATOM 165 N NZ . LYS A 1 19 ? 40.751 31.258 14.261 1.00 100.00 ? 19 LYS A NZ 1 ATOM 166 N N . ASP A 1 20 ? 41.125 23.837 12.204 1.00 42.82 ? 20 ASP A N 1 ATOM 167 C CA . ASP A 1 20 ? 41.044 22.842 11.160 1.00 33.02 ? 20 ASP A CA 1 ATOM 168 C C . ASP A 1 20 ? 41.191 23.403 9.746 1.00 35.20 ? 20 ASP A C 1 ATOM 169 O O . ASP A 1 20 ? 41.598 24.578 9.583 1.00 39.83 ? 20 ASP A O 1 ATOM 170 C CB . ASP A 1 20 ? 39.947 21.781 11.365 1.00 21.59 ? 20 ASP A CB 1 ATOM 171 C CG . ASP A 1 20 ? 38.594 22.310 10.972 1.00 29.26 ? 20 ASP A CG 1 ATOM 172 O OD1 . ASP A 1 20 ? 38.432 23.449 10.604 1.00 29.60 ? 20 ASP A OD1 1 ATOM 173 O OD2 . ASP A 1 20 ? 37.643 21.416 11.037 1.00 41.62 ? 20 ASP A OD2 1 ATOM 174 N N . THR A 1 21 ? 40.891 22.556 8.725 1.00 42.12 ? 21 THR A N 1 ATOM 175 C CA . THR A 1 21 ? 41.023 22.955 7.299 1.00 45.11 ? 21 THR A CA 1 ATOM 176 C C . THR A 1 21 ? 40.100 24.085 6.860 1.00 51.46 ? 21 THR A C 1 ATOM 177 O O . THR A 1 21 ? 40.290 24.586 5.733 1.00 42.59 ? 21 THR A O 1 ATOM 178 C CB . THR A 1 21 ? 40.838 21.766 6.329 1.00 58.19 ? 21 THR A CB 1 ATOM 179 O OG1 . THR A 1 21 ? 39.628 21.099 6.654 1.00 66.24 ? 21 THR A OG1 1 ATOM 180 C CG2 . THR A 1 21 ? 41.986 20.773 6.466 1.00 64.49 ? 21 THR A CG2 1 ATOM 181 N N . GLU A 1 22 ? 39.104 24.399 7.763 1.00 100.00 ? 22 GLU A N 1 ATOM 182 C CA . GLU A 1 22 ? 38.011 25.408 7.659 1.00 42.68 ? 22 GLU A CA 1 ATOM 183 C C . GLU A 1 22 ? 38.038 26.547 8.672 1.00 31.00 ? 22 GLU A C 1 ATOM 184 O O . GLU A 1 22 ? 37.153 27.399 8.631 1.00 37.01 ? 22 GLU A O 1 ATOM 185 C CB . GLU A 1 22 ? 36.611 24.818 7.785 1.00 26.73 ? 22 GLU A CB 1 ATOM 186 C CG . GLU A 1 22 ? 36.510 23.409 7.185 1.00 68.67 ? 22 GLU A CG 1 ATOM 187 C CD . GLU A 1 22 ? 35.881 23.453 5.834 1.00 57.88 ? 22 GLU A CD 1 ATOM 188 O OE1 . GLU A 1 22 ? 35.276 24.437 5.448 1.00 56.70 ? 22 GLU A OE1 1 ATOM 189 O OE2 . GLU A 1 22 ? 36.057 22.337 5.146 1.00 90.22 ? 22 GLU A OE2 1 ATOM 190 N N . GLY A 1 23 ? 39.032 26.534 9.571 1.00 32.55 ? 23 GLY A N 1 ATOM 191 C CA . GLY A 1 23 ? 39.217 27.567 10.564 1.00 29.06 ? 23 GLY A CA 1 ATOM 192 C C . GLY A 1 23 ? 38.560 27.261 11.910 1.00 40.25 ? 23 GLY A C 1 ATOM 193 O O . GLY A 1 23 ? 38.401 28.139 12.740 1.00 38.71 ? 23 GLY A O 1 ATOM 194 N N . TYR A 1 24 ? 38.179 26.022 12.146 1.00 27.01 ? 24 TYR A N 1 ATOM 195 C CA . TYR A 1 24 ? 37.549 25.744 13.413 1.00 25.32 ? 24 TYR A CA 1 ATOM 196 C C . TYR A 1 24 ? 38.476 25.117 14.421 1.00 30.25 ? 24 TYR A C 1 ATOM 197 O O . TYR A 1 24 ? 39.347 24.297 14.126 1.00 32.82 ? 24 TYR A O 1 ATOM 198 C CB . TYR A 1 24 ? 36.361 24.843 13.231 1.00 18.47 ? 24 TYR A CB 1 ATOM 199 C CG . TYR A 1 24 ? 35.356 25.391 12.262 1.00 32.31 ? 24 TYR A CG 1 ATOM 200 C CD1 . TYR A 1 24 ? 34.945 26.724 12.299 1.00 26.54 ? 24 TYR A CD1 1 ATOM 201 C CD2 . TYR A 1 24 ? 34.800 24.536 11.313 1.00 34.85 ? 24 TYR A CD2 1 ATOM 202 C CE1 . TYR A 1 24 ? 34.001 27.172 11.372 1.00 66.89 ? 24 TYR A CE1 1 ATOM 203 C CE2 . TYR A 1 24 ? 33.872 24.972 10.371 1.00 34.90 ? 24 TYR A CE2 1 ATOM 204 C CZ . TYR A 1 24 ? 33.472 26.304 10.411 1.00 33.48 ? 24 TYR A CZ 1 ATOM 205 O OH . TYR A 1 24 ? 32.537 26.736 9.493 1.00 59.26 ? 24 TYR A OH 1 ATOM 206 N N . TYR A 1 25 ? 38.222 25.469 15.644 1.00 22.40 ? 25 TYR A N 1 ATOM 207 C CA . TYR A 1 25 ? 39.003 24.942 16.728 1.00 25.41 ? 25 TYR A CA 1 ATOM 208 C C . TYR A 1 25 ? 38.729 23.469 16.905 1.00 16.58 ? 25 TYR A C 1 ATOM 209 O O . TYR A 1 25 ? 37.584 23.017 17.002 1.00 20.93 ? 25 TYR A O 1 ATOM 210 C CB . TYR A 1 25 ? 38.642 25.711 17.968 1.00 32.64 ? 25 TYR A CB 1 ATOM 211 C CG . TYR A 1 25 ? 39.212 27.082 17.893 1.00 26.98 ? 25 TYR A CG 1 ATOM 212 C CD1 . TYR A 1 25 ? 40.598 27.232 17.854 1.00 24.77 ? 25 TYR A CD1 1 ATOM 213 C CD2 . TYR A 1 25 ? 38.385 28.208 17.925 1.00 29.49 ? 25 TYR A CD2 1 ATOM 214 C CE1 . TYR A 1 25 ? 41.165 28.506 17.895 1.00 35.99 ? 25 TYR A CE1 1 ATOM 215 C CE2 . TYR A 1 25 ? 38.932 29.491 17.937 1.00 20.29 ? 25 TYR A CE2 1 ATOM 216 C CZ . TYR A 1 25 ? 40.324 29.622 17.903 1.00 27.51 ? 25 TYR A CZ 1 ATOM 217 O OH . TYR A 1 25 ? 40.872 30.876 17.904 1.00 49.13 ? 25 TYR A OH 1 ATOM 218 N N . THR A 1 26 ? 39.804 22.741 16.966 1.00 14.60 ? 26 THR A N 1 ATOM 219 C CA . THR A 1 26 ? 39.737 21.322 17.049 1.00 19.05 ? 26 THR A CA 1 ATOM 220 C C . THR A 1 26 ? 40.823 20.906 17.948 1.00 21.27 ? 26 THR A C 1 ATOM 221 O O . THR A 1 26 ? 41.685 21.701 18.256 1.00 21.68 ? 26 THR A O 1 ATOM 222 C CB . THR A 1 26 ? 40.029 20.773 15.602 1.00 22.28 ? 26 THR A CB 1 ATOM 223 O OG1 . THR A 1 26 ? 39.107 21.373 14.735 1.00 22.44 ? 26 THR A OG1 1 ATOM 224 C CG2 . THR A 1 26 ? 39.926 19.244 15.480 1.00 11.23 ? 26 THR A CG2 1 ATOM 225 N N . ILE A 1 27 ? 40.815 19.627 18.298 1.00 26.09 ? 27 ILE A N 1 ATOM 226 C CA . ILE A 1 27 ? 41.853 19.044 19.126 1.00 18.49 ? 27 ILE A CA 1 ATOM 227 C C . ILE A 1 27 ? 41.842 17.518 18.962 1.00 15.45 ? 27 ILE A C 1 ATOM 228 O O . ILE A 1 27 ? 40.927 16.946 18.410 1.00 17.96 ? 27 ILE A O 1 ATOM 229 C CB . ILE A 1 27 ? 41.762 19.456 20.611 1.00 31.37 ? 27 ILE A CB 1 ATOM 230 C CG1 . ILE A 1 27 ? 43.061 19.125 21.378 1.00 20.63 ? 27 ILE A CG1 1 ATOM 231 C CG2 . ILE A 1 27 ? 40.609 18.683 21.233 1.00 24.52 ? 27 ILE A CG2 1 ATOM 232 C CD1 . ILE A 1 27 ? 43.236 19.946 22.634 1.00 23.34 ? 27 ILE A CD1 1 ATOM 233 N N . GLY A 1 28 ? 42.880 16.874 19.416 1.00 13.28 ? 28 GLY A N 1 ATOM 234 C CA . GLY A 1 28 ? 43.007 15.422 19.384 1.00 16.57 ? 28 GLY A CA 1 ATOM 235 C C . GLY A 1 28 ? 43.003 14.855 17.982 1.00 30.67 ? 28 GLY A C 1 ATOM 236 O O . GLY A 1 28 ? 43.762 15.263 17.089 1.00 19.85 ? 28 GLY A O 1 ATOM 237 N N . ILE A 1 29 ? 42.133 13.900 17.806 1.00 19.16 ? 29 ILE A N 1 ATOM 238 C CA . ILE A 1 29 ? 42.006 13.265 16.526 1.00 12.52 ? 29 ILE A CA 1 ATOM 239 C C . ILE A 1 29 ? 40.772 13.721 15.807 1.00 11.99 ? 29 ILE A C 1 ATOM 240 O O . ILE A 1 29 ? 39.765 13.028 15.725 1.00 15.65 ? 29 ILE A O 1 ATOM 241 C CB . ILE A 1 29 ? 42.053 11.754 16.685 1.00 26.48 ? 29 ILE A CB 1 ATOM 242 C CG1 . ILE A 1 29 ? 43.417 11.375 17.281 1.00 23.01 ? 29 ILE A CG1 1 ATOM 243 C CG2 . ILE A 1 29 ? 41.853 11.111 15.306 1.00 25.15 ? 29 ILE A CG2 1 ATOM 244 C CD1 . ILE A 1 29 ? 43.436 10.118 18.167 1.00 20.64 ? 29 ILE A CD1 1 ATOM 245 N N . GLY A 1 30 ? 40.851 14.921 15.265 1.00 18.79 ? 30 GLY A N 1 ATOM 246 C CA . GLY A 1 30 ? 39.724 15.448 14.544 1.00 10.59 ? 30 GLY A CA 1 ATOM 247 C C . GLY A 1 30 ? 38.482 15.776 15.383 1.00 20.13 ? 30 GLY A C 1 ATOM 248 O O . GLY A 1 30 ? 37.373 15.762 14.868 1.00 19.86 ? 30 GLY A O 1 ATOM 249 N N . HIS A 1 31 ? 38.654 16.129 16.654 1.00 19.07 ? 31 HIS A N 1 ATOM 250 C CA . HIS A 1 31 ? 37.507 16.472 17.500 1.00 11.10 ? 31 HIS A CA 1 ATOM 251 C C . HIS A 1 31 ? 37.175 17.994 17.465 1.00 11.55 ? 31 HIS A C 1 ATOM 252 O O . HIS A 1 31 ? 37.844 18.846 18.086 1.00 20.72 ? 31 HIS A O 1 ATOM 253 C CB . HIS A 1 31 ? 37.723 15.945 18.934 1.00 13.37 ? 31 HIS A CB 1 ATOM 254 C CG . HIS A 1 31 ? 36.530 16.212 19.804 1.00 20.06 ? 31 HIS A CG 1 ATOM 255 N ND1 . HIS A 1 31 ? 35.491 15.283 19.952 1.00 18.47 ? 31 HIS A ND1 1 ATOM 256 C CD2 . HIS A 1 31 ? 36.225 17.308 20.550 1.00 21.12 ? 31 HIS A CD2 1 ATOM 257 C CE1 . HIS A 1 31 ? 34.557 15.857 20.705 1.00 20.38 ? 31 HIS A CE1 1 ATOM 258 N NE2 . HIS A 1 31 ? 34.974 17.069 21.114 1.00 17.27 ? 31 HIS A NE2 1 ATOM 259 N N . LEU A 1 32 ? 36.139 18.347 16.693 1.00 13.17 ? 32 LEU A N 1 ATOM 260 C CA . LEU A 1 32 ? 35.760 19.739 16.537 1.00 25.37 ? 32 LEU A CA 1 ATOM 261 C C . LEU A 1 32 ? 35.288 20.295 17.833 1.00 23.12 ? 32 LEU A C 1 ATOM 262 O O . LEU A 1 32 ? 34.421 19.707 18.469 1.00 17.50 ? 32 LEU A O 1 ATOM 263 C CB . LEU A 1 32 ? 34.632 19.887 15.529 1.00 25.96 ? 32 LEU A CB 1 ATOM 264 C CG . LEU A 1 32 ? 34.021 21.295 15.490 1.00 44.37 ? 32 LEU A CG 1 ATOM 265 C CD1 . LEU A 1 32 ? 34.951 22.265 14.766 1.00 33.55 ? 32 LEU A CD1 1 ATOM 266 C CD2 . LEU A 1 32 ? 32.673 21.249 14.773 1.00 25.77 ? 32 LEU A CD2 1 ATOM 267 N N . LEU A 1 33 ? 35.853 21.386 18.246 1.00 16.94 ? 33 LEU A N 1 ATOM 268 C CA . LEU A 1 33 ? 35.395 21.884 19.514 1.00 21.93 ? 33 LEU A CA 1 ATOM 269 C C . LEU A 1 33 ? 34.247 22.819 19.317 1.00 28.28 ? 33 LEU A C 1 ATOM 270 O O . LEU A 1 33 ? 33.182 22.674 19.946 1.00 27.42 ? 33 LEU A O 1 ATOM 271 C CB . LEU A 1 33 ? 36.500 22.504 20.394 1.00 16.55 ? 33 LEU A CB 1 ATOM 272 C CG . LEU A 1 33 ? 37.549 21.483 20.837 1.00 17.65 ? 33 LEU A CG 1 ATOM 273 C CD1 . LEU A 1 33 ? 38.857 22.204 21.129 1.00 16.75 ? 33 LEU A CD1 1 ATOM 274 C CD2 . LEU A 1 33 ? 37.057 20.812 22.110 1.00 18.95 ? 33 LEU A CD2 1 ATOM 275 N N . THR A 1 34 ? 34.468 23.783 18.439 1.00 19.63 ? 34 THR A N 1 ATOM 276 C CA . THR A 1 34 ? 33.441 24.760 18.162 1.00 41.85 ? 34 THR A CA 1 ATOM 277 C C . THR A 1 34 ? 33.597 25.458 16.839 1.00 24.47 ? 34 THR A C 1 ATOM 278 O O . THR A 1 34 ? 34.714 25.576 16.346 1.00 33.45 ? 34 THR A O 1 ATOM 279 C CB . THR A 1 34 ? 33.333 25.828 19.278 1.00 37.52 ? 34 THR A CB 1 ATOM 280 O OG1 . THR A 1 34 ? 32.405 26.776 18.824 1.00 32.97 ? 34 THR A OG1 1 ATOM 281 C CG2 . THR A 1 34 ? 34.675 26.501 19.643 1.00 17.66 ? 34 THR A CG2 1 ATOM 282 N N . LYS A 1 35 ? 32.471 25.955 16.301 1.00 26.43 ? 35 LYS A N 1 ATOM 283 C CA . LYS A 1 35 ? 32.505 26.712 15.039 1.00 40.91 ? 35 LYS A CA 1 ATOM 284 C C . LYS A 1 35 ? 32.784 28.205 15.295 1.00 28.14 ? 35 LYS A C 1 ATOM 285 O O . LYS A 1 35 ? 33.087 28.982 14.393 1.00 42.53 ? 35 LYS A O 1 ATOM 286 C CB . LYS A 1 35 ? 31.265 26.543 14.179 1.00 37.86 ? 35 LYS A CB 1 ATOM 287 C CG . LYS A 1 35 ? 30.891 25.101 13.844 1.00 60.21 ? 35 LYS A CG 1 ATOM 288 C CD . LYS A 1 35 ? 30.417 24.907 12.399 1.00 43.05 ? 35 LYS A CD 1 ATOM 289 C CE . LYS A 1 35 ? 29.186 24.017 12.243 1.00 76.99 ? 35 LYS A CE 1 ATOM 290 N NZ . LYS A 1 35 ? 28.205 24.507 11.245 1.00 100.00 ? 35 LYS A NZ 1 ATOM 291 N N . SER A 1 36 ? 32.723 28.588 16.562 1.00 41.95 ? 36 SER A N 1 ATOM 292 C CA . SER A 1 36 ? 32.979 29.948 17.033 1.00 23.68 ? 36 SER A CA 1 ATOM 293 C C . SER A 1 36 ? 34.431 30.395 16.929 1.00 39.52 ? 36 SER A C 1 ATOM 294 O O . SER A 1 36 ? 35.396 29.698 17.267 1.00 29.78 ? 36 SER A O 1 ATOM 295 C CB . SER A 1 36 ? 32.432 30.219 18.448 1.00 28.61 ? 36 SER A CB 1 ATOM 296 O OG . SER A 1 36 ? 33.322 31.039 19.200 1.00 53.15 ? 36 SER A OG 1 ATOM 297 N N . PRO A 1 37 ? 34.548 31.643 16.504 1.00 55.50 ? 37 PRO A N 1 ATOM 298 C CA . PRO A 1 37 ? 35.797 32.338 16.293 1.00 36.96 ? 37 PRO A CA 1 ATOM 299 C C . PRO A 1 37 ? 36.573 32.566 17.567 1.00 45.79 ? 37 PRO A C 1 ATOM 300 O O . PRO A 1 37 ? 37.761 32.948 17.550 1.00 57.36 ? 37 PRO A O 1 ATOM 301 C CB . PRO A 1 37 ? 35.409 33.672 15.690 1.00 53.26 ? 37 PRO A CB 1 ATOM 302 C CG . PRO A 1 37 ? 33.929 33.607 15.334 1.00 56.60 ? 37 PRO A CG 1 ATOM 303 C CD . PRO A 1 37 ? 33.377 32.340 15.935 1.00 54.94 ? 37 PRO A CD 1 ATOM 304 N N . SER A 1 38 ? 35.903 32.252 18.674 1.00 41.82 ? 38 SER A N 1 ATOM 305 C CA . SER A 1 38 ? 36.472 32.427 19.997 1.00 31.86 ? 38 SER A CA 1 ATOM 306 C C . SER A 1 38 ? 37.301 31.273 20.627 1.00 28.27 ? 38 SER A C 1 ATOM 307 O O . SER A 1 38 ? 36.803 30.167 20.894 1.00 45.20 ? 38 SER A O 1 ATOM 308 C CB . SER A 1 38 ? 35.384 32.907 20.951 1.00 48.35 ? 38 SER A CB 1 ATOM 309 O OG . SER A 1 38 ? 35.982 33.189 22.205 1.00 61.71 ? 38 SER A OG 1 ATOM 310 N N . LEU A 1 39 ? 38.567 31.588 20.960 1.00 31.69 ? 39 LEU A N 1 ATOM 311 C CA . LEU A 1 39 ? 39.480 30.650 21.608 1.00 35.66 ? 39 LEU A CA 1 ATOM 312 C C . LEU A 1 39 ? 39.041 30.292 23.020 1.00 34.63 ? 39 LEU A C 1 ATOM 313 O O . LEU A 1 39 ? 39.260 29.183 23.535 1.00 26.58 ? 39 LEU A O 1 ATOM 314 C CB . LEU A 1 39 ? 40.948 31.118 21.579 1.00 32.48 ? 39 LEU A CB 1 ATOM 315 C CG . LEU A 1 39 ? 41.904 29.998 22.006 1.00 38.96 ? 39 LEU A CG 1 ATOM 316 C CD1 . LEU A 1 39 ? 41.979 28.907 20.952 1.00 37.75 ? 39 LEU A CD1 1 ATOM 317 C CD2 . LEU A 1 39 ? 43.296 30.548 22.202 1.00 27.27 ? 39 LEU A CD2 1 ATOM 318 N N . ASN A 1 40 ? 38.418 31.261 23.653 1.00 30.95 ? 40 ASN A N 1 ATOM 319 C CA . ASN A 1 40 ? 37.918 31.047 24.983 1.00 38.25 ? 40 ASN A CA 1 ATOM 320 C C . ASN A 1 40 ? 36.736 30.132 24.894 1.00 26.26 ? 40 ASN A C 1 ATOM 321 O O . ASN A 1 40 ? 36.593 29.176 25.662 1.00 36.27 ? 40 ASN A O 1 ATOM 322 C CB . ASN A 1 40 ? 37.562 32.346 25.720 1.00 47.30 ? 40 ASN A CB 1 ATOM 323 C CG . ASN A 1 40 ? 38.822 33.069 26.115 1.00 44.64 ? 40 ASN A CG 1 ATOM 324 O OD1 . ASN A 1 40 ? 39.910 32.454 26.194 1.00 83.05 ? 40 ASN A OD1 1 ATOM 325 N ND2 . ASN A 1 40 ? 38.701 34.380 26.295 1.00 100.00 ? 40 ASN A ND2 1 ATOM 326 N N . ALA A 1 41 ? 35.919 30.404 23.902 1.00 20.55 ? 41 ALA A N 1 ATOM 327 C CA . ALA A 1 41 ? 34.787 29.540 23.745 1.00 20.29 ? 41 ALA A CA 1 ATOM 328 C C . ALA A 1 41 ? 35.293 28.115 23.553 1.00 34.72 ? 41 ALA A C 1 ATOM 329 O O . ALA A 1 41 ? 34.770 27.156 24.120 1.00 29.56 ? 41 ALA A O 1 ATOM 330 C CB . ALA A 1 41 ? 33.899 29.981 22.608 1.00 21.87 ? 41 ALA A CB 1 ATOM 331 N N . ALA A 1 42 ? 36.335 28.000 22.754 1.00 27.60 ? 42 ALA A N 1 ATOM 332 C CA . ALA A 1 42 ? 36.914 26.711 22.483 1.00 26.82 ? 42 ALA A CA 1 ATOM 333 C C . ALA A 1 42 ? 37.530 26.107 23.737 1.00 23.34 ? 42 ALA A C 1 ATOM 334 O O . ALA A 1 42 ? 37.382 24.888 23.977 1.00 16.61 ? 42 ALA A O 1 ATOM 335 C CB . ALA A 1 42 ? 37.892 26.769 21.314 1.00 23.95 ? 42 ALA A CB 1 ATOM 336 N N . LYS A 1 43 ? 38.222 26.933 24.562 1.00 20.05 ? 43 LYS A N 1 ATOM 337 C CA . LYS A 1 43 ? 38.821 26.364 25.783 1.00 15.70 ? 43 LYS A CA 1 ATOM 338 C C . LYS A 1 43 ? 37.741 25.840 26.718 1.00 19.42 ? 43 LYS A C 1 ATOM 339 O O . LYS A 1 43 ? 37.811 24.750 27.293 1.00 24.17 ? 43 LYS A O 1 ATOM 340 C CB . LYS A 1 43 ? 39.822 27.233 26.505 1.00 20.61 ? 43 LYS A CB 1 ATOM 341 C CG . LYS A 1 43 ? 40.980 27.742 25.662 1.00 35.12 ? 43 LYS A CG 1 ATOM 342 C CD . LYS A 1 43 ? 41.824 28.809 26.377 1.00 82.84 ? 43 LYS A CD 1 ATOM 343 C CE . LYS A 1 43 ? 43.338 28.623 26.235 1.00 100.00 ? 43 LYS A CE 1 ATOM 344 N NZ . LYS A 1 43 ? 44.128 29.041 27.416 1.00 92.00 ? 43 LYS A NZ 1 ATOM 345 N N . SER A 1 44 ? 36.676 26.595 26.772 1.00 18.67 ? 44 SER A N 1 ATOM 346 C CA . SER A 1 44 ? 35.559 26.195 27.586 1.00 29.85 ? 44 SER A CA 1 ATOM 347 C C . SER A 1 44 ? 34.960 24.879 27.088 1.00 29.75 ? 44 SER A C 1 ATOM 348 O O . SER A 1 44 ? 34.646 23.969 27.865 1.00 29.91 ? 44 SER A O 1 ATOM 349 C CB . SER A 1 44 ? 34.540 27.329 27.776 1.00 21.49 ? 44 SER A CB 1 ATOM 350 O OG . SER A 1 44 ? 33.269 26.782 28.083 1.00 67.09 ? 44 SER A OG 1 ATOM 351 N N . GLU A 1 45 ? 34.838 24.773 25.767 1.00 38.92 ? 45 GLU A N 1 ATOM 352 C CA . GLU A 1 45 ? 34.338 23.564 25.179 1.00 22.69 ? 45 GLU A CA 1 ATOM 353 C C . GLU A 1 45 ? 35.263 22.420 25.526 1.00 19.51 ? 45 GLU A C 1 ATOM 354 O O . GLU A 1 45 ? 34.811 21.381 25.925 1.00 24.22 ? 45 GLU A O 1 ATOM 355 C CB . GLU A 1 45 ? 34.121 23.689 23.683 1.00 19.09 ? 45 GLU A CB 1 ATOM 356 C CG . GLU A 1 45 ? 32.891 24.545 23.370 1.00 19.84 ? 45 GLU A CG 1 ATOM 357 C CD . GLU A 1 45 ? 31.584 23.933 23.847 1.00 30.47 ? 45 GLU A CD 1 ATOM 358 O OE1 . GLU A 1 45 ? 31.262 22.776 23.678 1.00 32.24 ? 45 GLU A OE1 1 ATOM 359 O OE2 . GLU A 1 45 ? 30.772 24.791 24.399 1.00 38.70 ? 45 GLU A OE2 1 ATOM 360 N N . LEU A 1 46 ? 36.557 22.628 25.451 1.00 16.58 ? 46 LEU A N 1 ATOM 361 C CA . LEU A 1 46 ? 37.502 21.577 25.804 1.00 23.73 ? 46 LEU A CA 1 ATOM 362 C C . LEU A 1 46 ? 37.382 21.065 27.262 1.00 27.32 ? 46 LEU A C 1 ATOM 363 O O . LEU A 1 46 ? 37.422 19.853 27.543 1.00 20.70 ? 46 LEU A O 1 ATOM 364 C CB . LEU A 1 46 ? 38.951 22.069 25.535 1.00 14.88 ? 46 LEU A CB 1 ATOM 365 C CG . LEU A 1 46 ? 40.002 21.017 25.834 1.00 19.74 ? 46 LEU A CG 1 ATOM 366 C CD1 . LEU A 1 46 ? 39.696 19.760 25.055 1.00 17.05 ? 46 LEU A CD1 1 ATOM 367 C CD2 . LEU A 1 46 ? 41.380 21.530 25.450 1.00 17.49 ? 46 LEU A CD2 1 ATOM 368 N N . ASP A 1 47 ? 37.274 21.999 28.222 1.00 20.03 ? 47 ASP A N 1 ATOM 369 C CA . ASP A 1 47 ? 37.196 21.612 29.630 1.00 28.68 ? 47 ASP A CA 1 ATOM 370 C C . ASP A 1 47 ? 35.970 20.814 29.953 1.00 18.02 ? 47 ASP A C 1 ATOM 371 O O . ASP A 1 47 ? 36.042 19.822 30.673 1.00 21.32 ? 47 ASP A O 1 ATOM 372 C CB . ASP A 1 47 ? 37.375 22.764 30.606 1.00 23.55 ? 47 ASP A CB 1 ATOM 373 C CG . ASP A 1 47 ? 38.710 23.432 30.488 1.00 37.60 ? 47 ASP A CG 1 ATOM 374 O OD1 . ASP A 1 47 ? 39.723 22.929 30.024 1.00 31.92 ? 47 ASP A OD1 1 ATOM 375 O OD2 . ASP A 1 47 ? 38.648 24.640 30.922 1.00 30.28 ? 47 ASP A OD2 1 ATOM 376 N N . LYS A 1 48 ? 34.855 21.251 29.364 1.00 20.23 ? 48 LYS A N 1 ATOM 377 C CA . LYS A 1 48 ? 33.566 20.583 29.478 1.00 19.43 ? 48 LYS A CA 1 ATOM 378 C C . LYS A 1 48 ? 33.649 19.119 28.893 1.00 22.33 ? 48 LYS A C 1 ATOM 379 O O . LYS A 1 48 ? 33.130 18.124 29.421 1.00 27.82 ? 48 LYS A O 1 ATOM 380 C CB . LYS A 1 48 ? 32.608 21.481 28.699 1.00 16.42 ? 48 LYS A CB 1 ATOM 381 C CG . LYS A 1 48 ? 31.223 20.945 28.470 1.00 18.56 ? 48 LYS A CG 1 ATOM 382 C CD . LYS A 1 48 ? 30.186 22.057 28.388 1.00 28.71 ? 48 LYS A CD 1 ATOM 383 C CE . LYS A 1 48 ? 29.959 22.620 26.993 1.00 30.55 ? 48 LYS A CE 1 ATOM 384 N NZ . LYS A 1 48 ? 29.794 21.605 25.937 1.00 19.85 ? 48 LYS A NZ 1 ATOM 385 N N . ALA A 1 49 ? 34.362 18.986 27.789 1.00 21.24 ? 49 ALA A N 1 ATOM 386 C CA . ALA A 1 49 ? 34.529 17.722 27.121 1.00 14.04 ? 49 ALA A CA 1 ATOM 387 C C . ALA A 1 49 ? 35.418 16.794 27.914 1.00 18.33 ? 49 ALA A C 1 ATOM 388 O O . ALA A 1 49 ? 35.162 15.601 28.003 1.00 18.22 ? 49 ALA A O 1 ATOM 389 C CB . ALA A 1 49 ? 35.222 17.978 25.797 1.00 17.14 ? 49 ALA A CB 1 ATOM 390 N N . ILE A 1 50 ? 36.496 17.358 28.442 1.00 22.98 ? 50 ILE A N 1 ATOM 391 C CA . ILE A 1 50 ? 37.493 16.593 29.159 1.00 22.26 ? 50 ILE A CA 1 ATOM 392 C C . ILE A 1 50 ? 37.114 16.391 30.625 1.00 26.06 ? 50 ILE A C 1 ATOM 393 O O . ILE A 1 50 ? 37.493 15.409 31.275 1.00 27.39 ? 50 ILE A O 1 ATOM 394 C CB . ILE A 1 50 ? 38.879 17.301 29.035 1.00 19.97 ? 50 ILE A CB 1 ATOM 395 C CG1 . ILE A 1 50 ? 39.283 17.340 27.568 1.00 27.44 ? 50 ILE A CG1 1 ATOM 396 C CG2 . ILE A 1 50 ? 39.933 16.480 29.756 1.00 23.37 ? 50 ILE A CG2 1 ATOM 397 C CD1 . ILE A 1 50 ? 39.192 15.925 27.002 1.00 22.09 ? 50 ILE A CD1 1 ATOM 398 N N . GLY A 1 51 ? 36.402 17.356 31.166 1.00 27.06 ? 51 GLY A N 1 ATOM 399 C CA . GLY A 1 51 ? 36.049 17.265 32.565 1.00 24.07 ? 51 GLY A CA 1 ATOM 400 C C . GLY A 1 51 ? 37.134 17.837 33.490 1.00 29.95 ? 51 GLY A C 1 ATOM 401 O O . GLY A 1 51 ? 37.284 17.392 34.621 1.00 29.03 ? 51 GLY A O 1 ATOM 402 N N . ARG A 1 52 ? 37.893 18.830 33.035 1.00 35.71 ? 52 ARG A N 1 ATOM 403 C CA . ARG A 1 52 ? 38.930 19.423 33.862 1.00 19.17 ? 52 ARG A CA 1 ATOM 404 C C . ARG A 1 52 ? 39.434 20.691 33.242 1.00 20.10 ? 52 ARG A C 1 ATOM 405 O O . ARG A 1 52 ? 39.171 20.985 32.071 1.00 24.52 ? 52 ARG A O 1 ATOM 406 C CB . ARG A 1 52 ? 40.091 18.478 34.147 1.00 26.67 ? 52 ARG A CB 1 ATOM 407 C CG . ARG A 1 52 ? 41.114 18.331 33.018 1.00 33.51 ? 52 ARG A CG 1 ATOM 408 C CD . ARG A 1 52 ? 42.115 17.211 33.280 1.00 23.92 ? 52 ARG A CD 1 ATOM 409 N NE . ARG A 1 52 ? 43.037 16.975 32.164 1.00 24.23 ? 52 ARG A NE 1 ATOM 410 C CZ . ARG A 1 52 ? 43.911 17.868 31.714 1.00 38.82 ? 52 ARG A CZ 1 ATOM 411 N NH1 . ARG A 1 52 ? 44.009 19.073 32.246 1.00 36.85 ? 52 ARG A NH1 1 ATOM 412 N NH2 . ARG A 1 52 ? 44.715 17.550 30.708 1.00 28.35 ? 52 ARG A NH2 1 ATOM 413 N N . ASN A 1 53 ? 40.124 21.465 34.044 1.00 27.70 ? 53 ASN A N 1 ATOM 414 C CA . ASN A 1 53 ? 40.682 22.702 33.558 1.00 24.69 ? 53 ASN A CA 1 ATOM 415 C C . ASN A 1 53 ? 41.878 22.329 32.730 1.00 32.05 ? 53 ASN A C 1 ATOM 416 O O . ASN A 1 53 ? 42.890 21.905 33.273 1.00 34.54 ? 53 ASN A O 1 ATOM 417 C CB . ASN A 1 53 ? 41.088 23.654 34.694 1.00 32.55 ? 53 ASN A CB 1 ATOM 418 C CG . ASN A 1 53 ? 40.241 24.902 34.662 1.00 60.68 ? 53 ASN A CG 1 ATOM 419 O OD1 . ASN A 1 53 ? 39.005 24.837 34.820 1.00 91.86 ? 53 ASN A OD1 1 ATOM 420 N ND2 . ASN A 1 53 ? 40.891 26.035 34.390 1.00 58.49 ? 53 ASN A ND2 1 ATOM 421 N N . THR A 1 54 ? 41.737 22.402 31.413 1.00 26.64 ? 54 THR A N 1 ATOM 422 C CA . THR A 1 54 ? 42.824 21.984 30.572 1.00 29.23 ? 54 THR A CA 1 ATOM 423 C C . THR A 1 54 ? 43.820 23.032 30.228 1.00 32.47 ? 54 THR A C 1 ATOM 424 O O . THR A 1 54 ? 44.979 22.707 29.996 1.00 48.79 ? 54 THR A O 1 ATOM 425 C CB . THR A 1 54 ? 42.357 21.350 29.276 1.00 18.42 ? 54 THR A CB 1 ATOM 426 O OG1 . THR A 1 54 ? 41.593 22.282 28.535 1.00 32.08 ? 54 THR A OG1 1 ATOM 427 C CG2 . THR A 1 54 ? 41.591 20.090 29.610 1.00 17.98 ? 54 THR A CG2 1 ATOM 428 N N . ASN A 1 55 ? 43.385 24.257 30.085 1.00 32.44 ? 55 ASN A N 1 ATOM 429 C CA . ASN A 1 55 ? 44.384 25.188 29.667 1.00 57.95 ? 55 ASN A CA 1 ATOM 430 C C . ASN A 1 55 ? 44.790 24.898 28.201 1.00 100.00 ? 55 ASN A C 1 ATOM 431 O O . ASN A 1 55 ? 45.883 25.232 27.724 1.00 55.25 ? 55 ASN A O 1 ATOM 432 C CB . ASN A 1 55 ? 45.522 25.261 30.722 1.00 42.19 ? 55 ASN A CB 1 ATOM 433 C CG . ASN A 1 55 ? 46.955 25.509 30.281 1.00 100.00 ? 55 ASN A CG 1 ATOM 434 O OD1 . ASN A 1 55 ? 47.339 26.686 30.109 1.00 100.00 ? 55 ASN A OD1 1 ATOM 435 N ND2 . ASN A 1 55 ? 47.771 24.423 30.210 1.00 50.77 ? 55 ASN A ND2 1 ATOM 436 N N . GLY A 1 56 ? 43.867 24.248 27.467 1.00 36.39 ? 56 GLY A N 1 ATOM 437 C CA . GLY A 1 56 ? 43.999 23.967 26.025 1.00 29.86 ? 56 GLY A CA 1 ATOM 438 C C . GLY A 1 56 ? 44.959 22.879 25.540 1.00 19.23 ? 56 GLY A C 1 ATOM 439 O O . GLY A 1 56 ? 45.233 22.790 24.348 1.00 27.88 ? 56 GLY A O 1 ATOM 440 N N . VAL A 1 57 ? 45.445 22.057 26.454 1.00 20.12 ? 57 VAL A N 1 ATOM 441 C CA . VAL A 1 57 ? 46.337 20.979 26.141 1.00 20.31 ? 57 VAL A CA 1 ATOM 442 C C . VAL A 1 57 ? 45.787 19.700 26.764 1.00 34.69 ? 57 VAL A C 1 ATOM 443 O O . VAL A 1 57 ? 45.376 19.697 27.914 1.00 28.80 ? 57 VAL A O 1 ATOM 444 C CB . VAL A 1 57 ? 47.733 21.308 26.690 1.00 20.12 ? 57 VAL A CB 1 ATOM 445 C CG1 . VAL A 1 57 ? 48.737 20.212 26.343 1.00 23.37 ? 57 VAL A CG1 1 ATOM 446 C CG2 . VAL A 1 57 ? 48.193 22.581 26.007 1.00 43.38 ? 57 VAL A CG2 1 ATOM 447 N N . ILE A 1 58 ? 45.739 18.604 26.024 1.00 25.90 ? 58 ILE A N 1 ATOM 448 C CA . ILE A 1 58 ? 45.242 17.367 26.616 1.00 15.95 ? 58 ILE A CA 1 ATOM 449 C C . ILE A 1 58 ? 46.308 16.340 26.492 1.00 14.97 ? 58 ILE A C 1 ATOM 450 O O . ILE A 1 58 ? 47.360 16.603 25.882 1.00 20.80 ? 58 ILE A O 1 ATOM 451 C CB . ILE A 1 58 ? 43.939 16.881 26.007 1.00 22.84 ? 58 ILE A CB 1 ATOM 452 C CG1 . ILE A 1 58 ? 44.169 16.579 24.525 1.00 20.62 ? 58 ILE A CG1 1 ATOM 453 C CG2 . ILE A 1 58 ? 42.851 17.954 26.172 1.00 18.75 ? 58 ILE A CG2 1 ATOM 454 C CD1 . ILE A 1 58 ? 43.006 15.823 23.893 1.00 17.96 ? 58 ILE A CD1 1 ATOM 455 N N . THR A 1 59 ? 46.068 15.184 27.089 1.00 19.85 ? 59 THR A N 1 ATOM 456 C CA . THR A 1 59 ? 47.017 14.109 26.979 1.00 17.43 ? 59 THR A CA 1 ATOM 457 C C . THR A 1 59 ? 46.589 13.149 25.868 1.00 25.28 ? 59 THR A C 1 ATOM 458 O O . THR A 1 59 ? 45.443 13.133 25.406 1.00 21.28 ? 59 THR A O 1 ATOM 459 C CB . THR A 1 59 ? 47.146 13.320 28.289 1.00 29.53 ? 59 THR A CB 1 ATOM 460 O OG1 . THR A 1 59 ? 46.001 12.506 28.490 1.00 24.43 ? 59 THR A OG1 1 ATOM 461 C CG2 . THR A 1 59 ? 47.321 14.290 29.432 1.00 32.09 ? 59 THR A CG2 1 ATOM 462 N N . LYS A 1 60 ? 47.521 12.304 25.490 1.00 20.01 ? 60 LYS A N 1 ATOM 463 C CA . LYS A 1 60 ? 47.286 11.325 24.465 1.00 21.32 ? 60 LYS A CA 1 ATOM 464 C C . LYS A 1 60 ? 46.142 10.458 24.857 1.00 18.13 ? 60 LYS A C 1 ATOM 465 O O . LYS A 1 60 ? 45.264 10.118 24.057 1.00 21.84 ? 60 LYS A O 1 ATOM 466 C CB . LYS A 1 60 ? 48.532 10.473 24.207 1.00 28.83 ? 60 LYS A CB 1 ATOM 467 C CG . LYS A 1 60 ? 48.503 9.664 22.908 1.00 49.45 ? 60 LYS A CG 1 ATOM 468 C CD . LYS A 1 60 ? 49.879 9.511 22.245 1.00 95.81 ? 60 LYS A CD 1 ATOM 469 C CE . LYS A 1 60 ? 49.904 8.515 21.079 1.00 100.00 ? 60 LYS A CE 1 ATOM 470 N NZ . LYS A 1 60 ? 50.413 9.067 19.800 1.00 100.00 ? 60 LYS A NZ 1 ATOM 471 N N . ASP A 1 61 ? 46.161 10.076 26.114 1.00 26.21 ? 61 ASP A N 1 ATOM 472 C CA . ASP A 1 61 ? 45.103 9.233 26.597 1.00 18.61 ? 61 ASP A CA 1 ATOM 473 C C . ASP A 1 61 ? 43.768 9.960 26.497 1.00 22.17 ? 61 ASP A C 1 ATOM 474 O O . ASP A 1 61 ? 42.738 9.345 26.179 1.00 21.06 ? 61 ASP A O 1 ATOM 475 C CB . ASP A 1 61 ? 45.345 8.786 28.047 1.00 20.10 ? 61 ASP A CB 1 ATOM 476 C CG . ASP A 1 61 ? 46.590 7.957 28.129 1.00 70.92 ? 61 ASP A CG 1 ATOM 477 O OD1 . ASP A 1 61 ? 47.002 7.267 27.203 1.00 64.89 ? 61 ASP A OD1 1 ATOM 478 O OD2 . ASP A 1 61 ? 47.212 8.103 29.277 1.00 100.00 ? 61 ASP A OD2 1 ATOM 479 N N . GLU A 1 62 ? 43.794 11.277 26.775 1.00 21.30 ? 62 GLU A N 1 ATOM 480 C CA . GLU A 1 62 ? 42.578 12.084 26.699 1.00 20.27 ? 62 GLU A CA 1 ATOM 481 C C . GLU A 1 62 ? 42.033 12.152 25.287 1.00 22.32 ? 62 GLU A C 1 ATOM 482 O O . GLU A 1 62 ? 40.832 11.966 25.079 1.00 19.99 ? 62 GLU A O 1 ATOM 483 C CB . GLU A 1 62 ? 42.772 13.469 27.293 1.00 14.12 ? 62 GLU A CB 1 ATOM 484 C CG . GLU A 1 62 ? 42.794 13.348 28.819 1.00 21.68 ? 62 GLU A CG 1 ATOM 485 C CD . GLU A 1 62 ? 43.243 14.610 29.470 1.00 18.39 ? 62 GLU A CD 1 ATOM 486 O OE1 . GLU A 1 62 ? 43.795 15.500 28.853 1.00 32.73 ? 62 GLU A OE1 1 ATOM 487 O OE2 . GLU A 1 62 ? 42.862 14.691 30.715 1.00 32.39 ? 62 GLU A OE2 1 ATOM 488 N N . ALA A 1 63 ? 42.966 12.375 24.337 1.00 15.14 ? 63 ALA A N 1 ATOM 489 C CA . ALA A 1 63 ? 42.646 12.439 22.910 1.00 22.83 ? 63 ALA A CA 1 ATOM 490 C C . ALA A 1 63 ? 41.999 11.146 22.404 1.00 20.24 ? 63 ALA A C 1 ATOM 491 O O . ALA A 1 63 ? 41.083 11.160 21.581 1.00 18.73 ? 63 ALA A O 1 ATOM 492 C CB . ALA A 1 63 ? 43.880 12.777 22.092 1.00 17.42 ? 63 ALA A CB 1 ATOM 493 N N . GLU A 1 64 ? 42.502 10.027 22.901 1.00 23.64 ? 64 GLU A N 1 ATOM 494 C CA . GLU A 1 64 ? 42.029 8.726 22.531 1.00 14.15 ? 64 GLU A CA 1 ATOM 495 C C . GLU A 1 64 ? 40.683 8.419 23.068 1.00 19.29 ? 64 GLU A C 1 ATOM 496 O O . GLU A 1 64 ? 39.885 7.783 22.389 1.00 13.48 ? 64 GLU A O 1 ATOM 497 C CB . GLU A 1 64 ? 43.034 7.629 22.839 1.00 21.98 ? 64 GLU A CB 1 ATOM 498 C CG . GLU A 1 64 ? 44.078 7.595 21.722 1.00 40.91 ? 64 GLU A CG 1 ATOM 499 C CD . GLU A 1 64 ? 45.210 6.742 22.119 1.00 63.87 ? 64 GLU A CD 1 ATOM 500 O OE1 . GLU A 1 64 ? 45.290 6.263 23.235 1.00 54.14 ? 64 GLU A OE1 1 ATOM 501 O OE2 . GLU A 1 64 ? 46.061 6.571 21.150 1.00 45.87 ? 64 GLU A OE2 1 ATOM 502 N N . LYS A 1 65 ? 40.384 8.956 24.235 1.00 15.30 ? 65 LYS A N 1 ATOM 503 C CA . LYS A 1 65 ? 39.040 8.747 24.793 1.00 15.53 ? 65 LYS A CA 1 ATOM 504 C C . LYS A 1 65 ? 38.012 9.544 24.003 1.00 13.64 ? 65 LYS A C 1 ATOM 505 O O . LYS A 1 65 ? 36.921 9.053 23.704 1.00 20.24 ? 65 LYS A O 1 ATOM 506 C CB . LYS A 1 65 ? 38.935 9.151 26.263 1.00 19.11 ? 65 LYS A CB 1 ATOM 507 C CG . LYS A 1 65 ? 37.648 8.649 26.930 1.00 60.26 ? 65 LYS A CG 1 ATOM 508 C CD . LYS A 1 65 ? 37.383 9.291 28.297 1.00 100.00 ? 65 LYS A CD 1 ATOM 509 C CE . LYS A 1 65 ? 36.586 8.415 29.264 1.00 100.00 ? 65 LYS A CE 1 ATOM 510 N NZ . LYS A 1 65 ? 36.534 8.963 30.629 1.00 72.33 ? 65 LYS A NZ 1 ATOM 511 N N . LEU A 1 66 ? 38.358 10.789 23.641 1.00 18.41 ? 66 LEU A N 1 ATOM 512 C CA . LEU A 1 66 ? 37.432 11.587 22.827 1.00 11.06 ? 66 LEU A CA 1 ATOM 513 C C . LEU A 1 66 ? 37.199 10.869 21.474 1.00 14.19 ? 66 LEU A C 1 ATOM 514 O O . LEU A 1 66 ? 36.099 10.782 20.987 1.00 15.58 ? 66 LEU A O 1 ATOM 515 C CB . LEU A 1 66 ? 38.029 12.961 22.490 1.00 16.68 ? 66 LEU A CB 1 ATOM 516 C CG . LEU A 1 66 ? 38.069 13.923 23.658 1.00 24.53 ? 66 LEU A CG 1 ATOM 517 C CD1 . LEU A 1 66 ? 38.615 15.264 23.202 1.00 23.88 ? 66 LEU A CD1 1 ATOM 518 C CD2 . LEU A 1 66 ? 36.658 14.088 24.179 1.00 25.69 ? 66 LEU A CD2 1 ATOM 519 N N . PHE A 1 67 ? 38.261 10.358 20.886 1.00 15.77 ? 67 PHE A N 1 ATOM 520 C CA . PHE A 1 67 ? 38.214 9.651 19.621 1.00 18.32 ? 67 PHE A CA 1 ATOM 521 C C . PHE A 1 67 ? 37.293 8.409 19.680 1.00 18.69 ? 67 PHE A C 1 ATOM 522 O O . PHE A 1 67 ? 36.439 8.176 18.790 1.00 14.87 ? 67 PHE A O 1 ATOM 523 C CB . PHE A 1 67 ? 39.659 9.330 19.199 1.00 15.40 ? 67 PHE A CB 1 ATOM 524 C CG . PHE A 1 67 ? 39.837 8.612 17.876 1.00 20.91 ? 67 PHE A CG 1 ATOM 525 C CD1 . PHE A 1 67 ? 39.134 9.016 16.737 1.00 22.12 ? 67 PHE A CD1 1 ATOM 526 C CD2 . PHE A 1 67 ? 40.741 7.551 17.772 1.00 17.73 ? 67 PHE A CD2 1 ATOM 527 C CE1 . PHE A 1 67 ? 39.336 8.395 15.503 1.00 21.66 ? 67 PHE A CE1 1 ATOM 528 C CE2 . PHE A 1 67 ? 40.994 6.929 16.552 1.00 18.24 ? 67 PHE A CE2 1 ATOM 529 C CZ . PHE A 1 67 ? 40.264 7.351 15.438 1.00 24.39 ? 67 PHE A CZ 1 ATOM 530 N N . ASN A 1 68 ? 37.422 7.626 20.754 1.00 17.86 ? 68 ASN A N 1 ATOM 531 C CA . ASN A 1 68 ? 36.551 6.471 20.965 1.00 12.23 ? 68 ASN A CA 1 ATOM 532 C C . ASN A 1 68 ? 35.082 6.890 20.988 1.00 11.91 ? 68 ASN A C 1 ATOM 533 O O . ASN A 1 68 ? 34.171 6.298 20.379 1.00 17.51 ? 68 ASN A O 1 ATOM 534 C CB . ASN A 1 68 ? 36.857 5.775 22.319 1.00 20.62 ? 68 ASN A CB 1 ATOM 535 C CG . ASN A 1 68 ? 38.005 4.801 22.266 1.00 36.89 ? 68 ASN A CG 1 ATOM 536 O OD1 . ASN A 1 68 ? 38.126 4.061 21.296 1.00 44.68 ? 68 ASN A OD1 1 ATOM 537 N ND2 . ASN A 1 68 ? 38.813 4.759 23.330 1.00 42.18 ? 68 ASN A ND2 1 ATOM 538 N N . GLN A 1 69 ? 34.844 7.947 21.706 1.00 14.08 ? 69 GLN A N 1 ATOM 539 C CA . GLN A 1 69 ? 33.497 8.411 21.776 1.00 11.20 ? 69 GLN A CA 1 ATOM 540 C C . GLN A 1 69 ? 32.943 8.872 20.431 1.00 14.23 ? 69 GLN A C 1 ATOM 541 O O . GLN A 1 69 ? 31.783 8.613 20.072 1.00 19.39 ? 69 GLN A O 1 ATOM 542 C CB . GLN A 1 69 ? 33.385 9.573 22.795 1.00 14.63 ? 69 GLN A CB 1 ATOM 543 C CG . GLN A 1 69 ? 33.695 9.142 24.225 1.00 19.86 ? 69 GLN A CG 1 ATOM 544 C CD . GLN A 1 69 ? 33.854 10.292 25.238 1.00 32.56 ? 69 GLN A CD 1 ATOM 545 O OE1 . GLN A 1 69 ? 33.944 10.042 26.425 1.00 26.81 ? 69 GLN A OE1 1 ATOM 546 N NE2 . GLN A 1 69 ? 33.871 11.549 24.804 1.00 19.77 ? 69 GLN A NE2 1 ATOM 547 N N . ASP A 1 70 ? 33.753 9.613 19.685 1.00 16.66 ? 70 ASP A N 1 ATOM 548 C CA . ASP A 1 70 ? 33.333 10.165 18.398 1.00 12.89 ? 70 ASP A CA 1 ATOM 549 C C . ASP A 1 70 ? 33.050 9.074 17.361 1.00 11.42 ? 70 ASP A C 1 ATOM 550 O O . ASP A 1 70 ? 32.125 9.205 16.565 1.00 17.33 ? 70 ASP A O 1 ATOM 551 C CB . ASP A 1 70 ? 34.428 11.105 17.865 1.00 13.34 ? 70 ASP A CB 1 ATOM 552 C CG . ASP A 1 70 ? 34.463 12.403 18.589 1.00 23.19 ? 70 ASP A CG 1 ATOM 553 O OD1 . ASP A 1 70 ? 33.542 12.732 19.289 1.00 19.48 ? 70 ASP A OD1 1 ATOM 554 O OD2 . ASP A 1 70 ? 35.595 13.082 18.423 1.00 20.40 ? 70 ASP A OD2 1 ATOM 555 N N . VAL A 1 71 ? 33.878 8.004 17.368 1.00 11.76 ? 71 VAL A N 1 ATOM 556 C CA . VAL A 1 71 ? 33.665 6.894 16.458 1.00 18.42 ? 71 VAL A CA 1 ATOM 557 C C . VAL A 1 71 ? 32.335 6.242 16.828 1.00 17.07 ? 71 VAL A C 1 ATOM 558 O O . VAL A 1 71 ? 31.391 6.004 15.999 1.00 19.10 ? 71 VAL A O 1 ATOM 559 C CB . VAL A 1 71 ? 34.844 5.894 16.474 1.00 22.49 ? 71 VAL A CB 1 ATOM 560 C CG1 . VAL A 1 71 ? 34.519 4.644 15.633 1.00 19.58 ? 71 VAL A CG1 1 ATOM 561 C CG2 . VAL A 1 71 ? 36.091 6.565 15.922 1.00 14.15 ? 71 VAL A CG2 1 ATOM 562 N N . ASP A 1 72 ? 32.237 5.986 18.119 1.00 15.80 ? 72 ASP A N 1 ATOM 563 C CA . ASP A 1 72 ? 30.999 5.399 18.597 1.00 18.96 ? 72 ASP A CA 1 ATOM 564 C C . ASP A 1 72 ? 29.814 6.266 18.217 1.00 21.02 ? 72 ASP A C 1 ATOM 565 O O . ASP A 1 72 ? 28.762 5.810 17.805 1.00 19.65 ? 72 ASP A O 1 ATOM 566 C CB . ASP A 1 72 ? 31.030 5.155 20.119 1.00 16.00 ? 72 ASP A CB 1 ATOM 567 C CG . ASP A 1 72 ? 30.010 4.121 20.518 1.00 21.21 ? 72 ASP A CG 1 ATOM 568 O OD1 . ASP A 1 72 ? 29.805 3.105 19.906 1.00 65.54 ? 72 ASP A OD1 1 ATOM 569 O OD2 . ASP A 1 72 ? 29.324 4.450 21.532 1.00 32.90 ? 72 ASP A OD2 1 ATOM 570 N N . ALA A 1 73 ? 29.938 7.551 18.388 1.00 15.84 ? 73 ALA A N 1 ATOM 571 C CA . ALA A 1 73 ? 28.801 8.381 18.065 1.00 14.42 ? 73 ALA A CA 1 ATOM 572 C C . ALA A 1 73 ? 28.491 8.339 16.587 1.00 32.93 ? 73 ALA A C 1 ATOM 573 O O . ALA A 1 73 ? 27.326 8.416 16.186 1.00 18.53 ? 73 ALA A O 1 ATOM 574 C CB . ALA A 1 73 ? 29.013 9.832 18.502 1.00 13.21 ? 73 ALA A CB 1 ATOM 575 N N . ALA A 1 74 ? 29.542 8.278 15.760 1.00 27.28 ? 74 ALA A N 1 ATOM 576 C CA . ALA A 1 74 ? 29.377 8.236 14.302 1.00 24.48 ? 74 ALA A CA 1 ATOM 577 C C . ALA A 1 74 ? 28.561 7.002 13.886 1.00 23.23 ? 74 ALA A C 1 ATOM 578 O O . ALA A 1 74 ? 27.588 7.078 13.128 1.00 22.86 ? 74 ALA A O 1 ATOM 579 C CB . ALA A 1 74 ? 30.743 8.255 13.602 1.00 16.97 ? 74 ALA A CB 1 ATOM 580 N N . VAL A 1 75 ? 28.960 5.854 14.410 1.00 13.86 ? 75 VAL A N 1 ATOM 581 C CA . VAL A 1 75 ? 28.216 4.644 14.103 1.00 18.21 ? 75 VAL A CA 1 ATOM 582 C C . VAL A 1 75 ? 26.776 4.734 14.531 1.00 28.80 ? 75 VAL A C 1 ATOM 583 O O . VAL A 1 75 ? 25.874 4.418 13.770 1.00 29.30 ? 75 VAL A O 1 ATOM 584 C CB . VAL A 1 75 ? 28.821 3.416 14.739 1.00 29.58 ? 75 VAL A CB 1 ATOM 585 C CG1 . VAL A 1 75 ? 28.007 2.170 14.329 1.00 24.32 ? 75 VAL A CG1 1 ATOM 586 C CG2 . VAL A 1 75 ? 30.271 3.308 14.284 1.00 30.90 ? 75 VAL A CG2 1 ATOM 587 N N . ARG A 1 76 ? 26.542 5.148 15.758 1.00 19.82 ? 76 ARG A N 1 ATOM 588 C CA . ARG A 1 76 ? 25.178 5.174 16.179 1.00 25.10 ? 76 ARG A CA 1 ATOM 589 C C . ARG A 1 76 ? 24.378 6.229 15.431 1.00 26.13 ? 76 ARG A C 1 ATOM 590 O O . ARG A 1 76 ? 23.236 6.061 15.070 1.00 30.90 ? 76 ARG A O 1 ATOM 591 C CB . ARG A 1 76 ? 25.016 4.989 17.671 1.00 30.61 ? 76 ARG A CB 1 ATOM 592 C CG . ARG A 1 76 ? 25.784 3.741 18.151 1.00 56.35 ? 76 ARG A CG 1 ATOM 593 C CD . ARG A 1 76 ? 25.550 3.343 19.614 1.00 45.85 ? 76 ARG A CD 1 ATOM 594 N NE . ARG A 1 76 ? 26.439 4.010 20.580 1.00 79.60 ? 76 ARG A NE 1 ATOM 595 C CZ . ARG A 1 76 ? 26.526 5.351 20.727 1.00 100.00 ? 76 ARG A CZ 1 ATOM 596 N NH1 . ARG A 1 76 ? 25.793 6.207 20.029 1.00 100.00 ? 76 ARG A NH1 1 ATOM 597 N NH2 . ARG A 1 76 ? 27.372 5.883 21.594 1.00 61.76 ? 76 ARG A NH2 1 ATOM 598 N N . GLY A 1 77 ? 25.028 7.290 15.054 1.00 15.22 ? 77 GLY A N 1 ATOM 599 C CA . GLY A 1 77 ? 24.334 8.273 14.242 1.00 24.57 ? 77 GLY A CA 1 ATOM 600 C C . GLY A 1 77 ? 23.860 7.658 12.919 1.00 42.77 ? 77 GLY A C 1 ATOM 601 O O . GLY A 1 77 ? 22.794 7.955 12.408 1.00 44.07 ? 77 GLY A O 1 ATOM 602 N N . ILE A 1 78 ? 24.672 6.796 12.341 1.00 27.45 ? 78 ILE A N 1 ATOM 603 C CA . ILE A 1 78 ? 24.328 6.138 11.085 1.00 21.55 ? 78 ILE A CA 1 ATOM 604 C C . ILE A 1 78 ? 23.138 5.211 11.289 1.00 25.30 ? 78 ILE A C 1 ATOM 605 O O . ILE A 1 78 ? 22.189 5.202 10.512 1.00 22.96 ? 78 ILE A O 1 ATOM 606 C CB . ILE A 1 78 ? 25.492 5.304 10.480 1.00 14.36 ? 78 ILE A CB 1 ATOM 607 C CG1 . ILE A 1 78 ? 26.440 6.203 9.680 1.00 15.49 ? 78 ILE A CG1 1 ATOM 608 C CG2 . ILE A 1 78 ? 24.973 4.187 9.565 1.00 9.32 ? 78 ILE A CG2 1 ATOM 609 C CD1 . ILE A 1 78 ? 27.863 5.645 9.662 1.00 13.89 ? 78 ILE A CD1 1 ATOM 610 N N . LEU A 1 79 ? 23.237 4.375 12.322 1.00 24.73 ? 79 LEU A N 1 ATOM 611 C CA . LEU A 1 79 ? 22.218 3.350 12.619 1.00 34.02 ? 79 LEU A CA 1 ATOM 612 C C . LEU A 1 79 ? 20.870 3.910 13.000 1.00 47.17 ? 79 LEU A C 1 ATOM 613 O O . LEU A 1 79 ? 19.884 3.182 13.027 1.00 49.95 ? 79 LEU A O 1 ATOM 614 C CB . LEU A 1 79 ? 22.698 2.286 13.628 1.00 23.14 ? 79 LEU A CB 1 ATOM 615 C CG . LEU A 1 79 ? 23.946 1.565 13.130 1.00 24.65 ? 79 LEU A CG 1 ATOM 616 C CD1 . LEU A 1 79 ? 24.409 0.537 14.150 1.00 31.06 ? 79 LEU A CD1 1 ATOM 617 C CD2 . LEU A 1 79 ? 23.631 0.848 11.838 1.00 27.56 ? 79 LEU A CD2 1 ATOM 618 N N . ARG A 1 80 ? 20.864 5.211 13.291 1.00 30.22 ? 80 ARG A N 1 ATOM 619 C CA . ARG A 1 80 ? 19.673 5.953 13.667 1.00 48.77 ? 80 ARG A CA 1 ATOM 620 C C . ARG A 1 80 ? 19.170 6.881 12.549 1.00 40.37 ? 80 ARG A C 1 ATOM 621 O O . ARG A 1 80 ? 18.132 7.518 12.658 1.00 57.27 ? 80 ARG A O 1 ATOM 622 C CB . ARG A 1 80 ? 19.871 6.697 15.000 1.00 63.77 ? 80 ARG A CB 1 ATOM 623 C CG . ARG A 1 80 ? 19.338 5.873 16.183 1.00 86.60 ? 80 ARG A CG 1 ATOM 624 C CD . ARG A 1 80 ? 20.331 5.576 17.322 1.00 100.00 ? 80 ARG A CD 1 ATOM 625 N NE . ARG A 1 80 ? 21.241 4.429 17.096 1.00 100.00 ? 80 ARG A NE 1 ATOM 626 C CZ . ARG A 1 80 ? 21.688 3.552 18.034 1.00 100.00 ? 80 ARG A CZ 1 ATOM 627 N NH1 . ARG A 1 80 ? 21.350 3.614 19.337 1.00 100.00 ? 80 ARG A NH1 1 ATOM 628 N NH2 . ARG A 1 80 ? 22.551 2.600 17.647 1.00 100.00 ? 80 ARG A NH2 1 ATOM 629 N N . ASN A 1 81 ? 19.917 6.993 11.465 1.00 31.61 ? 81 ASN A N 1 ATOM 630 C CA . ASN A 1 81 ? 19.470 7.831 10.406 1.00 18.98 ? 81 ASN A CA 1 ATOM 631 C C . ASN A 1 81 ? 18.693 6.959 9.412 1.00 45.27 ? 81 ASN A C 1 ATOM 632 O O . ASN A 1 81 ? 19.075 5.840 9.068 1.00 31.17 ? 81 ASN A O 1 ATOM 633 C CB . ASN A 1 81 ? 20.614 8.663 9.824 1.00 23.91 ? 81 ASN A CB 1 ATOM 634 C CG . ASN A 1 81 ? 20.118 9.557 8.729 1.00 25.42 ? 81 ASN A CG 1 ATOM 635 O OD1 . ASN A 1 81 ? 19.616 9.070 7.720 1.00 42.31 ? 81 ASN A OD1 1 ATOM 636 N ND2 . ASN A 1 81 ? 20.280 10.856 8.904 1.00 40.33 ? 81 ASN A ND2 1 ATOM 637 N N . ALA A 1 82 ? 17.538 7.423 9.001 1.00 40.13 ? 82 ALA A N 1 ATOM 638 C CA . ALA A 1 82 ? 16.695 6.630 8.116 1.00 38.38 ? 82 ALA A CA 1 ATOM 639 C C . ALA A 1 82 ? 17.230 6.507 6.701 1.00 27.56 ? 82 ALA A C 1 ATOM 640 O O . ALA A 1 82 ? 17.003 5.522 6.006 1.00 37.98 ? 82 ALA A O 1 ATOM 641 C CB . ALA A 1 82 ? 15.280 7.189 8.122 1.00 45.84 ? 82 ALA A CB 1 ATOM 642 N N . LYS A 1 83 ? 17.921 7.536 6.239 1.00 24.95 ? 83 LYS A N 1 ATOM 643 C CA . LYS A 1 83 ? 18.447 7.415 4.924 1.00 32.29 ? 83 LYS A CA 1 ATOM 644 C C . LYS A 1 83 ? 19.714 6.588 4.974 1.00 42.47 ? 83 LYS A C 1 ATOM 645 O O . LYS A 1 83 ? 19.984 5.804 4.087 1.00 37.18 ? 83 LYS A O 1 ATOM 646 C CB . LYS A 1 83 ? 18.716 8.762 4.271 1.00 65.45 ? 83 LYS A CB 1 ATOM 647 C CG . LYS A 1 83 ? 17.516 9.698 4.282 1.00 51.59 ? 83 LYS A CG 1 ATOM 648 C CD . LYS A 1 83 ? 17.809 11.043 4.948 1.00 70.84 ? 83 LYS A CD 1 ATOM 649 C CE . LYS A 1 83 ? 18.006 10.968 6.468 1.00 100.00 ? 83 LYS A CE 1 ATOM 650 N NZ . LYS A 1 83 ? 18.840 12.051 7.045 1.00 100.00 ? 83 LYS A NZ 1 ATOM 651 N N . LEU A 1 84 ? 20.473 6.751 6.049 1.00 31.02 ? 84 LEU A N 1 ATOM 652 C CA . LEU A 1 84 ? 21.755 6.093 6.175 1.00 30.81 ? 84 LEU A CA 1 ATOM 653 C C . LEU A 1 84 ? 21.763 4.608 6.513 1.00 22.80 ? 84 LEU A C 1 ATOM 654 O O . LEU A 1 84 ? 22.583 3.870 5.992 1.00 25.40 ? 84 LEU A O 1 ATOM 655 C CB . LEU A 1 84 ? 22.719 6.873 7.112 1.00 23.68 ? 84 LEU A CB 1 ATOM 656 C CG . LEU A 1 84 ? 22.967 8.298 6.675 1.00 24.09 ? 84 LEU A CG 1 ATOM 657 C CD1 . LEU A 1 84 ? 23.932 8.951 7.629 1.00 27.02 ? 84 LEU A CD1 1 ATOM 658 C CD2 . LEU A 1 84 ? 23.566 8.318 5.291 1.00 21.35 ? 84 LEU A CD2 1 ATOM 659 N N . LYS A 1 85 ? 20.918 4.197 7.445 1.00 22.77 ? 85 LYS A N 1 ATOM 660 C CA . LYS A 1 85 ? 20.917 2.836 7.936 1.00 17.08 ? 85 LYS A CA 1 ATOM 661 C C . LYS A 1 85 ? 20.874 1.762 6.879 1.00 22.12 ? 85 LYS A C 1 ATOM 662 O O . LYS A 1 85 ? 21.647 0.798 6.902 1.00 23.85 ? 85 LYS A O 1 ATOM 663 C CB . LYS A 1 85 ? 19.843 2.639 8.998 1.00 23.45 ? 85 LYS A CB 1 ATOM 664 C CG . LYS A 1 85 ? 20.150 1.463 9.898 1.00 24.01 ? 85 LYS A CG 1 ATOM 665 C CD . LYS A 1 85 ? 18.971 0.957 10.707 1.00 30.95 ? 85 LYS A CD 1 ATOM 666 C CE . LYS A 1 85 ? 18.898 -0.563 10.689 1.00 35.04 ? 85 LYS A CE 1 ATOM 667 N NZ . LYS A 1 85 ? 20.227 -1.190 10.778 1.00 47.91 ? 85 LYS A NZ 1 ATOM 668 N N . PRO A 1 86 ? 19.922 1.908 5.970 1.00 18.37 ? 86 PRO A N 1 ATOM 669 C CA . PRO A 1 86 ? 19.739 0.926 4.930 1.00 35.65 ? 86 PRO A CA 1 ATOM 670 C C . PRO A 1 86 ? 20.962 0.836 4.036 1.00 28.12 ? 86 PRO A C 1 ATOM 671 O O . PRO A 1 86 ? 21.346 -0.220 3.587 1.00 21.26 ? 86 PRO A O 1 ATOM 672 C CB . PRO A 1 86 ? 18.492 1.345 4.137 1.00 28.76 ? 86 PRO A CB 1 ATOM 673 C CG . PRO A 1 86 ? 18.024 2.678 4.698 1.00 33.29 ? 86 PRO A CG 1 ATOM 674 C CD . PRO A 1 86 ? 18.973 3.036 5.832 1.00 22.64 ? 86 PRO A CD 1 ATOM 675 N N . VAL A 1 87 ? 21.613 1.938 3.790 1.00 20.83 ? 87 VAL A N 1 ATOM 676 C CA . VAL A 1 87 ? 22.808 1.828 2.979 1.00 16.19 ? 87 VAL A CA 1 ATOM 677 C C . VAL A 1 87 ? 23.847 1.039 3.717 1.00 13.64 ? 87 VAL A C 1 ATOM 678 O O . VAL A 1 87 ? 24.454 0.121 3.210 1.00 19.31 ? 87 VAL A O 1 ATOM 679 C CB . VAL A 1 87 ? 23.420 3.192 2.713 1.00 24.28 ? 87 VAL A CB 1 ATOM 680 C CG1 . VAL A 1 87 ? 24.602 3.085 1.735 1.00 22.52 ? 87 VAL A CG1 1 ATOM 681 C CG2 . VAL A 1 87 ? 22.323 4.145 2.263 1.00 18.71 ? 87 VAL A CG2 1 ATOM 682 N N . TYR A 1 88 ? 24.111 1.475 4.924 1.00 19.19 ? 88 TYR A N 1 ATOM 683 C CA . TYR A 1 88 ? 25.101 0.843 5.741 1.00 12.34 ? 88 TYR A CA 1 ATOM 684 C C . TYR A 1 88 ? 24.855 -0.639 5.844 1.00 22.00 ? 88 TYR A C 1 ATOM 685 O O . TYR A 1 88 ? 25.746 -1.476 5.707 1.00 16.20 ? 88 TYR A O 1 ATOM 686 C CB . TYR A 1 88 ? 24.989 1.443 7.123 1.00 20.95 ? 88 TYR A CB 1 ATOM 687 C CG . TYR A 1 88 ? 26.057 0.984 8.062 1.00 22.16 ? 88 TYR A CG 1 ATOM 688 C CD1 . TYR A 1 88 ? 27.276 1.656 8.132 1.00 15.35 ? 88 TYR A CD1 1 ATOM 689 C CD2 . TYR A 1 88 ? 25.814 -0.099 8.906 1.00 29.86 ? 88 TYR A CD2 1 ATOM 690 C CE1 . TYR A 1 88 ? 28.217 1.264 9.087 1.00 19.62 ? 88 TYR A CE1 1 ATOM 691 C CE2 . TYR A 1 88 ? 26.777 -0.540 9.809 1.00 34.93 ? 88 TYR A CE2 1 ATOM 692 C CZ . TYR A 1 88 ? 27.986 0.151 9.892 1.00 35.32 ? 88 TYR A CZ 1 ATOM 693 O OH . TYR A 1 88 ? 28.941 -0.248 10.794 1.00 32.87 ? 88 TYR A OH 1 ATOM 694 N N . ASP A 1 89 ? 23.625 -0.978 6.102 1.00 16.35 ? 89 ASP A N 1 ATOM 695 C CA . ASP A 1 89 ? 23.316 -2.400 6.224 1.00 15.15 ? 89 ASP A CA 1 ATOM 696 C C . ASP A 1 89 ? 23.619 -3.159 4.960 1.00 23.06 ? 89 ASP A C 1 ATOM 697 O O . ASP A 1 89 ? 23.854 -4.343 5.019 1.00 24.11 ? 89 ASP A O 1 ATOM 698 C CB . ASP A 1 89 ? 21.818 -2.669 6.519 1.00 15.16 ? 89 ASP A CB 1 ATOM 699 C CG . ASP A 1 89 ? 21.433 -2.358 7.928 1.00 22.61 ? 89 ASP A CG 1 ATOM 700 O OD1 . ASP A 1 89 ? 22.203 -2.357 8.841 1.00 30.18 ? 89 ASP A OD1 1 ATOM 701 O OD2 . ASP A 1 89 ? 20.198 -2.027 8.030 1.00 30.77 ? 89 ASP A OD2 1 ATOM 702 N N . SER A 1 90 ? 23.540 -2.514 3.789 1.00 24.54 ? 90 SER A N 1 ATOM 703 C CA . SER A 1 90 ? 23.765 -3.206 2.532 1.00 14.80 ? 90 SER A CA 1 ATOM 704 C C . SER A 1 90 ? 25.261 -3.401 2.169 1.00 20.94 ? 90 SER A C 1 ATOM 705 O O . SER A 1 90 ? 25.614 -4.135 1.245 1.00 17.57 ? 90 SER A O 1 ATOM 706 C CB . SER A 1 90 ? 23.051 -2.414 1.448 1.00 17.18 ? 90 SER A CB 1 ATOM 707 O OG . SER A 1 90 ? 23.863 -1.311 1.055 1.00 22.32 ? 90 SER A OG 1 ATOM 708 N N . LEU A 1 91 ? 26.169 -2.723 2.867 1.00 12.87 ? 91 LEU A N 1 ATOM 709 C CA . LEU A 1 91 ? 27.575 -2.797 2.499 1.00 10.17 ? 91 LEU A CA 1 ATOM 710 C C . LEU A 1 91 ? 28.427 -3.865 3.204 1.00 21.05 ? 91 LEU A C 1 ATOM 711 O O . LEU A 1 91 ? 28.073 -4.334 4.298 1.00 17.08 ? 91 LEU A O 1 ATOM 712 C CB . LEU A 1 91 ? 28.215 -1.410 2.782 1.00 17.55 ? 91 LEU A CB 1 ATOM 713 C CG . LEU A 1 91 ? 27.572 -0.161 2.111 1.00 28.12 ? 91 LEU A CG 1 ATOM 714 C CD1 . LEU A 1 91 ? 28.165 1.133 2.687 1.00 19.29 ? 91 LEU A CD1 1 ATOM 715 C CD2 . LEU A 1 91 ? 27.734 -0.165 0.592 1.00 19.54 ? 91 LEU A CD2 1 ATOM 716 N N . ASP A 1 92 ? 29.586 -4.184 2.591 1.00 17.28 ? 92 ASP A N 1 ATOM 717 C CA . ASP A 1 92 ? 30.586 -5.085 3.196 1.00 12.62 ? 92 ASP A CA 1 ATOM 718 C C . ASP A 1 92 ? 31.347 -4.274 4.263 1.00 15.30 ? 92 ASP A C 1 ATOM 719 O O . ASP A 1 92 ? 31.168 -3.074 4.376 1.00 14.57 ? 92 ASP A O 1 ATOM 720 C CB . ASP A 1 92 ? 31.575 -5.580 2.169 1.00 18.78 ? 92 ASP A CB 1 ATOM 721 C CG . ASP A 1 92 ? 32.225 -4.400 1.525 1.00 21.63 ? 92 ASP A CG 1 ATOM 722 O OD1 . ASP A 1 92 ? 31.485 -3.875 0.575 1.00 19.72 ? 92 ASP A OD1 1 ATOM 723 O OD2 . ASP A 1 92 ? 33.298 -3.953 1.903 1.00 24.29 ? 92 ASP A OD2 1 ATOM 724 N N . ALA A 1 93 ? 32.186 -4.905 5.085 1.00 20.52 ? 93 ALA A N 1 ATOM 725 C CA . ALA A 1 93 ? 32.874 -4.225 6.178 1.00 20.74 ? 93 ALA A CA 1 ATOM 726 C C . ALA A 1 93 ? 33.804 -3.064 5.807 1.00 19.67 ? 93 ALA A C 1 ATOM 727 O O . ALA A 1 93 ? 33.928 -2.122 6.577 1.00 17.14 ? 93 ALA A O 1 ATOM 728 C CB . ALA A 1 93 ? 33.568 -5.234 7.131 1.00 18.68 ? 93 ALA A CB 1 ATOM 729 N N . VAL A 1 94 ? 34.541 -3.167 4.694 1.00 19.51 ? 94 VAL A N 1 ATOM 730 C CA . VAL A 1 94 ? 35.434 -2.089 4.335 1.00 14.46 ? 94 VAL A CA 1 ATOM 731 C C . VAL A 1 94 ? 34.647 -0.870 3.908 1.00 16.35 ? 94 VAL A C 1 ATOM 732 O O . VAL A 1 94 ? 34.880 0.255 4.348 1.00 19.71 ? 94 VAL A O 1 ATOM 733 C CB . VAL A 1 94 ? 36.375 -2.559 3.245 1.00 18.00 ? 94 VAL A CB 1 ATOM 734 C CG1 . VAL A 1 94 ? 37.373 -1.469 2.878 1.00 12.02 ? 94 VAL A CG1 1 ATOM 735 C CG2 . VAL A 1 94 ? 37.104 -3.747 3.806 1.00 12.47 ? 94 VAL A CG2 1 ATOM 736 N N . ARG A 1 95 ? 33.678 -1.078 3.044 1.00 18.93 ? 95 ARG A N 1 ATOM 737 C CA . ARG A 1 95 ? 32.897 0.061 2.588 1.00 12.93 ? 95 ARG A CA 1 ATOM 738 C C . ARG A 1 95 ? 32.167 0.737 3.710 1.00 18.63 ? 95 ARG A C 1 ATOM 739 O O . ARG A 1 95 ? 31.963 1.956 3.689 1.00 15.34 ? 95 ARG A O 1 ATOM 740 C CB . ARG A 1 95 ? 31.934 -0.292 1.473 1.00 14.26 ? 95 ARG A CB 1 ATOM 741 C CG . ARG A 1 95 ? 32.654 -0.616 0.185 1.00 11.25 ? 95 ARG A CG 1 ATOM 742 C CD . ARG A 1 95 ? 31.643 -0.974 -0.898 1.00 20.48 ? 95 ARG A CD 1 ATOM 743 N NE . ARG A 1 95 ? 32.282 -1.184 -2.191 1.00 22.27 ? 95 ARG A NE 1 ATOM 744 C CZ . ARG A 1 95 ? 32.734 -2.364 -2.616 1.00 30.66 ? 95 ARG A CZ 1 ATOM 745 N NH1 . ARG A 1 95 ? 32.649 -3.472 -1.875 1.00 13.22 ? 95 ARG A NH1 1 ATOM 746 N NH2 . ARG A 1 95 ? 33.288 -2.420 -3.813 1.00 16.45 ? 95 ARG A NH2 1 ATOM 747 N N . ARG A 1 96 ? 31.741 -0.061 4.688 1.00 18.29 ? 96 ARG A N 1 ATOM 748 C CA . ARG A 1 96 ? 31.063 0.492 5.873 1.00 12.86 ? 96 ARG A CA 1 ATOM 749 C C . ARG A 1 96 ? 32.013 1.472 6.579 1.00 16.17 ? 96 ARG A C 1 ATOM 750 O O . ARG A 1 96 ? 31.594 2.542 7.008 1.00 15.66 ? 96 ARG A O 1 ATOM 751 C CB . ARG A 1 96 ? 30.669 -0.580 6.882 1.00 11.34 ? 96 ARG A CB 1 ATOM 752 C CG . ARG A 1 96 ? 29.333 -1.210 6.584 1.00 10.59 ? 96 ARG A CG 1 ATOM 753 C CD . ARG A 1 96 ? 29.009 -2.360 7.556 1.00 19.52 ? 96 ARG A CD 1 ATOM 754 N NE . ARG A 1 96 ? 27.788 -3.008 7.106 1.00 25.15 ? 96 ARG A NE 1 ATOM 755 C CZ . ARG A 1 96 ? 27.342 -4.189 7.501 1.00 40.14 ? 96 ARG A CZ 1 ATOM 756 N NH1 . ARG A 1 96 ? 28.007 -4.886 8.382 1.00 25.68 ? 96 ARG A NH1 1 ATOM 757 N NH2 . ARG A 1 96 ? 26.218 -4.710 6.986 1.00 17.13 ? 96 ARG A NH2 1 ATOM 758 N N . ALA A 1 97 ? 33.318 1.131 6.648 1.00 13.07 ? 97 ALA A N 1 ATOM 759 C CA . ALA A 1 97 ? 34.286 2.026 7.262 1.00 19.31 ? 97 ALA A CA 1 ATOM 760 C C . ALA A 1 97 ? 34.357 3.326 6.484 1.00 16.28 ? 97 ALA A C 1 ATOM 761 O O . ALA A 1 97 ? 34.539 4.395 7.046 1.00 14.26 ? 97 ALA A O 1 ATOM 762 C CB . ALA A 1 97 ? 35.676 1.408 7.355 1.00 12.09 ? 97 ALA A CB 1 ATOM 763 N N . ALA A 1 98 ? 34.247 3.235 5.176 1.00 15.94 ? 98 ALA A N 1 ATOM 764 C CA . ALA A 1 98 ? 34.306 4.460 4.368 1.00 11.07 ? 98 ALA A CA 1 ATOM 765 C C . ALA A 1 98 ? 33.130 5.368 4.728 1.00 16.91 ? 98 ALA A C 1 ATOM 766 O O . ALA A 1 98 ? 33.223 6.577 4.808 1.00 12.21 ? 98 ALA A O 1 ATOM 767 C CB . ALA A 1 98 ? 34.269 4.093 2.887 1.00 16.54 ? 98 ALA A CB 1 ATOM 768 N N . LEU A 1 99 ? 31.985 4.772 4.955 1.00 11.12 ? 99 LEU A N 1 ATOM 769 C CA . LEU A 1 99 ? 30.805 5.553 5.329 1.00 7.33 ? 99 LEU A CA 1 ATOM 770 C C . LEU A 1 99 ? 30.971 6.185 6.707 1.00 16.04 ? 99 LEU A C 1 ATOM 771 O O . LEU A 1 99 ? 30.587 7.332 6.913 1.00 12.68 ? 99 LEU A O 1 ATOM 772 C CB . LEU A 1 99 ? 29.530 4.659 5.267 1.00 12.23 ? 99 LEU A CB 1 ATOM 773 C CG . LEU A 1 99 ? 28.205 5.402 5.404 1.00 17.47 ? 99 LEU A CG 1 ATOM 774 C CD1 . LEU A 1 99 ? 27.973 6.317 4.216 1.00 28.92 ? 99 LEU A CD1 1 ATOM 775 C CD2 . LEU A 1 99 ? 27.070 4.381 5.430 1.00 17.31 ? 99 LEU A CD2 1 ATOM 776 N N . ILE A 1 100 ? 31.569 5.429 7.663 1.00 9.24 ? 100 ILE A N 1 ATOM 777 C CA . ILE A 1 100 ? 31.792 5.976 8.980 1.00 7.99 ? 100 ILE A CA 1 ATOM 778 C C . ILE A 1 100 ? 32.758 7.163 8.939 1.00 11.30 ? 100 ILE A C 1 ATOM 779 O O . ILE A 1 100 ? 32.557 8.216 9.605 1.00 16.60 ? 100 ILE A O 1 ATOM 780 C CB . ILE A 1 100 ? 32.274 4.916 9.949 1.00 15.66 ? 100 ILE A CB 1 ATOM 781 C CG1 . ILE A 1 100 ? 31.213 3.821 10.084 1.00 10.27 ? 100 ILE A CG1 1 ATOM 782 C CG2 . ILE A 1 100 ? 32.618 5.575 11.288 1.00 10.82 ? 100 ILE A CG2 1 ATOM 783 C CD1 . ILE A 1 100 ? 31.846 2.573 10.698 1.00 7.76 ? 100 ILE A CD1 1 ATOM 784 N N . ASN A 1 101 ? 33.830 7.026 8.124 1.00 13.09 ? 101 ASN A N 1 ATOM 785 C CA . ASN A 1 101 ? 34.799 8.126 7.941 1.00 7.58 ? 101 ASN A CA 1 ATOM 786 C C . ASN A 1 101 ? 34.134 9.444 7.505 1.00 13.19 ? 101 ASN A C 1 ATOM 787 O O . ASN A 1 101 ? 34.407 10.530 8.043 1.00 17.28 ? 101 ASN A O 1 ATOM 788 C CB . ASN A 1 101 ? 35.830 7.688 6.867 1.00 11.21 ? 101 ASN A CB 1 ATOM 789 C CG . ASN A 1 101 ? 37.022 8.597 6.776 1.00 18.12 ? 101 ASN A CG 1 ATOM 790 O OD1 . ASN A 1 101 ? 36.870 9.827 6.560 1.00 16.43 ? 101 ASN A OD1 1 ATOM 791 N ND2 . ASN A 1 101 ? 38.213 8.005 6.967 1.00 13.30 ? 101 ASN A ND2 1 ATOM 792 N N . MET A 1 102 ? 33.209 9.323 6.527 1.00 11.31 ? 102 MET A N 1 ATOM 793 C CA . MET A 1 102 ? 32.499 10.470 5.993 1.00 17.49 ? 102 MET A CA 1 ATOM 794 C C . MET A 1 102 ? 31.600 11.105 7.074 1.00 15.85 ? 102 MET A C 1 ATOM 795 O O . MET A 1 102 ? 31.526 12.329 7.222 1.00 18.70 ? 102 MET A O 1 ATOM 796 C CB . MET A 1 102 ? 31.653 10.077 4.762 1.00 7.87 ? 102 MET A CB 1 ATOM 797 C CG . MET A 1 102 ? 32.412 9.796 3.460 1.00 12.70 ? 102 MET A CG 1 ATOM 798 S SD . MET A 1 102 ? 31.240 9.227 2.173 1.00 23.22 ? 102 MET A SD 1 ATOM 799 C CE . MET A 1 102 ? 30.682 10.845 1.629 1.00 27.20 ? 102 MET A CE 1 ATOM 800 N N . VAL A 1 103 ? 30.882 10.259 7.794 1.00 16.18 ? 103 VAL A N 1 ATOM 801 C CA . VAL A 1 103 ? 30.003 10.755 8.835 1.00 16.60 ? 103 VAL A CA 1 ATOM 802 C C . VAL A 1 103 ? 30.843 11.386 9.934 1.00 18.82 ? 103 VAL A C 1 ATOM 803 O O . VAL A 1 103 ? 30.502 12.444 10.456 1.00 26.34 ? 103 VAL A O 1 ATOM 804 C CB . VAL A 1 103 ? 29.047 9.693 9.368 1.00 21.86 ? 103 VAL A CB 1 ATOM 805 C CG1 . VAL A 1 103 ? 28.492 10.133 10.711 1.00 20.20 ? 103 VAL A CG1 1 ATOM 806 C CG2 . VAL A 1 103 ? 27.872 9.521 8.430 1.00 12.25 ? 103 VAL A CG2 1 ATOM 807 N N . PHE A 1 104 ? 32.001 10.793 10.228 1.00 12.86 ? 104 PHE A N 1 ATOM 808 C CA . PHE A 1 104 ? 32.878 11.366 11.228 1.00 10.86 ? 104 PHE A CA 1 ATOM 809 C C . PHE A 1 104 ? 33.271 12.786 10.821 1.00 17.55 ? 104 PHE A C 1 ATOM 810 O O . PHE A 1 104 ? 33.246 13.722 11.575 1.00 18.65 ? 104 PHE A O 1 ATOM 811 C CB . PHE A 1 104 ? 34.134 10.465 11.357 1.00 8.21 ? 104 PHE A CB 1 ATOM 812 C CG . PHE A 1 104 ? 35.069 10.848 12.484 1.00 13.65 ? 104 PHE A CG 1 ATOM 813 C CD1 . PHE A 1 104 ? 36.035 11.836 12.311 1.00 16.73 ? 104 PHE A CD1 1 ATOM 814 C CD2 . PHE A 1 104 ? 35.032 10.227 13.728 1.00 15.52 ? 104 PHE A CD2 1 ATOM 815 C CE1 . PHE A 1 104 ? 36.918 12.190 13.333 1.00 20.56 ? 104 PHE A CE1 1 ATOM 816 C CE2 . PHE A 1 104 ? 35.928 10.545 14.749 1.00 11.87 ? 104 PHE A CE2 1 ATOM 817 C CZ . PHE A 1 104 ? 36.890 11.527 14.556 1.00 14.65 ? 104 PHE A CZ 1 ATOM 818 N N . GLN A 1 105 ? 33.637 12.960 9.589 1.00 20.47 ? 105 GLN A N 1 ATOM 819 C CA . GLN A 1 105 ? 34.105 14.238 9.094 1.00 13.61 ? 105 GLN A CA 1 ATOM 820 C C . GLN A 1 105 ? 33.014 15.256 8.881 1.00 21.78 ? 105 GLN A C 1 ATOM 821 O O . GLN A 1 105 ? 33.185 16.424 9.156 1.00 27.42 ? 105 GLN A O 1 ATOM 822 C CB . GLN A 1 105 ? 34.829 14.048 7.719 1.00 15.67 ? 105 GLN A CB 1 ATOM 823 C CG . GLN A 1 105 ? 35.427 15.376 7.195 1.00 20.37 ? 105 GLN A CG 1 ATOM 824 C CD . GLN A 1 105 ? 36.096 15.289 5.843 1.00 28.76 ? 105 GLN A CD 1 ATOM 825 O OE1 . GLN A 1 105 ? 36.099 14.227 5.217 1.00 24.99 ? 105 GLN A OE1 1 ATOM 826 N NE2 . GLN A 1 105 ? 36.701 16.394 5.394 1.00 19.72 ? 105 GLN A NE2 1 ATOM 827 N N . MET A 1 106 ? 31.909 14.855 8.300 1.00 19.23 ? 106 MET A N 1 ATOM 828 C CA . MET A 1 106 ? 30.943 15.864 7.981 1.00 16.97 ? 106 MET A CA 1 ATOM 829 C C . MET A 1 106 ? 29.586 15.765 8.615 1.00 29.88 ? 106 MET A C 1 ATOM 830 O O . MET A 1 106 ? 28.706 16.571 8.363 1.00 30.80 ? 106 MET A O 1 ATOM 831 C CB . MET A 1 106 ? 30.885 16.145 6.475 1.00 31.39 ? 106 MET A CB 1 ATOM 832 C CG . MET A 1 106 ? 30.309 15.085 5.589 1.00 35.69 ? 106 MET A CG 1 ATOM 833 S SD . MET A 1 106 ? 30.943 15.362 3.903 1.00 35.28 ? 106 MET A SD 1 ATOM 834 C CE . MET A 1 106 ? 31.627 13.744 3.570 1.00 27.24 ? 106 MET A CE 1 ATOM 835 N N . GLY A 1 107 ? 29.400 14.785 9.441 1.00 18.42 ? 107 GLY A N 1 ATOM 836 C CA . GLY A 1 107 ? 28.134 14.697 10.098 1.00 10.89 ? 107 GLY A CA 1 ATOM 837 C C . GLY A 1 107 ? 27.098 13.976 9.305 1.00 17.62 ? 107 GLY A C 1 ATOM 838 O O . GLY A 1 107 ? 27.179 13.860 8.099 1.00 23.66 ? 107 GLY A O 1 ATOM 839 N N . GLU A 1 108 ? 26.138 13.474 10.084 1.00 22.94 ? 108 GLU A N 1 ATOM 840 C CA . GLU A 1 108 ? 24.996 12.699 9.674 1.00 23.36 ? 108 GLU A CA 1 ATOM 841 C C . GLU A 1 108 ? 24.197 13.403 8.593 1.00 40.15 ? 108 GLU A C 1 ATOM 842 O O . GLU A 1 108 ? 23.695 12.802 7.648 1.00 39.54 ? 108 GLU A O 1 ATOM 843 C CB . GLU A 1 108 ? 24.118 12.531 10.933 1.00 36.88 ? 108 GLU A CB 1 ATOM 844 C CG . GLU A 1 108 ? 23.132 11.355 10.954 1.00 35.59 ? 108 GLU A CG 1 ATOM 845 C CD . GLU A 1 108 ? 22.475 11.231 12.313 1.00 51.27 ? 108 GLU A CD 1 ATOM 846 O OE1 . GLU A 1 108 ? 23.103 11.314 13.356 1.00 100.00 ? 108 GLU A OE1 1 ATOM 847 O OE2 . GLU A 1 108 ? 21.177 11.040 12.266 1.00 65.80 ? 108 GLU A OE2 1 ATOM 848 N N . THR A 1 109 ? 24.043 14.699 8.782 1.00 37.10 ? 109 THR A N 1 ATOM 849 C CA . THR A 1 109 ? 23.300 15.509 7.841 1.00 38.17 ? 109 THR A CA 1 ATOM 850 C C . THR A 1 109 ? 24.044 15.727 6.528 1.00 36.06 ? 109 THR A C 1 ATOM 851 O O . THR A 1 109 ? 23.476 15.538 5.445 1.00 46.86 ? 109 THR A O 1 ATOM 852 C CB . THR A 1 109 ? 22.872 16.856 8.454 1.00 55.67 ? 109 THR A CB 1 ATOM 853 O OG1 . THR A 1 109 ? 22.742 16.719 9.842 1.00 46.93 ? 109 THR A OG1 1 ATOM 854 C CG2 . THR A 1 109 ? 21.548 17.304 7.850 1.00 57.60 ? 109 THR A CG2 1 ATOM 855 N N . GLY A 1 110 ? 25.313 16.125 6.638 1.00 29.37 ? 110 GLY A N 1 ATOM 856 C CA . GLY A 1 110 ? 26.137 16.356 5.466 1.00 21.45 ? 110 GLY A CA 1 ATOM 857 C C . GLY A 1 110 ? 26.059 15.125 4.635 1.00 21.63 ? 110 GLY A C 1 ATOM 858 O O . GLY A 1 110 ? 25.711 15.171 3.478 1.00 31.71 ? 110 GLY A O 1 ATOM 859 N N . VAL A 1 111 ? 26.333 13.999 5.259 1.00 22.76 ? 111 VAL A N 1 ATOM 860 C CA . VAL A 1 111 ? 26.324 12.745 4.529 1.00 14.02 ? 111 VAL A CA 1 ATOM 861 C C . VAL A 1 111 ? 24.991 12.341 3.991 1.00 28.41 ? 111 VAL A C 1 ATOM 862 O O . VAL A 1 111 ? 24.903 11.802 2.913 1.00 22.65 ? 111 VAL A O 1 ATOM 863 C CB . VAL A 1 111 ? 26.915 11.663 5.323 1.00 25.47 ? 111 VAL A CB 1 ATOM 864 C CG1 . VAL A 1 111 ? 26.975 10.432 4.418 1.00 18.82 ? 111 VAL A CG1 1 ATOM 865 C CG2 . VAL A 1 111 ? 28.296 12.176 5.725 1.00 15.61 ? 111 VAL A CG2 1 ATOM 866 N N . ALA A 1 112 ? 23.940 12.631 4.734 1.00 38.00 ? 112 ALA A N 1 ATOM 867 C CA . ALA A 1 112 ? 22.597 12.327 4.290 1.00 31.26 ? 112 ALA A CA 1 ATOM 868 C C . ALA A 1 112 ? 22.260 13.070 2.950 1.00 62.45 ? 112 ALA A C 1 ATOM 869 O O . ALA A 1 112 ? 21.347 12.687 2.206 1.00 45.23 ? 112 ALA A O 1 ATOM 870 C CB . ALA A 1 112 ? 21.607 12.525 5.455 1.00 26.81 ? 112 ALA A CB 1 ATOM 871 N N . GLY A 1 113 ? 23.062 14.113 2.618 1.00 31.67 ? 113 GLY A N 1 ATOM 872 C CA . GLY A 1 113 ? 22.992 14.918 1.364 1.00 40.25 ? 113 GLY A CA 1 ATOM 873 C C . GLY A 1 113 ? 23.718 14.347 0.097 1.00 40.55 ? 113 GLY A C 1 ATOM 874 O O . GLY A 1 113 ? 23.726 14.931 -0.990 1.00 54.46 ? 113 GLY A O 1 ATOM 875 N N . PHE A 1 114 ? 24.349 13.206 0.242 1.00 28.31 ? 114 PHE A N 1 ATOM 876 C CA . PHE A 1 114 ? 24.989 12.560 -0.845 1.00 21.79 ? 114 PHE A CA 1 ATOM 877 C C . PHE A 1 114 ? 24.009 11.538 -1.303 1.00 25.11 ? 114 PHE A C 1 ATOM 878 O O . PHE A 1 114 ? 24.287 10.397 -1.551 1.00 25.44 ? 114 PHE A O 1 ATOM 879 C CB . PHE A 1 114 ? 26.252 11.905 -0.382 1.00 19.32 ? 114 PHE A CB 1 ATOM 880 C CG . PHE A 1 114 ? 27.327 12.926 -0.152 1.00 23.63 ? 114 PHE A CG 1 ATOM 881 C CD1 . PHE A 1 114 ? 27.343 13.711 0.994 1.00 42.66 ? 114 PHE A CD1 1 ATOM 882 C CD2 . PHE A 1 114 ? 28.352 13.102 -1.080 1.00 45.31 ? 114 PHE A CD2 1 ATOM 883 C CE1 . PHE A 1 114 ? 28.352 14.646 1.227 1.00 55.69 ? 114 PHE A CE1 1 ATOM 884 C CE2 . PHE A 1 114 ? 29.380 14.021 -0.859 1.00 39.62 ? 114 PHE A CE2 1 ATOM 885 C CZ . PHE A 1 114 ? 29.384 14.796 0.302 1.00 30.05 ? 114 PHE A CZ 1 ATOM 886 N N . THR A 1 115 ? 22.832 12.016 -1.411 1.00 23.48 ? 115 THR A N 1 ATOM 887 C CA . THR A 1 115 ? 21.708 11.229 -1.760 1.00 23.57 ? 115 THR A CA 1 ATOM 888 C C . THR A 1 115 ? 21.868 10.372 -2.950 1.00 28.53 ? 115 THR A C 1 ATOM 889 O O . THR A 1 115 ? 21.503 9.206 -2.966 1.00 27.78 ? 115 THR A O 1 ATOM 890 C CB . THR A 1 115 ? 20.631 12.217 -2.133 1.00 42.66 ? 115 THR A CB 1 ATOM 891 O OG1 . THR A 1 115 ? 19.993 12.636 -0.956 1.00 77.72 ? 115 THR A OG1 1 ATOM 892 C CG2 . THR A 1 115 ? 19.663 11.513 -3.063 1.00 83.21 ? 115 THR A CG2 1 ATOM 893 N N . ASN A 1 116 ? 22.298 11.018 -3.993 1.00 27.47 ? 116 ASN A N 1 ATOM 894 C CA . ASN A 1 116 ? 22.468 10.358 -5.244 1.00 22.71 ? 116 ASN A CA 1 ATOM 895 C C . ASN A 1 116 ? 23.515 9.289 -5.146 1.00 19.65 ? 116 ASN A C 1 ATOM 896 O O . ASN A 1 116 ? 23.289 8.160 -5.548 1.00 32.21 ? 116 ASN A O 1 ATOM 897 C CB . ASN A 1 116 ? 22.717 11.364 -6.395 1.00 38.12 ? 116 ASN A CB 1 ATOM 898 C CG . ASN A 1 116 ? 21.539 12.333 -6.603 1.00 57.82 ? 116 ASN A CG 1 ATOM 899 O OD1 . ASN A 1 116 ? 20.386 11.982 -6.353 1.00 40.88 ? 116 ASN A OD1 1 ATOM 900 N ND2 . ASN A 1 116 ? 21.796 13.567 -7.039 1.00 34.56 ? 116 ASN A ND2 1 ATOM 901 N N . SER A 1 117 ? 24.654 9.644 -4.581 1.00 23.74 ? 117 SER A N 1 ATOM 902 C CA . SER A 1 117 ? 25.755 8.704 -4.441 1.00 19.04 ? 117 SER A CA 1 ATOM 903 C C . SER A 1 117 ? 25.366 7.515 -3.630 1.00 22.45 ? 117 SER A C 1 ATOM 904 O O . SER A 1 117 ? 25.779 6.419 -3.932 1.00 28.79 ? 117 SER A O 1 ATOM 905 C CB . SER A 1 117 ? 27.064 9.266 -3.877 1.00 24.22 ? 117 SER A CB 1 ATOM 906 O OG . SER A 1 117 ? 27.175 10.656 -4.037 1.00 31.73 ? 117 SER A OG 1 ATOM 907 N N . LEU A 1 118 ? 24.645 7.794 -2.559 1.00 29.22 ? 118 LEU A N 1 ATOM 908 C CA . LEU A 1 118 ? 24.144 6.832 -1.593 1.00 35.26 ? 118 LEU A CA 1 ATOM 909 C C . LEU A 1 118 ? 23.274 5.806 -2.323 1.00 36.44 ? 118 LEU A C 1 ATOM 910 O O . LEU A 1 118 ? 23.405 4.616 -2.159 1.00 37.04 ? 118 LEU A O 1 ATOM 911 C CB . LEU A 1 118 ? 23.251 7.566 -0.521 1.00 44.29 ? 118 LEU A CB 1 ATOM 912 C CG . LEU A 1 118 ? 23.796 7.836 0.919 1.00 47.38 ? 118 LEU A CG 1 ATOM 913 C CD1 . LEU A 1 118 ? 25.321 7.904 1.042 1.00 22.63 ? 118 LEU A CD1 1 ATOM 914 C CD2 . LEU A 1 118 ? 23.153 9.105 1.494 1.00 33.52 ? 118 LEU A CD2 1 ATOM 915 N N . ARG A 1 119 ? 22.366 6.284 -3.135 1.00 21.50 ? 119 ARG A N 1 ATOM 916 C CA . ARG A 1 119 ? 21.465 5.409 -3.850 1.00 30.07 ? 119 ARG A CA 1 ATOM 917 C C . ARG A 1 119 ? 22.203 4.497 -4.815 1.00 37.88 ? 119 ARG A C 1 ATOM 918 O O . ARG A 1 119 ? 21.898 3.299 -4.922 1.00 34.95 ? 119 ARG A O 1 ATOM 919 C CB . ARG A 1 119 ? 20.399 6.255 -4.542 1.00 28.07 ? 119 ARG A CB 1 ATOM 920 C CG . ARG A 1 119 ? 19.547 5.499 -5.543 1.00 71.75 ? 119 ARG A CG 1 ATOM 921 C CD . ARG A 1 119 ? 18.933 6.424 -6.600 1.00 100.00 ? 119 ARG A CD 1 ATOM 922 N NE . ARG A 1 119 ? 19.047 5.888 -7.961 1.00 100.00 ? 119 ARG A NE 1 ATOM 923 C CZ . ARG A 1 119 ? 19.438 6.586 -9.032 1.00 100.00 ? 119 ARG A CZ 1 ATOM 924 N NH1 . ARG A 1 119 ? 19.762 7.887 -8.949 1.00 100.00 ? 119 ARG A NH1 1 ATOM 925 N NH2 . ARG A 1 119 ? 19.506 5.953 -10.213 1.00 89.77 ? 119 ARG A NH2 1 ATOM 926 N N . MET A 1 120 ? 23.217 5.060 -5.503 1.00 31.30 ? 120 MET A N 1 ATOM 927 C CA . MET A 1 120 ? 24.043 4.265 -6.424 1.00 28.22 ? 120 MET A CA 1 ATOM 928 C C . MET A 1 120 ? 24.789 3.153 -5.658 1.00 28.92 ? 120 MET A C 1 ATOM 929 O O . MET A 1 120 ? 24.825 1.997 -6.069 1.00 45.30 ? 120 MET A O 1 ATOM 930 C CB . MET A 1 120 ? 25.050 5.131 -7.229 1.00 30.16 ? 120 MET A CB 1 ATOM 931 C CG . MET A 1 120 ? 24.409 6.065 -8.279 1.00 40.41 ? 120 MET A CG 1 ATOM 932 S SD . MET A 1 120 ? 25.557 7.347 -8.898 1.00 51.10 ? 120 MET A SD 1 ATOM 933 C CE . MET A 1 120 ? 24.466 8.670 -9.465 1.00 25.42 ? 120 MET A CE 1 ATOM 934 N N . ALA A 1 121 ? 25.380 3.525 -4.519 1.00 30.24 ? 121 ALA A N 1 ATOM 935 C CA . ALA A 1 121 ? 26.128 2.593 -3.702 1.00 33.68 ? 121 ALA A CA 1 ATOM 936 C C . ALA A 1 121 ? 25.202 1.502 -3.247 1.00 34.31 ? 121 ALA A C 1 ATOM 937 O O . ALA A 1 121 ? 25.553 0.341 -3.188 1.00 34.78 ? 121 ALA A O 1 ATOM 938 C CB . ALA A 1 121 ? 26.776 3.276 -2.504 1.00 31.20 ? 121 ALA A CB 1 ATOM 939 N N . GLN A 1 122 ? 23.989 1.882 -2.942 1.00 34.28 ? 122 GLN A N 1 ATOM 940 C CA . GLN A 1 122 ? 23.079 0.873 -2.530 1.00 37.89 ? 122 GLN A CA 1 ATOM 941 C C . GLN A 1 122 ? 22.933 -0.135 -3.650 1.00 69.08 ? 122 GLN A C 1 ATOM 942 O O . GLN A 1 122 ? 22.955 -1.340 -3.404 1.00 53.41 ? 122 GLN A O 1 ATOM 943 C CB . GLN A 1 122 ? 21.737 1.422 -2.052 1.00 22.91 ? 122 GLN A CB 1 ATOM 944 C CG . GLN A 1 122 ? 21.130 0.434 -1.059 1.00 34.77 ? 122 GLN A CG 1 ATOM 945 C CD . GLN A 1 122 ? 19.826 0.908 -0.500 1.00 100.00 ? 122 GLN A CD 1 ATOM 946 O OE1 . GLN A 1 122 ? 19.621 2.129 -0.316 1.00 51.24 ? 122 GLN A OE1 1 ATOM 947 N NE2 . GLN A 1 122 ? 18.946 -0.065 -0.233 1.00 100.00 ? 122 GLN A NE2 1 ATOM 948 N N . GLN A 1 123 ? 22.844 0.382 -4.885 1.00 31.08 ? 123 GLN A N 1 ATOM 949 C CA . GLN A 1 123 ? 22.730 -0.453 -6.080 1.00 27.92 ? 123 GLN A CA 1 ATOM 950 C C . GLN A 1 123 ? 24.028 -1.100 -6.456 1.00 37.85 ? 123 GLN A C 1 ATOM 951 O O . GLN A 1 123 ? 24.067 -1.804 -7.465 1.00 42.37 ? 123 GLN A O 1 ATOM 952 C CB . GLN A 1 123 ? 22.262 0.296 -7.321 1.00 20.72 ? 123 GLN A CB 1 ATOM 953 C CG . GLN A 1 123 ? 20.910 0.930 -7.075 1.00 33.00 ? 123 GLN A CG 1 ATOM 954 C CD . GLN A 1 123 ? 20.421 1.528 -8.351 1.00 53.33 ? 123 GLN A CD 1 ATOM 955 O OE1 . GLN A 1 123 ? 20.260 0.799 -9.339 1.00 99.39 ? 123 GLN A OE1 1 ATOM 956 N NE2 . GLN A 1 123 ? 20.246 2.848 -8.356 1.00 70.38 ? 123 GLN A NE2 1 ATOM 957 N N . LYS A 1 124 ? 25.087 -0.813 -5.665 1.00 26.54 ? 124 LYS A N 1 ATOM 958 C CA . LYS A 1 124 ? 26.423 -1.375 -5.856 1.00 40.91 ? 124 LYS A CA 1 ATOM 959 C C . LYS A 1 124 ? 27.113 -0.947 -7.160 1.00 58.82 ? 124 LYS A C 1 ATOM 960 O O . LYS A 1 124 ? 27.966 -1.686 -7.668 1.00 33.14 ? 124 LYS A O 1 ATOM 961 C CB . LYS A 1 124 ? 26.531 -2.898 -5.583 1.00 38.80 ? 124 LYS A CB 1 ATOM 962 C CG . LYS A 1 124 ? 25.823 -3.391 -4.312 1.00 46.20 ? 124 LYS A CG 1 ATOM 963 C CD . LYS A 1 124 ? 26.293 -4.758 -3.780 1.00 24.81 ? 124 LYS A CD 1 ATOM 964 C CE . LYS A 1 124 ? 25.897 -4.999 -2.315 1.00 35.94 ? 124 LYS A CE 1 ATOM 965 N NZ . LYS A 1 124 ? 26.665 -4.159 -1.371 1.00 28.29 ? 124 LYS A NZ 1 ATOM 966 N N . ARG A 1 125 ? 26.731 0.238 -7.688 1.00 31.26 ? 125 ARG A N 1 ATOM 967 C CA . ARG A 1 125 ? 27.332 0.832 -8.911 1.00 26.61 ? 125 ARG A CA 1 ATOM 968 C C . ARG A 1 125 ? 28.545 1.624 -8.472 1.00 21.21 ? 125 ARG A C 1 ATOM 969 O O . ARG A 1 125 ? 28.529 2.842 -8.463 1.00 30.29 ? 125 ARG A O 1 ATOM 970 C CB . ARG A 1 125 ? 26.400 1.830 -9.597 1.00 30.07 ? 125 ARG A CB 1 ATOM 971 C CG . ARG A 1 125 ? 24.975 1.368 -9.868 1.00 27.52 ? 125 ARG A CG 1 ATOM 972 C CD . ARG A 1 125 ? 24.186 2.513 -10.512 1.00 41.33 ? 125 ARG A CD 1 ATOM 973 N NE . ARG A 1 125 ? 23.281 2.084 -11.571 1.00 68.64 ? 125 ARG A NE 1 ATOM 974 C CZ . ARG A 1 125 ? 22.505 0.978 -11.472 1.00 100.00 ? 125 ARG A CZ 1 ATOM 975 N NH1 . ARG A 1 125 ? 22.512 0.171 -10.387 1.00 100.00 ? 125 ARG A NH1 1 ATOM 976 N NH2 . ARG A 1 125 ? 21.692 0.661 -12.491 1.00 100.00 ? 125 ARG A NH2 1 ATOM 977 N N . TRP A 1 126 ? 29.571 0.920 -8.049 1.00 34.32 ? 126 TRP A N 1 ATOM 978 C CA . TRP A 1 126 ? 30.768 1.540 -7.519 1.00 38.95 ? 126 TRP A CA 1 ATOM 979 C C . TRP A 1 126 ? 31.348 2.716 -8.284 1.00 47.10 ? 126 TRP A C 1 ATOM 980 O O . TRP A 1 126 ? 31.764 3.696 -7.680 1.00 26.76 ? 126 TRP A O 1 ATOM 981 C CB . TRP A 1 126 ? 31.855 0.510 -7.091 1.00 25.25 ? 126 TRP A CB 1 ATOM 982 C CG . TRP A 1 126 ? 31.263 -0.603 -6.263 1.00 51.50 ? 126 TRP A CG 1 ATOM 983 C CD1 . TRP A 1 126 ? 31.354 -1.941 -6.507 1.00 48.52 ? 126 TRP A CD1 1 ATOM 984 C CD2 . TRP A 1 126 ? 30.427 -0.470 -5.107 1.00 32.53 ? 126 TRP A CD2 1 ATOM 985 N NE1 . TRP A 1 126 ? 30.672 -2.657 -5.555 1.00 52.71 ? 126 TRP A NE1 1 ATOM 986 C CE2 . TRP A 1 126 ? 30.090 -1.776 -4.685 1.00 58.75 ? 126 TRP A CE2 1 ATOM 987 C CE3 . TRP A 1 126 ? 29.971 0.622 -4.370 1.00 24.83 ? 126 TRP A CE3 1 ATOM 988 C CZ2 . TRP A 1 126 ? 29.294 -1.998 -3.566 1.00 33.30 ? 126 TRP A CZ2 1 ATOM 989 C CZ3 . TRP A 1 126 ? 29.171 0.402 -3.264 1.00 26.30 ? 126 TRP A CZ3 1 ATOM 990 C CH2 . TRP A 1 126 ? 28.850 -0.900 -2.860 1.00 34.00 ? 126 TRP A CH2 1 ATOM 991 N N . ASP A 1 127 ? 31.416 2.605 -9.600 1.00 40.54 ? 127 ASP A N 1 ATOM 992 C CA . ASP A 1 127 ? 32.060 3.625 -10.390 1.00 31.20 ? 127 ASP A CA 1 ATOM 993 C C . ASP A 1 127 ? 31.299 4.898 -10.496 1.00 23.38 ? 127 ASP A C 1 ATOM 994 O O . ASP A 1 127 ? 31.839 6.017 -10.359 1.00 21.46 ? 127 ASP A O 1 ATOM 995 C CB . ASP A 1 127 ? 32.667 3.081 -11.709 1.00 29.57 ? 127 ASP A CB 1 ATOM 996 C CG . ASP A 1 127 ? 33.631 1.953 -11.389 1.00 33.96 ? 127 ASP A CG 1 ATOM 997 O OD1 . ASP A 1 127 ? 33.271 0.895 -10.885 1.00 100.00 ? 127 ASP A OD1 1 ATOM 998 O OD2 . ASP A 1 127 ? 34.888 2.258 -11.585 1.00 56.05 ? 127 ASP A OD2 1 ATOM 999 N N . GLU A 1 128 ? 30.024 4.717 -10.698 1.00 22.65 ? 128 GLU A N 1 ATOM 1000 C CA . GLU A 1 128 ? 29.182 5.858 -10.834 1.00 28.84 ? 128 GLU A CA 1 ATOM 1001 C C . GLU A 1 128 ? 29.036 6.586 -9.505 1.00 43.81 ? 128 GLU A C 1 ATOM 1002 O O . GLU A 1 128 ? 28.902 7.795 -9.452 1.00 21.04 ? 128 GLU A O 1 ATOM 1003 C CB . GLU A 1 128 ? 27.859 5.382 -11.403 1.00 30.64 ? 128 GLU A CB 1 ATOM 1004 C CG . GLU A 1 128 ? 27.955 3.859 -11.622 1.00 61.31 ? 128 GLU A CG 1 ATOM 1005 C CD . GLU A 1 128 ? 27.367 3.425 -12.928 1.00 51.47 ? 128 GLU A CD 1 ATOM 1006 O OE1 . GLU A 1 128 ? 26.181 3.956 -13.155 1.00 75.79 ? 128 GLU A OE1 1 ATOM 1007 O OE2 . GLU A 1 128 ? 27.935 2.648 -13.686 1.00 100.00 ? 128 GLU A OE2 1 ATOM 1008 N N . ALA A 1 129 ? 29.074 5.854 -8.416 1.00 22.14 ? 129 ALA A N 1 ATOM 1009 C CA . ALA A 1 129 ? 28.943 6.491 -7.120 1.00 32.20 ? 129 ALA A CA 1 ATOM 1010 C C . ALA A 1 129 ? 30.189 7.325 -6.803 1.00 27.11 ? 129 ALA A C 1 ATOM 1011 O O . ALA A 1 129 ? 30.142 8.449 -6.286 1.00 26.03 ? 129 ALA A O 1 ATOM 1012 C CB . ALA A 1 129 ? 28.775 5.417 -6.062 1.00 20.81 ? 129 ALA A CB 1 ATOM 1013 N N . ALA A 1 130 ? 31.313 6.733 -7.142 1.00 14.66 ? 130 ALA A N 1 ATOM 1014 C CA . ALA A 1 130 ? 32.591 7.351 -6.923 1.00 16.03 ? 130 ALA A CA 1 ATOM 1015 C C . ALA A 1 130 ? 32.691 8.655 -7.672 1.00 23.70 ? 130 ALA A C 1 ATOM 1016 O O . ALA A 1 130 ? 33.096 9.660 -7.128 1.00 21.56 ? 130 ALA A O 1 ATOM 1017 C CB . ALA A 1 130 ? 33.677 6.390 -7.336 1.00 13.14 ? 130 ALA A CB 1 ATOM 1018 N N . VAL A 1 131 ? 32.258 8.656 -8.919 1.00 21.91 ? 131 VAL A N 1 ATOM 1019 C CA . VAL A 1 131 ? 32.306 9.881 -9.695 1.00 18.25 ? 131 VAL A CA 1 ATOM 1020 C C . VAL A 1 131 ? 31.413 10.941 -9.075 1.00 18.73 ? 131 VAL A C 1 ATOM 1021 O O . VAL A 1 131 ? 31.795 12.090 -8.936 1.00 21.19 ? 131 VAL A O 1 ATOM 1022 C CB . VAL A 1 131 ? 31.912 9.584 -11.161 1.00 29.90 ? 131 VAL A CB 1 ATOM 1023 C CG1 . VAL A 1 131 ? 31.494 10.840 -11.914 1.00 32.57 ? 131 VAL A CG1 1 ATOM 1024 C CG2 . VAL A 1 131 ? 33.071 8.916 -11.916 1.00 22.80 ? 131 VAL A CG2 1 ATOM 1025 N N . ASN A 1 132 ? 30.189 10.536 -8.734 1.00 15.17 ? 132 ASN A N 1 ATOM 1026 C CA . ASN A 1 132 ? 29.224 11.392 -8.098 1.00 16.39 ? 132 ASN A CA 1 ATOM 1027 C C . ASN A 1 132 ? 29.749 11.922 -6.756 1.00 18.86 ? 132 ASN A C 1 ATOM 1028 O O . ASN A 1 132 ? 29.549 13.080 -6.384 1.00 18.41 ? 132 ASN A O 1 ATOM 1029 C CB . ASN A 1 132 ? 27.893 10.651 -7.910 1.00 11.69 ? 132 ASN A CB 1 ATOM 1030 C CG . ASN A 1 132 ? 26.778 11.582 -7.510 1.00 20.49 ? 132 ASN A CG 1 ATOM 1031 O OD1 . ASN A 1 132 ? 26.515 11.798 -6.304 1.00 21.09 ? 132 ASN A OD1 1 ATOM 1032 N ND2 . ASN A 1 132 ? 26.133 12.171 -8.507 1.00 27.11 ? 132 ASN A ND2 1 ATOM 1033 N N . LEU A 1 133 ? 30.430 11.084 -6.010 1.00 16.43 ? 133 LEU A N 1 ATOM 1034 C CA . LEU A 1 133 ? 30.957 11.565 -4.739 1.00 10.14 ? 133 LEU A CA 1 ATOM 1035 C C . LEU A 1 133 ? 31.945 12.707 -4.966 1.00 11.80 ? 133 LEU A C 1 ATOM 1036 O O . LEU A 1 133 ? 32.033 13.681 -4.188 1.00 15.85 ? 133 LEU A O 1 ATOM 1037 C CB . LEU A 1 133 ? 31.677 10.392 -3.998 1.00 13.74 ? 133 LEU A CB 1 ATOM 1038 C CG . LEU A 1 133 ? 30.707 9.402 -3.290 1.00 23.21 ? 133 LEU A CG 1 ATOM 1039 C CD1 . LEU A 1 133 ? 31.434 8.165 -2.729 1.00 16.63 ? 133 LEU A CD1 1 ATOM 1040 C CD2 . LEU A 1 133 ? 29.953 10.124 -2.174 1.00 21.74 ? 133 LEU A CD2 1 ATOM 1041 N N . ALA A 1 134 ? 32.715 12.576 -6.031 1.00 19.23 ? 134 ALA A N 1 ATOM 1042 C CA . ALA A 1 134 ? 33.724 13.563 -6.403 1.00 17.28 ? 134 ALA A CA 1 ATOM 1043 C C . ALA A 1 134 ? 33.196 14.959 -6.780 1.00 16.35 ? 134 ALA A C 1 ATOM 1044 O O . ALA A 1 134 ? 33.892 16.002 -6.724 1.00 16.39 ? 134 ALA A O 1 ATOM 1045 C CB . ALA A 1 134 ? 34.672 12.993 -7.454 1.00 15.00 ? 134 ALA A CB 1 ATOM 1046 N N . LYS A 1 135 ? 31.958 15.002 -7.163 1.00 16.92 ? 135 LYS A N 1 ATOM 1047 C CA . LYS A 1 135 ? 31.353 16.279 -7.523 1.00 14.73 ? 135 LYS A CA 1 ATOM 1048 C C . LYS A 1 135 ? 30.780 16.957 -6.302 1.00 21.57 ? 135 LYS A C 1 ATOM 1049 O O . LYS A 1 135 ? 29.574 17.081 -6.125 1.00 20.06 ? 135 LYS A O 1 ATOM 1050 C CB . LYS A 1 135 ? 30.298 16.040 -8.566 1.00 16.44 ? 135 LYS A CB 1 ATOM 1051 C CG . LYS A 1 135 ? 30.940 15.716 -9.905 1.00 18.57 ? 135 LYS A CG 1 ATOM 1052 C CD . LYS A 1 135 ? 29.957 15.789 -11.047 1.00 61.93 ? 135 LYS A CD 1 ATOM 1053 C CE . LYS A 1 135 ? 29.798 14.460 -11.759 1.00 66.64 ? 135 LYS A CE 1 ATOM 1054 N NZ . LYS A 1 135 ? 28.386 14.057 -11.907 1.00 73.25 ? 135 LYS A NZ 1 ATOM 1055 N N . SER A 1 136 ? 31.661 17.367 -5.414 1.00 12.01 ? 136 SER A N 1 ATOM 1056 C CA . SER A 1 136 ? 31.198 17.920 -4.174 1.00 14.16 ? 136 SER A CA 1 ATOM 1057 C C . SER A 1 136 ? 32.198 18.897 -3.659 1.00 16.73 ? 136 SER A C 1 ATOM 1058 O O . SER A 1 136 ? 33.386 18.834 -3.986 1.00 14.11 ? 136 SER A O 1 ATOM 1059 C CB . SER A 1 136 ? 31.114 16.777 -3.144 1.00 12.50 ? 136 SER A CB 1 ATOM 1060 O OG . SER A 1 136 ? 32.390 16.100 -3.050 1.00 15.16 ? 136 SER A OG 1 ATOM 1061 N N . ARG A 1 137 ? 31.702 19.774 -2.803 1.00 13.93 ? 137 ARG A N 1 ATOM 1062 C CA . ARG A 1 137 ? 32.563 20.726 -2.121 1.00 14.87 ? 137 ARG A CA 1 ATOM 1063 C C . ARG A 1 137 ? 33.626 19.972 -1.349 1.00 14.68 ? 137 ARG A C 1 ATOM 1064 O O . ARG A 1 137 ? 34.824 20.271 -1.345 1.00 18.55 ? 137 ARG A O 1 ATOM 1065 C CB . ARG A 1 137 ? 31.732 21.543 -1.113 1.00 20.65 ? 137 ARG A CB 1 ATOM 1066 C CG . ARG A 1 137 ? 32.640 22.515 -0.347 1.00 31.90 ? 137 ARG A CG 1 ATOM 1067 C CD . ARG A 1 137 ? 31.966 23.331 0.773 1.00 26.57 ? 137 ARG A CD 1 ATOM 1068 N NE . ARG A 1 137 ? 32.514 24.684 0.845 1.00 50.59 ? 137 ARG A NE 1 ATOM 1069 C CZ . ARG A 1 137 ? 33.530 25.021 1.635 1.00 100.00 ? 137 ARG A CZ 1 ATOM 1070 N NH1 . ARG A 1 137 ? 34.088 24.105 2.437 1.00 48.38 ? 137 ARG A NH1 1 ATOM 1071 N NH2 . ARG A 1 137 ? 33.993 26.289 1.630 1.00 74.11 ? 137 ARG A NH2 1 ATOM 1072 N N . TRP A 1 138 ? 33.137 18.915 -0.722 1.00 20.77 ? 138 TRP A N 1 ATOM 1073 C CA . TRP A 1 138 ? 33.948 18.006 0.062 1.00 15.11 ? 138 TRP A CA 1 ATOM 1074 C C . TRP A 1 138 ? 35.188 17.595 -0.714 1.00 19.39 ? 138 TRP A C 1 ATOM 1075 O O . TRP A 1 138 ? 36.307 17.823 -0.273 1.00 20.81 ? 138 TRP A O 1 ATOM 1076 C CB . TRP A 1 138 ? 33.093 16.759 0.426 1.00 24.26 ? 138 TRP A CB 1 ATOM 1077 C CG . TRP A 1 138 ? 33.874 15.619 1.036 1.00 26.29 ? 138 TRP A CG 1 ATOM 1078 C CD1 . TRP A 1 138 ? 34.626 15.702 2.176 1.00 17.71 ? 138 TRP A CD1 1 ATOM 1079 C CD2 . TRP A 1 138 ? 33.958 14.236 0.598 1.00 15.05 ? 138 TRP A CD2 1 ATOM 1080 N NE1 . TRP A 1 138 ? 35.214 14.487 2.439 1.00 16.71 ? 138 TRP A NE1 1 ATOM 1081 C CE2 . TRP A 1 138 ? 34.765 13.548 1.543 1.00 15.01 ? 138 TRP A CE2 1 ATOM 1082 C CE3 . TRP A 1 138 ? 33.401 13.527 -0.450 1.00 12.59 ? 138 TRP A CE3 1 ATOM 1083 C CZ2 . TRP A 1 138 ? 35.044 12.185 1.455 1.00 13.29 ? 138 TRP A CZ2 1 ATOM 1084 C CZ3 . TRP A 1 138 ? 33.682 12.183 -0.540 1.00 22.57 ? 138 TRP A CZ3 1 ATOM 1085 C CH2 . TRP A 1 138 ? 34.466 11.509 0.407 1.00 19.85 ? 138 TRP A CH2 1 ATOM 1086 N N . TYR A 1 139 ? 35.005 17.019 -1.908 1.00 16.39 ? 139 TYR A N 1 ATOM 1087 C CA . TYR A 1 139 ? 36.186 16.618 -2.649 1.00 12.47 ? 139 TYR A CA 1 ATOM 1088 C C . TYR A 1 139 ? 37.061 17.791 -2.994 1.00 20.95 ? 139 TYR A C 1 ATOM 1089 O O . TYR A 1 139 ? 38.274 17.678 -3.000 1.00 19.38 ? 139 TYR A O 1 ATOM 1090 C CB . TYR A 1 139 ? 35.723 15.955 -3.933 1.00 11.48 ? 139 TYR A CB 1 ATOM 1091 C CG . TYR A 1 139 ? 36.822 15.530 -4.888 1.00 25.60 ? 139 TYR A CG 1 ATOM 1092 C CD1 . TYR A 1 139 ? 37.381 14.255 -4.800 1.00 27.47 ? 139 TYR A CD1 1 ATOM 1093 C CD2 . TYR A 1 139 ? 37.225 16.339 -5.953 1.00 31.08 ? 139 TYR A CD2 1 ATOM 1094 C CE1 . TYR A 1 139 ? 38.347 13.803 -5.703 1.00 36.43 ? 139 TYR A CE1 1 ATOM 1095 C CE2 . TYR A 1 139 ? 38.185 15.908 -6.871 1.00 37.12 ? 139 TYR A CE2 1 ATOM 1096 C CZ . TYR A 1 139 ? 38.736 14.632 -6.755 1.00 44.37 ? 139 TYR A CZ 1 ATOM 1097 O OH . TYR A 1 139 ? 39.685 14.201 -7.648 1.00 70.38 ? 139 TYR A OH 1 ATOM 1098 N N . ASN A 1 140 ? 36.437 18.915 -3.366 1.00 15.20 ? 140 ASN A N 1 ATOM 1099 C CA . ASN A 1 140 ? 37.198 20.098 -3.781 1.00 17.67 ? 140 ASN A CA 1 ATOM 1100 C C . ASN A 1 140 ? 37.974 20.763 -2.651 1.00 21.96 ? 140 ASN A C 1 ATOM 1101 O O . ASN A 1 140 ? 39.062 21.329 -2.816 1.00 23.29 ? 140 ASN A O 1 ATOM 1102 C CB . ASN A 1 140 ? 36.303 21.110 -4.526 1.00 20.81 ? 140 ASN A CB 1 ATOM 1103 C CG . ASN A 1 140 ? 36.074 20.617 -5.930 1.00 24.77 ? 140 ASN A CG 1 ATOM 1104 O OD1 . ASN A 1 140 ? 34.964 20.202 -6.294 1.00 34.74 ? 140 ASN A OD1 1 ATOM 1105 N ND2 . ASN A 1 140 ? 37.152 20.603 -6.717 1.00 32.27 ? 140 ASN A ND2 1 ATOM 1106 N N . GLN A 1 141 ? 37.443 20.662 -1.461 1.00 15.45 ? 141 GLN A N 1 ATOM 1107 C CA . GLN A 1 141 ? 38.161 21.266 -0.353 1.00 16.26 ? 141 GLN A CA 1 ATOM 1108 C C . GLN A 1 141 ? 39.278 20.409 0.193 1.00 27.46 ? 141 GLN A C 1 ATOM 1109 O O . GLN A 1 141 ? 40.299 20.961 0.571 1.00 24.01 ? 141 GLN A O 1 ATOM 1110 C CB . GLN A 1 141 ? 37.234 21.675 0.799 1.00 17.85 ? 141 GLN A CB 1 ATOM 1111 C CG . GLN A 1 141 ? 36.317 22.844 0.401 1.00 21.05 ? 141 GLN A CG 1 ATOM 1112 C CD . GLN A 1 141 ? 37.025 24.078 -0.154 1.00 37.93 ? 141 GLN A CD 1 ATOM 1113 O OE1 . GLN A 1 141 ? 36.804 24.504 -1.323 1.00 30.34 ? 141 GLN A OE1 1 ATOM 1114 N NE2 . GLN A 1 141 ? 37.810 24.707 0.710 1.00 29.01 ? 141 GLN A NE2 1 ATOM 1115 N N . THR A 1 142 ? 39.065 19.077 0.289 1.00 16.63 ? 142 THR A N 1 ATOM 1116 C CA . THR A 1 142 ? 40.072 18.134 0.797 1.00 14.65 ? 142 THR A CA 1 ATOM 1117 C C . THR A 1 142 ? 40.198 16.945 -0.137 1.00 21.14 ? 142 THR A C 1 ATOM 1118 O O . THR A 1 142 ? 39.809 15.837 0.193 1.00 19.77 ? 142 THR A O 1 ATOM 1119 C CB . THR A 1 142 ? 39.708 17.615 2.218 1.00 21.39 ? 142 THR A CB 1 ATOM 1120 O OG1 . THR A 1 142 ? 38.404 17.058 2.209 1.00 25.14 ? 142 THR A OG1 1 ATOM 1121 C CG2 . THR A 1 142 ? 39.658 18.794 3.165 1.00 19.98 ? 142 THR A CG2 1 ATOM 1122 N N . PRO A 1 143 ? 40.736 17.181 -1.308 1.00 26.23 ? 143 PRO A N 1 ATOM 1123 C CA . PRO A 1 143 ? 40.853 16.158 -2.342 1.00 22.82 ? 143 PRO A CA 1 ATOM 1124 C C . PRO A 1 143 ? 41.604 14.865 -1.984 1.00 12.83 ? 143 PRO A C 1 ATOM 1125 O O . PRO A 1 143 ? 41.181 13.757 -2.330 1.00 19.00 ? 143 PRO A O 1 ATOM 1126 C CB . PRO A 1 143 ? 41.553 16.874 -3.525 1.00 19.03 ? 143 PRO A CB 1 ATOM 1127 C CG . PRO A 1 143 ? 42.091 18.228 -3.023 1.00 18.30 ? 143 PRO A CG 1 ATOM 1128 C CD . PRO A 1 143 ? 41.491 18.434 -1.639 1.00 21.10 ? 143 PRO A CD 1 ATOM 1129 N N . ASN A 1 144 ? 42.790 15.006 -1.390 1.00 10.42 ? 144 ASN A N 1 ATOM 1130 C CA . ASN A 1 144 ? 43.550 13.830 -1.113 1.00 11.91 ? 144 ASN A CA 1 ATOM 1131 C C . ASN A 1 144 ? 42.824 12.923 -0.172 1.00 19.53 ? 144 ASN A C 1 ATOM 1132 O O . ASN A 1 144 ? 42.798 11.716 -0.376 1.00 17.25 ? 144 ASN A O 1 ATOM 1133 C CB . ASN A 1 144 ? 44.901 14.170 -0.529 1.00 11.97 ? 144 ASN A CB 1 ATOM 1134 C CG . ASN A 1 144 ? 45.823 14.730 -1.580 1.00 36.55 ? 144 ASN A CG 1 ATOM 1135 O OD1 . ASN A 1 144 ? 45.568 14.643 -2.783 1.00 41.89 ? 144 ASN A OD1 1 ATOM 1136 N ND2 . ASN A 1 144 ? 46.878 15.346 -1.115 1.00 26.23 ? 144 ASN A ND2 1 ATOM 1137 N N . ARG A 1 145 ? 42.223 13.513 0.859 1.00 18.22 ? 145 ARG A N 1 ATOM 1138 C CA . ARG A 1 145 ? 41.479 12.709 1.821 1.00 16.71 ? 145 ARG A CA 1 ATOM 1139 C C . ARG A 1 145 ? 40.219 12.139 1.166 1.00 14.66 ? 145 ARG A C 1 ATOM 1140 O O . ARG A 1 145 ? 39.920 10.939 1.258 1.00 21.28 ? 145 ARG A O 1 ATOM 1141 C CB . ARG A 1 145 ? 41.113 13.441 3.126 1.00 14.07 ? 145 ARG A CB 1 ATOM 1142 C CG . ARG A 1 145 ? 40.565 12.482 4.203 1.00 26.73 ? 145 ARG A CG 1 ATOM 1143 C CD . ARG A 1 145 ? 39.216 12.924 4.712 1.00 22.22 ? 145 ARG A CD 1 ATOM 1144 N NE . ARG A 1 145 ? 38.698 12.182 5.868 1.00 20.01 ? 145 ARG A NE 1 ATOM 1145 C CZ . ARG A 1 145 ? 38.715 12.643 7.124 1.00 29.46 ? 145 ARG A CZ 1 ATOM 1146 N NH1 . ARG A 1 145 ? 39.289 13.781 7.406 1.00 17.83 ? 145 ARG A NH1 1 ATOM 1147 N NH2 . ARG A 1 145 ? 38.151 11.971 8.134 1.00 14.55 ? 145 ARG A NH2 1 ATOM 1148 N N . ALA A 1 146 ? 39.492 13.017 0.457 1.00 11.47 ? 146 ALA A N 1 ATOM 1149 C CA . ALA A 1 146 ? 38.286 12.591 -0.205 1.00 8.42 ? 146 ALA A CA 1 ATOM 1150 C C . ALA A 1 146 ? 38.600 11.434 -1.143 1.00 17.99 ? 146 ALA A C 1 ATOM 1151 O O . ALA A 1 146 ? 37.834 10.486 -1.259 1.00 19.17 ? 146 ALA A O 1 ATOM 1152 C CB . ALA A 1 146 ? 37.584 13.737 -0.907 1.00 14.60 ? 146 ALA A CB 1 ATOM 1153 N N . LYS A 1 147 ? 39.735 11.555 -1.829 1.00 17.25 ? 147 LYS A N 1 ATOM 1154 C CA . LYS A 1 147 ? 40.220 10.558 -2.784 1.00 22.59 ? 147 LYS A CA 1 ATOM 1155 C C . LYS A 1 147 ? 40.411 9.180 -2.123 1.00 19.19 ? 147 LYS A C 1 ATOM 1156 O O . LYS A 1 147 ? 40.095 8.120 -2.692 1.00 17.40 ? 147 LYS A O 1 ATOM 1157 C CB . LYS A 1 147 ? 41.547 11.046 -3.360 1.00 21.78 ? 147 LYS A CB 1 ATOM 1158 C CG . LYS A 1 147 ? 41.801 10.564 -4.762 1.00 48.35 ? 147 LYS A CG 1 ATOM 1159 C CD . LYS A 1 147 ? 42.995 11.248 -5.394 1.00 100.00 ? 147 LYS A CD 1 ATOM 1160 C CE . LYS A 1 147 ? 42.601 12.241 -6.471 1.00 100.00 ? 147 LYS A CE 1 ATOM 1161 N NZ . LYS A 1 147 ? 42.534 13.619 -5.971 1.00 47.70 ? 147 LYS A NZ 1 ATOM 1162 N N . ARG A 1 148 ? 40.967 9.188 -0.921 1.00 13.46 ? 148 ARG A N 1 ATOM 1163 C CA . ARG A 1 148 ? 41.165 7.952 -0.214 1.00 9.35 ? 148 ARG A CA 1 ATOM 1164 C C . ARG A 1 148 ? 39.876 7.312 0.194 1.00 13.56 ? 148 ARG A C 1 ATOM 1165 O O . ARG A 1 148 ? 39.715 6.110 0.052 1.00 19.16 ? 148 ARG A O 1 ATOM 1166 C CB . ARG A 1 148 ? 41.995 8.161 1.006 1.00 12.81 ? 148 ARG A CB 1 ATOM 1167 C CG . ARG A 1 148 ? 43.437 8.477 0.693 1.00 18.85 ? 148 ARG A CG 1 ATOM 1168 C CD . ARG A 1 148 ? 44.328 8.349 1.914 1.00 12.54 ? 148 ARG A CD 1 ATOM 1169 N NE . ARG A 1 148 ? 44.043 9.393 2.916 1.00 19.81 ? 148 ARG A NE 1 ATOM 1170 C CZ . ARG A 1 148 ? 44.689 10.563 2.966 1.00 23.83 ? 148 ARG A CZ 1 ATOM 1171 N NH1 . ARG A 1 148 ? 45.612 10.915 2.075 1.00 16.36 ? 148 ARG A NH1 1 ATOM 1172 N NH2 . ARG A 1 148 ? 44.397 11.402 3.929 1.00 16.04 ? 148 ARG A NH2 1 ATOM 1173 N N . VAL A 1 149 ? 38.951 8.097 0.683 1.00 12.20 ? 149 VAL A N 1 ATOM 1174 C CA . VAL A 1 149 ? 37.663 7.542 1.103 1.00 8.79 ? 149 VAL A CA 1 ATOM 1175 C C . VAL A 1 149 ? 36.837 7.039 -0.034 1.00 11.46 ? 149 VAL A C 1 ATOM 1176 O O . VAL A 1 149 ? 36.175 5.998 0.061 1.00 12.53 ? 149 VAL A O 1 ATOM 1177 C CB . VAL A 1 149 ? 36.904 8.563 1.911 1.00 16.72 ? 149 VAL A CB 1 ATOM 1178 C CG1 . VAL A 1 149 ? 35.522 8.026 2.265 1.00 10.80 ? 149 VAL A CG1 1 ATOM 1179 C CG2 . VAL A 1 149 ? 37.720 8.844 3.163 1.00 11.00 ? 149 VAL A CG2 1 ATOM 1180 N N . ILE A 1 150 ? 36.875 7.788 -1.132 1.00 12.92 ? 150 ILE A N 1 ATOM 1181 C CA . ILE A 1 150 ? 36.125 7.380 -2.327 1.00 15.35 ? 150 ILE A CA 1 ATOM 1182 C C . ILE A 1 150 ? 36.659 6.073 -2.946 1.00 16.76 ? 150 ILE A C 1 ATOM 1183 O O . ILE A 1 150 ? 35.903 5.223 -3.438 1.00 20.59 ? 150 ILE A O 1 ATOM 1184 C CB . ILE A 1 150 ? 36.000 8.449 -3.422 1.00 27.08 ? 150 ILE A CB 1 ATOM 1185 C CG1 . ILE A 1 150 ? 35.191 9.638 -2.932 1.00 20.54 ? 150 ILE A CG1 1 ATOM 1186 C CG2 . ILE A 1 150 ? 35.272 7.814 -4.607 1.00 22.20 ? 150 ILE A CG2 1 ATOM 1187 C CD1 . ILE A 1 150 ? 35.399 10.846 -3.809 1.00 13.08 ? 150 ILE A CD1 1 ATOM 1188 N N . THR A 1 151 ? 37.972 5.923 -2.941 1.00 13.23 ? 151 THR A N 1 ATOM 1189 C CA . THR A 1 151 ? 38.564 4.695 -3.456 1.00 20.77 ? 151 THR A CA 1 ATOM 1190 C C . THR A 1 151 ? 38.180 3.497 -2.615 1.00 19.04 ? 151 THR A C 1 ATOM 1191 O O . THR A 1 151 ? 37.982 2.391 -3.115 1.00 26.18 ? 151 THR A O 1 ATOM 1192 C CB . THR A 1 151 ? 40.097 4.789 -3.503 1.00 25.64 ? 151 THR A CB 1 ATOM 1193 O OG1 . THR A 1 151 ? 40.416 5.662 -4.545 1.00 41.29 ? 151 THR A OG1 1 ATOM 1194 C CG2 . THR A 1 151 ? 40.768 3.410 -3.706 1.00 18.36 ? 151 THR A CG2 1 ATOM 1195 N N . THR A 1 152 ? 38.133 3.728 -1.311 1.00 19.26 ? 152 THR A N 1 ATOM 1196 C CA . THR A 1 152 ? 37.802 2.687 -0.359 1.00 17.63 ? 152 THR A CA 1 ATOM 1197 C C . THR A 1 152 ? 36.352 2.286 -0.589 1.00 27.23 ? 152 THR A C 1 ATOM 1198 O O . THR A 1 152 ? 35.935 1.146 -0.591 1.00 16.04 ? 152 THR A O 1 ATOM 1199 C CB . THR A 1 152 ? 38.002 3.206 1.099 1.00 9.25 ? 152 THR A CB 1 ATOM 1200 O OG1 . THR A 1 152 ? 39.351 3.612 1.326 1.00 15.01 ? 152 THR A OG1 1 ATOM 1201 C CG2 . THR A 1 152 ? 37.696 2.088 2.082 1.00 14.77 ? 152 THR A CG2 1 ATOM 1202 N N . PHE A 1 153 ? 35.569 3.286 -0.806 1.00 18.54 ? 153 PHE A N 1 ATOM 1203 C CA . PHE A 1 153 ? 34.189 3.071 -1.038 1.00 14.79 ? 153 PHE A CA 1 ATOM 1204 C C . PHE A 1 153 ? 33.931 2.344 -2.359 1.00 20.57 ? 153 PHE A C 1 ATOM 1205 O O . PHE A 1 153 ? 33.117 1.453 -2.493 1.00 22.35 ? 153 PHE A O 1 ATOM 1206 C CB . PHE A 1 153 ? 33.607 4.485 -1.103 1.00 27.72 ? 153 PHE A CB 1 ATOM 1207 C CG . PHE A 1 153 ? 32.163 4.346 -0.934 1.00 23.83 ? 153 PHE A CG 1 ATOM 1208 C CD1 . PHE A 1 153 ? 31.627 4.287 0.350 1.00 67.87 ? 153 PHE A CD1 1 ATOM 1209 C CD2 . PHE A 1 153 ? 31.333 4.162 -2.040 1.00 78.36 ? 153 PHE A CD2 1 ATOM 1210 C CE1 . PHE A 1 153 ? 30.261 4.084 0.527 1.00 43.65 ? 153 PHE A CE1 1 ATOM 1211 C CE2 . PHE A 1 153 ? 29.958 3.976 -1.881 1.00 65.18 ? 153 PHE A CE2 1 ATOM 1212 C CZ . PHE A 1 153 ? 29.434 3.938 -0.589 1.00 81.50 ? 153 PHE A CZ 1 ATOM 1213 N N . ARG A 1 154 ? 34.636 2.748 -3.366 1.00 20.81 ? 154 ARG A N 1 ATOM 1214 C CA . ARG A 1 154 ? 34.461 2.154 -4.657 1.00 20.71 ? 154 ARG A CA 1 ATOM 1215 C C . ARG A 1 154 ? 34.915 0.712 -4.735 1.00 31.59 ? 154 ARG A C 1 ATOM 1216 O O . ARG A 1 154 ? 34.216 -0.128 -5.251 1.00 30.68 ? 154 ARG A O 1 ATOM 1217 C CB . ARG A 1 154 ? 35.299 2.916 -5.677 1.00 24.90 ? 154 ARG A CB 1 ATOM 1218 C CG . ARG A 1 154 ? 35.053 2.408 -7.103 1.00 46.14 ? 154 ARG A CG 1 ATOM 1219 C CD . ARG A 1 154 ? 35.539 3.366 -8.188 1.00 53.44 ? 154 ARG A CD 1 ATOM 1220 N NE . ARG A 1 154 ? 36.975 3.598 -8.094 1.00 32.09 ? 154 ARG A NE 1 ATOM 1221 C CZ . ARG A 1 154 ? 37.891 2.737 -8.514 1.00 100.00 ? 154 ARG A CZ 1 ATOM 1222 N NH1 . ARG A 1 154 ? 37.561 1.574 -9.102 1.00 78.00 ? 154 ARG A NH1 1 ATOM 1223 N NH2 . ARG A 1 154 ? 39.177 3.065 -8.343 1.00 67.64 ? 154 ARG A NH2 1 ATOM 1224 N N . THR A 1 155 ? 36.122 0.464 -4.243 1.00 23.88 ? 155 THR A N 1 ATOM 1225 C CA . THR A 1 155 ? 36.781 -0.812 -4.306 1.00 25.58 ? 155 THR A CA 1 ATOM 1226 C C . THR A 1 155 ? 36.518 -1.797 -3.198 1.00 32.21 ? 155 THR A C 1 ATOM 1227 O O . THR A 1 155 ? 36.708 -2.981 -3.389 1.00 30.19 ? 155 THR A O 1 ATOM 1228 C CB . THR A 1 155 ? 38.297 -0.642 -4.514 1.00 25.10 ? 155 THR A CB 1 ATOM 1229 O OG1 . THR A 1 155 ? 38.933 -0.247 -3.320 1.00 24.71 ? 155 THR A OG1 1 ATOM 1230 C CG2 . THR A 1 155 ? 38.512 0.411 -5.577 1.00 23.74 ? 155 THR A CG2 1 ATOM 1231 N N . GLY A 1 156 ? 36.139 -1.315 -2.033 1.00 19.43 ? 156 GLY A N 1 ATOM 1232 C CA . GLY A 1 156 ? 35.934 -2.183 -0.926 1.00 16.14 ? 156 GLY A CA 1 ATOM 1233 C C . GLY A 1 156 ? 37.254 -2.797 -0.453 1.00 23.73 ? 156 GLY A C 1 ATOM 1234 O O . GLY A 1 156 ? 37.233 -3.860 0.146 1.00 22.47 ? 156 GLY A O 1 ATOM 1235 N N . THR A 1 157 ? 38.411 -2.135 -0.712 1.00 19.20 ? 157 THR A N 1 ATOM 1236 C CA . THR A 1 157 ? 39.731 -2.601 -0.217 1.00 18.17 ? 157 THR A CA 1 ATOM 1237 C C . THR A 1 157 ? 40.393 -1.439 0.507 1.00 17.17 ? 157 THR A C 1 ATOM 1238 O O . THR A 1 157 ? 39.943 -0.341 0.334 1.00 23.89 ? 157 THR A O 1 ATOM 1239 C CB . THR A 1 157 ? 40.687 -2.952 -1.370 1.00 30.02 ? 157 THR A CB 1 ATOM 1240 O OG1 . THR A 1 157 ? 40.995 -1.746 -2.037 1.00 33.97 ? 157 THR A OG1 1 ATOM 1241 C CG2 . THR A 1 157 ? 40.027 -3.919 -2.353 1.00 21.49 ? 157 THR A CG2 1 ATOM 1242 N N . TRP A 1 158 ? 41.491 -1.674 1.211 1.00 21.61 ? 158 TRP A N 1 ATOM 1243 C CA . TRP A 1 158 ? 42.225 -0.643 1.941 1.00 21.75 ? 158 TRP A CA 1 ATOM 1244 C C . TRP A 1 158 ? 43.417 -0.132 1.180 1.00 21.25 ? 158 TRP A C 1 ATOM 1245 O O . TRP A 1 158 ? 44.300 0.522 1.738 1.00 22.92 ? 158 TRP A O 1 ATOM 1246 C CB . TRP A 1 158 ? 42.798 -1.220 3.257 1.00 19.57 ? 158 TRP A CB 1 ATOM 1247 C CG . TRP A 1 158 ? 41.732 -1.612 4.245 1.00 16.20 ? 158 TRP A CG 1 ATOM 1248 C CD1 . TRP A 1 158 ? 41.431 -2.869 4.611 1.00 17.01 ? 158 TRP A CD1 1 ATOM 1249 C CD2 . TRP A 1 158 ? 40.851 -0.747 4.994 1.00 19.47 ? 158 TRP A CD2 1 ATOM 1250 N NE1 . TRP A 1 158 ? 40.380 -2.874 5.476 1.00 18.48 ? 158 TRP A NE1 1 ATOM 1251 C CE2 . TRP A 1 158 ? 40.014 -1.584 5.774 1.00 15.74 ? 158 TRP A CE2 1 ATOM 1252 C CE3 . TRP A 1 158 ? 40.710 0.634 5.128 1.00 19.15 ? 158 TRP A CE3 1 ATOM 1253 C CZ2 . TRP A 1 158 ? 39.061 -1.093 6.669 1.00 16.27 ? 158 TRP A CZ2 1 ATOM 1254 C CZ3 . TRP A 1 158 ? 39.732 1.099 5.998 1.00 18.78 ? 158 TRP A CZ3 1 ATOM 1255 C CH2 . TRP A 1 158 ? 38.925 0.260 6.771 1.00 16.78 ? 158 TRP A CH2 1 ATOM 1256 N N . ASP A 1 159 ? 43.468 -0.460 -0.082 1.00 19.67 ? 159 ASP A N 1 ATOM 1257 C CA . ASP A 1 159 ? 44.611 -0.059 -0.866 1.00 23.89 ? 159 ASP A CA 1 ATOM 1258 C C . ASP A 1 159 ? 45.062 1.385 -0.722 1.00 33.00 ? 159 ASP A C 1 ATOM 1259 O O . ASP A 1 159 ? 46.249 1.624 -0.586 1.00 25.30 ? 159 ASP A O 1 ATOM 1260 C CB . ASP A 1 159 ? 44.565 -0.559 -2.314 1.00 31.34 ? 159 ASP A CB 1 ATOM 1261 C CG . ASP A 1 159 ? 44.415 -2.062 -2.321 1.00 54.29 ? 159 ASP A CG 1 ATOM 1262 O OD1 . ASP A 1 159 ? 44.861 -2.794 -1.437 1.00 48.78 ? 159 ASP A OD1 1 ATOM 1263 O OD2 . ASP A 1 159 ? 43.727 -2.499 -3.348 1.00 64.76 ? 159 ASP A OD2 1 ATOM 1264 N N . ALA A 1 160 ? 44.108 2.333 -0.742 1.00 16.18 ? 160 ALA A N 1 ATOM 1265 C CA . ALA A 1 160 ? 44.397 3.745 -0.618 1.00 15.07 ? 160 ALA A CA 1 ATOM 1266 C C . ALA A 1 160 ? 45.078 4.049 0.682 1.00 20.79 ? 160 ALA A C 1 ATOM 1267 O O . ALA A 1 160 ? 45.739 5.058 0.840 1.00 22.25 ? 160 ALA A O 1 ATOM 1268 C CB . ALA A 1 160 ? 43.153 4.602 -0.797 1.00 26.44 ? 160 ALA A CB 1 ATOM 1269 N N . TYR A 1 161 ? 44.970 3.162 1.634 1.00 19.94 ? 161 TYR A N 1 ATOM 1270 C CA . TYR A 1 161 ? 45.634 3.514 2.841 1.00 16.16 ? 161 TYR A CA 1 ATOM 1271 C C . TYR A 1 161 ? 46.890 2.716 3.036 1.00 40.36 ? 161 TYR A C 1 ATOM 1272 O O . TYR A 1 161 ? 47.490 2.789 4.098 1.00 41.31 ? 161 TYR A O 1 ATOM 1273 C CB . TYR A 1 161 ? 44.720 3.268 4.024 1.00 13.99 ? 161 TYR A CB 1 ATOM 1274 C CG . TYR A 1 161 ? 43.674 4.312 4.103 1.00 12.57 ? 161 TYR A CG 1 ATOM 1275 C CD1 . TYR A 1 161 ? 42.500 4.130 3.386 1.00 14.25 ? 161 TYR A CD1 1 ATOM 1276 C CD2 . TYR A 1 161 ? 43.857 5.464 4.872 1.00 13.94 ? 161 TYR A CD2 1 ATOM 1277 C CE1 . TYR A 1 161 ? 41.471 5.062 3.476 1.00 15.01 ? 161 TYR A CE1 1 ATOM 1278 C CE2 . TYR A 1 161 ? 42.830 6.405 4.945 1.00 10.42 ? 161 TYR A CE2 1 ATOM 1279 C CZ . TYR A 1 161 ? 41.649 6.231 4.216 1.00 20.39 ? 161 TYR A CZ 1 ATOM 1280 O OH . TYR A 1 161 ? 40.603 7.165 4.293 1.00 11.65 ? 161 TYR A OH 1 ATOM 1281 N N . LYS A 1 162 ? 47.277 1.926 2.049 1.00 62.26 ? 162 LYS A N 1 ATOM 1282 C CA . LYS A 1 162 ? 48.477 1.123 2.213 1.00 54.27 ? 162 LYS A CA 1 ATOM 1283 C C . LYS A 1 162 ? 49.641 1.719 1.439 1.00 60.41 ? 162 LYS A C 1 ATOM 1284 O O . LYS A 1 162 ? 50.530 2.351 2.017 1.00 70.31 ? 162 LYS A O 1 ATOM 1285 C CB . LYS A 1 162 ? 48.215 -0.325 1.862 1.00 100.00 ? 162 LYS A CB 1 ATOM 1286 C CG . LYS A 1 162 ? 47.174 -0.938 2.789 1.00 94.67 ? 162 LYS A CG 1 ATOM 1287 C CD . LYS A 1 162 ? 46.039 -1.628 2.049 1.00 100.00 ? 162 LYS A CD 1 ATOM 1288 C CE . LYS A 1 162 ? 46.481 -2.314 0.767 1.00 100.00 ? 162 LYS A CE 1 ATOM 1289 N NZ . LYS A 1 162 ? 45.751 -3.572 0.513 1.00 98.79 ? 162 LYS A NZ 1 HETATM 1290 CL CL . CL B 2 . ? 43.020 16.286 2.253 1.00 13.71 ? 173 CL A CL 1 HETATM 1291 CL CL . CL C 2 . ? 31.919 15.523 23.871 0.50 17.64 ? 178 CL A CL 1 HETATM 1292 C C1 . BME D 3 . ? 32.002 -1.361 15.020 1.00 30.40 ? 901 BME A C1 1 HETATM 1293 C C2 . BME D 3 . ? 31.950 -1.062 13.537 1.00 44.74 ? 901 BME A C2 1 HETATM 1294 O O1 . BME D 3 . ? 33.164 -0.704 15.577 1.00 38.75 ? 901 BME A O1 1 HETATM 1295 S S2 . BME D 3 . ? 33.606 -1.290 12.888 1.00 49.45 ? 901 BME A S2 1 HETATM 1296 C C1 . BME E 3 . ? 33.696 -3.221 9.472 1.00 90.11 ? 902 BME A C1 1 HETATM 1297 C C2 . BME E 3 . ? 32.720 -2.159 10.015 1.00 47.76 ? 902 BME A C2 1 HETATM 1298 O O1 . BME E 3 . ? 34.924 -2.602 9.146 1.00 64.77 ? 902 BME A O1 1 HETATM 1299 S S2 . BME E 3 . ? 33.551 -0.796 10.888 1.00 98.43 ? 902 BME A S2 1 HETATM 1300 O O . HOH F 4 . ? 38.227 12.488 18.112 1.00 15.58 ? 171 HOH A O 1 HETATM 1301 O O . HOH F 4 . ? 35.181 19.239 3.240 1.00 54.39 ? 172 HOH A O 1 HETATM 1302 O O . HOH F 4 . ? 42.160 22.990 0.912 1.00 22.75 ? 174 HOH A O 1 HETATM 1303 O O . HOH F 4 . ? 41.358 1.973 0.032 1.00 26.56 ? 175 HOH A O 1 HETATM 1304 O O . HOH F 4 . ? 40.556 26.066 29.063 1.00 52.66 ? 176 HOH A O 1 HETATM 1305 O O . HOH F 4 . ? 33.065 -7.904 4.160 1.00 37.20 ? 177 HOH A O 1 HETATM 1306 O O . HOH F 4 . ? 40.367 13.079 19.813 1.00 15.19 ? 179 HOH A O 1 HETATM 1307 O O . HOH F 4 . ? 44.727 10.696 -1.966 1.00 26.91 ? 180 HOH A O 1 HETATM 1308 O O . HOH F 4 . ? 28.423 -7.084 5.032 1.00 29.49 ? 181 HOH A O 1 HETATM 1309 O O . HOH F 4 . ? 33.398 12.924 22.224 1.00 33.70 ? 182 HOH A O 1 HETATM 1310 O O . HOH F 4 . ? 34.331 11.461 28.594 1.00 35.61 ? 183 HOH A O 1 HETATM 1311 O O . HOH F 4 . ? 48.762 10.006 28.207 1.00 53.87 ? 184 HOH A O 1 HETATM 1312 O O . HOH F 4 . ? 31.050 5.450 22.986 1.00 49.35 ? 185 HOH A O 1 HETATM 1313 O O . HOH F 4 . ? 40.727 5.342 20.520 1.00 37.99 ? 186 HOH A O 1 HETATM 1314 O O . HOH F 4 . ? 44.675 -3.614 11.504 1.00 43.08 ? 187 HOH A O 1 HETATM 1315 O O . HOH F 4 . ? 39.291 22.821 -6.892 1.00 37.62 ? 188 HOH A O 1 HETATM 1316 O O . HOH F 4 . ? 50.659 18.067 19.251 1.00 51.93 ? 189 HOH A O 1 HETATM 1317 O O . HOH F 4 . ? 36.455 27.542 15.787 1.00 52.62 ? 190 HOH A O 1 HETATM 1318 O O . HOH F 4 . ? 37.026 29.847 14.159 1.00 44.16 ? 191 HOH A O 1 HETATM 1319 O O . HOH F 4 . ? 19.523 -2.381 3.078 1.00 33.27 ? 193 HOH A O 1 HETATM 1320 O O . HOH F 4 . ? 35.268 5.873 -11.554 1.00 61.07 ? 194 HOH A O 1 HETATM 1321 O O . HOH F 4 . ? 36.891 -1.259 10.611 1.00 23.12 ? 195 HOH A O 1 HETATM 1322 O O . HOH F 4 . ? 46.341 20.501 30.539 1.00 41.43 ? 196 HOH A O 1 HETATM 1323 O O . HOH F 4 . ? 24.682 12.397 -4.380 1.00 48.33 ? 197 HOH A O 1 HETATM 1324 O O . HOH F 4 . ? 31.055 25.745 28.121 1.00 31.11 ? 198 HOH A O 1 HETATM 1325 O O . HOH F 4 . ? 33.084 18.422 22.402 1.00 32.06 ? 200 HOH A O 1 HETATM 1326 O O . HOH F 4 . ? 29.640 8.138 22.191 1.00 29.44 ? 201 HOH A O 1 HETATM 1327 O O . HOH F 4 . ? 37.687 19.595 12.909 1.00 35.61 ? 203 HOH A O 1 HETATM 1328 O O . HOH F 4 . ? 39.927 18.672 11.287 1.00 48.54 ? 204 HOH A O 1 HETATM 1329 O O . HOH F 4 . ? 26.005 17.620 9.581 1.00 43.81 ? 206 HOH A O 1 HETATM 1330 O O . HOH F 4 . ? 41.085 16.595 8.543 1.00 54.10 ? 207 HOH A O 1 HETATM 1331 O O . HOH F 4 . ? 35.430 11.589 4.963 1.00 17.24 ? 208 HOH A O 1 HETATM 1332 O O . HOH F 4 . ? 35.210 -5.719 0.774 1.00 28.76 ? 210 HOH A O 1 HETATM 1333 O O . HOH F 4 . ? 46.529 9.992 -0.466 1.00 30.65 ? 211 HOH A O 1 HETATM 1334 O O . HOH F 4 . ? 25.419 -1.733 -1.416 1.00 32.45 ? 213 HOH A O 1 HETATM 1335 O O . HOH F 4 . ? 33.196 14.214 26.117 1.00 18.10 ? 215 HOH A O 1 HETATM 1336 O O . HOH F 4 . ? 36.251 9.635 -9.155 1.00 38.09 ? 216 HOH A O 1 HETATM 1337 O O . HOH F 4 . ? 33.347 -0.958 -9.541 1.00 46.27 ? 217 HOH A O 1 HETATM 1338 O O . HOH F 4 . ? 28.360 8.904 -11.900 1.00 48.78 ? 218 HOH A O 1 HETATM 1339 O O . HOH F 4 . ? 27.241 11.779 -11.344 1.00 31.46 ? 219 HOH A O 1 HETATM 1340 O O . HOH F 4 . ? 34.253 18.245 -8.639 1.00 52.24 ? 220 HOH A O 1 HETATM 1341 O O . HOH F 4 . ? 44.297 5.825 17.342 1.00 43.73 ? 221 HOH A O 1 HETATM 1342 O O . HOH F 4 . ? 29.658 25.479 17.606 1.00 43.78 ? 222 HOH A O 1 HETATM 1343 O O . HOH F 4 . ? 42.506 -4.618 12.650 1.00 29.34 ? 223 HOH A O 1 HETATM 1344 O O . HOH F 4 . ? 36.097 17.152 12.483 1.00 58.85 ? 224 HOH A O 1 HETATM 1345 O O . HOH F 4 . ? 34.137 15.944 13.179 1.00 54.62 ? 225 HOH A O 1 HETATM 1346 O O . HOH F 4 . ? 23.790 -2.540 10.497 1.00 56.00 ? 226 HOH A O 1 HETATM 1347 O O . HOH F 4 . ? 49.084 7.092 11.542 1.00 41.08 ? 227 HOH A O 1 HETATM 1348 O O . HOH F 4 . ? 42.193 17.064 11.661 1.00 46.79 ? 229 HOH A O 1 HETATM 1349 O O . HOH F 4 . ? 42.835 -4.702 1.335 1.00 42.57 ? 231 HOH A O 1 HETATM 1350 O O . HOH F 4 . ? 29.999 0.545 -11.596 1.00 47.53 ? 235 HOH A O 1 HETATM 1351 O O . HOH F 4 . ? 46.695 19.279 12.012 1.00 60.28 ? 236 HOH A O 1 HETATM 1352 O O . HOH F 4 . ? 40.638 16.266 6.135 1.00 49.49 ? 237 HOH A O 1 HETATM 1353 O O . HOH F 4 . ? 35.445 -2.273 -7.504 1.00 38.45 ? 238 HOH A O 1 HETATM 1354 O O . HOH F 4 . ? 36.100 12.842 28.338 1.00 32.70 ? 239 HOH A O 1 HETATM 1355 O O . HOH F 4 . ? 43.793 5.331 25.367 1.00 33.44 ? 240 HOH A O 1 HETATM 1356 O O . HOH F 4 . ? 25.595 10.371 17.290 1.00 57.32 ? 242 HOH A O 1 HETATM 1357 O O . HOH F 4 . ? 47.059 4.239 11.582 1.00 39.48 ? 244 HOH A O 1 HETATM 1358 O O . HOH F 4 . ? 47.404 13.727 2.944 1.00 52.36 ? 245 HOH A O 1 HETATM 1359 O O . HOH F 4 . ? 30.641 16.068 20.205 1.00 52.22 ? 246 HOH A O 1 HETATM 1360 O O . HOH F 4 . ? 37.776 9.914 -7.492 1.00 32.97 ? 249 HOH A O 1 HETATM 1361 O O . HOH F 4 . ? 33.944 13.873 -11.028 1.00 57.50 ? 251 HOH A O 1 HETATM 1362 O O . HOH F 4 . ? 18.539 5.894 1.226 1.00 55.72 ? 253 HOH A O 1 HETATM 1363 O O . HOH F 4 . ? 37.027 15.489 10.674 1.00 36.05 ? 256 HOH A O 1 HETATM 1364 O O . HOH F 4 . ? 46.409 7.131 18.177 1.00 62.16 ? 257 HOH A O 1 HETATM 1365 O O . HOH F 4 . ? 46.745 10.911 30.622 1.00 66.92 ? 260 HOH A O 1 HETATM 1366 O O . HOH F 4 . ? 37.911 7.080 -7.814 1.00 48.46 ? 261 HOH A O 1 HETATM 1367 O O . HOH F 4 . ? 44.369 16.963 8.989 1.00 66.06 ? 263 HOH A O 1 HETATM 1368 O O . HOH F 4 . ? 34.261 15.571 15.935 1.00 50.07 ? 266 HOH A O 1 HETATM 1369 O O . HOH F 4 . ? 44.414 21.972 9.960 1.00 43.40 ? 269 HOH A O 1 HETATM 1370 O O . HOH F 4 . ? 30.028 18.515 -0.090 1.00 24.37 ? 270 HOH A O 1 HETATM 1371 O O . HOH F 4 . ? 31.235 12.046 15.289 1.00 32.21 ? 274 HOH A O 1 HETATM 1372 O O . HOH F 4 . ? 34.156 -4.306 -5.931 1.00 58.46 ? 277 HOH A O 1 HETATM 1373 O O . HOH F 4 . ? 41.260 25.963 31.231 1.00 47.35 ? 278 HOH A O 1 HETATM 1374 O O . HOH F 4 . ? 32.683 17.678 18.605 1.00 49.96 ? 280 HOH A O 1 HETATM 1375 O O . HOH F 4 . ? 32.050 20.539 21.035 1.00 43.31 ? 281 HOH A O 1 HETATM 1376 O O . HOH F 4 . ? 32.781 20.175 24.421 1.00 48.26 ? 282 HOH A O 1 HETATM 1377 O O . HOH F 4 . ? 44.557 3.962 16.050 1.00 44.96 ? 283 HOH A O 1 HETATM 1378 O O . HOH F 4 . ? 43.442 16.101 14.617 1.00 51.21 ? 285 HOH A O 1 HETATM 1379 O O . HOH F 4 . ? 50.133 16.749 27.302 1.00 60.05 ? 286 HOH A O 1 HETATM 1380 O O . HOH F 4 . ? 43.960 -1.206 15.465 1.00 38.19 ? 288 HOH A O 1 HETATM 1381 O O . HOH F 4 . ? 20.973 -6.556 5.152 1.00 49.90 ? 290 HOH A O 1 HETATM 1382 O O . HOH F 4 . ? 23.694 -5.954 -0.115 1.00 24.32 ? 291 HOH A O 1 HETATM 1383 O O . HOH F 4 . ? 47.543 1.529 10.496 1.00 54.83 ? 294 HOH A O 1 HETATM 1384 O O . HOH F 4 . ? 47.069 3.738 14.628 1.00 47.75 ? 295 HOH A O 1 HETATM 1385 O O . HOH F 4 . ? 33.124 13.531 14.805 1.00 32.22 ? 299 HOH A O 1 HETATM 1386 O O . HOH F 4 . ? 36.863 19.574 -9.785 1.00 59.28 ? 300 HOH A O 1 HETATM 1387 O O . HOH F 4 . ? 19.752 5.090 -1.343 1.00 66.90 ? 301 HOH A O 1 HETATM 1388 O O . HOH F 4 . ? 18.131 -1.637 6.769 1.00 59.38 ? 302 HOH A O 1 HETATM 1389 O O . HOH F 4 . ? 32.676 19.814 3.144 1.00 38.55 ? 303 HOH A O 1 HETATM 1390 O O . HOH F 4 . ? 33.994 19.532 5.351 1.00 61.94 ? 314 HOH A O 1 HETATM 1391 O O . HOH F 4 . ? 49.928 13.335 13.059 1.00 52.52 ? 315 HOH A O 1 HETATM 1392 O O . HOH F 4 . ? 37.642 18.862 7.324 1.00 52.28 ? 321 HOH A O 1 HETATM 1393 O O . HOH F 4 . ? 49.693 21.104 18.423 1.00 65.63 ? 322 HOH A O 1 HETATM 1394 O O . HOH F 4 . ? 46.795 26.249 23.999 1.00 68.09 ? 401 HOH A O 1 HETATM 1395 O O . HOH F 4 . ? 18.262 -3.812 5.251 1.00 50.28 ? 402 HOH A O 1 HETATM 1396 O O . HOH F 4 . ? 29.890 23.235 20.248 1.00 58.89 ? 403 HOH A O 1 HETATM 1397 O O . HOH F 4 . ? 30.302 22.474 17.175 1.00 54.87 ? 404 HOH A O 1 HETATM 1398 O O . HOH F 4 . ? 44.072 19.956 35.435 1.00 52.21 ? 405 HOH A O 1 HETATM 1399 O O . HOH F 4 . ? 38.400 12.186 27.438 1.00 54.82 ? 406 HOH A O 1 HETATM 1400 O O . HOH F 4 . ? 44.205 -5.786 -2.398 1.00 58.22 ? 407 HOH A O 1 HETATM 1401 O O . HOH F 4 . ? 33.886 20.758 33.647 1.00 44.01 ? 408 HOH A O 1 HETATM 1402 O O . HOH F 4 . ? 46.214 11.900 -4.147 1.00 53.79 ? 409 HOH A O 1 HETATM 1403 O O . HOH F 4 . ? 29.253 18.992 2.911 1.00 52.34 ? 410 HOH A O 1 HETATM 1404 O O . HOH F 4 . ? 28.404 1.677 18.457 1.00 59.41 ? 411 HOH A O 1 HETATM 1405 O O . HOH F 4 . ? 51.753 19.512 21.483 1.00 61.35 ? 412 HOH A O 1 # loop_ _pdbx_poly_seq_scheme.asym_id _pdbx_poly_seq_scheme.entity_id _pdbx_poly_seq_scheme.seq_id _pdbx_poly_seq_scheme.mon_id _pdbx_poly_seq_scheme.ndb_seq_num _pdbx_poly_seq_scheme.pdb_seq_num _pdbx_poly_seq_scheme.auth_seq_num _pdbx_poly_seq_scheme.pdb_mon_id _pdbx_poly_seq_scheme.auth_mon_id _pdbx_poly_seq_scheme.pdb_strand_id _pdbx_poly_seq_scheme.pdb_ins_code _pdbx_poly_seq_scheme.hetero A 1 1 MET 1 1 1 MET MET A . n A 1 2 ASN 2 2 2 ASN ASN A . n A 1 3 ILE 3 3 3 ILE ILE A . n A 1 4 PHE 4 4 4 PHE PHE A . n A 1 5 GLU 5 5 5 GLU GLU A . n A 1 6 MET 6 6 6 MET MET A . n A 1 7 LEU 7 7 7 LEU LEU A . n A 1 8 ARG 8 8 8 ARG ARG A . n A 1 9 ILE 9 9 9 ILE ILE A . n A 1 10 ASP 10 10 10 ASP ASP A . n A 1 11 GLU 11 11 11 GLU GLU A . n A 1 12 GLY 12 12 12 GLY GLY A . n A 1 13 LEU 13 13 13 LEU LEU A . n A 1 14 ARG 14 14 14 ARG ARG A . n A 1 15 LEU 15 15 15 LEU LEU A . n A 1 16 LYS 16 16 16 LYS LYS A . n A 1 17 ILE 17 17 17 ILE ILE A . n A 1 18 TYR 18 18 18 TYR TYR A . n A 1 19 LYS 19 19 19 LYS LYS A . n A 1 20 ASP 20 20 20 ASP ASP A . n A 1 21 THR 21 21 21 THR THR A . n A 1 22 GLU 22 22 22 GLU GLU A . n A 1 23 GLY 23 23 23 GLY GLY A . n A 1 24 TYR 24 24 24 TYR TYR A . n A 1 25 TYR 25 25 25 TYR TYR A . n A 1 26 THR 26 26 26 THR THR A . n A 1 27 ILE 27 27 27 ILE ILE A . n A 1 28 GLY 28 28 28 GLY GLY A . n A 1 29 ILE 29 29 29 ILE ILE A . n A 1 30 GLY 30 30 30 GLY GLY A . n A 1 31 HIS 31 31 31 HIS HIS A . n A 1 32 LEU 32 32 32 LEU LEU A . n A 1 33 LEU 33 33 33 LEU LEU A . n A 1 34 THR 34 34 34 THR THR A . n A 1 35 LYS 35 35 35 LYS LYS A . n A 1 36 SER 36 36 36 SER SER A . n A 1 37 PRO 37 37 37 PRO PRO A . n A 1 38 SER 38 38 38 SER SER A . n A 1 39 LEU 39 39 39 LEU LEU A . n A 1 40 ASN 40 40 40 ASN ASN A . n A 1 41 ALA 41 41 41 ALA ALA A . n A 1 42 ALA 42 42 42 ALA ALA A . n A 1 43 LYS 43 43 43 LYS LYS A . n A 1 44 SER 44 44 44 SER SER A . n A 1 45 GLU 45 45 45 GLU GLU A . n A 1 46 LEU 46 46 46 LEU LEU A . n A 1 47 ASP 47 47 47 ASP ASP A . n A 1 48 LYS 48 48 48 LYS LYS A . n A 1 49 ALA 49 49 49 ALA ALA A . n A 1 50 ILE 50 50 50 ILE ILE A . n A 1 51 GLY 51 51 51 GLY GLY A . n A 1 52 ARG 52 52 52 ARG ARG A . n A 1 53 ASN 53 53 53 ASN ASN A . n A 1 54 THR 54 54 54 THR THR A . n A 1 55 ASN 55 55 55 ASN ASN A . n A 1 56 GLY 56 56 56 GLY GLY A . n A 1 57 VAL 57 57 57 VAL VAL A . n A 1 58 ILE 58 58 58 ILE ILE A . n A 1 59 THR 59 59 59 THR THR A . n A 1 60 LYS 60 60 60 LYS LYS A . n A 1 61 ASP 61 61 61 ASP ASP A . n A 1 62 GLU 62 62 62 GLU GLU A . n A 1 63 ALA 63 63 63 ALA ALA A . n A 1 64 GLU 64 64 64 GLU GLU A . n A 1 65 LYS 65 65 65 LYS LYS A . n A 1 66 LEU 66 66 66 LEU LEU A . n A 1 67 PHE 67 67 67 PHE PHE A . n A 1 68 ASN 68 68 68 ASN ASN A . n A 1 69 GLN 69 69 69 GLN GLN A . n A 1 70 ASP 70 70 70 ASP ASP A . n A 1 71 VAL 71 71 71 VAL VAL A . n A 1 72 ASP 72 72 72 ASP ASP A . n A 1 73 ALA 73 73 73 ALA ALA A . n A 1 74 ALA 74 74 74 ALA ALA A . n A 1 75 VAL 75 75 75 VAL VAL A . n A 1 76 ARG 76 76 76 ARG ARG A . n A 1 77 GLY 77 77 77 GLY GLY A . n A 1 78 ILE 78 78 78 ILE ILE A . n A 1 79 LEU 79 79 79 LEU LEU A . n A 1 80 ARG 80 80 80 ARG ARG A . n A 1 81 ASN 81 81 81 ASN ASN A . n A 1 82 ALA 82 82 82 ALA ALA A . n A 1 83 LYS 83 83 83 LYS LYS A . n A 1 84 LEU 84 84 84 LEU LEU A . n A 1 85 LYS 85 85 85 LYS LYS A . n A 1 86 PRO 86 86 86 PRO PRO A . n A 1 87 VAL 87 87 87 VAL VAL A . n A 1 88 TYR 88 88 88 TYR TYR A . n A 1 89 ASP 89 89 89 ASP ASP A . n A 1 90 SER 90 90 90 SER SER A . n A 1 91 LEU 91 91 91 LEU LEU A . n A 1 92 ASP 92 92 92 ASP ASP A . n A 1 93 ALA 93 93 93 ALA ALA A . n A 1 94 VAL 94 94 94 VAL VAL A . n A 1 95 ARG 95 95 95 ARG ARG A . n A 1 96 ARG 96 96 96 ARG ARG A . n A 1 97 ALA 97 97 97 ALA ALA A . n A 1 98 ALA 98 98 98 ALA ALA A . n A 1 99 LEU 99 99 99 LEU LEU A . n A 1 100 ILE 100 100 100 ILE ILE A . n A 1 101 ASN 101 101 101 ASN ASN A . n A 1 102 MET 102 102 102 MET MET A . n A 1 103 VAL 103 103 103 VAL VAL A . n A 1 104 PHE 104 104 104 PHE PHE A . n A 1 105 GLN 105 105 105 GLN GLN A . n A 1 106 MET 106 106 106 MET MET A . n A 1 107 GLY 107 107 107 GLY GLY A . n A 1 108 GLU 108 108 108 GLU GLU A . n A 1 109 THR 109 109 109 THR THR A . n A 1 110 GLY 110 110 110 GLY GLY A . n A 1 111 VAL 111 111 111 VAL VAL A . n A 1 112 ALA 112 112 112 ALA ALA A . n A 1 113 GLY 113 113 113 GLY GLY A . n A 1 114 PHE 114 114 114 PHE PHE A . n A 1 115 THR 115 115 115 THR THR A . n A 1 116 ASN 116 116 116 ASN ASN A . n A 1 117 SER 117 117 117 SER SER A . n A 1 118 LEU 118 118 118 LEU LEU A . n A 1 119 ARG 119 119 119 ARG ARG A . n A 1 120 MET 120 120 120 MET MET A . n A 1 121 ALA 121 121 121 ALA ALA A . n A 1 122 GLN 122 122 122 GLN GLN A . n A 1 123 GLN 123 123 123 GLN GLN A . n A 1 124 LYS 124 124 124 LYS LYS A . n A 1 125 ARG 125 125 125 ARG ARG A . n A 1 126 TRP 126 126 126 TRP TRP A . n A 1 127 ASP 127 127 127 ASP ASP A . n A 1 128 GLU 128 128 128 GLU GLU A . n A 1 129 ALA 129 129 129 ALA ALA A . n A 1 130 ALA 130 130 130 ALA ALA A . n A 1 131 VAL 131 131 131 VAL VAL A . n A 1 132 ASN 132 132 132 ASN ASN A . n A 1 133 LEU 133 133 133 LEU LEU A . n A 1 134 ALA 134 134 134 ALA ALA A . n A 1 135 LYS 135 135 135 LYS LYS A . n A 1 136 SER 136 136 136 SER SER A . n A 1 137 ARG 137 137 137 ARG ARG A . n A 1 138 TRP 138 138 138 TRP TRP A . n A 1 139 TYR 139 139 139 TYR TYR A . n A 1 140 ASN 140 140 140 ASN ASN A . n A 1 141 GLN 141 141 141 GLN GLN A . n A 1 142 THR 142 142 142 THR THR A . n A 1 143 PRO 143 143 143 PRO PRO A . n A 1 144 ASN 144 144 144 ASN ASN A . n A 1 145 ARG 145 145 145 ARG ARG A . n A 1 146 ALA 146 146 146 ALA ALA A . n A 1 147 LYS 147 147 147 LYS LYS A . n A 1 148 ARG 148 148 148 ARG ARG A . n A 1 149 VAL 149 149 149 VAL VAL A . n A 1 150 ILE 150 150 150 ILE ILE A . n A 1 151 THR 151 151 151 THR THR A . n A 1 152 THR 152 152 152 THR THR A . n A 1 153 PHE 153 153 153 PHE PHE A . n A 1 154 ARG 154 154 154 ARG ARG A . n A 1 155 THR 155 155 155 THR THR A . n A 1 156 GLY 156 156 156 GLY GLY A . n A 1 157 THR 157 157 157 THR THR A . n A 1 158 TRP 158 158 158 TRP TRP A . n A 1 159 ASP 159 159 159 ASP ASP A . n A 1 160 ALA 160 160 160 ALA ALA A . n A 1 161 TYR 161 161 161 TYR TYR A . n A 1 162 LYS 162 162 162 LYS LYS A . n A 1 163 ASN 163 163 ? ? ? A . n A 1 164 LEU 164 164 ? ? ? A . n # loop_ _pdbx_nonpoly_scheme.asym_id _pdbx_nonpoly_scheme.entity_id _pdbx_nonpoly_scheme.mon_id _pdbx_nonpoly_scheme.ndb_seq_num _pdbx_nonpoly_scheme.pdb_seq_num _pdbx_nonpoly_scheme.auth_seq_num _pdbx_nonpoly_scheme.pdb_mon_id _pdbx_nonpoly_scheme.auth_mon_id _pdbx_nonpoly_scheme.pdb_strand_id _pdbx_nonpoly_scheme.pdb_ins_code B 2 CL 1 173 173 CL CL A . C 2 CL 1 178 178 CL CL A . D 3 BME 1 901 901 BME BME A . E 3 BME 1 902 902 BME BME A . F 4 HOH 1 171 171 HOH HOH A . F 4 HOH 2 172 172 HOH HOH A . F 4 HOH 3 174 174 HOH HOH A . F 4 HOH 4 175 175 HOH HOH A . F 4 HOH 5 176 176 HOH HOH A . F 4 HOH 6 177 177 HOH HOH A . F 4 HOH 7 179 179 HOH HOH A . F 4 HOH 8 180 180 HOH HOH A . F 4 HOH 9 181 181 HOH HOH A . F 4 HOH 10 182 182 HOH HOH A . F 4 HOH 11 183 183 HOH HOH A . F 4 HOH 12 184 184 HOH HOH A . F 4 HOH 13 185 185 HOH HOH A . F 4 HOH 14 186 186 HOH HOH A . F 4 HOH 15 187 187 HOH HOH A . F 4 HOH 16 188 188 HOH HOH A . F 4 HOH 17 189 189 HOH HOH A . F 4 HOH 18 190 190 HOH HOH A . F 4 HOH 19 191 191 HOH HOH A . F 4 HOH 20 193 193 HOH HOH A . F 4 HOH 21 194 194 HOH HOH A . F 4 HOH 22 195 195 HOH HOH A . F 4 HOH 23 196 196 HOH HOH A . F 4 HOH 24 197 197 HOH HOH A . F 4 HOH 25 198 198 HOH HOH A . F 4 HOH 26 200 200 HOH HOH A . F 4 HOH 27 201 201 HOH HOH A . F 4 HOH 28 203 203 HOH HOH A . F 4 HOH 29 204 204 HOH HOH A . F 4 HOH 30 206 206 HOH HOH A . F 4 HOH 31 207 207 HOH HOH A . F 4 HOH 32 208 208 HOH HOH A . F 4 HOH 33 210 210 HOH HOH A . F 4 HOH 34 211 211 HOH HOH A . F 4 HOH 35 213 213 HOH HOH A . F 4 HOH 36 215 215 HOH HOH A . F 4 HOH 37 216 216 HOH HOH A . F 4 HOH 38 217 217 HOH HOH A . F 4 HOH 39 218 218 HOH HOH A . F 4 HOH 40 219 219 HOH HOH A . F 4 HOH 41 220 220 HOH HOH A . F 4 HOH 42 221 221 HOH HOH A . F 4 HOH 43 222 222 HOH HOH A . F 4 HOH 44 223 223 HOH HOH A . F 4 HOH 45 224 224 HOH HOH A . F 4 HOH 46 225 225 HOH HOH A . F 4 HOH 47 226 226 HOH HOH A . F 4 HOH 48 227 227 HOH HOH A . F 4 HOH 49 229 229 HOH HOH A . F 4 HOH 50 231 231 HOH HOH A . F 4 HOH 51 235 235 HOH HOH A . F 4 HOH 52 236 236 HOH HOH A . F 4 HOH 53 237 237 HOH HOH A . F 4 HOH 54 238 238 HOH HOH A . F 4 HOH 55 239 239 HOH HOH A . F 4 HOH 56 240 240 HOH HOH A . F 4 HOH 57 242 242 HOH HOH A . F 4 HOH 58 244 244 HOH HOH A . F 4 HOH 59 245 245 HOH HOH A . F 4 HOH 60 246 246 HOH HOH A . F 4 HOH 61 249 249 HOH HOH A . F 4 HOH 62 251 251 HOH HOH A . F 4 HOH 63 253 253 HOH HOH A . F 4 HOH 64 256 256 HOH HOH A . F 4 HOH 65 257 257 HOH HOH A . F 4 HOH 66 260 260 HOH HOH A . F 4 HOH 67 261 261 HOH HOH A . F 4 HOH 68 263 263 HOH HOH A . F 4 HOH 69 266 266 HOH HOH A . F 4 HOH 70 269 269 HOH HOH A . F 4 HOH 71 270 270 HOH HOH A . F 4 HOH 72 274 274 HOH HOH A . F 4 HOH 73 277 277 HOH HOH A . F 4 HOH 74 278 278 HOH HOH A . F 4 HOH 75 280 280 HOH HOH A . F 4 HOH 76 281 281 HOH HOH A . F 4 HOH 77 282 282 HOH HOH A . F 4 HOH 78 283 283 HOH HOH A . F 4 HOH 79 285 285 HOH HOH A . F 4 HOH 80 286 286 HOH HOH A . F 4 HOH 81 288 288 HOH HOH A . F 4 HOH 82 290 290 HOH HOH A . F 4 HOH 83 291 291 HOH HOH A . F 4 HOH 84 294 294 HOH HOH A . F 4 HOH 85 295 295 HOH HOH A . F 4 HOH 86 299 299 HOH HOH A . F 4 HOH 87 300 300 HOH HOH A . F 4 HOH 88 301 301 HOH HOH A . F 4 HOH 89 302 302 HOH HOH A . F 4 HOH 90 303 303 HOH HOH A . F 4 HOH 91 314 314 HOH HOH A . F 4 HOH 92 315 315 HOH HOH A . F 4 HOH 93 321 321 HOH HOH A . F 4 HOH 94 322 322 HOH HOH A . F 4 HOH 95 401 401 HOH HOH A . F 4 HOH 96 402 402 HOH HOH A . F 4 HOH 97 403 403 HOH HOH A . F 4 HOH 98 404 404 HOH HOH A . F 4 HOH 99 405 405 HOH HOH A . F 4 HOH 100 406 406 HOH HOH A . F 4 HOH 101 407 407 HOH HOH A . F 4 HOH 102 408 408 HOH HOH A . F 4 HOH 103 409 409 HOH HOH A . F 4 HOH 104 410 410 HOH HOH A . F 4 HOH 105 411 411 HOH HOH A . F 4 HOH 106 412 412 HOH HOH A . # _pdbx_struct_assembly.id 1 _pdbx_struct_assembly.details author_defined_assembly _pdbx_struct_assembly.method_details ? _pdbx_struct_assembly.oligomeric_details monomeric _pdbx_struct_assembly.oligomeric_count 1 # _pdbx_struct_assembly_gen.assembly_id 1 _pdbx_struct_assembly_gen.oper_expression 1 _pdbx_struct_assembly_gen.asym_id_list A,B,C,D,E,F # _pdbx_struct_oper_list.id 1 _pdbx_struct_oper_list.type 'identity operation' _pdbx_struct_oper_list.name 1_555 _pdbx_struct_oper_list.symmetry_operation x,y,z _pdbx_struct_oper_list.matrix[1][1] 1.0000000000 _pdbx_struct_oper_list.matrix[1][2] 0.0000000000 _pdbx_struct_oper_list.matrix[1][3] 0.0000000000 _pdbx_struct_oper_list.vector[1] 0.0000000000 _pdbx_struct_oper_list.matrix[2][1] 0.0000000000 _pdbx_struct_oper_list.matrix[2][2] 1.0000000000 _pdbx_struct_oper_list.matrix[2][3] 0.0000000000 _pdbx_struct_oper_list.vector[2] 0.0000000000 _pdbx_struct_oper_list.matrix[3][1] 0.0000000000 _pdbx_struct_oper_list.matrix[3][2] 0.0000000000 _pdbx_struct_oper_list.matrix[3][3] 1.0000000000 _pdbx_struct_oper_list.vector[3] 0.0000000000 # loop_ _pdbx_audit_revision_history.ordinal _pdbx_audit_revision_history.data_content_type _pdbx_audit_revision_history.major_revision _pdbx_audit_revision_history.minor_revision _pdbx_audit_revision_history.revision_date 1 'Structure model' 1 0 1996-03-08 2 'Structure model' 1 1 2008-03-24 3 'Structure model' 1 2 2011-07-13 4 'Structure model' 1 3 2017-11-29 # _pdbx_audit_revision_details.ordinal 1 _pdbx_audit_revision_details.revision_ordinal 1 _pdbx_audit_revision_details.data_content_type 'Structure model' _pdbx_audit_revision_details.provider repository _pdbx_audit_revision_details.type 'Initial release' _pdbx_audit_revision_details.description ? # loop_ _pdbx_audit_revision_group.ordinal _pdbx_audit_revision_group.revision_ordinal _pdbx_audit_revision_group.data_content_type _pdbx_audit_revision_group.group 1 2 'Structure model' 'Version format compliance' 2 3 'Structure model' 'Version format compliance' 3 4 'Structure model' 'Derived calculations' 4 4 'Structure model' Other # loop_ _pdbx_audit_revision_category.ordinal _pdbx_audit_revision_category.revision_ordinal _pdbx_audit_revision_category.data_content_type _pdbx_audit_revision_category.category 1 4 'Structure model' pdbx_database_status 2 4 'Structure model' struct_conf 3 4 'Structure model' struct_conf_type # _pdbx_audit_revision_item.ordinal 1 _pdbx_audit_revision_item.revision_ordinal 4 _pdbx_audit_revision_item.data_content_type 'Structure model' _pdbx_audit_revision_item.item '_pdbx_database_status.process_site' # loop_ _software.name _software.classification _software.version _software.citation_id _software.pdbx_ordinal TNT refinement . ? 1 XUONG-HAMLIN 'data reduction' '(DETECTOR SYSTEM)' ? 2 # _pdbx_validate_close_contact.id 1 _pdbx_validate_close_contact.PDB_model_num 1 _pdbx_validate_close_contact.auth_atom_id_1 S2 _pdbx_validate_close_contact.auth_asym_id_1 A _pdbx_validate_close_contact.auth_comp_id_1 BME _pdbx_validate_close_contact.auth_seq_id_1 901 _pdbx_validate_close_contact.PDB_ins_code_1 ? _pdbx_validate_close_contact.label_alt_id_1 ? _pdbx_validate_close_contact.auth_atom_id_2 S2 _pdbx_validate_close_contact.auth_asym_id_2 A _pdbx_validate_close_contact.auth_comp_id_2 BME _pdbx_validate_close_contact.auth_seq_id_2 902 _pdbx_validate_close_contact.PDB_ins_code_2 ? _pdbx_validate_close_contact.label_alt_id_2 ? _pdbx_validate_close_contact.dist 2.06 # _pdbx_validate_symm_contact.id 1 _pdbx_validate_symm_contact.PDB_model_num 1 _pdbx_validate_symm_contact.auth_atom_id_1 O1 _pdbx_validate_symm_contact.auth_asym_id_1 A _pdbx_validate_symm_contact.auth_comp_id_1 BME _pdbx_validate_symm_contact.auth_seq_id_1 901 _pdbx_validate_symm_contact.PDB_ins_code_1 ? _pdbx_validate_symm_contact.label_alt_id_1 ? _pdbx_validate_symm_contact.site_symmetry_1 1_555 _pdbx_validate_symm_contact.auth_atom_id_2 O1 _pdbx_validate_symm_contact.auth_asym_id_2 A _pdbx_validate_symm_contact.auth_comp_id_2 BME _pdbx_validate_symm_contact.auth_seq_id_2 901 _pdbx_validate_symm_contact.PDB_ins_code_2 ? _pdbx_validate_symm_contact.label_alt_id_2 ? _pdbx_validate_symm_contact.site_symmetry_2 5_555 _pdbx_validate_symm_contact.dist 1.64 # loop_ _pdbx_validate_rmsd_bond.id _pdbx_validate_rmsd_bond.PDB_model_num _pdbx_validate_rmsd_bond.auth_atom_id_1 _pdbx_validate_rmsd_bond.auth_asym_id_1 _pdbx_validate_rmsd_bond.auth_comp_id_1 _pdbx_validate_rmsd_bond.auth_seq_id_1 _pdbx_validate_rmsd_bond.PDB_ins_code_1 _pdbx_validate_rmsd_bond.label_alt_id_1 _pdbx_validate_rmsd_bond.auth_atom_id_2 _pdbx_validate_rmsd_bond.auth_asym_id_2 _pdbx_validate_rmsd_bond.auth_comp_id_2 _pdbx_validate_rmsd_bond.auth_seq_id_2 _pdbx_validate_rmsd_bond.PDB_ins_code_2 _pdbx_validate_rmsd_bond.label_alt_id_2 _pdbx_validate_rmsd_bond.bond_value _pdbx_validate_rmsd_bond.bond_target_value _pdbx_validate_rmsd_bond.bond_deviation _pdbx_validate_rmsd_bond.bond_standard_deviation _pdbx_validate_rmsd_bond.linker_flag 1 1 CD A GLU 22 ? ? OE2 A GLU 22 ? ? 1.323 1.252 0.071 0.011 N 2 1 CD A GLU 128 ? ? OE1 A GLU 128 ? ? 1.319 1.252 0.067 0.011 N # loop_ _pdbx_validate_rmsd_angle.id _pdbx_validate_rmsd_angle.PDB_model_num _pdbx_validate_rmsd_angle.auth_atom_id_1 _pdbx_validate_rmsd_angle.auth_asym_id_1 _pdbx_validate_rmsd_angle.auth_comp_id_1 _pdbx_validate_rmsd_angle.auth_seq_id_1 _pdbx_validate_rmsd_angle.PDB_ins_code_1 _pdbx_validate_rmsd_angle.label_alt_id_1 _pdbx_validate_rmsd_angle.auth_atom_id_2 _pdbx_validate_rmsd_angle.auth_asym_id_2 _pdbx_validate_rmsd_angle.auth_comp_id_2 _pdbx_validate_rmsd_angle.auth_seq_id_2 _pdbx_validate_rmsd_angle.PDB_ins_code_2 _pdbx_validate_rmsd_angle.label_alt_id_2 _pdbx_validate_rmsd_angle.auth_atom_id_3 _pdbx_validate_rmsd_angle.auth_asym_id_3 _pdbx_validate_rmsd_angle.auth_comp_id_3 _pdbx_validate_rmsd_angle.auth_seq_id_3 _pdbx_validate_rmsd_angle.PDB_ins_code_3 _pdbx_validate_rmsd_angle.label_alt_id_3 _pdbx_validate_rmsd_angle.angle_value _pdbx_validate_rmsd_angle.angle_target_value _pdbx_validate_rmsd_angle.angle_deviation _pdbx_validate_rmsd_angle.angle_standard_deviation _pdbx_validate_rmsd_angle.linker_flag 1 1 CB A ASP 47 ? ? CG A ASP 47 ? ? OD1 A ASP 47 ? ? 125.81 118.30 7.51 0.90 N 2 1 CB A ASP 47 ? ? CG A ASP 47 ? ? OD2 A ASP 47 ? ? 110.47 118.30 -7.83 0.90 N 3 1 CB A ASP 61 ? ? CG A ASP 61 ? ? OD2 A ASP 61 ? ? 112.32 118.30 -5.98 0.90 N 4 1 CB A ASP 72 ? ? CG A ASP 72 ? ? OD1 A ASP 72 ? ? 124.06 118.30 5.76 0.90 N 5 1 NE A ARG 80 ? ? CZ A ARG 80 ? ? NH1 A ARG 80 ? ? 123.70 120.30 3.40 0.50 N 6 1 CB A ASP 89 ? ? CG A ASP 89 ? ? OD1 A ASP 89 ? ? 123.72 118.30 5.42 0.90 N 7 1 CB A ASP 89 ? ? CG A ASP 89 ? ? OD2 A ASP 89 ? ? 112.15 118.30 -6.15 0.90 N 8 1 CB A ASP 92 ? ? CG A ASP 92 ? ? OD1 A ASP 92 ? ? 112.49 118.30 -5.81 0.90 N 9 1 CB A ASP 159 ? ? CG A ASP 159 ? ? OD2 A ASP 159 ? ? 112.79 118.30 -5.51 0.90 N # loop_ _pdbx_validate_torsion.id _pdbx_validate_torsion.PDB_model_num _pdbx_validate_torsion.auth_comp_id _pdbx_validate_torsion.auth_asym_id _pdbx_validate_torsion.auth_seq_id _pdbx_validate_torsion.PDB_ins_code _pdbx_validate_torsion.label_alt_id _pdbx_validate_torsion.phi _pdbx_validate_torsion.psi 1 1 ASP A 20 ? ? -78.92 -168.86 2 1 ILE A 29 ? ? -104.90 76.49 3 1 PHE A 114 ? ? -97.94 46.46 # loop_ _pdbx_unobs_or_zero_occ_residues.id _pdbx_unobs_or_zero_occ_residues.PDB_model_num _pdbx_unobs_or_zero_occ_residues.polymer_flag _pdbx_unobs_or_zero_occ_residues.occupancy_flag _pdbx_unobs_or_zero_occ_residues.auth_asym_id _pdbx_unobs_or_zero_occ_residues.auth_comp_id _pdbx_unobs_or_zero_occ_residues.auth_seq_id _pdbx_unobs_or_zero_occ_residues.PDB_ins_code _pdbx_unobs_or_zero_occ_residues.label_asym_id _pdbx_unobs_or_zero_occ_residues.label_comp_id _pdbx_unobs_or_zero_occ_residues.label_seq_id 1 1 Y 1 A ASN 163 ? A ASN 163 2 1 Y 1 A LEU 164 ? A LEU 164 # loop_ _pdbx_entity_nonpoly.entity_id _pdbx_entity_nonpoly.name _pdbx_entity_nonpoly.comp_id 2 'CHLORIDE ION' CL 3 BETA-MERCAPTOETHANOL BME 4 water HOH #

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